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 3e6n_1_B DATA FIRST_RESID 77 DATA SEQUENCE QYVRIKNWGS GEILHDTLHH KATXXXXXXX XSCLGSIMNP KSLTRGPRDK DATA SEQUENCE PTPLEELLPH AIEFINQYYG SFKEAKIEEH LARLEAVTKE IETTGTYQLT DATA SEQUENCE LDELIFATKM AWRNAPRCIG RIQWSNLQVF DARNCSTAQE MFQHICRHIL DATA SEQUENCE YATNNGNIRS AITVFPQRSD GKHDFRLWNS QLIRYAGYQM PDGTIRGDAA DATA SEQUENCE TLEFTQLCID LGWKPRYGRF DVLPLVLQAD GQDPEVFEIP PDLVLEVTME DATA SEQUENCE HPKYEWFQEL GLKWYALPAV ANMLLEVGGL EFPACPFNGW YMGTEIGVRD DATA SEQUENCE FCDTQRYNIL EEVGRRMGLE THTLASLWKD RAVTEINVAV LHSFQKQNVT DATA SEQUENCE IMDHHTASES FMKHMQNEYR ARGGCPADWI WLVPPVSGSI TPVFHQEMLN DATA SEQUENCE YVLSPFYYYQ IEPWKTHIWQ N 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 77 Q HA 0.000 nan 4.340 nan 0.000 0.214 77 Q C 0.000 176.142 176.000 0.236 0.000 1.003 77 Q CA 0.000 55.795 55.803 -0.014 0.000 1.022 77 Q CB 0.000 28.595 28.738 -0.238 0.000 1.108 78 Y N -1.689 118.719 120.300 0.179 0.000 2.677 78 Y HA 0.866 5.417 4.550 0.000 0.000 0.334 78 Y C -0.578 175.401 175.900 0.131 0.000 1.154 78 Y CA -2.233 55.995 58.100 0.214 0.000 1.070 78 Y CB 1.265 39.809 38.460 0.141 0.000 1.294 78 Y HN 0.463 nan 8.280 nan 0.000 0.475 79 V N 2.160 122.367 119.914 0.488 0.000 2.448 79 V HA 0.492 4.612 4.120 0.000 0.000 0.295 79 V C -0.256 176.040 176.094 0.336 0.000 1.025 79 V CA -0.936 61.521 62.300 0.262 0.000 0.859 79 V CB 1.371 33.171 31.823 -0.037 0.000 0.988 79 V HN 0.753 nan 8.190 nan 0.000 0.431 80 R N 4.431 125.127 120.500 0.327 0.000 2.296 80 R HA 0.417 4.757 4.340 0.000 0.000 0.323 80 R C -0.843 175.526 176.300 0.115 0.000 1.067 80 R CA -0.208 56.049 56.100 0.262 0.000 0.946 80 R CB 0.306 30.769 30.300 0.272 0.000 0.991 80 R HN 0.498 nan 8.270 nan 0.000 0.448 81 I N 3.910 124.495 120.570 0.025 0.000 2.441 81 I HA 0.341 4.511 4.170 0.000 0.000 0.295 81 I C -0.152 175.913 176.117 -0.086 0.000 0.994 81 I CA -0.529 60.763 61.300 -0.014 0.000 1.144 81 I CB 1.680 39.644 38.000 -0.059 0.000 1.314 81 I HN 0.580 nan 8.210 nan 0.000 0.445 82 K N 4.553 124.931 120.400 -0.037 0.000 2.371 82 K HA 0.385 4.705 4.320 0.000 0.000 0.251 82 K C -0.944 175.600 176.600 -0.092 0.000 0.934 82 K CA -0.619 55.566 56.287 -0.170 0.000 0.798 82 K CB 2.094 34.374 32.500 -0.367 0.000 1.204 82 K HN 0.659 nan 8.250 nan 0.000 0.427 83 N N 2.978 121.585 118.700 -0.155 0.000 2.425 83 N HA 0.203 4.943 4.740 0.000 0.000 0.268 83 N C -0.327 175.136 175.510 -0.079 0.000 0.991 83 N CA -0.640 52.428 53.050 0.030 0.000 0.931 83 N CB 0.613 39.112 38.487 0.020 0.000 1.130 83 N HN 0.540 nan 8.380 nan 0.000 0.493 84 W N 2.181 123.558 121.300 0.128 0.000 3.139 84 W HA 0.311 4.971 4.660 -0.000 0.000 0.260 84 W C 1.890 178.433 176.519 0.041 0.000 1.312 84 W CA -0.304 57.102 57.345 0.101 0.000 1.606 84 W CB 0.285 29.835 29.460 0.151 0.000 1.118 84 W HN 0.688 nan 8.180 nan 0.000 0.675 85 G N -0.218 108.690 108.800 0.180 0.000 2.437 85 G HA2 -0.157 3.803 3.960 0.000 0.000 0.212 85 G HA3 -0.157 3.803 3.960 0.000 0.000 0.212 85 G C 1.563 176.462 174.900 -0.002 0.000 1.174 85 G CA 1.226 46.328 45.100 0.002 0.000 0.811 85 G HN 0.241 nan 8.290 nan 0.000 0.537 86 S N -1.199 114.502 115.700 0.001 0.000 2.492 86 S HA 0.376 4.846 4.470 0.000 0.000 0.218 86 S C 1.938 176.493 174.600 -0.075 0.000 1.016 86 S CA 1.098 59.279 58.200 -0.032 0.000 0.916 86 S CB 0.294 63.478 63.200 -0.026 0.000 0.791 86 S HN 1.532 nan 8.310 nan 0.000 0.513 87 G N 1.278 110.004 108.800 -0.124 0.000 2.199 87 G HA2 -0.223 3.737 3.960 0.000 0.000 0.254 87 G HA3 -0.223 3.737 3.960 0.000 0.000 0.254 87 G C -0.163 174.610 174.900 -0.211 0.000 0.982 87 G CA 0.152 45.130 45.100 -0.205 0.000 0.632 87 G HN 0.536 nan 8.290 nan 0.000 0.529 88 E N 0.553 120.653 120.200 -0.167 0.000 2.442 88 E HA 0.321 4.671 4.350 0.000 0.000 0.262 88 E C 0.582 177.044 176.600 -0.230 0.000 1.004 88 E CA 0.199 56.493 56.400 -0.177 0.000 0.928 88 E CB 0.982 30.593 29.700 -0.149 0.000 0.937 88 E HN 0.320 nan 8.360 nan 0.000 0.446 89 I N 3.407 123.822 120.570 -0.260 0.000 2.433 89 I HA 0.346 4.516 4.170 0.000 0.000 0.292 89 I C 0.105 175.943 176.117 -0.466 0.000 1.001 89 I CA -0.636 60.472 61.300 -0.320 0.000 1.119 89 I CB 1.046 38.880 38.000 -0.277 0.000 1.289 89 I HN 0.280 nan 8.210 nan 0.000 0.438 90 L N 5.649 126.568 121.223 -0.507 0.000 2.341 90 L HA 0.490 4.830 4.340 0.000 0.000 0.267 90 L C -0.752 175.807 176.870 -0.518 0.000 1.009 90 L CA -0.719 53.745 54.840 -0.627 0.000 0.819 90 L CB 2.215 43.733 42.059 -0.901 0.000 1.323 90 L HN 0.530 nan 8.230 nan 0.000 0.425 91 H N 0.399 119.326 119.070 -0.238 0.000 2.539 91 H HA 0.231 4.787 4.556 0.000 0.000 0.332 91 H C -1.165 174.247 175.328 0.140 0.000 1.031 91 H CA -0.740 55.145 56.048 -0.271 0.000 1.206 91 H CB 2.094 31.347 29.762 -0.848 0.000 1.446 91 H HN 0.417 nan 8.280 nan 0.000 0.496 92 D N 2.533 123.172 120.400 0.398 0.000 2.317 92 D HA 0.036 4.676 4.640 0.000 0.000 0.234 92 D C 0.658 177.213 176.300 0.425 0.000 1.112 92 D CA -0.124 54.146 54.000 0.449 0.000 0.840 92 D CB 1.359 42.417 40.800 0.430 0.000 1.078 92 D HN 0.766 nan 8.370 nan 0.000 0.486 93 T N 1.006 115.722 114.554 0.271 0.000 2.969 93 T HA -0.039 4.311 4.350 0.000 0.000 0.250 93 T C 1.880 176.569 174.700 -0.019 0.000 1.021 93 T CA -0.231 61.985 62.100 0.193 0.000 1.003 93 T CB 0.103 69.083 68.868 0.187 0.000 1.040 93 T HN 0.248 nan 8.240 nan 0.000 0.492 94 L N 3.120 124.327 121.223 -0.027 0.000 2.131 94 L HA -0.092 4.248 4.340 0.000 0.000 0.210 94 L C 2.640 179.336 176.870 -0.290 0.000 1.092 94 L CA 1.850 56.642 54.840 -0.080 0.000 0.759 94 L CB -0.856 41.209 42.059 0.010 0.000 0.903 94 L HN 0.575 nan 8.230 nan 0.000 0.435 95 H N -2.461 116.230 119.070 -0.631 0.000 2.489 95 H HA -0.218 4.338 4.556 0.000 0.000 0.295 95 H C 1.727 176.704 175.328 -0.584 0.000 1.082 95 H CA 1.952 57.292 56.048 -1.180 0.000 1.295 95 H CB -0.979 28.130 29.762 -1.088 0.000 1.380 95 H HN 0.558 nan 8.280 nan 0.000 0.548 96 H N 1.174 119.741 119.070 -0.839 0.000 2.489 96 H HA 0.031 4.587 4.556 0.000 0.000 0.293 96 H C 1.487 176.671 175.328 -0.241 0.000 1.066 96 H CA 1.119 56.865 56.048 -0.503 0.000 1.305 96 H CB 0.273 29.773 29.762 -0.436 0.000 1.386 96 H HN 0.362 nan 8.280 nan 0.000 0.551 97 K N 0.674 121.016 120.400 -0.097 0.000 2.476 97 K HA 0.242 4.562 4.320 0.000 0.000 0.196 97 K C 0.371 176.970 176.600 -0.003 0.000 1.025 97 K CA -0.186 56.088 56.287 -0.022 0.000 1.138 97 K CB 0.726 33.227 32.500 0.002 0.000 0.860 97 K HN 0.158 nan 8.250 nan 0.000 0.515 98 A N 1.555 124.349 122.820 -0.044 0.000 2.366 98 A HA 0.208 4.528 4.320 0.000 0.000 0.249 98 A C 0.690 178.283 177.584 0.014 0.000 1.084 98 A CA -0.268 51.774 52.037 0.007 0.000 0.794 98 A CB 0.247 19.234 19.000 -0.021 0.000 1.034 98 A HN 0.305 nan 8.150 nan 0.000 0.491 109 C N 2.279 121.585 119.300 0.011 0.000 2.585 109 C HA 0.562 5.022 4.460 0.000 0.000 0.406 109 C C 0.750 175.754 174.990 0.023 0.000 1.312 109 C CA -0.264 58.763 59.018 0.015 0.000 1.924 109 C CB -0.943 26.803 27.740 0.010 0.000 2.578 109 C HN 0.598 nan 8.230 nan 0.000 0.580 110 L N 7.523 128.765 121.223 0.031 0.000 2.391 110 L HA 0.284 4.624 4.340 0.000 0.000 0.249 110 L C 1.500 178.401 176.870 0.052 0.000 1.308 110 L CA 0.894 55.759 54.840 0.042 0.000 1.209 110 L CB -0.199 41.888 42.059 0.045 0.000 1.401 110 L HN 1.094 nan 8.230 nan 0.000 0.416 111 G N 0.435 109.264 108.800 0.047 0.000 2.604 111 G HA2 -0.249 3.711 3.960 0.000 0.000 0.216 111 G HA3 -0.249 3.711 3.960 0.000 0.000 0.216 111 G C 1.177 176.132 174.900 0.092 0.000 1.265 111 G CA 0.820 45.955 45.100 0.057 0.000 0.804 111 G HN 0.578 nan 8.290 nan 0.000 0.579 112 S N 0.351 116.106 115.700 0.093 0.000 2.685 112 S HA 0.367 4.837 4.470 0.000 0.000 0.240 112 S C 0.502 175.185 174.600 0.138 0.000 0.967 112 S CA -0.654 57.622 58.200 0.128 0.000 1.009 112 S CB -0.165 63.099 63.200 0.107 0.000 0.776 112 S HN 0.091 nan 8.310 nan 0.000 0.467 113 I N 2.151 122.795 120.570 0.123 0.000 2.471 113 I HA 0.174 4.344 4.170 0.000 0.000 0.286 113 I C 1.477 177.694 176.117 0.167 0.000 1.079 113 I CA 0.012 61.384 61.300 0.120 0.000 1.398 113 I CB 0.224 38.279 38.000 0.092 0.000 1.403 113 I HN 0.390 nan 8.210 nan 0.000 0.530 114 M N 5.041 124.747 119.600 0.177 0.000 2.123 114 M HA -0.033 4.447 4.480 0.000 0.000 0.263 114 M C 0.446 176.850 176.300 0.174 0.000 1.069 114 M CA 1.465 56.909 55.300 0.240 0.000 1.133 114 M CB 0.184 32.921 32.600 0.229 0.000 1.356 114 M HN 0.509 nan 8.290 nan 0.000 0.415 115 N N 1.311 120.063 118.700 0.085 0.000 2.886 115 N HA 0.314 5.054 4.740 0.000 0.000 0.285 115 N C -2.518 173.058 175.510 0.110 0.000 1.706 115 N CA -0.742 52.336 53.050 0.047 0.000 0.904 115 N CB 0.786 39.185 38.487 -0.147 0.000 1.224 115 N HN 0.268 nan 8.380 nan 0.000 0.488 116 P HA 0.217 nan 4.420 nan 0.000 0.276 116 P C 0.592 177.968 177.300 0.127 0.000 1.252 116 P CA -0.359 62.810 63.100 0.114 0.000 0.802 116 P CB 1.992 33.754 31.700 0.104 0.000 1.035 117 K N 0.255 120.705 120.400 0.084 0.000 2.147 117 K HA -0.093 4.227 4.320 0.000 0.000 0.205 117 K C 2.054 178.703 176.600 0.083 0.000 1.049 117 K CA 1.896 58.225 56.287 0.071 0.000 0.936 117 K CB -0.385 32.137 32.500 0.037 0.000 0.722 117 K HN 0.537 nan 8.250 nan 0.000 0.446 118 S N 0.896 116.645 115.700 0.080 0.000 2.442 118 S HA -0.082 4.388 4.470 0.000 0.000 0.236 118 S C 1.634 176.313 174.600 0.132 0.000 1.007 118 S CA 0.859 59.103 58.200 0.075 0.000 0.965 118 S CB -0.222 63.004 63.200 0.044 0.000 0.773 118 S HN 0.228 nan 8.310 nan 0.000 0.504 119 L N 0.974 122.306 121.223 0.181 0.000 2.728 119 L HA 0.289 4.629 4.340 0.000 0.000 0.238 119 L C -0.123 176.981 176.870 0.390 0.000 1.143 119 L CA -0.045 54.938 54.840 0.239 0.000 0.937 119 L CB 0.255 42.377 42.059 0.106 0.000 1.225 119 L HN 0.177 nan 8.230 nan 0.000 0.507 120 T N -0.040 114.705 114.554 0.319 0.000 2.823 120 T HA 0.445 4.795 4.350 0.000 0.000 0.279 120 T C -0.454 174.261 174.700 0.026 0.000 0.998 120 T CA -0.459 61.787 62.100 0.243 0.000 0.994 120 T CB 2.271 71.244 68.868 0.175 0.000 0.960 120 T HN -0.095 nan 8.240 nan 0.000 0.448 121 R N 1.962 122.435 120.500 -0.044 0.000 2.358 121 R HA 0.582 4.922 4.340 0.000 0.000 0.309 121 R C 0.485 176.727 176.300 -0.097 0.000 1.026 121 R CA -0.439 55.522 56.100 -0.232 0.000 0.909 121 R CB 0.146 30.172 30.300 -0.456 0.000 1.153 121 R HN 0.829 nan 8.270 nan 0.000 0.515 122 G N 3.451 112.197 108.800 -0.089 0.000 2.570 122 G HA2 0.294 4.254 3.960 0.000 0.000 0.276 122 G HA3 0.294 4.254 3.960 0.000 0.000 0.276 122 G C -1.960 172.897 174.900 -0.071 0.000 1.346 122 G CA -0.840 44.217 45.100 -0.071 0.000 1.034 122 G HN 0.587 nan 8.290 nan 0.000 0.512 123 P HA 0.362 nan 4.420 nan 0.000 0.274 123 P C -0.611 176.657 177.300 -0.053 0.000 1.256 123 P CA -0.259 62.805 63.100 -0.061 0.000 0.795 123 P CB 1.339 32.997 31.700 -0.069 0.000 1.038 124 R N -0.438 120.035 120.500 -0.045 0.000 2.869 124 R HA 0.378 4.718 4.340 0.000 0.000 0.263 124 R C -0.480 175.797 176.300 -0.039 0.000 1.066 124 R CA -0.488 55.589 56.100 -0.039 0.000 0.960 124 R CB 1.214 31.494 30.300 -0.034 0.000 1.221 124 R HN 0.474 nan 8.270 nan 0.000 0.474 125 D N -0.559 119.821 120.400 -0.033 0.000 2.523 125 D HA 0.151 4.791 4.640 0.000 0.000 0.269 125 D C -0.674 175.611 176.300 -0.024 0.000 1.374 125 D CA -0.246 53.732 54.000 -0.037 0.000 0.820 125 D CB 0.465 41.241 40.800 -0.040 0.000 1.211 125 D HN 0.229 nan 8.370 nan 0.000 0.502 126 K N 0.451 120.842 120.400 -0.015 0.000 2.523 126 K HA 0.519 4.839 4.320 0.000 0.000 0.257 126 K C -2.992 173.608 176.600 -0.001 0.000 0.932 126 K CA -1.728 54.556 56.287 -0.005 0.000 0.812 126 K CB 2.753 35.250 32.500 -0.005 0.000 1.326 126 K HN -0.212 nan 8.250 nan 0.000 0.433 127 P HA -0.002 nan 4.420 nan 0.000 0.269 127 P C -0.696 176.609 177.300 0.009 0.000 1.215 127 P CA -0.143 62.963 63.100 0.009 0.000 0.780 127 P CB 0.389 32.100 31.700 0.019 0.000 0.898 128 T N 4.948 119.508 114.554 0.010 0.000 2.871 128 T HA 0.093 4.443 4.350 0.000 0.000 0.296 128 T C -1.881 172.835 174.700 0.028 0.000 0.998 128 T CA -0.458 61.654 62.100 0.020 0.000 1.162 128 T CB -0.666 68.222 68.868 0.034 0.000 0.947 128 T HN 0.375 nan 8.240 nan 0.000 0.536 129 P HA 0.052 nan 4.420 nan 0.000 0.266 129 P C 1.078 178.390 177.300 0.021 0.000 1.195 129 P CA -0.331 62.779 63.100 0.017 0.000 0.768 129 P CB 0.758 32.463 31.700 0.009 0.000 0.838 130 L N 2.851 124.084 121.223 0.016 0.000 2.081 130 L HA -0.238 4.102 4.340 0.000 0.000 0.212 130 L C 2.422 179.290 176.870 -0.005 0.000 1.080 130 L CA 1.718 56.566 54.840 0.013 0.000 0.754 130 L CB -0.549 41.515 42.059 0.009 0.000 0.893 130 L HN 0.423 nan 8.230 nan 0.000 0.433 131 E N -0.279 119.914 120.200 -0.012 0.000 2.209 131 E HA -0.290 4.060 4.350 0.000 0.000 0.196 131 E C 1.569 178.134 176.600 -0.058 0.000 0.993 131 E CA 1.878 58.260 56.400 -0.031 0.000 0.819 131 E CB -0.369 29.316 29.700 -0.025 0.000 0.745 131 E HN 0.723 nan 8.360 nan 0.000 0.477 132 E N 0.296 120.471 120.200 -0.041 0.000 2.127 132 E HA 0.012 4.362 4.350 0.000 0.000 0.191 132 E C 2.130 178.692 176.600 -0.063 0.000 0.964 132 E CA 0.174 56.530 56.400 -0.075 0.000 0.832 132 E CB -0.053 29.659 29.700 0.021 0.000 0.790 132 E HN 0.068 nan 8.360 nan 0.000 0.465 133 L N 1.396 122.649 121.223 0.050 0.000 1.994 133 L HA -0.145 4.195 4.340 0.000 0.000 0.208 133 L C 2.205 179.119 176.870 0.074 0.000 1.071 133 L CA 1.274 56.190 54.840 0.125 0.000 0.745 133 L CB -0.463 41.669 42.059 0.123 0.000 0.892 133 L HN 0.131 nan 8.230 nan 0.000 0.431 134 L N 0.234 121.457 121.223 0.000 0.000 1.990 134 L HA -0.132 4.208 4.340 0.000 0.000 0.213 134 L C -0.469 176.380 176.870 -0.036 0.000 1.072 134 L CA 2.283 57.102 54.840 -0.035 0.000 0.755 134 L CB -1.963 40.072 42.059 -0.040 0.000 0.889 134 L HN 0.195 nan 8.230 nan 0.000 0.432 135 P HA -0.123 nan 4.420 nan 0.000 0.218 135 P C 1.266 178.570 177.300 0.007 0.000 1.149 135 P CA 1.393 64.448 63.100 -0.076 0.000 0.817 135 P CB -0.171 31.430 31.700 -0.165 0.000 0.785 136 H N -0.534 118.574 119.070 0.063 0.000 2.357 136 H HA 0.042 4.598 4.556 0.000 0.000 0.301 136 H C 1.980 177.400 175.328 0.154 0.000 1.082 136 H CA 1.519 57.630 56.048 0.105 0.000 1.342 136 H CB -0.998 28.825 29.762 0.101 0.000 1.389 136 H HN 0.036 nan 8.280 nan 0.000 0.511 137 A N 1.522 124.481 122.820 0.231 0.000 1.877 137 A HA -0.128 4.192 4.320 0.000 0.000 0.216 137 A C 2.422 180.092 177.584 0.143 0.000 1.186 137 A CA 1.410 53.532 52.037 0.141 0.000 0.620 137 A CB -0.527 18.298 19.000 -0.292 0.000 0.822 137 A HN 0.197 nan 8.150 nan 0.000 0.443 138 I N 0.419 121.033 120.570 0.072 0.000 2.208 138 I HA -0.240 3.930 4.170 0.000 0.000 0.245 138 I C 2.448 178.646 176.117 0.134 0.000 1.097 138 I CA 2.101 63.450 61.300 0.082 0.000 1.363 138 I CB -1.556 36.471 38.000 0.045 0.000 1.051 138 I HN 0.597 nan 8.210 nan 0.000 0.413 139 E N 1.463 121.758 120.200 0.159 0.000 2.085 139 E HA -0.288 4.062 4.350 0.000 0.000 0.194 139 E C 2.230 178.951 176.600 0.201 0.000 0.994 139 E CA 1.545 58.047 56.400 0.171 0.000 0.801 139 E CB -0.755 29.062 29.700 0.196 0.000 0.743 139 E HN 0.383 nan 8.360 nan 0.000 0.453 140 F N 0.592 120.631 119.950 0.148 0.000 2.163 140 F HA -0.027 4.500 4.527 0.000 0.000 0.297 140 F C 1.824 177.716 175.800 0.153 0.000 1.094 140 F CA 1.062 59.162 58.000 0.167 0.000 1.290 140 F CB -0.146 38.969 39.000 0.192 0.000 1.017 140 F HN 0.042 nan 8.300 nan 0.000 0.483 141 I N 0.932 121.513 120.570 0.018 0.000 2.286 141 I HA -0.296 3.874 4.170 0.000 0.000 0.248 141 I C 1.963 178.050 176.117 -0.050 0.000 1.115 141 I CA 1.156 62.450 61.300 -0.010 0.000 1.392 141 I CB -1.639 36.465 38.000 0.173 0.000 1.065 141 I HN 0.230 nan 8.210 nan 0.000 0.418 142 N N 0.736 119.438 118.700 0.003 0.000 2.106 142 N HA -0.218 4.522 4.740 0.000 0.000 0.188 142 N C 1.841 177.274 175.510 -0.129 0.000 1.029 142 N CA 1.040 54.084 53.050 -0.010 0.000 0.848 142 N CB -0.470 38.088 38.487 0.119 0.000 1.007 142 N HN 0.492 nan 8.380 nan 0.000 0.423 143 Q N -0.264 119.466 119.800 -0.118 0.000 2.096 143 Q HA -0.214 4.126 4.340 0.000 0.000 0.204 143 Q C 2.013 177.806 176.000 -0.344 0.000 0.982 143 Q CA 1.342 57.075 55.803 -0.116 0.000 0.850 143 Q CB -0.208 28.544 28.738 0.023 0.000 0.901 143 Q HN 0.524 nan 8.270 nan 0.000 0.422 144 Y N -0.377 119.431 120.300 -0.820 0.000 2.089 144 Y HA -0.308 4.242 4.550 0.000 0.000 0.282 144 Y C 1.678 176.856 175.900 -1.205 0.000 1.139 144 Y CA 2.008 59.254 58.100 -1.422 0.000 1.123 144 Y CB -0.391 37.231 38.460 -1.396 0.000 0.980 144 Y HN 0.166 nan 8.280 nan 0.000 0.493 145 Y N 0.184 120.001 120.300 -0.806 0.000 2.403 145 Y HA -0.069 4.481 4.550 0.000 0.000 0.291 145 Y C 2.522 178.167 175.900 -0.426 0.000 1.143 145 Y CA 1.208 58.934 58.100 -0.624 0.000 1.257 145 Y CB -0.810 37.244 38.460 -0.678 0.000 0.984 145 Y HN 0.279 nan 8.280 nan 0.000 0.550 146 G N -1.226 107.389 108.800 -0.309 0.000 2.448 146 G HA2 -0.204 3.756 3.960 0.000 0.000 0.218 146 G HA3 -0.204 3.756 3.960 0.000 0.000 0.218 146 G C 1.747 176.527 174.900 -0.200 0.000 1.135 146 G CA 0.903 45.913 45.100 -0.151 0.000 0.784 146 G HN 0.454 nan 8.290 nan 0.000 0.543 147 S N -0.049 115.394 115.700 -0.430 0.000 2.515 147 S HA 0.183 4.653 4.470 0.000 0.000 0.231 147 S C 0.580 174.985 174.600 -0.325 0.000 0.987 147 S CA -0.297 57.694 58.200 -0.348 0.000 0.936 147 S CB -0.369 62.620 63.200 -0.353 0.000 0.766 147 S HN 0.015 nan 8.310 nan 0.000 0.528 148 F N 2.419 122.241 119.950 -0.214 0.000 2.471 148 F HA 0.473 5.000 4.527 0.000 0.000 0.353 148 F C 1.504 177.260 175.800 -0.074 0.000 1.113 148 F CA -1.125 56.781 58.000 -0.157 0.000 1.262 148 F CB 0.693 39.587 39.000 -0.176 0.000 1.146 148 F HN -0.010 nan 8.300 nan 0.000 0.578 149 K N 1.379 121.887 120.400 0.181 0.000 2.026 149 K HA -0.110 4.210 4.320 0.000 0.000 0.208 149 K C -0.258 176.384 176.600 0.071 0.000 1.048 149 K CA 1.609 57.951 56.287 0.090 0.000 0.929 149 K CB -0.027 32.513 32.500 0.067 0.000 0.713 149 K HN 0.654 nan 8.250 nan 0.000 0.439 150 E N 0.045 120.280 120.200 0.059 0.000 2.155 150 E HA 0.469 4.819 4.350 0.000 0.000 0.264 150 E C -1.335 175.276 176.600 0.019 0.000 0.886 150 E CA -0.519 55.893 56.400 0.020 0.000 0.752 150 E CB 1.766 31.455 29.700 -0.019 0.000 1.133 150 E HN 0.374 nan 8.360 nan 0.000 0.414 151 A N 3.799 126.650 122.820 0.051 0.000 2.498 151 A HA 0.087 4.407 4.320 0.000 0.000 0.239 151 A C -0.042 177.556 177.584 0.024 0.000 1.068 151 A CA 0.127 52.215 52.037 0.084 0.000 0.766 151 A CB 0.238 19.294 19.000 0.093 0.000 1.003 151 A HN 0.590 nan 8.150 nan 0.000 0.497 152 K N 3.392 123.827 120.400 0.059 0.000 2.724 152 K HA 0.222 4.542 4.320 0.000 0.000 0.198 152 K C 0.396 177.010 176.600 0.024 0.000 1.099 152 K CA -0.575 55.715 56.287 0.005 0.000 1.025 152 K CB 0.440 32.913 32.500 -0.045 0.000 1.509 152 K HN 0.625 nan 8.250 nan 0.000 0.564 153 I N 1.057 121.632 120.570 0.009 0.000 2.145 153 I HA -0.338 3.832 4.170 0.000 0.000 0.244 153 I C 2.305 178.365 176.117 -0.096 0.000 1.075 153 I CA 1.859 63.138 61.300 -0.035 0.000 1.332 153 I CB -0.530 37.443 38.000 -0.045 0.000 1.033 153 I HN 0.618 nan 8.210 nan 0.000 0.410 154 E N 1.013 121.168 120.200 -0.074 0.000 2.051 154 E HA -0.233 4.117 4.350 0.000 0.000 0.192 154 E C 2.092 178.635 176.600 -0.095 0.000 0.991 154 E CA 1.492 57.845 56.400 -0.078 0.000 0.799 154 E CB 0.045 29.714 29.700 -0.051 0.000 0.748 154 E HN 0.513 nan 8.360 nan 0.000 0.449 155 E N -0.810 119.335 120.200 -0.091 0.000 2.106 155 E HA -0.211 4.139 4.350 0.000 0.000 0.192 155 E C 2.015 178.420 176.600 -0.326 0.000 0.984 155 E CA 0.998 57.344 56.400 -0.090 0.000 0.806 155 E CB -0.232 29.500 29.700 0.054 0.000 0.750 155 E HN 0.482 nan 8.360 nan 0.000 0.458 156 H N 0.601 119.187 119.070 -0.807 0.000 2.290 156 H HA -0.126 4.430 4.556 0.000 0.000 0.298 156 H C 2.204 177.232 175.328 -0.499 0.000 1.087 156 H CA 0.824 56.127 56.048 -1.241 0.000 1.291 156 H CB 0.180 29.453 29.762 -0.815 0.000 1.369 156 H HN 0.071 nan 8.280 nan 0.000 0.492 157 L N 0.775 121.839 121.223 -0.266 0.000 2.046 157 L HA -0.150 4.190 4.340 0.000 0.000 0.208 157 L C 2.924 179.730 176.870 -0.106 0.000 1.077 157 L CA 1.589 56.301 54.840 -0.214 0.000 0.747 157 L CB -1.543 40.401 42.059 -0.191 0.000 0.896 157 L HN 0.481 nan 8.230 nan 0.000 0.432 158 A N -0.329 122.438 122.820 -0.088 0.000 1.902 158 A HA -0.261 4.059 4.320 0.000 0.000 0.217 158 A C 2.387 179.974 177.584 0.004 0.000 1.181 158 A CA 1.828 53.845 52.037 -0.034 0.000 0.623 158 A CB -0.454 18.535 19.000 -0.018 0.000 0.818 158 A HN 0.314 nan 8.150 nan 0.000 0.443 159 R N -0.075 120.435 120.500 0.017 0.000 2.075 159 R HA 0.043 4.383 4.340 0.000 0.000 0.232 159 R C 1.917 178.270 176.300 0.090 0.000 1.126 159 R CA 1.493 57.657 56.100 0.106 0.000 0.963 159 R CB -0.895 29.553 30.300 0.247 0.000 0.858 159 R HN 0.504 nan 8.270 nan 0.000 0.435 160 L N 0.245 121.511 121.223 0.071 0.000 2.042 160 L HA -0.186 4.154 4.340 0.000 0.000 0.210 160 L C 2.530 179.405 176.870 0.008 0.000 1.076 160 L CA 2.033 56.905 54.840 0.053 0.000 0.749 160 L CB -0.457 41.622 42.059 0.034 0.000 0.893 160 L HN 0.409 nan 8.230 nan 0.000 0.432 161 E N -0.152 120.045 120.200 -0.004 0.000 2.072 161 E HA -0.217 4.133 4.350 0.000 0.000 0.191 161 E C 2.196 178.797 176.600 0.002 0.000 0.985 161 E CA 1.063 57.458 56.400 -0.010 0.000 0.801 161 E CB 0.019 29.709 29.700 -0.016 0.000 0.750 161 E HN 0.462 nan 8.360 nan 0.000 0.452 162 A N 0.457 123.289 122.820 0.020 0.000 1.873 162 A HA -0.125 4.195 4.320 0.000 0.000 0.215 162 A C 2.407 180.010 177.584 0.030 0.000 1.186 162 A CA 1.402 53.460 52.037 0.034 0.000 0.616 162 A CB -0.743 18.291 19.000 0.058 0.000 0.823 162 A HN 0.221 nan 8.150 nan 0.000 0.442 163 V N -0.178 119.747 119.914 0.019 0.000 2.407 163 V HA -0.233 3.887 4.120 0.000 0.000 0.248 163 V C 2.741 178.770 176.094 -0.108 0.000 1.055 163 V CA 2.472 64.738 62.300 -0.057 0.000 1.049 163 V CB -1.197 30.540 31.823 -0.145 0.000 0.662 163 V HN 0.613 nan 8.190 nan 0.000 0.455 164 T N -0.457 114.055 114.554 -0.069 0.000 2.746 164 T HA -0.203 4.147 4.350 0.000 0.000 0.267 164 T C 1.940 176.622 174.700 -0.031 0.000 1.039 164 T CA 1.559 63.624 62.100 -0.058 0.000 1.142 164 T CB -0.168 68.677 68.868 -0.038 0.000 0.866 164 T HN 0.497 nan 8.240 nan 0.000 0.444 165 K N 0.670 121.063 120.400 -0.011 0.000 2.062 165 K HA -0.021 4.299 4.320 0.000 0.000 0.205 165 K C 2.414 179.024 176.600 0.017 0.000 1.051 165 K CA 0.928 57.218 56.287 0.004 0.000 0.941 165 K CB -0.102 32.403 32.500 0.009 0.000 0.719 165 K HN 0.397 nan 8.250 nan 0.000 0.440 166 E N 1.302 121.520 120.200 0.030 0.000 2.058 166 E HA -0.208 4.142 4.350 0.000 0.000 0.194 166 E C 1.943 178.581 176.600 0.064 0.000 0.997 166 E CA 1.184 57.620 56.400 0.060 0.000 0.801 166 E CB -0.016 29.746 29.700 0.103 0.000 0.746 166 E HN 0.232 nan 8.360 nan 0.000 0.450 167 I N 0.763 121.359 120.570 0.042 0.000 2.226 167 I HA -0.247 3.923 4.170 0.000 0.000 0.245 167 I C 2.206 178.341 176.117 0.031 0.000 1.100 167 I CA 1.314 62.641 61.300 0.046 0.000 1.374 167 I CB -0.258 37.735 38.000 -0.012 0.000 1.057 167 I HN 0.140 nan 8.210 nan 0.000 0.413 168 E N 0.150 120.358 120.200 0.013 0.000 2.150 168 E HA -0.175 4.175 4.350 0.000 0.000 0.193 168 E C 2.040 178.650 176.600 0.017 0.000 0.985 168 E CA 1.833 58.240 56.400 0.011 0.000 0.814 168 E CB -0.054 29.647 29.700 0.002 0.000 0.752 168 E HN 0.597 nan 8.360 nan 0.000 0.466 169 T N -2.610 111.958 114.554 0.023 0.000 3.037 169 T HA 0.004 4.354 4.350 0.000 0.000 0.251 169 T C 1.872 176.589 174.700 0.030 0.000 1.079 169 T CA 0.973 63.087 62.100 0.024 0.000 1.067 169 T CB 0.230 69.112 68.868 0.023 0.000 0.948 169 T HN 0.166 nan 8.240 nan 0.000 0.496 170 T N -3.085 111.492 114.554 0.039 0.000 2.975 170 T HA 0.503 4.853 4.350 0.000 0.000 0.261 170 T C 1.867 176.595 174.700 0.047 0.000 0.984 170 T CA 0.701 62.827 62.100 0.043 0.000 0.911 170 T CB -0.024 68.876 68.868 0.052 0.000 1.127 170 T HN 0.878 nan 8.240 nan 0.000 0.514 171 G N 0.330 109.160 108.800 0.050 0.000 2.159 171 G HA2 -0.166 3.794 3.960 0.000 0.000 0.256 171 G HA3 -0.166 3.794 3.960 0.000 0.000 0.256 171 G C 0.186 175.132 174.900 0.076 0.000 0.977 171 G CA 0.633 45.764 45.100 0.052 0.000 0.652 171 G HN 1.091 nan 8.290 nan 0.000 0.531 172 T N -1.593 113.025 114.554 0.108 0.000 2.658 172 T HA 0.644 4.994 4.350 0.000 0.000 0.305 172 T C -1.743 173.115 174.700 0.264 0.000 1.551 172 T CA 0.455 62.654 62.100 0.166 0.000 0.985 172 T CB 1.221 70.127 68.868 0.064 0.000 1.731 172 T HN 1.702 nan 8.240 nan 0.000 0.486 173 Y N -0.355 119.950 120.300 0.009 0.000 2.656 173 Y HA 0.799 5.349 4.550 0.000 0.000 0.334 173 Y C -1.589 174.322 175.900 0.019 0.000 1.179 173 Y CA -1.198 56.916 58.100 0.023 0.000 1.050 173 Y CB 0.887 39.374 38.460 0.044 0.000 1.308 173 Y HN 0.430 nan 8.280 nan 0.000 0.456 174 Q N 2.495 122.271 119.800 -0.039 0.000 2.312 174 Q HA 0.514 4.854 4.340 0.000 0.000 0.263 174 Q C -0.801 175.169 176.000 -0.050 0.000 0.995 174 Q CA -0.769 54.967 55.803 -0.111 0.000 0.853 174 Q CB 2.882 31.615 28.738 -0.008 0.000 1.300 174 Q HN 0.853 nan 8.270 nan 0.000 0.448 175 L N 1.507 122.672 121.223 -0.096 0.000 2.418 175 L HA 0.309 4.649 4.340 0.000 0.000 0.265 175 L C 1.125 178.006 176.870 0.018 0.000 1.143 175 L CA -0.404 54.437 54.840 0.000 0.000 0.809 175 L CB 0.711 42.754 42.059 -0.027 0.000 1.124 175 L HN 0.691 nan 8.230 nan 0.000 0.456 176 T N -1.187 113.378 114.554 0.019 0.000 2.816 176 T HA 0.140 4.490 4.350 0.000 0.000 0.282 176 T C 0.890 175.583 174.700 -0.012 0.000 0.993 176 T CA -0.708 61.399 62.100 0.012 0.000 0.994 176 T CB 1.087 69.964 68.868 0.015 0.000 1.025 176 T HN 0.462 nan 8.240 nan 0.000 0.529 177 L N 0.566 121.789 121.223 0.000 0.000 2.017 177 L HA -0.023 4.317 4.340 0.000 0.000 0.208 177 L C 2.109 178.983 176.870 0.007 0.000 1.073 177 L CA 1.944 56.778 54.840 -0.010 0.000 0.745 177 L CB -1.129 40.927 42.059 -0.005 0.000 0.894 177 L HN 0.728 nan 8.230 nan 0.000 0.432 178 D N -0.338 120.087 120.400 0.041 0.000 2.149 178 D HA -0.204 4.436 4.640 0.000 0.000 0.198 178 D C 2.066 178.423 176.300 0.094 0.000 0.990 178 D CA 1.492 55.560 54.000 0.113 0.000 0.839 178 D CB 0.076 41.004 40.800 0.214 0.000 0.948 178 D HN 0.555 nan 8.370 nan 0.000 0.460 179 E N 0.004 120.108 120.200 -0.160 0.000 2.072 179 E HA -0.144 4.206 4.350 0.000 0.000 0.191 179 E C 2.063 178.750 176.600 0.145 0.000 0.985 179 E CA 0.261 56.489 56.400 -0.288 0.000 0.801 179 E CB -0.030 29.469 29.700 -0.335 0.000 0.750 179 E HN 0.092 nan 8.360 nan 0.000 0.452 180 L N 1.127 122.365 121.223 0.025 0.000 2.046 180 L HA -0.145 4.195 4.340 0.000 0.000 0.208 180 L C 1.975 178.835 176.870 -0.017 0.000 1.077 180 L CA 1.529 56.336 54.840 -0.054 0.000 0.747 180 L CB -0.260 41.715 42.059 -0.139 0.000 0.896 180 L HN 0.128 nan 8.230 nan 0.000 0.432 181 I N -1.126 119.462 120.570 0.030 0.000 2.163 181 I HA -0.335 3.835 4.170 0.000 0.000 0.243 181 I C 2.418 178.612 176.117 0.128 0.000 1.085 181 I CA 1.851 63.175 61.300 0.040 0.000 1.347 181 I CB -0.507 37.522 38.000 0.048 0.000 1.044 181 I HN 0.351 nan 8.210 nan 0.000 0.408 182 F N 1.923 121.928 119.950 0.092 0.000 2.126 182 F HA -0.249 4.278 4.527 0.000 0.000 0.299 182 F C 2.445 178.345 175.800 0.167 0.000 1.096 182 F CA 1.531 59.625 58.000 0.156 0.000 1.255 182 F CB -0.331 38.818 39.000 0.247 0.000 0.997 182 F HN -0.000 nan 8.300 nan 0.000 0.479 183 A N 0.048 122.971 122.820 0.171 0.000 1.902 183 A HA -0.191 4.129 4.320 0.000 0.000 0.217 183 A C 2.277 179.763 177.584 -0.165 0.000 1.181 183 A CA 2.467 54.507 52.037 0.004 0.000 0.623 183 A CB -1.659 17.324 19.000 -0.030 0.000 0.818 183 A HN 0.560 nan 8.150 nan 0.000 0.443 184 T N -1.865 112.617 114.554 -0.119 0.000 2.821 184 T HA -0.119 4.231 4.350 0.000 0.000 0.267 184 T C 1.817 176.549 174.700 0.053 0.000 1.046 184 T CA 1.635 63.691 62.100 -0.073 0.000 1.139 184 T CB -0.275 68.567 68.868 -0.043 0.000 0.871 184 T HN 0.511 nan 8.240 nan 0.000 0.454 185 K N 0.102 120.542 120.400 0.068 0.000 2.062 185 K HA 0.113 4.433 4.320 0.000 0.000 0.205 185 K C 2.539 179.223 176.600 0.140 0.000 1.051 185 K CA 1.144 57.576 56.287 0.243 0.000 0.941 185 K CB -0.202 32.444 32.500 0.243 0.000 0.719 185 K HN 0.220 nan 8.250 nan 0.000 0.440 186 M N 0.496 119.992 119.600 -0.175 0.000 2.086 186 M HA -0.097 4.383 4.480 0.000 0.000 0.261 186 M C 2.447 178.610 176.300 -0.229 0.000 1.067 186 M CA 1.515 56.614 55.300 -0.336 0.000 1.116 186 M CB -1.085 31.202 32.600 -0.521 0.000 1.348 186 M HN 0.164 nan 8.290 nan 0.000 0.407 187 A N -0.735 121.936 122.820 -0.248 0.000 1.940 187 A HA -0.228 4.092 4.320 0.000 0.000 0.219 187 A C 2.014 179.528 177.584 -0.116 0.000 1.176 187 A CA 1.638 53.426 52.037 -0.414 0.000 0.631 187 A CB -1.140 17.239 19.000 -1.036 0.000 0.814 187 A HN 0.696 nan 8.150 nan 0.000 0.446 188 W N 0.741 121.997 121.300 -0.074 0.000 2.407 188 W HA -0.070 4.590 4.660 0.000 0.000 0.305 188 W C 2.311 178.756 176.519 -0.124 0.000 1.196 188 W CA 1.315 58.634 57.345 -0.043 0.000 1.311 188 W CB -0.682 28.751 29.460 -0.044 0.000 1.135 188 W HN 0.363 nan 8.180 nan 0.000 0.514 189 R N 0.389 120.817 120.500 -0.120 0.000 2.127 189 R HA -0.183 4.157 4.340 0.000 0.000 0.238 189 R C 1.279 177.418 176.300 -0.268 0.000 1.134 189 R CA 1.817 57.662 56.100 -0.425 0.000 0.975 189 R CB -0.515 29.307 30.300 -0.798 0.000 0.865 189 R HN 0.049 nan 8.270 nan 0.000 0.447 190 N N 0.102 118.688 118.700 -0.189 0.000 2.383 190 N HA 0.055 4.795 4.740 0.000 0.000 0.192 190 N C -0.726 174.713 175.510 -0.117 0.000 1.141 190 N CA 0.487 53.464 53.050 -0.122 0.000 0.851 190 N CB 0.925 39.383 38.487 -0.048 0.000 0.976 190 N HN 0.165 nan 8.380 nan 0.000 0.465 191 A N 2.240 124.976 122.820 -0.141 0.000 2.539 191 A HA 0.234 4.554 4.320 0.000 0.000 0.306 191 A C -1.038 176.469 177.584 -0.128 0.000 1.392 191 A CA -1.093 50.813 52.037 -0.219 0.000 1.060 191 A CB 0.405 19.331 19.000 -0.125 0.000 1.134 191 A HN 0.010 nan 8.150 nan 0.000 0.542 192 P HA -0.150 nan 4.420 nan 0.000 0.225 192 P C 0.786 178.025 177.300 -0.101 0.000 1.148 192 P CA 1.030 64.079 63.100 -0.085 0.000 0.779 192 P CB 0.211 31.866 31.700 -0.075 0.000 0.780 193 R N -1.443 118.957 120.500 -0.166 0.000 2.359 193 R HA 0.165 4.505 4.340 0.000 0.000 0.231 193 R C 0.405 176.701 176.300 -0.005 0.000 0.913 193 R CA -0.185 55.841 56.100 -0.123 0.000 1.075 193 R CB -0.170 29.854 30.300 -0.459 0.000 1.087 193 R HN 0.150 nan 8.270 nan 0.000 0.515 194 C N 0.782 120.052 119.300 -0.051 0.000 2.264 194 C HA 0.340 4.800 4.460 0.000 0.000 0.324 194 C C 1.698 176.629 174.990 -0.098 0.000 1.267 194 C CA -0.855 58.158 59.018 -0.008 0.000 1.618 194 C CB -0.515 27.279 27.740 0.089 0.000 2.278 194 C HN 0.570 nan 8.230 nan 0.000 0.499 195 I N 4.280 124.758 120.570 -0.152 0.000 3.251 195 I HA 0.154 4.324 4.170 0.000 0.000 0.277 195 I C 1.896 178.030 176.117 0.028 0.000 1.268 195 I CA 1.265 62.407 61.300 -0.263 0.000 1.449 195 I CB 0.128 37.998 38.000 -0.217 0.000 1.083 195 I HN 0.912 nan 8.210 nan 0.000 0.464 196 G N 0.034 108.859 108.800 0.042 0.000 3.233 196 G HA2 -0.007 3.953 3.960 0.000 0.000 0.227 196 G HA3 -0.007 3.953 3.960 0.000 0.000 0.227 196 G C 1.319 176.205 174.900 -0.024 0.000 1.175 196 G CA -0.345 44.780 45.100 0.043 0.000 0.781 196 G HN 0.273 nan 8.290 nan 0.000 0.542 197 R N -0.228 120.203 120.500 -0.115 0.000 2.355 197 R HA 0.040 4.380 4.340 0.000 0.000 0.219 197 R C 1.997 177.785 176.300 -0.854 0.000 1.107 197 R CA 0.332 56.094 56.100 -0.565 0.000 1.021 197 R CB -0.205 29.814 30.300 -0.468 0.000 0.852 197 R HN 0.462 nan 8.270 nan 0.000 0.475 198 I N 0.757 121.001 120.570 -0.544 0.000 2.756 198 I HA -0.225 3.945 4.170 0.000 0.000 0.262 198 I C 1.323 177.300 176.117 -0.234 0.000 1.225 198 I CA 1.148 62.286 61.300 -0.269 0.000 1.472 198 I CB 0.158 38.147 38.000 -0.018 0.000 1.094 198 I HN 0.185 nan 8.210 nan 0.000 0.454 199 Q N 0.572 120.155 119.800 -0.361 0.000 2.403 199 Q HA -0.109 4.231 4.340 0.000 0.000 0.203 199 Q C 1.649 177.128 176.000 -0.869 0.000 0.932 199 Q CA 0.434 56.011 55.803 -0.378 0.000 0.945 199 Q CB -0.230 28.452 28.738 -0.093 0.000 1.045 199 Q HN 0.779 nan 8.270 nan 0.000 0.511 200 W N 1.367 121.816 121.300 -1.418 0.000 2.292 200 W HA -0.252 4.408 4.660 0.000 0.000 0.304 200 W C 1.179 177.387 176.519 -0.519 0.000 1.228 200 W CA 1.639 58.049 57.345 -1.558 0.000 1.241 200 W CB -1.309 27.503 29.460 -1.080 0.000 1.142 200 W HN 0.174 nan 8.180 nan 0.000 0.520 201 S N 0.535 115.363 115.700 -1.454 0.000 2.593 201 S HA 0.045 4.515 4.470 0.000 0.000 0.217 201 S C 0.285 174.618 174.600 -0.445 0.000 0.966 201 S CA -0.126 57.400 58.200 -1.123 0.000 0.914 201 S CB -0.697 61.597 63.200 -1.510 0.000 0.776 201 S HN 0.132 nan 8.310 nan 0.000 0.523 202 N N 1.870 120.424 118.700 -0.244 0.000 2.816 202 N HA 0.521 5.261 4.740 0.000 0.000 0.236 202 N C -1.507 174.093 175.510 0.150 0.000 1.076 202 N CA -0.227 52.804 53.050 -0.030 0.000 0.902 202 N CB 1.365 39.864 38.487 0.020 0.000 1.149 202 N HN 0.355 nan 8.380 nan 0.000 0.506 203 L N 1.627 122.898 121.223 0.080 0.000 2.516 203 L HA 0.313 4.653 4.340 0.000 0.000 0.267 203 L C -0.806 176.007 176.870 -0.095 0.000 0.957 203 L CA -0.591 54.280 54.840 0.052 0.000 0.860 203 L CB 2.058 44.198 42.059 0.134 0.000 1.265 203 L HN 0.205 nan 8.230 nan 0.000 0.403 204 Q N 2.943 122.630 119.800 -0.188 0.000 2.286 204 Q HA 0.590 4.930 4.340 0.000 0.000 0.257 204 Q C -1.613 174.012 176.000 -0.624 0.000 0.941 204 Q CA -0.035 55.499 55.803 -0.449 0.000 0.912 204 Q CB 1.453 29.807 28.738 -0.640 0.000 1.192 204 Q HN 0.532 nan 8.270 nan 0.000 0.410 205 V N 5.999 125.537 119.914 -0.628 0.000 2.378 205 V HA 0.422 4.542 4.120 0.000 0.000 0.288 205 V C -0.999 174.724 176.094 -0.619 0.000 1.016 205 V CA -0.582 61.403 62.300 -0.526 0.000 0.840 205 V CB 0.705 32.363 31.823 -0.275 0.000 0.994 205 V HN 0.662 nan 8.190 nan 0.000 0.431 206 F N 2.666 122.456 119.950 -0.267 0.000 2.361 206 F HA 0.384 4.911 4.527 0.000 0.000 0.364 206 F C 0.460 176.072 175.800 -0.313 0.000 1.120 206 F CA -1.232 56.604 58.000 -0.273 0.000 1.102 206 F CB 1.042 39.877 39.000 -0.275 0.000 1.183 206 F HN 0.427 nan 8.300 nan 0.000 0.476 207 D N 3.288 123.629 120.400 -0.098 0.000 2.402 207 D HA 0.363 5.003 4.640 0.000 0.000 0.235 207 D C 0.214 176.355 176.300 -0.265 0.000 1.226 207 D CA 0.096 53.989 54.000 -0.178 0.000 0.918 207 D CB 0.856 41.589 40.800 -0.112 0.000 1.043 207 D HN 0.584 nan 8.370 nan 0.000 0.506 208 A N 4.504 127.040 122.820 -0.474 0.000 2.708 208 A HA 0.174 4.494 4.320 0.000 0.000 0.293 208 A C 1.653 179.023 177.584 -0.356 0.000 1.303 208 A CA -0.415 51.221 52.037 -0.669 0.000 0.949 208 A CB -0.035 18.142 19.000 -1.372 0.000 1.121 208 A HN 0.527 nan 8.150 nan 0.000 0.542 209 R N 0.820 121.193 120.500 -0.212 0.000 2.237 209 R HA -0.096 4.244 4.340 0.000 0.000 0.219 209 R C 1.306 177.549 176.300 -0.094 0.000 1.080 209 R CA 1.245 57.274 56.100 -0.118 0.000 0.995 209 R CB 0.024 30.299 30.300 -0.042 0.000 0.875 209 R HN 0.737 nan 8.270 nan 0.000 0.462 210 N N 0.025 118.688 118.700 -0.060 0.000 2.353 210 N HA -0.069 4.671 4.740 0.000 0.000 0.185 210 N C 0.385 175.926 175.510 0.052 0.000 1.098 210 N CA -0.116 52.935 53.050 0.001 0.000 0.872 210 N CB -0.480 38.023 38.487 0.027 0.000 0.970 210 N HN 0.008 nan 8.380 nan 0.000 0.467 211 C N 0.884 120.216 119.300 0.052 0.000 2.563 211 C HA 0.184 4.644 4.460 0.000 0.000 0.411 211 C C 1.849 176.994 174.990 0.258 0.000 1.386 211 C CA 0.541 59.684 59.018 0.208 0.000 1.703 211 C CB -0.572 27.367 27.740 0.333 0.000 2.596 211 C HN 0.597 nan 8.230 nan 0.000 0.605 212 S N 1.840 117.733 115.700 0.322 0.000 2.619 212 S HA 0.221 4.691 4.470 0.000 0.000 0.238 212 S C 0.555 175.332 174.600 0.294 0.000 1.068 212 S CA 0.678 59.079 58.200 0.334 0.000 0.926 212 S CB 0.045 63.360 63.200 0.192 0.000 0.864 212 S HN 1.042 nan 8.310 nan 0.000 0.493 213 T N -1.747 112.957 114.554 0.250 0.000 2.907 213 T HA 0.807 5.157 4.350 0.000 0.000 0.290 213 T C 1.167 175.951 174.700 0.140 0.000 1.066 213 T CA -0.114 62.077 62.100 0.151 0.000 1.012 213 T CB 1.230 70.171 68.868 0.121 0.000 1.184 213 T HN 0.068 nan 8.240 nan 0.000 0.522 214 A N 0.422 123.294 122.820 0.088 0.000 1.902 214 A HA -0.093 4.227 4.320 0.000 0.000 0.217 214 A C 2.299 179.889 177.584 0.010 0.000 1.181 214 A CA 2.182 54.269 52.037 0.083 0.000 0.623 214 A CB -1.240 17.890 19.000 0.217 0.000 0.818 214 A HN 0.884 nan 8.150 nan 0.000 0.443 215 Q N 0.190 120.068 119.800 0.129 0.000 2.124 215 Q HA -0.175 4.165 4.340 0.000 0.000 0.202 215 Q C 1.752 177.789 176.000 0.061 0.000 0.977 215 Q CA 2.277 58.136 55.803 0.094 0.000 0.850 215 Q CB -0.361 28.486 28.738 0.182 0.000 0.901 215 Q HN 0.765 nan 8.270 nan 0.000 0.429 216 E N -0.620 119.640 120.200 0.100 0.000 2.107 216 E HA -0.134 4.216 4.350 0.000 0.000 0.191 216 E C 2.017 178.738 176.600 0.203 0.000 0.982 216 E CA 1.054 57.525 56.400 0.119 0.000 0.809 216 E CB -0.131 29.685 29.700 0.193 0.000 0.756 216 E HN 0.419 nan 8.360 nan 0.000 0.459 217 M N 0.126 119.853 119.600 0.212 0.000 2.065 217 M HA -0.186 4.294 4.480 0.000 0.000 0.259 217 M C 2.196 178.558 176.300 0.104 0.000 1.069 217 M CA 1.436 56.856 55.300 0.200 0.000 1.110 217 M CB -0.237 32.297 32.600 -0.111 0.000 1.328 217 M HN 0.134 nan 8.290 nan 0.000 0.405 218 F N 1.150 120.921 119.950 -0.298 0.000 2.120 218 F HA -0.296 4.231 4.527 0.000 0.000 0.300 218 F C 2.235 177.920 175.800 -0.191 0.000 1.095 218 F CA 1.928 59.676 58.000 -0.421 0.000 1.249 218 F CB -0.455 37.950 39.000 -0.993 0.000 0.995 218 F HN 0.205 nan 8.300 nan 0.000 0.480 219 Q N -1.142 118.505 119.800 -0.255 0.000 2.119 219 Q HA -0.200 4.140 4.340 0.000 0.000 0.201 219 Q C 2.166 177.984 176.000 -0.303 0.000 0.972 219 Q CA 1.455 57.053 55.803 -0.341 0.000 0.847 219 Q CB -0.401 28.203 28.738 -0.224 0.000 0.903 219 Q HN 0.537 nan 8.270 nan 0.000 0.433 220 H N 0.284 119.305 119.070 -0.082 0.000 2.357 220 H HA -0.039 4.517 4.556 0.000 0.000 0.301 220 H C 2.141 177.421 175.328 -0.079 0.000 1.082 220 H CA 1.133 57.141 56.048 -0.068 0.000 1.342 220 H CB -0.011 29.793 29.762 0.070 0.000 1.389 220 H HN 0.234 nan 8.280 nan 0.000 0.511 221 I N -0.093 120.541 120.570 0.108 0.000 2.226 221 I HA -0.297 3.873 4.170 0.000 0.000 0.245 221 I C 2.674 178.718 176.117 -0.123 0.000 1.100 221 I CA 0.820 62.127 61.300 0.011 0.000 1.374 221 I CB -0.235 37.757 38.000 -0.015 0.000 1.057 221 I HN 0.212 nan 8.210 nan 0.000 0.413 222 C N 0.204 119.322 119.300 -0.303 0.000 2.429 222 C HA -0.132 4.328 4.460 0.000 0.000 0.277 222 C C 2.969 177.851 174.990 -0.180 0.000 1.262 222 C CA 0.634 59.461 59.018 -0.317 0.000 1.733 222 C CB -1.092 26.330 27.740 -0.531 0.000 2.010 222 C HN 0.446 nan 8.230 nan 0.000 0.483 223 R N 0.102 120.482 120.500 -0.200 0.000 2.096 223 R HA -0.143 4.197 4.340 0.000 0.000 0.235 223 R C 2.031 178.225 176.300 -0.177 0.000 1.127 223 R CA 1.850 57.821 56.100 -0.215 0.000 0.968 223 R CB -0.738 29.363 30.300 -0.332 0.000 0.861 223 R HN 0.781 nan 8.270 nan 0.000 0.440 224 H N -0.077 118.841 119.070 -0.254 0.000 2.276 224 H HA -0.024 4.532 4.556 0.000 0.000 0.301 224 H C 2.250 177.615 175.328 0.062 0.000 1.073 224 H CA 2.080 58.078 56.048 -0.082 0.000 1.311 224 H CB -0.091 29.665 29.762 -0.010 0.000 1.379 224 H HN 0.119 nan 8.280 nan 0.000 0.494 225 I N 0.271 120.974 120.570 0.222 0.000 2.248 225 I HA -0.271 3.899 4.170 0.000 0.000 0.248 225 I C 2.400 178.587 176.117 0.117 0.000 1.107 225 I CA 0.926 62.307 61.300 0.136 0.000 1.373 225 I CB -0.188 37.815 38.000 0.006 0.000 1.055 225 I HN 0.345 nan 8.210 nan 0.000 0.418 226 L N -0.056 121.211 121.223 0.073 0.000 2.072 226 L HA -0.233 4.107 4.340 0.000 0.000 0.205 226 L C 2.461 179.376 176.870 0.076 0.000 1.079 226 L CA 1.770 56.639 54.840 0.049 0.000 0.752 226 L CB -0.847 41.218 42.059 0.009 0.000 0.906 226 L HN 0.255 nan 8.230 nan 0.000 0.436 227 Y N 0.044 120.364 120.300 0.033 0.000 2.163 227 Y HA -0.141 4.409 4.550 0.000 0.000 0.288 227 Y C 2.349 178.314 175.900 0.108 0.000 1.136 227 Y CA 1.889 60.040 58.100 0.084 0.000 1.147 227 Y CB -0.480 38.084 38.460 0.173 0.000 0.987 227 Y HN 0.208 nan 8.280 nan 0.000 0.509 228 A N -0.620 122.326 122.820 0.209 0.000 1.930 228 A HA -0.140 4.180 4.320 0.000 0.000 0.217 228 A C 2.188 179.809 177.584 0.061 0.000 1.175 228 A CA 2.122 54.251 52.037 0.154 0.000 0.627 228 A CB -1.286 17.905 19.000 0.318 0.000 0.815 228 A HN 0.519 nan 8.150 nan 0.000 0.443 229 T N -0.094 114.500 114.554 0.067 0.000 2.737 229 T HA -0.128 4.222 4.350 0.000 0.000 0.265 229 T C 1.173 175.872 174.700 -0.002 0.000 1.038 229 T CA 1.362 63.494 62.100 0.053 0.000 1.144 229 T CB -0.411 68.489 68.868 0.053 0.000 0.866 229 T HN 0.635 nan 8.240 nan 0.000 0.434 230 N N 1.320 119.986 118.700 -0.057 0.000 2.710 230 N HA -0.263 4.477 4.740 0.000 0.000 0.249 230 N C 0.054 175.535 175.510 -0.048 0.000 1.059 230 N CA 1.029 54.024 53.050 -0.091 0.000 0.720 230 N CB -1.814 36.578 38.487 -0.158 0.000 0.983 230 N HN 0.460 nan 8.380 nan 0.000 0.544 231 N N -1.935 116.750 118.700 -0.025 0.000 2.776 231 N HA -0.185 4.555 4.740 0.000 0.000 0.250 231 N C 0.905 176.403 175.510 -0.020 0.000 1.112 231 N CA 2.457 55.495 53.050 -0.020 0.000 0.733 231 N CB -1.285 37.187 38.487 -0.024 0.000 1.097 231 N HN 1.292 nan 8.380 nan 0.000 0.558 232 G N -0.983 107.814 108.800 -0.006 0.000 2.254 232 G HA2 -0.315 3.645 3.960 0.000 0.000 0.225 232 G HA3 -0.315 3.645 3.960 0.000 0.000 0.225 232 G C 0.029 174.927 174.900 -0.004 0.000 1.003 232 G CA 0.189 45.289 45.100 0.001 0.000 0.622 232 G HN 0.677 nan 8.290 nan 0.000 0.507 233 N N 2.122 120.806 118.700 -0.028 0.000 3.124 233 N HA 0.319 5.059 4.740 0.000 0.000 0.284 233 N C 0.919 176.409 175.510 -0.034 0.000 1.209 233 N CA -0.595 52.422 53.050 -0.054 0.000 1.149 233 N CB -0.475 37.974 38.487 -0.063 0.000 1.434 233 N HN 0.335 nan 8.380 nan 0.000 0.529 234 I N 1.513 122.094 120.570 0.018 0.000 2.919 234 I HA -0.139 4.031 4.170 0.000 0.000 0.303 234 I C 0.867 177.100 176.117 0.194 0.000 1.221 234 I CA 0.885 62.266 61.300 0.135 0.000 1.444 234 I CB -0.304 37.873 38.000 0.295 0.000 1.331 234 I HN 0.305 nan 8.210 nan 0.000 0.572 235 R N 3.711 124.314 120.500 0.171 0.000 2.621 235 R HA 0.418 4.758 4.340 0.000 0.000 0.292 235 R C -0.562 175.874 176.300 0.226 0.000 0.969 235 R CA -0.670 55.541 56.100 0.184 0.000 0.887 235 R CB 2.025 32.295 30.300 -0.050 0.000 1.180 235 R HN 0.549 nan 8.270 nan 0.000 0.450 236 S N 1.377 117.200 115.700 0.204 0.000 2.523 236 S HA 0.620 5.090 4.470 0.000 0.000 0.275 236 S C -0.499 174.109 174.600 0.013 0.000 1.281 236 S CA -0.340 57.881 58.200 0.035 0.000 1.050 236 S CB 1.409 64.543 63.200 -0.110 0.000 0.937 236 S HN 0.692 nan 8.310 nan 0.000 0.492 237 A N 2.964 125.756 122.820 -0.046 0.000 2.602 237 A HA 0.872 5.192 4.320 0.000 0.000 0.290 237 A C -1.368 176.152 177.584 -0.107 0.000 1.114 237 A CA -0.676 51.243 52.037 -0.198 0.000 0.683 237 A CB 1.178 19.994 19.000 -0.306 0.000 1.281 237 A HN 0.799 nan 8.150 nan 0.000 0.416 238 I N -0.061 120.419 120.570 -0.149 0.000 2.827 238 I HA 0.638 4.808 4.170 0.000 0.000 0.298 238 I C -1.361 174.798 176.117 0.069 0.000 1.235 238 I CA -0.155 61.210 61.300 0.109 0.000 1.021 238 I CB 2.457 40.471 38.000 0.023 0.000 1.259 238 I HN 0.604 nan 8.210 nan 0.000 0.427 239 T N 5.991 120.656 114.554 0.186 0.000 2.809 239 T HA 0.453 4.803 4.350 0.000 0.000 0.284 239 T C -0.805 173.738 174.700 -0.263 0.000 0.992 239 T CA -0.357 61.725 62.100 -0.029 0.000 0.957 239 T CB 1.590 70.455 68.868 -0.005 0.000 0.942 239 T HN 0.265 nan 8.240 nan 0.000 0.439 240 V N 5.016 124.703 119.914 -0.380 0.000 2.350 240 V HA 0.478 4.598 4.120 0.000 0.000 0.276 240 V C -0.359 175.472 176.094 -0.439 0.000 1.028 240 V CA -0.719 61.377 62.300 -0.340 0.000 0.860 240 V CB 0.049 31.642 31.823 -0.382 0.000 0.990 240 V HN 0.749 nan 8.190 nan 0.000 0.453 241 F N 5.003 124.926 119.950 -0.044 0.000 2.375 241 F HA 0.488 5.015 4.527 0.000 0.000 0.317 241 F C -1.805 173.910 175.800 -0.141 0.000 1.124 241 F CA -2.486 55.418 58.000 -0.161 0.000 1.050 241 F CB 0.483 39.406 39.000 -0.130 0.000 1.314 241 F HN 0.303 nan 8.300 nan 0.000 0.511 242 P HA -0.057 nan 4.420 nan 0.000 0.263 242 P C -1.052 176.174 177.300 -0.123 0.000 1.175 242 P CA 0.034 62.976 63.100 -0.262 0.000 0.761 242 P CB 0.205 31.551 31.700 -0.589 0.000 0.794 243 Q N 3.292 122.946 119.800 -0.243 0.000 2.454 243 Q HA 0.089 4.429 4.340 0.000 0.000 0.247 243 Q C 0.175 176.011 176.000 -0.274 0.000 1.028 243 Q CA -0.548 54.873 55.803 -0.636 0.000 0.910 243 Q CB 0.662 28.743 28.738 -1.095 0.000 1.276 243 Q HN 0.341 nan 8.270 nan 0.000 0.489 244 R N 1.037 121.387 120.500 -0.250 0.000 2.489 244 R HA 0.012 4.352 4.340 0.000 0.000 0.287 244 R C 0.203 176.455 176.300 -0.079 0.000 1.053 244 R CA 0.724 56.775 56.100 -0.082 0.000 1.036 244 R CB 0.567 30.823 30.300 -0.073 0.000 0.966 244 R HN 0.928 nan 8.270 nan 0.000 0.432 245 S N 2.569 118.274 115.700 0.010 0.000 2.612 245 S HA -0.047 4.423 4.470 0.000 0.000 0.193 245 S C 0.878 175.499 174.600 0.035 0.000 0.898 245 S CA 0.368 58.581 58.200 0.021 0.000 0.872 245 S CB -0.112 63.127 63.200 0.065 0.000 0.843 245 S HN 0.824 nan 8.310 nan 0.000 0.611 246 D N -0.163 120.284 120.400 0.078 0.000 2.379 246 D HA 0.340 4.980 4.640 0.000 0.000 0.208 246 D C 1.421 177.726 176.300 0.008 0.000 1.065 246 D CA 0.760 54.789 54.000 0.049 0.000 0.848 246 D CB -0.099 40.747 40.800 0.077 0.000 0.949 246 D HN 0.844 nan 8.370 nan 0.000 0.509 247 G N 0.692 109.497 108.800 0.008 0.000 2.194 247 G HA2 -0.304 3.656 3.960 0.000 0.000 0.236 247 G HA3 -0.304 3.656 3.960 0.000 0.000 0.236 247 G C 0.934 175.799 174.900 -0.058 0.000 0.987 247 G CA 0.261 45.349 45.100 -0.020 0.000 0.635 247 G HN 0.427 nan 8.290 nan 0.000 0.520 248 K N -0.078 120.247 120.400 -0.126 0.000 2.374 248 K HA 0.268 4.588 4.320 0.000 0.000 0.202 248 K C 0.436 176.772 176.600 -0.441 0.000 1.040 248 K CA -0.131 55.988 56.287 -0.280 0.000 1.085 248 K CB 0.386 32.664 32.500 -0.368 0.000 0.873 248 K HN 0.442 nan 8.250 nan 0.000 0.539 249 H N 0.818 119.905 119.070 0.028 0.000 2.562 249 H HA 0.183 4.739 4.556 0.000 0.000 0.249 249 H C -0.819 174.558 175.328 0.081 0.000 1.195 249 H CA -0.594 55.476 56.048 0.037 0.000 0.938 249 H CB 0.268 30.068 29.762 0.064 0.000 1.891 249 H HN 0.059 nan 8.280 nan 0.000 0.595 250 D N 0.659 121.138 120.400 0.132 0.000 2.389 250 D HA 0.043 4.683 4.640 0.000 0.000 0.247 250 D C 0.157 176.544 176.300 0.146 0.000 1.128 250 D CA 0.346 54.449 54.000 0.173 0.000 0.884 250 D CB 0.726 41.587 40.800 0.102 0.000 1.194 250 D HN 0.022 nan 8.370 nan 0.000 0.441 251 F N 2.449 122.437 119.950 0.064 0.000 2.404 251 F HA 0.383 4.910 4.527 0.000 0.000 0.345 251 F C 0.993 176.810 175.800 0.029 0.000 1.110 251 F CA -0.237 57.778 58.000 0.025 0.000 1.130 251 F CB 0.837 39.848 39.000 0.018 0.000 1.129 251 F HN -0.125 nan 8.300 nan 0.000 0.500 252 R N 3.268 123.854 120.500 0.144 0.000 2.668 252 R HA 0.522 4.862 4.340 0.000 0.000 0.272 252 R C -1.864 174.546 176.300 0.184 0.000 1.019 252 R CA -1.134 55.062 56.100 0.160 0.000 0.894 252 R CB 2.268 32.677 30.300 0.183 0.000 1.228 252 R HN 0.476 nan 8.270 nan 0.000 0.460 253 L N 1.537 122.855 121.223 0.159 0.000 2.287 253 L HA 0.366 4.706 4.340 0.000 0.000 0.287 253 L C 0.590 177.638 176.870 0.296 0.000 1.022 253 L CA -0.181 54.762 54.840 0.172 0.000 0.814 253 L CB 0.919 43.007 42.059 0.048 0.000 1.217 253 L HN 0.579 nan 8.230 nan 0.000 0.420 254 W N 0.754 122.094 121.300 0.067 0.000 2.595 254 W HA 0.015 4.675 4.660 0.000 0.000 0.257 254 W C 0.747 177.280 176.519 0.022 0.000 1.267 254 W CA -0.423 57.038 57.345 0.193 0.000 1.300 254 W CB -0.981 28.726 29.460 0.412 0.000 1.120 254 W HN 0.495 nan 8.180 nan 0.000 0.618 255 N N -0.345 118.401 118.700 0.077 0.000 2.399 255 N HA 0.051 4.791 4.740 0.000 0.000 0.250 255 N C 1.353 176.679 175.510 -0.306 0.000 1.272 255 N CA 0.873 53.702 53.050 -0.367 0.000 0.928 255 N CB 0.623 39.024 38.487 -0.143 0.000 1.158 255 N HN -0.132 nan 8.380 nan 0.000 0.463 256 S N -0.774 114.705 115.700 -0.369 0.000 2.483 256 S HA 0.131 4.601 4.470 0.000 0.000 0.221 256 S C 0.183 174.670 174.600 -0.188 0.000 1.030 256 S CA 0.156 58.222 58.200 -0.222 0.000 0.925 256 S CB 0.182 63.275 63.200 -0.179 0.000 0.795 256 S HN 0.606 nan 8.310 nan 0.000 0.511 257 Q N -0.325 119.352 119.800 -0.206 0.000 2.379 257 Q HA 0.505 4.845 4.340 0.000 0.000 0.278 257 Q C 0.088 175.949 176.000 -0.231 0.000 1.068 257 Q CA -0.538 55.142 55.803 -0.205 0.000 0.816 257 Q CB 2.159 30.809 28.738 -0.147 0.000 1.387 257 Q HN 0.080 nan 8.270 nan 0.000 0.413 258 L N 0.745 121.821 121.223 -0.245 0.000 1.970 258 L HA -0.059 4.281 4.340 0.000 0.000 0.212 258 L C 0.627 177.340 176.870 -0.261 0.000 1.071 258 L CA 1.503 56.209 54.840 -0.224 0.000 0.751 258 L CB -0.055 41.860 42.059 -0.239 0.000 0.889 258 L HN 0.541 nan 8.230 nan 0.000 0.432 259 I N -0.456 119.884 120.570 -0.383 0.000 2.354 259 I HA 0.325 4.495 4.170 0.000 0.000 0.292 259 I C -0.077 175.393 176.117 -1.077 0.000 0.989 259 I CA -0.299 60.632 61.300 -0.616 0.000 1.188 259 I CB 1.600 39.243 38.000 -0.595 0.000 1.342 259 I HN 0.137 nan 8.210 nan 0.000 0.457 260 R N 4.632 124.592 120.500 -0.900 0.000 2.634 260 R HA 0.409 4.749 4.340 0.000 0.000 0.263 260 R C -1.859 174.158 176.300 -0.472 0.000 1.060 260 R CA -0.646 54.977 56.100 -0.796 0.000 0.898 260 R CB 1.368 31.465 30.300 -0.338 0.000 1.253 260 R HN 0.287 nan 8.270 nan 0.000 0.461 261 Y N 1.092 121.377 120.300 -0.025 0.000 2.301 261 Y HA 0.565 5.115 4.550 0.000 0.000 0.328 261 Y C 0.829 176.739 175.900 0.017 0.000 1.242 261 Y CA -0.188 57.956 58.100 0.073 0.000 1.323 261 Y CB 1.264 39.885 38.460 0.268 0.000 1.266 261 Y HN 0.710 nan 8.280 nan 0.000 0.527 262 A N 1.045 123.958 122.820 0.154 0.000 2.322 262 A HA 0.700 5.020 4.320 0.000 0.000 0.269 262 A C 0.366 177.766 177.584 -0.307 0.000 1.094 262 A CA 0.123 52.057 52.037 -0.171 0.000 0.807 262 A CB -0.016 18.816 19.000 -0.281 0.000 1.047 262 A HN 0.897 nan 8.150 nan 0.000 0.487 263 G N -0.125 108.394 108.800 -0.468 0.000 2.590 263 G HA2 0.599 4.559 3.960 0.000 0.000 0.310 263 G HA3 0.599 4.559 3.960 0.000 0.000 0.310 263 G C -1.354 173.278 174.900 -0.448 0.000 1.347 263 G CA -0.288 44.606 45.100 -0.344 0.000 0.963 263 G HN 0.543 nan 8.290 nan 0.000 0.494 264 Y N 0.076 120.393 120.300 0.028 0.000 2.499 264 Y HA 0.496 5.046 4.550 0.000 0.000 0.347 264 Y C 0.108 176.048 175.900 0.067 0.000 0.987 264 Y CA -1.236 56.896 58.100 0.054 0.000 1.044 264 Y CB 2.655 41.169 38.460 0.090 0.000 1.245 264 Y HN 0.463 nan 8.280 nan 0.000 0.461 265 Q N 3.169 123.113 119.800 0.239 0.000 2.406 265 Q HA 0.313 4.653 4.340 0.000 0.000 0.242 265 Q C -0.963 175.129 176.000 0.153 0.000 1.036 265 Q CA -0.285 55.608 55.803 0.150 0.000 0.904 265 Q CB 0.309 29.110 28.738 0.106 0.000 1.244 265 Q HN 0.520 nan 8.270 nan 0.000 0.478 266 M N 5.042 124.716 119.600 0.122 0.000 2.226 266 M HA 0.162 4.642 4.480 0.000 0.000 0.324 266 M C -1.493 174.826 176.300 0.031 0.000 1.112 266 M CA -2.188 53.155 55.300 0.072 0.000 1.176 266 M CB -0.321 32.309 32.600 0.049 0.000 1.430 266 M HN 0.397 nan 8.290 nan 0.000 0.462 267 P HA -0.151 nan 4.420 nan 0.000 0.216 267 P C 0.450 177.745 177.300 -0.008 0.000 1.153 267 P CA 1.273 64.363 63.100 -0.017 0.000 0.848 267 P CB -0.094 31.578 31.700 -0.046 0.000 0.787 268 D N -1.296 119.099 120.400 -0.008 0.000 2.368 268 D HA -0.044 4.596 4.640 0.000 0.000 0.250 268 D C 1.375 177.678 176.300 0.006 0.000 1.142 268 D CA 1.036 55.033 54.000 -0.004 0.000 0.925 268 D CB -0.930 39.866 40.800 -0.007 0.000 0.896 268 D HN 0.284 nan 8.370 nan 0.000 0.525 269 G N 0.704 109.512 108.800 0.013 0.000 2.267 269 G HA2 -0.339 3.621 3.960 0.000 0.000 0.257 269 G HA3 -0.339 3.621 3.960 0.000 0.000 0.257 269 G C 0.647 175.562 174.900 0.025 0.000 0.998 269 G CA 0.802 45.914 45.100 0.019 0.000 0.620 269 G HN 0.761 nan 8.290 nan 0.000 0.529 270 T N -0.542 114.027 114.554 0.026 0.000 2.788 270 T HA 0.692 5.042 4.350 0.000 0.000 0.280 270 T C 0.270 174.995 174.700 0.042 0.000 0.984 270 T CA -0.520 61.598 62.100 0.030 0.000 0.972 270 T CB 1.685 70.568 68.868 0.025 0.000 1.039 270 T HN 0.459 nan 8.240 nan 0.000 0.530 271 I N 1.278 121.871 120.570 0.038 0.000 2.378 271 I HA 0.457 4.627 4.170 0.000 0.000 0.291 271 I C 0.391 176.530 176.117 0.036 0.000 0.992 271 I CA -0.736 60.590 61.300 0.044 0.000 1.154 271 I CB 1.378 39.390 38.000 0.020 0.000 1.315 271 I HN 0.794 nan 8.210 nan 0.000 0.448 272 R N 3.335 123.888 120.500 0.088 0.000 2.540 272 R HA 0.637 4.977 4.340 0.000 0.000 0.287 272 R C 0.520 176.852 176.300 0.053 0.000 0.980 272 R CA 0.454 56.606 56.100 0.087 0.000 0.966 272 R CB 1.502 31.901 30.300 0.165 0.000 1.106 272 R HN 0.905 nan 8.270 nan 0.000 0.480 273 G N 2.592 111.351 108.800 -0.069 0.000 2.525 273 G HA2 -0.287 3.673 3.960 0.000 0.000 0.248 273 G HA3 -0.287 3.673 3.960 0.000 0.000 0.248 273 G C -0.944 173.625 174.900 -0.551 0.000 1.238 273 G CA 0.109 45.099 45.100 -0.184 0.000 0.926 273 G HN 0.671 nan 8.290 nan 0.000 0.574 274 D N 1.709 121.917 120.400 -0.321 0.000 2.365 274 D HA 0.570 5.210 4.640 0.000 0.000 0.237 274 D C 1.484 177.722 176.300 -0.103 0.000 1.190 274 D CA 0.793 54.652 54.000 -0.235 0.000 0.867 274 D CB 0.721 41.641 40.800 0.201 0.000 1.050 274 D HN 0.917 nan 8.370 nan 0.000 0.491 275 A N 3.775 126.529 122.820 -0.109 0.000 2.076 275 A HA -0.089 4.231 4.320 0.000 0.000 0.220 275 A C 2.036 179.630 177.584 0.017 0.000 1.160 275 A CA 1.650 53.667 52.037 -0.032 0.000 0.653 275 A CB -0.188 18.802 19.000 -0.016 0.000 0.801 275 A HN 0.608 nan 8.150 nan 0.000 0.455 276 A N -0.310 122.541 122.820 0.051 0.000 1.969 276 A HA -0.002 4.318 4.320 0.000 0.000 0.218 276 A C 2.016 179.645 177.584 0.074 0.000 1.169 276 A CA 1.871 53.955 52.037 0.077 0.000 0.635 276 A CB -0.892 18.177 19.000 0.116 0.000 0.810 276 A HN 0.798 nan 8.150 nan 0.000 0.445 277 T N -2.426 112.168 114.554 0.066 0.000 3.287 277 T HA 0.474 4.824 4.350 0.000 0.000 0.253 277 T C 1.166 175.880 174.700 0.024 0.000 0.975 277 T CA -0.163 61.980 62.100 0.073 0.000 0.912 277 T CB -0.334 68.585 68.868 0.085 0.000 1.071 277 T HN 0.240 nan 8.240 nan 0.000 0.578 278 L N 0.415 121.644 121.223 0.010 0.000 1.961 278 L HA -0.012 4.328 4.340 0.000 0.000 0.210 278 L C 2.963 179.818 176.870 -0.025 0.000 1.072 278 L CA 1.837 56.666 54.840 -0.018 0.000 0.749 278 L CB -0.405 41.657 42.059 0.005 0.000 0.889 278 L HN 0.419 nan 8.230 nan 0.000 0.432 279 E N -0.416 119.781 120.200 -0.004 0.000 2.118 279 E HA -0.278 4.072 4.350 0.000 0.000 0.195 279 E C 2.117 178.640 176.600 -0.129 0.000 0.992 279 E CA 1.268 57.635 56.400 -0.055 0.000 0.804 279 E CB -0.044 29.641 29.700 -0.025 0.000 0.741 279 E HN 0.342 nan 8.360 nan 0.000 0.458 280 F N 1.059 120.871 119.950 -0.230 0.000 2.163 280 F HA -0.113 4.414 4.527 0.000 0.000 0.297 280 F C 2.285 177.956 175.800 -0.215 0.000 1.094 280 F CA 1.652 59.481 58.000 -0.285 0.000 1.290 280 F CB -0.541 38.350 39.000 -0.181 0.000 1.017 280 F HN -0.052 nan 8.300 nan 0.000 0.483 281 T N -0.231 114.199 114.554 -0.207 0.000 2.720 281 T HA -0.278 4.072 4.350 0.000 0.000 0.268 281 T C 1.777 176.355 174.700 -0.203 0.000 1.037 281 T CA 1.712 63.649 62.100 -0.272 0.000 1.144 281 T CB -0.356 68.357 68.868 -0.258 0.000 0.864 281 T HN 0.223 nan 8.240 nan 0.000 0.444 282 Q N 0.549 120.255 119.800 -0.156 0.000 2.096 282 Q HA -0.052 4.288 4.340 0.000 0.000 0.204 282 Q C 2.094 177.997 176.000 -0.161 0.000 0.982 282 Q CA 1.187 56.928 55.803 -0.104 0.000 0.850 282 Q CB -0.668 28.022 28.738 -0.080 0.000 0.901 282 Q HN 0.417 nan 8.270 nan 0.000 0.422 283 L N -0.547 120.504 121.223 -0.285 0.000 2.046 283 L HA -0.170 4.170 4.340 0.000 0.000 0.208 283 L C 2.113 178.817 176.870 -0.277 0.000 1.077 283 L CA 1.712 56.376 54.840 -0.292 0.000 0.747 283 L CB -0.791 41.017 42.059 -0.419 0.000 0.896 283 L HN 0.386 nan 8.230 nan 0.000 0.432 284 C N -0.614 118.434 119.300 -0.420 0.000 2.425 284 C HA -0.116 4.344 4.460 0.000 0.000 0.277 284 C C 2.706 177.690 174.990 -0.009 0.000 1.280 284 C CA 0.703 59.543 59.018 -0.297 0.000 1.744 284 C CB -0.923 26.522 27.740 -0.491 0.000 1.989 284 C HN 0.557 nan 8.230 nan 0.000 0.491 285 I N 1.179 121.769 120.570 0.033 0.000 2.315 285 I HA -0.174 3.996 4.170 0.000 0.000 0.248 285 I C 1.978 178.091 176.117 -0.006 0.000 1.117 285 I CA 1.542 62.886 61.300 0.073 0.000 1.404 285 I CB -0.566 37.473 38.000 0.064 0.000 1.071 285 I HN 0.279 nan 8.210 nan 0.000 0.419 286 D N 0.945 121.313 120.400 -0.053 0.000 2.178 286 D HA -0.110 4.530 4.640 0.000 0.000 0.201 286 D C 1.911 178.153 176.300 -0.095 0.000 0.980 286 D CA 1.173 55.123 54.000 -0.083 0.000 0.842 286 D CB -0.151 40.583 40.800 -0.109 0.000 0.948 286 D HN 0.310 nan 8.370 nan 0.000 0.472 287 L N -0.878 120.297 121.223 -0.081 0.000 2.627 287 L HA 0.270 4.610 4.340 0.000 0.000 0.232 287 L C 1.187 178.023 176.870 -0.057 0.000 1.150 287 L CA 0.186 54.978 54.840 -0.080 0.000 0.917 287 L CB -0.071 41.938 42.059 -0.083 0.000 1.104 287 L HN 0.131 nan 8.230 nan 0.000 0.445 288 G N -0.930 107.852 108.800 -0.030 0.000 2.131 288 G HA2 -0.289 3.671 3.960 0.000 0.000 0.223 288 G HA3 -0.289 3.671 3.960 0.000 0.000 0.223 288 G C -0.327 174.588 174.900 0.024 0.000 0.990 288 G CA -0.440 44.645 45.100 -0.026 0.000 0.671 288 G HN 0.340 nan 8.290 nan 0.000 0.521 289 W N 1.970 123.201 121.300 -0.116 0.000 2.272 289 W HA 0.688 5.348 4.660 0.000 0.000 0.318 289 W C 0.165 176.641 176.519 -0.071 0.000 1.255 289 W CA -1.179 56.107 57.345 -0.099 0.000 1.200 289 W CB 0.799 30.192 29.460 -0.112 0.000 1.170 289 W HN -0.099 nan 8.180 nan 0.000 0.549 290 K N 7.509 127.402 120.400 -0.845 0.000 2.292 290 K HA 0.205 4.525 4.320 0.000 0.000 0.290 290 K C -2.356 173.498 176.600 -1.244 0.000 1.083 290 K CA -1.857 53.965 56.287 -0.774 0.000 0.918 290 K CB 0.311 32.514 32.500 -0.496 0.000 1.089 290 K HN 0.231 nan 8.250 nan 0.000 0.473 291 P HA 0.185 nan 4.420 nan 0.000 0.271 291 P C 0.090 177.029 177.300 -0.602 0.000 1.233 291 P CA -0.030 62.595 63.100 -0.792 0.000 0.764 291 P CB 0.506 31.804 31.700 -0.669 0.000 0.825 292 R N 2.232 122.461 120.500 -0.452 0.000 2.388 292 R HA 0.134 4.474 4.340 0.000 0.000 0.247 292 R C -0.106 176.103 176.300 -0.153 0.000 0.931 292 R CA -0.336 55.652 56.100 -0.187 0.000 1.082 292 R CB -0.415 29.844 30.300 -0.069 0.000 1.135 292 R HN 0.498 nan 8.270 nan 0.000 0.525 293 Y N -0.123 119.788 120.300 -0.648 0.000 2.958 293 Y HA -0.305 4.245 4.550 0.000 0.000 0.212 293 Y C 0.862 176.536 175.900 -0.376 0.000 1.168 293 Y CA 0.508 58.028 58.100 -0.967 0.000 0.896 293 Y CB -1.533 36.557 38.460 -0.616 0.000 1.183 293 Y HN 0.248 nan 8.280 nan 0.000 0.476 294 G N -0.276 108.536 108.800 0.020 0.000 2.600 294 G HA2 0.596 4.556 3.960 0.000 0.000 0.303 294 G HA3 0.596 4.556 3.960 0.000 0.000 0.303 294 G C 0.340 175.349 174.900 0.182 0.000 1.253 294 G CA -1.123 44.050 45.100 0.121 0.000 0.974 294 G HN 0.270 nan 8.290 nan 0.000 0.483 295 R N -0.978 119.499 120.500 -0.038 0.000 2.115 295 R HA 0.076 4.416 4.340 0.000 0.000 0.226 295 R C -0.032 176.003 176.300 -0.441 0.000 1.100 295 R CA 1.022 56.958 56.100 -0.274 0.000 0.980 295 R CB -0.018 29.946 30.300 -0.560 0.000 0.875 295 R HN 0.339 nan 8.270 nan 0.000 0.445 296 F N 0.971 120.906 119.950 -0.024 0.000 2.597 296 F HA 0.263 4.790 4.527 0.000 0.000 0.336 296 F C -0.805 174.971 175.800 -0.040 0.000 1.432 296 F CA -1.530 56.203 58.000 -0.445 0.000 1.120 296 F CB 0.491 39.114 39.000 -0.630 0.000 1.253 296 F HN -0.282 nan 8.300 nan 0.000 0.546 297 D N 1.476 122.095 120.400 0.365 0.000 2.380 297 D HA 0.195 4.835 4.640 0.000 0.000 0.230 297 D C 0.157 176.744 176.300 0.477 0.000 1.154 297 D CA 0.019 54.294 54.000 0.458 0.000 0.859 297 D CB 2.021 43.158 40.800 0.563 0.000 1.045 297 D HN -0.057 nan 8.370 nan 0.000 0.495 298 V N 3.987 124.155 119.914 0.422 0.000 2.509 298 V HA -0.067 4.053 4.120 0.000 0.000 0.297 298 V C 1.113 177.222 176.094 0.026 0.000 1.014 298 V CA -0.038 62.375 62.300 0.188 0.000 1.127 298 V CB -0.117 31.777 31.823 0.118 0.000 0.925 298 V HN 0.356 nan 8.190 nan 0.000 0.480 299 L N 8.572 129.687 121.223 -0.179 0.000 2.473 299 L HA 0.289 4.629 4.340 0.000 0.000 0.268 299 L C -1.689 174.943 176.870 -0.396 0.000 1.215 299 L CA -1.230 53.320 54.840 -0.484 0.000 0.823 299 L CB 0.587 42.463 42.059 -0.305 0.000 1.099 299 L HN 0.479 nan 8.230 nan 0.000 0.483 300 P HA 0.194 nan 4.420 nan 0.000 0.282 300 P C -0.926 176.326 177.300 -0.082 0.000 1.249 300 P CA -0.563 62.366 63.100 -0.285 0.000 0.806 300 P CB 1.020 32.467 31.700 -0.422 0.000 0.984 301 L N 1.980 123.245 121.223 0.071 0.000 2.453 301 L HA 0.163 4.503 4.340 0.000 0.000 0.272 301 L C 0.363 177.330 176.870 0.162 0.000 1.182 301 L CA -0.294 54.629 54.840 0.138 0.000 0.858 301 L CB 0.548 42.731 42.059 0.207 0.000 1.120 301 L HN 0.136 nan 8.230 nan 0.000 0.474 302 V N 5.876 125.895 119.914 0.176 0.000 2.284 302 V HA 0.303 4.423 4.120 0.000 0.000 0.274 302 V C 0.045 176.165 176.094 0.042 0.000 1.023 302 V CA -0.363 61.996 62.300 0.100 0.000 0.808 302 V CB 1.020 32.954 31.823 0.184 0.000 1.035 302 V HN 0.473 nan 8.190 nan 0.000 0.445 303 L N 4.382 125.626 121.223 0.036 0.000 2.275 303 L HA 0.583 4.923 4.340 0.000 0.000 0.288 303 L C 0.099 176.880 176.870 -0.147 0.000 1.046 303 L CA -0.243 54.584 54.840 -0.023 0.000 0.805 303 L CB 1.344 43.410 42.059 0.012 0.000 1.193 303 L HN 0.583 nan 8.230 nan 0.000 0.426 304 Q N 3.099 122.802 119.800 -0.162 0.000 2.340 304 Q HA 0.646 4.986 4.340 0.000 0.000 0.259 304 Q C -1.085 174.764 176.000 -0.251 0.000 0.964 304 Q CA -0.571 55.110 55.803 -0.204 0.000 0.900 304 Q CB 1.777 30.499 28.738 -0.027 0.000 1.228 304 Q HN 0.788 nan 8.270 nan 0.000 0.449 305 A N 3.907 126.518 122.820 -0.348 0.000 2.318 305 A HA 0.371 4.691 4.320 0.000 0.000 0.324 305 A C -0.200 176.903 177.584 -0.801 0.000 1.170 305 A CA -0.346 51.259 52.037 -0.719 0.000 0.810 305 A CB 0.959 19.730 19.000 -0.381 0.000 1.198 305 A HN 0.996 nan 8.150 nan 0.000 0.484 306 D N 1.328 120.795 120.400 -1.554 0.000 2.702 306 D HA -0.150 4.490 4.640 0.000 0.000 0.233 306 D C 1.256 177.493 176.300 -0.104 0.000 1.164 306 D CA 2.814 56.456 54.000 -0.597 0.000 0.638 306 D CB -1.071 39.585 40.800 -0.240 0.000 1.041 306 D HN 2.037 nan 8.370 nan 0.000 0.422 307 G N -1.325 107.402 108.800 -0.123 0.000 2.179 307 G HA2 -0.365 3.595 3.960 0.000 0.000 0.260 307 G HA3 -0.365 3.595 3.960 0.000 0.000 0.260 307 G C 0.437 175.352 174.900 0.026 0.000 0.977 307 G CA 0.691 45.786 45.100 -0.008 0.000 0.641 307 G HN 0.611 nan 8.290 nan 0.000 0.533 308 Q N 0.301 120.088 119.800 -0.021 0.000 2.397 308 Q HA 0.384 4.724 4.340 0.000 0.000 0.193 308 Q C -0.359 175.649 176.000 0.013 0.000 1.083 308 Q CA -0.467 55.346 55.803 0.017 0.000 1.108 308 Q CB 0.399 29.120 28.738 -0.027 0.000 1.172 308 Q HN 0.312 nan 8.270 nan 0.000 0.617 309 D N 2.190 122.600 120.400 0.016 0.000 2.372 309 D HA 0.146 4.786 4.640 0.000 0.000 0.243 309 D C -2.097 174.008 176.300 -0.324 0.000 1.121 309 D CA -1.106 52.811 54.000 -0.138 0.000 0.898 309 D CB 0.171 41.064 40.800 0.156 0.000 1.202 309 D HN 0.203 nan 8.370 nan 0.000 0.428 310 P HA 0.124 nan 4.420 nan 0.000 0.271 310 P C -0.730 176.373 177.300 -0.328 0.000 1.218 310 P CA -0.184 62.529 63.100 -0.645 0.000 0.780 310 P CB 1.031 31.914 31.700 -1.362 0.000 0.901 311 E N 0.664 120.738 120.200 -0.209 0.000 2.199 311 E HA 0.356 4.706 4.350 0.000 0.000 0.269 311 E C -0.696 175.762 176.600 -0.237 0.000 0.899 311 E CA -1.159 55.108 56.400 -0.222 0.000 0.772 311 E CB 1.982 31.560 29.700 -0.203 0.000 1.155 311 E HN 0.157 nan 8.360 nan 0.000 0.408 312 V N 3.972 123.675 119.914 -0.352 0.000 2.461 312 V HA 0.281 4.401 4.120 0.000 0.000 0.275 312 V C -0.621 175.190 176.094 -0.473 0.000 1.047 312 V CA 0.015 62.163 62.300 -0.253 0.000 0.955 312 V CB -0.160 31.570 31.823 -0.154 0.000 0.988 312 V HN 0.512 nan 8.190 nan 0.000 0.471 313 F N 2.189 122.042 119.950 -0.162 0.000 2.547 313 F HA 0.457 4.984 4.527 0.000 0.000 0.316 313 F C 0.438 176.170 175.800 -0.113 0.000 1.121 313 F CA -0.726 57.093 58.000 -0.301 0.000 0.911 313 F CB 1.669 40.291 39.000 -0.630 0.000 1.179 313 F HN 0.435 nan 8.300 nan 0.000 0.443 314 E N 3.409 123.676 120.200 0.113 0.000 2.343 314 E HA 0.402 4.752 4.350 0.000 0.000 0.269 314 E C -0.599 176.175 176.600 0.291 0.000 1.047 314 E CA -0.579 55.943 56.400 0.202 0.000 0.874 314 E CB 1.785 31.621 29.700 0.227 0.000 1.033 314 E HN 0.453 nan 8.360 nan 0.000 0.409 315 I N 3.745 124.469 120.570 0.256 0.000 2.416 315 I HA 0.126 4.296 4.170 0.000 0.000 0.288 315 I C -2.093 174.146 176.117 0.203 0.000 1.051 315 I CA -2.062 59.391 61.300 0.255 0.000 1.375 315 I CB 0.429 38.500 38.000 0.119 0.000 1.407 315 I HN 0.156 nan 8.210 nan 0.000 0.516 316 P HA 0.077 nan 4.420 nan 0.000 0.265 316 P C -2.020 175.340 177.300 0.099 0.000 1.222 316 P CA -0.855 62.333 63.100 0.146 0.000 0.767 316 P CB 0.199 31.976 31.700 0.127 0.000 0.801 317 P HA -0.237 nan 4.420 nan 0.000 0.218 317 P C 0.814 178.152 177.300 0.063 0.000 1.150 317 P CA 1.439 64.591 63.100 0.086 0.000 0.841 317 P CB -0.055 31.699 31.700 0.090 0.000 0.784 318 D N -1.107 119.326 120.400 0.055 0.000 2.218 318 D HA -0.091 4.549 4.640 0.000 0.000 0.204 318 D C 1.828 178.147 176.300 0.031 0.000 0.976 318 D CA 0.923 54.946 54.000 0.039 0.000 0.853 318 D CB -0.120 40.700 40.800 0.033 0.000 0.939 318 D HN 0.278 nan 8.370 nan 0.000 0.481 319 L N 0.706 121.948 121.223 0.031 0.000 2.209 319 L HA -0.002 4.338 4.340 0.000 0.000 0.207 319 L C 0.893 177.776 176.870 0.022 0.000 1.094 319 L CA 0.284 55.135 54.840 0.018 0.000 0.790 319 L CB 0.179 42.238 42.059 0.001 0.000 0.932 319 L HN -0.201 nan 8.230 nan 0.000 0.447 320 V N 2.729 122.661 119.914 0.030 0.000 2.352 320 V HA 0.040 4.160 4.120 0.000 0.000 0.253 320 V C 0.141 176.264 176.094 0.047 0.000 1.083 320 V CA -0.271 62.047 62.300 0.030 0.000 0.993 320 V CB 0.481 32.324 31.823 0.032 0.000 1.111 320 V HN 0.081 nan 8.190 nan 0.000 0.490 321 L N 5.854 127.107 121.223 0.049 0.000 2.331 321 L HA 0.468 4.808 4.340 0.000 0.000 0.278 321 L C 0.138 177.037 176.870 0.048 0.000 1.106 321 L CA 0.678 55.540 54.840 0.036 0.000 0.824 321 L CB 0.644 42.719 42.059 0.027 0.000 1.142 321 L HN 0.636 nan 8.230 nan 0.000 0.443 322 E N 3.377 123.585 120.200 0.013 0.000 2.312 322 E HA 0.571 4.921 4.350 0.000 0.000 0.267 322 E C -1.433 175.102 176.600 -0.108 0.000 0.894 322 E CA -1.042 55.357 56.400 -0.002 0.000 0.773 322 E CB 2.522 32.243 29.700 0.036 0.000 1.241 322 E HN 0.391 nan 8.360 nan 0.000 0.432 323 V N 1.806 121.612 119.914 -0.181 0.000 2.459 323 V HA 0.265 4.385 4.120 0.000 0.000 0.295 323 V C -0.196 175.819 176.094 -0.131 0.000 1.029 323 V CA -0.615 61.515 62.300 -0.283 0.000 0.874 323 V CB 1.912 33.291 31.823 -0.740 0.000 0.985 323 V HN 0.708 nan 8.190 nan 0.000 0.438 324 T N 6.417 120.915 114.554 -0.093 0.000 2.817 324 T HA 0.372 4.722 4.350 0.000 0.000 0.293 324 T C 0.095 174.816 174.700 0.034 0.000 0.964 324 T CA -0.474 61.608 62.100 -0.030 0.000 1.085 324 T CB 0.561 69.419 68.868 -0.017 0.000 0.921 324 T HN 0.338 nan 8.240 nan 0.000 0.502 325 M N 3.803 123.461 119.600 0.097 0.000 2.143 325 M HA 0.325 4.805 4.480 0.000 0.000 0.348 325 M C 0.291 176.775 176.300 0.307 0.000 1.375 325 M CA 0.054 55.495 55.300 0.235 0.000 1.124 325 M CB -0.337 32.443 32.600 0.301 0.000 1.669 325 M HN 0.616 nan 8.290 nan 0.000 0.469 326 E N 1.417 121.804 120.200 0.312 0.000 2.256 326 E HA 0.283 4.633 4.350 0.000 0.000 0.268 326 E C -1.079 175.697 176.600 0.293 0.000 0.877 326 E CA -0.650 55.942 56.400 0.321 0.000 0.757 326 E CB 2.381 32.205 29.700 0.207 0.000 1.183 326 E HN 0.463 nan 8.360 nan 0.000 0.418 327 H N 4.457 123.570 119.070 0.072 0.000 2.489 327 H HA 0.189 4.745 4.556 -0.000 0.000 0.322 327 H C -1.791 173.438 175.328 -0.165 0.000 1.091 327 H CA -2.287 53.644 56.048 -0.195 0.000 1.291 327 H CB 1.525 31.021 29.762 -0.444 0.000 1.436 327 H HN 0.338 nan 8.280 nan 0.000 0.480 328 P HA -0.030 nan 4.420 nan 0.000 0.236 328 P C 0.088 177.344 177.300 -0.074 0.000 1.172 328 P CA 0.983 63.826 63.100 -0.428 0.000 0.759 328 P CB 0.579 31.776 31.700 -0.838 0.000 0.843 329 K N -2.435 118.033 120.400 0.114 0.000 2.658 329 K HA 0.128 4.448 4.320 0.000 0.000 0.202 329 K C -0.178 176.211 176.600 -0.351 0.000 1.563 329 K CA 0.007 56.193 56.287 -0.168 0.000 1.129 329 K CB 0.491 32.819 32.500 -0.286 0.000 1.507 329 K HN 0.005 nan 8.250 nan 0.000 0.581 330 Y N 2.487 122.546 120.300 -0.401 0.000 2.454 330 Y HA 0.195 4.745 4.550 0.000 0.000 0.345 330 Y C 0.862 176.474 175.900 -0.481 0.000 0.970 330 Y CA -0.438 57.292 58.100 -0.616 0.000 1.204 330 Y CB 0.873 38.556 38.460 -1.295 0.000 1.122 330 Y HN 0.018 nan 8.280 nan 0.000 0.514 331 E N 3.251 123.389 120.200 -0.102 0.000 2.268 331 E HA -0.162 4.188 4.350 0.000 0.000 0.195 331 E C 1.245 177.887 176.600 0.070 0.000 0.995 331 E CA 0.956 57.365 56.400 0.015 0.000 0.836 331 E CB -0.009 29.733 29.700 0.069 0.000 0.763 331 E HN 0.878 nan 8.360 nan 0.000 0.491 332 W N -0.353 121.058 121.300 0.185 0.000 2.937 332 W HA -0.000 4.660 4.660 -0.000 0.000 0.245 332 W C 1.203 177.807 176.519 0.142 0.000 1.306 332 W CA -0.245 57.181 57.345 0.136 0.000 1.470 332 W CB -0.710 28.818 29.460 0.113 0.000 1.132 332 W HN -0.049 nan 8.180 nan 0.000 0.675 333 F N 2.610 122.322 119.950 -0.398 0.000 2.186 333 F HA -0.155 4.372 4.527 0.000 0.000 0.299 333 F C 2.764 178.549 175.800 -0.026 0.000 1.090 333 F CA 2.081 59.903 58.000 -0.297 0.000 1.307 333 F CB -0.467 38.298 39.000 -0.392 0.000 1.019 333 F HN -0.155 nan 8.300 nan 0.000 0.489 334 Q N 0.052 119.897 119.800 0.075 0.000 2.096 334 Q HA -0.252 4.088 4.340 0.000 0.000 0.204 334 Q C 1.994 178.001 176.000 0.012 0.000 0.982 334 Q CA 1.925 57.758 55.803 0.050 0.000 0.850 334 Q CB -0.424 28.363 28.738 0.081 0.000 0.901 334 Q HN 0.539 nan 8.270 nan 0.000 0.422 335 E N 0.464 120.700 120.200 0.060 0.000 2.393 335 E HA -0.175 4.175 4.350 0.000 0.000 0.201 335 E C 1.795 178.406 176.600 0.019 0.000 1.025 335 E CA 0.469 56.909 56.400 0.066 0.000 0.856 335 E CB -0.107 29.671 29.700 0.130 0.000 0.771 335 E HN 0.356 nan 8.360 nan 0.000 0.526 336 L N -0.424 120.760 121.223 -0.065 0.000 2.291 336 L HA 0.007 4.347 4.340 0.000 0.000 0.214 336 L C 1.337 178.161 176.870 -0.078 0.000 1.120 336 L CA 0.439 55.199 54.840 -0.132 0.000 0.799 336 L CB -0.340 41.494 42.059 -0.375 0.000 0.925 336 L HN 0.245 nan 8.230 nan 0.000 0.446 337 G N 1.360 110.139 108.800 -0.036 0.000 2.314 337 G HA2 -0.274 3.687 3.960 0.000 0.000 0.292 337 G HA3 -0.274 3.687 3.960 0.000 0.000 0.292 337 G C -0.163 174.849 174.900 0.186 0.000 1.059 337 G CA -0.012 45.127 45.100 0.064 0.000 0.982 337 G HN 0.222 nan 8.290 nan 0.000 0.505 338 L N -0.488 120.763 121.223 0.046 0.000 2.331 338 L HA 0.854 5.194 4.340 0.000 0.000 0.275 338 L C 0.575 177.396 176.870 -0.082 0.000 1.022 338 L CA -0.806 54.072 54.840 0.063 0.000 0.812 338 L CB 1.935 43.825 42.059 -0.281 0.000 1.257 338 L HN 0.574 nan 8.230 nan 0.000 0.435 339 K N 0.948 121.118 120.400 -0.382 0.000 2.617 339 K HA 0.501 4.821 4.320 0.000 0.000 0.293 339 K C -2.063 174.476 176.600 -0.102 0.000 1.034 339 K CA -1.058 55.051 56.287 -0.296 0.000 0.884 339 K CB 2.280 34.516 32.500 -0.440 0.000 1.541 339 K HN 0.568 nan 8.250 nan 0.000 0.409 340 W N 1.502 122.700 121.300 -0.170 0.000 3.146 340 W HA 0.320 4.980 4.660 0.000 0.000 0.319 340 W C -1.308 175.206 176.519 -0.008 0.000 1.258 340 W CA -0.786 56.516 57.345 -0.072 0.000 1.189 340 W CB 1.584 30.884 29.460 -0.266 0.000 1.412 340 W HN 0.672 nan 8.180 nan 0.000 0.567 341 Y N 0.924 121.080 120.300 -0.239 0.000 2.397 341 Y HA 0.487 5.037 4.550 0.000 0.000 0.335 341 Y C 0.760 176.841 175.900 0.301 0.000 1.213 341 Y CA -0.023 58.041 58.100 -0.059 0.000 1.391 341 Y CB 0.150 38.459 38.460 -0.252 0.000 1.293 341 Y HN 0.340 nan 8.280 nan 0.000 0.557 342 A N 2.749 125.785 122.820 0.360 0.000 2.251 342 A HA 0.251 4.571 4.320 0.000 0.000 0.209 342 A C -0.037 177.854 177.584 0.510 0.000 1.187 342 A CA -0.004 52.309 52.037 0.460 0.000 0.823 342 A CB -0.391 18.718 19.000 0.182 0.000 0.846 342 A HN 0.654 nan 8.150 nan 0.000 0.486 343 L N 1.409 122.913 121.223 0.469 0.000 2.345 343 L HA 0.462 4.802 4.340 0.000 0.000 0.274 343 L C -2.730 174.272 176.870 0.220 0.000 0.999 343 L CA -2.022 52.989 54.840 0.284 0.000 0.849 343 L CB 2.147 44.308 42.059 0.170 0.000 1.220 343 L HN -0.094 nan 8.230 nan 0.000 0.422 344 P HA 0.385 nan 4.420 nan 0.000 0.288 344 P C -1.372 175.824 177.300 -0.173 0.000 1.363 344 P CA -0.242 62.684 63.100 -0.289 0.000 0.837 344 P CB 1.330 32.476 31.700 -0.924 0.000 0.981 345 A N 4.336 127.069 122.820 -0.146 0.000 2.357 345 A HA 0.469 4.789 4.320 0.000 0.000 0.295 345 A C -0.351 177.024 177.584 -0.348 0.000 1.121 345 A CA -0.700 51.189 52.037 -0.247 0.000 0.742 345 A CB 1.252 20.114 19.000 -0.231 0.000 1.181 345 A HN 0.290 nan 8.150 nan 0.000 0.454 346 V N 2.132 121.695 119.914 -0.585 0.000 2.555 346 V HA 0.408 4.528 4.120 0.000 0.000 0.286 346 V C 1.176 176.883 176.094 -0.646 0.000 1.044 346 V CA 0.993 62.895 62.300 -0.664 0.000 1.026 346 V CB 1.208 32.415 31.823 -1.028 0.000 0.981 346 V HN 1.156 nan 8.190 nan 0.000 0.480 347 A N 3.969 126.562 122.820 -0.377 0.000 2.358 347 A HA 0.164 4.484 4.320 0.000 0.000 0.223 347 A C 1.225 178.721 177.584 -0.146 0.000 1.218 347 A CA 0.261 52.146 52.037 -0.253 0.000 0.942 347 A CB 0.018 18.907 19.000 -0.185 0.000 1.005 347 A HN 0.813 nan 8.150 nan 0.000 0.514 348 N N -0.507 118.111 118.700 -0.137 0.000 2.238 348 N HA 0.248 4.988 4.740 0.000 0.000 0.222 348 N C -0.047 175.473 175.510 0.018 0.000 1.133 348 N CA -0.112 52.902 53.050 -0.059 0.000 0.854 348 N CB -0.299 38.133 38.487 -0.091 0.000 1.041 348 N HN 0.364 nan 8.380 nan 0.000 0.510 349 M N 0.511 120.138 119.600 0.045 0.000 2.359 349 M HA 0.336 4.816 4.480 0.000 0.000 0.322 349 M C -0.406 176.040 176.300 0.243 0.000 1.166 349 M CA -0.843 54.565 55.300 0.179 0.000 1.067 349 M CB 2.123 34.868 32.600 0.243 0.000 1.523 349 M HN 0.064 nan 8.290 nan 0.000 0.467 350 L N 3.023 124.412 121.223 0.277 0.000 2.282 350 L HA 0.491 4.831 4.340 0.000 0.000 0.288 350 L C -1.281 175.788 176.870 0.332 0.000 1.033 350 L CA -0.970 54.039 54.840 0.282 0.000 0.807 350 L CB 1.097 43.285 42.059 0.214 0.000 1.209 350 L HN 0.587 nan 8.230 nan 0.000 0.423 351 L N 5.434 126.843 121.223 0.310 0.000 2.261 351 L HA 0.399 4.739 4.340 0.000 0.000 0.289 351 L C -0.240 176.751 176.870 0.201 0.000 1.059 351 L CA 0.358 55.285 54.840 0.146 0.000 0.816 351 L CB 0.837 42.929 42.059 0.054 0.000 1.191 351 L HN 0.609 nan 8.230 nan 0.000 0.431 352 E N 4.730 125.020 120.200 0.149 0.000 2.216 352 E HA 0.486 4.836 4.350 0.000 0.000 0.279 352 E C -1.752 174.857 176.600 0.014 0.000 0.997 352 E CA -0.385 56.104 56.400 0.149 0.000 0.817 352 E CB 1.869 31.746 29.700 0.295 0.000 1.096 352 E HN 0.507 nan 8.360 nan 0.000 0.393 353 V N 3.189 123.083 119.914 -0.035 0.000 2.737 353 V HA 0.454 4.574 4.120 0.000 0.000 0.298 353 V C 0.209 176.160 176.094 -0.239 0.000 1.163 353 V CA 0.467 62.634 62.300 -0.222 0.000 0.925 353 V CB 1.192 32.777 31.823 -0.397 0.000 1.037 353 V HN 0.876 nan 8.190 nan 0.000 0.433 354 G N 4.430 113.136 108.800 -0.156 0.000 2.379 354 G HA2 0.072 4.032 3.960 0.000 0.000 0.297 354 G HA3 0.072 4.032 3.960 0.000 0.000 0.297 354 G C 1.619 176.643 174.900 0.207 0.000 1.004 354 G CA 1.378 46.553 45.100 0.126 0.000 0.921 354 G HN 2.759 nan 8.290 nan 0.000 0.511 355 G N -2.104 106.735 108.800 0.064 0.000 2.205 355 G HA2 -0.253 3.707 3.960 0.000 0.000 0.261 355 G HA3 -0.253 3.707 3.960 0.000 0.000 0.261 355 G C 0.517 175.443 174.900 0.044 0.000 0.980 355 G CA 0.616 45.776 45.100 0.101 0.000 0.632 355 G HN 1.304 nan 8.290 nan 0.000 0.533 356 L N 0.436 121.647 121.223 -0.020 0.000 2.379 356 L HA 0.672 5.012 4.340 0.000 0.000 0.269 356 L C 0.292 177.074 176.870 -0.146 0.000 1.084 356 L CA -0.557 54.188 54.840 -0.159 0.000 0.802 356 L CB 1.192 43.072 42.059 -0.299 0.000 1.175 356 L HN 0.178 nan 8.230 nan 0.000 0.448 357 E N 1.931 121.975 120.200 -0.260 0.000 2.224 357 E HA 0.407 4.757 4.350 0.000 0.000 0.265 357 E C -1.610 174.825 176.600 -0.275 0.000 0.878 357 E CA -0.440 55.879 56.400 -0.135 0.000 0.759 357 E CB 2.037 31.685 29.700 -0.086 0.000 1.164 357 E HN 0.252 nan 8.360 nan 0.000 0.414 358 F N 3.267 123.222 119.950 0.008 0.000 2.311 358 F HA 0.302 4.829 4.527 0.000 0.000 0.371 358 F C -1.776 174.080 175.800 0.093 0.000 1.083 358 F CA -2.291 55.733 58.000 0.039 0.000 1.113 358 F CB 1.395 40.410 39.000 0.026 0.000 1.349 358 F HN 0.355 nan 8.300 nan 0.000 0.470 359 P HA -0.029 nan 4.420 nan 0.000 0.230 359 P C -0.213 177.213 177.300 0.210 0.000 1.158 359 P CA 0.666 63.871 63.100 0.175 0.000 0.769 359 P CB 0.462 32.238 31.700 0.128 0.000 0.807 360 A N 0.054 123.047 122.820 0.290 0.000 2.446 360 A HA 0.568 4.888 4.320 0.000 0.000 0.282 360 A C -0.482 177.357 177.584 0.426 0.000 1.102 360 A CA -0.450 51.773 52.037 0.310 0.000 0.737 360 A CB 0.348 19.509 19.000 0.269 0.000 1.212 360 A HN 0.231 nan 8.150 nan 0.000 0.434 361 C N 1.009 120.506 119.300 0.328 0.000 3.166 361 C HA 0.506 4.966 4.460 0.000 0.000 0.277 361 C C -2.962 172.151 174.990 0.205 0.000 0.984 361 C CA -1.501 57.679 59.018 0.270 0.000 1.142 361 C CB -0.125 27.756 27.740 0.234 0.000 1.721 361 C HN 0.582 nan 8.230 nan 0.000 0.628 362 P HA 0.402 nan 4.420 nan 0.000 0.268 362 P C -0.612 176.661 177.300 -0.045 0.000 1.204 362 P CA 0.817 63.843 63.100 -0.123 0.000 0.768 362 P CB 0.608 32.225 31.700 -0.138 0.000 0.842 363 F N 0.460 120.326 119.950 -0.140 0.000 2.629 363 F HA 0.716 5.243 4.527 0.000 0.000 0.316 363 F C -0.642 175.045 175.800 -0.188 0.000 1.081 363 F CA -1.118 56.797 58.000 -0.142 0.000 0.954 363 F CB 1.699 40.469 39.000 -0.383 0.000 1.337 363 F HN 0.380 nan 8.300 nan 0.000 0.474 364 N N -0.399 118.362 118.700 0.103 0.000 2.825 364 N HA 0.720 5.460 4.740 0.000 0.000 0.253 364 N C -1.311 174.114 175.510 -0.141 0.000 1.426 364 N CA -0.357 52.679 53.050 -0.023 0.000 0.851 364 N CB 1.770 40.289 38.487 0.052 0.000 1.470 364 N HN 1.118 nan 8.380 nan 0.000 0.517 365 G N -1.011 107.680 108.800 -0.182 0.000 3.039 365 G HA2 0.649 4.609 3.960 0.000 0.000 0.202 365 G HA3 0.649 4.609 3.960 0.000 0.000 0.202 365 G C -1.868 172.988 174.900 -0.074 0.000 1.151 365 G CA -0.638 44.283 45.100 -0.298 0.000 0.836 365 G HN 0.699 nan 8.290 nan 0.000 0.598 366 W N -1.466 119.829 121.300 -0.007 0.000 2.850 366 W HA 0.835 5.495 4.660 0.000 0.000 0.349 366 W C -1.259 175.241 176.519 -0.032 0.000 1.133 366 W CA -2.043 55.307 57.345 0.008 0.000 1.117 366 W CB 0.387 29.893 29.460 0.078 0.000 1.442 366 W HN 0.414 nan 8.180 nan 0.000 0.575 367 Y N 2.002 122.486 120.300 0.308 0.000 2.357 367 Y HA 0.281 4.831 4.550 0.000 0.000 0.340 367 Y C 0.616 176.550 175.900 0.056 0.000 1.260 367 Y CA -0.603 57.544 58.100 0.077 0.000 1.425 367 Y CB 1.045 39.441 38.460 -0.108 0.000 1.326 367 Y HN 0.396 nan 8.280 nan 0.000 0.580 368 M N 1.938 121.669 119.600 0.218 0.000 2.181 368 M HA 0.344 4.824 4.480 0.000 0.000 0.323 368 M C 1.047 177.300 176.300 -0.077 0.000 1.004 368 M CA -0.233 55.112 55.300 0.074 0.000 0.941 368 M CB 1.350 33.981 32.600 0.052 0.000 1.579 368 M HN 0.853 nan 8.290 nan 0.000 0.427 369 G N 1.888 110.594 108.800 -0.156 0.000 2.728 369 G HA2 -0.384 3.576 3.960 0.000 0.000 0.224 369 G HA3 -0.384 3.576 3.960 0.000 0.000 0.224 369 G C 1.116 175.814 174.900 -0.337 0.000 1.139 369 G CA 2.171 47.104 45.100 -0.279 0.000 0.761 369 G HN 0.867 nan 8.290 nan 0.000 0.621 370 T N -1.155 113.207 114.554 -0.320 0.000 2.929 370 T HA -0.010 4.340 4.350 0.000 0.000 0.271 370 T C 1.929 176.427 174.700 -0.337 0.000 1.085 370 T CA 1.682 63.561 62.100 -0.368 0.000 1.125 370 T CB -0.244 68.358 68.868 -0.444 0.000 0.874 370 T HN 0.572 nan 8.240 nan 0.000 0.494 371 E N 0.859 120.880 120.200 -0.299 0.000 2.077 371 E HA -0.029 4.321 4.350 0.000 0.000 0.193 371 E C 2.037 178.315 176.600 -0.535 0.000 0.989 371 E CA 1.378 57.614 56.400 -0.272 0.000 0.800 371 E CB -0.264 29.428 29.700 -0.013 0.000 0.746 371 E HN 0.590 nan 8.360 nan 0.000 0.452 372 I N 0.312 120.387 120.570 -0.824 0.000 2.260 372 I HA -0.071 4.099 4.170 0.000 0.000 0.237 372 I C 2.632 178.116 176.117 -1.055 0.000 1.075 372 I CA 0.975 61.467 61.300 -1.345 0.000 1.376 372 I CB -0.675 36.436 38.000 -1.482 0.000 1.107 372 I HN 0.111 nan 8.210 nan 0.000 0.420 373 G N 0.621 109.066 108.800 -0.592 0.000 2.440 373 G HA2 -0.166 3.794 3.960 0.000 0.000 0.218 373 G HA3 -0.166 3.794 3.960 0.000 0.000 0.218 373 G C 1.595 176.424 174.900 -0.118 0.000 1.154 373 G CA 1.328 46.317 45.100 -0.185 0.000 0.767 373 G HN 0.246 nan 8.290 nan 0.000 0.552 374 V N 0.068 119.849 119.914 -0.223 0.000 2.403 374 V HA 0.077 4.197 4.120 0.000 0.000 0.239 374 V C 2.788 178.796 176.094 -0.144 0.000 1.041 374 V CA 1.018 63.221 62.300 -0.162 0.000 1.051 374 V CB -0.299 31.398 31.823 -0.210 0.000 0.704 374 V HN 0.114 nan 8.190 nan 0.000 0.472 375 R N 0.820 121.195 120.500 -0.208 0.000 2.054 375 R HA -0.030 4.310 4.340 0.000 0.000 0.223 375 R C 2.023 178.243 176.300 -0.134 0.000 1.176 375 R CA 1.536 57.539 56.100 -0.161 0.000 0.934 375 R CB -1.327 28.866 30.300 -0.179 0.000 0.828 375 R HN 0.448 nan 8.270 nan 0.000 0.441 376 D N 0.613 120.832 120.400 -0.300 0.000 2.126 376 D HA -0.176 4.464 4.640 0.000 0.000 0.190 376 D C 1.941 178.218 176.300 -0.038 0.000 1.001 376 D CA 1.339 55.138 54.000 -0.335 0.000 0.841 376 D CB -0.276 39.795 40.800 -1.214 0.000 0.949 376 D HN 0.097 nan 8.370 nan 0.000 0.446 377 F N 0.305 120.141 119.950 -0.190 0.000 2.219 377 F HA 0.004 4.531 4.527 -0.000 0.000 0.294 377 F C 2.515 178.350 175.800 0.058 0.000 1.086 377 F CA -0.060 57.915 58.000 -0.042 0.000 1.330 377 F CB -0.759 38.183 39.000 -0.096 0.000 1.047 377 F HN 0.051 nan 8.300 nan 0.000 0.495 378 C N -1.252 118.162 119.300 0.189 0.000 2.735 378 C HA 0.153 4.613 4.460 0.000 0.000 0.271 378 C C 0.439 175.477 174.990 0.079 0.000 1.281 378 C CA -0.769 58.321 59.018 0.120 0.000 1.719 378 C CB -0.728 27.048 27.740 0.059 0.000 2.024 378 C HN 0.113 nan 8.230 nan 0.000 0.566 379 D N 1.960 122.398 120.400 0.063 0.000 2.472 379 D HA 0.045 4.685 4.640 0.000 0.000 0.237 379 D C 1.550 177.894 176.300 0.073 0.000 1.141 379 D CA 0.636 54.663 54.000 0.044 0.000 0.875 379 D CB 0.846 41.668 40.800 0.037 0.000 1.192 379 D HN 0.430 nan 8.370 nan 0.000 0.450 380 T N -0.497 114.089 114.554 0.053 0.000 2.833 380 T HA -0.230 4.120 4.350 0.000 0.000 0.269 380 T C 1.339 176.075 174.700 0.060 0.000 1.054 380 T CA 0.889 63.025 62.100 0.061 0.000 1.135 380 T CB -0.048 68.848 68.868 0.048 0.000 0.869 380 T HN 0.496 nan 8.240 nan 0.000 0.466 381 Q N 0.609 120.442 119.800 0.054 0.000 2.415 381 Q HA 0.122 4.462 4.340 0.000 0.000 0.206 381 Q C 0.938 176.976 176.000 0.064 0.000 0.946 381 Q CA 0.040 55.874 55.803 0.051 0.000 0.951 381 Q CB 0.095 28.860 28.738 0.045 0.000 1.026 381 Q HN 0.396 nan 8.270 nan 0.000 0.510 382 R N -0.416 120.140 120.500 0.094 0.000 2.618 382 R HA 0.249 4.589 4.340 0.000 0.000 0.108 382 R C 1.566 177.936 176.300 0.117 0.000 1.220 382 R CA -0.335 55.850 56.100 0.141 0.000 1.020 382 R CB -1.159 29.281 30.300 0.233 0.000 0.950 382 R HN 0.062 nan 8.270 nan 0.000 0.397 383 Y N 1.471 121.901 120.300 0.217 0.000 2.314 383 Y HA -0.067 4.483 4.550 0.000 0.000 0.293 383 Y C 0.710 176.697 175.900 0.145 0.000 1.129 383 Y CA 1.168 59.401 58.100 0.221 0.000 1.201 383 Y CB -0.178 38.498 38.460 0.359 0.000 0.999 383 Y HN 0.456 nan 8.280 nan 0.000 0.541 384 N N 0.449 119.308 118.700 0.265 0.000 2.714 384 N HA -0.215 4.525 4.740 0.000 0.000 0.253 384 N C 0.202 175.810 175.510 0.162 0.000 1.024 384 N CA 0.790 53.944 53.050 0.173 0.000 0.726 384 N CB -1.455 37.104 38.487 0.119 0.000 0.908 384 N HN 0.648 nan 8.380 nan 0.000 0.542 385 I N -3.228 117.446 120.570 0.174 0.000 3.812 385 I HA 0.107 4.277 4.170 0.000 0.000 0.320 385 I C 1.695 177.894 176.117 0.135 0.000 1.276 385 I CA -0.404 60.967 61.300 0.118 0.000 1.164 385 I CB -0.083 37.941 38.000 0.039 0.000 1.009 385 I HN 0.131 nan 8.210 nan 0.000 0.431 386 L N 1.814 123.135 121.223 0.163 0.000 1.971 386 L HA -0.240 4.100 4.340 0.000 0.000 0.215 386 L C 2.590 179.666 176.870 0.344 0.000 1.072 386 L CA 2.309 57.278 54.840 0.215 0.000 0.758 386 L CB -0.797 41.349 42.059 0.146 0.000 0.889 386 L HN 0.501 nan 8.230 nan 0.000 0.433 387 E N -0.973 119.415 120.200 0.312 0.000 2.085 387 E HA -0.317 4.033 4.350 0.000 0.000 0.194 387 E C 2.079 178.690 176.600 0.019 0.000 0.994 387 E CA 1.389 57.895 56.400 0.176 0.000 0.801 387 E CB -0.079 29.662 29.700 0.068 0.000 0.743 387 E HN 0.576 nan 8.360 nan 0.000 0.453 388 E N -0.115 120.109 120.200 0.041 0.000 2.058 388 E HA -0.189 4.161 4.350 0.000 0.000 0.194 388 E C 1.931 178.524 176.600 -0.010 0.000 0.997 388 E CA 1.829 58.225 56.400 -0.008 0.000 0.801 388 E CB -0.089 29.619 29.700 0.012 0.000 0.746 388 E HN 0.178 nan 8.360 nan 0.000 0.450 389 V N 0.272 120.245 119.914 0.099 0.000 2.515 389 V HA -0.107 4.013 4.120 0.000 0.000 0.250 389 V C 2.244 178.393 176.094 0.091 0.000 1.058 389 V CA 1.620 64.032 62.300 0.187 0.000 1.064 389 V CB -0.887 31.130 31.823 0.322 0.000 0.675 389 V HN 0.500 nan 8.190 nan 0.000 0.461 390 G N 0.088 108.949 108.800 0.102 0.000 2.414 390 G HA2 -0.217 3.743 3.960 0.000 0.000 0.215 390 G HA3 -0.217 3.743 3.960 0.000 0.000 0.215 390 G C 1.737 176.525 174.900 -0.186 0.000 1.188 390 G CA 0.653 45.766 45.100 0.021 0.000 0.783 390 G HN 0.400 nan 8.290 nan 0.000 0.537 391 R N 0.062 120.412 120.500 -0.251 0.000 2.094 391 R HA -0.061 4.279 4.340 0.000 0.000 0.239 391 R C 2.775 178.888 176.300 -0.312 0.000 1.137 391 R CA 1.506 57.445 56.100 -0.269 0.000 0.943 391 R CB -0.330 29.834 30.300 -0.227 0.000 0.850 391 R HN 0.253 nan 8.270 nan 0.000 0.433 392 R N -0.025 120.207 120.500 -0.447 0.000 2.193 392 R HA -0.052 4.288 4.340 0.000 0.000 0.229 392 R C 2.015 177.829 176.300 -0.809 0.000 1.110 392 R CA 1.144 56.742 56.100 -0.836 0.000 0.988 392 R CB -0.084 29.349 30.300 -1.444 0.000 0.871 392 R HN 0.287 nan 8.270 nan 0.000 0.458 393 M N -0.980 118.377 119.600 -0.404 0.000 2.541 393 M HA 0.128 4.608 4.480 0.000 0.000 0.252 393 M C 0.893 177.165 176.300 -0.047 0.000 1.125 393 M CA 0.641 55.890 55.300 -0.085 0.000 1.091 393 M CB 0.768 33.393 32.600 0.041 0.000 1.420 393 M HN 0.399 nan 8.290 nan 0.000 0.486 394 G N 1.898 110.619 108.800 -0.132 0.000 2.160 394 G HA2 -0.231 3.729 3.960 0.000 0.000 0.251 394 G HA3 -0.231 3.729 3.960 0.000 0.000 0.251 394 G C -0.026 174.831 174.900 -0.070 0.000 1.008 394 G CA -0.143 44.898 45.100 -0.098 0.000 0.724 394 G HN 0.389 nan 8.290 nan 0.000 0.514 395 L N -0.547 120.629 121.223 -0.078 0.000 2.456 395 L HA 0.429 4.769 4.340 0.000 0.000 0.257 395 L C 0.918 177.685 176.870 -0.171 0.000 1.162 395 L CA -0.761 54.050 54.840 -0.049 0.000 0.808 395 L CB 0.497 42.593 42.059 0.061 0.000 1.136 395 L HN 0.149 nan 8.230 nan 0.000 0.466 396 E N 0.263 120.392 120.200 -0.118 0.000 1.774 396 E HA -0.020 4.330 4.350 0.000 0.000 0.265 396 E C 0.647 176.953 176.600 -0.489 0.000 1.207 396 E CA -0.058 56.238 56.400 -0.174 0.000 1.054 396 E CB 0.010 29.697 29.700 -0.022 0.000 1.074 396 E HN 0.599 nan 8.360 nan 0.000 0.433 397 T N -1.157 112.895 114.554 -0.838 0.000 3.284 397 T HA -0.061 4.289 4.350 0.000 0.000 0.252 397 T C 0.747 174.860 174.700 -0.978 0.000 1.144 397 T CA 0.404 61.582 62.100 -1.538 0.000 1.021 397 T CB 0.020 67.977 68.868 -1.519 0.000 0.984 397 T HN 0.425 nan 8.240 nan 0.000 0.545 398 H N -0.127 118.781 119.070 -0.271 0.000 3.058 398 H HA 0.282 4.838 4.556 0.000 0.000 0.266 398 H C -0.212 175.130 175.328 0.023 0.000 1.135 398 H CA -0.116 55.884 56.048 -0.080 0.000 1.174 398 H CB 1.068 30.782 29.762 -0.080 0.000 1.581 398 H HN 0.336 nan 8.280 nan 0.000 0.553 399 T N 1.954 116.589 114.554 0.136 0.000 2.930 399 T HA 0.233 4.583 4.350 0.000 0.000 0.313 399 T C 1.434 176.296 174.700 0.271 0.000 1.019 399 T CA -0.352 61.849 62.100 0.168 0.000 1.004 399 T CB 1.615 70.554 68.868 0.118 0.000 0.987 399 T HN 0.050 nan 8.240 nan 0.000 0.456 400 L N 1.985 123.359 121.223 0.251 0.000 2.012 400 L HA -0.146 4.195 4.340 0.000 0.000 0.210 400 L C 2.904 179.857 176.870 0.139 0.000 1.073 400 L CA 1.557 56.525 54.840 0.213 0.000 0.748 400 L CB -0.504 41.623 42.059 0.114 0.000 0.891 400 L HN 0.763 nan 8.230 nan 0.000 0.431 401 A N -0.723 122.163 122.820 0.111 0.000 2.093 401 A HA -0.305 4.015 4.320 0.000 0.000 0.222 401 A C 2.498 180.136 177.584 0.090 0.000 1.162 401 A CA 2.059 54.143 52.037 0.079 0.000 0.655 401 A CB -0.740 18.300 19.000 0.068 0.000 0.805 401 A HN 0.478 nan 8.150 nan 0.000 0.461 402 S N -0.936 114.850 115.700 0.144 0.000 2.399 402 S HA -0.071 4.399 4.470 0.000 0.000 0.231 402 S C 1.012 175.697 174.600 0.141 0.000 1.022 402 S CA 1.275 59.570 58.200 0.158 0.000 0.983 402 S CB -0.542 62.794 63.200 0.227 0.000 0.803 402 S HN 0.974 nan 8.310 nan 0.000 0.480 403 L N 0.124 121.411 121.223 0.107 0.000 4.140 403 L HA -0.163 4.177 4.340 0.000 0.000 0.406 403 L C 1.323 178.214 176.870 0.036 0.000 1.175 403 L CA 0.640 55.488 54.840 0.014 0.000 0.939 403 L CB -2.684 39.388 42.059 0.022 0.000 2.105 403 L HN 0.723 nan 8.230 nan 0.000 0.803 404 W N 0.517 121.822 121.300 0.008 0.000 2.358 404 W HA -0.131 4.529 4.660 -0.000 0.000 0.303 404 W C 1.698 178.222 176.519 0.008 0.000 1.208 404 W CA 1.423 58.771 57.345 0.005 0.000 1.274 404 W CB -0.784 28.669 29.460 -0.011 0.000 1.138 404 W HN 0.239 nan 8.180 nan 0.000 0.515 405 K N 0.728 120.606 120.400 -0.871 0.000 2.103 405 K HA -0.177 4.143 4.320 0.000 0.000 0.207 405 K C 1.621 178.039 176.600 -0.303 0.000 1.048 405 K CA 2.038 57.819 56.287 -0.843 0.000 0.930 405 K CB -0.430 31.465 32.500 -1.007 0.000 0.716 405 K HN 0.117 nan 8.250 nan 0.000 0.444 406 D N 0.346 120.623 120.400 -0.205 0.000 2.178 406 D HA -0.108 4.532 4.640 0.000 0.000 0.202 406 D C 2.008 178.298 176.300 -0.016 0.000 0.974 406 D CA 0.936 54.883 54.000 -0.088 0.000 0.841 406 D CB 0.112 40.877 40.800 -0.059 0.000 0.953 406 D HN 0.224 nan 8.370 nan 0.000 0.478 407 R N 0.688 121.203 120.500 0.025 0.000 2.062 407 R HA 0.032 4.372 4.340 0.000 0.000 0.226 407 R C 2.413 178.768 176.300 0.091 0.000 1.125 407 R CA 0.901 57.049 56.100 0.079 0.000 0.966 407 R CB -0.197 30.177 30.300 0.123 0.000 0.861 407 R HN 0.024 nan 8.270 nan 0.000 0.433 408 A N 0.839 123.732 122.820 0.121 0.000 1.851 408 A HA -0.166 4.154 4.320 0.000 0.000 0.216 408 A C 2.271 179.912 177.584 0.096 0.000 1.195 408 A CA 1.682 53.809 52.037 0.150 0.000 0.622 408 A CB -0.996 18.153 19.000 0.248 0.000 0.831 408 A HN 0.197 nan 8.150 nan 0.000 0.444 409 V N 0.060 119.998 119.914 0.040 0.000 2.469 409 V HA -0.225 3.895 4.120 0.000 0.000 0.251 409 V C 2.549 178.651 176.094 0.015 0.000 1.064 409 V CA 2.898 65.209 62.300 0.018 0.000 1.066 409 V CB -0.860 30.940 31.823 -0.038 0.000 0.667 409 V HN 0.690 nan 8.190 nan 0.000 0.461 410 T N -0.464 114.105 114.554 0.026 0.000 2.857 410 T HA -0.106 4.244 4.350 0.000 0.000 0.266 410 T C 1.778 176.495 174.700 0.028 0.000 1.048 410 T CA 1.303 63.424 62.100 0.035 0.000 1.139 410 T CB -0.217 68.684 68.868 0.056 0.000 0.874 410 T HN 0.497 nan 8.240 nan 0.000 0.455 411 E N 1.183 121.409 120.200 0.043 0.000 2.110 411 E HA -0.010 4.340 4.350 0.000 0.000 0.193 411 E C 2.228 178.758 176.600 -0.117 0.000 0.988 411 E CA 0.738 57.165 56.400 0.046 0.000 0.804 411 E CB -0.411 29.292 29.700 0.006 0.000 0.745 411 E HN 0.536 nan 8.360 nan 0.000 0.458 412 I N 1.549 122.092 120.570 -0.045 0.000 2.286 412 I HA -0.244 3.926 4.170 0.000 0.000 0.248 412 I C 2.039 178.134 176.117 -0.037 0.000 1.115 412 I CA 0.789 62.086 61.300 -0.005 0.000 1.392 412 I CB -0.332 37.775 38.000 0.178 0.000 1.065 412 I HN 0.028 nan 8.210 nan 0.000 0.418 413 N N 0.599 119.270 118.700 -0.048 0.000 2.188 413 N HA -0.098 4.642 4.740 0.000 0.000 0.184 413 N C 1.983 177.442 175.510 -0.085 0.000 1.018 413 N CA 1.056 54.064 53.050 -0.070 0.000 0.858 413 N CB -0.120 38.334 38.487 -0.056 0.000 0.989 413 N HN 0.163 nan 8.380 nan 0.000 0.426 414 V N 1.693 121.530 119.914 -0.129 0.000 2.307 414 V HA -0.187 3.933 4.120 0.000 0.000 0.245 414 V C 2.457 178.375 176.094 -0.293 0.000 1.045 414 V CA 1.783 63.962 62.300 -0.201 0.000 1.024 414 V CB -0.873 30.791 31.823 -0.266 0.000 0.651 414 V HN 0.260 nan 8.190 nan 0.000 0.449 415 A N -0.194 122.352 122.820 -0.455 0.000 1.865 415 A HA -0.180 4.140 4.320 0.000 0.000 0.217 415 A C 2.411 179.966 177.584 -0.047 0.000 1.191 415 A CA 2.223 54.009 52.037 -0.419 0.000 0.623 415 A CB -0.813 17.670 19.000 -0.862 0.000 0.826 415 A HN 0.312 nan 8.150 nan 0.000 0.444 416 V N 0.227 120.146 119.914 0.008 0.000 2.255 416 V HA -0.299 3.821 4.120 0.000 0.000 0.247 416 V C 2.617 178.758 176.094 0.079 0.000 1.051 416 V CA 2.190 64.544 62.300 0.090 0.000 1.018 416 V CB -0.825 30.972 31.823 -0.044 0.000 0.641 416 V HN 0.579 nan 8.190 nan 0.000 0.445 417 L N -0.758 120.460 121.223 -0.007 0.000 2.046 417 L HA -0.216 4.124 4.340 0.000 0.000 0.208 417 L C 2.591 179.513 176.870 0.086 0.000 1.077 417 L CA 2.092 56.940 54.840 0.013 0.000 0.747 417 L CB -0.963 41.095 42.059 -0.001 0.000 0.896 417 L HN 0.526 nan 8.230 nan 0.000 0.432 418 H N 0.079 119.129 119.070 -0.033 0.000 2.267 418 H HA -0.166 4.390 4.556 0.000 0.000 0.297 418 H C 2.355 177.699 175.328 0.026 0.000 1.080 418 H CA 1.932 57.958 56.048 -0.037 0.000 1.278 418 H CB 0.283 29.968 29.762 -0.128 0.000 1.365 418 H HN 0.233 nan 8.280 nan 0.000 0.489 419 S N 0.449 116.073 115.700 -0.127 0.000 2.359 419 S HA -0.184 4.286 4.470 0.000 0.000 0.223 419 S C 2.014 176.579 174.600 -0.058 0.000 1.039 419 S CA 1.691 59.814 58.200 -0.128 0.000 1.042 419 S CB -0.687 62.549 63.200 0.059 0.000 0.915 419 S HN 0.316 nan 8.310 nan 0.000 0.439 420 F N 1.776 121.672 119.950 -0.089 0.000 2.126 420 F HA -0.146 4.381 4.527 -0.000 0.000 0.299 420 F C 2.696 178.452 175.800 -0.074 0.000 1.096 420 F CA 1.345 59.310 58.000 -0.057 0.000 1.255 420 F CB -0.557 38.425 39.000 -0.029 0.000 0.997 420 F HN 0.233 nan 8.300 nan 0.000 0.479 421 Q N -0.457 119.401 119.800 0.096 0.000 2.167 421 Q HA -0.190 4.150 4.340 0.000 0.000 0.202 421 Q C 2.189 178.160 176.000 -0.047 0.000 0.970 421 Q CA 1.287 57.102 55.803 0.020 0.000 0.855 421 Q CB -0.141 28.611 28.738 0.023 0.000 0.911 421 Q HN 0.347 nan 8.270 nan 0.000 0.438 422 K N 0.867 121.189 120.400 -0.130 0.000 2.007 422 K HA -0.119 4.201 4.320 0.000 0.000 0.206 422 K C 1.290 177.827 176.600 -0.105 0.000 1.047 422 K CA 1.071 57.268 56.287 -0.149 0.000 0.937 422 K CB 0.201 32.530 32.500 -0.285 0.000 0.718 422 K HN 0.139 nan 8.250 nan 0.000 0.438 423 Q N 1.066 120.793 119.800 -0.121 0.000 2.344 423 Q HA 0.057 4.397 4.340 0.000 0.000 0.212 423 Q C -0.588 175.357 176.000 -0.091 0.000 0.943 423 Q CA -0.149 55.587 55.803 -0.112 0.000 0.955 423 Q CB 0.005 28.650 28.738 -0.155 0.000 1.000 423 Q HN 0.272 nan 8.270 nan 0.000 0.488 424 N N 0.171 118.834 118.700 -0.062 0.000 2.708 424 N HA -0.166 4.574 4.740 0.000 0.000 0.251 424 N C -1.204 174.287 175.510 -0.031 0.000 1.017 424 N CA 0.603 53.629 53.050 -0.041 0.000 0.742 424 N CB -0.871 37.591 38.487 -0.040 0.000 0.943 424 N HN 0.069 nan 8.380 nan 0.000 0.539 425 V N 0.654 120.563 119.914 -0.009 0.000 2.483 425 V HA 0.245 4.365 4.120 0.000 0.000 0.295 425 V C 0.922 177.113 176.094 0.162 0.000 1.035 425 V CA -0.690 61.640 62.300 0.051 0.000 0.896 425 V CB 2.028 33.834 31.823 -0.029 0.000 0.986 425 V HN 0.107 nan 8.190 nan 0.000 0.447 426 T N 6.083 120.685 114.554 0.080 0.000 2.934 426 T HA 0.426 4.776 4.350 0.000 0.000 0.306 426 T C -0.239 174.507 174.700 0.077 0.000 1.042 426 T CA 0.823 62.887 62.100 -0.060 0.000 1.145 426 T CB 0.089 68.767 68.868 -0.317 0.000 0.982 426 T HN 0.570 nan 8.240 nan 0.000 0.544 427 I N 2.244 122.784 120.570 -0.050 0.000 2.947 427 I HA 0.566 4.736 4.170 0.000 0.000 0.301 427 I C -1.716 174.388 176.117 -0.021 0.000 1.453 427 I CA -1.107 60.175 61.300 -0.030 0.000 0.984 427 I CB 2.144 40.031 38.000 -0.190 0.000 1.333 427 I HN 0.644 nan 8.210 nan 0.000 0.475 428 M N 6.062 125.700 119.600 0.064 0.000 2.271 428 M HA 0.347 4.827 4.480 0.000 0.000 0.285 428 M C -1.672 174.680 176.300 0.085 0.000 1.059 428 M CA -0.634 54.729 55.300 0.105 0.000 0.940 428 M CB 1.661 34.407 32.600 0.243 0.000 1.636 428 M HN 0.583 nan 8.290 nan 0.000 0.460 429 D N 3.717 124.170 120.400 0.089 0.000 2.344 429 D HA 0.030 4.670 4.640 0.000 0.000 0.244 429 D C 0.748 177.149 176.300 0.169 0.000 1.134 429 D CA -0.102 53.985 54.000 0.144 0.000 0.930 429 D CB 0.604 41.499 40.800 0.157 0.000 1.175 429 D HN 0.852 nan 8.370 nan 0.000 0.437 430 H N 1.004 120.030 119.070 -0.073 0.000 2.422 430 H HA -0.183 4.373 4.556 0.000 0.000 0.298 430 H C 1.411 176.648 175.328 -0.152 0.000 1.098 430 H CA 1.466 57.426 56.048 -0.146 0.000 1.315 430 H CB -0.932 28.686 29.762 -0.241 0.000 1.382 430 H HN 0.552 nan 8.280 nan 0.000 0.523 431 H N 0.740 119.635 119.070 -0.291 0.000 2.293 431 H HA -0.057 4.499 4.556 0.000 0.000 0.300 431 H C 2.025 177.327 175.328 -0.044 0.000 1.082 431 H CA 2.061 57.990 56.048 -0.199 0.000 1.308 431 H CB -0.361 29.262 29.762 -0.232 0.000 1.375 431 H HN 0.415 nan 8.280 nan 0.000 0.495 432 T N 1.191 115.813 114.554 0.112 0.000 2.788 432 T HA -0.086 4.264 4.350 0.000 0.000 0.268 432 T C 2.352 177.120 174.700 0.113 0.000 1.044 432 T CA 1.111 63.271 62.100 0.101 0.000 1.139 432 T CB -0.405 68.519 68.868 0.094 0.000 0.867 432 T HN 0.437 nan 8.240 nan 0.000 0.454 433 A N 1.629 124.518 122.820 0.113 0.000 1.883 433 A HA -0.125 4.195 4.320 0.000 0.000 0.217 433 A C 2.623 180.292 177.584 0.142 0.000 1.186 433 A CA 2.086 54.201 52.037 0.130 0.000 0.624 433 A CB -0.971 18.094 19.000 0.108 0.000 0.822 433 A HN 0.459 nan 8.150 nan 0.000 0.444 434 S N -0.021 115.743 115.700 0.106 0.000 2.356 434 S HA -0.183 4.287 4.470 0.000 0.000 0.223 434 S C 1.833 176.538 174.600 0.175 0.000 1.032 434 S CA 1.514 59.794 58.200 0.134 0.000 1.005 434 S CB -0.434 62.808 63.200 0.070 0.000 0.867 434 S HN 0.693 nan 8.310 nan 0.000 0.449 435 E N 1.005 121.284 120.200 0.133 0.000 2.118 435 E HA -0.141 4.209 4.350 0.000 0.000 0.195 435 E C 2.275 178.949 176.600 0.124 0.000 0.992 435 E CA 1.192 57.662 56.400 0.117 0.000 0.804 435 E CB -0.280 29.474 29.700 0.091 0.000 0.741 435 E HN 0.426 nan 8.360 nan 0.000 0.458 436 S N 0.432 116.217 115.700 0.142 0.000 2.356 436 S HA -0.183 4.287 4.470 0.000 0.000 0.223 436 S C 1.771 176.478 174.600 0.179 0.000 1.032 436 S CA 1.034 59.322 58.200 0.146 0.000 1.005 436 S CB -0.307 62.987 63.200 0.157 0.000 0.867 436 S HN 0.324 nan 8.310 nan 0.000 0.449 437 F N 1.773 121.775 119.950 0.087 0.000 2.134 437 F HA -0.005 4.522 4.527 0.000 0.000 0.299 437 F C 2.147 178.030 175.800 0.138 0.000 1.097 437 F CA 1.485 59.552 58.000 0.112 0.000 1.264 437 F CB -0.352 38.694 39.000 0.076 0.000 1.001 437 F HN 0.183 nan 8.300 nan 0.000 0.479 438 M N 0.361 120.023 119.600 0.104 0.000 2.149 438 M HA -0.209 4.271 4.480 0.000 0.000 0.261 438 M C 2.168 178.425 176.300 -0.072 0.000 1.064 438 M CA 1.631 56.935 55.300 0.006 0.000 1.102 438 M CB -1.175 31.484 32.600 0.098 0.000 1.369 438 M HN 0.135 nan 8.290 nan 0.000 0.408 439 K N -0.640 119.749 120.400 -0.018 0.000 2.103 439 K HA -0.168 4.152 4.320 0.000 0.000 0.204 439 K C 1.942 178.520 176.600 -0.037 0.000 1.052 439 K CA 1.565 57.844 56.287 -0.013 0.000 0.945 439 K CB -0.545 31.974 32.500 0.032 0.000 0.722 439 K HN 0.389 nan 8.250 nan 0.000 0.443 440 H N -0.221 118.750 119.070 -0.165 0.000 2.353 440 H HA 0.018 4.574 4.556 0.000 0.000 0.300 440 H C 1.913 177.089 175.328 -0.253 0.000 1.090 440 H CA 2.307 58.244 56.048 -0.186 0.000 1.327 440 H CB -0.076 29.555 29.762 -0.218 0.000 1.383 440 H HN 0.188 nan 8.280 nan 0.000 0.508 441 M N -0.145 119.153 119.600 -0.504 0.000 2.117 441 M HA -0.212 4.268 4.480 0.000 0.000 0.262 441 M C 2.051 178.274 176.300 -0.129 0.000 1.065 441 M CA 1.681 56.741 55.300 -0.401 0.000 1.114 441 M CB 0.018 32.403 32.600 -0.358 0.000 1.361 441 M HN 0.436 nan 8.290 nan 0.000 0.408 442 Q N 0.298 120.027 119.800 -0.119 0.000 2.061 442 Q HA -0.174 4.166 4.340 0.000 0.000 0.204 442 Q C 1.587 177.559 176.000 -0.047 0.000 0.984 442 Q CA 1.495 57.263 55.803 -0.059 0.000 0.846 442 Q CB -1.193 27.508 28.738 -0.061 0.000 0.902 442 Q HN 0.572 nan 8.270 nan 0.000 0.421 443 N N 0.983 119.624 118.700 -0.098 0.000 2.104 443 N HA -0.140 4.600 4.740 0.000 0.000 0.190 443 N C 1.657 177.086 175.510 -0.135 0.000 1.024 443 N CA 0.992 53.989 53.050 -0.088 0.000 0.853 443 N CB -0.154 38.296 38.487 -0.062 0.000 1.008 443 N HN 0.289 nan 8.380 nan 0.000 0.424 444 E N 0.121 120.159 120.200 -0.271 0.000 2.072 444 E HA -0.113 4.237 4.350 0.000 0.000 0.191 444 E C 1.860 178.304 176.600 -0.261 0.000 0.985 444 E CA 0.732 56.929 56.400 -0.339 0.000 0.801 444 E CB -0.401 28.968 29.700 -0.552 0.000 0.750 444 E HN 0.505 nan 8.360 nan 0.000 0.452 445 Y N 0.941 121.143 120.300 -0.164 0.000 2.293 445 Y HA -0.100 4.450 4.550 0.000 0.000 0.291 445 Y C 2.554 178.406 175.900 -0.079 0.000 1.137 445 Y CA 1.195 59.234 58.100 -0.102 0.000 1.202 445 Y CB 0.013 38.411 38.460 -0.103 0.000 0.990 445 Y HN -0.034 nan 8.280 nan 0.000 0.537 446 R N -0.730 119.793 120.500 0.038 0.000 2.075 446 R HA -0.057 4.283 4.340 0.000 0.000 0.226 446 R C 2.513 178.802 176.300 -0.018 0.000 1.114 446 R CA 0.965 57.071 56.100 0.010 0.000 0.972 446 R CB -0.526 29.773 30.300 -0.000 0.000 0.869 446 R HN 0.275 nan 8.270 nan 0.000 0.437 447 A N 1.789 124.580 122.820 -0.049 0.000 1.877 447 A HA -0.181 4.139 4.320 0.000 0.000 0.216 447 A C 1.731 179.272 177.584 -0.071 0.000 1.186 447 A CA 1.722 53.726 52.037 -0.055 0.000 0.620 447 A CB -0.159 18.799 19.000 -0.070 0.000 0.822 447 A HN 0.447 nan 8.150 nan 0.000 0.443 448 R N -3.057 117.373 120.500 -0.117 0.000 2.518 448 R HA 0.384 4.724 4.340 0.000 0.000 0.419 448 R C 0.622 176.846 176.300 -0.126 0.000 0.902 448 R CA 0.356 56.389 56.100 -0.111 0.000 1.146 448 R CB -0.867 29.355 30.300 -0.129 0.000 1.652 448 R HN 0.966 nan 8.270 nan 0.000 0.555 449 G N 0.115 108.834 108.800 -0.136 0.000 2.314 449 G HA2 0.024 3.984 3.960 0.000 0.000 0.292 449 G HA3 0.024 3.984 3.960 0.000 0.000 0.292 449 G C 0.249 174.944 174.900 -0.341 0.000 1.059 449 G CA 0.276 45.306 45.100 -0.117 0.000 0.982 449 G HN 1.014 nan 8.290 nan 0.000 0.505 450 G N -2.455 105.830 108.800 -0.860 0.000 2.347 450 G HA2 0.554 4.514 3.960 0.000 0.000 0.303 450 G HA3 0.554 4.514 3.960 0.000 0.000 0.303 450 G C -0.800 173.669 174.900 -0.718 0.000 1.481 450 G CA 0.241 44.756 45.100 -0.975 0.000 0.914 450 G HN 1.967 nan 8.290 nan 0.000 0.638 451 C N 1.757 120.817 119.300 -0.400 0.000 2.968 451 C HA 0.642 5.102 4.460 0.000 0.000 0.389 451 C C -2.733 172.166 174.990 -0.151 0.000 1.068 451 C CA -1.055 57.833 59.018 -0.216 0.000 1.272 451 C CB 0.620 28.265 27.740 -0.158 0.000 1.711 451 C HN 0.637 nan 8.230 nan 0.000 0.501 452 P HA 0.410 nan 4.420 nan 0.000 0.267 452 P C -0.659 176.535 177.300 -0.178 0.000 1.205 452 P CA 0.633 63.324 63.100 -0.682 0.000 0.765 452 P CB 0.680 31.967 31.700 -0.688 0.000 0.828 453 A N 2.303 125.081 122.820 -0.070 0.000 2.465 453 A HA 0.412 4.732 4.320 0.000 0.000 0.292 453 A C -1.298 176.341 177.584 0.091 0.000 1.041 453 A CA -0.471 51.618 52.037 0.088 0.000 0.718 453 A CB 1.090 20.261 19.000 0.284 0.000 1.266 453 A HN 0.409 nan 8.150 nan 0.000 0.403 454 D N 2.274 122.713 120.400 0.065 0.000 2.467 454 D HA 0.138 4.778 4.640 0.000 0.000 0.220 454 D C 0.872 177.298 176.300 0.209 0.000 1.103 454 D CA -0.509 53.568 54.000 0.128 0.000 0.886 454 D CB 0.265 41.098 40.800 0.056 0.000 1.025 454 D HN 0.604 nan 8.370 nan 0.000 0.514 455 W N 4.360 125.691 121.300 0.052 0.000 2.305 455 W HA -0.239 4.421 4.660 0.000 0.000 0.308 455 W C 1.706 178.253 176.519 0.047 0.000 1.226 455 W CA 1.259 58.622 57.345 0.030 0.000 1.253 455 W CB -0.074 29.383 29.460 -0.005 0.000 1.146 455 W HN 0.477 nan 8.180 nan 0.000 0.507 456 I N -1.072 119.796 120.570 0.495 0.000 2.423 456 I HA -0.286 3.884 4.170 0.000 0.000 0.254 456 I C 1.592 177.826 176.117 0.195 0.000 1.151 456 I CA 1.275 62.807 61.300 0.387 0.000 1.421 456 I CB -0.561 37.674 38.000 0.392 0.000 1.079 456 I HN 0.124 nan 8.210 nan 0.000 0.431 457 W N -0.149 121.131 121.300 -0.033 0.000 2.735 457 W HA 0.187 4.847 4.660 0.000 0.000 0.264 457 W C 2.133 178.538 176.519 -0.190 0.000 1.233 457 W CA 0.028 57.322 57.345 -0.085 0.000 1.408 457 W CB -0.229 29.203 29.460 -0.045 0.000 1.038 457 W HN -0.098 nan 8.180 nan 0.000 0.603 458 L N -0.060 121.121 121.223 -0.070 0.000 2.291 458 L HA 0.003 4.343 4.340 0.000 0.000 0.214 458 L C 0.537 177.198 176.870 -0.350 0.000 1.120 458 L CA 0.414 55.083 54.840 -0.286 0.000 0.799 458 L CB -0.752 41.047 42.059 -0.434 0.000 0.925 458 L HN -0.384 nan 8.230 nan 0.000 0.446 459 V N 1.518 121.155 119.914 -0.462 0.000 2.408 459 V HA 0.171 4.291 4.120 0.000 0.000 0.267 459 V C -1.845 174.074 176.094 -0.292 0.000 1.047 459 V CA -1.484 60.526 62.300 -0.483 0.000 0.937 459 V CB 0.623 31.911 31.823 -0.892 0.000 0.999 459 V HN 0.031 nan 8.190 nan 0.000 0.472 460 P HA 0.008 nan 4.420 nan 0.000 0.264 460 P C -1.666 175.533 177.300 -0.168 0.000 1.179 460 P CA -0.696 62.309 63.100 -0.158 0.000 0.763 460 P CB 0.087 31.756 31.700 -0.051 0.000 0.806 461 P HA -0.093 nan 4.420 nan 0.000 0.226 461 P C 0.094 177.307 177.300 -0.146 0.000 1.146 461 P CA 1.203 64.193 63.100 -0.183 0.000 0.773 461 P CB 0.083 31.657 31.700 -0.211 0.000 0.772 462 V N -5.319 114.504 119.914 -0.153 0.000 2.962 462 V HA 0.605 4.725 4.120 0.000 0.000 0.313 462 V C 0.263 176.354 176.094 -0.005 0.000 1.099 462 V CA -0.580 61.665 62.300 -0.091 0.000 0.971 462 V CB 1.375 33.129 31.823 -0.116 0.000 1.028 462 V HN 0.085 nan 8.190 nan 0.000 0.430 463 S N 0.423 116.128 115.700 0.009 0.000 3.559 463 S HA -0.187 4.283 4.470 0.000 0.000 0.369 463 S C 1.336 175.908 174.600 -0.046 0.000 0.987 463 S CA 1.131 59.337 58.200 0.010 0.000 1.187 463 S CB -2.185 61.070 63.200 0.092 0.000 0.914 463 S HN 2.486 nan 8.310 nan 0.000 0.480 464 G N 2.774 111.532 108.800 -0.070 0.000 2.628 464 G HA2 -0.260 3.700 3.960 0.000 0.000 0.217 464 G HA3 -0.260 3.700 3.960 0.000 0.000 0.217 464 G C 1.614 176.339 174.900 -0.292 0.000 1.240 464 G CA 1.723 46.781 45.100 -0.070 0.000 0.792 464 G HN 1.721 nan 8.290 nan 0.000 0.593 465 S N 0.427 115.642 115.700 -0.809 0.000 2.469 465 S HA -0.027 4.443 4.470 0.000 0.000 0.238 465 S C 2.088 176.580 174.600 -0.180 0.000 0.998 465 S CA 0.983 58.580 58.200 -1.005 0.000 0.957 465 S CB -0.157 62.416 63.200 -1.046 0.000 0.764 465 S HN 0.217 nan 8.310 nan 0.000 0.514 466 I N 2.749 123.263 120.570 -0.094 0.000 2.761 466 I HA 0.022 4.192 4.170 0.000 0.000 0.261 466 I C 1.403 177.584 176.117 0.107 0.000 1.198 466 I CA 0.690 62.017 61.300 0.045 0.000 1.482 466 I CB -2.084 35.971 38.000 0.090 0.000 1.100 466 I HN 0.486 nan 8.210 nan 0.000 0.445 467 T N -0.577 114.014 114.554 0.062 0.000 2.909 467 T HA 0.314 4.664 4.350 0.000 0.000 0.286 467 T C -1.401 173.416 174.700 0.194 0.000 1.002 467 T CA -1.714 60.440 62.100 0.089 0.000 1.074 467 T CB 2.137 71.001 68.868 -0.006 0.000 0.984 467 T HN -0.045 nan 8.240 nan 0.000 0.495 468 P HA -0.018 nan 4.420 nan 0.000 0.223 468 P C 1.614 179.090 177.300 0.293 0.000 1.151 468 P CA 0.156 63.428 63.100 0.287 0.000 0.787 468 P CB 0.031 31.848 31.700 0.194 0.000 0.788 469 V N -0.572 119.465 119.914 0.205 0.000 2.594 469 V HA -0.207 3.914 4.120 0.000 0.000 0.253 469 V C 2.225 178.388 176.094 0.116 0.000 1.069 469 V CA 1.425 63.820 62.300 0.159 0.000 1.082 469 V CB -1.342 30.517 31.823 0.060 0.000 0.680 469 V HN -0.062 nan 8.190 nan 0.000 0.469 470 F N 0.968 120.871 119.950 -0.078 0.000 2.234 470 F HA -0.150 4.377 4.527 0.000 0.000 0.299 470 F C 1.933 177.817 175.800 0.141 0.000 1.087 470 F CA 2.044 60.002 58.000 -0.070 0.000 1.340 470 F CB -0.240 38.607 39.000 -0.254 0.000 1.031 470 F HN 0.424 nan 8.300 nan 0.000 0.500 471 H N -1.343 118.086 119.070 0.599 0.000 2.524 471 H HA 0.186 4.742 4.556 0.000 0.000 0.280 471 H C 0.004 175.582 175.328 0.416 0.000 1.018 471 H CA -0.043 56.306 56.048 0.501 0.000 1.165 471 H CB -0.074 29.951 29.762 0.440 0.000 1.411 471 H HN 0.122 nan 8.280 nan 0.000 0.569 472 Q N 1.835 121.905 119.800 0.452 0.000 2.347 472 Q HA 0.167 4.507 4.340 0.000 0.000 0.262 472 Q C -0.782 175.438 176.000 0.366 0.000 0.980 472 Q CA -0.541 55.477 55.803 0.357 0.000 0.867 472 Q CB 0.678 29.592 28.738 0.294 0.000 1.242 472 Q HN 0.333 nan 8.270 nan 0.000 0.453 473 E N 3.769 124.136 120.200 0.277 0.000 2.384 473 E HA 0.239 4.589 4.350 0.000 0.000 0.266 473 E C -0.473 176.251 176.600 0.206 0.000 1.012 473 E CA 0.360 56.878 56.400 0.196 0.000 0.901 473 E CB 0.769 30.576 29.700 0.178 0.000 0.967 473 E HN 0.607 nan 8.360 nan 0.000 0.435 474 M N 2.004 121.732 119.600 0.214 0.000 2.658 474 M HA 0.403 4.883 4.480 0.000 0.000 0.295 474 M C -1.372 175.048 176.300 0.200 0.000 1.248 474 M CA -1.113 54.336 55.300 0.248 0.000 0.843 474 M CB 1.473 34.269 32.600 0.327 0.000 1.749 474 M HN 0.168 nan 8.290 nan 0.000 0.464 475 L N 2.089 123.452 121.223 0.234 0.000 2.343 475 L HA 0.466 4.806 4.340 0.000 0.000 0.278 475 L C -0.672 176.324 176.870 0.211 0.000 0.996 475 L CA -0.319 54.671 54.840 0.250 0.000 0.831 475 L CB 1.211 43.482 42.059 0.352 0.000 1.232 475 L HN 0.553 nan 8.230 nan 0.000 0.413 476 N N 3.847 122.648 118.700 0.169 0.000 2.419 476 N HA 0.493 5.233 4.740 0.000 0.000 0.264 476 N C -1.393 174.214 175.510 0.161 0.000 1.031 476 N CA -0.023 53.069 53.050 0.070 0.000 0.951 476 N CB 0.461 38.992 38.487 0.073 0.000 1.101 476 N HN 0.421 nan 8.380 nan 0.000 0.488 477 Y N -0.338 119.977 120.300 0.024 0.000 2.624 477 Y HA 0.554 5.104 4.550 0.000 0.000 0.334 477 Y C -1.312 174.543 175.900 -0.075 0.000 1.155 477 Y CA -1.330 56.758 58.100 -0.019 0.000 1.046 477 Y CB 0.547 39.011 38.460 0.007 0.000 1.316 477 Y HN -0.007 nan 8.280 nan 0.000 0.457 478 V N 4.132 124.039 119.914 -0.012 0.000 2.350 478 V HA 0.402 4.522 4.120 0.000 0.000 0.276 478 V C 0.140 176.123 176.094 -0.185 0.000 1.028 478 V CA -0.397 61.679 62.300 -0.373 0.000 0.860 478 V CB 0.574 31.998 31.823 -0.665 0.000 0.990 478 V HN 0.758 nan 8.190 nan 0.000 0.453 479 L N 2.875 124.027 121.223 -0.117 0.000 2.805 479 L HA 0.755 5.095 4.340 0.000 0.000 0.242 479 L C 0.287 177.147 176.870 -0.018 0.000 1.180 479 L CA -0.500 54.345 54.840 0.009 0.000 1.001 479 L CB 1.504 43.611 42.059 0.080 0.000 1.864 479 L HN 0.626 nan 8.230 nan 0.000 0.551 480 S N -0.803 114.923 115.700 0.043 0.000 2.562 480 S HA 0.489 4.959 4.470 0.000 0.000 0.274 480 S C -2.746 171.906 174.600 0.087 0.000 1.160 480 S CA -0.996 57.239 58.200 0.058 0.000 0.933 480 S CB 1.839 65.068 63.200 0.049 0.000 1.100 480 S HN 0.130 nan 8.310 nan 0.000 0.468 481 P HA 0.400 nan 4.420 nan 0.000 0.268 481 P C -1.268 175.980 177.300 -0.087 0.000 1.208 481 P CA -0.005 63.057 63.100 -0.062 0.000 0.777 481 P CB 0.200 31.805 31.700 -0.158 0.000 0.875 482 F N 1.141 120.865 119.950 -0.376 0.000 2.645 482 F HA 0.466 4.993 4.527 0.000 0.000 0.310 482 F C -1.468 173.960 175.800 -0.620 0.000 1.102 482 F CA -0.809 56.874 58.000 -0.528 0.000 0.952 482 F CB 1.319 39.942 39.000 -0.628 0.000 1.326 482 F HN 0.161 nan 8.300 nan 0.000 0.456 483 Y N 3.950 123.684 120.300 -0.943 0.000 2.491 483 Y HA 0.415 4.965 4.550 0.000 0.000 0.334 483 Y C -0.947 174.607 175.900 -0.577 0.000 0.969 483 Y CA -0.766 56.987 58.100 -0.579 0.000 1.241 483 Y CB 0.225 38.334 38.460 -0.584 0.000 1.105 483 Y HN 0.371 nan 8.280 nan 0.000 0.503 484 Y N 1.140 121.476 120.300 0.060 0.000 2.432 484 Y HA 0.360 4.910 4.550 0.000 0.000 0.322 484 Y C -0.101 175.814 175.900 0.026 0.000 1.246 484 Y CA -0.862 57.276 58.100 0.062 0.000 1.268 484 Y CB 0.783 39.328 38.460 0.140 0.000 1.276 484 Y HN 0.385 nan 8.280 nan 0.000 0.499 485 Y N 0.379 120.841 120.300 0.270 0.000 2.289 485 Y HA 0.381 4.931 4.550 0.000 0.000 0.332 485 Y C -0.030 175.920 175.900 0.083 0.000 1.324 485 Y CA -1.202 56.968 58.100 0.118 0.000 1.478 485 Y CB 0.569 39.071 38.460 0.069 0.000 1.378 485 Y HN 0.432 nan 8.280 nan 0.000 0.558 486 Q N 0.231 120.140 119.800 0.181 0.000 2.456 486 Q HA 0.433 4.773 4.340 0.000 0.000 0.284 486 Q C -1.426 174.523 176.000 -0.084 0.000 1.061 486 Q CA -1.141 54.678 55.803 0.028 0.000 0.799 486 Q CB 2.678 31.408 28.738 -0.013 0.000 1.445 486 Q HN 0.326 nan 8.270 nan 0.000 0.411 487 I N 1.564 122.051 120.570 -0.138 0.000 2.588 487 I HA 0.027 4.197 4.170 0.000 0.000 0.283 487 I C 0.511 176.385 176.117 -0.404 0.000 1.119 487 I CA 0.306 61.471 61.300 -0.225 0.000 1.419 487 I CB 0.125 38.007 38.000 -0.196 0.000 1.394 487 I HN 0.613 nan 8.210 nan 0.000 0.562 488 E N 8.432 128.287 120.200 -0.574 0.000 2.498 488 E HA -0.040 4.310 4.350 0.000 0.000 0.252 488 E C -1.217 174.657 176.600 -1.210 0.000 1.025 488 E CA -1.006 54.735 56.400 -1.098 0.000 0.938 488 E CB 0.431 29.259 29.700 -1.453 0.000 0.947 488 E HN 0.408 nan 8.360 nan 0.000 0.478 489 P HA -0.230 nan 4.420 nan 0.000 0.217 489 P C 0.965 177.695 177.300 -0.950 0.000 1.158 489 P CA 1.724 64.196 63.100 -1.047 0.000 0.887 489 P CB -0.260 30.564 31.700 -1.460 0.000 0.792 490 W N 1.018 121.779 121.300 -0.899 0.000 2.480 490 W HA 0.017 4.677 4.660 -0.000 0.000 0.257 490 W C 1.567 178.055 176.519 -0.052 0.000 1.235 490 W CA 0.611 57.741 57.345 -0.358 0.000 1.218 490 W CB -1.542 27.904 29.460 -0.024 0.000 1.131 490 W HN -0.027 nan 8.180 nan 0.000 0.606 491 K N 0.156 120.400 120.400 -0.260 0.000 2.356 491 K HA 0.075 4.395 4.320 0.000 0.000 0.195 491 K C 1.658 178.218 176.600 -0.068 0.000 1.037 491 K CA 1.427 57.655 56.287 -0.098 0.000 1.014 491 K CB 0.047 32.420 32.500 -0.211 0.000 0.815 491 K HN 0.337 nan 8.250 nan 0.000 0.507 492 T N -3.356 111.127 114.554 -0.118 0.000 2.958 492 T HA 0.036 4.386 4.350 0.000 0.000 0.256 492 T C 0.318 174.998 174.700 -0.032 0.000 0.983 492 T CA -0.324 61.731 62.100 -0.076 0.000 0.924 492 T CB -0.210 68.587 68.868 -0.117 0.000 1.136 492 T HN 0.080 nan 8.240 nan 0.000 0.506 493 H N 1.328 120.324 119.070 -0.123 0.000 2.764 493 H HA 0.528 5.084 4.556 0.000 0.000 0.341 493 H C -0.586 174.672 175.328 -0.116 0.000 1.072 493 H CA -0.496 55.469 56.048 -0.138 0.000 1.444 493 H CB 0.221 29.894 29.762 -0.148 0.000 1.458 493 H HN 0.292 nan 8.280 nan 0.000 0.572 494 I N 6.071 126.237 120.570 -0.673 0.000 2.382 494 I HA 0.103 4.274 4.170 0.000 0.000 0.285 494 I C -0.606 175.175 176.117 -0.560 0.000 1.007 494 I CA -0.784 60.308 61.300 -0.347 0.000 1.142 494 I CB 0.642 38.545 38.000 -0.163 0.000 1.289 494 I HN 0.563 nan 8.210 nan 0.000 0.453 495 W N 5.478 126.660 121.300 -0.196 0.000 2.193 495 W HA 0.119 4.779 4.660 0.000 0.000 0.338 495 W C 1.474 177.979 176.519 -0.023 0.000 1.310 495 W CA -0.164 57.173 57.345 -0.012 0.000 1.243 495 W CB 0.130 29.666 29.460 0.127 0.000 1.165 495 W HN 0.540 nan 8.180 nan 0.000 0.566 496 Q N 2.248 122.184 119.800 0.226 0.000 2.172 496 Q HA -0.113 4.227 4.340 0.000 0.000 0.200 496 Q C 1.575 177.657 176.000 0.136 0.000 0.964 496 Q CA 1.015 56.895 55.803 0.130 0.000 0.855 496 Q CB -0.464 28.337 28.738 0.104 0.000 0.918 496 Q HN 0.703 nan 8.270 nan 0.000 0.444 497 N N 0.000 118.812 118.700 0.186 0.000 1.763 497 N HA 0.000 4.740 4.740 0.000 0.000 0.220 497 N CA 0.000 53.117 53.050 0.111 0.000 0.885 497 N CB 0.000 38.543 38.487 0.093 0.000 1.341 497 N HN 0.000 nan 8.380 nan 0.000 0.667