REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1s4f_1_C DATA FIRST_RESID 92 DATA SEQUENCE VIREHNKWIL KKIRFQGNLN TKKMLNPGKL SEQLDREGRK RNIYNHQIGT DATA SEQUENCE IMSSAGIRLE KLPIVRAQTD TKTFHEAIRD KIDKSENRQN PELHNKLLEI DATA SEQUENCE FHTIAQPTLK HTYGEVTWEQ LEAGVNRKGA AGFLEKKNIG EVLDSEKHLV DATA SEQUENCE EQLVRDLKAG RKIKYYETAI PKNEKRDVSD DWQAGDLVVE KRPRVIQYPE DATA SEQUENCE AKTRLAITKV MYNWVKQQPV VIPGYEGKTP LFNIFDKVRK EWDSFNEPVA DATA SEQUENCE VSFDTKAWDT QVTSKDLQLI GEIQKYYYKK EWHKFIDTIT DHMTEVPVIT DATA SEQUENCE ADGEVYIRNG QRGSGQPDTS AGNSMLNVLT MMYAFCESTG VPYKSFNRVA DATA SEQUENCE RIHVcGDDGF LITEKGLGLK FANKGMQILH EAGKPQKITE GEKMKVAYRF DATA SEQUENCE EDIEFcSHTP VPVRWSDNTS SHMAGRDTAV ILSKMATRLD SSXXRGTTAY DATA SEQUENCE EKAVAFSFLL MYSWNPLVRR ICLLVLSQQP ETDPSKHATY YYKGDPIGAY DATA SEQUENCE KDVIGRNLSE LKRTGFEKLA NLNLSLSTLG VWTKHTSKRI IQDCVAIGKE DATA SEQUENCE EGNWLVKPDR LISSKTGHLY IPDKGFTLQG KHY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 92 V HA 0.000 nan 4.120 nan 0.000 0.244 92 V C 0.000 176.100 176.094 0.009 0.000 1.182 92 V CA 0.000 62.303 62.300 0.004 0.000 1.235 92 V CB 0.000 31.824 31.823 0.002 0.000 1.184 93 I N -0.533 120.042 120.570 0.008 0.000 3.846 93 I HA 0.633 4.803 4.170 -0.000 0.000 0.233 93 I C 0.491 176.633 176.117 0.042 0.000 1.435 93 I CA -1.063 60.247 61.300 0.016 0.000 0.795 93 I CB 0.546 38.544 38.000 -0.005 0.000 1.760 93 I HN 0.012 nan 8.210 nan 0.000 0.818 94 R N 1.101 121.639 120.500 0.064 0.000 2.393 94 R HA 0.232 4.572 4.340 -0.000 0.000 0.310 94 R C 0.787 177.184 176.300 0.162 0.000 0.968 94 R CA -0.629 55.554 56.100 0.138 0.000 0.867 94 R CB 1.593 32.035 30.300 0.236 0.000 1.124 94 R HN 0.611 nan 8.270 nan 0.000 0.450 95 E N 1.771 122.073 120.200 0.171 0.000 2.086 95 E HA -0.265 4.085 4.350 -0.000 0.000 0.200 95 E C 1.360 178.095 176.600 0.225 0.000 1.012 95 E CA 2.007 58.502 56.400 0.157 0.000 0.812 95 E CB -0.237 29.535 29.700 0.120 0.000 0.743 95 E HN 0.738 nan 8.360 nan 0.000 0.453 96 H N -0.717 118.411 119.070 0.097 0.000 2.566 96 H HA 0.159 4.715 4.556 -0.000 0.000 0.277 96 H C 1.071 176.555 175.328 0.261 0.000 1.046 96 H CA 0.394 56.522 56.048 0.134 0.000 1.172 96 H CB 0.062 29.872 29.762 0.081 0.000 1.319 96 H HN -0.034 nan 8.280 nan 0.000 0.621 97 N N 0.288 119.015 118.700 0.045 0.000 2.193 97 N HA 0.018 4.758 4.740 -0.000 0.000 0.210 97 N C 0.964 176.437 175.510 -0.062 0.000 1.215 97 N CA 0.032 53.103 53.050 0.034 0.000 0.901 97 N CB 0.435 38.838 38.487 -0.140 0.000 1.060 97 N HN 0.371 nan 8.380 nan 0.000 0.508 98 K N 0.895 121.306 120.400 0.018 0.000 2.280 98 K HA -0.081 4.239 4.320 -0.000 0.000 0.202 98 K C 1.743 178.283 176.600 -0.100 0.000 1.047 98 K CA 0.658 56.913 56.287 -0.055 0.000 0.942 98 K CB -0.135 32.375 32.500 0.017 0.000 0.739 98 K HN 0.415 nan 8.250 nan 0.000 0.457 99 W N 1.021 122.311 121.300 -0.016 0.000 2.316 99 W HA -0.239 4.421 4.660 -0.000 0.000 0.279 99 W C 1.283 177.795 176.519 -0.012 0.000 1.208 99 W CA 0.540 57.879 57.345 -0.011 0.000 1.182 99 W CB -0.729 28.724 29.460 -0.011 0.000 1.134 99 W HN 0.013 nan 8.180 nan 0.000 0.560 100 I N 1.250 121.113 120.570 -1.178 0.000 2.585 100 I HA -0.036 4.134 4.170 -0.000 0.000 0.254 100 I C 2.531 178.365 176.117 -0.471 0.000 1.129 100 I CA 0.696 61.318 61.300 -1.130 0.000 1.455 100 I CB -0.678 36.518 38.000 -1.340 0.000 1.111 100 I HN -0.153 nan 8.210 nan 0.000 0.433 101 L N 0.296 121.314 121.223 -0.341 0.000 2.671 101 L HA -0.246 4.094 4.340 -0.000 0.000 0.236 101 L C 1.504 178.301 176.870 -0.122 0.000 1.178 101 L CA 1.273 56.003 54.840 -0.183 0.000 0.829 101 L CB -0.559 41.425 42.059 -0.125 0.000 0.956 101 L HN 0.266 nan 8.230 nan 0.000 0.455 102 K N -0.959 119.371 120.400 -0.116 0.000 2.358 102 K HA 0.084 4.404 4.320 -0.000 0.000 0.200 102 K C 1.182 177.754 176.600 -0.047 0.000 1.030 102 K CA -0.068 56.185 56.287 -0.057 0.000 1.097 102 K CB 0.522 33.015 32.500 -0.012 0.000 0.862 102 K HN 0.174 nan 8.250 nan 0.000 0.534 103 K N 0.719 121.074 120.400 -0.076 0.000 2.358 103 K HA 0.232 4.552 4.320 -0.000 0.000 0.197 103 K C 0.280 176.863 176.600 -0.028 0.000 1.025 103 K CA 0.051 56.314 56.287 -0.039 0.000 1.104 103 K CB 0.584 33.057 32.500 -0.045 0.000 0.855 103 K HN 0.071 nan 8.250 nan 0.000 0.531 104 I N 1.348 121.888 120.570 -0.050 0.000 2.575 104 I HA 0.057 4.227 4.170 -0.000 0.000 0.285 104 I C 1.347 177.418 176.117 -0.077 0.000 1.085 104 I CA 0.074 61.357 61.300 -0.029 0.000 1.403 104 I CB 0.775 38.750 38.000 -0.041 0.000 1.409 104 I HN 0.039 nan 8.210 nan 0.000 0.557 105 R N 3.984 124.413 120.500 -0.117 0.000 2.568 105 R HA 0.291 4.631 4.340 -0.000 0.000 0.254 105 R C -0.759 174.984 176.300 -0.929 0.000 0.925 105 R CA 0.194 55.975 56.100 -0.531 0.000 1.025 105 R CB 0.760 30.645 30.300 -0.692 0.000 1.428 105 R HN 0.423 nan 8.270 nan 0.000 0.573 106 F N 0.187 120.158 119.950 0.034 0.000 2.650 106 F HA 0.424 4.951 4.527 -0.000 0.000 0.320 106 F C 0.252 176.063 175.800 0.017 0.000 1.091 106 F CA -1.267 56.755 58.000 0.036 0.000 0.962 106 F CB 0.732 39.773 39.000 0.068 0.000 1.363 106 F HN -0.370 nan 8.300 nan 0.000 0.482 107 Q N 0.302 120.225 119.800 0.204 0.000 2.354 107 Q HA 0.515 4.855 4.340 -0.000 0.000 0.244 107 Q C 0.159 176.220 176.000 0.102 0.000 0.969 107 Q CA 0.031 55.897 55.803 0.105 0.000 0.885 107 Q CB 1.163 29.943 28.738 0.070 0.000 1.241 107 Q HN 0.848 nan 8.270 nan 0.000 0.461 108 G N 1.740 110.573 108.800 0.055 0.000 2.442 108 G HA2 0.048 4.008 3.960 -0.000 0.000 0.249 108 G HA3 0.048 4.008 3.960 -0.000 0.000 0.249 108 G C -0.044 174.869 174.900 0.021 0.000 1.263 108 G CA -0.447 44.675 45.100 0.036 0.000 0.846 108 G HN 0.734 nan 8.290 nan 0.000 0.555 109 N N 1.045 119.753 118.700 0.013 0.000 2.238 109 N HA 0.089 4.829 4.740 -0.000 0.000 0.222 109 N C -0.210 175.292 175.510 -0.014 0.000 1.133 109 N CA 0.087 53.134 53.050 -0.005 0.000 0.854 109 N CB 0.784 39.268 38.487 -0.004 0.000 1.041 109 N HN 0.342 nan 8.380 nan 0.000 0.510 110 L N 2.179 123.396 121.223 -0.010 0.000 2.294 110 L HA 0.281 4.621 4.340 -0.000 0.000 0.283 110 L C 0.372 177.233 176.870 -0.015 0.000 1.015 110 L CA -0.877 53.956 54.840 -0.013 0.000 0.831 110 L CB 0.894 42.947 42.059 -0.010 0.000 1.217 110 L HN 0.015 nan 8.230 nan 0.000 0.420 111 N N 1.842 120.530 118.700 -0.020 0.000 3.103 111 N HA -0.029 4.711 4.740 -0.000 0.000 0.305 111 N C 0.053 175.554 175.510 -0.016 0.000 1.232 111 N CA -0.440 52.598 53.050 -0.019 0.000 1.190 111 N CB -0.137 38.336 38.487 -0.025 0.000 1.461 111 N HN 0.612 nan 8.380 nan 0.000 0.538 112 T N -0.441 114.105 114.554 -0.013 0.000 2.792 112 T HA 0.043 4.393 4.350 -0.000 0.000 0.286 112 T C 1.186 175.879 174.700 -0.011 0.000 0.970 112 T CA -0.443 61.650 62.100 -0.011 0.000 1.187 112 T CB 1.086 69.948 68.868 -0.010 0.000 0.915 112 T HN 0.194 nan 8.240 nan 0.000 0.529 113 K N 2.812 123.206 120.400 -0.010 0.000 2.025 113 K HA -0.018 4.302 4.320 -0.000 0.000 0.207 113 K C 1.574 178.170 176.600 -0.007 0.000 1.049 113 K CA 1.149 57.431 56.287 -0.009 0.000 0.933 113 K CB -0.024 32.471 32.500 -0.008 0.000 0.714 113 K HN 0.517 nan 8.250 nan 0.000 0.438 114 K N -0.583 119.813 120.400 -0.006 0.000 2.373 114 K HA 0.287 4.607 4.320 -0.000 0.000 0.200 114 K C 0.957 177.555 176.600 -0.004 0.000 1.054 114 K CA 0.023 56.308 56.287 -0.004 0.000 1.065 114 K CB 0.774 33.273 32.500 -0.002 0.000 0.886 114 K HN 0.104 nan 8.250 nan 0.000 0.546 115 M N 0.760 120.357 119.600 -0.006 0.000 2.528 115 M HA 0.305 4.785 4.480 -0.000 0.000 0.318 115 M C -0.506 175.789 176.300 -0.010 0.000 1.195 115 M CA -0.928 54.368 55.300 -0.007 0.000 1.000 115 M CB 1.572 34.167 32.600 -0.007 0.000 1.615 115 M HN -0.126 nan 8.290 nan 0.000 0.469 116 L N 3.219 124.435 121.223 -0.012 0.000 2.287 116 L HA 0.248 4.588 4.340 -0.000 0.000 0.280 116 L C -0.268 176.589 176.870 -0.022 0.000 1.055 116 L CA -0.171 54.659 54.840 -0.016 0.000 0.863 116 L CB 0.052 42.100 42.059 -0.017 0.000 1.245 116 L HN 0.569 nan 8.230 nan 0.000 0.432 117 N N 5.543 124.232 118.700 -0.019 0.000 2.719 117 N HA 0.266 5.006 4.740 -0.000 0.000 0.243 117 N C -1.826 173.672 175.510 -0.019 0.000 1.104 117 N CA -1.638 51.401 53.050 -0.019 0.000 0.981 117 N CB 0.737 39.216 38.487 -0.013 0.000 1.290 117 N HN 0.286 nan 8.380 nan 0.000 0.513 118 P HA -0.011 nan 4.420 nan 0.000 0.212 118 P C 0.527 177.819 177.300 -0.014 0.000 0.907 118 P CA 1.249 64.329 63.100 -0.033 0.000 0.993 118 P CB -0.093 31.572 31.700 -0.059 0.000 0.646 119 G N -2.045 106.750 108.800 -0.008 0.000 3.259 119 G HA2 0.565 4.525 3.960 -0.000 0.000 0.178 119 G HA3 0.565 4.525 3.960 -0.000 0.000 0.178 119 G C -1.222 173.711 174.900 0.056 0.000 1.129 119 G CA -0.340 44.778 45.100 0.030 0.000 0.816 119 G HN 0.356 nan 8.290 nan 0.000 0.634 120 K N -0.085 120.391 120.400 0.127 0.000 2.501 120 K HA 0.503 4.823 4.320 -0.000 0.000 0.252 120 K C -0.556 176.195 176.600 0.250 0.000 0.934 120 K CA -0.728 55.651 56.287 0.154 0.000 0.797 120 K CB 1.852 34.444 32.500 0.153 0.000 1.270 120 K HN 0.265 nan 8.250 nan 0.000 0.431 121 L N 2.278 123.597 121.223 0.160 0.000 2.474 121 L HA 0.056 4.396 4.340 -0.000 0.000 0.259 121 L C 1.675 178.743 176.870 0.329 0.000 1.232 121 L CA 0.532 55.477 54.840 0.175 0.000 0.821 121 L CB 1.209 43.316 42.059 0.080 0.000 1.108 121 L HN 1.019 nan 8.230 nan 0.000 0.495 122 S N -0.937 114.964 115.700 0.335 0.000 2.486 122 S HA 0.064 4.534 4.470 -0.000 0.000 0.220 122 S C 0.526 175.232 174.600 0.177 0.000 1.011 122 S CA -0.345 58.144 58.200 0.482 0.000 0.921 122 S CB 0.127 63.565 63.200 0.397 0.000 0.785 122 S HN 0.652 nan 8.310 nan 0.000 0.517 123 E N 0.626 120.882 120.200 0.094 0.000 2.280 123 E HA 0.578 4.928 4.350 -0.000 0.000 0.261 123 E C -0.671 175.915 176.600 -0.023 0.000 1.088 123 E CA -0.598 55.813 56.400 0.018 0.000 0.915 123 E CB 0.632 30.345 29.700 0.022 0.000 1.141 123 E HN 0.298 nan 8.360 nan 0.000 0.433 124 Q N 0.312 120.082 119.800 -0.050 0.000 2.462 124 Q HA 0.347 4.687 4.340 -0.000 0.000 0.285 124 Q C -1.771 174.201 176.000 -0.045 0.000 1.035 124 Q CA -0.953 54.813 55.803 -0.062 0.000 0.799 124 Q CB 1.947 30.621 28.738 -0.107 0.000 1.452 124 Q HN 0.207 nan 8.270 nan 0.000 0.404 125 L N 3.969 125.169 121.223 -0.038 0.000 2.270 125 L HA 0.243 4.583 4.340 -0.000 0.000 0.286 125 L C -0.712 176.138 176.870 -0.033 0.000 1.059 125 L CA -0.245 54.577 54.840 -0.029 0.000 0.839 125 L CB 0.142 42.190 42.059 -0.018 0.000 1.221 125 L HN 0.586 nan 8.230 nan 0.000 0.431 126 D N 2.847 123.226 120.400 -0.036 0.000 2.364 126 D HA -0.094 4.546 4.640 -0.000 0.000 0.236 126 D C 0.186 176.469 176.300 -0.028 0.000 1.221 126 D CA -0.192 53.785 54.000 -0.037 0.000 0.891 126 D CB 0.610 41.387 40.800 -0.038 0.000 1.190 126 D HN 0.165 nan 8.370 nan 0.000 0.449 127 R N 0.197 120.681 120.500 -0.026 0.000 4.138 127 R HA 0.216 4.556 4.340 -0.000 0.000 0.206 127 R C -0.296 175.993 176.300 -0.018 0.000 1.667 127 R CA -0.067 56.021 56.100 -0.020 0.000 1.481 127 R CB -0.882 29.407 30.300 -0.017 0.000 1.388 127 R HN 0.540 nan 8.270 nan 0.000 0.776 128 E N -1.410 118.779 120.200 -0.018 0.000 2.534 128 E HA 0.184 4.534 4.350 -0.000 0.000 0.179 128 E C 0.768 177.359 176.600 -0.015 0.000 0.916 128 E CA 0.726 57.116 56.400 -0.017 0.000 1.354 128 E CB 0.578 30.265 29.700 -0.021 0.000 1.321 128 E HN 0.366 nan 8.360 nan 0.000 0.663 129 G N 0.608 109.399 108.800 -0.014 0.000 2.279 129 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.223 129 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.223 129 G C 0.306 175.199 174.900 -0.012 0.000 1.015 129 G CA -0.039 45.054 45.100 -0.011 0.000 0.621 129 G HN 0.065 nan 8.290 nan 0.000 0.506 130 R N 1.242 121.732 120.500 -0.017 0.000 2.570 130 R HA 0.267 4.607 4.340 -0.000 0.000 0.277 130 R C 0.444 176.732 176.300 -0.019 0.000 1.039 130 R CA 0.001 56.090 56.100 -0.018 0.000 1.065 130 R CB 0.740 31.026 30.300 -0.023 0.000 0.964 130 R HN 0.437 nan 8.270 nan 0.000 0.428 131 K N 4.547 124.938 120.400 -0.015 0.000 2.319 131 K HA 0.086 4.406 4.320 -0.000 0.000 0.237 131 K C -0.495 176.093 176.600 -0.020 0.000 1.113 131 K CA -0.581 55.697 56.287 -0.015 0.000 1.072 131 K CB 0.171 32.669 32.500 -0.003 0.000 1.734 131 K HN 0.328 nan 8.250 nan 0.000 0.429 132 R N 0.904 121.386 120.500 -0.031 0.000 2.528 132 R HA 0.242 4.582 4.340 -0.000 0.000 0.271 132 R C -0.603 175.671 176.300 -0.044 0.000 1.056 132 R CA -0.599 55.480 56.100 -0.036 0.000 1.117 132 R CB -0.136 30.138 30.300 -0.043 0.000 1.085 132 R HN 0.166 nan 8.270 nan 0.000 0.530 133 N N 0.398 119.077 118.700 -0.035 0.000 2.520 133 N HA 0.154 4.894 4.740 -0.000 0.000 0.273 133 N C 0.535 175.987 175.510 -0.096 0.000 1.155 133 N CA -0.124 52.907 53.050 -0.032 0.000 0.967 133 N CB 0.632 39.132 38.487 0.022 0.000 1.092 133 N HN 0.595 nan 8.380 nan 0.000 0.457 134 I N 1.205 121.650 120.570 -0.208 0.000 2.163 134 I HA -0.216 3.954 4.170 -0.000 0.000 0.240 134 I C 0.322 176.178 176.117 -0.435 0.000 1.081 134 I CA 1.285 62.303 61.300 -0.469 0.000 1.353 134 I CB -0.151 37.299 38.000 -0.916 0.000 1.054 134 I HN 0.529 nan 8.210 nan 0.000 0.407 135 Y N -0.332 119.996 120.300 0.045 0.000 2.780 135 Y HA 0.339 4.889 4.550 -0.000 0.000 0.340 135 Y C 0.430 176.379 175.900 0.082 0.000 1.216 135 Y CA -1.262 56.874 58.100 0.060 0.000 1.245 135 Y CB 0.229 38.741 38.460 0.088 0.000 1.492 135 Y HN -0.128 nan 8.280 nan 0.000 0.660 136 N N 0.413 119.292 118.700 0.298 0.000 2.425 136 N HA 0.083 4.823 4.740 -0.000 0.000 0.268 136 N C 0.239 175.881 175.510 0.219 0.000 0.991 136 N CA -0.198 52.979 53.050 0.211 0.000 0.931 136 N CB 1.064 39.639 38.487 0.146 0.000 1.130 136 N HN 0.684 nan 8.380 nan 0.000 0.493 137 H N 2.749 121.884 119.070 0.109 0.000 2.280 137 H HA -0.141 4.415 4.556 -0.000 0.000 0.294 137 H C 1.300 176.660 175.328 0.052 0.000 1.064 137 H CA 2.109 58.207 56.048 0.083 0.000 1.208 137 H CB 0.427 30.229 29.762 0.068 0.000 1.365 137 H HN 0.495 nan 8.280 nan 0.000 0.511 138 Q N 0.099 119.882 119.800 -0.028 0.000 2.045 138 Q HA -0.154 4.186 4.340 -0.000 0.000 0.206 138 Q C 2.872 178.814 176.000 -0.096 0.000 0.991 138 Q CA 1.847 57.580 55.803 -0.117 0.000 0.851 138 Q CB -0.532 28.195 28.738 -0.019 0.000 0.911 138 Q HN 0.586 nan 8.270 nan 0.000 0.418 139 I N 0.145 120.689 120.570 -0.044 0.000 2.179 139 I HA -0.211 3.959 4.170 -0.000 0.000 0.242 139 I C 2.365 178.432 176.117 -0.084 0.000 1.088 139 I CA 1.375 62.635 61.300 -0.067 0.000 1.357 139 I CB -0.720 37.239 38.000 -0.069 0.000 1.051 139 I HN 0.250 nan 8.210 nan 0.000 0.409 140 G N 0.256 109.020 108.800 -0.059 0.000 2.402 140 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.216 140 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.216 140 G C 1.632 176.479 174.900 -0.089 0.000 1.162 140 G CA 1.223 46.271 45.100 -0.085 0.000 0.777 140 G HN 0.314 nan 8.290 nan 0.000 0.539 141 T N 1.751 116.242 114.554 -0.105 0.000 2.684 141 T HA -0.131 4.219 4.350 -0.000 0.000 0.267 141 T C 2.357 176.990 174.700 -0.111 0.000 1.036 141 T CA 1.251 63.274 62.100 -0.128 0.000 1.148 141 T CB -0.216 68.522 68.868 -0.215 0.000 0.863 141 T HN 0.284 nan 8.240 nan 0.000 0.436 142 I N 0.687 121.190 120.570 -0.111 0.000 2.361 142 I HA -0.142 4.028 4.170 -0.000 0.000 0.251 142 I C 2.522 178.594 176.117 -0.074 0.000 1.133 142 I CA 1.268 62.513 61.300 -0.091 0.000 1.413 142 I CB -0.449 37.498 38.000 -0.089 0.000 1.073 142 I HN 0.238 nan 8.210 nan 0.000 0.424 143 M N -0.405 119.147 119.600 -0.079 0.000 2.254 143 M HA -0.116 4.364 4.480 -0.000 0.000 0.265 143 M C 2.263 178.534 176.300 -0.050 0.000 1.066 143 M CA 1.265 56.527 55.300 -0.063 0.000 1.123 143 M CB -0.276 32.270 32.600 -0.090 0.000 1.388 143 M HN 0.066 nan 8.290 nan 0.000 0.425 144 S N -0.004 115.655 115.700 -0.069 0.000 2.489 144 S HA -0.024 4.446 4.470 -0.000 0.000 0.228 144 S C 1.971 176.538 174.600 -0.056 0.000 0.995 144 S CA 0.624 58.782 58.200 -0.069 0.000 0.934 144 S CB -0.066 63.070 63.200 -0.107 0.000 0.771 144 S HN 0.387 nan 8.310 nan 0.000 0.522 145 S N 1.834 117.501 115.700 -0.055 0.000 2.343 145 S HA 0.060 4.529 4.470 -0.000 0.000 0.219 145 S C 1.155 175.738 174.600 -0.029 0.000 1.033 145 S CA 0.948 59.119 58.200 -0.049 0.000 1.014 145 S CB -0.272 62.894 63.200 -0.056 0.000 0.915 145 S HN 0.642 nan 8.310 nan 0.000 0.435 146 A N 0.750 123.561 122.820 -0.015 0.000 2.287 146 A HA 0.576 4.896 4.320 -0.000 0.000 0.273 146 A C 0.885 178.484 177.584 0.025 0.000 1.091 146 A CA -0.060 51.982 52.037 0.009 0.000 0.817 146 A CB -0.089 18.927 19.000 0.026 0.000 1.069 146 A HN 0.394 nan 8.150 nan 0.000 0.492 147 G N 0.479 109.304 108.800 0.042 0.000 2.843 147 G HA2 0.420 4.380 3.960 -0.000 0.000 0.275 147 G HA3 0.420 4.380 3.960 -0.000 0.000 0.275 147 G C -0.227 174.727 174.900 0.089 0.000 0.709 147 G CA 0.030 45.157 45.100 0.046 0.000 2.089 147 G HN 0.510 nan 8.290 nan 0.000 0.571 148 I N 1.098 121.710 120.570 0.069 0.000 2.382 148 I HA 0.273 4.443 4.170 -0.000 0.000 0.286 148 I C 0.123 176.272 176.117 0.052 0.000 1.002 148 I CA -0.922 60.425 61.300 0.079 0.000 1.135 148 I CB 1.815 39.843 38.000 0.048 0.000 1.288 148 I HN 0.128 nan 8.210 nan 0.000 0.448 149 R N 5.915 126.463 120.500 0.080 0.000 2.272 149 R HA 0.259 4.599 4.340 -0.000 0.000 0.334 149 R C 1.057 177.415 176.300 0.097 0.000 1.117 149 R CA -0.194 55.977 56.100 0.118 0.000 0.966 149 R CB 0.399 30.779 30.300 0.132 0.000 1.049 149 R HN 0.681 nan 8.270 nan 0.000 0.477 150 L N 2.282 123.564 121.223 0.098 0.000 2.261 150 L HA -0.181 4.159 4.340 -0.000 0.000 0.216 150 L C 1.878 178.755 176.870 0.012 0.000 1.114 150 L CA 1.172 55.932 54.840 -0.134 0.000 0.777 150 L CB -0.347 41.403 42.059 -0.514 0.000 0.910 150 L HN 0.670 nan 8.230 nan 0.000 0.440 151 E N 0.566 120.854 120.200 0.147 0.000 2.359 151 E HA -0.054 4.296 4.350 -0.000 0.000 0.187 151 E C 0.696 177.400 176.600 0.174 0.000 1.081 151 E CA 0.173 56.641 56.400 0.113 0.000 0.929 151 E CB 0.325 30.080 29.700 0.091 0.000 1.086 151 E HN 0.391 nan 8.360 nan 0.000 0.462 152 K N 0.529 121.034 120.400 0.175 0.000 2.517 152 K HA 0.257 4.577 4.320 -0.000 0.000 0.210 152 K C 0.455 177.195 176.600 0.232 0.000 1.166 152 K CA -0.221 56.214 56.287 0.247 0.000 1.030 152 K CB 0.858 33.451 32.500 0.155 0.000 0.974 152 K HN 0.175 nan 8.250 nan 0.000 0.585 153 L N 4.526 125.810 121.223 0.102 0.000 2.536 153 L HA 0.111 4.451 4.340 -0.000 0.000 0.282 153 L C -2.233 174.558 176.870 -0.133 0.000 1.174 153 L CA -1.500 53.333 54.840 -0.011 0.000 0.989 153 L CB -0.558 41.481 42.059 -0.033 0.000 1.311 153 L HN -0.302 nan 8.230 nan 0.000 0.455 154 P HA -0.025 nan 4.420 nan 0.000 0.252 154 P C -0.475 176.567 177.300 -0.431 0.000 1.136 154 P CA 0.903 63.648 63.100 -0.591 0.000 0.778 154 P CB 0.137 31.600 31.700 -0.394 0.000 0.722 155 I N 3.489 123.764 120.570 -0.491 0.000 2.688 155 I HA 0.301 4.471 4.170 -0.000 0.000 0.287 155 I C -1.390 174.580 176.117 -0.245 0.000 1.707 155 I CA -0.529 60.607 61.300 -0.273 0.000 1.043 155 I CB 1.476 39.395 38.000 -0.136 0.000 1.540 155 I HN 0.164 nan 8.210 nan 0.000 0.463 156 V N 3.243 123.045 119.914 -0.187 0.000 3.048 156 V HA 0.683 4.803 4.120 -0.000 0.000 0.303 156 V C -0.923 175.120 176.094 -0.086 0.000 1.214 156 V CA -1.038 61.190 62.300 -0.120 0.000 0.984 156 V CB 2.093 33.850 31.823 -0.110 0.000 1.054 156 V HN 0.710 nan 8.190 nan 0.000 0.430 157 R N 2.921 123.384 120.500 -0.063 0.000 2.288 157 R HA 0.680 5.019 4.340 -0.000 0.000 0.330 157 R C 0.668 176.941 176.300 -0.045 0.000 1.069 157 R CA 0.546 56.612 56.100 -0.056 0.000 0.941 157 R CB 0.879 31.148 30.300 -0.051 0.000 0.998 157 R HN 1.220 nan 8.270 nan 0.000 0.452 158 A N 3.972 126.762 122.820 -0.050 0.000 2.553 158 A HA -0.087 4.233 4.320 -0.000 0.000 0.258 158 A C 0.046 177.611 177.584 -0.033 0.000 1.069 158 A CA 0.041 52.052 52.037 -0.044 0.000 0.767 158 A CB -0.155 18.812 19.000 -0.054 0.000 0.997 158 A HN 0.766 nan 8.150 nan 0.000 0.512 159 Q N 2.401 122.190 119.800 -0.018 0.000 2.385 159 Q HA 0.004 4.344 4.340 -0.000 0.000 0.273 159 Q C -0.050 175.945 176.000 -0.009 0.000 1.281 159 Q CA 0.529 56.328 55.803 -0.007 0.000 0.952 159 Q CB -0.410 28.331 28.738 0.007 0.000 1.419 159 Q HN 0.681 nan 8.270 nan 0.000 0.472 160 T N 2.397 116.942 114.554 -0.016 0.000 4.098 160 T HA 0.127 4.476 4.350 -0.000 0.000 0.291 160 T C -0.640 174.067 174.700 0.012 0.000 1.440 160 T CA -0.281 61.807 62.100 -0.019 0.000 1.164 160 T CB -0.178 68.671 68.868 -0.032 0.000 1.313 160 T HN 0.321 nan 8.240 nan 0.000 0.951 161 D N 0.481 120.901 120.400 0.033 0.000 2.375 161 D HA 0.324 4.964 4.640 -0.000 0.000 0.247 161 D C 1.246 177.573 176.300 0.044 0.000 1.061 161 D CA -0.375 53.646 54.000 0.034 0.000 0.834 161 D CB 1.530 42.340 40.800 0.018 0.000 1.247 161 D HN -0.029 nan 8.370 nan 0.000 0.489 162 T N 1.408 115.957 114.554 -0.009 0.000 2.751 162 T HA -0.258 4.092 4.350 -0.000 0.000 0.268 162 T C 1.638 176.164 174.700 -0.289 0.000 1.045 162 T CA 1.494 63.471 62.100 -0.205 0.000 1.142 162 T CB 0.056 68.798 68.868 -0.211 0.000 0.851 162 T HN 0.356 nan 8.240 nan 0.000 0.474 163 K N 0.598 120.941 120.400 -0.095 0.000 1.980 163 K HA -0.043 4.277 4.320 -0.000 0.000 0.208 163 K C 1.335 177.939 176.600 0.006 0.000 1.043 163 K CA 1.293 57.558 56.287 -0.036 0.000 0.938 163 K CB -0.175 32.325 32.500 -0.001 0.000 0.724 163 K HN 0.157 nan 8.250 nan 0.000 0.438 164 T N 1.614 116.189 114.554 0.034 0.000 3.829 164 T HA 0.014 4.364 4.350 -0.000 0.000 0.251 164 T C 0.270 175.059 174.700 0.148 0.000 1.030 164 T CA 0.298 62.439 62.100 0.069 0.000 0.954 164 T CB -0.624 68.271 68.868 0.045 0.000 1.120 164 T HN 0.368 nan 8.240 nan 0.000 0.633 165 F N -0.388 119.526 119.950 -0.059 0.000 1.835 165 F HA 0.105 4.632 4.527 -0.000 0.000 0.231 165 F C 1.925 177.742 175.800 0.027 0.000 1.216 165 F CA -0.411 57.563 58.000 -0.043 0.000 1.310 165 F CB 0.124 39.063 39.000 -0.101 0.000 1.827 165 F HN 0.102 nan 8.300 nan 0.000 0.352 166 H N 1.292 120.222 119.070 -0.232 0.000 2.407 166 H HA -0.224 4.332 4.556 -0.000 0.000 0.293 166 H C 1.581 176.868 175.328 -0.068 0.000 1.122 166 H CA 1.955 57.785 56.048 -0.363 0.000 1.232 166 H CB -0.177 29.415 29.762 -0.284 0.000 1.361 166 H HN 0.462 nan 8.280 nan 0.000 0.498 167 E N 0.209 120.494 120.200 0.143 0.000 2.219 167 E HA -0.224 4.126 4.350 -0.000 0.000 0.198 167 E C 2.347 179.012 176.600 0.109 0.000 0.998 167 E CA 0.665 57.127 56.400 0.103 0.000 0.818 167 E CB -0.040 29.712 29.700 0.087 0.000 0.741 167 E HN 0.569 nan 8.360 nan 0.000 0.477 168 A N 1.049 123.982 122.820 0.188 0.000 1.861 168 A HA -0.054 4.266 4.320 -0.000 0.000 0.212 168 A C 2.141 179.806 177.584 0.135 0.000 1.199 168 A CA 0.459 52.596 52.037 0.167 0.000 0.613 168 A CB -0.409 18.720 19.000 0.215 0.000 0.846 168 A HN 0.071 nan 8.150 nan 0.000 0.446 169 I N -0.189 120.490 120.570 0.183 0.000 2.118 169 I HA -0.273 3.897 4.170 -0.000 0.000 0.241 169 I C 1.693 177.784 176.117 -0.042 0.000 1.070 169 I CA 1.283 62.607 61.300 0.040 0.000 1.327 169 I CB -0.405 37.555 38.000 -0.067 0.000 1.034 169 I HN 0.223 nan 8.210 nan 0.000 0.405 170 R N 1.228 121.708 120.500 -0.034 0.000 2.808 170 R HA -0.094 4.246 4.340 -0.000 0.000 0.215 170 R C 0.165 176.456 176.300 -0.014 0.000 1.569 170 R CA 0.386 56.459 56.100 -0.045 0.000 1.396 170 R CB -0.356 29.927 30.300 -0.029 0.000 1.048 170 R HN 0.490 nan 8.270 nan 0.000 0.501 171 D N -1.229 119.167 120.400 -0.005 0.000 2.017 171 D HA 0.057 4.697 4.640 -0.000 0.000 0.336 171 D C 0.924 177.225 176.300 0.001 0.000 1.104 171 D CA 0.524 54.528 54.000 0.007 0.000 0.965 171 D CB 0.644 41.462 40.800 0.029 0.000 1.864 171 D HN 0.021 nan 8.370 nan 0.000 0.538 172 K N 0.052 120.453 120.400 0.002 0.000 2.363 172 K HA 0.363 4.683 4.320 -0.000 0.000 0.215 172 K C 2.049 178.637 176.600 -0.021 0.000 1.179 172 K CA 0.079 56.366 56.287 0.000 0.000 0.856 172 K CB 0.833 33.346 32.500 0.022 0.000 1.371 172 K HN -0.098 nan 8.250 nan 0.000 0.455 173 I N 3.188 123.739 120.570 -0.031 0.000 2.394 173 I HA -0.179 3.991 4.170 -0.000 0.000 0.251 173 I C 0.723 176.768 176.117 -0.121 0.000 1.136 173 I CA 0.982 62.244 61.300 -0.064 0.000 1.425 173 I CB -0.801 37.150 38.000 -0.082 0.000 1.079 173 I HN 0.285 nan 8.210 nan 0.000 0.425 174 D N 2.355 122.672 120.400 -0.138 0.000 2.594 174 D HA -0.108 4.532 4.640 -0.000 0.000 0.258 174 D C 0.339 176.581 176.300 -0.096 0.000 1.332 174 D CA 0.786 54.698 54.000 -0.146 0.000 1.022 174 D CB -0.367 40.366 40.800 -0.111 0.000 1.055 174 D HN 0.438 nan 8.370 nan 0.000 0.472 175 K N -1.347 119.006 120.400 -0.080 0.000 2.210 175 K HA 0.239 4.559 4.320 -0.000 0.000 0.256 175 K C 0.694 177.269 176.600 -0.041 0.000 0.854 175 K CA -0.228 56.027 56.287 -0.053 0.000 0.706 175 K CB 0.357 32.831 32.500 -0.044 0.000 1.474 175 K HN 0.092 nan 8.250 nan 0.000 0.371 176 S N 0.974 116.652 115.700 -0.036 0.000 4.312 176 S HA -0.307 4.163 4.470 -0.000 0.000 0.534 176 S C 0.191 174.773 174.600 -0.031 0.000 0.948 176 S CA 1.527 59.707 58.200 -0.034 0.000 3.362 176 S CB -0.417 62.758 63.200 -0.042 0.000 2.330 176 S HN 0.733 nan 8.310 nan 0.000 0.319 177 E N -0.789 119.387 120.200 -0.039 0.000 3.419 177 E HA 0.295 4.645 4.350 -0.000 0.000 0.330 177 E C -1.819 174.750 176.600 -0.052 0.000 1.127 177 E CA -0.242 56.133 56.400 -0.041 0.000 0.899 177 E CB 0.023 29.706 29.700 -0.028 0.000 1.169 177 E HN 0.583 nan 8.360 nan 0.000 0.498 178 N N 1.832 120.489 118.700 -0.071 0.000 2.483 178 N HA 0.240 4.980 4.740 -0.000 0.000 0.269 178 N C -0.196 175.275 175.510 -0.064 0.000 1.209 178 N CA -0.318 52.681 53.050 -0.085 0.000 0.969 178 N CB 0.596 39.006 38.487 -0.129 0.000 1.173 178 N HN 0.285 nan 8.380 nan 0.000 0.475 179 R N 0.992 121.450 120.500 -0.070 0.000 4.739 179 R HA 0.045 4.385 4.340 -0.000 0.000 0.203 179 R C 0.155 176.435 176.300 -0.033 0.000 2.125 179 R CA 0.070 56.147 56.100 -0.038 0.000 1.743 179 R CB -0.942 29.345 30.300 -0.021 0.000 1.271 179 R HN 0.356 nan 8.270 nan 0.000 0.746 180 Q N 1.784 121.563 119.800 -0.035 0.000 2.364 180 Q HA 0.004 4.344 4.340 -0.000 0.000 0.267 180 Q C 0.231 176.221 176.000 -0.017 0.000 0.999 180 Q CA 0.136 55.917 55.803 -0.036 0.000 0.886 180 Q CB 0.686 29.418 28.738 -0.009 0.000 1.243 180 Q HN 0.561 nan 8.270 nan 0.000 0.415 181 N N 2.246 120.923 118.700 -0.038 0.000 2.515 181 N HA 0.137 4.877 4.740 -0.000 0.000 0.279 181 N C -2.222 173.270 175.510 -0.030 0.000 1.164 181 N CA -1.438 51.604 53.050 -0.015 0.000 0.982 181 N CB 1.146 39.638 38.487 0.009 0.000 1.170 181 N HN 0.137 nan 8.380 nan 0.000 0.474 182 P HA -0.216 nan 4.420 nan 0.000 0.212 182 P C 0.954 178.259 177.300 0.007 0.000 1.174 182 P CA 1.528 64.644 63.100 0.026 0.000 0.934 182 P CB 0.113 31.833 31.700 0.033 0.000 0.791 183 E N -0.591 119.609 120.200 -0.000 0.000 2.267 183 E HA -0.146 4.204 4.350 -0.000 0.000 0.197 183 E C 2.113 178.632 176.600 -0.135 0.000 0.998 183 E CA 0.467 56.863 56.400 -0.007 0.000 0.830 183 E CB -1.073 28.663 29.700 0.060 0.000 0.751 183 E HN 0.276 nan 8.360 nan 0.000 0.491 184 L N 1.110 122.143 121.223 -0.315 0.000 2.054 184 L HA -0.354 3.986 4.340 -0.000 0.000 0.240 184 L C 2.602 179.132 176.870 -0.567 0.000 1.107 184 L CA 2.119 56.565 54.840 -0.657 0.000 0.833 184 L CB -0.558 41.001 42.059 -0.833 0.000 0.929 184 L HN 0.337 nan 8.230 nan 0.000 0.447 185 H N -0.700 118.274 119.070 -0.160 0.000 2.293 185 H HA -0.146 4.410 4.556 -0.000 0.000 0.300 185 H C 2.043 177.335 175.328 -0.060 0.000 1.082 185 H CA 1.478 57.460 56.048 -0.109 0.000 1.308 185 H CB -0.909 28.806 29.762 -0.078 0.000 1.375 185 H HN 0.488 nan 8.280 nan 0.000 0.495 186 N N 1.195 119.941 118.700 0.078 0.000 2.182 186 N HA -0.231 4.509 4.740 -0.000 0.000 0.200 186 N C 1.626 177.189 175.510 0.088 0.000 0.989 186 N CA 2.379 55.477 53.050 0.080 0.000 0.907 186 N CB -0.116 38.414 38.487 0.070 0.000 1.048 186 N HN 0.594 nan 8.380 nan 0.000 0.494 187 K N 0.175 120.611 120.400 0.059 0.000 2.240 187 K HA 0.203 4.523 4.320 -0.000 0.000 0.202 187 K C 2.216 178.822 176.600 0.010 0.000 1.053 187 K CA -0.054 56.292 56.287 0.098 0.000 0.973 187 K CB -0.397 32.212 32.500 0.181 0.000 0.924 187 K HN -0.041 nan 8.250 nan 0.000 0.477 188 L N 1.898 123.068 121.223 -0.088 0.000 2.113 188 L HA -0.294 4.046 4.340 -0.000 0.000 0.221 188 L C 2.506 179.353 176.870 -0.037 0.000 1.084 188 L CA 1.396 56.170 54.840 -0.109 0.000 0.787 188 L CB -0.670 41.316 42.059 -0.122 0.000 0.893 188 L HN 0.270 nan 8.230 nan 0.000 0.440 189 L N -0.389 120.831 121.223 -0.006 0.000 1.989 189 L HA -0.286 4.054 4.340 -0.000 0.000 0.211 189 L C 2.566 179.360 176.870 -0.126 0.000 1.071 189 L CA 1.725 56.530 54.840 -0.058 0.000 0.749 189 L CB -0.171 41.894 42.059 0.011 0.000 0.890 189 L HN 0.288 nan 8.230 nan 0.000 0.431 190 E N 0.185 120.485 120.200 0.168 0.000 2.049 190 E HA -0.275 4.075 4.350 -0.000 0.000 0.198 190 E C 2.037 178.734 176.600 0.162 0.000 1.007 190 E CA 2.014 58.644 56.400 0.382 0.000 0.809 190 E CB -0.206 29.681 29.700 0.311 0.000 0.749 190 E HN 0.511 nan 8.360 nan 0.000 0.450 191 I N 0.207 120.796 120.570 0.032 0.000 2.248 191 I HA -0.266 3.904 4.170 -0.000 0.000 0.248 191 I C 2.211 178.328 176.117 0.000 0.000 1.107 191 I CA 1.028 62.301 61.300 -0.045 0.000 1.373 191 I CB -0.483 37.388 38.000 -0.215 0.000 1.055 191 I HN 0.173 nan 8.210 nan 0.000 0.418 192 F N 2.173 122.027 119.950 -0.160 0.000 2.084 192 F HA -0.213 4.314 4.527 -0.000 0.000 0.296 192 F C 2.687 178.388 175.800 -0.165 0.000 1.111 192 F CA 1.633 59.517 58.000 -0.194 0.000 1.224 192 F CB -0.880 37.932 39.000 -0.313 0.000 0.991 192 F HN 0.061 nan 8.300 nan 0.000 0.471 193 H N 0.195 118.963 119.070 -0.503 0.000 2.292 193 H HA -0.240 4.316 4.556 -0.000 0.000 0.292 193 H C 2.534 177.631 175.328 -0.386 0.000 1.100 193 H CA 2.614 58.321 56.048 -0.569 0.000 1.238 193 H CB -1.447 28.194 29.762 -0.202 0.000 1.355 193 H HN 0.448 nan 8.280 nan 0.000 0.484 194 T N 0.476 115.000 114.554 -0.051 0.000 2.721 194 T HA -0.171 4.179 4.350 -0.000 0.000 0.268 194 T C 1.962 176.638 174.700 -0.041 0.000 1.038 194 T CA 2.267 64.363 62.100 -0.007 0.000 1.145 194 T CB -0.562 68.347 68.868 0.068 0.000 0.858 194 T HN 0.415 nan 8.240 nan 0.000 0.459 195 I N 0.023 120.537 120.570 -0.094 0.000 3.783 195 I HA 0.597 4.767 4.170 -0.000 0.000 0.310 195 I C 1.140 177.198 176.117 -0.099 0.000 1.274 195 I CA -0.935 60.346 61.300 -0.031 0.000 1.294 195 I CB -0.737 37.297 38.000 0.057 0.000 1.051 195 I HN 0.271 nan 8.210 nan 0.000 0.435 196 A N 1.700 124.266 122.820 -0.422 0.000 2.511 196 A HA 0.404 4.724 4.320 -0.000 0.000 0.242 196 A C -0.035 177.468 177.584 -0.134 0.000 1.069 196 A CA 0.075 51.777 52.037 -0.559 0.000 0.763 196 A CB -0.158 17.979 19.000 -1.439 0.000 1.001 196 A HN 0.576 nan 8.150 nan 0.000 0.498 197 Q N 2.806 122.634 119.800 0.047 0.000 2.368 197 Q HA 0.313 4.653 4.340 -0.000 0.000 0.263 197 Q C -2.215 173.786 176.000 0.003 0.000 1.009 197 Q CA -1.755 54.076 55.803 0.046 0.000 0.818 197 Q CB 1.556 30.347 28.738 0.089 0.000 1.239 197 Q HN 0.473 nan 8.270 nan 0.000 0.464 198 P HA -0.144 nan 4.420 nan 0.000 0.221 198 P C -0.048 177.167 177.300 -0.141 0.000 1.145 198 P CA 1.129 64.179 63.100 -0.083 0.000 0.795 198 P CB 0.336 32.012 31.700 -0.039 0.000 0.775 199 T N -0.046 114.453 114.554 -0.092 0.000 2.806 199 T HA 0.342 4.692 4.350 -0.000 0.000 0.290 199 T C 0.822 175.445 174.700 -0.127 0.000 0.966 199 T CA -0.145 61.896 62.100 -0.099 0.000 1.060 199 T CB 0.309 69.147 68.868 -0.050 0.000 0.927 199 T HN -0.013 nan 8.240 nan 0.000 0.485 200 L N 0.250 121.357 121.223 -0.193 0.000 3.294 200 L HA -0.128 4.212 4.340 -0.000 0.000 0.437 200 L C 0.755 177.340 176.870 -0.474 0.000 0.749 200 L CA 0.444 55.115 54.840 -0.281 0.000 2.510 200 L CB -0.727 41.270 42.059 -0.103 0.000 1.159 200 L HN 0.518 nan 8.230 nan 0.000 0.602 201 K N 0.817 120.929 120.400 -0.480 0.000 2.382 201 K HA 0.094 4.414 4.320 -0.000 0.000 0.275 201 K C 0.984 177.289 176.600 -0.492 0.000 1.009 201 K CA 0.205 56.053 56.287 -0.732 0.000 0.970 201 K CB 0.308 32.352 32.500 -0.759 0.000 0.934 201 K HN 0.220 nan 8.250 nan 0.000 0.479 202 H N 1.275 120.139 119.070 -0.343 0.000 3.235 202 H HA -0.168 4.388 4.556 -0.000 0.000 0.269 202 H C 0.454 175.675 175.328 -0.179 0.000 1.077 202 H CA 1.664 57.598 56.048 -0.190 0.000 1.194 202 H CB -1.945 27.706 29.762 -0.186 0.000 1.292 202 H HN 0.747 nan 8.280 nan 0.000 0.326 203 T N -0.465 113.940 114.554 -0.248 0.000 3.085 203 T HA 0.002 4.352 4.350 -0.000 0.000 0.263 203 T C 0.734 175.325 174.700 -0.182 0.000 1.127 203 T CA 0.444 62.396 62.100 -0.247 0.000 1.103 203 T CB -0.008 68.635 68.868 -0.375 0.000 0.921 203 T HN 0.200 nan 8.240 nan 0.000 0.510 204 Y N 1.289 121.565 120.300 -0.039 0.000 2.295 204 Y HA 0.608 5.158 4.550 -0.000 0.000 0.331 204 Y C 1.159 177.116 175.900 0.095 0.000 1.311 204 Y CA -1.093 56.918 58.100 -0.148 0.000 1.430 204 Y CB 0.356 38.371 38.460 -0.741 0.000 1.339 204 Y HN 0.192 nan 8.280 nan 0.000 0.552 205 G N -0.280 108.792 108.800 0.454 0.000 2.325 205 G HA2 0.169 4.129 3.960 -0.000 0.000 0.297 205 G HA3 0.169 4.129 3.960 -0.000 0.000 0.297 205 G C -1.541 173.560 174.900 0.335 0.000 1.448 205 G CA -1.151 44.337 45.100 0.648 0.000 0.838 205 G HN 0.619 nan 8.290 nan 0.000 0.579 206 E N -0.031 120.152 120.200 -0.029 0.000 2.606 206 E HA 0.273 4.623 4.350 -0.000 0.000 0.248 206 E C 0.929 177.496 176.600 -0.055 0.000 1.005 206 E CA -0.213 56.016 56.400 -0.286 0.000 0.946 206 E CB 0.513 29.830 29.700 -0.637 0.000 0.928 206 E HN 1.011 nan 8.360 nan 0.000 0.494 207 V N 2.348 122.232 119.914 -0.050 0.000 3.513 207 V HA 0.558 4.678 4.120 -0.000 0.000 0.297 207 V C 0.122 176.125 176.094 -0.151 0.000 1.058 207 V CA -0.010 62.255 62.300 -0.058 0.000 1.003 207 V CB 1.487 33.270 31.823 -0.065 0.000 1.236 207 V HN 0.771 nan 8.190 nan 0.000 0.436 208 T N -1.097 113.354 114.554 -0.170 0.000 2.855 208 T HA 0.400 4.750 4.350 -0.000 0.000 0.281 208 T C -0.005 174.602 174.700 -0.156 0.000 1.007 208 T CA -0.058 61.871 62.100 -0.285 0.000 1.009 208 T CB 1.210 69.918 68.868 -0.267 0.000 0.983 208 T HN 1.211 nan 8.240 nan 0.000 0.455 209 W N 1.173 122.434 121.300 -0.065 0.000 2.956 209 W HA 0.159 4.819 4.660 -0.000 0.000 0.264 209 W C 0.653 177.132 176.519 -0.068 0.000 1.286 209 W CA -0.272 57.034 57.345 -0.065 0.000 1.316 209 W CB -1.496 27.941 29.460 -0.039 0.000 1.126 209 W HN 0.634 nan 8.180 nan 0.000 0.676 210 E N 0.410 120.714 120.200 0.174 0.000 2.150 210 E HA -0.210 4.139 4.350 -0.000 0.000 0.193 210 E C 2.151 178.769 176.600 0.031 0.000 0.985 210 E CA 1.798 58.261 56.400 0.105 0.000 0.814 210 E CB -0.359 29.367 29.700 0.043 0.000 0.752 210 E HN 0.641 nan 8.360 nan 0.000 0.466 211 Q N -0.642 119.127 119.800 -0.052 0.000 2.200 211 Q HA 0.044 4.384 4.340 -0.000 0.000 0.197 211 Q C 1.885 177.788 176.000 -0.161 0.000 0.953 211 Q CA 0.150 55.829 55.803 -0.206 0.000 0.851 211 Q CB -0.021 28.436 28.738 -0.468 0.000 0.938 211 Q HN 0.218 nan 8.270 nan 0.000 0.488 212 L N 1.472 122.663 121.223 -0.054 0.000 2.263 212 L HA -0.190 4.150 4.340 -0.000 0.000 0.216 212 L C 1.679 178.636 176.870 0.146 0.000 1.111 212 L CA 1.917 56.838 54.840 0.135 0.000 0.773 212 L CB -0.143 42.061 42.059 0.241 0.000 0.906 212 L HN 0.331 nan 8.230 nan 0.000 0.439 213 E N -0.973 119.288 120.200 0.101 0.000 2.460 213 E HA 0.170 4.520 4.350 -0.000 0.000 0.200 213 E C 1.130 177.758 176.600 0.046 0.000 1.011 213 E CA 0.417 56.848 56.400 0.051 0.000 0.912 213 E CB 0.108 29.813 29.700 0.008 0.000 0.953 213 E HN 0.430 nan 8.360 nan 0.000 0.494 214 A N 1.299 124.149 122.820 0.050 0.000 3.311 214 A HA 0.190 4.510 4.320 -0.000 0.000 0.285 214 A C 1.021 178.649 177.584 0.073 0.000 2.091 214 A CA 0.938 53.008 52.037 0.054 0.000 1.442 214 A CB -1.820 17.198 19.000 0.031 0.000 0.870 214 A HN 0.420 nan 8.150 nan 0.000 0.583 215 G N 0.255 109.089 108.800 0.057 0.000 2.341 215 G HA2 -0.032 3.928 3.960 -0.000 0.000 0.278 215 G HA3 -0.032 3.928 3.960 -0.000 0.000 0.278 215 G C 0.361 175.265 174.900 0.006 0.000 1.111 215 G CA 0.506 45.637 45.100 0.051 0.000 0.982 215 G HN 1.984 nan 8.290 nan 0.000 0.502 216 V N -2.288 117.625 119.914 -0.000 0.000 4.872 216 V HA 0.850 4.970 4.120 -0.000 0.000 0.269 216 V C 0.720 176.800 176.094 -0.023 0.000 1.201 216 V CA -0.016 62.264 62.300 -0.035 0.000 0.682 216 V CB 0.955 32.769 31.823 -0.015 0.000 1.200 216 V HN 0.648 nan 8.190 nan 0.000 0.366 217 N N -0.553 118.136 118.700 -0.018 0.000 2.542 217 N HA 0.401 5.141 4.740 -0.000 0.000 0.288 217 N C -0.476 175.017 175.510 -0.029 0.000 1.115 217 N CA -0.548 52.495 53.050 -0.012 0.000 0.924 217 N CB 1.460 39.959 38.487 0.019 0.000 1.526 217 N HN 0.636 nan 8.380 nan 0.000 0.515 218 R N 2.113 122.591 120.500 -0.037 0.000 2.978 218 R HA 0.352 4.692 4.340 -0.000 0.000 0.298 218 R C 0.159 176.428 176.300 -0.052 0.000 1.296 218 R CA -0.329 55.745 56.100 -0.045 0.000 1.181 218 R CB 0.317 30.589 30.300 -0.046 0.000 1.348 218 R HN 0.094 nan 8.270 nan 0.000 0.585 219 K N 0.726 121.092 120.400 -0.056 0.000 2.564 219 K HA 0.161 4.481 4.320 -0.000 0.000 0.201 219 K C 0.086 176.639 176.600 -0.080 0.000 1.086 219 K CA -0.069 56.179 56.287 -0.065 0.000 1.062 219 K CB 1.723 34.182 32.500 -0.068 0.000 0.849 219 K HN 0.331 nan 8.250 nan 0.000 0.529 220 G N 1.017 109.771 108.800 -0.077 0.000 2.349 220 G HA2 0.444 4.404 3.960 -0.000 0.000 0.281 220 G HA3 0.444 4.404 3.960 -0.000 0.000 0.281 220 G C 0.421 175.247 174.900 -0.124 0.000 1.182 220 G CA -0.079 44.956 45.100 -0.109 0.000 0.899 220 G HN 0.199 nan 8.290 nan 0.000 0.455 221 A N 2.197 124.890 122.820 -0.212 0.000 2.557 221 A HA 0.413 4.733 4.320 -0.000 0.000 0.257 221 A C 1.763 179.334 177.584 -0.022 0.000 1.148 221 A CA 1.169 53.108 52.037 -0.163 0.000 0.850 221 A CB 0.040 18.819 19.000 -0.367 0.000 1.089 221 A HN 1.687 nan 8.150 nan 0.000 0.525 222 A N -1.087 121.797 122.820 0.106 0.000 1.969 222 A HA 0.566 4.886 4.320 -0.000 0.000 0.205 222 A C 1.400 179.155 177.584 0.284 0.000 1.364 222 A CA 1.187 53.311 52.037 0.145 0.000 0.756 222 A CB -0.365 18.690 19.000 0.091 0.000 0.988 222 A HN 2.858 nan 8.150 nan 0.000 0.490 223 G N -1.497 107.529 108.800 0.377 0.000 3.373 223 G HA2 0.152 4.112 3.960 -0.000 0.000 0.685 223 G HA3 0.152 4.112 3.960 -0.000 0.000 0.685 223 G C 0.009 175.105 174.900 0.327 0.000 1.166 223 G CA -0.084 45.212 45.100 0.327 0.000 1.063 223 G HN 1.057 nan 8.290 nan 0.000 0.481 224 F N 1.004 121.021 119.950 0.111 0.000 3.002 224 F HA -0.416 4.111 4.527 -0.000 0.000 0.267 224 F C 2.460 178.276 175.800 0.026 0.000 1.389 224 F CA 3.288 61.315 58.000 0.044 0.000 1.673 224 F CB -0.691 38.288 39.000 -0.035 0.000 0.638 224 F HN 0.809 nan 8.300 nan 0.000 0.479 225 L N -0.064 121.250 121.223 0.152 0.000 2.798 225 L HA 0.160 4.500 4.340 -0.000 0.000 0.254 225 L C 0.219 177.136 176.870 0.079 0.000 1.176 225 L CA 0.389 55.238 54.840 0.015 0.000 0.991 225 L CB -1.129 40.910 42.059 -0.032 0.000 1.225 225 L HN 0.259 nan 8.230 nan 0.000 0.420 226 E N 0.443 120.716 120.200 0.121 0.000 2.277 226 E HA 0.220 4.569 4.350 -0.000 0.000 0.274 226 E C 0.610 177.239 176.600 0.047 0.000 1.022 226 E CA -0.458 56.010 56.400 0.114 0.000 0.853 226 E CB 1.209 30.999 29.700 0.150 0.000 1.086 226 E HN 0.063 nan 8.360 nan 0.000 0.397 227 K N 2.348 122.772 120.400 0.039 0.000 2.017 227 K HA 0.154 4.474 4.320 -0.000 0.000 0.207 227 K C 0.078 176.684 176.600 0.010 0.000 1.035 227 K CA 1.242 57.537 56.287 0.014 0.000 0.947 227 K CB -0.066 32.442 32.500 0.013 0.000 0.749 227 K HN 0.334 nan 8.250 nan 0.000 0.443 228 K N 0.531 120.939 120.400 0.015 0.000 2.313 228 K HA 0.335 4.655 4.320 -0.000 0.000 0.235 228 K C -0.581 176.025 176.600 0.010 0.000 1.035 228 K CA -0.813 55.477 56.287 0.005 0.000 0.868 228 K CB 1.161 33.659 32.500 -0.005 0.000 1.232 228 K HN 0.030 nan 8.250 nan 0.000 0.459 229 N N 0.326 119.023 118.700 -0.005 0.000 2.493 229 N HA 0.239 4.979 4.740 -0.000 0.000 0.275 229 N C -0.369 175.130 175.510 -0.018 0.000 1.186 229 N CA -0.610 52.433 53.050 -0.013 0.000 0.978 229 N CB 0.707 39.176 38.487 -0.029 0.000 1.184 229 N HN 0.271 nan 8.380 nan 0.000 0.487 230 I N 0.989 121.547 120.570 -0.020 0.000 2.683 230 I HA -0.030 4.140 4.170 -0.000 0.000 0.286 230 I C 1.480 177.574 176.117 -0.040 0.000 1.175 230 I CA 0.859 62.144 61.300 -0.024 0.000 1.429 230 I CB 0.145 38.133 38.000 -0.020 0.000 1.371 230 I HN 0.910 nan 8.210 nan 0.000 0.569 231 G N 4.042 112.809 108.800 -0.055 0.000 2.194 231 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.236 231 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.236 231 G C 0.597 175.464 174.900 -0.055 0.000 0.987 231 G CA 0.017 45.081 45.100 -0.059 0.000 0.635 231 G HN 0.667 nan 8.290 nan 0.000 0.520 232 E N -0.761 119.411 120.200 -0.048 0.000 2.541 232 E HA 0.231 4.581 4.350 -0.000 0.000 0.219 232 E C 1.737 178.313 176.600 -0.040 0.000 0.922 232 E CA 0.716 57.093 56.400 -0.039 0.000 1.095 232 E CB 0.848 30.531 29.700 -0.029 0.000 1.112 232 E HN 0.415 nan 8.360 nan 0.000 0.516 233 V N 1.300 121.185 119.914 -0.048 0.000 3.621 233 V HA 0.012 4.132 4.120 -0.000 0.000 0.285 233 V C 1.949 177.978 176.094 -0.110 0.000 1.346 233 V CA 0.330 62.599 62.300 -0.051 0.000 1.104 233 V CB 0.059 31.864 31.823 -0.031 0.000 0.913 233 V HN 0.113 nan 8.190 nan 0.000 0.432 234 L N 0.180 121.335 121.223 -0.114 0.000 2.291 234 L HA 0.015 4.355 4.340 -0.000 0.000 0.214 234 L C 1.664 178.445 176.870 -0.149 0.000 1.120 234 L CA 1.723 56.466 54.840 -0.162 0.000 0.799 234 L CB -0.173 41.817 42.059 -0.115 0.000 0.925 234 L HN 0.292 nan 8.230 nan 0.000 0.446 235 D N -0.786 119.559 120.400 -0.092 0.000 2.397 235 D HA 0.106 4.746 4.640 -0.000 0.000 0.262 235 D C 0.731 177.014 176.300 -0.028 0.000 1.323 235 D CA 0.925 54.890 54.000 -0.058 0.000 0.999 235 D CB -0.593 40.185 40.800 -0.037 0.000 0.971 235 D HN 0.355 nan 8.370 nan 0.000 0.338 236 S N -0.853 114.843 115.700 -0.006 0.000 2.525 236 S HA 0.609 5.079 4.470 -0.000 0.000 0.290 236 S C 0.174 174.792 174.600 0.030 0.000 1.152 236 S CA -0.431 57.786 58.200 0.028 0.000 1.072 236 S CB 3.068 66.257 63.200 -0.019 0.000 1.027 236 S HN 0.348 nan 8.310 nan 0.000 0.500 237 E N 0.390 120.658 120.200 0.112 0.000 3.789 237 E HA -0.154 4.196 4.350 -0.000 0.000 0.395 237 E C 0.745 177.468 176.600 0.205 0.000 0.487 237 E CA 0.761 57.229 56.400 0.114 0.000 1.759 237 E CB -1.613 28.114 29.700 0.044 0.000 1.946 237 E HN 0.708 nan 8.360 nan 0.000 0.471 238 K N 0.193 120.678 120.400 0.141 0.000 2.304 238 K HA -0.243 4.077 4.320 -0.000 0.000 0.204 238 K C 1.453 178.233 176.600 0.299 0.000 1.044 238 K CA 1.742 58.009 56.287 -0.033 0.000 0.932 238 K CB -0.374 31.841 32.500 -0.474 0.000 0.735 238 K HN 0.554 nan 8.250 nan 0.000 0.468 239 H N 0.563 119.729 119.070 0.160 0.000 2.317 239 H HA -0.019 4.537 4.556 -0.000 0.000 0.304 239 H C 2.380 177.796 175.328 0.148 0.000 1.067 239 H CA 0.830 56.980 56.048 0.171 0.000 1.352 239 H CB -0.211 29.616 29.762 0.107 0.000 1.398 239 H HN 0.068 nan 8.280 nan 0.000 0.510 240 L N 0.904 122.287 121.223 0.267 0.000 1.978 240 L HA -0.227 4.113 4.340 -0.000 0.000 0.218 240 L C 2.784 179.758 176.870 0.174 0.000 1.075 240 L CA 1.204 56.147 54.840 0.171 0.000 0.767 240 L CB -0.916 41.217 42.059 0.123 0.000 0.890 240 L HN 0.091 nan 8.230 nan 0.000 0.434 241 V N 0.197 120.228 119.914 0.195 0.000 2.236 241 V HA -0.390 3.730 4.120 -0.000 0.000 0.255 241 V C 2.469 178.670 176.094 0.179 0.000 1.068 241 V CA 2.422 64.841 62.300 0.200 0.000 1.044 241 V CB -0.822 31.169 31.823 0.280 0.000 0.653 241 V HN 0.511 nan 8.190 nan 0.000 0.448 242 E N -0.567 119.749 120.200 0.193 0.000 2.169 242 E HA -0.372 3.978 4.350 -0.000 0.000 0.202 242 E C 2.240 178.903 176.600 0.104 0.000 1.016 242 E CA 1.808 58.272 56.400 0.107 0.000 0.817 242 E CB -0.228 29.526 29.700 0.090 0.000 0.736 242 E HN 0.579 nan 8.360 nan 0.000 0.462 243 Q N 0.750 120.624 119.800 0.123 0.000 2.172 243 Q HA -0.041 4.299 4.340 -0.000 0.000 0.200 243 Q C 1.915 177.987 176.000 0.121 0.000 0.964 243 Q CA 0.867 56.738 55.803 0.113 0.000 0.855 243 Q CB -0.125 28.679 28.738 0.109 0.000 0.918 243 Q HN 0.331 nan 8.270 nan 0.000 0.444 244 L N -0.975 120.325 121.223 0.130 0.000 1.988 244 L HA -0.160 4.180 4.340 -0.000 0.000 0.207 244 L C 2.019 178.988 176.870 0.166 0.000 1.071 244 L CA 1.175 56.100 54.840 0.140 0.000 0.744 244 L CB -0.363 41.779 42.059 0.138 0.000 0.893 244 L HN 0.110 nan 8.230 nan 0.000 0.433 245 V N 0.018 120.019 119.914 0.146 0.000 2.324 245 V HA -0.360 3.760 4.120 -0.000 0.000 0.250 245 V C 2.593 178.790 176.094 0.172 0.000 1.060 245 V CA 2.267 64.645 62.300 0.130 0.000 1.042 245 V CB -0.963 30.855 31.823 -0.009 0.000 0.650 245 V HN 0.518 nan 8.190 nan 0.000 0.450 246 R N 0.528 121.117 120.500 0.148 0.000 2.092 246 R HA -0.195 4.145 4.340 -0.000 0.000 0.226 246 R C 2.110 178.518 176.300 0.180 0.000 1.140 246 R CA 2.285 58.481 56.100 0.159 0.000 0.910 246 R CB -0.628 29.742 30.300 0.117 0.000 0.822 246 R HN 0.430 nan 8.270 nan 0.000 0.433 247 D N 0.497 120.989 120.400 0.154 0.000 2.271 247 D HA -0.157 4.482 4.640 -0.000 0.000 0.207 247 D C 1.752 178.157 176.300 0.176 0.000 0.983 247 D CA 0.760 54.846 54.000 0.143 0.000 0.878 247 D CB -0.034 40.838 40.800 0.120 0.000 0.920 247 D HN 0.186 nan 8.370 nan 0.000 0.479 248 L N 0.748 122.116 121.223 0.242 0.000 2.131 248 L HA -0.025 4.315 4.340 -0.000 0.000 0.206 248 L C 2.078 179.259 176.870 0.518 0.000 1.087 248 L CA 1.387 56.416 54.840 0.315 0.000 0.767 248 L CB -0.390 41.910 42.059 0.401 0.000 0.917 248 L HN -0.137 nan 8.230 nan 0.000 0.441 249 K N -0.675 120.048 120.400 0.539 0.000 2.155 249 K HA -0.076 4.244 4.320 -0.000 0.000 0.203 249 K C 1.838 178.621 176.600 0.304 0.000 1.052 249 K CA 1.087 57.688 56.287 0.524 0.000 0.948 249 K CB 0.115 32.901 32.500 0.476 0.000 0.728 249 K HN 0.307 nan 8.250 nan 0.000 0.448 250 A N 0.439 123.390 122.820 0.219 0.000 1.929 250 A HA 0.083 4.403 4.320 -0.000 0.000 0.216 250 A C 1.432 179.085 177.584 0.115 0.000 1.176 250 A CA 1.440 53.557 52.037 0.135 0.000 0.628 250 A CB -0.459 18.606 19.000 0.108 0.000 0.816 250 A HN 0.531 nan 8.150 nan 0.000 0.444 251 G N -1.259 107.614 108.800 0.122 0.000 2.141 251 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.195 251 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.195 251 G C 0.132 175.059 174.900 0.044 0.000 1.012 251 G CA 0.139 45.278 45.100 0.065 0.000 0.696 251 G HN 0.628 nan 8.290 nan 0.000 0.508 252 R N -0.388 120.153 120.500 0.069 0.000 2.583 252 R HA 0.572 4.912 4.340 -0.000 0.000 0.268 252 R C 0.645 176.993 176.300 0.079 0.000 1.101 252 R CA -0.539 55.601 56.100 0.067 0.000 1.180 252 R CB 0.439 30.785 30.300 0.077 0.000 1.128 252 R HN 0.124 nan 8.270 nan 0.000 0.568 253 K N 1.235 121.687 120.400 0.086 0.000 2.350 253 K HA 0.189 4.509 4.320 -0.000 0.000 0.279 253 K C -0.929 175.756 176.600 0.142 0.000 1.027 253 K CA 0.033 56.395 56.287 0.125 0.000 0.969 253 K CB 0.418 32.977 32.500 0.098 0.000 0.954 253 K HN 0.359 nan 8.250 nan 0.000 0.474 254 I N 2.917 123.609 120.570 0.203 0.000 2.533 254 I HA 0.266 4.436 4.170 -0.000 0.000 0.290 254 I C -1.164 174.992 176.117 0.065 0.000 1.056 254 I CA -0.603 60.785 61.300 0.146 0.000 1.057 254 I CB 1.750 39.853 38.000 0.171 0.000 1.240 254 I HN 0.561 nan 8.210 nan 0.000 0.423 255 K N 6.915 127.356 120.400 0.068 0.000 2.095 255 K HA 0.076 4.396 4.320 -0.000 0.000 0.258 255 K C -1.271 175.375 176.600 0.076 0.000 1.120 255 K CA 0.175 56.497 56.287 0.058 0.000 1.026 255 K CB -0.208 32.342 32.500 0.084 0.000 1.256 255 K HN 0.463 nan 8.250 nan 0.000 0.360 256 Y N 3.831 124.016 120.300 -0.192 0.000 2.334 256 Y HA 0.323 4.873 4.550 -0.000 0.000 0.328 256 Y C -0.549 175.300 175.900 -0.086 0.000 1.130 256 Y CA -0.544 57.416 58.100 -0.233 0.000 1.163 256 Y CB 0.668 38.858 38.460 -0.450 0.000 1.207 256 Y HN 0.483 nan 8.280 nan 0.000 0.471 257 Y N 1.034 120.865 120.300 -0.782 0.000 2.702 257 Y HA 0.609 5.159 4.550 -0.000 0.000 0.336 257 Y C -1.920 173.563 175.900 -0.695 0.000 1.203 257 Y CA -1.459 56.299 58.100 -0.571 0.000 1.072 257 Y CB 0.973 39.228 38.460 -0.341 0.000 1.327 257 Y HN 0.569 nan 8.280 nan 0.000 0.456 258 E N 0.552 120.511 120.200 -0.401 0.000 2.312 258 E HA 0.581 4.931 4.350 -0.000 0.000 0.267 258 E C -1.387 175.037 176.600 -0.294 0.000 0.894 258 E CA -1.464 54.654 56.400 -0.471 0.000 0.773 258 E CB 2.521 32.013 29.700 -0.347 0.000 1.241 258 E HN 0.668 nan 8.360 nan 0.000 0.432 259 T N 1.109 115.343 114.554 -0.534 0.000 2.767 259 T HA 0.519 4.869 4.350 -0.000 0.000 0.284 259 T C -0.558 173.937 174.700 -0.342 0.000 0.973 259 T CA -0.628 61.202 62.100 -0.451 0.000 0.996 259 T CB 1.140 69.582 68.868 -0.709 0.000 0.927 259 T HN 0.457 nan 8.240 nan 0.000 0.456 260 A N 4.323 127.106 122.820 -0.062 0.000 2.271 260 A HA 0.851 5.171 4.320 -0.000 0.000 0.317 260 A C -0.100 177.644 177.584 0.267 0.000 1.245 260 A CA -0.808 51.319 52.037 0.150 0.000 0.857 260 A CB -0.002 19.179 19.000 0.302 0.000 1.175 260 A HN 0.981 nan 8.150 nan 0.000 0.512 261 I N -0.361 120.275 120.570 0.111 0.000 3.195 261 I HA 0.801 4.971 4.170 -0.000 0.000 0.313 261 I C -3.185 172.633 176.117 -0.499 0.000 1.237 261 I CA -3.014 58.224 61.300 -0.104 0.000 0.963 261 I CB 2.594 40.640 38.000 0.077 0.000 1.278 261 I HN 0.272 nan 8.210 nan 0.000 0.460 262 P HA 0.314 nan 4.420 nan 0.000 0.292 262 P C -1.601 175.556 177.300 -0.239 0.000 1.283 262 P CA -0.586 62.184 63.100 -0.549 0.000 0.835 262 P CB 0.987 32.370 31.700 -0.528 0.000 1.017 263 K N 2.780 123.077 120.400 -0.171 0.000 2.310 263 K HA 0.149 4.469 4.320 -0.000 0.000 0.290 263 K C -0.027 176.518 176.600 -0.091 0.000 1.077 263 K CA -0.400 55.822 56.287 -0.109 0.000 0.922 263 K CB -0.184 32.262 32.500 -0.091 0.000 1.057 263 K HN 0.302 nan 8.250 nan 0.000 0.479 264 N N 4.610 123.264 118.700 -0.078 0.000 2.402 264 N HA -0.036 4.704 4.740 -0.000 0.000 0.259 264 N C -1.258 174.214 175.510 -0.063 0.000 1.167 264 N CA 0.096 53.107 53.050 -0.064 0.000 0.949 264 N CB 0.380 38.834 38.487 -0.054 0.000 1.212 264 N HN 0.701 nan 8.380 nan 0.000 0.493 265 E N 0.918 121.081 120.200 -0.062 0.000 2.454 265 E HA 0.341 4.691 4.350 -0.000 0.000 0.279 265 E C -1.374 175.190 176.600 -0.060 0.000 1.029 265 E CA -1.186 55.178 56.400 -0.059 0.000 0.831 265 E CB 0.873 30.535 29.700 -0.063 0.000 1.405 265 E HN 0.182 nan 8.360 nan 0.000 0.463 266 K N 1.162 121.527 120.400 -0.058 0.000 2.240 266 K HA 0.343 4.663 4.320 -0.000 0.000 0.271 266 K C -0.463 176.089 176.600 -0.079 0.000 1.018 266 K CA -0.506 55.740 56.287 -0.068 0.000 0.874 266 K CB 0.951 33.417 32.500 -0.056 0.000 1.098 266 K HN 0.374 nan 8.250 nan 0.000 0.458 267 R N 1.706 122.146 120.500 -0.100 0.000 2.700 267 R HA 0.200 4.540 4.340 -0.000 0.000 0.253 267 R C -0.629 175.575 176.300 -0.160 0.000 1.091 267 R CA -0.903 55.129 56.100 -0.113 0.000 1.104 267 R CB 0.642 30.881 30.300 -0.101 0.000 1.202 267 R HN 0.541 nan 8.270 nan 0.000 0.532 268 D N 1.744 122.048 120.400 -0.160 0.000 2.485 268 D HA 0.097 4.737 4.640 -0.000 0.000 0.229 268 D C 0.518 176.678 176.300 -0.232 0.000 1.101 268 D CA -0.335 53.546 54.000 -0.197 0.000 0.906 268 D CB 1.033 41.745 40.800 -0.146 0.000 1.019 268 D HN 0.340 nan 8.370 nan 0.000 0.516 269 V N 1.618 121.301 119.914 -0.385 0.000 3.478 269 V HA 0.060 4.180 4.120 -0.000 0.000 0.323 269 V C 1.916 177.823 176.094 -0.312 0.000 1.241 269 V CA 0.068 62.120 62.300 -0.415 0.000 1.274 269 V CB -0.137 31.179 31.823 -0.845 0.000 1.115 269 V HN 0.304 nan 8.190 nan 0.000 0.424 270 S N 1.373 116.943 115.700 -0.218 0.000 2.365 270 S HA -0.254 4.216 4.470 -0.000 0.000 0.225 270 S C 1.718 176.305 174.600 -0.023 0.000 1.039 270 S CA 2.387 60.520 58.200 -0.111 0.000 1.033 270 S CB -0.277 62.857 63.200 -0.109 0.000 0.887 270 S HN 0.809 nan 8.310 nan 0.000 0.447 271 D N 0.763 121.146 120.400 -0.028 0.000 2.091 271 D HA -0.072 4.568 4.640 -0.000 0.000 0.199 271 D C 1.724 178.056 176.300 0.054 0.000 0.980 271 D CA 1.079 55.083 54.000 0.007 0.000 0.831 271 D CB -0.545 40.250 40.800 -0.008 0.000 0.987 271 D HN 0.455 nan 8.370 nan 0.000 0.460 272 D N 0.444 120.881 120.400 0.061 0.000 2.103 272 D HA -0.175 4.465 4.640 -0.000 0.000 0.190 272 D C 1.834 178.290 176.300 0.261 0.000 0.997 272 D CA 0.853 54.934 54.000 0.136 0.000 0.833 272 D CB -0.369 40.515 40.800 0.140 0.000 0.961 272 D HN 0.300 nan 8.370 nan 0.000 0.447 273 W N 1.524 122.814 121.300 -0.018 0.000 2.632 273 W HA -0.020 4.640 4.660 -0.000 0.000 0.248 273 W C 2.004 178.512 176.519 -0.017 0.000 1.259 273 W CA 0.277 57.612 57.345 -0.017 0.000 1.288 273 W CB -0.668 28.779 29.460 -0.021 0.000 1.136 273 W HN 0.192 nan 8.180 nan 0.000 0.640 274 Q N -1.335 118.578 119.800 0.188 0.000 2.319 274 Q HA 0.189 4.529 4.340 -0.000 0.000 0.202 274 Q C 1.999 178.036 176.000 0.060 0.000 0.896 274 Q CA 0.500 56.364 55.803 0.100 0.000 0.942 274 Q CB 0.332 29.111 28.738 0.068 0.000 1.083 274 Q HN 0.151 nan 8.270 nan 0.000 0.510 275 A N -0.531 122.326 122.820 0.062 0.000 2.014 275 A HA 0.366 4.686 4.320 -0.000 0.000 0.210 275 A C 1.496 179.091 177.584 0.017 0.000 1.188 275 A CA 1.157 53.215 52.037 0.036 0.000 0.731 275 A CB 0.327 19.350 19.000 0.038 0.000 0.858 275 A HN 0.389 nan 8.150 nan 0.000 0.464 276 G N -0.935 107.871 108.800 0.010 0.000 2.485 276 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.181 276 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.181 276 G C -0.495 174.371 174.900 -0.057 0.000 0.999 276 G CA 0.058 45.139 45.100 -0.032 0.000 0.721 276 G HN 0.319 nan 8.290 nan 0.000 0.486 277 D N 2.335 122.728 120.400 -0.012 0.000 2.429 277 D HA 0.171 4.811 4.640 -0.000 0.000 0.253 277 D C 1.294 177.559 176.300 -0.058 0.000 1.294 277 D CA 0.146 54.144 54.000 -0.004 0.000 1.063 277 D CB 0.151 40.986 40.800 0.058 0.000 1.096 277 D HN 0.381 nan 8.370 nan 0.000 0.516 278 L N 2.262 123.351 121.223 -0.222 0.000 3.053 278 L HA -0.005 4.335 4.340 -0.000 0.000 0.244 278 L C 1.058 177.790 176.870 -0.229 0.000 1.430 278 L CA -0.262 54.255 54.840 -0.538 0.000 1.143 278 L CB -0.858 40.917 42.059 -0.474 0.000 1.539 278 L HN 0.138 nan 8.230 nan 0.000 0.442 279 V N 0.679 120.677 119.914 0.140 0.000 2.584 279 V HA -0.054 4.066 4.120 -0.000 0.000 0.303 279 V C 1.300 177.678 176.094 0.473 0.000 1.035 279 V CA 0.255 62.750 62.300 0.325 0.000 1.172 279 V CB 1.235 33.250 31.823 0.320 0.000 0.896 279 V HN 0.277 nan 8.190 nan 0.000 0.486 280 V N 5.574 125.628 119.914 0.233 0.000 2.298 280 V HA 0.086 4.206 4.120 -0.000 0.000 0.226 280 V C 1.190 177.373 176.094 0.147 0.000 1.053 280 V CA 1.161 63.583 62.300 0.203 0.000 1.029 280 V CB -0.476 31.407 31.823 0.101 0.000 0.659 280 V HN 0.974 nan 8.190 nan 0.000 0.470 281 E N 0.275 120.522 120.200 0.078 0.000 2.248 281 E HA 0.462 4.812 4.350 -0.000 0.000 0.272 281 E C -0.563 176.051 176.600 0.024 0.000 1.008 281 E CA -0.526 55.894 56.400 0.034 0.000 0.856 281 E CB 2.202 31.913 29.700 0.017 0.000 1.120 281 E HN 0.273 nan 8.360 nan 0.000 0.397 282 K N 0.843 121.240 120.400 -0.005 0.000 2.316 282 K HA 0.441 4.761 4.320 -0.000 0.000 0.234 282 K C -0.706 175.887 176.600 -0.013 0.000 1.054 282 K CA -0.891 55.390 56.287 -0.009 0.000 0.879 282 K CB 1.139 33.619 32.500 -0.033 0.000 1.252 282 K HN 0.153 nan 8.250 nan 0.000 0.471 283 R N 1.274 121.768 120.500 -0.009 0.000 2.438 283 R HA 0.167 4.507 4.340 -0.000 0.000 0.287 283 R C -1.791 174.493 176.300 -0.027 0.000 1.077 283 R CA -1.498 54.597 56.100 -0.007 0.000 1.034 283 R CB 0.461 30.766 30.300 0.008 0.000 0.993 283 R HN 0.430 nan 8.270 nan 0.000 0.459 284 P HA 0.139 nan 4.420 nan 0.000 0.268 284 P C -0.905 176.348 177.300 -0.078 0.000 1.248 284 P CA -0.186 62.872 63.100 -0.070 0.000 0.851 284 P CB 0.647 32.286 31.700 -0.101 0.000 1.238 285 R N 0.679 121.147 120.500 -0.054 0.000 2.849 285 R HA -0.150 4.190 4.340 -0.000 0.000 0.171 285 R C 0.457 176.726 176.300 -0.052 0.000 1.246 285 R CA 0.864 56.947 56.100 -0.028 0.000 1.112 285 R CB -1.794 28.512 30.300 0.011 0.000 2.877 285 R HN 0.166 nan 8.270 nan 0.000 0.254 286 V N 1.948 121.836 119.914 -0.045 0.000 4.090 286 V HA -0.220 3.900 4.120 -0.000 0.000 0.255 286 V C 0.721 176.832 176.094 0.030 0.000 1.081 286 V CA 1.028 63.325 62.300 -0.005 0.000 1.093 286 V CB -0.922 30.983 31.823 0.136 0.000 0.664 286 V HN 0.557 nan 8.190 nan 0.000 0.374 287 I N 5.158 125.732 120.570 0.007 0.000 2.278 287 I HA 0.223 4.393 4.170 -0.000 0.000 0.296 287 I C 0.860 177.078 176.117 0.168 0.000 1.121 287 I CA 0.242 61.589 61.300 0.078 0.000 1.267 287 I CB 0.406 38.443 38.000 0.062 0.000 1.447 287 I HN 0.746 nan 8.210 nan 0.000 0.509 288 Q N 7.045 126.935 119.800 0.150 0.000 2.296 288 Q HA 0.368 4.708 4.340 -0.000 0.000 0.257 288 Q C -1.160 174.930 176.000 0.151 0.000 0.942 288 Q CA -0.461 55.412 55.803 0.117 0.000 0.939 288 Q CB 1.402 30.207 28.738 0.111 0.000 1.198 288 Q HN 0.548 nan 8.270 nan 0.000 0.429 289 Y N 0.283 120.583 120.300 -0.001 0.000 2.492 289 Y HA 0.683 5.233 4.550 -0.000 0.000 0.346 289 Y C -3.139 172.699 175.900 -0.103 0.000 0.997 289 Y CA -3.495 54.591 58.100 -0.024 0.000 1.025 289 Y CB 1.054 39.508 38.460 -0.010 0.000 1.263 289 Y HN 0.394 nan 8.280 nan 0.000 0.454 290 P HA 0.098 nan 4.420 nan 0.000 0.274 290 P C -0.335 176.900 177.300 -0.108 0.000 1.260 290 P CA -0.310 62.665 63.100 -0.209 0.000 0.793 290 P CB 0.670 32.373 31.700 0.005 0.000 1.048 291 E N -0.568 119.439 120.200 -0.322 0.000 2.461 291 E HA 0.006 4.356 4.350 -0.000 0.000 0.263 291 E C 1.092 177.721 176.600 0.049 0.000 1.143 291 E CA 0.063 56.373 56.400 -0.150 0.000 0.994 291 E CB 0.248 29.822 29.700 -0.210 0.000 0.973 291 E HN 0.398 nan 8.360 nan 0.000 0.457 292 A N 2.736 125.610 122.820 0.090 0.000 1.975 292 A HA -0.099 4.221 4.320 -0.000 0.000 0.215 292 A C 1.924 179.541 177.584 0.055 0.000 1.170 292 A CA 1.301 53.381 52.037 0.072 0.000 0.656 292 A CB -0.096 18.939 19.000 0.058 0.000 0.821 292 A HN 0.597 nan 8.150 nan 0.000 0.449 293 K N -0.641 119.792 120.400 0.055 0.000 2.001 293 K HA -0.095 4.225 4.320 -0.000 0.000 0.208 293 K C 1.987 178.633 176.600 0.076 0.000 1.048 293 K CA 1.912 58.239 56.287 0.065 0.000 0.932 293 K CB -0.345 32.196 32.500 0.068 0.000 0.715 293 K HN 0.366 nan 8.250 nan 0.000 0.437 294 T N 0.675 115.265 114.554 0.060 0.000 2.788 294 T HA -0.090 4.260 4.350 -0.000 0.000 0.268 294 T C 1.699 176.456 174.700 0.094 0.000 1.044 294 T CA 1.075 63.225 62.100 0.083 0.000 1.139 294 T CB -0.116 68.794 68.868 0.069 0.000 0.867 294 T HN 0.243 nan 8.240 nan 0.000 0.454 295 R N 0.205 120.752 120.500 0.078 0.000 2.126 295 R HA -0.038 4.302 4.340 -0.000 0.000 0.224 295 R C 2.308 178.653 176.300 0.074 0.000 1.128 295 R CA 1.223 57.369 56.100 0.077 0.000 0.895 295 R CB -0.869 29.471 30.300 0.066 0.000 0.817 295 R HN 0.164 nan 8.270 nan 0.000 0.435 296 L N 0.706 121.973 121.223 0.073 0.000 2.171 296 L HA -0.287 4.053 4.340 -0.000 0.000 0.216 296 L C 2.280 179.223 176.870 0.121 0.000 1.084 296 L CA 2.134 57.029 54.840 0.092 0.000 0.771 296 L CB -0.723 41.388 42.059 0.087 0.000 0.890 296 L HN 0.355 nan 8.230 nan 0.000 0.437 297 A N -1.202 121.689 122.820 0.119 0.000 1.897 297 A HA -0.107 4.213 4.320 -0.000 0.000 0.215 297 A C 2.286 179.926 177.584 0.092 0.000 1.181 297 A CA 1.567 53.676 52.037 0.119 0.000 0.620 297 A CB -0.547 18.532 19.000 0.132 0.000 0.821 297 A HN 0.406 nan 8.150 nan 0.000 0.443 298 I N -0.321 120.305 120.570 0.094 0.000 2.353 298 I HA -0.171 3.999 4.170 -0.000 0.000 0.248 298 I C 2.203 178.338 176.117 0.030 0.000 1.119 298 I CA 1.535 62.885 61.300 0.083 0.000 1.417 298 I CB -0.354 37.683 38.000 0.062 0.000 1.078 298 I HN 0.226 nan 8.210 nan 0.000 0.421 299 T N 0.417 114.993 114.554 0.037 0.000 3.007 299 T HA -0.181 4.169 4.350 -0.000 0.000 0.270 299 T C 1.777 176.528 174.700 0.085 0.000 1.107 299 T CA 1.120 63.238 62.100 0.029 0.000 1.118 299 T CB -0.056 68.837 68.868 0.042 0.000 0.889 299 T HN 0.336 nan 8.240 nan 0.000 0.506 300 K N 0.792 121.225 120.400 0.055 0.000 2.054 300 K HA 0.126 4.446 4.320 -0.000 0.000 0.207 300 K C 1.850 178.379 176.600 -0.119 0.000 1.031 300 K CA 0.500 56.799 56.287 0.020 0.000 0.952 300 K CB -0.480 32.017 32.500 -0.005 0.000 0.775 300 K HN 0.061 nan 8.250 nan 0.000 0.447 301 V N 1.789 121.530 119.914 -0.289 0.000 3.535 301 V HA 0.002 4.122 4.120 -0.000 0.000 0.276 301 V C 0.392 176.102 176.094 -0.640 0.000 1.227 301 V CA 1.170 63.081 62.300 -0.649 0.000 1.209 301 V CB -0.632 30.556 31.823 -1.059 0.000 0.969 301 V HN 0.433 nan 8.190 nan 0.000 0.469 302 M N -1.976 117.407 119.600 -0.362 0.000 4.762 302 M HA 0.103 4.583 4.480 -0.000 0.000 0.602 302 M C 0.602 176.891 176.300 -0.018 0.000 2.088 302 M CA -0.157 54.834 55.300 -0.515 0.000 0.521 302 M CB 0.044 32.373 32.600 -0.453 0.000 1.516 302 M HN 0.326 nan 8.290 nan 0.000 0.641 303 Y N 2.053 122.342 120.300 -0.018 0.000 2.069 303 Y HA -0.358 4.192 4.550 -0.000 0.000 0.278 303 Y C 1.953 177.851 175.900 -0.004 0.000 1.175 303 Y CA 2.703 60.798 58.100 -0.008 0.000 1.134 303 Y CB -0.023 38.438 38.460 0.001 0.000 0.965 303 Y HN 0.385 nan 8.280 nan 0.000 0.498 304 N N 0.007 118.829 118.700 0.204 0.000 2.000 304 N HA -0.329 4.411 4.740 -0.000 0.000 0.198 304 N C 1.905 177.306 175.510 -0.182 0.000 1.057 304 N CA 1.886 54.871 53.050 -0.108 0.000 0.858 304 N CB -1.612 36.445 38.487 -0.716 0.000 1.057 304 N HN 0.703 nan 8.380 nan 0.000 0.423 305 W N 2.297 123.482 121.300 -0.192 0.000 2.301 305 W HA -0.235 4.425 4.660 -0.000 0.000 0.325 305 W C 1.794 178.185 176.519 -0.213 0.000 1.250 305 W CA 1.432 58.678 57.345 -0.165 0.000 1.261 305 W CB -0.343 29.190 29.460 0.123 0.000 1.157 305 W HN -0.163 nan 8.180 nan 0.000 0.473 306 V N 1.131 120.792 119.914 -0.422 0.000 2.515 306 V HA -0.251 3.869 4.120 -0.000 0.000 0.250 306 V C 2.003 177.770 176.094 -0.546 0.000 1.058 306 V CA 2.289 64.250 62.300 -0.566 0.000 1.064 306 V CB -0.937 30.709 31.823 -0.294 0.000 0.675 306 V HN 0.001 nan 8.190 nan 0.000 0.461 307 K N -0.225 119.850 120.400 -0.542 0.000 2.404 307 K HA 0.130 4.450 4.320 -0.000 0.000 0.194 307 K C 0.871 177.232 176.600 -0.399 0.000 1.023 307 K CA 0.027 55.989 56.287 -0.540 0.000 1.094 307 K CB -0.250 31.700 32.500 -0.918 0.000 0.841 307 K HN 0.341 nan 8.250 nan 0.000 0.523 308 Q N 0.346 119.869 119.800 -0.461 0.000 2.388 308 Q HA -0.276 4.064 4.340 -0.000 0.000 0.346 308 Q C 0.038 175.941 176.000 -0.161 0.000 1.319 308 Q CA 0.545 56.106 55.803 -0.404 0.000 1.023 308 Q CB -0.821 27.481 28.738 -0.726 0.000 1.247 308 Q HN 0.283 nan 8.270 nan 0.000 0.411 309 Q N 0.481 120.240 119.800 -0.069 0.000 1.433 309 Q HA 0.183 4.523 4.340 -0.000 0.000 0.807 309 Q C -1.636 174.423 176.000 0.099 0.000 0.911 309 Q CA 0.479 56.315 55.803 0.055 0.000 0.819 309 Q CB -0.399 28.421 28.738 0.137 0.000 2.362 309 Q HN 0.224 nan 8.270 nan 0.000 0.212 310 P HA -0.061 nan 4.420 nan 0.000 0.212 310 P C -1.019 176.402 177.300 0.201 0.000 1.069 310 P CA 0.258 63.474 63.100 0.194 0.000 1.331 310 P CB -0.422 31.428 31.700 0.251 0.000 1.513 311 V N 3.592 123.589 119.914 0.138 0.000 2.726 311 V HA -0.124 3.996 4.120 -0.000 0.000 0.304 311 V C 1.693 177.892 176.094 0.175 0.000 1.115 311 V CA 0.968 63.334 62.300 0.110 0.000 1.264 311 V CB 0.221 32.128 31.823 0.140 0.000 0.867 311 V HN 0.426 nan 8.190 nan 0.000 0.498 312 V N 2.948 122.963 119.914 0.167 0.000 3.078 312 V HA 0.504 4.624 4.120 -0.000 0.000 0.344 312 V C 0.105 176.358 176.094 0.264 0.000 1.409 312 V CA 0.060 62.528 62.300 0.280 0.000 1.146 312 V CB -0.118 31.956 31.823 0.419 0.000 1.126 312 V HN 0.606 nan 8.190 nan 0.000 0.513 313 I N 2.520 123.194 120.570 0.173 0.000 2.382 313 I HA 0.488 4.658 4.170 -0.000 0.000 0.285 313 I C -2.563 173.684 176.117 0.216 0.000 1.007 313 I CA -1.996 59.418 61.300 0.189 0.000 1.142 313 I CB 2.163 40.221 38.000 0.097 0.000 1.289 313 I HN 0.076 nan 8.210 nan 0.000 0.453 314 P HA 0.092 nan 4.420 nan 0.000 0.267 314 P C 0.965 178.373 177.300 0.180 0.000 1.200 314 P CA 0.706 63.912 63.100 0.177 0.000 0.772 314 P CB 0.778 32.570 31.700 0.153 0.000 0.855 315 G N 1.785 110.696 108.800 0.186 0.000 2.377 315 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.250 315 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.250 315 G C 0.179 175.190 174.900 0.184 0.000 1.039 315 G CA 0.067 45.292 45.100 0.209 0.000 0.625 315 G HN 0.606 nan 8.290 nan 0.000 0.526 316 Y N 2.377 122.730 120.300 0.088 0.000 2.815 316 Y HA 0.382 4.931 4.550 -0.000 0.000 0.346 316 Y C 0.909 176.838 175.900 0.049 0.000 1.267 316 Y CA 0.949 59.080 58.100 0.052 0.000 1.604 316 Y CB 0.428 38.892 38.460 0.007 0.000 1.218 316 Y HN 0.173 nan 8.280 nan 0.000 0.527 317 E N 3.822 123.732 120.200 -0.485 0.000 2.815 317 E HA 0.247 4.597 4.350 -0.000 0.000 0.211 317 E C 1.271 177.586 176.600 -0.474 0.000 1.004 317 E CA 0.466 56.666 56.400 -0.334 0.000 1.173 317 E CB 0.092 29.727 29.700 -0.107 0.000 1.163 317 E HN 0.936 nan 8.360 nan 0.000 0.449 318 G N 0.784 109.022 108.800 -0.936 0.000 2.404 318 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.214 318 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.214 318 G C 1.322 176.107 174.900 -0.191 0.000 1.189 318 G CA 0.350 45.138 45.100 -0.521 0.000 0.789 318 G HN 0.201 nan 8.290 nan 0.000 0.533 319 K N 0.454 120.835 120.400 -0.032 0.000 2.147 319 K HA -0.026 4.294 4.320 -0.000 0.000 0.205 319 K C 0.802 177.374 176.600 -0.047 0.000 1.049 319 K CA 0.683 56.986 56.287 0.025 0.000 0.936 319 K CB -0.535 32.031 32.500 0.111 0.000 0.722 319 K HN 0.170 nan 8.250 nan 0.000 0.446 320 T N 4.138 118.638 114.554 -0.090 0.000 2.905 320 T HA 0.041 4.391 4.350 -0.000 0.000 0.299 320 T C -2.395 172.168 174.700 -0.229 0.000 1.024 320 T CA -0.816 61.208 62.100 -0.128 0.000 1.151 320 T CB 0.517 69.302 68.868 -0.138 0.000 0.987 320 T HN 0.004 nan 8.240 nan 0.000 0.535 321 P HA 0.272 nan 4.420 nan 0.000 0.280 321 P C 1.062 177.904 177.300 -0.764 0.000 1.244 321 P CA -0.559 62.151 63.100 -0.650 0.000 0.784 321 P CB 0.629 31.744 31.700 -0.975 0.000 0.913 322 L N 2.242 123.020 121.223 -0.741 0.000 2.021 322 L HA -0.268 4.072 4.340 -0.000 0.000 0.215 322 L C 2.056 178.644 176.870 -0.470 0.000 1.074 322 L CA 2.001 56.476 54.840 -0.608 0.000 0.760 322 L CB -0.660 41.049 42.059 -0.584 0.000 0.889 322 L HN 0.449 nan 8.230 nan 0.000 0.433 323 F N 0.328 120.179 119.950 -0.164 0.000 2.216 323 F HA -0.118 4.409 4.527 -0.000 0.000 0.300 323 F C 1.084 176.853 175.800 -0.052 0.000 1.085 323 F CA 0.409 58.347 58.000 -0.104 0.000 1.326 323 F CB -1.194 37.741 39.000 -0.108 0.000 1.027 323 F HN 0.293 nan 8.300 nan 0.000 0.497 324 N N 0.143 118.910 118.700 0.112 0.000 2.918 324 N HA 0.352 5.092 4.740 -0.000 0.000 0.270 324 N C -0.368 175.129 175.510 -0.022 0.000 1.536 324 N CA -0.348 52.776 53.050 0.124 0.000 0.877 324 N CB 0.797 39.412 38.487 0.212 0.000 1.190 324 N HN 0.527 nan 8.380 nan 0.000 0.492 325 I N -1.073 119.463 120.570 -0.057 0.000 3.481 325 I HA 0.361 4.530 4.170 -0.000 0.000 0.267 325 I C 0.638 176.777 176.117 0.036 0.000 1.044 325 I CA -0.399 60.832 61.300 -0.116 0.000 1.902 325 I CB 0.007 37.822 38.000 -0.308 0.000 1.680 325 I HN 0.169 nan 8.210 nan 0.000 0.426 326 F N 1.968 121.950 119.950 0.053 0.000 2.176 326 F HA -0.330 4.197 4.527 -0.000 0.000 0.301 326 F C 2.102 178.032 175.800 0.216 0.000 1.071 326 F CA 1.339 59.410 58.000 0.119 0.000 1.289 326 F CB -0.308 38.727 39.000 0.058 0.000 1.028 326 F HN 0.307 nan 8.300 nan 0.000 0.494 327 D N 0.786 121.402 120.400 0.361 0.000 2.106 327 D HA -0.205 4.435 4.640 -0.000 0.000 0.191 327 D C 2.123 178.542 176.300 0.198 0.000 0.997 327 D CA 1.815 55.990 54.000 0.291 0.000 0.834 327 D CB -0.248 40.684 40.800 0.221 0.000 0.956 327 D HN 0.420 nan 8.370 nan 0.000 0.448 328 K N 0.325 120.821 120.400 0.160 0.000 2.155 328 K HA -0.015 4.305 4.320 -0.000 0.000 0.203 328 K C 2.035 178.738 176.600 0.172 0.000 1.052 328 K CA 0.724 57.088 56.287 0.129 0.000 0.948 328 K CB -0.390 32.167 32.500 0.095 0.000 0.728 328 K HN -0.050 nan 8.250 nan 0.000 0.448 329 V N 1.774 121.832 119.914 0.240 0.000 2.568 329 V HA -0.214 3.906 4.120 -0.000 0.000 0.253 329 V C 2.583 178.849 176.094 0.286 0.000 1.072 329 V CA 1.933 64.460 62.300 0.379 0.000 1.084 329 V CB -0.773 31.354 31.823 0.507 0.000 0.676 329 V HN 0.356 nan 8.190 nan 0.000 0.469 330 R N 0.704 121.237 120.500 0.054 0.000 2.062 330 R HA -0.067 4.273 4.340 -0.000 0.000 0.229 330 R C 2.268 178.546 176.300 -0.037 0.000 1.128 330 R CA 1.369 57.256 56.100 -0.355 0.000 0.960 330 R CB -0.493 29.542 30.300 -0.441 0.000 0.855 330 R HN 0.276 nan 8.270 nan 0.000 0.432 331 K N 1.065 121.486 120.400 0.036 0.000 2.015 331 K HA -0.215 4.105 4.320 -0.000 0.000 0.216 331 K C 1.881 178.517 176.600 0.061 0.000 1.052 331 K CA 2.291 58.604 56.287 0.044 0.000 0.937 331 K CB -0.425 32.104 32.500 0.047 0.000 0.719 331 K HN 0.471 nan 8.250 nan 0.000 0.446 332 E N -0.391 119.878 120.200 0.115 0.000 2.097 332 E HA -0.229 4.121 4.350 -0.000 0.000 0.196 332 E C 1.938 178.693 176.600 0.257 0.000 1.000 332 E CA 1.011 57.488 56.400 0.128 0.000 0.804 332 E CB -0.321 29.502 29.700 0.204 0.000 0.740 332 E HN 0.492 nan 8.360 nan 0.000 0.454 333 W N 2.577 123.940 121.300 0.104 0.000 2.332 333 W HA -0.218 4.442 4.660 -0.000 0.000 0.321 333 W C 1.434 178.029 176.519 0.127 0.000 1.219 333 W CA 1.643 59.076 57.345 0.147 0.000 1.277 333 W CB -0.203 29.212 29.460 -0.076 0.000 1.161 333 W HN 0.048 nan 8.180 nan 0.000 0.476 334 D N 0.286 120.787 120.400 0.168 0.000 2.149 334 D HA -0.182 4.458 4.640 -0.000 0.000 0.198 334 D C 1.994 178.260 176.300 -0.057 0.000 0.990 334 D CA 1.950 55.970 54.000 0.033 0.000 0.839 334 D CB -0.723 40.102 40.800 0.043 0.000 0.948 334 D HN 0.112 nan 8.370 nan 0.000 0.460 335 S N -0.355 115.272 115.700 -0.122 0.000 3.077 335 S HA -0.002 4.468 4.470 -0.000 0.000 0.244 335 S C 0.116 174.354 174.600 -0.603 0.000 1.013 335 S CA -0.116 57.896 58.200 -0.313 0.000 1.121 335 S CB -0.871 62.108 63.200 -0.368 0.000 0.847 335 S HN -0.029 nan 8.310 nan 0.000 0.514 336 F N -0.454 119.402 119.950 -0.156 0.000 2.790 336 F HA 0.541 5.068 4.527 -0.000 0.000 0.337 336 F C 1.024 176.722 175.800 -0.171 0.000 1.163 336 F CA -1.400 56.488 58.000 -0.187 0.000 0.997 336 F CB 0.820 39.646 39.000 -0.291 0.000 1.437 336 F HN -0.100 nan 8.300 nan 0.000 0.512 337 N N -0.218 118.556 118.700 0.124 0.000 2.607 337 N HA 0.053 4.793 4.740 -0.000 0.000 0.207 337 N C -0.349 175.142 175.510 -0.033 0.000 1.040 337 N CA 0.566 53.629 53.050 0.022 0.000 0.947 337 N CB 0.294 38.799 38.487 0.030 0.000 1.293 337 N HN 0.623 nan 8.380 nan 0.000 0.446 338 E N 0.573 120.733 120.200 -0.067 0.000 4.052 338 E HA 0.299 4.649 4.350 -0.000 0.000 0.219 338 E C -2.653 173.801 176.600 -0.245 0.000 1.166 338 E CA -2.134 54.203 56.400 -0.105 0.000 1.338 338 E CB 0.685 30.363 29.700 -0.037 0.000 1.212 338 E HN 0.040 nan 8.360 nan 0.000 0.432 339 P HA -0.122 nan 4.420 nan 0.000 0.269 339 P C -1.073 175.826 177.300 -0.667 0.000 1.200 339 P CA 0.156 62.709 63.100 -0.913 0.000 0.779 339 P CB 0.733 31.364 31.700 -1.781 0.000 0.841 340 V N 0.992 120.579 119.914 -0.545 0.000 2.950 340 V HA 0.579 4.699 4.120 -0.000 0.000 0.295 340 V C -1.188 174.963 176.094 0.095 0.000 1.297 340 V CA -0.610 61.614 62.300 -0.126 0.000 0.962 340 V CB 2.175 33.887 31.823 -0.185 0.000 1.081 340 V HN 0.637 nan 8.190 nan 0.000 0.432 341 A N 4.839 127.819 122.820 0.267 0.000 2.304 341 A HA 0.862 5.182 4.320 -0.000 0.000 0.323 341 A C -0.990 176.688 177.584 0.157 0.000 1.195 341 A CA -0.491 51.707 52.037 0.269 0.000 0.826 341 A CB 1.559 20.665 19.000 0.177 0.000 1.184 341 A HN 0.942 nan 8.150 nan 0.000 0.496 342 V N 2.847 122.925 119.914 0.273 0.000 2.334 342 V HA 0.315 4.435 4.120 -0.000 0.000 0.281 342 V C 0.317 176.673 176.094 0.436 0.000 1.016 342 V CA -0.449 62.059 62.300 0.348 0.000 0.832 342 V CB 1.112 33.283 31.823 0.580 0.000 0.999 342 V HN 0.884 nan 8.190 nan 0.000 0.439 343 S N 5.176 121.048 115.700 0.287 0.000 2.565 343 S HA 0.606 5.076 4.470 -0.000 0.000 0.274 343 S C -0.203 174.677 174.600 0.465 0.000 1.309 343 S CA -0.325 58.022 58.200 0.246 0.000 1.043 343 S CB 0.485 63.750 63.200 0.107 0.000 0.939 343 S HN 0.486 nan 8.310 nan 0.000 0.504 344 F N 0.940 121.041 119.950 0.252 0.000 2.371 344 F HA 0.337 4.864 4.527 -0.000 0.000 0.329 344 F C 0.732 176.628 175.800 0.159 0.000 1.107 344 F CA -0.762 57.364 58.000 0.210 0.000 1.137 344 F CB 0.840 39.968 39.000 0.214 0.000 1.214 344 F HN 0.462 nan 8.300 nan 0.000 0.536 345 D N 0.488 121.093 120.400 0.342 0.000 3.220 345 D HA 0.108 4.748 4.640 -0.000 0.000 0.309 345 D C -0.916 175.506 176.300 0.204 0.000 1.276 345 D CA -0.049 54.085 54.000 0.224 0.000 0.736 345 D CB 0.658 41.554 40.800 0.160 0.000 1.304 345 D HN 0.259 nan 8.370 nan 0.000 0.582 346 T N 1.004 115.714 114.554 0.261 0.000 2.888 346 T HA 0.072 4.422 4.350 -0.000 0.000 0.301 346 T C 0.327 175.151 174.700 0.207 0.000 1.001 346 T CA 0.052 62.309 62.100 0.262 0.000 1.147 346 T CB 0.946 70.086 68.868 0.453 0.000 0.931 346 T HN 0.060 nan 8.240 nan 0.000 0.541 347 K N 2.508 122.992 120.400 0.140 0.000 2.316 347 K HA 0.444 4.764 4.320 -0.000 0.000 0.289 347 K C 0.320 176.980 176.600 0.101 0.000 1.070 347 K CA -0.185 56.164 56.287 0.104 0.000 0.928 347 K CB 0.074 32.615 32.500 0.069 0.000 1.039 347 K HN 0.828 nan 8.250 nan 0.000 0.480 348 A N 5.719 128.608 122.820 0.115 0.000 2.018 348 A HA -0.150 4.170 4.320 -0.000 0.000 0.263 348 A C 0.833 178.500 177.584 0.139 0.000 1.361 348 A CA 0.774 52.879 52.037 0.112 0.000 0.737 348 A CB -1.715 17.321 19.000 0.060 0.000 1.189 348 A HN 1.117 nan 8.150 nan 0.000 0.304 349 W N 1.717 123.039 121.300 0.036 0.000 2.333 349 W HA -0.209 4.451 4.660 -0.000 0.000 0.316 349 W C 1.173 177.713 176.519 0.035 0.000 1.215 349 W CA 2.464 59.833 57.345 0.040 0.000 1.278 349 W CB -0.472 29.021 29.460 0.055 0.000 1.154 349 W HN 0.768 nan 8.180 nan 0.000 0.486 350 D N -0.160 120.379 120.400 0.232 0.000 2.221 350 D HA -0.185 4.455 4.640 -0.000 0.000 0.204 350 D C 2.167 178.455 176.300 -0.020 0.000 0.982 350 D CA 2.354 56.425 54.000 0.119 0.000 0.857 350 D CB -0.472 40.425 40.800 0.162 0.000 0.934 350 D HN 0.030 nan 8.370 nan 0.000 0.475 351 T N -0.046 114.498 114.554 -0.017 0.000 2.821 351 T HA -0.134 4.216 4.350 -0.000 0.000 0.267 351 T C 1.780 176.410 174.700 -0.117 0.000 1.046 351 T CA 1.003 63.078 62.100 -0.041 0.000 1.139 351 T CB -0.080 68.779 68.868 -0.015 0.000 0.871 351 T HN 0.037 nan 8.240 nan 0.000 0.454 352 Q N 0.550 120.222 119.800 -0.214 0.000 2.137 352 Q HA 0.134 4.474 4.340 -0.000 0.000 0.198 352 Q C 0.793 176.579 176.000 -0.357 0.000 0.960 352 Q CA 0.115 55.743 55.803 -0.292 0.000 0.847 352 Q CB -0.413 28.111 28.738 -0.356 0.000 0.915 352 Q HN 0.293 nan 8.270 nan 0.000 0.448 353 V N 1.397 121.015 119.914 -0.493 0.000 2.992 353 V HA -0.137 3.983 4.120 -0.000 0.000 0.294 353 V C 0.479 176.460 176.094 -0.188 0.000 1.254 353 V CA 0.792 62.865 62.300 -0.379 0.000 1.359 353 V CB 0.306 31.982 31.823 -0.245 0.000 0.914 353 V HN 0.268 nan 8.190 nan 0.000 0.519 354 T N 2.682 117.157 114.554 -0.131 0.000 2.916 354 T HA 0.270 4.620 4.350 -0.000 0.000 0.292 354 T C 1.097 175.753 174.700 -0.075 0.000 1.064 354 T CA -0.037 62.013 62.100 -0.083 0.000 1.011 354 T CB 1.862 70.693 68.868 -0.061 0.000 1.152 354 T HN 0.693 nan 8.240 nan 0.000 0.510 355 S N 0.898 116.554 115.700 -0.073 0.000 2.365 355 S HA -0.160 4.310 4.470 -0.000 0.000 0.225 355 S C 1.920 176.435 174.600 -0.141 0.000 1.039 355 S CA 1.339 59.488 58.200 -0.085 0.000 1.033 355 S CB -0.221 62.936 63.200 -0.073 0.000 0.887 355 S HN 0.565 nan 8.310 nan 0.000 0.447 356 K N 0.770 121.052 120.400 -0.198 0.000 2.148 356 K HA -0.095 4.225 4.320 -0.000 0.000 0.204 356 K C 1.397 177.708 176.600 -0.481 0.000 1.050 356 K CA 1.480 57.502 56.287 -0.442 0.000 0.942 356 K CB -0.305 31.820 32.500 -0.625 0.000 0.724 356 K HN 0.352 nan 8.250 nan 0.000 0.446 357 D N 1.055 121.349 120.400 -0.177 0.000 2.162 357 D HA -0.059 4.581 4.640 -0.000 0.000 0.203 357 D C 1.844 178.115 176.300 -0.049 0.000 0.967 357 D CA 0.690 54.674 54.000 -0.028 0.000 0.840 357 D CB -0.116 40.697 40.800 0.022 0.000 0.972 357 D HN 0.041 nan 8.370 nan 0.000 0.482 358 L N 0.332 121.514 121.223 -0.069 0.000 2.093 358 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 358 L C 2.329 179.147 176.870 -0.087 0.000 1.085 358 L CA 1.150 55.959 54.840 -0.053 0.000 0.755 358 L CB -0.322 41.706 42.059 -0.052 0.000 0.904 358 L HN 0.023 nan 8.230 nan 0.000 0.435 359 Q N -0.614 119.109 119.800 -0.129 0.000 2.046 359 Q HA -0.221 4.119 4.340 -0.000 0.000 0.200 359 Q C 2.184 178.106 176.000 -0.131 0.000 0.975 359 Q CA 1.131 56.851 55.803 -0.138 0.000 0.836 359 Q CB -0.290 28.350 28.738 -0.163 0.000 0.896 359 Q HN 0.270 nan 8.270 nan 0.000 0.428 360 L N 1.063 122.203 121.223 -0.139 0.000 1.978 360 L HA -0.226 4.114 4.340 -0.000 0.000 0.218 360 L C 2.002 178.786 176.870 -0.144 0.000 1.075 360 L CA 1.856 56.630 54.840 -0.110 0.000 0.767 360 L CB -0.906 41.129 42.059 -0.040 0.000 0.890 360 L HN 0.204 nan 8.230 nan 0.000 0.434 361 I N 0.252 120.755 120.570 -0.111 0.000 2.286 361 I HA -0.171 3.999 4.170 -0.000 0.000 0.248 361 I C 2.622 178.624 176.117 -0.190 0.000 1.115 361 I CA 1.416 62.635 61.300 -0.135 0.000 1.392 361 I CB -1.367 36.643 38.000 0.017 0.000 1.065 361 I HN 0.353 nan 8.210 nan 0.000 0.418 362 G N -0.484 108.236 108.800 -0.133 0.000 2.446 362 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.217 362 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.217 362 G C 1.643 176.464 174.900 -0.133 0.000 1.168 362 G CA 0.838 45.859 45.100 -0.132 0.000 0.771 362 G HN 0.405 nan 8.290 nan 0.000 0.551 363 E N -0.060 120.066 120.200 -0.123 0.000 2.038 363 E HA -0.096 4.254 4.350 -0.000 0.000 0.195 363 E C 2.502 179.060 176.600 -0.071 0.000 1.000 363 E CA 0.823 57.182 56.400 -0.067 0.000 0.803 363 E CB -0.214 29.453 29.700 -0.054 0.000 0.750 363 E HN 0.486 nan 8.360 nan 0.000 0.448 364 I N 0.876 121.289 120.570 -0.261 0.000 2.623 364 I HA -0.317 3.853 4.170 -0.000 0.000 0.261 364 I C 2.243 178.153 176.117 -0.346 0.000 1.204 364 I CA 1.079 62.064 61.300 -0.526 0.000 1.444 364 I CB -0.241 37.183 38.000 -0.959 0.000 1.094 364 I HN 0.245 nan 8.210 nan 0.000 0.451 365 Q N 0.389 120.023 119.800 -0.277 0.000 2.204 365 Q HA -0.048 4.292 4.340 -0.000 0.000 0.198 365 Q C 1.822 177.922 176.000 0.167 0.000 0.946 365 Q CA 0.576 56.243 55.803 -0.227 0.000 0.859 365 Q CB 0.172 28.738 28.738 -0.286 0.000 0.946 365 Q HN 0.403 nan 8.270 nan 0.000 0.474 366 K N -0.169 120.354 120.400 0.205 0.000 2.574 366 K HA -0.140 4.180 4.320 -0.000 0.000 0.193 366 K C 1.184 178.069 176.600 0.475 0.000 1.035 366 K CA 0.569 57.108 56.287 0.420 0.000 0.982 366 K CB 0.091 32.755 32.500 0.274 0.000 0.795 366 K HN 0.226 nan 8.250 nan 0.000 0.491 367 Y N -0.713 119.734 120.300 0.246 0.000 2.397 367 Y HA -0.100 4.450 4.550 -0.000 0.000 0.292 367 Y C 1.094 176.958 175.900 -0.060 0.000 1.115 367 Y CA 1.091 59.280 58.100 0.149 0.000 1.208 367 Y CB 0.338 38.953 38.460 0.258 0.000 1.046 367 Y HN -0.048 nan 8.280 nan 0.000 0.552 368 Y N -2.506 117.845 120.300 0.086 0.000 2.382 368 Y HA 0.010 4.560 4.550 -0.000 0.000 0.263 368 Y C 2.047 178.017 175.900 0.116 0.000 1.103 368 Y CA 0.691 58.814 58.100 0.038 0.000 1.223 368 Y CB -1.502 37.147 38.460 0.315 0.000 1.124 368 Y HN -0.127 nan 8.280 nan 0.000 0.501 369 Y N 1.179 121.832 120.300 0.588 0.000 2.024 369 Y HA -0.383 4.167 4.550 -0.000 0.000 0.257 369 Y C 1.467 177.666 175.900 0.498 0.000 1.233 369 Y CA 2.518 60.946 58.100 0.547 0.000 1.087 369 Y CB -0.412 38.316 38.460 0.448 0.000 0.905 369 Y HN 0.266 nan 8.280 nan 0.000 0.503 370 K N -2.954 117.793 120.400 0.578 0.000 5.909 370 K HA 0.022 4.342 4.320 -0.000 0.000 0.795 370 K C -0.946 175.741 176.600 0.144 0.000 0.893 370 K CA -0.182 56.340 56.287 0.392 0.000 1.085 370 K CB -0.514 32.080 32.500 0.158 0.000 2.099 370 K HN -0.174 nan 8.250 nan 0.000 1.061 371 K N 0.206 120.462 120.400 -0.240 0.000 2.387 371 K HA 0.087 4.407 4.320 -0.000 0.000 0.203 371 K C 0.987 177.410 176.600 -0.295 0.000 1.030 371 K CA 0.483 56.437 56.287 -0.554 0.000 1.099 371 K CB 0.757 32.862 32.500 -0.658 0.000 0.863 371 K HN 0.493 nan 8.250 nan 0.000 0.529 372 E N 0.261 120.317 120.200 -0.240 0.000 2.057 372 E HA -0.081 4.269 4.350 -0.000 0.000 0.190 372 E C -0.176 176.271 176.600 -0.255 0.000 0.969 372 E CA 0.196 56.373 56.400 -0.372 0.000 0.812 372 E CB -0.024 29.278 29.700 -0.663 0.000 0.777 372 E HN 0.202 nan 8.360 nan 0.000 0.455 373 W N 1.526 122.889 121.300 0.104 0.000 2.365 373 W HA 0.303 4.963 4.660 -0.000 0.000 0.371 373 W C 0.883 177.619 176.519 0.361 0.000 1.006 373 W CA -0.620 56.805 57.345 0.132 0.000 1.528 373 W CB 0.476 29.943 29.460 0.012 0.000 1.497 373 W HN 0.297 nan 8.180 nan 0.000 0.367 374 H N 0.853 120.152 119.070 0.382 0.000 2.984 374 H HA 0.097 4.653 4.556 -0.000 0.000 0.137 374 H C 0.935 176.388 175.328 0.208 0.000 1.110 374 H CA -0.194 56.010 56.048 0.260 0.000 1.070 374 H CB 0.694 30.541 29.762 0.142 0.000 1.019 374 H HN 0.075 nan 8.280 nan 0.000 0.291 375 K N 1.300 121.854 120.400 0.258 0.000 2.706 375 K HA 0.011 4.331 4.320 -0.000 0.000 0.217 375 K C 0.459 177.146 176.600 0.145 0.000 1.019 375 K CA 0.326 56.675 56.287 0.104 0.000 1.181 375 K CB 0.123 32.680 32.500 0.094 0.000 0.940 375 K HN 0.191 nan 8.250 nan 0.000 0.491 376 F N -1.051 118.962 119.950 0.104 0.000 2.532 376 F HA 0.218 4.745 4.527 -0.000 0.000 0.278 376 F C 1.360 177.184 175.800 0.039 0.000 0.975 376 F CA 0.156 58.225 58.000 0.115 0.000 1.292 376 F CB 0.025 39.181 39.000 0.259 0.000 1.112 376 F HN -0.139 nan 8.300 nan 0.000 0.703 377 I N 1.062 121.554 120.570 -0.131 0.000 2.394 377 I HA -0.222 3.948 4.170 -0.000 0.000 0.251 377 I C 1.639 177.601 176.117 -0.257 0.000 1.136 377 I CA 1.553 62.705 61.300 -0.247 0.000 1.425 377 I CB -0.537 37.512 38.000 0.082 0.000 1.079 377 I HN 0.223 nan 8.210 nan 0.000 0.425 378 D N 0.427 120.721 120.400 -0.176 0.000 2.120 378 D HA -0.192 4.448 4.640 -0.000 0.000 0.191 378 D C 2.170 178.319 176.300 -0.252 0.000 0.994 378 D CA 1.936 55.823 54.000 -0.190 0.000 0.838 378 D CB -0.223 40.491 40.800 -0.144 0.000 0.976 378 D HN 0.114 nan 8.370 nan 0.000 0.447 379 T N 0.578 114.963 114.554 -0.281 0.000 2.580 379 T HA -0.199 4.151 4.350 -0.000 0.000 0.265 379 T C 2.038 176.446 174.700 -0.486 0.000 1.063 379 T CA 1.241 63.101 62.100 -0.400 0.000 1.170 379 T CB -0.572 68.092 68.868 -0.341 0.000 0.863 379 T HN 0.227 nan 8.240 nan 0.000 0.418 380 I N 0.486 120.800 120.570 -0.428 0.000 2.181 380 I HA -0.307 3.863 4.170 -0.000 0.000 0.247 380 I C 2.178 178.088 176.117 -0.344 0.000 1.081 380 I CA 1.828 62.895 61.300 -0.388 0.000 1.340 380 I CB -0.390 37.323 38.000 -0.478 0.000 1.036 380 I HN 0.278 nan 8.210 nan 0.000 0.417 381 T N 0.290 114.665 114.554 -0.299 0.000 2.812 381 T HA -0.189 4.161 4.350 -0.000 0.000 0.264 381 T C 1.475 176.055 174.700 -0.201 0.000 1.042 381 T CA 1.578 63.549 62.100 -0.216 0.000 1.140 381 T CB -0.396 68.364 68.868 -0.180 0.000 0.870 381 T HN 0.570 nan 8.240 nan 0.000 0.445 382 D N 0.925 121.176 120.400 -0.248 0.000 2.127 382 D HA -0.209 4.431 4.640 -0.000 0.000 0.190 382 D C 1.925 178.131 176.300 -0.157 0.000 1.000 382 D CA 1.615 55.483 54.000 -0.222 0.000 0.839 382 D CB -0.347 40.275 40.800 -0.297 0.000 0.955 382 D HN 0.400 nan 8.370 nan 0.000 0.446 383 H N 0.121 119.082 119.070 -0.182 0.000 2.257 383 H HA -0.147 4.409 4.556 -0.000 0.000 0.292 383 H C 2.410 177.648 175.328 -0.151 0.000 1.075 383 H CA 1.597 57.537 56.048 -0.179 0.000 1.212 383 H CB -0.953 28.604 29.762 -0.341 0.000 1.354 383 H HN 0.313 nan 8.280 nan 0.000 0.497 384 M N 0.405 119.945 119.600 -0.099 0.000 2.324 384 M HA -0.198 4.282 4.480 -0.000 0.000 0.255 384 M C 1.962 178.265 176.300 0.004 0.000 1.088 384 M CA 1.738 57.010 55.300 -0.047 0.000 1.048 384 M CB -0.521 32.026 32.600 -0.089 0.000 1.383 384 M HN 0.225 nan 8.290 nan 0.000 0.418 385 T N -0.626 113.919 114.554 -0.015 0.000 2.915 385 T HA -0.097 4.253 4.350 -0.000 0.000 0.269 385 T C 0.667 175.376 174.700 0.015 0.000 1.071 385 T CA 0.968 63.059 62.100 -0.015 0.000 1.132 385 T CB -0.121 68.725 68.868 -0.037 0.000 0.878 385 T HN 0.492 nan 8.240 nan 0.000 0.479 386 E N 0.605 120.832 120.200 0.045 0.000 2.334 386 E HA 0.423 4.773 4.350 -0.000 0.000 0.280 386 E C -2.019 174.634 176.600 0.090 0.000 0.899 386 E CA -0.328 56.107 56.400 0.058 0.000 0.813 386 E CB 1.540 31.268 29.700 0.047 0.000 1.318 386 E HN -0.076 nan 8.360 nan 0.000 0.399 387 V N 5.697 125.665 119.914 0.090 0.000 2.376 387 V HA 0.377 4.497 4.120 -0.000 0.000 0.287 387 V C -2.380 173.709 176.094 -0.008 0.000 1.015 387 V CA -1.989 60.374 62.300 0.106 0.000 0.834 387 V CB 1.652 33.584 31.823 0.182 0.000 1.001 387 V HN 0.643 nan 8.190 nan 0.000 0.428 388 P HA 0.183 nan 4.420 nan 0.000 0.271 388 P C -0.601 176.559 177.300 -0.233 0.000 1.233 388 P CA 0.205 63.225 63.100 -0.134 0.000 0.764 388 P CB 0.657 32.302 31.700 -0.091 0.000 0.825 389 V N 5.442 125.074 119.914 -0.471 0.000 2.630 389 V HA 0.451 4.571 4.120 -0.000 0.000 0.305 389 V C 0.384 176.100 176.094 -0.630 0.000 1.046 389 V CA -0.574 61.357 62.300 -0.615 0.000 0.934 389 V CB 1.755 32.939 31.823 -1.064 0.000 1.003 389 V HN 0.358 nan 8.190 nan 0.000 0.451 390 I N 3.266 123.555 120.570 -0.469 0.000 2.439 390 I HA 0.356 4.526 4.170 -0.000 0.000 0.285 390 I C 0.625 176.506 176.117 -0.393 0.000 1.021 390 I CA -0.312 60.652 61.300 -0.560 0.000 1.091 390 I CB 2.178 39.641 38.000 -0.896 0.000 1.242 390 I HN 0.825 nan 8.210 nan 0.000 0.439 391 T N 2.138 116.567 114.554 -0.208 0.000 2.754 391 T HA 0.389 4.739 4.350 -0.000 0.000 0.286 391 T C 1.319 176.094 174.700 0.125 0.000 0.997 391 T CA 0.010 62.163 62.100 0.089 0.000 0.982 391 T CB 1.580 70.544 68.868 0.159 0.000 1.027 391 T HN 0.601 nan 8.240 nan 0.000 0.529 392 A N 1.143 124.177 122.820 0.356 0.000 1.902 392 A HA -0.104 4.216 4.320 -0.000 0.000 0.217 392 A C 2.113 179.909 177.584 0.353 0.000 1.181 392 A CA 1.717 53.992 52.037 0.397 0.000 0.623 392 A CB -1.111 18.099 19.000 0.351 0.000 0.818 392 A HN 0.999 nan 8.150 nan 0.000 0.443 393 D N -1.590 118.959 120.400 0.249 0.000 2.221 393 D HA 0.035 4.675 4.640 -0.000 0.000 0.204 393 D C 1.309 177.727 176.300 0.196 0.000 0.982 393 D CA 1.527 55.643 54.000 0.194 0.000 0.857 393 D CB -0.456 40.461 40.800 0.195 0.000 0.934 393 D HN 0.932 nan 8.370 nan 0.000 0.475 394 G N 0.131 109.015 108.800 0.140 0.000 2.227 394 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.168 394 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.168 394 G C -0.043 174.773 174.900 -0.139 0.000 1.006 394 G CA -0.373 44.737 45.100 0.017 0.000 0.684 394 G HN 0.179 nan 8.290 nan 0.000 0.489 395 E N 0.142 120.286 120.200 -0.094 0.000 2.415 395 E HA 0.428 4.778 4.350 -0.000 0.000 0.262 395 E C 0.015 176.518 176.600 -0.162 0.000 1.038 395 E CA 0.118 56.452 56.400 -0.110 0.000 0.921 395 E CB 1.809 31.443 29.700 -0.111 0.000 0.950 395 E HN 0.255 nan 8.360 nan 0.000 0.438 396 V N 4.701 124.536 119.914 -0.131 0.000 2.409 396 V HA 0.259 4.379 4.120 -0.000 0.000 0.290 396 V C -0.866 175.183 176.094 -0.074 0.000 1.017 396 V CA -0.822 61.364 62.300 -0.190 0.000 0.841 396 V CB 0.377 32.079 31.823 -0.202 0.000 1.003 396 V HN 0.522 nan 8.190 nan 0.000 0.426 397 Y N 3.394 123.628 120.300 -0.110 0.000 2.562 397 Y HA 0.889 5.439 4.550 -0.000 0.000 0.343 397 Y C -0.875 174.991 175.900 -0.057 0.000 1.025 397 Y CA -1.908 56.144 58.100 -0.080 0.000 1.082 397 Y CB 1.431 39.846 38.460 -0.075 0.000 1.264 397 Y HN 0.367 nan 8.280 nan 0.000 0.478 398 I N 3.406 124.062 120.570 0.145 0.000 2.306 398 I HA 0.334 4.504 4.170 -0.000 0.000 0.288 398 I C 0.117 176.337 176.117 0.173 0.000 1.036 398 I CA -0.502 60.844 61.300 0.077 0.000 1.221 398 I CB 0.762 38.785 38.000 0.039 0.000 1.385 398 I HN 0.650 nan 8.210 nan 0.000 0.472 399 R N 5.149 125.763 120.500 0.189 0.000 2.490 399 R HA 0.281 4.621 4.340 -0.000 0.000 0.280 399 R C -0.335 176.026 176.300 0.102 0.000 1.077 399 R CA -0.195 56.029 56.100 0.206 0.000 1.065 399 R CB 0.453 30.896 30.300 0.239 0.000 1.003 399 R HN 0.584 nan 8.270 nan 0.000 0.470 400 N N 2.089 120.832 118.700 0.071 0.000 2.546 400 N HA 0.145 4.885 4.740 -0.000 0.000 0.238 400 N C 0.336 175.858 175.510 0.019 0.000 0.984 400 N CA 0.274 53.345 53.050 0.035 0.000 0.935 400 N CB 1.465 39.963 38.487 0.017 0.000 1.122 400 N HN 0.934 nan 8.380 nan 0.000 0.510 401 G N 1.538 110.349 108.800 0.018 0.000 2.262 401 G HA2 -0.389 3.571 3.960 -0.000 0.000 0.269 401 G HA3 -0.389 3.571 3.960 -0.000 0.000 0.269 401 G C 0.496 175.397 174.900 0.001 0.000 0.984 401 G CA 0.665 45.765 45.100 0.000 0.000 0.649 401 G HN 0.571 nan 8.290 nan 0.000 0.548 402 Q N -0.706 119.103 119.800 0.016 0.000 2.839 402 Q HA 0.337 4.677 4.340 -0.000 0.000 0.229 402 Q C 0.772 176.794 176.000 0.038 0.000 1.140 402 Q CA 0.369 56.179 55.803 0.012 0.000 1.077 402 Q CB 0.248 29.007 28.738 0.034 0.000 1.335 402 Q HN 0.409 nan 8.270 nan 0.000 0.610 403 R N -0.689 119.840 120.500 0.049 0.000 2.437 403 R HA 0.427 4.767 4.340 -0.000 0.000 0.310 403 R C -1.030 175.337 176.300 0.111 0.000 0.955 403 R CA -0.124 56.030 56.100 0.091 0.000 0.851 403 R CB 1.296 31.671 30.300 0.126 0.000 1.161 403 R HN 0.613 nan 8.270 nan 0.000 0.446 404 G N 2.191 111.061 108.800 0.117 0.000 2.356 404 G HA2 0.220 4.180 3.960 -0.000 0.000 0.312 404 G HA3 0.220 4.180 3.960 -0.000 0.000 0.312 404 G C 0.774 175.747 174.900 0.121 0.000 1.096 404 G CA -0.087 45.084 45.100 0.120 0.000 0.950 404 G HN 0.896 nan 8.290 nan 0.000 0.428 405 S N 2.341 118.108 115.700 0.113 0.000 2.414 405 S HA -0.238 4.232 4.470 -0.000 0.000 0.241 405 S C 2.377 177.033 174.600 0.094 0.000 1.079 405 S CA 1.891 60.147 58.200 0.092 0.000 1.087 405 S CB -0.684 62.556 63.200 0.068 0.000 0.927 405 S HN 0.911 nan 8.310 nan 0.000 0.456 406 G N 1.021 109.900 108.800 0.133 0.000 2.679 406 G HA2 0.059 4.019 3.960 -0.000 0.000 0.212 406 G HA3 0.059 4.019 3.960 -0.000 0.000 0.212 406 G C 0.515 175.498 174.900 0.138 0.000 1.137 406 G CA -0.158 45.035 45.100 0.154 0.000 0.787 406 G HN 0.644 nan 8.290 nan 0.000 0.534 407 Q N 0.259 120.134 119.800 0.125 0.000 2.330 407 Q HA 0.097 4.437 4.340 -0.000 0.000 0.279 407 Q C -1.409 174.638 176.000 0.077 0.000 1.024 407 Q CA -1.231 54.640 55.803 0.113 0.000 0.900 407 Q CB 1.238 30.042 28.738 0.111 0.000 1.221 407 Q HN 0.070 nan 8.270 nan 0.000 0.396 408 P HA -0.212 nan 4.420 nan 0.000 0.215 408 P C 0.380 177.665 177.300 -0.025 0.000 1.157 408 P CA 1.362 64.471 63.100 0.015 0.000 0.874 408 P CB 0.204 31.909 31.700 0.009 0.000 0.790 409 D N -2.057 118.339 120.400 -0.006 0.000 2.378 409 D HA -0.076 4.564 4.640 -0.000 0.000 0.227 409 D C 1.383 177.669 176.300 -0.024 0.000 1.012 409 D CA 0.738 54.721 54.000 -0.029 0.000 0.905 409 D CB -0.532 40.315 40.800 0.078 0.000 0.895 409 D HN -0.013 nan 8.370 nan 0.000 0.532 410 T N -1.425 113.136 114.554 0.012 0.000 2.607 410 T HA -0.242 4.108 4.350 -0.000 0.000 0.267 410 T C 1.910 176.610 174.700 -0.000 0.000 1.049 410 T CA 1.662 63.786 62.100 0.040 0.000 1.162 410 T CB -0.550 68.355 68.868 0.061 0.000 0.863 410 T HN 0.157 nan 8.240 nan 0.000 0.424 411 S N 0.359 116.034 115.700 -0.041 0.000 2.356 411 S HA -0.056 4.414 4.470 -0.000 0.000 0.223 411 S C 2.356 176.864 174.600 -0.154 0.000 1.032 411 S CA 1.399 59.571 58.200 -0.047 0.000 1.005 411 S CB -0.578 62.622 63.200 0.000 0.000 0.867 411 S HN 0.521 nan 8.310 nan 0.000 0.449 412 A N 0.980 123.571 122.820 -0.381 0.000 1.845 412 A HA 0.115 4.435 4.320 -0.000 0.000 0.215 412 A C 2.377 179.732 177.584 -0.382 0.000 1.195 412 A CA 1.923 53.504 52.037 -0.760 0.000 0.616 412 A CB -1.770 16.364 19.000 -1.443 0.000 0.832 412 A HN 0.622 nan 8.150 nan 0.000 0.443 413 G N -0.198 108.545 108.800 -0.096 0.000 2.459 413 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.217 413 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.217 413 G C 1.436 176.434 174.900 0.164 0.000 1.183 413 G CA 1.262 46.470 45.100 0.180 0.000 0.776 413 G HN 0.515 nan 8.290 nan 0.000 0.552 414 N N 0.794 119.571 118.700 0.129 0.000 2.094 414 N HA -0.098 4.642 4.740 -0.000 0.000 0.191 414 N C 2.604 178.083 175.510 -0.053 0.000 1.023 414 N CA 1.479 54.606 53.050 0.128 0.000 0.857 414 N CB -0.385 38.089 38.487 -0.021 0.000 1.013 414 N HN 0.282 nan 8.380 nan 0.000 0.426 415 S N 0.555 116.229 115.700 -0.043 0.000 2.343 415 S HA -0.160 4.310 4.470 -0.000 0.000 0.219 415 S C 1.897 176.535 174.600 0.064 0.000 1.033 415 S CA 1.327 59.531 58.200 0.006 0.000 1.014 415 S CB -0.378 62.906 63.200 0.140 0.000 0.915 415 S HN 0.311 nan 8.310 nan 0.000 0.435 416 M N 1.794 121.451 119.600 0.095 0.000 2.106 416 M HA -0.081 4.399 4.480 -0.000 0.000 0.259 416 M C 1.868 178.244 176.300 0.127 0.000 1.068 416 M CA 1.420 56.812 55.300 0.152 0.000 1.100 416 M CB -0.886 31.886 32.600 0.286 0.000 1.351 416 M HN 0.297 nan 8.290 nan 0.000 0.404 417 L N 0.318 121.639 121.223 0.164 0.000 2.131 417 L HA -0.132 4.208 4.340 -0.000 0.000 0.210 417 L C 2.001 179.029 176.870 0.264 0.000 1.092 417 L CA 2.062 57.038 54.840 0.228 0.000 0.759 417 L CB -1.133 41.154 42.059 0.379 0.000 0.903 417 L HN 0.525 nan 8.230 nan 0.000 0.435 418 N N -0.802 117.980 118.700 0.136 0.000 2.270 418 N HA -0.136 4.604 4.740 -0.000 0.000 0.181 418 N C 1.863 177.423 175.510 0.083 0.000 1.016 418 N CA 1.550 54.621 53.050 0.036 0.000 0.870 418 N CB -0.109 38.193 38.487 -0.310 0.000 0.979 418 N HN 0.403 nan 8.380 nan 0.000 0.431 419 V N -1.007 118.952 119.914 0.075 0.000 2.407 419 V HA -0.018 4.102 4.120 -0.000 0.000 0.245 419 V C 2.100 178.168 176.094 -0.043 0.000 1.041 419 V CA 1.122 63.440 62.300 0.030 0.000 1.040 419 V CB -0.806 31.038 31.823 0.035 0.000 0.671 419 V HN 0.180 nan 8.190 nan 0.000 0.455 420 L N 0.755 121.980 121.223 0.002 0.000 2.012 420 L HA -0.137 4.203 4.340 -0.000 0.000 0.210 420 L C 2.869 179.727 176.870 -0.019 0.000 1.073 420 L CA 2.309 57.131 54.840 -0.031 0.000 0.748 420 L CB -1.391 40.665 42.059 -0.005 0.000 0.891 420 L HN 0.369 nan 8.230 nan 0.000 0.431 421 T N -0.471 114.108 114.554 0.042 0.000 2.737 421 T HA -0.142 4.208 4.350 -0.000 0.000 0.265 421 T C 2.019 176.793 174.700 0.123 0.000 1.038 421 T CA 1.193 63.341 62.100 0.080 0.000 1.144 421 T CB -0.104 68.856 68.868 0.153 0.000 0.866 421 T HN 0.122 nan 8.240 nan 0.000 0.434 422 M N 0.479 120.086 119.600 0.012 0.000 2.117 422 M HA 0.075 4.555 4.480 -0.000 0.000 0.262 422 M C 2.390 178.654 176.300 -0.060 0.000 1.065 422 M CA 1.436 56.678 55.300 -0.096 0.000 1.114 422 M CB -1.081 31.273 32.600 -0.410 0.000 1.361 422 M HN 0.287 nan 8.290 nan 0.000 0.408 423 M N -1.336 118.156 119.600 -0.180 0.000 2.149 423 M HA -0.249 4.231 4.480 -0.000 0.000 0.261 423 M C 2.220 178.516 176.300 -0.006 0.000 1.064 423 M CA 1.750 56.857 55.300 -0.321 0.000 1.102 423 M CB -0.542 31.730 32.600 -0.547 0.000 1.369 423 M HN 0.190 nan 8.290 nan 0.000 0.408 424 Y N 0.694 120.921 120.300 -0.122 0.000 2.062 424 Y HA -0.264 4.286 4.550 -0.000 0.000 0.272 424 Y C 2.371 178.329 175.900 0.097 0.000 1.117 424 Y CA 1.860 59.917 58.100 -0.071 0.000 1.095 424 Y CB -0.975 37.422 38.460 -0.106 0.000 0.985 424 Y HN 0.185 nan 8.280 nan 0.000 0.479 425 A N 0.642 123.591 122.820 0.214 0.000 1.935 425 A HA -0.376 3.944 4.320 -0.000 0.000 0.224 425 A C 2.243 180.023 177.584 0.327 0.000 1.324 425 A CA 2.504 54.675 52.037 0.224 0.000 0.686 425 A CB -1.953 17.264 19.000 0.362 0.000 0.837 425 A HN 0.747 nan 8.150 nan 0.000 0.481 426 F N 0.362 120.408 119.950 0.161 0.000 2.051 426 F HA -0.230 4.297 4.527 -0.000 0.000 0.296 426 F C 2.629 178.463 175.800 0.057 0.000 1.122 426 F CA 1.603 59.577 58.000 -0.045 0.000 1.201 426 F CB -1.024 37.756 39.000 -0.366 0.000 0.978 426 F HN 0.349 nan 8.300 nan 0.000 0.472 427 C N 1.018 120.297 119.300 -0.035 0.000 2.393 427 C HA -0.194 4.266 4.460 -0.000 0.000 0.276 427 C C 2.578 177.480 174.990 -0.147 0.000 1.215 427 C CA 1.285 60.241 59.018 -0.104 0.000 1.743 427 C CB -1.222 26.678 27.740 0.267 0.000 2.044 427 C HN 0.482 nan 8.230 nan 0.000 0.464 428 E N 1.008 121.105 120.200 -0.170 0.000 2.455 428 E HA -0.095 4.255 4.350 -0.000 0.000 0.202 428 E C 2.090 178.613 176.600 -0.129 0.000 1.045 428 E CA 0.828 57.104 56.400 -0.207 0.000 0.872 428 E CB -0.225 29.210 29.700 -0.441 0.000 0.792 428 E HN 0.651 nan 8.360 nan 0.000 0.542 429 S N -0.100 115.541 115.700 -0.098 0.000 2.431 429 S HA -0.073 4.397 4.470 -0.000 0.000 0.210 429 S C 2.190 176.734 174.600 -0.094 0.000 1.013 429 S CA 1.192 59.369 58.200 -0.039 0.000 0.920 429 S CB -0.369 62.897 63.200 0.109 0.000 0.882 429 S HN 0.500 nan 8.310 nan 0.000 0.567 430 T N -0.438 113.994 114.554 -0.204 0.000 2.708 430 T HA 0.139 4.489 4.350 -0.000 0.000 0.266 430 T C 1.596 176.193 174.700 -0.172 0.000 1.037 430 T CA 1.868 63.837 62.100 -0.218 0.000 1.146 430 T CB -0.727 67.884 68.868 -0.427 0.000 0.865 430 T HN 0.833 nan 8.240 nan 0.000 0.435 431 G N 0.049 108.727 108.800 -0.204 0.000 2.205 431 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.180 431 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.180 431 G C 0.008 174.826 174.900 -0.137 0.000 1.004 431 G CA -0.201 44.815 45.100 -0.140 0.000 0.670 431 G HN 0.731 nan 8.290 nan 0.000 0.496 432 V N 2.027 121.833 119.914 -0.180 0.000 2.673 432 V HA 0.301 4.421 4.120 -0.000 0.000 0.303 432 V C -1.204 174.871 176.094 -0.031 0.000 1.046 432 V CA -0.439 61.806 62.300 -0.092 0.000 1.126 432 V CB 0.981 32.756 31.823 -0.081 0.000 0.934 432 V HN 0.159 nan 8.190 nan 0.000 0.487 433 P HA 0.170 nan 4.420 nan 0.000 0.274 433 P C 0.081 177.452 177.300 0.120 0.000 1.231 433 P CA -0.241 62.820 63.100 -0.065 0.000 0.790 433 P CB 0.361 32.031 31.700 -0.051 0.000 0.951 434 Y N 0.688 121.043 120.300 0.090 0.000 2.053 434 Y HA -0.194 4.356 4.550 -0.000 0.000 0.277 434 Y C 2.081 178.070 175.900 0.148 0.000 1.159 434 Y CA 1.390 59.565 58.100 0.124 0.000 1.125 434 Y CB -1.263 37.258 38.460 0.102 0.000 0.969 434 Y HN 0.278 nan 8.280 nan 0.000 0.492 435 K N 0.627 121.190 120.400 0.272 0.000 2.585 435 K HA -0.011 4.309 4.320 -0.000 0.000 0.194 435 K C 1.156 177.860 176.600 0.173 0.000 1.037 435 K CA 0.624 57.025 56.287 0.191 0.000 0.964 435 K CB -0.274 32.301 32.500 0.126 0.000 0.787 435 K HN 0.267 nan 8.250 nan 0.000 0.488 436 S N -0.073 115.742 115.700 0.193 0.000 2.540 436 S HA 0.064 4.534 4.470 -0.000 0.000 0.218 436 S C 1.017 175.740 174.600 0.205 0.000 0.977 436 S CA -0.569 57.725 58.200 0.155 0.000 0.918 436 S CB -0.136 63.126 63.200 0.104 0.000 0.806 436 S HN 0.262 nan 8.310 nan 0.000 0.496 437 F N 4.112 124.151 119.950 0.149 0.000 2.011 437 F HA -0.228 4.299 4.527 -0.000 0.000 0.296 437 F C 2.134 177.996 175.800 0.104 0.000 1.144 437 F CA 1.714 59.814 58.000 0.166 0.000 1.185 437 F CB -0.603 38.482 39.000 0.142 0.000 0.961 437 F HN 0.184 nan 8.300 nan 0.000 0.485 438 N N 0.380 119.128 118.700 0.079 0.000 2.132 438 N HA -0.222 4.518 4.740 -0.000 0.000 0.191 438 N C 1.914 177.365 175.510 -0.098 0.000 1.015 438 N CA 1.454 54.476 53.050 -0.047 0.000 0.864 438 N CB -0.214 38.317 38.487 0.073 0.000 1.006 438 N HN 0.301 nan 8.380 nan 0.000 0.430 439 R N 0.405 120.886 120.500 -0.031 0.000 2.073 439 R HA -0.034 4.306 4.340 -0.000 0.000 0.234 439 R C 2.201 178.484 176.300 -0.027 0.000 1.134 439 R CA 0.773 56.858 56.100 -0.025 0.000 0.952 439 R CB -1.086 29.221 30.300 0.013 0.000 0.850 439 R HN 0.154 nan 8.270 nan 0.000 0.433 440 V N 0.126 120.025 119.914 -0.025 0.000 2.878 440 V HA 0.156 4.276 4.120 -0.000 0.000 0.250 440 V C 0.940 177.009 176.094 -0.042 0.000 1.075 440 V CA 1.101 63.420 62.300 0.032 0.000 1.096 440 V CB -0.095 31.798 31.823 0.116 0.000 0.724 440 V HN 0.404 nan 8.190 nan 0.000 0.467 441 A N -0.432 122.148 122.820 -0.399 0.000 2.609 441 A HA 0.805 5.125 4.320 -0.000 0.000 0.291 441 A C -1.222 175.962 177.584 -0.667 0.000 1.096 441 A CA -0.764 50.936 52.037 -0.561 0.000 0.684 441 A CB 1.448 19.851 19.000 -0.995 0.000 1.282 441 A HN 0.060 nan 8.150 nan 0.000 0.412 442 R N 0.433 120.720 120.500 -0.356 0.000 2.562 442 R HA 0.660 5.000 4.340 -0.000 0.000 0.298 442 R C -1.198 174.895 176.300 -0.345 0.000 0.961 442 R CA -0.408 55.528 56.100 -0.273 0.000 0.881 442 R CB 1.511 31.713 30.300 -0.164 0.000 1.159 442 R HN 0.743 nan 8.270 nan 0.000 0.450 443 I N 1.733 122.155 120.570 -0.247 0.000 2.693 443 I HA 0.368 4.538 4.170 -0.000 0.000 0.303 443 I C -0.799 174.957 176.117 -0.600 0.000 1.025 443 I CA -0.780 60.347 61.300 -0.289 0.000 1.086 443 I CB 1.513 39.582 38.000 0.114 0.000 1.268 443 I HN 0.465 nan 8.210 nan 0.000 0.440 444 H N 5.734 124.497 119.070 -0.512 0.000 3.172 444 H HA 0.353 4.909 4.556 -0.000 0.000 0.322 444 H C -1.173 173.948 175.328 -0.345 0.000 1.003 444 H CA -0.562 55.129 56.048 -0.594 0.000 1.466 444 H CB 1.574 30.580 29.762 -1.260 0.000 1.673 444 H HN 0.318 nan 8.280 nan 0.000 0.512 445 V N 0.090 120.055 119.914 0.085 0.000 2.435 445 V HA 0.387 4.507 4.120 -0.000 0.000 0.290 445 V C 0.536 176.731 176.094 0.167 0.000 1.030 445 V CA -0.768 61.625 62.300 0.155 0.000 0.881 445 V CB 1.587 33.493 31.823 0.138 0.000 0.983 445 V HN 0.839 nan 8.190 nan 0.000 0.445 446 c N 6.002 124.685 118.600 0.140 0.000 2.842 446 c HA 0.778 5.348 4.570 -0.000 0.000 0.311 446 c C 1.376 175.379 174.090 -0.144 0.000 1.312 446 c CA 0.729 56.975 56.329 -0.138 0.000 1.651 446 c CB -1.694 40.483 42.510 -0.555 0.000 1.826 446 c HN 1.994 nan 8.230 nan 0.000 0.491 447 G N 4.497 113.242 108.800 -0.092 0.000 2.557 447 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.292 447 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.292 447 G C 0.792 175.524 174.900 -0.279 0.000 1.162 447 G CA 0.767 45.788 45.100 -0.131 0.000 0.964 447 G HN 0.805 nan 8.290 nan 0.000 0.541 448 D N 1.403 121.587 120.400 -0.360 0.000 2.339 448 D HA 0.166 4.806 4.640 -0.000 0.000 0.217 448 D C 0.405 176.603 176.300 -0.169 0.000 1.050 448 D CA 0.874 54.537 54.000 -0.561 0.000 0.856 448 D CB 0.135 40.578 40.800 -0.594 0.000 0.922 448 D HN 0.396 nan 8.370 nan 0.000 0.518 449 D N -0.168 120.183 120.400 -0.082 0.000 2.294 449 D HA 0.569 5.209 4.640 -0.000 0.000 0.250 449 D C 0.182 176.543 176.300 0.102 0.000 1.058 449 D CA 0.131 54.144 54.000 0.022 0.000 0.950 449 D CB 1.652 42.416 40.800 -0.060 0.000 1.158 449 D HN 0.227 nan 8.370 nan 0.000 0.453 450 G N -0.039 108.821 108.800 0.099 0.000 2.320 450 G HA2 0.476 4.436 3.960 -0.000 0.000 0.297 450 G HA3 0.476 4.436 3.960 -0.000 0.000 0.297 450 G C -1.686 172.715 174.900 -0.831 0.000 1.344 450 G CA -0.394 44.628 45.100 -0.129 0.000 0.851 450 G HN 0.729 nan 8.290 nan 0.000 0.567 451 F N -1.235 117.979 119.950 -1.226 0.000 2.741 451 F HA 0.861 5.388 4.527 -0.000 0.000 0.311 451 F C -1.254 174.277 175.800 -0.448 0.000 1.149 451 F CA -1.440 55.987 58.000 -0.954 0.000 0.930 451 F CB 1.360 40.160 39.000 -0.333 0.000 1.312 451 F HN 0.887 nan 8.300 nan 0.000 0.450 452 L N 0.961 122.184 121.223 0.001 0.000 2.371 452 L HA 0.850 5.190 4.340 -0.000 0.000 0.262 452 L C -1.718 175.156 176.870 0.007 0.000 1.006 452 L CA -1.025 53.749 54.840 -0.109 0.000 0.818 452 L CB 2.480 44.526 42.059 -0.021 0.000 1.354 452 L HN 0.800 nan 8.230 nan 0.000 0.415 453 I N 1.577 122.087 120.570 -0.100 0.000 2.493 453 I HA 0.737 4.907 4.170 -0.000 0.000 0.298 453 I C 0.050 175.925 176.117 -0.403 0.000 0.998 453 I CA -0.277 60.985 61.300 -0.063 0.000 1.137 453 I CB 2.145 40.251 38.000 0.177 0.000 1.310 453 I HN 0.885 nan 8.210 nan 0.000 0.445 454 T N 3.097 117.225 114.554 -0.709 0.000 2.654 454 T HA 0.169 4.519 4.350 -0.000 0.000 0.303 454 T C -1.626 172.501 174.700 -0.955 0.000 1.656 454 T CA -0.707 60.819 62.100 -0.957 0.000 0.971 454 T CB 1.282 69.911 68.868 -0.398 0.000 1.811 454 T HN 0.471 nan 8.240 nan 0.000 0.483 455 E N 1.954 121.790 120.200 -0.606 0.000 2.360 455 E HA 0.152 4.502 4.350 -0.000 0.000 0.269 455 E C 0.909 177.406 176.600 -0.172 0.000 1.022 455 E CA -0.209 55.990 56.400 -0.335 0.000 0.887 455 E CB 1.335 30.969 29.700 -0.109 0.000 0.990 455 E HN 0.684 nan 8.360 nan 0.000 0.426 456 K N 2.570 122.890 120.400 -0.133 0.000 2.207 456 K HA -0.268 4.052 4.320 -0.000 0.000 0.208 456 K C 1.561 178.176 176.600 0.026 0.000 1.046 456 K CA 1.916 58.188 56.287 -0.026 0.000 0.929 456 K CB -0.237 32.286 32.500 0.038 0.000 0.720 456 K HN 0.624 nan 8.250 nan 0.000 0.463 457 G N 1.116 109.925 108.800 0.015 0.000 2.575 457 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.215 457 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.215 457 G C 1.419 176.354 174.900 0.058 0.000 1.262 457 G CA 1.022 46.144 45.100 0.036 0.000 0.807 457 G HN 0.251 nan 8.290 nan 0.000 0.567 458 L N 1.236 122.496 121.223 0.061 0.000 2.013 458 L HA -0.056 4.284 4.340 -0.000 0.000 0.212 458 L C 3.206 180.200 176.870 0.207 0.000 1.073 458 L CA 1.194 56.096 54.840 0.103 0.000 0.753 458 L CB -1.145 40.996 42.059 0.136 0.000 0.890 458 L HN 0.362 nan 8.230 nan 0.000 0.432 459 G N 0.850 109.758 108.800 0.180 0.000 2.672 459 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.218 459 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.218 459 G C 1.520 176.572 174.900 0.254 0.000 1.238 459 G CA 1.324 46.554 45.100 0.216 0.000 0.791 459 G HN 0.308 nan 8.290 nan 0.000 0.606 460 L N 0.380 121.695 121.223 0.153 0.000 2.353 460 L HA -0.000 4.340 4.340 -0.000 0.000 0.220 460 L C 2.723 179.671 176.870 0.130 0.000 1.133 460 L CA 1.269 56.191 54.840 0.137 0.000 0.798 460 L CB -0.184 41.953 42.059 0.131 0.000 0.922 460 L HN 0.277 nan 8.230 nan 0.000 0.445 461 K N -0.213 120.274 120.400 0.146 0.000 2.186 461 K HA -0.161 4.159 4.320 -0.000 0.000 0.202 461 K C 2.155 178.846 176.600 0.152 0.000 1.052 461 K CA 0.770 57.123 56.287 0.110 0.000 0.965 461 K CB -0.022 32.525 32.500 0.079 0.000 0.746 461 K HN 0.126 nan 8.250 nan 0.000 0.457 462 F N 1.655 121.660 119.950 0.092 0.000 2.134 462 F HA -0.089 4.438 4.527 -0.000 0.000 0.299 462 F C 1.861 177.733 175.800 0.120 0.000 1.097 462 F CA 1.245 59.331 58.000 0.142 0.000 1.264 462 F CB -0.616 38.579 39.000 0.326 0.000 1.001 462 F HN 0.061 nan 8.300 nan 0.000 0.479 463 A N 0.933 123.720 122.820 -0.055 0.000 1.845 463 A HA -0.216 4.104 4.320 -0.000 0.000 0.215 463 A C 2.217 179.723 177.584 -0.130 0.000 1.195 463 A CA 1.910 53.848 52.037 -0.165 0.000 0.616 463 A CB -1.105 17.890 19.000 -0.007 0.000 0.832 463 A HN 0.513 nan 8.150 nan 0.000 0.443 464 N N 0.005 118.683 118.700 -0.036 0.000 2.058 464 N HA -0.121 4.619 4.740 -0.000 0.000 0.191 464 N C 1.450 176.937 175.510 -0.037 0.000 1.037 464 N CA 1.477 54.514 53.050 -0.023 0.000 0.848 464 N CB -0.344 38.148 38.487 0.009 0.000 1.021 464 N HN 0.490 nan 8.380 nan 0.000 0.422 465 K N 0.268 120.653 120.400 -0.024 0.000 2.487 465 K HA 0.083 4.403 4.320 -0.000 0.000 0.192 465 K C 1.673 178.249 176.600 -0.040 0.000 1.027 465 K CA 0.172 56.447 56.287 -0.019 0.000 1.054 465 K CB 0.185 32.688 32.500 0.005 0.000 0.824 465 K HN 0.197 nan 8.250 nan 0.000 0.510 466 G N 0.725 109.446 108.800 -0.131 0.000 2.510 466 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.212 466 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.212 466 G C 1.429 176.257 174.900 -0.120 0.000 1.151 466 G CA -0.124 44.856 45.100 -0.199 0.000 0.817 466 G HN 0.031 nan 8.290 nan 0.000 0.534 467 M N 0.523 120.057 119.600 -0.109 0.000 2.116 467 M HA -0.148 4.332 4.480 -0.000 0.000 0.255 467 M C 2.373 178.684 176.300 0.019 0.000 1.075 467 M CA 1.381 56.659 55.300 -0.037 0.000 1.087 467 M CB -0.819 31.762 32.600 -0.031 0.000 1.340 467 M HN 0.334 nan 8.290 nan 0.000 0.402 468 Q N -0.307 119.497 119.800 0.006 0.000 2.107 468 Q HA -0.032 4.308 4.340 -0.000 0.000 0.195 468 Q C 2.027 178.074 176.000 0.079 0.000 0.964 468 Q CA 0.613 56.434 55.803 0.030 0.000 0.833 468 Q CB 0.131 28.863 28.738 -0.010 0.000 0.910 468 Q HN 0.364 nan 8.270 nan 0.000 0.465 469 I N 1.617 122.221 120.570 0.058 0.000 2.381 469 I HA -0.302 3.868 4.170 -0.000 0.000 0.255 469 I C 2.294 178.508 176.117 0.160 0.000 1.140 469 I CA 1.177 62.532 61.300 0.093 0.000 1.404 469 I CB -0.816 37.208 38.000 0.040 0.000 1.075 469 I HN 0.254 nan 8.210 nan 0.000 0.433 470 L N -0.727 120.572 121.223 0.128 0.000 2.071 470 L HA -0.180 4.160 4.340 -0.000 0.000 0.201 470 L C 2.718 179.659 176.870 0.119 0.000 1.076 470 L CA 0.940 55.857 54.840 0.129 0.000 0.755 470 L CB -0.918 41.196 42.059 0.091 0.000 0.915 470 L HN 0.270 nan 8.230 nan 0.000 0.445 471 H N 1.827 120.915 119.070 0.029 0.000 2.431 471 H HA -0.228 4.328 4.556 -0.000 0.000 0.297 471 H C 1.143 176.479 175.328 0.013 0.000 1.115 471 H CA 1.954 58.012 56.048 0.016 0.000 1.277 471 H CB 0.122 29.891 29.762 0.012 0.000 1.372 471 H HN 0.586 nan 8.280 nan 0.000 0.516 472 E N -0.738 119.608 120.200 0.243 0.000 2.311 472 E HA 0.373 4.723 4.350 -0.000 0.000 0.198 472 E C 0.646 177.284 176.600 0.063 0.000 1.115 472 E CA 0.284 56.784 56.400 0.167 0.000 1.140 472 E CB 0.347 30.145 29.700 0.163 0.000 1.204 472 E HN 0.381 nan 8.360 nan 0.000 0.446 473 A N 0.651 123.477 122.820 0.010 0.000 2.635 473 A HA 0.543 4.862 4.320 -0.000 0.000 0.279 473 A C 1.387 178.903 177.584 -0.112 0.000 1.122 473 A CA -0.081 51.926 52.037 -0.051 0.000 0.965 473 A CB 0.194 19.197 19.000 0.005 0.000 1.221 473 A HN 0.502 nan 8.150 nan 0.000 0.566 474 G N 0.352 109.073 108.800 -0.132 0.000 2.160 474 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.251 474 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.251 474 G C -0.013 174.762 174.900 -0.209 0.000 1.008 474 G CA 0.587 45.581 45.100 -0.176 0.000 0.724 474 G HN 0.325 nan 8.290 nan 0.000 0.514 475 K N 0.167 120.475 120.400 -0.152 0.000 3.146 475 K HA 0.309 4.629 4.320 -0.000 0.000 0.168 475 K C -2.688 173.898 176.600 -0.024 0.000 1.075 475 K CA -1.755 54.472 56.287 -0.099 0.000 0.843 475 K CB 1.646 34.139 32.500 -0.011 0.000 1.002 475 K HN 0.158 nan 8.250 nan 0.000 0.597 476 P HA -0.064 nan 4.420 nan 0.000 0.266 476 P C -0.220 177.120 177.300 0.067 0.000 1.186 476 P CA 0.483 63.569 63.100 -0.024 0.000 0.767 476 P CB 0.588 32.247 31.700 -0.067 0.000 0.820 477 Q N 1.916 121.775 119.800 0.099 0.000 2.309 477 Q HA 0.303 4.643 4.340 -0.000 0.000 0.264 477 Q C -0.050 176.004 176.000 0.090 0.000 1.008 477 Q CA -0.762 55.101 55.803 0.100 0.000 0.853 477 Q CB 1.668 30.455 28.738 0.082 0.000 1.314 477 Q HN 0.342 nan 8.270 nan 0.000 0.448 478 K N 1.233 121.686 120.400 0.088 0.000 2.469 478 K HA 0.111 4.431 4.320 -0.000 0.000 0.274 478 K C -0.143 176.493 176.600 0.060 0.000 0.983 478 K CA -0.016 56.314 56.287 0.072 0.000 0.974 478 K CB 0.356 32.898 32.500 0.071 0.000 0.913 478 K HN 0.335 nan 8.250 nan 0.000 0.493 479 I N 1.645 122.245 120.570 0.051 0.000 2.385 479 I HA 0.216 4.386 4.170 -0.000 0.000 0.294 479 I C 0.301 176.439 176.117 0.035 0.000 0.988 479 I CA 0.163 61.487 61.300 0.041 0.000 1.265 479 I CB 1.810 39.832 38.000 0.037 0.000 1.388 479 I HN 0.538 nan 8.210 nan 0.000 0.480 480 T N 2.736 117.309 114.554 0.031 0.000 2.812 480 T HA 0.268 4.618 4.350 -0.000 0.000 0.294 480 T C 0.731 175.446 174.700 0.025 0.000 1.159 480 T CA -0.645 61.472 62.100 0.029 0.000 1.008 480 T CB 1.507 70.394 68.868 0.032 0.000 1.289 480 T HN 0.543 nan 8.240 nan 0.000 0.514 481 E N 0.450 120.664 120.200 0.023 0.000 2.204 481 E HA -0.036 4.314 4.350 -0.000 0.000 0.195 481 E C 2.149 178.763 176.600 0.023 0.000 0.990 481 E CA 0.938 57.350 56.400 0.021 0.000 0.821 481 E CB -0.235 29.477 29.700 0.020 0.000 0.750 481 E HN 0.767 nan 8.360 nan 0.000 0.477 482 G N 0.610 109.427 108.800 0.029 0.000 2.422 482 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.218 482 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.218 482 G C 0.518 175.435 174.900 0.028 0.000 1.146 482 G CA 0.978 46.098 45.100 0.034 0.000 0.769 482 G HN 0.320 nan 8.290 nan 0.000 0.547 483 E N -1.590 118.624 120.200 0.024 0.000 3.975 483 E HA -0.227 4.123 4.350 -0.000 0.000 0.342 483 E C 0.582 177.188 176.600 0.010 0.000 0.677 483 E CA 1.418 57.827 56.400 0.016 0.000 1.238 483 E CB -1.095 28.612 29.700 0.012 0.000 1.665 483 E HN 0.748 nan 8.360 nan 0.000 0.429 484 K N -0.024 120.385 120.400 0.015 0.000 2.346 484 K HA 0.696 5.016 4.320 -0.000 0.000 0.238 484 K C 0.094 176.696 176.600 0.002 0.000 1.039 484 K CA -0.976 55.311 56.287 0.001 0.000 0.861 484 K CB 1.261 33.769 32.500 0.013 0.000 1.278 484 K HN -0.156 nan 8.250 nan 0.000 0.460 485 M N 1.182 120.763 119.600 -0.033 0.000 2.219 485 M HA 0.082 4.562 4.480 -0.000 0.000 0.307 485 M C 0.444 176.768 176.300 0.041 0.000 1.116 485 M CA -0.037 55.257 55.300 -0.010 0.000 1.181 485 M CB 0.297 32.839 32.600 -0.098 0.000 1.410 485 M HN 0.381 nan 8.290 nan 0.000 0.454 486 K N 1.928 122.374 120.400 0.076 0.000 2.412 486 K HA 0.256 4.576 4.320 -0.000 0.000 0.284 486 K C -1.421 175.215 176.600 0.061 0.000 1.046 486 K CA 0.015 56.343 56.287 0.069 0.000 0.999 486 K CB 0.206 32.747 32.500 0.069 0.000 0.941 486 K HN 0.408 nan 8.250 nan 0.000 0.474 487 V N 2.801 122.726 119.914 0.019 0.000 2.495 487 V HA 0.509 4.629 4.120 -0.000 0.000 0.298 487 V C -0.312 175.674 176.094 -0.179 0.000 1.031 487 V CA -1.098 61.147 62.300 -0.092 0.000 0.871 487 V CB 1.697 33.421 31.823 -0.164 0.000 0.988 487 V HN 0.794 nan 8.190 nan 0.000 0.432 488 A N 3.522 126.212 122.820 -0.217 0.000 2.304 488 A HA 0.715 5.035 4.320 -0.000 0.000 0.314 488 A C -0.468 177.029 177.584 -0.145 0.000 1.187 488 A CA -0.340 51.611 52.037 -0.143 0.000 0.810 488 A CB 0.527 19.438 19.000 -0.149 0.000 1.183 488 A HN 0.820 nan 8.150 nan 0.000 0.487 489 Y N 1.419 121.803 120.300 0.140 0.000 2.510 489 Y HA 0.164 4.714 4.550 -0.000 0.000 0.273 489 Y C 1.206 177.288 175.900 0.303 0.000 1.119 489 Y CA 0.553 58.779 58.100 0.209 0.000 1.286 489 Y CB 0.292 38.824 38.460 0.121 0.000 1.061 489 Y HN 0.533 nan 8.280 nan 0.000 0.542 490 R N -0.302 120.373 120.500 0.292 0.000 2.514 490 R HA 0.186 4.526 4.340 -0.000 0.000 0.301 490 R C 0.420 176.640 176.300 -0.133 0.000 0.962 490 R CA -0.640 55.579 56.100 0.199 0.000 0.882 490 R CB 0.981 31.335 30.300 0.091 0.000 1.143 490 R HN 0.142 nan 8.270 nan 0.000 0.452 491 F N 3.129 122.790 119.950 -0.482 0.000 2.120 491 F HA -0.281 4.246 4.527 -0.000 0.000 0.300 491 F C 2.121 177.423 175.800 -0.830 0.000 1.095 491 F CA 2.179 59.431 58.000 -1.247 0.000 1.249 491 F CB 0.279 38.528 39.000 -1.252 0.000 0.995 491 F HN 0.684 nan 8.300 nan 0.000 0.480 492 E N -0.853 118.933 120.200 -0.689 0.000 2.338 492 E HA -0.205 4.145 4.350 -0.000 0.000 0.197 492 E C 1.078 177.328 176.600 -0.583 0.000 1.007 492 E CA 1.251 57.234 56.400 -0.695 0.000 0.849 492 E CB -0.493 29.008 29.700 -0.332 0.000 0.774 492 E HN 0.408 nan 8.360 nan 0.000 0.506 493 D N 0.885 121.010 120.400 -0.458 0.000 2.349 493 D HA 0.107 4.747 4.640 -0.000 0.000 0.224 493 D C 0.611 176.653 176.300 -0.430 0.000 1.029 493 D CA 0.189 53.988 54.000 -0.335 0.000 0.879 493 D CB 0.105 40.803 40.800 -0.171 0.000 0.906 493 D HN 0.292 nan 8.370 nan 0.000 0.528 494 I N 1.233 121.397 120.570 -0.676 0.000 2.692 494 I HA -0.021 4.149 4.170 -0.000 0.000 0.284 494 I C 0.685 176.435 176.117 -0.611 0.000 1.159 494 I CA 0.267 61.123 61.300 -0.740 0.000 1.423 494 I CB 0.636 37.975 38.000 -1.101 0.000 1.380 494 I HN -0.218 nan 8.210 nan 0.000 0.580 495 E N 5.385 125.331 120.200 -0.423 0.000 2.212 495 E HA 0.655 5.005 4.350 -0.000 0.000 0.268 495 E C -1.528 175.064 176.600 -0.014 0.000 0.902 495 E CA -0.473 55.814 56.400 -0.188 0.000 0.779 495 E CB 1.813 31.439 29.700 -0.124 0.000 1.172 495 E HN 0.336 nan 8.360 nan 0.000 0.409 496 F N 3.300 123.235 119.950 -0.024 0.000 2.704 496 F HA 0.197 4.724 4.527 -0.000 0.000 0.312 496 F C -0.567 175.289 175.800 0.094 0.000 1.108 496 F CA -0.946 57.099 58.000 0.075 0.000 1.005 496 F CB 0.686 39.815 39.000 0.214 0.000 1.277 496 F HN 0.614 nan 8.300 nan 0.000 0.445 497 c N 3.797 121.854 118.600 -0.904 0.000 4.184 497 c HA -0.177 4.393 4.570 -0.000 0.000 0.295 497 c C 1.320 175.250 174.090 -0.268 0.000 1.477 497 c CA 1.735 57.609 56.329 -0.759 0.000 2.037 497 c CB -2.827 39.048 42.510 -1.060 0.000 1.282 497 c HN 1.457 nan 8.230 nan 0.000 0.783 498 S N -1.622 113.948 115.700 -0.218 0.000 3.450 498 S HA -0.135 4.335 4.470 -0.000 0.000 0.288 498 S C -0.118 174.173 174.600 -0.516 0.000 1.256 498 S CA 1.401 59.426 58.200 -0.292 0.000 0.910 498 S CB -0.970 62.032 63.200 -0.329 0.000 1.090 498 S HN 0.904 nan 8.310 nan 0.000 0.630 499 H N -0.730 118.360 119.070 0.033 0.000 2.985 499 H HA 0.669 5.225 4.556 -0.000 0.000 0.360 499 H C -0.179 175.310 175.328 0.267 0.000 1.221 499 H CA -0.329 55.814 56.048 0.158 0.000 1.121 499 H CB 2.056 31.910 29.762 0.153 0.000 1.854 499 H HN 0.181 nan 8.280 nan 0.000 0.551 500 T N 1.591 116.316 114.554 0.285 0.000 2.900 500 T HA 0.324 4.674 4.350 -0.000 0.000 0.295 500 T C -2.774 171.697 174.700 -0.382 0.000 1.044 500 T CA -1.826 60.164 62.100 -0.183 0.000 0.995 500 T CB 1.497 70.224 68.868 -0.235 0.000 1.072 500 T HN 0.198 nan 8.240 nan 0.000 0.473 501 P HA 0.179 nan 4.420 nan 0.000 0.261 501 P C -1.247 175.798 177.300 -0.424 0.000 1.183 501 P CA -0.075 62.514 63.100 -0.852 0.000 0.761 501 P CB 0.410 31.239 31.700 -1.451 0.000 0.785 502 V N 7.287 127.035 119.914 -0.277 0.000 2.376 502 V HA 0.294 4.414 4.120 -0.000 0.000 0.287 502 V C -2.210 173.786 176.094 -0.164 0.000 1.015 502 V CA -2.186 59.878 62.300 -0.394 0.000 0.834 502 V CB 1.806 32.992 31.823 -1.062 0.000 1.001 502 V HN 0.427 nan 8.190 nan 0.000 0.428 503 P HA 0.209 nan 4.420 nan 0.000 0.267 503 P C -0.854 176.351 177.300 -0.158 0.000 1.205 503 P CA 0.206 63.227 63.100 -0.132 0.000 0.765 503 P CB 0.745 32.429 31.700 -0.026 0.000 0.828 504 V N 5.636 125.412 119.914 -0.230 0.000 2.623 504 V HA 0.402 4.522 4.120 -0.000 0.000 0.304 504 V C -0.248 175.643 176.094 -0.339 0.000 1.054 504 V CA -0.695 61.432 62.300 -0.289 0.000 0.882 504 V CB 2.079 33.666 31.823 -0.395 0.000 1.002 504 V HN 0.408 nan 8.190 nan 0.000 0.424 505 R N 3.198 123.530 120.500 -0.280 0.000 2.387 505 R HA 0.476 4.816 4.340 -0.000 0.000 0.314 505 R C -1.097 175.097 176.300 -0.176 0.000 0.958 505 R CA -0.358 55.662 56.100 -0.134 0.000 0.846 505 R CB 1.374 31.657 30.300 -0.028 0.000 1.147 505 R HN 0.640 nan 8.270 nan 0.000 0.447 506 W N 0.442 121.764 121.300 0.036 0.000 2.225 506 W HA 0.179 4.839 4.660 -0.000 0.000 0.377 506 W C 1.856 178.398 176.519 0.038 0.000 1.418 506 W CA -0.479 56.893 57.345 0.046 0.000 1.562 506 W CB 0.042 29.529 29.460 0.045 0.000 1.297 506 W HN 0.619 nan 8.180 nan 0.000 0.686 507 S N 0.141 116.034 115.700 0.321 0.000 2.359 507 S HA -0.275 4.195 4.470 -0.000 0.000 0.224 507 S C 1.070 175.757 174.600 0.146 0.000 1.035 507 S CA 1.726 60.035 58.200 0.182 0.000 1.018 507 S CB -0.991 62.302 63.200 0.155 0.000 0.876 507 S HN 0.638 nan 8.310 nan 0.000 0.448 508 D N 2.019 122.508 120.400 0.149 0.000 2.389 508 D HA -0.084 4.556 4.640 -0.000 0.000 0.250 508 D C 0.228 176.588 176.300 0.101 0.000 1.136 508 D CA 0.411 54.467 54.000 0.094 0.000 0.945 508 D CB -0.974 39.856 40.800 0.050 0.000 0.890 508 D HN 0.462 nan 8.370 nan 0.000 0.525 509 N N 0.126 118.902 118.700 0.127 0.000 2.815 509 N HA -0.174 4.566 4.740 -0.000 0.000 0.247 509 N C 0.295 175.877 175.510 0.120 0.000 1.030 509 N CA 1.523 54.637 53.050 0.108 0.000 0.881 509 N CB -1.576 36.954 38.487 0.072 0.000 1.134 509 N HN 0.631 nan 8.380 nan 0.000 0.582 510 T N -2.628 112.022 114.554 0.161 0.000 2.788 510 T HA 0.598 4.948 4.350 -0.000 0.000 0.280 510 T C 0.514 175.363 174.700 0.249 0.000 0.984 510 T CA -0.270 61.927 62.100 0.162 0.000 0.972 510 T CB 2.144 71.082 68.868 0.117 0.000 1.039 510 T HN 0.038 nan 8.240 nan 0.000 0.530 511 S N -0.065 115.753 115.700 0.197 0.000 2.634 511 S HA 0.880 5.350 4.470 -0.000 0.000 0.296 511 S C -0.736 173.974 174.600 0.184 0.000 1.104 511 S CA -0.667 57.630 58.200 0.161 0.000 0.920 511 S CB 1.729 64.951 63.200 0.037 0.000 1.111 511 S HN 1.297 nan 8.310 nan 0.000 0.493 512 S N 0.508 116.255 115.700 0.079 0.000 2.655 512 S HA 0.646 5.116 4.470 -0.000 0.000 0.266 512 S C -2.053 172.439 174.600 -0.180 0.000 1.149 512 S CA -0.936 57.333 58.200 0.115 0.000 0.818 512 S CB 0.772 64.220 63.200 0.414 0.000 1.130 512 S HN 0.731 nan 8.310 nan 0.000 0.476 513 H N -0.478 118.722 119.070 0.216 0.000 2.717 513 H HA 0.751 5.307 4.556 -0.000 0.000 0.366 513 H C -0.695 174.741 175.328 0.181 0.000 1.132 513 H CA -0.576 55.576 56.048 0.173 0.000 1.180 513 H CB 1.745 31.666 29.762 0.265 0.000 1.678 513 H HN 0.592 nan 8.280 nan 0.000 0.537 514 M N 1.127 120.835 119.600 0.180 0.000 2.664 514 M HA 0.592 5.072 4.480 -0.000 0.000 0.314 514 M C -0.231 176.129 176.300 0.100 0.000 1.200 514 M CA -1.291 54.103 55.300 0.157 0.000 0.916 514 M CB 2.181 34.908 32.600 0.212 0.000 1.717 514 M HN 0.702 nan 8.290 nan 0.000 0.470 515 A N 1.175 124.058 122.820 0.105 0.000 2.492 515 A HA 0.568 4.888 4.320 -0.000 0.000 0.254 515 A C 0.301 178.042 177.584 0.262 0.000 1.091 515 A CA 0.033 52.139 52.037 0.114 0.000 0.768 515 A CB -0.467 18.344 19.000 -0.315 0.000 1.028 515 A HN 0.913 nan 8.150 nan 0.000 0.498 516 G N 0.917 109.869 108.800 0.252 0.000 2.537 516 G HA2 0.699 4.659 3.960 -0.000 0.000 0.323 516 G HA3 0.699 4.659 3.960 -0.000 0.000 0.323 516 G C -0.342 174.819 174.900 0.436 0.000 1.207 516 G CA -0.704 44.486 45.100 0.151 0.000 0.976 516 G HN 1.042 nan 8.290 nan 0.000 0.487 517 R N -0.643 120.108 120.500 0.418 0.000 2.780 517 R HA 0.197 4.537 4.340 -0.000 0.000 0.280 517 R C -1.866 174.515 176.300 0.136 0.000 1.016 517 R CA -0.744 55.470 56.100 0.189 0.000 0.854 517 R CB 1.027 31.417 30.300 0.150 0.000 1.293 517 R HN 0.485 nan 8.270 nan 0.000 0.483 518 D N 0.975 121.374 120.400 -0.002 0.000 2.425 518 D HA 0.092 4.732 4.640 -0.000 0.000 0.247 518 D C 0.563 176.805 176.300 -0.097 0.000 1.147 518 D CA 0.491 54.465 54.000 -0.043 0.000 0.879 518 D CB 1.748 42.498 40.800 -0.083 0.000 1.179 518 D HN 0.425 nan 8.370 nan 0.000 0.456 519 T N 2.076 116.555 114.554 -0.125 0.000 2.684 519 T HA -0.213 4.137 4.350 -0.000 0.000 0.267 519 T C 1.847 176.409 174.700 -0.229 0.000 1.036 519 T CA 1.736 63.706 62.100 -0.217 0.000 1.148 519 T CB -0.114 68.583 68.868 -0.285 0.000 0.863 519 T HN 0.549 nan 8.240 nan 0.000 0.436 520 A N 0.794 123.473 122.820 -0.235 0.000 1.958 520 A HA -0.122 4.198 4.320 -0.000 0.000 0.221 520 A C 2.505 179.995 177.584 -0.157 0.000 1.178 520 A CA 1.786 53.697 52.037 -0.209 0.000 0.642 520 A CB -0.940 17.948 19.000 -0.187 0.000 0.816 520 A HN 0.419 nan 8.150 nan 0.000 0.453 521 V N -0.199 119.629 119.914 -0.142 0.000 2.951 521 V HA -0.131 3.989 4.120 -0.000 0.000 0.255 521 V C 2.242 178.283 176.094 -0.089 0.000 1.088 521 V CA 1.396 63.626 62.300 -0.117 0.000 1.109 521 V CB -0.607 31.146 31.823 -0.117 0.000 0.724 521 V HN 0.567 nan 8.190 nan 0.000 0.471 522 I N -0.235 120.258 120.570 -0.129 0.000 2.193 522 I HA -0.170 4.000 4.170 -0.000 0.000 0.240 522 I C 2.349 178.457 176.117 -0.016 0.000 1.084 522 I CA 1.401 62.657 61.300 -0.073 0.000 1.365 522 I CB -0.471 37.345 38.000 -0.308 0.000 1.064 522 I HN 0.192 nan 8.210 nan 0.000 0.410 523 L N 0.401 121.554 121.223 -0.117 0.000 2.021 523 L HA -0.257 4.083 4.340 -0.000 0.000 0.215 523 L C 2.774 179.573 176.870 -0.119 0.000 1.074 523 L CA 1.435 56.190 54.840 -0.141 0.000 0.760 523 L CB -0.887 41.081 42.059 -0.153 0.000 0.889 523 L HN 0.239 nan 8.230 nan 0.000 0.433 524 S N -0.069 115.579 115.700 -0.088 0.000 2.359 524 S HA -0.221 4.248 4.470 -0.000 0.000 0.223 524 S C 1.896 176.489 174.600 -0.012 0.000 1.039 524 S CA 1.580 59.746 58.200 -0.056 0.000 1.042 524 S CB -0.216 62.940 63.200 -0.074 0.000 0.915 524 S HN 0.393 nan 8.310 nan 0.000 0.439 525 K N 0.397 120.820 120.400 0.037 0.000 2.365 525 K HA 0.123 4.443 4.320 -0.000 0.000 0.199 525 K C 1.915 178.537 176.600 0.036 0.000 1.045 525 K CA 0.621 56.987 56.287 0.131 0.000 0.962 525 K CB -0.104 32.572 32.500 0.295 0.000 0.759 525 K HN 0.357 nan 8.250 nan 0.000 0.469 526 M N -0.681 118.794 119.600 -0.210 0.000 2.509 526 M HA 0.078 4.558 4.480 -0.000 0.000 0.250 526 M C 1.360 177.492 176.300 -0.280 0.000 1.132 526 M CA 0.436 55.377 55.300 -0.599 0.000 1.080 526 M CB 0.489 32.562 32.600 -0.879 0.000 1.408 526 M HN 0.104 nan 8.290 nan 0.000 0.484 527 A N -0.908 121.841 122.820 -0.118 0.000 2.138 527 A HA 0.093 4.413 4.320 -0.000 0.000 0.203 527 A C 1.824 179.520 177.584 0.186 0.000 1.286 527 A CA 0.728 52.756 52.037 -0.016 0.000 0.929 527 A CB -0.475 18.444 19.000 -0.136 0.000 0.975 527 A HN 0.496 nan 8.150 nan 0.000 0.480 528 T N -1.923 112.725 114.554 0.156 0.000 3.055 528 T HA 0.090 4.440 4.350 -0.000 0.000 0.265 528 T C 1.066 175.833 174.700 0.110 0.000 1.111 528 T CA 0.375 62.578 62.100 0.172 0.000 1.118 528 T CB -0.370 68.556 68.868 0.097 0.000 0.909 528 T HN 0.281 nan 8.240 nan 0.000 0.501 529 R N 0.972 121.537 120.500 0.107 0.000 2.756 529 R HA 0.503 4.843 4.340 -0.000 0.000 0.264 529 R C -0.731 175.663 176.300 0.157 0.000 1.026 529 R CA 0.163 56.347 56.100 0.141 0.000 1.121 529 R CB -0.090 30.310 30.300 0.168 0.000 0.999 529 R HN 0.475 nan 8.270 nan 0.000 0.449 530 L N 1.290 122.596 121.223 0.139 0.000 2.479 530 L HA 0.266 4.605 4.340 -0.000 0.000 0.255 530 L C 0.677 177.505 176.870 -0.071 0.000 1.026 530 L CA -0.853 54.016 54.840 0.047 0.000 0.842 530 L CB 1.777 43.837 42.059 0.001 0.000 1.444 530 L HN 0.728 nan 8.230 nan 0.000 0.409 531 D N 0.128 120.336 120.400 -0.319 0.000 2.081 531 D HA -0.121 4.519 4.640 -0.000 0.000 0.194 531 D C 0.378 176.533 176.300 -0.243 0.000 0.986 531 D CA 1.277 54.933 54.000 -0.573 0.000 0.837 531 D CB 0.434 40.875 40.800 -0.599 0.000 0.985 531 D HN 0.305 nan 8.370 nan 0.000 0.448 532 S N 0.136 115.730 115.700 -0.177 0.000 2.422 532 S HA 0.328 4.798 4.470 -0.000 0.000 0.308 532 S C -0.246 174.311 174.600 -0.072 0.000 1.097 532 S CA -0.660 57.470 58.200 -0.117 0.000 1.099 532 S CB 1.185 64.298 63.200 -0.145 0.000 0.976 532 S HN 0.180 nan 8.310 nan 0.000 0.471 537 G N 1.247 109.996 108.800 -0.085 0.000 2.301 537 G HA2 0.195 4.155 3.960 -0.000 0.000 0.290 537 G HA3 0.195 4.155 3.960 -0.000 0.000 0.290 537 G C -0.530 174.422 174.900 0.086 0.000 1.669 537 G CA -0.214 44.850 45.100 -0.059 0.000 0.945 537 G HN 0.429 nan 8.290 nan 0.000 0.710 538 T N -1.794 112.851 114.554 0.152 0.000 2.898 538 T HA 0.692 5.042 4.350 -0.000 0.000 0.283 538 T C 1.669 176.469 174.700 0.166 0.000 1.059 538 T CA 0.766 62.947 62.100 0.136 0.000 0.958 538 T CB 0.800 69.730 68.868 0.103 0.000 1.594 538 T HN 0.801 nan 8.240 nan 0.000 0.598 539 T N -0.165 114.462 114.554 0.122 0.000 3.035 539 T HA 0.261 4.611 4.350 -0.000 0.000 0.259 539 T C 2.262 177.017 174.700 0.092 0.000 1.078 539 T CA 0.463 62.627 62.100 0.107 0.000 1.132 539 T CB -0.579 68.340 68.868 0.085 0.000 0.900 539 T HN 0.693 nan 8.240 nan 0.000 0.480 540 A N 0.538 123.408 122.820 0.085 0.000 2.014 540 A HA 0.072 4.392 4.320 -0.000 0.000 0.218 540 A C 2.021 179.644 177.584 0.065 0.000 1.163 540 A CA 0.845 52.909 52.037 0.045 0.000 0.652 540 A CB -0.750 18.257 19.000 0.013 0.000 0.808 540 A HN 0.532 nan 8.150 nan 0.000 0.449 541 Y N 0.748 121.056 120.300 0.015 0.000 2.138 541 Y HA -0.089 4.461 4.550 -0.000 0.000 0.286 541 Y C 2.203 178.143 175.900 0.067 0.000 1.115 541 Y CA 1.898 60.020 58.100 0.037 0.000 1.105 541 Y CB -0.462 38.041 38.460 0.072 0.000 1.004 541 Y HN 0.410 nan 8.280 nan 0.000 0.494 542 E N 0.371 120.611 120.200 0.066 0.000 2.147 542 E HA -0.300 4.050 4.350 -0.000 0.000 0.199 542 E C 2.091 178.661 176.600 -0.051 0.000 1.005 542 E CA 1.756 58.138 56.400 -0.031 0.000 0.810 542 E CB -0.223 29.525 29.700 0.079 0.000 0.736 542 E HN 0.490 nan 8.360 nan 0.000 0.460 543 K N 0.051 120.459 120.400 0.013 0.000 2.148 543 K HA -0.057 4.263 4.320 -0.000 0.000 0.204 543 K C 2.060 178.748 176.600 0.147 0.000 1.050 543 K CA 0.877 57.216 56.287 0.086 0.000 0.942 543 K CB 0.010 32.572 32.500 0.104 0.000 0.724 543 K HN 0.058 nan 8.250 nan 0.000 0.446 544 A N 0.509 123.346 122.820 0.028 0.000 2.016 544 A HA -0.051 4.269 4.320 -0.000 0.000 0.217 544 A C 2.154 179.828 177.584 0.150 0.000 1.162 544 A CA 0.851 52.958 52.037 0.116 0.000 0.662 544 A CB -0.238 18.763 19.000 0.003 0.000 0.812 544 A HN 0.043 nan 8.150 nan 0.000 0.450 545 V N 0.017 119.873 119.914 -0.096 0.000 2.229 545 V HA -0.229 3.891 4.120 -0.000 0.000 0.243 545 V C 3.073 179.237 176.094 0.117 0.000 1.042 545 V CA 1.923 64.173 62.300 -0.082 0.000 1.000 545 V CB -1.420 30.229 31.823 -0.289 0.000 0.637 545 V HN 0.565 nan 8.190 nan 0.000 0.446 546 A N -0.336 122.522 122.820 0.064 0.000 1.958 546 A HA -0.302 4.018 4.320 -0.000 0.000 0.221 546 A C 2.123 179.847 177.584 0.233 0.000 1.178 546 A CA 2.454 54.553 52.037 0.104 0.000 0.642 546 A CB -0.799 18.245 19.000 0.073 0.000 0.816 546 A HN 0.559 nan 8.150 nan 0.000 0.453 547 F N 1.266 121.320 119.950 0.173 0.000 2.060 547 F HA -0.131 4.396 4.527 -0.000 0.000 0.295 547 F C 2.595 178.550 175.800 0.259 0.000 1.120 547 F CA 1.899 60.034 58.000 0.226 0.000 1.205 547 F CB -0.727 38.502 39.000 0.381 0.000 0.986 547 F HN 0.195 nan 8.300 nan 0.000 0.470 548 S N 0.347 116.151 115.700 0.172 0.000 2.374 548 S HA -0.226 4.244 4.470 -0.000 0.000 0.227 548 S C 1.903 176.553 174.600 0.084 0.000 1.037 548 S CA 1.681 59.957 58.200 0.128 0.000 1.024 548 S CB -0.885 62.472 63.200 0.262 0.000 0.861 548 S HN 0.373 nan 8.310 nan 0.000 0.456 549 F N 1.306 121.271 119.950 0.024 0.000 2.365 549 F HA 0.052 4.578 4.527 -0.000 0.000 0.300 549 F C 1.961 177.784 175.800 0.039 0.000 1.090 549 F CA 0.312 58.375 58.000 0.105 0.000 1.408 549 F CB -0.360 38.724 39.000 0.141 0.000 1.060 549 F HN 0.160 nan 8.300 nan 0.000 0.534 550 L N -0.491 120.786 121.223 0.090 0.000 2.027 550 L HA -0.195 4.145 4.340 -0.000 0.000 0.206 550 L C 2.014 178.876 176.870 -0.013 0.000 1.074 550 L CA 1.300 56.139 54.840 -0.003 0.000 0.745 550 L CB -0.395 41.629 42.059 -0.058 0.000 0.898 550 L HN 0.104 nan 8.230 nan 0.000 0.433 551 L N -0.769 120.359 121.223 -0.157 0.000 2.549 551 L HA -0.172 4.168 4.340 -0.000 0.000 0.229 551 L C 2.056 178.921 176.870 -0.008 0.000 1.158 551 L CA 0.412 55.176 54.840 -0.127 0.000 0.842 551 L CB -0.278 41.559 42.059 -0.371 0.000 0.952 551 L HN 0.392 nan 8.230 nan 0.000 0.452 552 M N -2.102 117.404 119.600 -0.157 0.000 2.538 552 M HA 0.114 4.594 4.480 -0.000 0.000 0.259 552 M C 0.382 176.290 176.300 -0.653 0.000 1.217 552 M CA 0.885 55.883 55.300 -0.504 0.000 1.131 552 M CB 0.265 32.252 32.600 -1.022 0.000 1.382 552 M HN 0.117 nan 8.290 nan 0.000 0.520 553 Y N -0.049 120.247 120.300 -0.006 0.000 2.685 553 Y HA 0.189 4.739 4.550 -0.000 0.000 0.257 553 Y C 1.720 177.339 175.900 -0.469 0.000 1.053 553 Y CA -0.329 57.561 58.100 -0.350 0.000 1.106 553 Y CB -0.150 38.073 38.460 -0.396 0.000 1.193 553 Y HN 0.172 nan 8.280 nan 0.000 0.602 554 S N 0.015 115.694 115.700 -0.035 0.000 2.419 554 S HA -0.193 4.277 4.470 -0.000 0.000 0.233 554 S C 1.661 176.227 174.600 -0.056 0.000 1.016 554 S CA 1.154 59.337 58.200 -0.028 0.000 0.974 554 S CB -0.709 62.555 63.200 0.107 0.000 0.786 554 S HN 0.782 nan 8.310 nan 0.000 0.492 555 W N 2.078 123.421 121.300 0.072 0.000 2.468 555 W HA 0.123 4.783 4.660 -0.000 0.000 0.262 555 W C 0.291 176.832 176.519 0.038 0.000 1.241 555 W CA 0.304 57.660 57.345 0.019 0.000 1.232 555 W CB -1.073 28.407 29.460 0.033 0.000 1.124 555 W HN 0.335 nan 8.180 nan 0.000 0.597 556 N N 2.374 120.680 118.700 -0.656 0.000 2.500 556 N HA 0.199 4.939 4.740 -0.000 0.000 0.236 556 N C -1.850 173.512 175.510 -0.246 0.000 1.022 556 N CA -1.650 51.038 53.050 -0.602 0.000 0.935 556 N CB 1.408 39.259 38.487 -1.060 0.000 1.147 556 N HN -0.373 nan 8.380 nan 0.000 0.512 557 P HA -0.276 nan 4.420 nan 0.000 0.217 557 P C 1.441 178.716 177.300 -0.042 0.000 1.162 557 P CA 1.019 64.097 63.100 -0.037 0.000 0.901 557 P CB 0.263 31.976 31.700 0.021 0.000 0.793 558 L N -0.609 120.602 121.223 -0.020 0.000 1.955 558 L HA -0.182 4.158 4.340 -0.000 0.000 0.213 558 L C 2.229 179.066 176.870 -0.055 0.000 1.072 558 L CA 2.018 56.859 54.840 0.003 0.000 0.755 558 L CB -0.957 41.142 42.059 0.067 0.000 0.888 558 L HN -0.134 nan 8.230 nan 0.000 0.432 559 V N 0.225 120.071 119.914 -0.113 0.000 2.282 559 V HA -0.371 3.748 4.120 -0.000 0.000 0.249 559 V C 2.732 178.782 176.094 -0.075 0.000 1.057 559 V CA 2.346 64.582 62.300 -0.108 0.000 1.032 559 V CB -0.853 30.875 31.823 -0.158 0.000 0.645 559 V HN 0.538 nan 8.190 nan 0.000 0.447 560 R N -0.016 120.423 120.500 -0.101 0.000 2.113 560 R HA -0.233 4.107 4.340 -0.000 0.000 0.244 560 R C 2.505 178.761 176.300 -0.073 0.000 1.142 560 R CA 2.156 58.204 56.100 -0.086 0.000 0.953 560 R CB -0.236 30.001 30.300 -0.105 0.000 0.860 560 R HN 0.447 nan 8.270 nan 0.000 0.438 561 R N -0.142 120.318 120.500 -0.066 0.000 2.115 561 R HA -0.010 4.330 4.340 -0.000 0.000 0.226 561 R C 2.306 178.569 176.300 -0.061 0.000 1.100 561 R CA 1.370 57.433 56.100 -0.062 0.000 0.980 561 R CB -0.160 30.110 30.300 -0.051 0.000 0.875 561 R HN 0.336 nan 8.270 nan 0.000 0.445 562 I N -0.098 120.438 120.570 -0.057 0.000 2.252 562 I HA -0.302 3.868 4.170 -0.000 0.000 0.245 562 I C 2.176 178.260 176.117 -0.055 0.000 1.102 562 I CA 0.881 62.145 61.300 -0.061 0.000 1.385 562 I CB -0.342 37.616 38.000 -0.069 0.000 1.064 562 I HN 0.236 nan 8.210 nan 0.000 0.414 563 C N 0.805 120.082 119.300 -0.039 0.000 2.429 563 C HA -0.130 4.330 4.460 -0.000 0.000 0.277 563 C C 2.738 177.720 174.990 -0.014 0.000 1.262 563 C CA 0.481 59.494 59.018 -0.008 0.000 1.733 563 C CB -1.109 26.649 27.740 0.030 0.000 2.010 563 C HN 0.444 nan 8.230 nan 0.000 0.483 564 L N 0.456 121.651 121.223 -0.046 0.000 1.976 564 L HA -0.163 4.177 4.340 -0.000 0.000 0.209 564 L C 2.584 179.413 176.870 -0.068 0.000 1.071 564 L CA 1.544 56.342 54.840 -0.071 0.000 0.746 564 L CB -0.780 41.219 42.059 -0.099 0.000 0.890 564 L HN 0.333 nan 8.230 nan 0.000 0.432 565 L N -0.793 120.386 121.223 -0.074 0.000 2.189 565 L HA -0.235 4.105 4.340 -0.000 0.000 0.214 565 L C 2.373 179.204 176.870 -0.064 0.000 1.097 565 L CA 0.778 55.569 54.840 -0.082 0.000 0.764 565 L CB -0.590 41.418 42.059 -0.084 0.000 0.900 565 L HN 0.120 nan 8.230 nan 0.000 0.436 566 V N -0.469 119.419 119.914 -0.043 0.000 2.407 566 V HA -0.191 3.929 4.120 -0.000 0.000 0.245 566 V C 2.264 178.363 176.094 0.007 0.000 1.041 566 V CA 1.224 63.511 62.300 -0.020 0.000 1.040 566 V CB -0.157 31.659 31.823 -0.011 0.000 0.671 566 V HN 0.311 nan 8.190 nan 0.000 0.455 567 L N -0.055 121.178 121.223 0.016 0.000 2.131 567 L HA -0.132 4.208 4.340 -0.000 0.000 0.210 567 L C 2.345 179.223 176.870 0.013 0.000 1.092 567 L CA 1.334 56.196 54.840 0.037 0.000 0.759 567 L CB -0.542 41.523 42.059 0.011 0.000 0.903 567 L HN 0.252 nan 8.230 nan 0.000 0.435 568 S N -0.808 114.876 115.700 -0.026 0.000 2.595 568 S HA -0.055 4.415 4.470 -0.000 0.000 0.235 568 S C 0.600 175.186 174.600 -0.023 0.000 0.974 568 S CA 0.574 58.754 58.200 -0.034 0.000 0.942 568 S CB -0.325 62.813 63.200 -0.104 0.000 0.766 568 S HN 0.403 nan 8.310 nan 0.000 0.536 569 Q N 0.627 120.426 119.800 -0.002 0.000 2.271 569 Q HA 0.326 4.666 4.340 -0.000 0.000 0.258 569 Q C -0.444 175.581 176.000 0.041 0.000 0.936 569 Q CA -0.341 55.466 55.803 0.006 0.000 0.909 569 Q CB 0.822 29.558 28.738 -0.002 0.000 1.253 569 Q HN 0.213 nan 8.270 nan 0.000 0.440 570 Q N 0.713 120.540 119.800 0.045 0.000 2.443 570 Q HA -0.170 4.170 4.340 -0.000 0.000 0.337 570 Q C -2.028 174.018 176.000 0.077 0.000 1.401 570 Q CA -0.211 55.627 55.803 0.059 0.000 0.943 570 Q CB -1.067 27.702 28.738 0.052 0.000 1.177 570 Q HN 0.497 nan 8.270 nan 0.000 0.394 571 P HA -0.143 nan 4.420 nan 0.000 0.288 571 P C -0.110 177.249 177.300 0.098 0.000 1.448 571 P CA 1.006 64.172 63.100 0.110 0.000 0.764 571 P CB 0.112 31.893 31.700 0.134 0.000 1.472 572 E N -1.711 118.537 120.200 0.080 0.000 2.307 572 E HA 0.003 4.353 4.350 -0.000 0.000 0.192 572 E C 0.603 177.236 176.600 0.055 0.000 0.967 572 E CA 0.129 56.568 56.400 0.065 0.000 1.042 572 E CB -0.821 28.912 29.700 0.054 0.000 1.126 572 E HN 0.081 nan 8.360 nan 0.000 0.484 573 T N 1.868 116.450 114.554 0.048 0.000 2.822 573 T HA -0.010 4.340 4.350 -0.000 0.000 0.288 573 T C -0.309 174.404 174.700 0.022 0.000 0.991 573 T CA -0.424 61.694 62.100 0.030 0.000 1.176 573 T CB -0.009 68.879 68.868 0.032 0.000 0.951 573 T HN -0.136 nan 8.240 nan 0.000 0.526 574 D N 5.579 125.974 120.400 -0.009 0.000 2.302 574 D HA 0.363 5.003 4.640 -0.000 0.000 0.248 574 D C -1.859 174.360 176.300 -0.135 0.000 1.094 574 D CA -1.622 52.344 54.000 -0.056 0.000 0.897 574 D CB 0.438 41.205 40.800 -0.055 0.000 1.200 574 D HN 0.398 nan 8.370 nan 0.000 0.429 575 P HA -0.061 nan 4.420 nan 0.000 0.271 575 P C 0.079 177.234 177.300 -0.242 0.000 1.228 575 P CA 0.017 62.951 63.100 -0.276 0.000 0.797 575 P CB 0.464 31.828 31.700 -0.560 0.000 0.914 576 S N -0.054 115.545 115.700 -0.170 0.000 2.655 576 S HA 0.200 4.669 4.470 -0.000 0.000 0.265 576 S C 0.646 175.068 174.600 -0.297 0.000 1.240 576 S CA -0.193 57.888 58.200 -0.200 0.000 0.986 576 S CB 0.174 63.382 63.200 0.013 0.000 0.985 576 S HN 0.323 nan 8.310 nan 0.000 0.562 577 K N -0.368 119.781 120.400 -0.420 0.000 2.438 577 K HA 0.178 4.498 4.320 -0.000 0.000 0.206 577 K C 0.973 177.595 176.600 0.038 0.000 1.081 577 K CA -0.214 55.885 56.287 -0.314 0.000 1.053 577 K CB 0.107 32.313 32.500 -0.491 0.000 0.908 577 K HN 0.561 nan 8.250 nan 0.000 0.556 578 H N 0.902 120.092 119.070 0.201 0.000 2.436 578 H HA 0.120 4.676 4.556 -0.000 0.000 0.294 578 H C 1.251 176.805 175.328 0.377 0.000 1.048 578 H CA 0.551 56.767 56.048 0.280 0.000 1.353 578 H CB -0.253 29.648 29.762 0.232 0.000 1.414 578 H HN 0.165 nan 8.280 nan 0.000 0.536 579 A N 0.904 123.985 122.820 0.435 0.000 2.307 579 A HA 0.037 4.357 4.320 -0.000 0.000 0.271 579 A C 1.740 179.315 177.584 -0.014 0.000 1.188 579 A CA 0.661 52.782 52.037 0.140 0.000 0.810 579 A CB -0.120 18.823 19.000 -0.096 0.000 1.123 579 A HN 0.362 nan 8.150 nan 0.000 0.509 580 T N -1.308 113.088 114.554 -0.263 0.000 2.720 580 T HA -0.017 4.333 4.350 -0.000 0.000 0.268 580 T C 0.190 174.795 174.700 -0.159 0.000 1.037 580 T CA 1.796 63.718 62.100 -0.297 0.000 1.144 580 T CB -0.399 68.254 68.868 -0.359 0.000 0.864 580 T HN 0.500 nan 8.240 nan 0.000 0.444 581 Y N -0.399 120.014 120.300 0.188 0.000 2.597 581 Y HA 0.520 5.070 4.550 -0.000 0.000 0.340 581 Y C -1.150 175.001 175.900 0.418 0.000 1.097 581 Y CA -2.059 56.213 58.100 0.286 0.000 1.037 581 Y CB 2.064 40.696 38.460 0.287 0.000 1.305 581 Y HN 0.195 nan 8.280 nan 0.000 0.463 582 Y N -0.029 120.539 120.300 0.447 0.000 2.609 582 Y HA 0.680 5.230 4.550 -0.000 0.000 0.336 582 Y C -2.063 173.802 175.900 -0.059 0.000 1.129 582 Y CA -1.983 56.160 58.100 0.071 0.000 1.040 582 Y CB 0.979 39.403 38.460 -0.061 0.000 1.310 582 Y HN 0.478 nan 8.280 nan 0.000 0.460 583 Y N 0.409 120.573 120.300 -0.227 0.000 2.446 583 Y HA 0.724 5.274 4.550 -0.000 0.000 0.345 583 Y C -0.995 174.891 175.900 -0.024 0.000 0.984 583 Y CA -1.974 55.921 58.100 -0.342 0.000 1.058 583 Y CB 1.933 39.894 38.460 -0.831 0.000 1.220 583 Y HN 0.775 nan 8.280 nan 0.000 0.455 584 K N 2.998 123.533 120.400 0.227 0.000 2.367 584 K HA 0.603 4.923 4.320 -0.000 0.000 0.263 584 K C 0.240 176.988 176.600 0.247 0.000 1.000 584 K CA 0.317 56.762 56.287 0.264 0.000 0.891 584 K CB 0.499 33.178 32.500 0.299 0.000 1.117 584 K HN 1.197 nan 8.250 nan 0.000 0.443 585 G N 3.131 112.061 108.800 0.215 0.000 2.545 585 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.211 585 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.211 585 G C -1.307 173.637 174.900 0.073 0.000 1.167 585 G CA -0.243 44.922 45.100 0.108 0.000 1.151 585 G HN 0.635 nan 8.290 nan 0.000 0.581 586 D N 1.798 122.164 120.400 -0.056 0.000 2.232 586 D HA 0.583 5.223 4.640 -0.000 0.000 0.242 586 D C -0.924 175.195 176.300 -0.301 0.000 1.093 586 D CA -1.854 52.080 54.000 -0.110 0.000 0.845 586 D CB 1.725 42.510 40.800 -0.025 0.000 1.124 586 D HN -0.018 nan 8.370 nan 0.000 0.467 587 P HA -0.171 nan 4.420 nan 0.000 0.214 587 P C 1.554 178.714 177.300 -0.234 0.000 1.169 587 P CA 1.048 63.564 63.100 -0.974 0.000 0.908 587 P CB 0.177 31.311 31.700 -0.942 0.000 0.791 588 I N -1.273 119.214 120.570 -0.138 0.000 2.567 588 I HA -0.096 4.074 4.170 -0.000 0.000 0.257 588 I C 2.330 178.488 176.117 0.068 0.000 1.184 588 I CA 1.823 63.118 61.300 -0.009 0.000 1.451 588 I CB -2.303 35.686 38.000 -0.017 0.000 1.089 588 I HN 0.024 nan 8.210 nan 0.000 0.441 589 G N 0.988 109.783 108.800 -0.009 0.000 2.394 589 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.215 589 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.215 589 G C 1.854 176.708 174.900 -0.076 0.000 1.165 589 G CA 0.832 45.895 45.100 -0.062 0.000 0.784 589 G HN 0.479 nan 8.290 nan 0.000 0.535 590 A N -0.165 122.622 122.820 -0.056 0.000 1.969 590 A HA 0.024 4.344 4.320 -0.000 0.000 0.218 590 A C 2.109 179.751 177.584 0.098 0.000 1.169 590 A CA 1.555 53.604 52.037 0.019 0.000 0.635 590 A CB -0.603 18.453 19.000 0.093 0.000 0.810 590 A HN 0.470 nan 8.150 nan 0.000 0.445 591 Y N 0.744 121.066 120.300 0.036 0.000 2.070 591 Y HA -0.263 4.287 4.550 -0.000 0.000 0.280 591 Y C 2.419 178.255 175.900 -0.107 0.000 1.148 591 Y CA 2.508 60.578 58.100 -0.051 0.000 1.125 591 Y CB -0.163 38.286 38.460 -0.018 0.000 0.975 591 Y HN 0.178 nan 8.280 nan 0.000 0.492 592 K N 0.784 121.245 120.400 0.101 0.000 2.044 592 K HA -0.288 4.032 4.320 -0.000 0.000 0.210 592 K C 1.834 178.352 176.600 -0.136 0.000 1.049 592 K CA 2.142 58.414 56.287 -0.026 0.000 0.927 592 K CB -0.978 31.538 32.500 0.027 0.000 0.713 592 K HN 0.541 nan 8.250 nan 0.000 0.443 593 D N -0.093 120.243 120.400 -0.105 0.000 2.154 593 D HA -0.181 4.459 4.640 -0.000 0.000 0.190 593 D C 1.808 178.028 176.300 -0.134 0.000 1.003 593 D CA 2.727 56.675 54.000 -0.087 0.000 0.849 593 D CB 0.079 40.856 40.800 -0.039 0.000 0.942 593 D HN 0.163 nan 8.370 nan 0.000 0.446 594 V N -2.131 117.631 119.914 -0.254 0.000 2.795 594 V HA 0.084 4.204 4.120 -0.000 0.000 0.243 594 V C 2.364 178.183 176.094 -0.457 0.000 1.069 594 V CA 0.167 62.262 62.300 -0.342 0.000 1.089 594 V CB -0.361 31.150 31.823 -0.520 0.000 0.756 594 V HN 0.099 nan 8.190 nan 0.000 0.471 595 I N 2.324 122.517 120.570 -0.628 0.000 2.208 595 I HA 0.058 4.228 4.170 -0.000 0.000 0.245 595 I C 2.341 178.239 176.117 -0.365 0.000 1.097 595 I CA 2.107 63.034 61.300 -0.621 0.000 1.363 595 I CB -1.668 35.702 38.000 -1.051 0.000 1.051 595 I HN 0.678 nan 8.210 nan 0.000 0.413 596 G N 0.263 108.872 108.800 -0.319 0.000 2.218 596 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.216 596 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.216 596 G C 0.692 175.419 174.900 -0.289 0.000 0.994 596 G CA 0.049 45.001 45.100 -0.246 0.000 0.637 596 G HN 0.361 nan 8.290 nan 0.000 0.505 597 R N -0.745 119.548 120.500 -0.345 0.000 3.080 597 R HA 0.527 4.867 4.340 -0.000 0.000 0.248 597 R C -0.970 175.312 176.300 -0.031 0.000 1.324 597 R CA -0.958 54.943 56.100 -0.332 0.000 1.036 597 R CB 0.574 30.355 30.300 -0.864 0.000 1.360 597 R HN 0.122 nan 8.270 nan 0.000 0.479 598 N N 0.981 119.746 118.700 0.108 0.000 2.314 598 N HA 0.199 4.939 4.740 -0.000 0.000 0.304 598 N C 0.768 176.516 175.510 0.395 0.000 1.073 598 N CA -0.211 52.999 53.050 0.267 0.000 0.822 598 N CB 2.434 41.007 38.487 0.145 0.000 1.280 598 N HN 0.419 nan 8.380 nan 0.000 0.489 599 L N 1.690 123.031 121.223 0.196 0.000 2.081 599 L HA -0.257 4.083 4.340 -0.000 0.000 0.212 599 L C 1.947 178.870 176.870 0.089 0.000 1.080 599 L CA 1.540 56.321 54.840 -0.098 0.000 0.754 599 L CB -0.107 41.675 42.059 -0.461 0.000 0.893 599 L HN 0.559 nan 8.230 nan 0.000 0.433 600 S N -0.558 115.209 115.700 0.112 0.000 2.400 600 S HA -0.230 4.240 4.470 -0.000 0.000 0.232 600 S C 1.522 176.228 174.600 0.176 0.000 1.025 600 S CA 1.496 59.767 58.200 0.120 0.000 0.993 600 S CB -0.372 62.898 63.200 0.116 0.000 0.808 600 S HN 0.554 nan 8.310 nan 0.000 0.478 601 E N 0.671 121.039 120.200 0.281 0.000 2.511 601 E HA 0.089 4.439 4.350 -0.000 0.000 0.196 601 E C 0.060 177.001 176.600 0.568 0.000 1.066 601 E CA -0.127 56.509 56.400 0.393 0.000 0.871 601 E CB 0.009 29.935 29.700 0.376 0.000 0.863 601 E HN 0.219 nan 8.360 nan 0.000 0.520 602 L N 2.189 123.633 121.223 0.367 0.000 2.462 602 L HA 0.043 4.383 4.340 -0.000 0.000 0.283 602 L C 0.927 177.769 176.870 -0.048 0.000 1.166 602 L CA 0.935 55.724 54.840 -0.086 0.000 0.964 602 L CB 0.276 42.266 42.059 -0.116 0.000 1.294 602 L HN -0.032 nan 8.230 nan 0.000 0.449 603 K N 4.296 124.666 120.400 -0.051 0.000 2.029 603 K HA 0.045 4.365 4.320 -0.000 0.000 0.205 603 K C 0.565 177.147 176.600 -0.031 0.000 1.042 603 K CA 0.391 56.676 56.287 -0.004 0.000 0.949 603 K CB 0.542 33.068 32.500 0.044 0.000 0.740 603 K HN 0.558 nan 8.250 nan 0.000 0.442 604 R N 0.163 120.620 120.500 -0.072 0.000 2.725 604 R HA 0.247 4.587 4.340 -0.000 0.000 0.277 604 R C -1.632 174.637 176.300 -0.052 0.000 0.987 604 R CA -0.498 55.583 56.100 -0.031 0.000 0.901 604 R CB 2.285 32.585 30.300 0.001 0.000 1.207 604 R HN -0.040 nan 8.270 nan 0.000 0.463 605 T N 1.255 115.822 114.554 0.022 0.000 2.823 605 T HA 0.340 4.690 4.350 -0.000 0.000 0.279 605 T C 0.002 174.747 174.700 0.074 0.000 0.998 605 T CA -0.519 61.610 62.100 0.049 0.000 0.994 605 T CB 1.678 70.639 68.868 0.155 0.000 0.960 605 T HN 0.746 nan 8.240 nan 0.000 0.448 606 G N 2.265 111.087 108.800 0.036 0.000 2.118 606 G HA2 0.002 3.962 3.960 -0.000 0.000 0.268 606 G HA3 0.002 3.962 3.960 -0.000 0.000 0.268 606 G C 0.782 175.748 174.900 0.111 0.000 1.006 606 G CA -0.068 45.071 45.100 0.064 0.000 1.066 606 G HN 0.726 nan 8.290 nan 0.000 0.388 607 F N 2.568 122.534 119.950 0.027 0.000 2.037 607 F HA -0.294 4.233 4.527 -0.000 0.000 0.296 607 F C 2.374 178.200 175.800 0.043 0.000 1.132 607 F CA 2.584 60.608 58.000 0.039 0.000 1.211 607 F CB 0.066 39.085 39.000 0.032 0.000 0.951 607 F HN 0.486 nan 8.300 nan 0.000 0.503 608 E N 0.176 120.325 120.200 -0.085 0.000 2.160 608 E HA -0.250 4.100 4.350 -0.000 0.000 0.195 608 E C 2.117 178.613 176.600 -0.173 0.000 0.991 608 E CA 1.496 57.776 56.400 -0.201 0.000 0.810 608 E CB -0.453 29.260 29.700 0.022 0.000 0.742 608 E HN 0.336 nan 8.360 nan 0.000 0.466 609 K N 1.105 121.441 120.400 -0.106 0.000 2.025 609 K HA -0.056 4.264 4.320 -0.000 0.000 0.207 609 K C 2.031 178.589 176.600 -0.070 0.000 1.049 609 K CA 0.462 56.684 56.287 -0.108 0.000 0.933 609 K CB -0.570 31.848 32.500 -0.136 0.000 0.714 609 K HN 0.068 nan 8.250 nan 0.000 0.438 610 L N 0.531 121.743 121.223 -0.018 0.000 2.046 610 L HA -0.102 4.238 4.340 -0.000 0.000 0.208 610 L C 2.004 178.863 176.870 -0.018 0.000 1.077 610 L CA 2.276 57.179 54.840 0.105 0.000 0.747 610 L CB -1.376 40.763 42.059 0.133 0.000 0.896 610 L HN 0.282 nan 8.230 nan 0.000 0.432 611 A N 0.384 123.085 122.820 -0.197 0.000 1.851 611 A HA -0.304 4.016 4.320 -0.000 0.000 0.216 611 A C 2.168 179.680 177.584 -0.121 0.000 1.195 611 A CA 2.021 53.905 52.037 -0.255 0.000 0.622 611 A CB -1.030 17.626 19.000 -0.574 0.000 0.831 611 A HN 0.625 nan 8.150 nan 0.000 0.444 612 N N 0.439 119.070 118.700 -0.115 0.000 2.043 612 N HA -0.124 4.616 4.740 -0.000 0.000 0.193 612 N C 1.625 177.106 175.510 -0.049 0.000 1.037 612 N CA 1.831 54.838 53.050 -0.072 0.000 0.851 612 N CB -0.440 38.002 38.487 -0.074 0.000 1.027 612 N HN 0.462 nan 8.380 nan 0.000 0.422 613 L N 0.426 121.632 121.223 -0.027 0.000 2.551 613 L HA -0.083 4.257 4.340 -0.000 0.000 0.230 613 L C 0.954 177.804 176.870 -0.033 0.000 1.163 613 L CA 0.569 55.412 54.840 0.005 0.000 0.826 613 L CB -0.299 41.831 42.059 0.118 0.000 0.943 613 L HN 0.130 nan 8.230 nan 0.000 0.452 614 N N -1.279 117.393 118.700 -0.048 0.000 2.184 614 N HA 0.152 4.892 4.740 -0.000 0.000 0.206 614 N C 1.513 176.971 175.510 -0.086 0.000 1.151 614 N CA 0.105 53.091 53.050 -0.106 0.000 0.878 614 N CB 0.402 38.889 38.487 0.002 0.000 1.014 614 N HN 0.195 nan 8.380 nan 0.000 0.512 615 L N -0.814 120.380 121.223 -0.049 0.000 2.109 615 L HA -0.018 4.322 4.340 -0.000 0.000 0.207 615 L C 2.186 179.033 176.870 -0.039 0.000 1.086 615 L CA 0.762 55.594 54.840 -0.012 0.000 0.760 615 L CB -0.419 41.634 42.059 -0.010 0.000 0.910 615 L HN 0.091 nan 8.230 nan 0.000 0.437 616 S N 0.228 115.878 115.700 -0.083 0.000 2.374 616 S HA -0.188 4.282 4.470 -0.000 0.000 0.227 616 S C 2.000 176.520 174.600 -0.133 0.000 1.037 616 S CA 1.365 59.512 58.200 -0.088 0.000 1.024 616 S CB -0.270 62.867 63.200 -0.105 0.000 0.861 616 S HN 0.270 nan 8.310 nan 0.000 0.456 617 L N 0.515 121.561 121.223 -0.295 0.000 2.013 617 L HA -0.095 4.245 4.340 -0.000 0.000 0.212 617 L C 1.950 178.712 176.870 -0.180 0.000 1.073 617 L CA 1.253 55.779 54.840 -0.523 0.000 0.753 617 L CB -0.438 40.745 42.059 -1.461 0.000 0.890 617 L HN 0.212 nan 8.230 nan 0.000 0.432 618 S N -1.759 113.989 115.700 0.080 0.000 2.679 618 S HA 0.056 4.526 4.470 -0.000 0.000 0.233 618 S C 1.300 175.972 174.600 0.120 0.000 0.951 618 S CA 0.151 58.504 58.200 0.256 0.000 0.973 618 S CB 0.271 63.689 63.200 0.363 0.000 0.778 618 S HN 0.359 nan 8.310 nan 0.000 0.477 619 T N 0.923 115.513 114.554 0.061 0.000 3.028 619 T HA 0.241 4.591 4.350 -0.000 0.000 0.250 619 T C 0.878 175.608 174.700 0.050 0.000 0.979 619 T CA 0.125 62.253 62.100 0.047 0.000 1.004 619 T CB 0.110 68.996 68.868 0.031 0.000 1.120 619 T HN 0.151 nan 8.240 nan 0.000 0.482 620 L N 1.218 122.472 121.223 0.052 0.000 2.628 620 L HA 0.459 4.799 4.340 -0.000 0.000 0.229 620 L C 1.375 178.294 176.870 0.081 0.000 1.137 620 L CA 0.166 55.059 54.840 0.089 0.000 0.909 620 L CB -0.594 41.547 42.059 0.138 0.000 1.137 620 L HN 0.369 nan 8.230 nan 0.000 0.470 621 G N 0.094 108.940 108.800 0.076 0.000 2.359 621 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.298 621 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.298 621 G C 0.715 175.678 174.900 0.105 0.000 1.030 621 G CA 0.444 45.604 45.100 0.101 0.000 1.149 621 G HN 0.165 nan 8.290 nan 0.000 0.512 622 V N -0.954 119.004 119.914 0.074 0.000 2.825 622 V HA 0.281 4.401 4.120 -0.000 0.000 0.246 622 V C 1.389 177.578 176.094 0.158 0.000 1.068 622 V CA 1.895 64.222 62.300 0.044 0.000 1.088 622 V CB -0.490 31.271 31.823 -0.102 0.000 0.733 622 V HN 0.922 nan 8.190 nan 0.000 0.468 623 W N 0.130 121.430 121.300 0.000 0.000 3.055 623 W HA 0.742 5.402 4.660 -0.000 0.000 0.340 623 W C -0.403 176.111 176.519 -0.009 0.000 1.180 623 W CA -1.066 56.275 57.345 -0.007 0.000 1.077 623 W CB 0.257 29.711 29.460 -0.011 0.000 1.479 623 W HN -0.042 nan 8.180 nan 0.000 0.593 624 T N -1.695 112.892 114.554 0.056 0.000 2.907 624 T HA 0.316 4.666 4.350 -0.000 0.000 0.292 624 T C 0.813 175.291 174.700 -0.371 0.000 1.043 624 T CA -0.515 61.505 62.100 -0.133 0.000 1.003 624 T CB 2.044 70.858 68.868 -0.089 0.000 1.084 624 T HN 0.710 nan 8.240 nan 0.000 0.483 625 K N 0.669 120.859 120.400 -0.349 0.000 2.442 625 K HA -0.203 4.117 4.320 -0.000 0.000 0.200 625 K C 1.228 177.731 176.600 -0.162 0.000 1.045 625 K CA 1.620 57.701 56.287 -0.343 0.000 0.937 625 K CB -0.556 31.819 32.500 -0.209 0.000 0.757 625 K HN 0.826 nan 8.250 nan 0.000 0.474 626 H N 0.015 118.945 119.070 -0.232 0.000 2.562 626 H HA 0.054 4.610 4.556 -0.000 0.000 0.267 626 H C 1.416 176.647 175.328 -0.161 0.000 0.959 626 H CA 0.498 56.448 56.048 -0.165 0.000 1.204 626 H CB 0.504 30.202 29.762 -0.106 0.000 1.430 626 H HN 0.271 nan 8.280 nan 0.000 0.545 627 T N 0.207 114.720 114.554 -0.069 0.000 2.607 627 T HA -0.230 4.120 4.350 -0.000 0.000 0.267 627 T C 2.250 176.919 174.700 -0.052 0.000 1.049 627 T CA 1.671 63.752 62.100 -0.032 0.000 1.162 627 T CB -0.373 68.536 68.868 0.069 0.000 0.863 627 T HN 0.258 nan 8.240 nan 0.000 0.424 628 S N 0.770 116.373 115.700 -0.162 0.000 2.389 628 S HA -0.216 4.254 4.470 -0.000 0.000 0.229 628 S C 2.038 176.597 174.600 -0.069 0.000 1.048 628 S CA 1.773 59.915 58.200 -0.097 0.000 1.117 628 S CB -0.413 62.681 63.200 -0.176 0.000 1.020 628 S HN 0.489 nan 8.310 nan 0.000 0.430 629 K N 0.772 121.114 120.400 -0.097 0.000 2.001 629 K HA -0.163 4.157 4.320 -0.000 0.000 0.214 629 K C 2.453 178.999 176.600 -0.089 0.000 1.050 629 K CA 1.473 57.702 56.287 -0.097 0.000 0.934 629 K CB -0.165 32.251 32.500 -0.140 0.000 0.718 629 K HN 0.192 nan 8.250 nan 0.000 0.443 630 R N 0.230 120.678 120.500 -0.087 0.000 2.094 630 R HA -0.162 4.177 4.340 -0.000 0.000 0.239 630 R C 2.294 178.560 176.300 -0.058 0.000 1.137 630 R CA 1.654 57.710 56.100 -0.073 0.000 0.943 630 R CB -0.500 29.771 30.300 -0.049 0.000 0.850 630 R HN 0.292 nan 8.270 nan 0.000 0.433 631 I N 0.939 121.485 120.570 -0.040 0.000 2.423 631 I HA -0.248 3.922 4.170 -0.000 0.000 0.254 631 I C 2.240 178.328 176.117 -0.048 0.000 1.151 631 I CA 1.411 62.688 61.300 -0.037 0.000 1.421 631 I CB -0.599 37.394 38.000 -0.013 0.000 1.079 631 I HN 0.242 nan 8.210 nan 0.000 0.431 632 I N -0.181 120.360 120.570 -0.049 0.000 2.333 632 I HA -0.256 3.914 4.170 -0.000 0.000 0.246 632 I C 2.508 178.589 176.117 -0.061 0.000 1.106 632 I CA 0.798 62.067 61.300 -0.050 0.000 1.411 632 I CB -0.206 37.767 38.000 -0.045 0.000 1.082 632 I HN 0.248 nan 8.210 nan 0.000 0.420 633 Q N 0.597 120.355 119.800 -0.069 0.000 2.084 633 Q HA -0.234 4.106 4.340 -0.000 0.000 0.202 633 Q C 1.740 177.691 176.000 -0.081 0.000 0.978 633 Q CA 1.646 57.404 55.803 -0.075 0.000 0.844 633 Q CB -0.070 28.620 28.738 -0.081 0.000 0.898 633 Q HN 0.444 nan 8.270 nan 0.000 0.426 634 D N -0.072 120.280 120.400 -0.080 0.000 2.104 634 D HA -0.172 4.468 4.640 -0.000 0.000 0.194 634 D C 1.889 178.125 176.300 -0.107 0.000 0.994 634 D CA 0.959 54.905 54.000 -0.091 0.000 0.830 634 D CB -0.469 40.282 40.800 -0.083 0.000 0.959 634 D HN 0.249 nan 8.370 nan 0.000 0.452 635 C N -0.129 119.114 119.300 -0.094 0.000 2.432 635 C HA -0.063 4.397 4.460 -0.000 0.000 0.277 635 C C 2.905 177.830 174.990 -0.108 0.000 1.249 635 C CA 0.183 59.141 59.018 -0.101 0.000 1.725 635 C CB -0.779 26.916 27.740 -0.075 0.000 2.028 635 C HN 0.158 nan 8.230 nan 0.000 0.477 636 V N 1.070 120.932 119.914 -0.088 0.000 2.233 636 V HA -0.244 3.876 4.120 -0.000 0.000 0.247 636 V C 2.676 178.701 176.094 -0.115 0.000 1.050 636 V CA 2.318 64.569 62.300 -0.083 0.000 1.010 636 V CB -1.285 30.500 31.823 -0.064 0.000 0.637 636 V HN 0.598 nan 8.190 nan 0.000 0.444 637 A N 0.104 122.855 122.820 -0.115 0.000 1.900 637 A HA -0.345 3.975 4.320 -0.000 0.000 0.225 637 A C 2.078 179.549 177.584 -0.189 0.000 1.414 637 A CA 2.923 54.883 52.037 -0.128 0.000 0.702 637 A CB -0.937 17.989 19.000 -0.123 0.000 0.845 637 A HN 0.552 nan 8.150 nan 0.000 0.478 638 I N -0.884 119.529 120.570 -0.263 0.000 2.069 638 I HA -0.262 3.908 4.170 -0.000 0.000 0.237 638 I C 2.668 178.441 176.117 -0.573 0.000 1.053 638 I CA 1.619 62.630 61.300 -0.482 0.000 1.311 638 I CB -1.046 36.641 38.000 -0.523 0.000 1.030 638 I HN 0.455 nan 8.210 nan 0.000 0.398 639 G N 1.416 110.024 108.800 -0.320 0.000 2.625 639 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.214 639 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.214 639 G C 1.585 176.463 174.900 -0.036 0.000 1.132 639 G CA 0.624 45.705 45.100 -0.031 0.000 0.782 639 G HN 0.550 nan 8.290 nan 0.000 0.538 640 K N 0.650 120.980 120.400 -0.116 0.000 2.026 640 K HA -0.017 4.303 4.320 -0.000 0.000 0.208 640 K C 0.549 177.022 176.600 -0.213 0.000 1.048 640 K CA 0.711 56.898 56.287 -0.165 0.000 0.929 640 K CB -0.215 32.230 32.500 -0.093 0.000 0.713 640 K HN 0.315 nan 8.250 nan 0.000 0.439 641 E N 2.170 122.367 120.200 -0.005 0.000 2.373 641 E HA 0.033 4.383 4.350 -0.000 0.000 0.267 641 E C -0.436 176.310 176.600 0.243 0.000 1.032 641 E CA -0.460 56.014 56.400 0.124 0.000 0.889 641 E CB 0.669 30.488 29.700 0.197 0.000 0.984 641 E HN 0.129 nan 8.360 nan 0.000 0.425 642 E N 1.286 121.650 120.200 0.273 0.000 2.708 642 E HA 0.058 4.408 4.350 -0.000 0.000 0.260 642 E C 0.123 176.736 176.600 0.021 0.000 0.937 642 E CA 0.949 57.555 56.400 0.344 0.000 0.953 642 E CB 0.681 30.492 29.700 0.186 0.000 0.915 642 E HN 0.743 nan 8.360 nan 0.000 0.487 643 G N 2.777 111.477 108.800 -0.166 0.000 2.345 643 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.310 643 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.310 643 G C -0.868 173.612 174.900 -0.700 0.000 1.476 643 G CA -0.962 43.737 45.100 -0.668 0.000 0.978 643 G HN 0.424 nan 8.290 nan 0.000 0.656 644 N N 0.328 118.661 118.700 -0.613 0.000 2.508 644 N HA 0.306 5.046 4.740 -0.000 0.000 0.253 644 N C -0.564 174.915 175.510 -0.051 0.000 1.145 644 N CA -0.243 52.641 53.050 -0.278 0.000 0.973 644 N CB -0.106 38.222 38.487 -0.266 0.000 1.305 644 N HN 0.440 nan 8.380 nan 0.000 0.506 645 W N 4.265 125.734 121.300 0.281 0.000 2.331 645 W HA 0.288 4.948 4.660 -0.000 0.000 0.306 645 W C 1.397 178.014 176.519 0.163 0.000 1.162 645 W CA -1.041 56.429 57.345 0.208 0.000 1.232 645 W CB 0.992 30.511 29.460 0.100 0.000 1.235 645 W HN 0.387 nan 8.180 nan 0.000 0.479 646 L N 4.476 125.843 121.223 0.241 0.000 2.447 646 L HA -0.186 4.154 4.340 -0.000 0.000 0.225 646 L C 1.804 178.477 176.870 -0.329 0.000 1.148 646 L CA 1.142 55.694 54.840 -0.480 0.000 0.808 646 L CB 0.016 41.910 42.059 -0.275 0.000 0.928 646 L HN 0.522 nan 8.230 nan 0.000 0.448 647 V N -4.959 114.909 119.914 -0.075 0.000 3.633 647 V HA 0.094 4.214 4.120 -0.000 0.000 0.283 647 V C 1.793 177.873 176.094 -0.024 0.000 1.305 647 V CA 0.187 62.439 62.300 -0.080 0.000 1.153 647 V CB -0.462 31.314 31.823 -0.079 0.000 0.950 647 V HN 0.211 nan 8.190 nan 0.000 0.432 648 K N 1.014 121.438 120.400 0.040 0.000 2.365 648 K HA 0.191 4.511 4.320 -0.000 0.000 0.197 648 K C -0.574 176.063 176.600 0.062 0.000 1.042 648 K CA 0.008 56.358 56.287 0.105 0.000 0.987 648 K CB -1.420 31.219 32.500 0.231 0.000 0.779 648 K HN 0.452 nan 8.250 nan 0.000 0.484 649 P HA -0.107 nan 4.420 nan 0.000 0.234 649 P C -0.563 176.721 177.300 -0.026 0.000 1.162 649 P CA 0.849 63.940 63.100 -0.015 0.000 0.759 649 P CB -0.034 31.595 31.700 -0.118 0.000 0.813 650 D N -1.167 119.220 120.400 -0.022 0.000 2.359 650 D HA 0.132 4.772 4.640 -0.000 0.000 0.230 650 D C 1.227 177.535 176.300 0.014 0.000 1.118 650 D CA -0.475 53.514 54.000 -0.018 0.000 0.844 650 D CB 0.640 41.421 40.800 -0.031 0.000 1.059 650 D HN -0.177 nan 8.370 nan 0.000 0.493 651 R N 2.544 123.058 120.500 0.023 0.000 2.113 651 R HA -0.140 4.200 4.340 -0.000 0.000 0.231 651 R C 1.926 178.244 176.300 0.030 0.000 1.129 651 R CA 0.780 56.903 56.100 0.037 0.000 0.915 651 R CB -0.557 29.767 30.300 0.039 0.000 0.837 651 R HN 0.499 nan 8.270 nan 0.000 0.430 652 L N 1.134 122.370 121.223 0.021 0.000 2.054 652 L HA -0.270 4.070 4.340 -0.000 0.000 0.220 652 L C 2.172 179.050 176.870 0.013 0.000 1.081 652 L CA 1.953 56.803 54.840 0.016 0.000 0.780 652 L CB -0.780 41.285 42.059 0.010 0.000 0.893 652 L HN 0.219 nan 8.230 nan 0.000 0.438 653 I N -0.738 119.836 120.570 0.008 0.000 2.163 653 I HA -0.234 3.936 4.170 -0.000 0.000 0.240 653 I C 2.902 179.036 176.117 0.028 0.000 1.081 653 I CA 1.635 62.937 61.300 0.005 0.000 1.353 653 I CB -0.797 37.198 38.000 -0.008 0.000 1.054 653 I HN 0.263 nan 8.210 nan 0.000 0.407 654 S N 0.248 115.976 115.700 0.047 0.000 2.369 654 S HA -0.259 4.211 4.470 -0.000 0.000 0.225 654 S C 2.286 176.931 174.600 0.075 0.000 1.043 654 S CA 2.376 60.624 58.200 0.080 0.000 1.074 654 S CB -0.640 62.609 63.200 0.083 0.000 0.962 654 S HN 0.631 nan 8.310 nan 0.000 0.433 655 S N 0.077 115.810 115.700 0.055 0.000 2.537 655 S HA 0.051 4.521 4.470 -0.000 0.000 0.240 655 S C 1.503 176.126 174.600 0.039 0.000 0.981 655 S CA 0.773 59.002 58.200 0.048 0.000 0.948 655 S CB -0.321 62.901 63.200 0.037 0.000 0.759 655 S HN 0.559 nan 8.310 nan 0.000 0.531 656 K N 0.711 121.129 120.400 0.031 0.000 2.352 656 K HA 0.081 4.401 4.320 -0.000 0.000 0.194 656 K C 1.292 177.902 176.600 0.017 0.000 1.038 656 K CA 1.115 57.411 56.287 0.016 0.000 1.023 656 K CB 0.246 32.746 32.500 -0.001 0.000 0.840 656 K HN 0.657 nan 8.250 nan 0.000 0.519 657 T N -3.329 111.245 114.554 0.033 0.000 3.085 657 T HA 0.182 4.532 4.350 -0.000 0.000 0.264 657 T C 1.240 176.014 174.700 0.123 0.000 1.019 657 T CA 0.204 62.313 62.100 0.015 0.000 0.910 657 T CB 0.790 69.638 68.868 -0.034 0.000 1.059 657 T HN 0.200 nan 8.240 nan 0.000 0.542 658 G N 1.713 110.608 108.800 0.159 0.000 2.244 658 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.274 658 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.274 658 G C -0.248 174.880 174.900 0.379 0.000 1.002 658 G CA 0.594 45.827 45.100 0.223 0.000 0.740 658 G HN 0.736 nan 8.290 nan 0.000 0.516 659 H N -1.240 117.870 119.070 0.066 0.000 2.572 659 H HA 0.744 5.300 4.556 -0.000 0.000 0.359 659 H C 0.530 175.909 175.328 0.086 0.000 1.134 659 H CA -0.794 55.298 56.048 0.074 0.000 1.187 659 H CB 1.334 31.164 29.762 0.113 0.000 1.597 659 H HN 0.188 nan 8.280 nan 0.000 0.524 660 L N 1.247 122.559 121.223 0.148 0.000 2.335 660 L HA 0.418 4.758 4.340 -0.000 0.000 0.268 660 L C -0.871 176.098 176.870 0.164 0.000 1.016 660 L CA -1.109 53.809 54.840 0.130 0.000 0.805 660 L CB 1.098 43.191 42.059 0.057 0.000 1.311 660 L HN 0.505 nan 8.230 nan 0.000 0.456 661 Y N 0.841 121.162 120.300 0.035 0.000 2.331 661 Y HA 0.509 5.059 4.550 -0.000 0.000 0.334 661 Y C -0.762 175.135 175.900 -0.005 0.000 0.960 661 Y CA -0.786 57.327 58.100 0.021 0.000 1.130 661 Y CB 1.173 39.654 38.460 0.035 0.000 1.164 661 Y HN 0.267 nan 8.280 nan 0.000 0.458 662 I N 9.586 129.820 120.570 -0.560 0.000 2.282 662 I HA 0.308 4.478 4.170 -0.000 0.000 0.290 662 I C -2.263 173.501 176.117 -0.589 0.000 1.090 662 I CA -2.500 58.555 61.300 -0.408 0.000 1.231 662 I CB 0.455 38.280 38.000 -0.291 0.000 1.434 662 I HN 0.493 nan 8.210 nan 0.000 0.487 663 P HA 0.067 nan 4.420 nan 0.000 0.267 663 P C -0.608 176.617 177.300 -0.125 0.000 1.205 663 P CA 0.067 63.103 63.100 -0.106 0.000 0.765 663 P CB 0.590 32.335 31.700 0.075 0.000 0.828 664 D N 2.444 122.784 120.400 -0.099 0.000 2.387 664 D HA 0.192 4.832 4.640 -0.000 0.000 0.255 664 D C 0.528 176.764 176.300 -0.107 0.000 1.081 664 D CA -0.380 53.563 54.000 -0.095 0.000 0.994 664 D CB 0.913 41.668 40.800 -0.075 0.000 1.127 664 D HN 0.117 nan 8.370 nan 0.000 0.513 665 K N -0.104 120.216 120.400 -0.133 0.000 2.339 665 K HA 0.434 4.754 4.320 -0.000 0.000 0.260 665 K C 0.388 176.761 176.600 -0.379 0.000 0.989 665 K CA 0.025 56.154 56.287 -0.263 0.000 0.888 665 K CB 0.158 32.518 32.500 -0.233 0.000 0.983 665 K HN 0.707 nan 8.250 nan 0.000 0.515 666 G N 0.688 109.023 108.800 -0.775 0.000 2.443 666 G HA2 0.449 4.409 3.960 -0.000 0.000 0.303 666 G HA3 0.449 4.409 3.960 -0.000 0.000 0.303 666 G C -1.686 172.672 174.900 -0.903 0.000 1.613 666 G CA -0.898 43.793 45.100 -0.681 0.000 0.879 666 G HN 0.203 nan 8.290 nan 0.000 0.632 667 F N 0.017 119.978 119.950 0.018 0.000 2.593 667 F HA 0.778 5.305 4.527 -0.000 0.000 0.320 667 F C 0.507 176.294 175.800 -0.022 0.000 1.060 667 F CA -1.042 56.955 58.000 -0.006 0.000 0.940 667 F CB 2.414 41.408 39.000 -0.011 0.000 1.268 667 F HN 0.335 nan 8.300 nan 0.000 0.475 668 T N 3.180 117.809 114.554 0.126 0.000 2.795 668 T HA 0.697 5.047 4.350 -0.000 0.000 0.282 668 T C -0.553 174.095 174.700 -0.087 0.000 0.980 668 T CA -0.503 61.608 62.100 0.019 0.000 1.012 668 T CB 0.640 69.484 68.868 -0.040 0.000 0.936 668 T HN 0.331 nan 8.240 nan 0.000 0.457 669 L N 2.704 123.764 121.223 -0.272 0.000 2.365 669 L HA 0.495 4.835 4.340 -0.000 0.000 0.273 669 L C 0.212 176.974 176.870 -0.179 0.000 1.000 669 L CA -1.027 53.609 54.840 -0.341 0.000 0.819 669 L CB 2.144 43.780 42.059 -0.706 0.000 1.284 669 L HN 0.550 nan 8.230 nan 0.000 0.418 670 Q N 1.051 120.939 119.800 0.146 0.000 2.297 670 Q HA 0.302 4.641 4.340 -0.000 0.000 0.267 670 Q C 0.468 176.691 176.000 0.372 0.000 1.006 670 Q CA 0.148 56.218 55.803 0.445 0.000 0.896 670 Q CB 1.437 30.410 28.738 0.391 0.000 1.186 670 Q HN 0.799 nan 8.270 nan 0.000 0.392 671 G N 2.663 111.731 108.800 0.448 0.000 2.679 671 G HA2 -0.054 3.906 3.960 -0.000 0.000 0.202 671 G HA3 -0.054 3.906 3.960 -0.000 0.000 0.202 671 G C -0.203 174.919 174.900 0.369 0.000 1.566 671 G CA -0.386 45.007 45.100 0.489 0.000 1.074 671 G HN 0.703 nan 8.290 nan 0.000 0.564 672 K N 0.635 121.271 120.400 0.394 0.000 3.100 672 K HA 0.117 4.437 4.320 -0.000 0.000 0.256 672 K C -0.669 176.214 176.600 0.471 0.000 1.146 672 K CA -0.133 56.385 56.287 0.384 0.000 1.233 672 K CB -0.518 32.218 32.500 0.394 0.000 1.226 672 K HN 0.376 nan 8.250 nan 0.000 0.442 673 H N 0.097 119.248 119.070 0.135 0.000 2.792 673 H HA 0.118 4.674 4.556 -0.000 0.000 0.298 673 H C -0.836 174.571 175.328 0.131 0.000 1.042 673 H CA -0.703 55.411 56.048 0.109 0.000 1.300 673 H CB 0.057 29.841 29.762 0.037 0.000 1.431 673 H HN 0.159 nan 8.280 nan 0.000 0.496 674 Y N 0.000 120.260 120.300 -0.067 0.000 2.660 674 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 674 Y CA 0.000 58.060 58.100 -0.067 0.000 1.940 674 Y CB 0.000 38.386 38.460 -0.123 0.000 1.050 674 Y HN 0.000 nan 8.280 nan 0.000 0.758