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 3ei3_1_B DATA FIRST_RESID 101 DATA SEQUENCE GQTSILHYIY KSSLGQSIHA QLRQCLQEPF IRSLKSYKLH RTASPFDRRV DATA SEQUENCE TSLEWHPTHP TTVAVGSKGG DIILWDYDVQ NKTSFIQGMG PGDAITGMKF DATA SEQUENCE NQFNTNQLFV SSIRGATTLR DFSGSVIQVF AKTDSWDYWY CCVDVSVSRQ DATA SEQUENCE MLATGDSTGR LLLLGLDGHE IFKEKLHKAK VTHAEFNPRC DWLMATSSVD DATA SEQUENCE ATVKLWDLRN IKDKNSYIAE MPHEKPVNAA YFNPTDSTKL LTTDQRNEIR DATA SEQUENCE VYSSYDWSKP DQIIIHPHRQ FQHLTPIKAT WHPMYDLIVA GRYPDDQLLL DATA SEQUENCE NDKRTIDIYD ANSGGLVHQL RDPNAAGIIS LNKFSPTGDV LASGMGFNIL DATA SEQUENCE IWNRE 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 101 G HA2 0.000 nan 3.960 nan 0.000 0.244 101 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 101 G C 0.000 174.766 174.900 -0.223 0.000 0.946 101 G CA 0.000 45.039 45.100 -0.102 0.000 0.502 102 Q N 1.466 121.196 119.800 -0.118 0.000 3.316 102 Q HA 0.207 4.547 4.340 -0.000 0.000 0.295 102 Q C 0.848 176.942 176.000 0.157 0.000 0.805 102 Q CA 0.430 56.161 55.803 -0.120 0.000 0.914 102 Q CB 0.281 28.865 28.738 -0.257 0.000 1.514 102 Q HN 0.314 nan 8.270 nan 0.000 0.387 103 T N -2.638 112.075 114.554 0.266 0.000 3.033 103 T HA 0.083 4.433 4.350 -0.000 0.000 0.248 103 T C 1.053 175.935 174.700 0.303 0.000 1.040 103 T CA 0.066 62.322 62.100 0.259 0.000 1.133 103 T CB 0.326 69.281 68.868 0.146 0.000 0.895 103 T HN 0.180 nan 8.240 nan 0.000 0.465 104 S N 0.912 116.781 115.700 0.281 0.000 2.549 104 S HA 0.247 4.717 4.470 -0.000 0.000 0.283 104 S C 1.262 175.990 174.600 0.213 0.000 1.320 104 S CA -0.606 57.651 58.200 0.094 0.000 1.058 104 S CB 0.135 63.209 63.200 -0.210 0.000 0.882 104 S HN 0.404 nan 8.310 nan 0.000 0.498 105 I N 5.423 126.085 120.570 0.153 0.000 2.423 105 I HA -0.173 3.997 4.170 -0.000 0.000 0.254 105 I C 1.651 177.875 176.117 0.179 0.000 1.151 105 I CA 1.352 62.771 61.300 0.198 0.000 1.421 105 I CB -0.052 37.984 38.000 0.061 0.000 1.079 105 I HN 0.765 nan 8.210 nan 0.000 0.431 106 L N 0.040 121.270 121.223 0.013 0.000 2.079 106 L HA -0.279 4.061 4.340 -0.000 0.000 0.210 106 L C 2.623 179.503 176.870 0.016 0.000 1.081 106 L CA 1.155 55.971 54.840 -0.041 0.000 0.752 106 L CB -1.320 40.638 42.059 -0.168 0.000 0.896 106 L HN 0.384 nan 8.230 nan 0.000 0.433 107 H N -0.992 118.139 119.070 0.103 0.000 2.353 107 H HA -0.168 4.388 4.556 -0.000 0.000 0.300 107 H C 2.248 177.565 175.328 -0.017 0.000 1.090 107 H CA 1.723 57.779 56.048 0.013 0.000 1.327 107 H CB -0.603 29.083 29.762 -0.127 0.000 1.383 107 H HN 0.363 nan 8.280 nan 0.000 0.508 108 Y N 0.430 120.837 120.300 0.179 0.000 2.200 108 Y HA -0.107 4.443 4.550 -0.000 0.000 0.290 108 Y C 2.814 178.773 175.900 0.098 0.000 1.137 108 Y CA 0.672 58.840 58.100 0.115 0.000 1.163 108 Y CB -0.479 38.029 38.460 0.079 0.000 0.988 108 Y HN 0.041 nan 8.280 nan 0.000 0.518 109 I N -1.407 119.316 120.570 0.254 0.000 2.179 109 I HA -0.348 3.822 4.170 -0.000 0.000 0.242 109 I C 2.236 178.458 176.117 0.174 0.000 1.088 109 I CA 1.599 63.005 61.300 0.177 0.000 1.357 109 I CB -0.488 37.596 38.000 0.140 0.000 1.051 109 I HN 0.185 nan 8.210 nan 0.000 0.409 110 Y N 1.977 122.315 120.300 0.063 0.000 2.181 110 Y HA -0.245 4.305 4.550 0.000 0.000 0.288 110 Y C 2.385 178.306 175.900 0.036 0.000 1.146 110 Y CA 1.577 59.703 58.100 0.044 0.000 1.164 110 Y CB -0.291 38.196 38.460 0.045 0.000 0.982 110 Y HN -0.019 nan 8.280 nan 0.000 0.515 111 K N -0.522 119.842 120.400 -0.060 0.000 2.097 111 K HA -0.150 4.170 4.320 -0.000 0.000 0.206 111 K C 2.413 178.947 176.600 -0.110 0.000 1.049 111 K CA 1.432 57.627 56.287 -0.154 0.000 0.933 111 K CB -0.298 32.159 32.500 -0.071 0.000 0.717 111 K HN 0.148 nan 8.250 nan 0.000 0.442 112 S N 0.627 116.316 115.700 -0.018 0.000 2.359 112 S HA -0.160 4.310 4.470 -0.000 0.000 0.224 112 S C 2.006 176.581 174.600 -0.043 0.000 1.035 112 S CA 1.781 59.982 58.200 0.002 0.000 1.018 112 S CB -0.269 62.966 63.200 0.058 0.000 0.876 112 S HN 0.518 nan 8.310 nan 0.000 0.448 113 S N 1.078 116.739 115.700 -0.065 0.000 2.474 113 S HA 0.114 4.584 4.470 -0.000 0.000 0.235 113 S C 1.432 175.950 174.600 -0.137 0.000 0.997 113 S CA 0.556 58.715 58.200 -0.069 0.000 0.949 113 S CB -0.427 62.767 63.200 -0.011 0.000 0.766 113 S HN 0.467 nan 8.310 nan 0.000 0.517 114 L N 0.761 121.843 121.223 -0.236 0.000 2.592 114 L HA 0.340 4.680 4.340 -0.000 0.000 0.227 114 L C 1.693 178.486 176.870 -0.128 0.000 1.127 114 L CA 0.328 55.033 54.840 -0.226 0.000 0.884 114 L CB -0.620 41.223 42.059 -0.361 0.000 1.065 114 L HN 0.583 nan 8.230 nan 0.000 0.457 115 G N 0.868 109.613 108.800 -0.093 0.000 2.137 115 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.237 115 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.237 115 G C 0.180 175.053 174.900 -0.045 0.000 1.002 115 G CA 0.053 45.120 45.100 -0.055 0.000 0.702 115 G HN 0.461 nan 8.290 nan 0.000 0.515 116 Q N 0.963 120.732 119.800 -0.053 0.000 2.389 116 Q HA 0.527 4.867 4.340 -0.000 0.000 0.244 116 Q C 0.616 176.619 176.000 0.006 0.000 1.056 116 Q CA 0.027 55.812 55.803 -0.031 0.000 0.908 116 Q CB 0.414 29.123 28.738 -0.049 0.000 1.273 116 Q HN 0.313 nan 8.270 nan 0.000 0.471 117 S N 4.602 120.310 115.700 0.014 0.000 2.457 117 S HA 0.106 4.575 4.470 -0.000 0.000 0.294 117 S C 0.117 174.762 174.600 0.074 0.000 1.201 117 S CA -0.140 58.083 58.200 0.039 0.000 1.112 117 S CB -0.028 63.186 63.200 0.024 0.000 1.018 117 S HN 0.728 nan 8.310 nan 0.000 0.511 118 I N 4.997 125.640 120.570 0.123 0.000 3.597 118 I HA 0.307 4.477 4.170 -0.000 0.000 0.323 118 I C 0.982 177.219 176.117 0.200 0.000 1.535 118 I CA -0.115 61.288 61.300 0.171 0.000 1.028 118 I CB 0.104 38.224 38.000 0.199 0.000 1.354 118 I HN 0.858 nan 8.210 nan 0.000 0.544 119 H N 1.223 120.329 119.070 0.060 0.000 2.357 119 H HA 0.029 4.585 4.556 0.000 0.000 0.301 119 H C 2.147 177.479 175.328 0.007 0.000 1.082 119 H CA 2.099 58.163 56.048 0.027 0.000 1.342 119 H CB 0.372 30.139 29.762 0.007 0.000 1.389 119 H HN 0.370 nan 8.280 nan 0.000 0.511 120 A N 0.033 122.839 122.820 -0.023 0.000 1.930 120 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 120 A C 2.210 179.739 177.584 -0.092 0.000 1.175 120 A CA 1.635 53.624 52.037 -0.081 0.000 0.627 120 A CB -0.309 18.693 19.000 0.003 0.000 0.815 120 A HN 0.558 nan 8.150 nan 0.000 0.443 121 Q N -0.907 118.876 119.800 -0.028 0.000 2.245 121 Q HA 0.025 4.365 4.340 -0.000 0.000 0.201 121 Q C 1.904 177.714 176.000 -0.316 0.000 0.955 121 Q CA 0.946 56.737 55.803 -0.021 0.000 0.870 121 Q CB -0.341 28.532 28.738 0.225 0.000 0.945 121 Q HN 0.535 nan 8.270 nan 0.000 0.461 122 L N 1.059 122.072 121.223 -0.351 0.000 2.005 122 L HA -0.130 4.210 4.340 -0.000 0.000 0.207 122 L C 2.307 178.968 176.870 -0.348 0.000 1.072 122 L CA 1.969 56.498 54.840 -0.518 0.000 0.744 122 L CB -0.600 41.326 42.059 -0.222 0.000 0.895 122 L HN 0.137 nan 8.230 nan 0.000 0.433 123 R N -0.848 119.479 120.500 -0.289 0.000 2.091 123 R HA -0.254 4.086 4.340 -0.000 0.000 0.238 123 R C 2.329 178.600 176.300 -0.049 0.000 1.136 123 R CA 1.897 57.907 56.100 -0.151 0.000 0.959 123 R CB -0.413 29.751 30.300 -0.227 0.000 0.856 123 R HN 0.476 nan 8.270 nan 0.000 0.437 124 Q N 0.227 119.960 119.800 -0.112 0.000 2.119 124 Q HA -0.153 4.187 4.340 -0.000 0.000 0.201 124 Q C 2.169 178.084 176.000 -0.142 0.000 0.972 124 Q CA 1.918 57.665 55.803 -0.094 0.000 0.847 124 Q CB -0.657 28.041 28.738 -0.066 0.000 0.903 124 Q HN 0.502 nan 8.270 nan 0.000 0.433 125 C N -0.646 118.513 119.300 -0.235 0.000 2.425 125 C HA -0.057 4.403 4.460 -0.000 0.000 0.277 125 C C 2.276 177.164 174.990 -0.171 0.000 1.280 125 C CA 0.854 59.722 59.018 -0.250 0.000 1.744 125 C CB -1.042 26.368 27.740 -0.551 0.000 1.989 125 C HN 0.639 nan 8.230 nan 0.000 0.491 126 L N 0.339 121.475 121.223 -0.145 0.000 2.341 126 L HA -0.031 4.309 4.340 -0.000 0.000 0.214 126 L C 2.726 179.439 176.870 -0.262 0.000 1.115 126 L CA 1.072 55.864 54.840 -0.081 0.000 0.820 126 L CB -0.775 41.329 42.059 0.075 0.000 0.944 126 L HN 0.479 nan 8.230 nan 0.000 0.452 127 Q N 0.160 119.718 119.800 -0.403 0.000 2.167 127 Q HA -0.196 4.144 4.340 -0.000 0.000 0.202 127 Q C 1.901 177.654 176.000 -0.412 0.000 0.970 127 Q CA 1.162 56.509 55.803 -0.761 0.000 0.855 127 Q CB 0.295 28.776 28.738 -0.429 0.000 0.911 127 Q HN 0.407 nan 8.270 nan 0.000 0.438 128 E N 0.063 120.120 120.200 -0.238 0.000 2.046 128 E HA -0.085 4.265 4.350 -0.000 0.000 0.190 128 E C -0.725 175.784 176.600 -0.151 0.000 0.982 128 E CA 0.942 57.244 56.400 -0.163 0.000 0.800 128 E CB -1.251 28.385 29.700 -0.107 0.000 0.756 128 E HN 0.462 nan 8.360 nan 0.000 0.449 129 P HA -0.163 nan 4.420 nan 0.000 0.216 129 P C 1.622 178.851 177.300 -0.119 0.000 1.150 129 P CA 0.980 64.022 63.100 -0.097 0.000 0.837 129 P CB -0.280 31.391 31.700 -0.049 0.000 0.786 130 F N 0.739 120.517 119.950 -0.286 0.000 2.095 130 F HA -0.172 4.355 4.527 0.000 0.000 0.298 130 F C 2.242 177.853 175.800 -0.315 0.000 1.104 130 F CA 1.353 59.168 58.000 -0.309 0.000 1.232 130 F CB -0.966 37.709 39.000 -0.542 0.000 0.987 130 F HN -0.283 nan 8.300 nan 0.000 0.475 131 I N -0.003 120.323 120.570 -0.406 0.000 2.163 131 I HA -0.339 3.831 4.170 -0.000 0.000 0.243 131 I C 2.540 178.381 176.117 -0.461 0.000 1.085 131 I CA 1.022 62.059 61.300 -0.438 0.000 1.347 131 I CB -0.471 37.387 38.000 -0.237 0.000 1.044 131 I HN 0.038 nan 8.210 nan 0.000 0.408 132 R N 0.849 121.158 120.500 -0.319 0.000 2.103 132 R HA -0.176 4.164 4.340 -0.000 0.000 0.242 132 R C 2.570 178.699 176.300 -0.285 0.000 1.142 132 R CA 1.927 57.875 56.100 -0.254 0.000 0.960 132 R CB -1.400 28.805 30.300 -0.158 0.000 0.858 132 R HN 0.548 nan 8.270 nan 0.000 0.439 133 S N 0.383 115.896 115.700 -0.311 0.000 2.419 133 S HA -0.077 4.393 4.470 -0.000 0.000 0.233 133 S C 2.180 176.610 174.600 -0.282 0.000 1.016 133 S CA 0.838 58.903 58.200 -0.225 0.000 0.974 133 S CB -0.424 62.684 63.200 -0.152 0.000 0.786 133 S HN 0.281 nan 8.310 nan 0.000 0.492 134 L N 0.335 121.146 121.223 -0.686 0.000 2.079 134 L HA -0.099 4.241 4.340 -0.000 0.000 0.210 134 L C 2.559 179.040 176.870 -0.647 0.000 1.081 134 L CA 1.434 55.720 54.840 -0.924 0.000 0.752 134 L CB -0.415 41.038 42.059 -1.010 0.000 0.896 134 L HN 0.263 nan 8.230 nan 0.000 0.433 135 K N -0.310 119.709 120.400 -0.636 0.000 2.281 135 K HA -0.093 4.227 4.320 -0.000 0.000 0.203 135 K C 1.856 178.440 176.600 -0.027 0.000 1.046 135 K CA 0.954 57.039 56.287 -0.336 0.000 0.938 135 K CB -0.198 32.171 32.500 -0.218 0.000 0.737 135 K HN 0.146 nan 8.250 nan 0.000 0.458 136 S N -0.411 115.307 115.700 0.029 0.000 2.575 136 S HA 0.113 4.583 4.470 -0.000 0.000 0.215 136 S C -0.306 174.444 174.600 0.251 0.000 0.966 136 S CA -0.312 57.963 58.200 0.125 0.000 0.911 136 S CB -0.085 63.166 63.200 0.085 0.000 0.780 136 S HN 0.142 nan 8.310 nan 0.000 0.514 137 Y N 3.126 123.462 120.300 0.060 0.000 2.442 137 Y HA 0.356 4.906 4.550 -0.000 0.000 0.330 137 Y C 0.676 176.741 175.900 0.274 0.000 1.129 137 Y CA -0.616 57.585 58.100 0.168 0.000 1.365 137 Y CB 0.270 38.843 38.460 0.188 0.000 1.233 137 Y HN 0.016 nan 8.280 nan 0.000 0.529 138 K N 2.345 122.957 120.400 0.353 0.000 2.395 138 K HA 0.432 4.752 4.320 -0.000 0.000 0.247 138 K C -1.486 175.247 176.600 0.223 0.000 0.973 138 K CA -1.379 55.091 56.287 0.305 0.000 0.828 138 K CB 1.975 34.563 32.500 0.147 0.000 1.272 138 K HN 0.291 nan 8.250 nan 0.000 0.439 139 L N 2.689 123.878 121.223 -0.056 0.000 2.615 139 L HA -0.010 4.330 4.340 -0.000 0.000 0.271 139 L C 0.949 177.720 176.870 -0.164 0.000 1.183 139 L CA 1.035 55.602 54.840 -0.455 0.000 0.933 139 L CB -0.165 41.542 42.059 -0.587 0.000 1.199 139 L HN 0.746 nan 8.230 nan 0.000 0.487 140 H N 3.611 122.531 119.070 -0.250 0.000 2.460 140 H HA 0.358 4.914 4.556 -0.000 0.000 0.297 140 H C 0.227 175.476 175.328 -0.132 0.000 1.023 140 H CA 0.367 56.325 56.048 -0.150 0.000 1.321 140 H CB 0.420 30.099 29.762 -0.140 0.000 1.455 140 H HN 0.567 nan 8.280 nan 0.000 0.539 141 R N -0.023 120.286 120.500 -0.319 0.000 2.668 141 R HA 0.403 4.743 4.340 -0.000 0.000 0.272 141 R C -1.498 174.769 176.300 -0.054 0.000 1.019 141 R CA -0.053 55.910 56.100 -0.229 0.000 0.894 141 R CB 1.649 31.804 30.300 -0.242 0.000 1.228 141 R HN 0.396 nan 8.270 nan 0.000 0.460 142 T N -0.311 114.271 114.554 0.047 0.000 2.901 142 T HA 0.950 5.300 4.350 -0.000 0.000 0.293 142 T C -0.990 173.714 174.700 0.006 0.000 1.084 142 T CA -0.520 61.605 62.100 0.043 0.000 1.008 142 T CB 2.020 70.851 68.868 -0.062 0.000 1.170 142 T HN 0.696 nan 8.240 nan 0.000 0.509 143 A N 0.917 123.625 122.820 -0.187 0.000 2.604 143 A HA 0.795 5.115 4.320 -0.000 0.000 0.295 143 A C -0.577 176.826 177.584 -0.302 0.000 1.067 143 A CA -0.716 51.060 52.037 -0.435 0.000 0.683 143 A CB 1.317 19.610 19.000 -1.178 0.000 1.281 143 A HN 1.741 nan 8.150 nan 0.000 0.407 144 S N 1.130 116.666 115.700 -0.274 0.000 2.389 144 S HA 0.538 5.008 4.470 -0.000 0.000 0.201 144 S C -2.278 172.152 174.600 -0.284 0.000 1.422 144 S CA -0.835 57.257 58.200 -0.180 0.000 1.216 144 S CB 0.975 64.177 63.200 0.004 0.000 1.130 144 S HN 0.541 nan 8.310 nan 0.000 0.465 145 P HA 0.272 nan 4.420 nan 0.000 0.245 145 P C -0.415 176.553 177.300 -0.554 0.000 1.206 145 P CA 0.133 62.859 63.100 -0.623 0.000 0.781 145 P CB -0.075 31.112 31.700 -0.854 0.000 0.994 146 F N -0.211 119.705 119.950 -0.056 0.000 2.541 146 F HA 0.349 4.876 4.527 -0.000 0.000 0.331 146 F C 1.093 176.770 175.800 -0.204 0.000 1.057 146 F CA -1.130 56.809 58.000 -0.101 0.000 0.975 146 F CB 0.873 39.776 39.000 -0.160 0.000 1.246 146 F HN -0.396 nan 8.300 nan 0.000 0.484 147 D N 1.361 121.750 120.400 -0.018 0.000 2.434 147 D HA 0.138 4.778 4.640 -0.000 0.000 0.232 147 D C -0.157 175.804 176.300 -0.566 0.000 1.166 147 D CA 0.353 54.242 54.000 -0.186 0.000 0.830 147 D CB 0.027 40.810 40.800 -0.028 0.000 0.960 147 D HN 0.331 nan 8.370 nan 0.000 0.497 148 R N 0.292 120.329 120.500 -0.772 0.000 2.643 148 R HA 0.336 4.675 4.340 -0.000 0.000 0.269 148 R C -0.113 175.807 176.300 -0.634 0.000 1.037 148 R CA -0.868 54.792 56.100 -0.733 0.000 0.894 148 R CB 1.739 31.835 30.300 -0.340 0.000 1.238 148 R HN 0.002 nan 8.270 nan 0.000 0.459 149 R N 0.244 120.538 120.500 -0.343 0.000 2.590 149 R HA 0.272 4.612 4.340 -0.000 0.000 0.274 149 R C 0.380 176.675 176.300 -0.008 0.000 1.061 149 R CA -0.623 55.489 56.100 0.019 0.000 1.081 149 R CB 0.645 31.085 30.300 0.233 0.000 0.984 149 R HN 0.432 nan 8.270 nan 0.000 0.448 150 V N 2.106 122.081 119.914 0.101 0.000 2.637 150 V HA 0.149 4.269 4.120 -0.000 0.000 0.296 150 V C 0.724 176.850 176.094 0.054 0.000 1.046 150 V CA 0.783 63.130 62.300 0.078 0.000 1.066 150 V CB 1.235 33.163 31.823 0.176 0.000 0.968 150 V HN 1.099 nan 8.190 nan 0.000 0.483 151 T N 1.216 115.774 114.554 0.008 0.000 2.958 151 T HA 0.343 4.693 4.350 -0.000 0.000 0.256 151 T C 0.717 175.444 174.700 0.046 0.000 0.983 151 T CA 0.536 62.649 62.100 0.022 0.000 0.924 151 T CB 0.133 68.988 68.868 -0.021 0.000 1.136 151 T HN 1.029 nan 8.240 nan 0.000 0.506 152 S N 0.113 115.840 115.700 0.044 0.000 2.541 152 S HA 0.757 5.227 4.470 -0.000 0.000 0.271 152 S C -2.368 172.285 174.600 0.087 0.000 1.133 152 S CA -0.741 57.500 58.200 0.069 0.000 0.876 152 S CB 1.793 65.022 63.200 0.047 0.000 1.105 152 S HN 0.471 nan 8.310 nan 0.000 0.470 153 L N 3.401 124.687 121.223 0.105 0.000 2.580 153 L HA 0.701 5.040 4.340 -0.000 0.000 0.266 153 L C -1.737 175.211 176.870 0.129 0.000 0.955 153 L CA -0.003 54.900 54.840 0.104 0.000 0.886 153 L CB 1.807 43.922 42.059 0.094 0.000 1.263 153 L HN 0.623 nan 8.230 nan 0.000 0.406 154 E N 3.730 124.022 120.200 0.153 0.000 2.275 154 E HA 0.251 4.600 4.350 -0.000 0.000 0.270 154 E C -1.651 175.127 176.600 0.296 0.000 0.882 154 E CA -0.290 56.273 56.400 0.272 0.000 0.758 154 E CB 1.491 31.405 29.700 0.357 0.000 1.195 154 E HN 0.515 nan 8.360 nan 0.000 0.419 155 W N 2.250 123.719 121.300 0.281 0.000 2.190 155 W HA 0.044 4.704 4.660 -0.000 0.000 0.330 155 W C 1.364 177.917 176.519 0.056 0.000 1.299 155 W CA 0.208 57.677 57.345 0.207 0.000 1.215 155 W CB 0.367 29.910 29.460 0.138 0.000 1.147 155 W HN 0.383 nan 8.180 nan 0.000 0.563 156 H N 5.009 124.104 119.070 0.041 0.000 2.972 156 H HA -0.029 4.527 4.556 -0.000 0.000 0.343 156 H C -1.467 173.715 175.328 -0.244 0.000 1.054 156 H CA -0.497 55.215 56.048 -0.559 0.000 1.412 156 H CB 1.080 30.678 29.762 -0.273 0.000 1.385 156 H HN 0.164 nan 8.280 nan 0.000 0.600 157 P HA -0.104 nan 4.420 nan 0.000 0.219 157 P C 0.941 178.259 177.300 0.030 0.000 1.146 157 P CA 2.329 65.327 63.100 -0.169 0.000 0.808 157 P CB 0.402 31.955 31.700 -0.245 0.000 0.779 158 T N -8.328 106.369 114.554 0.238 0.000 3.098 158 T HA 0.034 4.384 4.350 -0.000 0.000 0.256 158 T C 0.694 175.457 174.700 0.104 0.000 0.921 158 T CA -0.141 62.047 62.100 0.146 0.000 0.916 158 T CB -0.791 68.149 68.868 0.120 0.000 1.246 158 T HN 0.001 nan 8.240 nan 0.000 0.511 159 H N 4.736 123.818 119.070 0.021 0.000 2.955 159 H HA 0.218 4.774 4.556 -0.000 0.000 0.290 159 H C -1.718 173.582 175.328 -0.047 0.000 1.047 159 H CA -1.287 54.641 56.048 -0.200 0.000 1.484 159 H CB 1.707 31.110 29.762 -0.599 0.000 1.501 159 H HN 0.141 nan 8.280 nan 0.000 0.521 160 P HA -0.045 nan 4.420 nan 0.000 0.233 160 P C 0.702 178.049 177.300 0.079 0.000 1.167 160 P CA 0.682 63.724 63.100 -0.097 0.000 0.770 160 P CB 0.254 31.841 31.700 -0.188 0.000 0.837 161 T N -4.663 109.901 114.554 0.018 0.000 3.296 161 T HA 0.249 4.599 4.350 -0.000 0.000 0.285 161 T C 0.036 174.533 174.700 -0.339 0.000 1.014 161 T CA -0.306 61.595 62.100 -0.331 0.000 0.920 161 T CB -0.691 67.704 68.868 -0.787 0.000 1.143 161 T HN -0.187 nan 8.240 nan 0.000 0.522 162 T N 2.535 117.175 114.554 0.143 0.000 2.812 162 T HA 0.665 5.015 4.350 -0.000 0.000 0.282 162 T C -0.276 174.444 174.700 0.033 0.000 0.990 162 T CA -0.638 61.447 62.100 -0.024 0.000 0.960 162 T CB 1.754 70.517 68.868 -0.175 0.000 0.948 162 T HN 0.477 nan 8.240 nan 0.000 0.438 163 V N 0.251 120.120 119.914 -0.076 0.000 2.769 163 V HA 1.029 5.149 4.120 -0.000 0.000 0.312 163 V C -0.335 175.845 176.094 0.144 0.000 1.061 163 V CA -1.430 60.801 62.300 -0.115 0.000 0.931 163 V CB 1.530 33.120 31.823 -0.388 0.000 1.010 163 V HN 1.020 nan 8.190 nan 0.000 0.433 164 A N 3.122 126.089 122.820 0.244 0.000 2.304 164 A HA 0.893 5.213 4.320 -0.000 0.000 0.323 164 A C -0.616 177.078 177.584 0.183 0.000 1.195 164 A CA -0.642 51.556 52.037 0.269 0.000 0.826 164 A CB 1.382 20.576 19.000 0.323 0.000 1.184 164 A HN 1.440 nan 8.150 nan 0.000 0.496 165 V N 1.709 121.738 119.914 0.191 0.000 2.577 165 V HA 0.731 4.851 4.120 -0.000 0.000 0.303 165 V C 0.571 176.764 176.094 0.165 0.000 1.042 165 V CA -0.220 62.195 62.300 0.191 0.000 0.872 165 V CB 1.794 33.767 31.823 0.250 0.000 0.998 165 V HN 1.202 nan 8.190 nan 0.000 0.423 166 G N 2.258 111.084 108.800 0.044 0.000 2.432 166 G HA2 0.764 4.723 3.960 -0.000 0.000 0.331 166 G HA3 0.764 4.723 3.960 -0.000 0.000 0.331 166 G C -0.381 174.360 174.900 -0.264 0.000 1.170 166 G CA -0.213 44.809 45.100 -0.129 0.000 0.943 166 G HN 0.953 nan 8.290 nan 0.000 0.483 167 S N 0.288 115.664 115.700 -0.540 0.000 2.709 167 S HA 0.589 5.059 4.470 -0.000 0.000 0.302 167 S C -0.406 173.972 174.600 -0.371 0.000 1.127 167 S CA -1.041 56.806 58.200 -0.588 0.000 0.905 167 S CB 1.840 64.260 63.200 -1.300 0.000 1.151 167 S HN 0.502 nan 8.310 nan 0.000 0.510 168 K N 0.289 120.524 120.400 -0.275 0.000 2.451 168 K HA 0.371 4.691 4.320 -0.000 0.000 0.280 168 K C 1.154 177.608 176.600 -0.243 0.000 1.020 168 K CA 1.207 57.373 56.287 -0.202 0.000 1.008 168 K CB 0.320 32.741 32.500 -0.131 0.000 0.917 168 K HN 1.153 nan 8.250 nan 0.000 0.478 169 G N 1.558 110.244 108.800 -0.190 0.000 2.238 169 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.217 169 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.217 169 G C 0.694 175.493 174.900 -0.169 0.000 0.996 169 G CA 0.143 45.146 45.100 -0.162 0.000 0.632 169 G HN 1.093 nan 8.290 nan 0.000 0.503 170 G N -0.260 108.407 108.800 -0.221 0.000 2.159 170 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.256 170 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.256 170 G C -0.087 174.674 174.900 -0.233 0.000 0.977 170 G CA 0.787 45.766 45.100 -0.202 0.000 0.652 170 G HN 0.921 nan 8.290 nan 0.000 0.531 171 D N 0.104 120.308 120.400 -0.327 0.000 2.304 171 D HA 0.571 5.211 4.640 -0.000 0.000 0.247 171 D C 0.738 176.755 176.300 -0.471 0.000 1.089 171 D CA 0.254 54.031 54.000 -0.371 0.000 0.910 171 D CB 1.392 42.051 40.800 -0.235 0.000 1.199 171 D HN 0.314 nan 8.370 nan 0.000 0.426 172 I N 1.965 122.279 120.570 -0.426 0.000 2.498 172 I HA 0.368 4.538 4.170 -0.000 0.000 0.290 172 I C -0.175 175.794 176.117 -0.247 0.000 1.032 172 I CA -0.773 60.397 61.300 -0.218 0.000 1.073 172 I CB 2.269 40.188 38.000 -0.135 0.000 1.251 172 I HN 0.124 nan 8.210 nan 0.000 0.426 173 I N 6.337 126.938 120.570 0.051 0.000 2.493 173 I HA 0.405 4.575 4.170 -0.000 0.000 0.298 173 I C -1.200 175.027 176.117 0.184 0.000 0.998 173 I CA -0.823 60.519 61.300 0.071 0.000 1.137 173 I CB 1.919 39.940 38.000 0.035 0.000 1.310 173 I HN 0.442 nan 8.210 nan 0.000 0.445 174 L N 7.849 129.153 121.223 0.135 0.000 2.280 174 L HA 0.346 4.686 4.340 -0.000 0.000 0.287 174 L C -1.878 175.074 176.870 0.137 0.000 1.023 174 L CA -0.401 54.441 54.840 0.003 0.000 0.819 174 L CB 1.330 43.088 42.059 -0.503 0.000 1.212 174 L HN 0.708 nan 8.230 nan 0.000 0.420 175 W N 6.258 127.529 121.300 -0.050 0.000 2.619 175 W HA 0.290 4.950 4.660 -0.000 0.000 0.327 175 W C -0.667 175.823 176.519 -0.048 0.000 1.027 175 W CA -1.065 56.261 57.345 -0.033 0.000 1.233 175 W CB 1.227 30.690 29.460 0.004 0.000 1.370 175 W HN 0.405 nan 8.180 nan 0.000 0.453 176 D N 4.978 125.226 120.400 -0.253 0.000 2.396 176 D HA 0.019 4.659 4.640 -0.000 0.000 0.225 176 D C 0.688 176.513 176.300 -0.792 0.000 1.121 176 D CA -0.295 53.402 54.000 -0.505 0.000 0.853 176 D CB 0.530 41.130 40.800 -0.333 0.000 1.043 176 D HN 0.480 nan 8.370 nan 0.000 0.500 177 Y N 1.344 121.013 120.300 -1.052 0.000 2.583 177 Y HA 0.216 4.766 4.550 -0.000 0.000 0.293 177 Y C 0.774 176.440 175.900 -0.390 0.000 1.157 177 Y CA 0.004 57.345 58.100 -1.265 0.000 1.315 177 Y CB 0.040 37.559 38.460 -1.570 0.000 1.021 177 Y HN 0.126 nan 8.280 nan 0.000 0.536 178 D N 0.413 120.612 120.400 -0.334 0.000 2.369 178 D HA 0.113 4.753 4.640 -0.000 0.000 0.211 178 D C -0.382 175.890 176.300 -0.047 0.000 1.077 178 D CA 0.315 54.270 54.000 -0.075 0.000 0.842 178 D CB 0.998 41.747 40.800 -0.085 0.000 0.947 178 D HN 0.230 nan 8.370 nan 0.000 0.509 179 V N 0.257 120.132 119.914 -0.064 0.000 2.686 179 V HA 0.295 4.415 4.120 -0.000 0.000 0.306 179 V C -0.814 175.306 176.094 0.044 0.000 1.065 179 V CA -0.884 61.410 62.300 -0.010 0.000 0.894 179 V CB 2.207 34.014 31.823 -0.027 0.000 1.004 179 V HN -0.096 nan 8.190 nan 0.000 0.424 180 Q N 4.973 124.805 119.800 0.054 0.000 2.300 180 Q HA 0.100 4.440 4.340 -0.000 0.000 0.280 180 Q C 0.510 176.551 176.000 0.067 0.000 1.033 180 Q CA 0.821 56.668 55.803 0.073 0.000 0.903 180 Q CB 0.226 28.992 28.738 0.046 0.000 1.195 180 Q HN 0.973 nan 8.270 nan 0.000 0.386 181 N N 2.333 121.085 118.700 0.087 0.000 2.708 181 N HA -0.205 4.535 4.740 -0.000 0.000 0.251 181 N C -1.125 174.425 175.510 0.066 0.000 1.123 181 N CA 1.264 54.351 53.050 0.063 0.000 0.739 181 N CB -0.617 37.888 38.487 0.029 0.000 1.113 181 N HN 0.567 nan 8.380 nan 0.000 0.561 182 K N 1.292 121.747 120.400 0.091 0.000 2.229 182 K HA 0.214 4.534 4.320 -0.000 0.000 0.247 182 K C -0.349 176.315 176.600 0.107 0.000 1.117 182 K CA 0.039 56.360 56.287 0.056 0.000 1.036 182 K CB 0.039 32.537 32.500 -0.003 0.000 1.654 182 K HN 0.268 nan 8.250 nan 0.000 0.405 183 T N -1.836 112.781 114.554 0.105 0.000 2.906 183 T HA 0.531 4.881 4.350 -0.000 0.000 0.295 183 T C -0.375 174.391 174.700 0.111 0.000 1.075 183 T CA -0.794 61.388 62.100 0.136 0.000 1.005 183 T CB 1.879 70.838 68.868 0.152 0.000 1.136 183 T HN 0.088 nan 8.240 nan 0.000 0.498 184 S N 0.398 116.174 115.700 0.126 0.000 2.599 184 S HA 0.834 5.304 4.470 -0.000 0.000 0.294 184 S C -1.721 173.081 174.600 0.337 0.000 1.094 184 S CA -0.712 57.603 58.200 0.192 0.000 0.931 184 S CB 1.294 64.561 63.200 0.112 0.000 1.093 184 S HN 0.688 nan 8.310 nan 0.000 0.488 185 F N 1.455 121.518 119.950 0.189 0.000 2.574 185 F HA 0.616 5.143 4.527 0.000 0.000 0.313 185 F C -1.383 174.510 175.800 0.156 0.000 1.130 185 F CA -0.619 57.485 58.000 0.173 0.000 0.936 185 F CB 0.996 40.057 39.000 0.103 0.000 1.219 185 F HN 0.411 nan 8.300 nan 0.000 0.445 186 I N 5.468 125.991 120.570 -0.079 0.000 2.382 186 I HA 0.265 4.435 4.170 -0.000 0.000 0.286 186 I C -0.621 175.452 176.117 -0.073 0.000 1.002 186 I CA -0.752 60.519 61.300 -0.047 0.000 1.135 186 I CB 1.564 39.472 38.000 -0.153 0.000 1.288 186 I HN 0.411 nan 8.210 nan 0.000 0.448 187 Q N 4.132 123.992 119.800 0.099 0.000 2.314 187 Q HA 0.292 4.632 4.340 -0.000 0.000 0.258 187 Q C 0.416 176.417 176.000 0.003 0.000 0.954 187 Q CA -0.103 55.773 55.803 0.121 0.000 0.890 187 Q CB 2.017 30.842 28.738 0.146 0.000 1.210 187 Q HN 0.856 nan 8.270 nan 0.000 0.410 188 G N 1.213 110.002 108.800 -0.020 0.000 2.509 188 G HA2 0.390 4.350 3.960 -0.000 0.000 0.269 188 G HA3 0.390 4.350 3.960 -0.000 0.000 0.269 188 G C -0.161 174.716 174.900 -0.038 0.000 1.416 188 G CA -0.453 44.610 45.100 -0.062 0.000 1.052 188 G HN 0.433 nan 8.290 nan 0.000 0.542 189 M N -0.584 118.980 119.600 -0.059 0.000 2.116 189 M HA 0.466 4.946 4.480 -0.000 0.000 0.235 189 M C 1.471 177.757 176.300 -0.022 0.000 1.193 189 M CA 0.267 55.542 55.300 -0.042 0.000 0.959 189 M CB 0.329 32.883 32.600 -0.076 0.000 1.313 189 M HN 0.583 nan 8.290 nan 0.000 0.530 190 G N -0.120 108.685 108.800 0.008 0.000 2.467 190 G HA2 0.293 4.253 3.960 -0.000 0.000 0.243 190 G HA3 0.293 4.253 3.960 -0.000 0.000 0.243 190 G C -2.424 172.483 174.900 0.012 0.000 1.521 190 G CA -0.641 44.473 45.100 0.024 0.000 1.055 190 G HN 0.440 nan 8.290 nan 0.000 0.553 191 P HA 0.296 nan 4.420 nan 0.000 0.272 191 P C 0.865 178.209 177.300 0.073 0.000 1.240 191 P CA 1.138 64.251 63.100 0.022 0.000 0.791 191 P CB 0.803 32.515 31.700 0.020 0.000 0.978 192 G N -0.408 108.417 108.800 0.042 0.000 2.336 192 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.233 192 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.233 192 G C 0.322 175.158 174.900 -0.106 0.000 1.053 192 G CA 0.312 45.453 45.100 0.067 0.000 0.625 192 G HN 0.653 nan 8.290 nan 0.000 0.511 193 D N 1.231 121.562 120.400 -0.115 0.000 2.344 193 D HA 0.713 5.353 4.640 -0.000 0.000 0.244 193 D C 0.260 176.451 176.300 -0.181 0.000 1.134 193 D CA 1.081 54.975 54.000 -0.177 0.000 0.930 193 D CB 1.197 41.910 40.800 -0.145 0.000 1.175 193 D HN 1.405 nan 8.370 nan 0.000 0.437 194 A N 2.068 124.772 122.820 -0.193 0.000 2.573 194 A HA 0.403 4.723 4.320 -0.000 0.000 0.299 194 A C -1.088 176.413 177.584 -0.139 0.000 1.060 194 A CA -0.715 51.217 52.037 -0.175 0.000 0.736 194 A CB 0.147 19.045 19.000 -0.170 0.000 1.280 194 A HN 0.425 nan 8.150 nan 0.000 0.401 195 I N 2.130 122.621 120.570 -0.132 0.000 2.556 195 I HA 0.245 4.415 4.170 -0.000 0.000 0.284 195 I C 1.722 177.823 176.117 -0.026 0.000 1.114 195 I CA 1.048 62.298 61.300 -0.082 0.000 1.418 195 I CB 1.317 39.255 38.000 -0.103 0.000 1.394 195 I HN 0.809 nan 8.210 nan 0.000 0.552 196 T N 0.955 115.523 114.554 0.024 0.000 2.985 196 T HA 0.473 4.823 4.350 -0.000 0.000 0.254 196 T C 0.544 175.302 174.700 0.097 0.000 1.021 196 T CA 0.128 62.275 62.100 0.078 0.000 0.957 196 T CB 0.296 69.248 68.868 0.141 0.000 1.047 196 T HN 0.770 nan 8.240 nan 0.000 0.511 197 G N 0.817 109.662 108.800 0.077 0.000 2.655 197 G HA2 0.569 4.529 3.960 -0.000 0.000 0.296 197 G HA3 0.569 4.529 3.960 -0.000 0.000 0.296 197 G C -1.722 173.215 174.900 0.062 0.000 1.485 197 G CA -1.048 44.108 45.100 0.094 0.000 0.869 197 G HN 0.272 nan 8.290 nan 0.000 0.540 198 M N 0.881 120.526 119.600 0.075 0.000 2.433 198 M HA 0.607 5.087 4.480 -0.000 0.000 0.290 198 M C -0.862 175.489 176.300 0.084 0.000 1.173 198 M CA -0.869 54.451 55.300 0.034 0.000 0.905 198 M CB 3.356 35.943 32.600 -0.021 0.000 1.692 198 M HN 0.477 nan 8.290 nan 0.000 0.462 199 K N 1.918 122.371 120.400 0.088 0.000 2.553 199 K HA 0.567 4.887 4.320 -0.000 0.000 0.250 199 K C -1.755 174.960 176.600 0.191 0.000 0.953 199 K CA -0.470 55.922 56.287 0.176 0.000 0.800 199 K CB 1.863 34.468 32.500 0.175 0.000 1.243 199 K HN 0.503 nan 8.250 nan 0.000 0.435 200 F N 1.925 121.976 119.950 0.169 0.000 2.506 200 F HA 0.085 4.612 4.527 -0.000 0.000 0.351 200 F C 1.298 177.203 175.800 0.175 0.000 1.136 200 F CA 0.125 58.202 58.000 0.127 0.000 1.298 200 F CB 0.453 39.472 39.000 0.032 0.000 1.145 200 F HN 0.497 nan 8.300 nan 0.000 0.593 201 N N 2.701 121.576 118.700 0.293 0.000 2.399 201 N HA -0.026 4.714 4.740 -0.000 0.000 0.259 201 N C 0.864 176.474 175.510 0.166 0.000 1.160 201 N CA -0.045 53.160 53.050 0.259 0.000 0.946 201 N CB 0.746 39.276 38.487 0.072 0.000 1.156 201 N HN 0.698 nan 8.380 nan 0.000 0.489 202 Q N 3.027 122.848 119.800 0.034 0.000 2.291 202 Q HA -0.089 4.251 4.340 -0.000 0.000 0.206 202 Q C 0.076 175.914 176.000 -0.270 0.000 0.976 202 Q CA 1.565 57.248 55.803 -0.200 0.000 0.875 202 Q CB -0.128 28.371 28.738 -0.399 0.000 0.927 202 Q HN 0.482 nan 8.270 nan 0.000 0.450 203 F N 0.285 120.303 119.950 0.113 0.000 2.664 203 F HA 0.362 4.889 4.527 -0.000 0.000 0.303 203 F C 0.075 175.927 175.800 0.087 0.000 1.092 203 F CA -0.518 57.535 58.000 0.088 0.000 1.305 203 F CB 0.559 39.607 39.000 0.081 0.000 1.054 203 F HN 0.113 nan 8.300 nan 0.000 0.565 204 N N -0.323 118.511 118.700 0.223 0.000 3.112 204 N HA -0.035 4.705 4.740 -0.000 0.000 0.231 204 N C 0.474 176.094 175.510 0.183 0.000 1.385 204 N CA 0.349 53.506 53.050 0.178 0.000 0.790 204 N CB 0.442 39.018 38.487 0.147 0.000 1.563 204 N HN 0.021 nan 8.380 nan 0.000 0.613 205 T N -1.404 113.263 114.554 0.188 0.000 3.160 205 T HA 0.046 4.396 4.350 -0.000 0.000 0.257 205 T C 1.046 175.994 174.700 0.414 0.000 1.147 205 T CA 0.458 62.699 62.100 0.235 0.000 1.064 205 T CB -0.030 68.789 68.868 -0.082 0.000 0.949 205 T HN 0.216 nan 8.240 nan 0.000 0.526 206 N N 1.242 120.141 118.700 0.332 0.000 2.398 206 N HA 0.093 4.832 4.740 -0.000 0.000 0.188 206 N C 0.033 175.755 175.510 0.354 0.000 1.122 206 N CA 0.189 53.475 53.050 0.394 0.000 0.866 206 N CB 0.207 38.844 38.487 0.250 0.000 0.970 206 N HN 0.677 nan 8.380 nan 0.000 0.462 207 Q N 0.170 120.090 119.800 0.200 0.000 2.342 207 Q HA 0.471 4.811 4.340 -0.000 0.000 0.267 207 Q C -0.851 175.057 176.000 -0.153 0.000 1.038 207 Q CA -0.467 55.304 55.803 -0.053 0.000 0.832 207 Q CB 2.884 31.549 28.738 -0.122 0.000 1.323 207 Q HN 0.053 nan 8.270 nan 0.000 0.448 208 L N 2.542 123.524 121.223 -0.401 0.000 2.362 208 L HA 0.509 4.849 4.340 -0.000 0.000 0.275 208 L C -1.129 175.504 176.870 -0.396 0.000 0.998 208 L CA -0.801 53.780 54.840 -0.431 0.000 0.820 208 L CB 1.245 42.951 42.059 -0.588 0.000 1.270 208 L HN 0.601 nan 8.230 nan 0.000 0.415 209 F N 3.162 123.034 119.950 -0.129 0.000 2.467 209 F HA 0.347 4.874 4.527 -0.000 0.000 0.362 209 F C 0.230 175.962 175.800 -0.113 0.000 1.090 209 F CA -0.259 57.684 58.000 -0.096 0.000 1.202 209 F CB 1.142 40.079 39.000 -0.106 0.000 1.113 209 F HN -0.004 nan 8.300 nan 0.000 0.541 210 V N 2.691 122.640 119.914 0.060 0.000 2.577 210 V HA 0.461 4.581 4.120 -0.000 0.000 0.303 210 V C -0.612 175.498 176.094 0.027 0.000 1.042 210 V CA -0.902 61.397 62.300 -0.001 0.000 0.872 210 V CB 2.024 33.796 31.823 -0.084 0.000 0.998 210 V HN 0.774 nan 8.190 nan 0.000 0.423 211 S N 2.954 118.676 115.700 0.037 0.000 2.501 211 S HA 0.954 5.424 4.470 -0.000 0.000 0.301 211 S C -0.376 174.262 174.600 0.062 0.000 1.096 211 S CA -0.357 57.884 58.200 0.069 0.000 1.063 211 S CB 1.904 65.167 63.200 0.104 0.000 1.042 211 S HN 1.285 nan 8.310 nan 0.000 0.494 212 S N 1.832 117.577 115.700 0.076 0.000 2.547 212 S HA 0.484 4.954 4.470 -0.000 0.000 0.270 212 S C 0.579 175.188 174.600 0.014 0.000 1.150 212 S CA -1.079 57.128 58.200 0.011 0.000 0.850 212 S CB 0.195 63.363 63.200 -0.053 0.000 1.118 212 S HN 0.617 nan 8.310 nan 0.000 0.461 213 I N 0.535 121.035 120.570 -0.117 0.000 2.208 213 I HA -0.156 4.014 4.170 -0.000 0.000 0.245 213 I C 2.430 178.425 176.117 -0.203 0.000 1.097 213 I CA 1.157 62.301 61.300 -0.260 0.000 1.363 213 I CB -0.263 37.359 38.000 -0.630 0.000 1.051 213 I HN 0.583 nan 8.210 nan 0.000 0.413 214 R N 0.095 120.461 120.500 -0.224 0.000 2.307 214 R HA 0.176 4.515 4.340 -0.000 0.000 0.200 214 R C 1.735 177.936 176.300 -0.164 0.000 0.893 214 R CA 0.711 56.644 56.100 -0.278 0.000 1.042 214 R CB 0.430 30.526 30.300 -0.342 0.000 1.059 214 R HN 0.335 nan 8.270 nan 0.000 0.530 215 G N 0.310 109.057 108.800 -0.089 0.000 3.277 215 G HA2 0.379 4.339 3.960 -0.000 0.000 0.243 215 G HA3 0.379 4.339 3.960 -0.000 0.000 0.243 215 G C 0.642 175.551 174.900 0.015 0.000 1.107 215 G CA 0.484 45.556 45.100 -0.047 0.000 0.771 215 G HN 0.338 nan 8.290 nan 0.000 0.544 216 A N -0.306 122.563 122.820 0.082 0.000 5.584 216 A HA -0.160 4.160 4.320 -0.000 0.000 0.303 216 A C 0.532 178.180 177.584 0.107 0.000 1.923 216 A CA 1.333 53.493 52.037 0.205 0.000 0.717 216 A CB -1.617 17.499 19.000 0.193 0.000 1.281 216 A HN 0.853 nan 8.150 nan 0.000 0.379 217 T N 1.115 115.671 114.554 0.004 0.000 2.809 217 T HA 0.679 5.029 4.350 -0.000 0.000 0.284 217 T C -0.180 174.603 174.700 0.138 0.000 0.992 217 T CA 0.451 62.547 62.100 -0.007 0.000 0.957 217 T CB 1.217 69.968 68.868 -0.195 0.000 0.942 217 T HN 1.715 nan 8.240 nan 0.000 0.439 218 T N 0.753 115.420 114.554 0.187 0.000 2.883 218 T HA 0.651 5.001 4.350 -0.000 0.000 0.301 218 T C -0.971 173.883 174.700 0.256 0.000 1.158 218 T CA -0.972 61.272 62.100 0.240 0.000 1.007 218 T CB 1.328 70.231 68.868 0.058 0.000 1.186 218 T HN 0.437 nan 8.240 nan 0.000 0.499 219 L N 2.068 123.429 121.223 0.230 0.000 2.265 219 L HA 0.540 4.880 4.340 -0.000 0.000 0.288 219 L C 0.067 176.847 176.870 -0.149 0.000 1.058 219 L CA -0.713 54.085 54.840 -0.069 0.000 0.809 219 L CB 0.681 42.696 42.059 -0.074 0.000 1.179 219 L HN 0.637 nan 8.230 nan 0.000 0.429 220 R N 2.510 122.865 120.500 -0.242 0.000 2.856 220 R HA 0.450 4.790 4.340 -0.000 0.000 0.258 220 R C -1.346 174.771 176.300 -0.305 0.000 1.066 220 R CA -0.791 55.159 56.100 -0.249 0.000 1.045 220 R CB 1.931 32.065 30.300 -0.277 0.000 1.178 220 R HN 0.537 nan 8.270 nan 0.000 0.499 221 D N -0.663 119.581 120.400 -0.259 0.000 2.457 221 D HA 0.246 4.886 4.640 -0.000 0.000 0.240 221 D C -0.040 176.129 176.300 -0.218 0.000 1.041 221 D CA -0.551 53.338 54.000 -0.185 0.000 0.861 221 D CB 1.011 41.770 40.800 -0.069 0.000 1.394 221 D HN 0.307 nan 8.370 nan 0.000 0.473 222 F N 0.630 120.584 119.950 0.006 0.000 2.802 222 F HA -0.001 4.526 4.527 -0.000 0.000 0.300 222 F C 2.319 178.145 175.800 0.043 0.000 1.168 222 F CA 0.432 58.448 58.000 0.027 0.000 1.433 222 F CB 0.261 39.296 39.000 0.060 0.000 1.115 222 F HN 0.340 nan 8.300 nan 0.000 0.582 223 S N -1.175 114.622 115.700 0.162 0.000 2.528 223 S HA 0.313 4.783 4.470 -0.000 0.000 0.219 223 S C 1.755 176.399 174.600 0.073 0.000 0.985 223 S CA 0.598 58.867 58.200 0.114 0.000 0.914 223 S CB 0.286 63.535 63.200 0.082 0.000 0.776 223 S HN 0.466 nan 8.310 nan 0.000 0.526 224 G N 0.306 109.124 108.800 0.030 0.000 2.255 224 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.196 224 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.196 224 G C 0.096 174.975 174.900 -0.035 0.000 0.998 224 G CA -0.104 44.996 45.100 -0.001 0.000 0.656 224 G HN 0.578 nan 8.290 nan 0.000 0.490 225 S N 0.043 115.722 115.700 -0.035 0.000 2.572 225 S HA 0.437 4.907 4.470 -0.000 0.000 0.279 225 S C 0.609 175.168 174.600 -0.069 0.000 1.341 225 S CA -0.071 58.105 58.200 -0.041 0.000 1.043 225 S CB 2.019 65.202 63.200 -0.029 0.000 0.887 225 S HN 0.697 nan 8.310 nan 0.000 0.516 226 V N 5.025 124.903 119.914 -0.060 0.000 2.339 226 V HA 0.103 4.223 4.120 -0.000 0.000 0.261 226 V C 1.019 177.071 176.094 -0.070 0.000 1.058 226 V CA -0.260 61.998 62.300 -0.069 0.000 0.897 226 V CB 0.133 31.922 31.823 -0.057 0.000 1.052 226 V HN 0.790 nan 8.190 nan 0.000 0.480 227 I N 2.656 123.177 120.570 -0.082 0.000 2.406 227 I HA 0.042 4.212 4.170 -0.000 0.000 0.249 227 I C 0.967 177.026 176.117 -0.096 0.000 1.122 227 I CA 1.183 62.437 61.300 -0.078 0.000 1.431 227 I CB -0.391 37.560 38.000 -0.083 0.000 1.087 227 I HN 0.674 nan 8.210 nan 0.000 0.424 228 Q N 0.180 119.909 119.800 -0.119 0.000 2.327 228 Q HA 0.383 4.723 4.340 -0.000 0.000 0.265 228 Q C -1.724 174.126 176.000 -0.251 0.000 0.993 228 Q CA -0.233 55.429 55.803 -0.235 0.000 0.885 228 Q CB 2.909 31.436 28.738 -0.352 0.000 1.379 228 Q HN -0.079 nan 8.270 nan 0.000 0.408 229 V N 5.221 124.971 119.914 -0.273 0.000 2.383 229 V HA 0.306 4.426 4.120 -0.000 0.000 0.275 229 V C 0.004 175.928 176.094 -0.282 0.000 1.036 229 V CA 0.027 62.227 62.300 -0.167 0.000 0.889 229 V CB 0.729 32.499 31.823 -0.089 0.000 0.985 229 V HN 0.816 nan 8.190 nan 0.000 0.459 230 F N 2.411 122.346 119.950 -0.024 0.000 2.383 230 F HA 0.584 5.111 4.527 -0.000 0.000 0.287 230 F C 1.209 176.957 175.800 -0.087 0.000 1.069 230 F CA 0.896 58.871 58.000 -0.041 0.000 1.402 230 F CB 0.266 39.241 39.000 -0.042 0.000 1.116 230 F HN 0.588 nan 8.300 nan 0.000 0.549 231 A N -0.351 122.494 122.820 0.041 0.000 2.594 231 A HA 0.779 5.099 4.320 -0.000 0.000 0.291 231 A C -1.449 176.162 177.584 0.045 0.000 1.105 231 A CA -0.587 51.416 52.037 -0.057 0.000 0.694 231 A CB 1.949 20.666 19.000 -0.471 0.000 1.291 231 A HN -0.077 nan 8.150 nan 0.000 0.410 232 K N -0.582 119.936 120.400 0.197 0.000 2.569 232 K HA 0.491 4.811 4.320 -0.000 0.000 0.259 232 K C 0.330 177.100 176.600 0.283 0.000 0.932 232 K CA 0.405 56.835 56.287 0.237 0.000 0.833 232 K CB 1.221 33.780 32.500 0.098 0.000 1.340 232 K HN 0.902 nan 8.250 nan 0.000 0.429 233 T N -1.332 113.348 114.554 0.209 0.000 3.044 233 T HA 0.100 4.450 4.350 -0.000 0.000 0.255 233 T C -0.208 174.476 174.700 -0.027 0.000 1.073 233 T CA 0.582 62.733 62.100 0.086 0.000 1.125 233 T CB -0.262 68.548 68.868 -0.097 0.000 0.908 233 T HN 0.631 nan 8.240 nan 0.000 0.480 234 D N 1.229 121.592 120.400 -0.062 0.000 2.735 234 D HA -0.114 4.526 4.640 -0.000 0.000 0.235 234 D C -0.426 175.777 176.300 -0.163 0.000 1.175 234 D CA 1.049 54.996 54.000 -0.088 0.000 0.683 234 D CB -1.470 39.321 40.800 -0.015 0.000 1.008 234 D HN 0.568 nan 8.370 nan 0.000 0.416 235 S N -1.424 114.096 115.700 -0.300 0.000 2.542 235 S HA 0.371 4.841 4.470 -0.000 0.000 0.276 235 S C -0.404 174.023 174.600 -0.288 0.000 1.148 235 S CA -0.745 57.241 58.200 -0.358 0.000 0.886 235 S CB 0.680 63.319 63.200 -0.935 0.000 1.109 235 S HN 0.185 nan 8.310 nan 0.000 0.458 236 W N 1.693 122.914 121.300 -0.132 0.000 3.139 236 W HA 0.296 4.956 4.660 0.000 0.000 0.260 236 W C 1.346 177.924 176.519 0.099 0.000 1.312 236 W CA -0.007 57.324 57.345 -0.022 0.000 1.606 236 W CB 0.360 29.807 29.460 -0.023 0.000 1.118 236 W HN 0.662 nan 8.180 nan 0.000 0.675 237 D N -1.494 119.020 120.400 0.191 0.000 2.355 237 D HA 0.023 4.663 4.640 -0.000 0.000 0.206 237 D C -0.249 176.183 176.300 0.220 0.000 1.010 237 D CA 0.641 54.795 54.000 0.257 0.000 0.875 237 D CB 0.428 41.351 40.800 0.205 0.000 0.966 237 D HN 0.153 nan 8.370 nan 0.000 0.512 238 Y N -0.840 119.503 120.300 0.073 0.000 2.562 238 Y HA 0.555 5.105 4.550 -0.000 0.000 0.345 238 Y C -1.156 174.690 175.900 -0.090 0.000 1.045 238 Y CA -1.829 56.094 58.100 -0.294 0.000 1.028 238 Y CB 0.474 38.727 38.460 -0.345 0.000 1.297 238 Y HN -0.088 nan 8.280 nan 0.000 0.463 239 W N -0.235 121.001 121.300 -0.106 0.000 2.959 239 W HA 0.729 5.389 4.660 -0.000 0.000 0.358 239 W C -2.531 173.805 176.519 -0.304 0.000 1.228 239 W CA -2.011 55.197 57.345 -0.228 0.000 1.183 239 W CB 0.601 29.986 29.460 -0.124 0.000 1.467 239 W HN 0.495 nan 8.180 nan 0.000 0.578 240 Y N 0.849 121.309 120.300 0.267 0.000 2.313 240 Y HA 0.415 4.965 4.550 -0.000 0.000 0.332 240 Y C 0.801 176.832 175.900 0.219 0.000 1.071 240 Y CA -0.491 57.698 58.100 0.148 0.000 1.169 240 Y CB 1.266 39.784 38.460 0.096 0.000 1.192 240 Y HN 0.631 nan 8.280 nan 0.000 0.487 241 C N 0.663 120.127 119.300 0.273 0.000 3.228 241 C HA 0.352 4.812 4.460 -0.000 0.000 0.290 241 C C 0.134 175.219 174.990 0.158 0.000 1.301 241 C CA -0.655 58.498 59.018 0.225 0.000 1.703 241 C CB -1.399 26.428 27.740 0.144 0.000 2.141 241 C HN 0.928 nan 8.230 nan 0.000 0.656 242 C N -0.565 118.813 119.300 0.130 0.000 3.307 242 C HA 0.851 5.311 4.460 -0.000 0.000 0.333 242 C C -1.160 173.843 174.990 0.021 0.000 1.291 242 C CA -0.715 58.347 59.018 0.074 0.000 1.273 242 C CB 0.599 28.351 27.740 0.020 0.000 1.580 242 C HN 0.148 nan 8.230 nan 0.000 0.481 243 V N 0.033 119.946 119.914 -0.001 0.000 2.841 243 V HA 0.879 4.999 4.120 -0.000 0.000 0.310 243 V C -1.210 174.848 176.094 -0.061 0.000 1.090 243 V CA -0.052 62.214 62.300 -0.056 0.000 0.930 243 V CB 1.781 33.582 31.823 -0.037 0.000 1.014 243 V HN 1.135 nan 8.190 nan 0.000 0.425 244 D N 0.951 121.301 120.400 -0.083 0.000 2.596 244 D HA 0.792 5.432 4.640 -0.000 0.000 0.234 244 D C -1.654 174.660 176.300 0.022 0.000 1.181 244 D CA -0.283 53.725 54.000 0.014 0.000 0.856 244 D CB 2.621 43.473 40.800 0.086 0.000 1.498 244 D HN 0.489 nan 8.370 nan 0.000 0.446 245 V N 0.981 120.852 119.914 -0.073 0.000 2.760 245 V HA 0.572 4.692 4.120 -0.000 0.000 0.309 245 V C -0.729 175.064 176.094 -0.502 0.000 1.077 245 V CA -0.750 61.314 62.300 -0.394 0.000 0.910 245 V CB 1.996 33.350 31.823 -0.781 0.000 1.008 245 V HN 0.553 nan 8.190 nan 0.000 0.424 246 S N 2.519 117.708 115.700 -0.852 0.000 2.594 246 S HA 0.338 4.808 4.470 -0.000 0.000 0.322 246 S C 0.835 175.194 174.600 -0.402 0.000 1.085 246 S CA -0.189 57.527 58.200 -0.808 0.000 1.116 246 S CB 1.259 63.604 63.200 -1.425 0.000 0.979 246 S HN 0.880 nan 8.310 nan 0.000 0.465 247 V N 3.859 123.644 119.914 -0.214 0.000 2.427 247 V HA -0.040 4.080 4.120 -0.000 0.000 0.248 247 V C 2.131 178.223 176.094 -0.004 0.000 1.051 247 V CA 2.036 64.318 62.300 -0.030 0.000 1.048 247 V CB -1.426 30.450 31.823 0.089 0.000 0.666 247 V HN 0.857 nan 8.190 nan 0.000 0.456 248 S N 1.001 116.668 115.700 -0.055 0.000 2.387 248 S HA -0.152 4.318 4.470 -0.000 0.000 0.226 248 S C 2.174 176.749 174.600 -0.041 0.000 1.026 248 S CA 1.355 59.539 58.200 -0.027 0.000 0.972 248 S CB -0.581 62.600 63.200 -0.033 0.000 0.814 248 S HN 0.642 nan 8.310 nan 0.000 0.477 249 R N 0.438 120.872 120.500 -0.109 0.000 2.276 249 R HA 0.120 4.460 4.340 -0.000 0.000 0.196 249 R C 0.070 176.328 176.300 -0.070 0.000 0.961 249 R CA 0.274 56.325 56.100 -0.083 0.000 1.024 249 R CB -0.046 30.183 30.300 -0.117 0.000 0.940 249 R HN 0.164 nan 8.270 nan 0.000 0.480 250 Q N 0.125 119.872 119.800 -0.090 0.000 2.487 250 Q HA -0.194 4.146 4.340 -0.000 0.000 0.279 250 Q C -0.808 175.164 176.000 -0.047 0.000 1.228 250 Q CA 1.777 57.560 55.803 -0.033 0.000 0.873 250 Q CB -1.745 27.014 28.738 0.034 0.000 1.260 250 Q HN 0.578 nan 8.270 nan 0.000 0.471 251 M N -2.239 117.259 119.600 -0.170 0.000 2.631 251 M HA 0.778 5.258 4.480 -0.000 0.000 0.288 251 M C -0.989 175.185 176.300 -0.210 0.000 1.260 251 M CA -1.249 53.977 55.300 -0.122 0.000 0.842 251 M CB 2.656 35.254 32.600 -0.004 0.000 1.743 251 M HN 0.095 nan 8.290 nan 0.000 0.461 252 L N 1.624 122.772 121.223 -0.125 0.000 2.346 252 L HA 0.988 5.328 4.340 -0.000 0.000 0.274 252 L C -1.350 175.518 176.870 -0.003 0.000 1.007 252 L CA -0.367 54.348 54.840 -0.208 0.000 0.818 252 L CB 1.887 43.569 42.059 -0.629 0.000 1.284 252 L HN 1.013 nan 8.230 nan 0.000 0.424 253 A N 2.477 125.310 122.820 0.022 0.000 2.355 253 A HA 0.725 5.045 4.320 -0.000 0.000 0.317 253 A C -0.741 176.752 177.584 -0.151 0.000 1.094 253 A CA -0.437 51.537 52.037 -0.105 0.000 0.764 253 A CB 1.780 20.574 19.000 -0.343 0.000 1.230 253 A HN 0.610 nan 8.150 nan 0.000 0.448 254 T N 1.149 115.625 114.554 -0.130 0.000 2.991 254 T HA 0.626 4.976 4.350 -0.000 0.000 0.303 254 T C 0.020 174.735 174.700 0.026 0.000 1.015 254 T CA 0.276 62.324 62.100 -0.087 0.000 1.007 254 T CB 0.983 69.732 68.868 -0.198 0.000 1.034 254 T HN 1.363 nan 8.240 nan 0.000 0.446 255 G N 2.863 111.696 108.800 0.056 0.000 2.434 255 G HA2 0.634 4.593 3.960 -0.000 0.000 0.330 255 G HA3 0.634 4.593 3.960 -0.000 0.000 0.330 255 G C -0.855 174.123 174.900 0.131 0.000 1.155 255 G CA -0.700 44.438 45.100 0.063 0.000 0.917 255 G HN 0.821 nan 8.290 nan 0.000 0.493 256 D N -2.081 118.316 120.400 -0.005 0.000 2.467 256 D HA 0.363 5.003 4.640 -0.000 0.000 0.245 256 D C 1.256 177.393 176.300 -0.271 0.000 1.038 256 D CA -0.103 53.781 54.000 -0.192 0.000 1.038 256 D CB 1.130 41.679 40.800 -0.418 0.000 1.278 256 D HN 0.310 nan 8.370 nan 0.000 0.564 257 S N -1.694 113.716 115.700 -0.485 0.000 2.555 257 S HA -0.088 4.382 4.470 -0.000 0.000 0.230 257 S C 1.534 175.901 174.600 -0.387 0.000 0.978 257 S CA 1.024 58.888 58.200 -0.560 0.000 0.934 257 S CB -1.082 61.374 63.200 -1.241 0.000 0.766 257 S HN 0.701 nan 8.310 nan 0.000 0.533 258 T N -3.105 111.255 114.554 -0.324 0.000 3.040 258 T HA 0.508 4.858 4.350 -0.000 0.000 0.252 258 T C 1.527 176.132 174.700 -0.157 0.000 1.064 258 T CA 0.757 62.708 62.100 -0.247 0.000 1.110 258 T CB -0.005 68.679 68.868 -0.307 0.000 0.921 258 T HN 1.062 nan 8.240 nan 0.000 0.480 259 G N 0.806 109.528 108.800 -0.129 0.000 2.234 259 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.153 259 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.153 259 G C -0.023 174.861 174.900 -0.026 0.000 1.013 259 G CA -0.631 44.450 45.100 -0.033 0.000 0.712 259 G HN 0.603 nan 8.290 nan 0.000 0.491 260 R N -0.387 120.063 120.500 -0.083 0.000 2.459 260 R HA 0.737 5.076 4.340 -0.000 0.000 0.281 260 R C -0.415 175.865 176.300 -0.034 0.000 1.050 260 R CA -0.584 55.472 56.100 -0.074 0.000 1.055 260 R CB 1.209 31.446 30.300 -0.105 0.000 1.045 260 R HN 0.198 nan 8.270 nan 0.000 0.495 261 L N 3.217 124.422 121.223 -0.031 0.000 2.346 261 L HA 0.474 4.814 4.340 -0.000 0.000 0.276 261 L C -1.463 175.435 176.870 0.046 0.000 1.006 261 L CA -0.357 54.474 54.840 -0.014 0.000 0.817 261 L CB 1.521 43.520 42.059 -0.101 0.000 1.272 261 L HN 0.500 nan 8.230 nan 0.000 0.421 262 L N 5.295 126.549 121.223 0.051 0.000 2.313 262 L HA 0.520 4.860 4.340 -0.000 0.000 0.283 262 L C -1.506 175.384 176.870 0.034 0.000 1.013 262 L CA -0.836 54.038 54.840 0.057 0.000 0.816 262 L CB 1.665 43.758 42.059 0.056 0.000 1.236 262 L HN 0.520 nan 8.230 nan 0.000 0.419 263 L N 5.532 126.809 121.223 0.089 0.000 2.333 263 L HA 0.618 4.958 4.340 -0.000 0.000 0.280 263 L C -0.619 176.262 176.870 0.018 0.000 1.004 263 L CA -0.275 54.598 54.840 0.054 0.000 0.820 263 L CB 1.698 43.805 42.059 0.079 0.000 1.247 263 L HN 0.435 nan 8.230 nan 0.000 0.416 264 L N 1.589 122.803 121.223 -0.014 0.000 2.371 264 L HA 0.830 5.170 4.340 -0.000 0.000 0.262 264 L C 0.623 177.450 176.870 -0.071 0.000 1.006 264 L CA -0.507 54.299 54.840 -0.057 0.000 0.818 264 L CB 1.824 43.930 42.059 0.077 0.000 1.354 264 L HN 0.625 nan 8.230 nan 0.000 0.415 265 G N 0.409 109.089 108.800 -0.199 0.000 2.569 265 G HA2 0.376 4.336 3.960 -0.000 0.000 0.249 265 G HA3 0.376 4.336 3.960 -0.000 0.000 0.249 265 G C 0.667 175.691 174.900 0.206 0.000 1.216 265 G CA -0.512 44.597 45.100 0.015 0.000 0.845 265 G HN 0.665 nan 8.290 nan 0.000 0.568 266 L N 0.440 121.796 121.223 0.221 0.000 2.456 266 L HA -0.016 4.324 4.340 -0.000 0.000 0.224 266 L C 2.082 179.167 176.870 0.359 0.000 1.148 266 L CA 0.929 55.979 54.840 0.349 0.000 0.825 266 L CB -0.128 42.070 42.059 0.233 0.000 0.937 266 L HN 0.720 nan 8.230 nan 0.000 0.450 267 D N -1.037 119.520 120.400 0.260 0.000 2.347 267 D HA -0.006 4.634 4.640 -0.000 0.000 0.213 267 D C 1.501 177.869 176.300 0.113 0.000 0.985 267 D CA 0.982 55.081 54.000 0.165 0.000 0.879 267 D CB 0.317 41.202 40.800 0.142 0.000 0.919 267 D HN 0.214 nan 8.370 nan 0.000 0.526 268 G N 0.156 109.066 108.800 0.184 0.000 2.255 268 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.196 268 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.196 268 G C 0.244 175.225 174.900 0.135 0.000 0.998 268 G CA 0.010 45.155 45.100 0.075 0.000 0.656 268 G HN 0.773 nan 8.290 nan 0.000 0.490 269 H N 1.549 120.665 119.070 0.077 0.000 2.732 269 H HA 0.526 5.082 4.556 -0.000 0.000 0.351 269 H C -0.220 175.159 175.328 0.085 0.000 1.090 269 H CA 0.218 56.305 56.048 0.064 0.000 1.431 269 H CB 0.805 30.597 29.762 0.050 0.000 1.447 269 H HN 0.342 nan 8.280 nan 0.000 0.582 270 E N 2.800 123.002 120.200 0.003 0.000 2.376 270 E HA 0.036 4.386 4.350 -0.000 0.000 0.266 270 E C 0.633 177.192 176.600 -0.068 0.000 1.009 270 E CA 0.027 56.406 56.400 -0.036 0.000 0.902 270 E CB 0.880 30.595 29.700 0.025 0.000 0.972 270 E HN 0.684 nan 8.360 nan 0.000 0.439 271 I N 3.063 123.594 120.570 -0.065 0.000 3.718 271 I HA 0.144 4.314 4.170 -0.000 0.000 0.297 271 I C 0.123 176.342 176.117 0.170 0.000 1.220 271 I CA 0.122 61.438 61.300 0.026 0.000 1.381 271 I CB 0.614 38.607 38.000 -0.011 0.000 1.238 271 I HN 0.352 nan 8.210 nan 0.000 0.448 272 F N 1.179 121.100 119.950 -0.049 0.000 2.672 272 F HA 0.460 4.987 4.527 -0.000 0.000 0.311 272 F C -1.291 174.473 175.800 -0.059 0.000 1.113 272 F CA -0.824 57.146 58.000 -0.051 0.000 0.996 272 F CB 1.313 40.274 39.000 -0.065 0.000 1.286 272 F HN -0.305 nan 8.300 nan 0.000 0.441 273 K N 4.516 124.516 120.400 -0.667 0.000 2.616 273 K HA 0.568 4.888 4.320 -0.000 0.000 0.255 273 K C -2.005 174.192 176.600 -0.670 0.000 0.995 273 K CA -0.338 55.668 56.287 -0.469 0.000 0.860 273 K CB 1.637 34.021 32.500 -0.193 0.000 1.264 273 K HN 0.667 nan 8.250 nan 0.000 0.451 274 E N 2.007 121.876 120.200 -0.552 0.000 2.390 274 E HA 0.226 4.576 4.350 -0.000 0.000 0.280 274 E C -1.996 174.491 176.600 -0.188 0.000 0.992 274 E CA -0.747 55.407 56.400 -0.412 0.000 0.790 274 E CB 1.693 31.058 29.700 -0.558 0.000 1.248 274 E HN 0.402 nan 8.360 nan 0.000 0.447 275 K N 3.280 123.600 120.400 -0.133 0.000 2.292 275 K HA 0.246 4.566 4.320 -0.000 0.000 0.290 275 K C 0.176 176.754 176.600 -0.037 0.000 1.083 275 K CA 0.142 56.380 56.287 -0.081 0.000 0.918 275 K CB 0.046 32.499 32.500 -0.078 0.000 1.089 275 K HN 0.512 nan 8.250 nan 0.000 0.473 276 L N 3.472 124.674 121.223 -0.035 0.000 2.556 276 L HA 0.180 4.520 4.340 -0.000 0.000 0.226 276 L C 0.657 177.467 176.870 -0.100 0.000 1.089 276 L CA -0.132 54.680 54.840 -0.046 0.000 0.864 276 L CB 0.032 41.909 42.059 -0.302 0.000 1.067 276 L HN 0.608 nan 8.230 nan 0.000 0.477 277 H N -0.574 118.519 119.070 0.038 0.000 2.834 277 H HA 0.309 4.865 4.556 -0.000 0.000 0.369 277 H C -0.140 175.181 175.328 -0.011 0.000 1.174 277 H CA -0.624 55.440 56.048 0.026 0.000 1.165 277 H CB 2.076 31.841 29.762 0.005 0.000 1.820 277 H HN -0.143 nan 8.280 nan 0.000 0.558 278 K N 0.305 120.775 120.400 0.117 0.000 2.444 278 K HA 0.342 4.662 4.320 -0.000 0.000 0.193 278 K C 0.203 176.812 176.600 0.015 0.000 1.024 278 K CA 0.176 56.489 56.287 0.042 0.000 1.077 278 K CB 0.697 33.216 32.500 0.031 0.000 0.833 278 K HN 0.473 nan 8.250 nan 0.000 0.517 279 A N 0.935 123.768 122.820 0.022 0.000 2.557 279 A HA 0.275 4.595 4.320 -0.000 0.000 0.292 279 A C -1.327 176.218 177.584 -0.065 0.000 1.139 279 A CA -0.884 51.133 52.037 -0.034 0.000 0.665 279 A CB 0.612 19.594 19.000 -0.030 0.000 1.285 279 A HN 0.080 nan 8.150 nan 0.000 0.433 280 K N 0.544 120.881 120.400 -0.106 0.000 2.510 280 K HA 0.098 4.418 4.320 -0.000 0.000 0.272 280 K C -0.607 175.907 176.600 -0.144 0.000 1.025 280 K CA 0.343 56.549 56.287 -0.136 0.000 1.134 280 K CB -0.093 32.340 32.500 -0.111 0.000 0.827 280 K HN 0.425 nan 8.250 nan 0.000 0.485 281 V N 6.168 125.996 119.914 -0.143 0.000 2.370 281 V HA -0.029 4.091 4.120 -0.000 0.000 0.257 281 V C 1.585 177.618 176.094 -0.102 0.000 1.064 281 V CA 0.314 62.514 62.300 -0.167 0.000 0.975 281 V CB 0.355 32.110 31.823 -0.114 0.000 1.067 281 V HN 1.048 nan 8.190 nan 0.000 0.485 282 T N 1.050 115.539 114.554 -0.108 0.000 2.942 282 T HA -0.037 4.313 4.350 -0.000 0.000 0.265 282 T C 0.582 175.307 174.700 0.043 0.000 1.062 282 T CA 0.810 62.892 62.100 -0.031 0.000 1.139 282 T CB -0.017 68.817 68.868 -0.056 0.000 0.883 282 T HN 0.661 nan 8.240 nan 0.000 0.468 283 H N -0.127 118.863 119.070 -0.134 0.000 3.038 283 H HA 0.648 5.204 4.556 -0.000 0.000 0.362 283 H C -1.666 173.592 175.328 -0.118 0.000 1.167 283 H CA -0.383 55.596 56.048 -0.115 0.000 1.197 283 H CB 1.810 31.460 29.762 -0.186 0.000 1.840 283 H HN 0.367 nan 8.280 nan 0.000 0.540 284 A N 3.677 126.148 122.820 -0.581 0.000 2.398 284 A HA 0.590 4.910 4.320 -0.000 0.000 0.301 284 A C -1.226 176.023 177.584 -0.559 0.000 1.041 284 A CA -0.615 51.157 52.037 -0.441 0.000 0.711 284 A CB 1.459 20.261 19.000 -0.329 0.000 1.240 284 A HN 0.696 nan 8.150 nan 0.000 0.420 285 E N 1.944 121.957 120.200 -0.313 0.000 2.278 285 E HA 0.554 4.904 4.350 -0.000 0.000 0.272 285 E C -1.611 175.009 176.600 0.033 0.000 0.890 285 E CA -0.511 55.845 56.400 -0.074 0.000 0.770 285 E CB 1.090 30.916 29.700 0.210 0.000 1.212 285 E HN 0.515 nan 8.360 nan 0.000 0.415 286 F N 2.600 122.602 119.950 0.087 0.000 2.484 286 F HA 0.139 4.666 4.527 -0.000 0.000 0.360 286 F C 1.311 177.140 175.800 0.050 0.000 1.101 286 F CA -0.320 57.709 58.000 0.049 0.000 1.251 286 F CB 0.456 39.438 39.000 -0.029 0.000 1.132 286 F HN 0.356 nan 8.300 nan 0.000 0.570 287 N N 4.705 123.420 118.700 0.024 0.000 2.452 287 N HA 0.066 4.806 4.740 -0.000 0.000 0.266 287 N C -1.892 173.498 175.510 -0.201 0.000 1.175 287 N CA -1.308 51.499 53.050 -0.405 0.000 0.945 287 N CB 1.337 39.325 38.487 -0.831 0.000 1.063 287 N HN 0.211 nan 8.380 nan 0.000 0.472 288 P HA -0.012 nan 4.420 nan 0.000 0.220 288 P C 0.746 177.966 177.300 -0.133 0.000 1.148 288 P CA 1.196 64.239 63.100 -0.095 0.000 0.803 288 P CB 0.353 32.018 31.700 -0.058 0.000 0.782 289 R N -2.314 118.074 120.500 -0.187 0.000 2.254 289 R HA 0.182 4.522 4.340 -0.000 0.000 0.195 289 R C 0.182 176.354 176.300 -0.215 0.000 0.957 289 R CA 0.252 56.250 56.100 -0.170 0.000 1.024 289 R CB -0.044 30.161 30.300 -0.159 0.000 0.952 289 R HN 0.131 nan 8.270 nan 0.000 0.484 290 C N 1.523 120.632 119.300 -0.318 0.000 2.978 290 C HA 0.206 4.666 4.460 -0.000 0.000 0.274 290 C C 0.835 175.537 174.990 -0.480 0.000 1.087 290 C CA -0.983 57.746 59.018 -0.482 0.000 1.453 290 C CB -0.072 27.250 27.740 -0.696 0.000 1.838 290 C HN 0.378 nan 8.230 nan 0.000 0.470 291 D N 2.105 122.353 120.400 -0.254 0.000 2.248 291 D HA -0.200 4.440 4.640 -0.000 0.000 0.191 291 D C 1.752 178.097 176.300 0.075 0.000 1.013 291 D CA 2.250 56.214 54.000 -0.059 0.000 0.883 291 D CB -0.023 40.793 40.800 0.026 0.000 0.915 291 D HN 0.922 nan 8.370 nan 0.000 0.448 292 W N -0.224 121.122 121.300 0.076 0.000 3.003 292 W HA 0.230 4.890 4.660 0.000 0.000 0.257 292 W C 0.362 176.926 176.519 0.075 0.000 1.308 292 W CA -0.443 56.948 57.345 0.077 0.000 1.529 292 W CB -0.359 29.129 29.460 0.046 0.000 1.115 292 W HN -0.081 nan 8.180 nan 0.000 0.659 293 L N 2.996 124.111 121.223 -0.181 0.000 2.265 293 L HA 0.403 4.743 4.340 -0.000 0.000 0.288 293 L C -0.612 176.272 176.870 0.024 0.000 1.058 293 L CA -0.269 54.502 54.840 -0.115 0.000 0.809 293 L CB 1.378 43.166 42.059 -0.451 0.000 1.179 293 L HN -0.026 nan 8.230 nan 0.000 0.429 294 M N 5.390 125.069 119.600 0.131 0.000 2.326 294 M HA 0.639 5.119 4.480 -0.000 0.000 0.306 294 M C -1.179 175.245 176.300 0.206 0.000 1.054 294 M CA -0.289 55.076 55.300 0.108 0.000 0.922 294 M CB 1.929 34.491 32.600 -0.064 0.000 1.632 294 M HN 0.596 nan 8.290 nan 0.000 0.436 295 A N 2.626 125.536 122.820 0.150 0.000 2.324 295 A HA 0.865 5.185 4.320 -0.000 0.000 0.330 295 A C -0.526 177.077 177.584 0.031 0.000 1.165 295 A CA -0.418 51.628 52.037 0.015 0.000 0.813 295 A CB 0.861 19.691 19.000 -0.283 0.000 1.197 295 A HN 0.832 nan 8.150 nan 0.000 0.484 296 T N -0.628 114.000 114.554 0.125 0.000 2.893 296 T HA 0.740 5.090 4.350 -0.000 0.000 0.293 296 T C -0.163 174.522 174.700 -0.026 0.000 1.027 296 T CA -0.162 61.986 62.100 0.080 0.000 0.988 296 T CB 1.339 70.365 68.868 0.265 0.000 1.043 296 T HN 1.245 nan 8.240 nan 0.000 0.461 297 S N 1.394 116.996 115.700 -0.163 0.000 2.664 297 S HA 0.890 5.360 4.470 -0.000 0.000 0.304 297 S C -0.403 173.946 174.600 -0.417 0.000 1.099 297 S CA -0.827 57.215 58.200 -0.263 0.000 1.003 297 S CB 1.750 64.812 63.200 -0.230 0.000 1.092 297 S HN 1.181 nan 8.310 nan 0.000 0.525 298 S N -0.399 115.061 115.700 -0.400 0.000 2.547 298 S HA 0.340 4.810 4.470 -0.000 0.000 0.270 298 S C 0.479 174.967 174.600 -0.187 0.000 1.150 298 S CA -0.178 57.798 58.200 -0.373 0.000 0.850 298 S CB 1.320 64.141 63.200 -0.633 0.000 1.118 298 S HN 1.783 nan 8.310 nan 0.000 0.461 299 V N 1.504 121.345 119.914 -0.123 0.000 3.241 299 V HA 0.049 4.169 4.120 -0.000 0.000 0.269 299 V C 1.469 177.541 176.094 -0.037 0.000 1.151 299 V CA 2.207 64.468 62.300 -0.064 0.000 1.158 299 V CB -1.006 30.795 31.823 -0.036 0.000 0.764 299 V HN 0.902 nan 8.190 nan 0.000 0.508 300 D N 1.053 121.436 120.400 -0.028 0.000 2.390 300 D HA 0.119 4.759 4.640 -0.000 0.000 0.235 300 D C 1.172 177.488 176.300 0.026 0.000 1.040 300 D CA 0.766 54.778 54.000 0.021 0.000 0.923 300 D CB -0.282 40.565 40.800 0.078 0.000 0.886 300 D HN 1.272 nan 8.370 nan 0.000 0.532 301 A N -1.131 121.687 122.820 -0.004 0.000 2.945 301 A HA -0.129 4.191 4.320 -0.000 0.000 0.251 301 A C 0.722 178.340 177.584 0.057 0.000 1.355 301 A CA 1.262 53.309 52.037 0.017 0.000 0.905 301 A CB -2.726 16.302 19.000 0.046 0.000 1.104 301 A HN 0.884 nan 8.150 nan 0.000 0.733 302 T N -3.038 111.537 114.554 0.035 0.000 2.916 302 T HA 0.736 5.086 4.350 -0.000 0.000 0.292 302 T C -0.475 174.226 174.700 0.003 0.000 1.055 302 T CA -0.263 61.877 62.100 0.067 0.000 1.009 302 T CB 2.345 71.236 68.868 0.038 0.000 1.118 302 T HN 1.187 nan 8.240 nan 0.000 0.497 303 V N 2.144 122.050 119.914 -0.012 0.000 2.495 303 V HA 0.602 4.722 4.120 -0.000 0.000 0.298 303 V C -0.171 175.831 176.094 -0.154 0.000 1.031 303 V CA -0.804 61.442 62.300 -0.091 0.000 0.871 303 V CB 1.647 33.370 31.823 -0.168 0.000 0.988 303 V HN 0.915 nan 8.190 nan 0.000 0.432 304 K N 4.240 124.569 120.400 -0.118 0.000 2.318 304 K HA 0.761 5.081 4.320 -0.000 0.000 0.249 304 K C -1.445 174.864 176.600 -0.485 0.000 0.942 304 K CA -0.726 55.308 56.287 -0.422 0.000 0.808 304 K CB 2.570 34.690 32.500 -0.633 0.000 1.189 304 K HN 0.454 nan 8.250 nan 0.000 0.428 305 L N 1.565 122.386 121.223 -0.671 0.000 2.334 305 L HA 0.567 4.907 4.340 -0.000 0.000 0.273 305 L C -1.255 175.243 176.870 -0.620 0.000 1.013 305 L CA -0.784 53.747 54.840 -0.515 0.000 0.816 305 L CB 1.018 42.773 42.059 -0.505 0.000 1.278 305 L HN 0.541 nan 8.230 nan 0.000 0.431 306 W N 0.634 121.924 121.300 -0.017 0.000 2.936 306 W HA 0.355 5.015 4.660 -0.001 0.000 0.338 306 W C -0.631 175.946 176.519 0.096 0.000 1.121 306 W CA -0.516 56.842 57.345 0.020 0.000 1.209 306 W CB 1.311 30.744 29.460 -0.044 0.000 1.420 306 W HN 0.239 nan 8.180 nan 0.000 0.516 307 D N 2.118 122.717 120.400 0.332 0.000 2.412 307 D HA 0.157 4.796 4.640 -0.000 0.000 0.224 307 D C 0.450 176.870 176.300 0.201 0.000 1.093 307 D CA -0.285 53.916 54.000 0.335 0.000 0.850 307 D CB 1.587 42.465 40.800 0.130 0.000 1.046 307 D HN 0.220 nan 8.370 nan 0.000 0.507 308 L N 4.257 125.623 121.223 0.239 0.000 2.362 308 L HA -0.034 4.306 4.340 -0.000 0.000 0.219 308 L C 2.363 179.254 176.870 0.035 0.000 1.134 308 L CA 0.992 55.884 54.840 0.088 0.000 0.807 308 L CB -0.446 41.698 42.059 0.142 0.000 0.927 308 L HN 0.522 nan 8.230 nan 0.000 0.447 309 R N -1.255 119.265 120.500 0.033 0.000 2.310 309 R HA 0.035 4.375 4.340 -0.000 0.000 0.202 309 R C 0.271 176.533 176.300 -0.064 0.000 0.933 309 R CA 0.311 56.389 56.100 -0.038 0.000 1.054 309 R CB -0.222 30.017 30.300 -0.101 0.000 0.985 309 R HN 0.172 nan 8.270 nan 0.000 0.489 310 N N 1.077 119.745 118.700 -0.054 0.000 2.711 310 N HA 0.237 4.977 4.740 -0.000 0.000 0.263 310 N C -1.710 173.799 175.510 -0.002 0.000 1.667 310 N CA -0.339 52.689 53.050 -0.036 0.000 0.785 310 N CB 0.736 39.186 38.487 -0.061 0.000 1.231 310 N HN 0.270 nan 8.380 nan 0.000 0.503 311 I N 1.124 121.673 120.570 -0.035 0.000 2.436 311 I HA 0.381 4.551 4.170 -0.000 0.000 0.289 311 I C 0.016 176.158 176.117 0.041 0.000 1.010 311 I CA -0.310 60.946 61.300 -0.073 0.000 1.098 311 I CB 1.617 39.396 38.000 -0.368 0.000 1.266 311 I HN 0.016 nan 8.210 nan 0.000 0.434 312 K N 3.692 124.214 120.400 0.203 0.000 2.703 312 K HA 0.234 4.554 4.320 -0.000 0.000 0.196 312 K C -0.851 175.938 176.600 0.315 0.000 1.457 312 K CA 0.170 56.636 56.287 0.298 0.000 1.115 312 K CB 0.418 33.006 32.500 0.146 0.000 1.661 312 K HN 0.797 nan 8.250 nan 0.000 0.552 313 D N -1.144 119.410 120.400 0.255 0.000 2.825 313 D HA 0.013 4.653 4.640 -0.000 0.000 0.327 313 D C -0.089 176.362 176.300 0.253 0.000 1.277 313 D CA -0.513 53.601 54.000 0.191 0.000 0.950 313 D CB 0.315 41.175 40.800 0.101 0.000 1.438 313 D HN -0.029 nan 8.370 nan 0.000 0.526 314 K N -0.598 119.923 120.400 0.201 0.000 2.520 314 K HA -0.074 4.246 4.320 -0.000 0.000 0.197 314 K C 0.249 177.086 176.600 0.395 0.000 1.043 314 K CA 0.881 57.343 56.287 0.292 0.000 0.944 314 K CB -0.346 32.250 32.500 0.159 0.000 0.770 314 K HN 0.140 nan 8.250 nan 0.000 0.480 315 N N 0.623 119.468 118.700 0.241 0.000 2.205 315 N HA 0.067 4.807 4.740 -0.000 0.000 0.201 315 N C 0.360 175.815 175.510 -0.090 0.000 1.128 315 N CA 0.132 53.209 53.050 0.045 0.000 0.867 315 N CB 0.821 39.304 38.487 -0.005 0.000 0.996 315 N HN 0.122 nan 8.380 nan 0.000 0.503 316 S N 0.616 116.426 115.700 0.183 0.000 2.607 316 S HA -0.012 4.458 4.470 -0.000 0.000 0.224 316 S C 0.384 175.034 174.600 0.084 0.000 0.969 316 S CA -0.108 58.193 58.200 0.169 0.000 0.927 316 S CB -0.420 62.964 63.200 0.307 0.000 0.772 316 S HN 0.473 nan 8.310 nan 0.000 0.533 317 Y N 0.564 120.751 120.300 -0.188 0.000 2.379 317 Y HA 0.363 4.913 4.550 0.000 0.000 0.337 317 Y C 1.171 176.855 175.900 -0.359 0.000 1.238 317 Y CA -0.884 56.782 58.100 -0.724 0.000 1.405 317 Y CB 0.140 37.782 38.460 -1.364 0.000 1.310 317 Y HN 0.095 nan 8.280 nan 0.000 0.569 318 I N -0.572 119.893 120.570 -0.175 0.000 3.854 318 I HA 0.652 4.822 4.170 -0.000 0.000 0.312 318 I C 0.389 176.496 176.117 -0.017 0.000 1.273 318 I CA 0.098 61.353 61.300 -0.076 0.000 1.298 318 I CB 0.269 38.274 38.000 0.008 0.000 1.071 318 I HN 0.632 nan 8.210 nan 0.000 0.428 319 A N 1.097 123.888 122.820 -0.048 0.000 2.604 319 A HA 0.687 5.007 4.320 -0.000 0.000 0.295 319 A C -1.307 176.175 177.584 -0.169 0.000 1.067 319 A CA -0.466 51.549 52.037 -0.037 0.000 0.683 319 A CB 1.673 20.614 19.000 -0.097 0.000 1.281 319 A HN 0.293 nan 8.150 nan 0.000 0.407 320 E N 1.319 121.429 120.200 -0.151 0.000 2.275 320 E HA 0.622 4.972 4.350 -0.000 0.000 0.270 320 E C -1.754 174.736 176.600 -0.182 0.000 0.882 320 E CA -0.595 55.614 56.400 -0.318 0.000 0.758 320 E CB 1.380 30.810 29.700 -0.450 0.000 1.195 320 E HN 0.583 nan 8.360 nan 0.000 0.419 321 M N 6.108 125.589 119.600 -0.199 0.000 2.027 321 M HA 0.312 4.792 4.480 -0.000 0.000 0.329 321 M C -2.414 173.901 176.300 0.025 0.000 0.971 321 M CA -1.944 53.271 55.300 -0.141 0.000 0.933 321 M CB 1.592 33.933 32.600 -0.432 0.000 1.392 321 M HN 0.126 nan 8.290 nan 0.000 0.394 322 P HA 0.116 nan 4.420 nan 0.000 0.276 322 P C -0.970 176.349 177.300 0.031 0.000 1.230 322 P CA 0.242 63.377 63.100 0.058 0.000 0.776 322 P CB 0.738 32.450 31.700 0.019 0.000 0.888 323 H N 1.324 120.411 119.070 0.029 0.000 2.754 323 H HA 0.210 4.766 4.556 -0.000 0.000 0.352 323 H C 1.152 176.497 175.328 0.029 0.000 1.213 323 H CA -0.648 55.426 56.048 0.044 0.000 1.244 323 H CB 1.680 31.467 29.762 0.041 0.000 1.843 323 H HN 0.417 nan 8.280 nan 0.000 0.587 324 E N 0.585 120.874 120.200 0.148 0.000 2.152 324 E HA -0.001 4.349 4.350 -0.000 0.000 0.192 324 E C 0.149 176.794 176.600 0.076 0.000 0.983 324 E CA 1.145 57.593 56.400 0.081 0.000 0.818 324 E CB 0.460 30.192 29.700 0.054 0.000 0.758 324 E HN 0.309 nan 8.360 nan 0.000 0.467 325 K N -0.219 120.240 120.400 0.098 0.000 2.466 325 K HA 0.448 4.768 4.320 -0.000 0.000 0.260 325 K C -2.694 173.930 176.600 0.040 0.000 1.011 325 K CA -2.647 53.674 56.287 0.058 0.000 0.871 325 K CB 1.074 33.603 32.500 0.048 0.000 1.404 325 K HN -0.267 nan 8.250 nan 0.000 0.450 326 P HA -0.016 nan 4.420 nan 0.000 0.266 326 P C -0.661 176.604 177.300 -0.059 0.000 1.186 326 P CA -0.036 63.050 63.100 -0.023 0.000 0.767 326 P CB 0.383 32.077 31.700 -0.010 0.000 0.820 327 V N 3.913 123.747 119.914 -0.134 0.000 2.417 327 V HA 0.193 4.313 4.120 -0.000 0.000 0.291 327 V C 1.161 177.157 176.094 -0.163 0.000 1.024 327 V CA -0.304 61.870 62.300 -0.210 0.000 0.861 327 V CB 1.350 32.933 31.823 -0.400 0.000 0.985 327 V HN 0.475 nan 8.190 nan 0.000 0.436 328 N N 2.696 121.315 118.700 -0.136 0.000 2.250 328 N HA 0.158 4.897 4.740 -0.000 0.000 0.181 328 N C 0.405 175.800 175.510 -0.191 0.000 1.017 328 N CA 1.173 54.157 53.050 -0.111 0.000 0.866 328 N CB 0.323 38.770 38.487 -0.065 0.000 0.985 328 N HN 0.837 nan 8.380 nan 0.000 0.429 329 A N -0.962 121.669 122.820 -0.316 0.000 2.612 329 A HA 0.788 5.108 4.320 -0.000 0.000 0.293 329 A C -1.717 175.510 177.584 -0.595 0.000 1.075 329 A CA -0.384 51.304 52.037 -0.581 0.000 0.680 329 A CB 1.315 19.732 19.000 -0.972 0.000 1.279 329 A HN 0.079 nan 8.150 nan 0.000 0.411 330 A N 1.056 123.487 122.820 -0.650 0.000 2.569 330 A HA 0.667 4.987 4.320 -0.000 0.000 0.282 330 A C -1.752 175.610 177.584 -0.370 0.000 1.165 330 A CA -0.251 51.532 52.037 -0.422 0.000 0.747 330 A CB 0.220 19.053 19.000 -0.278 0.000 1.215 330 A HN 0.846 nan 8.150 nan 0.000 0.431 331 Y N 0.867 121.126 120.300 -0.067 0.000 2.341 331 Y HA 0.572 5.122 4.550 -0.000 0.000 0.337 331 Y C 0.042 176.091 175.900 0.248 0.000 1.014 331 Y CA -1.280 56.878 58.100 0.097 0.000 1.111 331 Y CB 0.987 39.569 38.460 0.203 0.000 1.194 331 Y HN 0.587 nan 8.280 nan 0.000 0.462 332 F N 3.639 123.872 119.950 0.472 0.000 2.443 332 F HA 0.126 4.653 4.527 0.000 0.000 0.353 332 F C 0.864 176.680 175.800 0.027 0.000 1.101 332 F CA -0.779 57.387 58.000 0.277 0.000 1.226 332 F CB 0.633 39.723 39.000 0.150 0.000 1.140 332 F HN 0.548 nan 8.300 nan 0.000 0.557 333 N N 4.402 122.949 118.700 -0.256 0.000 2.483 333 N HA 0.035 4.775 4.740 -0.000 0.000 0.264 333 N C -2.444 172.800 175.510 -0.444 0.000 1.197 333 N CA -1.438 50.916 53.050 -1.159 0.000 0.927 333 N CB 0.911 38.369 38.487 -1.716 0.000 1.065 333 N HN 0.225 nan 8.380 nan 0.000 0.461 334 P HA -0.033 nan 4.420 nan 0.000 0.221 334 P C 1.174 178.371 177.300 -0.171 0.000 1.150 334 P CA 1.077 64.081 63.100 -0.159 0.000 0.800 334 P CB 0.205 31.841 31.700 -0.106 0.000 0.787 335 T N 0.270 114.688 114.554 -0.226 0.000 2.595 335 T HA -0.156 4.194 4.350 -0.000 0.000 0.264 335 T C 1.002 175.626 174.700 -0.127 0.000 1.058 335 T CA 2.175 64.171 62.100 -0.173 0.000 1.166 335 T CB -0.672 68.084 68.868 -0.186 0.000 0.863 335 T HN 0.343 nan 8.240 nan 0.000 0.415 336 D N -1.712 118.604 120.400 -0.140 0.000 2.530 336 D HA 0.182 4.822 4.640 -0.000 0.000 0.253 336 D C 0.353 176.593 176.300 -0.099 0.000 1.338 336 D CA 0.220 54.162 54.000 -0.097 0.000 0.806 336 D CB -0.405 40.357 40.800 -0.062 0.000 1.160 336 D HN 0.165 nan 8.370 nan 0.000 0.514 337 S N -0.584 115.049 115.700 -0.112 0.000 3.521 337 S HA -0.246 4.224 4.470 -0.000 0.000 0.328 337 S C 1.281 175.887 174.600 0.010 0.000 1.165 337 S CA 1.339 59.494 58.200 -0.075 0.000 0.941 337 S CB -2.560 60.518 63.200 -0.205 0.000 0.951 337 S HN 0.751 nan 8.310 nan 0.000 0.539 338 T N -2.724 111.848 114.554 0.029 0.000 3.065 338 T HA 0.307 4.657 4.350 -0.000 0.000 0.252 338 T C 0.336 175.119 174.700 0.139 0.000 1.099 338 T CA 0.143 62.279 62.100 0.059 0.000 1.063 338 T CB 0.245 69.106 68.868 -0.013 0.000 0.948 338 T HN 0.465 nan 8.240 nan 0.000 0.506 339 K N 0.344 120.875 120.400 0.218 0.000 2.328 339 K HA 0.723 5.043 4.320 -0.000 0.000 0.246 339 K C -1.785 175.168 176.600 0.589 0.000 0.955 339 K CA -1.042 55.451 56.287 0.345 0.000 0.817 339 K CB 2.316 34.958 32.500 0.237 0.000 1.208 339 K HN 0.026 nan 8.250 nan 0.000 0.432 340 L N 2.593 124.199 121.223 0.639 0.000 2.385 340 L HA 0.497 4.837 4.340 -0.000 0.000 0.273 340 L C -1.839 175.322 176.870 0.484 0.000 0.990 340 L CA -0.852 54.251 54.840 0.438 0.000 0.821 340 L CB 1.682 43.832 42.059 0.151 0.000 1.279 340 L HN 0.548 nan 8.230 nan 0.000 0.412 341 L N 4.472 125.936 121.223 0.402 0.000 2.322 341 L HA 0.838 5.178 4.340 -0.000 0.000 0.281 341 L C -0.403 176.462 176.870 -0.010 0.000 1.014 341 L CA 0.254 55.165 54.840 0.118 0.000 0.815 341 L CB 1.812 43.689 42.059 -0.303 0.000 1.247 341 L HN 0.816 nan 8.230 nan 0.000 0.421 342 T N 0.457 115.011 114.554 0.001 0.000 2.893 342 T HA 0.797 5.147 4.350 -0.000 0.000 0.291 342 T C -0.504 174.150 174.700 -0.077 0.000 1.028 342 T CA -0.555 61.514 62.100 -0.051 0.000 0.995 342 T CB 1.644 70.582 68.868 0.118 0.000 1.051 342 T HN 0.596 nan 8.240 nan 0.000 0.470 343 T N 3.197 117.659 114.554 -0.154 0.000 2.879 343 T HA 0.548 4.898 4.350 -0.000 0.000 0.290 343 T C -0.664 173.997 174.700 -0.065 0.000 0.993 343 T CA -0.806 61.207 62.100 -0.146 0.000 0.975 343 T CB 1.484 70.192 68.868 -0.266 0.000 0.981 343 T HN 0.913 nan 8.240 nan 0.000 0.439 344 D N 1.668 122.140 120.400 0.120 0.000 2.529 344 D HA 0.148 4.788 4.640 -0.000 0.000 0.273 344 D C 0.413 176.851 176.300 0.230 0.000 1.197 344 D CA -0.783 53.291 54.000 0.125 0.000 1.070 344 D CB 0.840 41.731 40.800 0.151 0.000 1.134 344 D HN 0.407 nan 8.370 nan 0.000 0.590 345 Q N -1.064 118.817 119.800 0.135 0.000 2.212 345 Q HA 0.186 4.526 4.340 -0.000 0.000 0.213 345 Q C 0.852 176.894 176.000 0.069 0.000 0.874 345 Q CA -0.052 55.831 55.803 0.134 0.000 0.965 345 Q CB 0.876 29.661 28.738 0.079 0.000 1.074 345 Q HN 0.412 nan 8.270 nan 0.000 0.473 346 R N 0.317 120.810 120.500 -0.011 0.000 4.650 346 R HA 0.035 4.375 4.340 -0.000 0.000 0.128 346 R C 0.104 176.116 176.300 -0.481 0.000 1.329 346 R CA 0.993 56.993 56.100 -0.166 0.000 0.975 346 R CB 0.487 30.733 30.300 -0.090 0.000 1.371 346 R HN 0.235 nan 8.270 nan 0.000 0.424 347 N N 0.144 118.619 118.700 -0.375 0.000 2.217 347 N HA 0.127 4.867 4.740 -0.000 0.000 0.239 347 N C -1.459 174.007 175.510 -0.073 0.000 1.330 347 N CA -0.335 52.480 53.050 -0.390 0.000 0.838 347 N CB 0.751 39.109 38.487 -0.215 0.000 1.287 347 N HN 0.176 nan 8.380 nan 0.000 0.498 348 E N 0.851 121.116 120.200 0.109 0.000 2.176 348 E HA 0.462 4.812 4.350 -0.000 0.000 0.267 348 E C -0.718 176.048 176.600 0.278 0.000 0.893 348 E CA -0.606 55.910 56.400 0.193 0.000 0.761 348 E CB 2.186 31.962 29.700 0.127 0.000 1.133 348 E HN 0.207 nan 8.360 nan 0.000 0.409 349 I N 3.179 123.824 120.570 0.125 0.000 2.377 349 I HA 0.436 4.606 4.170 -0.000 0.000 0.293 349 I C 0.044 176.133 176.117 -0.048 0.000 0.987 349 I CA -0.635 60.648 61.300 -0.028 0.000 1.185 349 I CB 1.295 39.173 38.000 -0.203 0.000 1.341 349 I HN 0.283 nan 8.210 nan 0.000 0.455 350 R N 4.490 124.988 120.500 -0.003 0.000 2.750 350 R HA 0.765 5.105 4.340 -0.000 0.000 0.281 350 R C -1.476 174.821 176.300 -0.005 0.000 0.972 350 R CA -0.925 55.158 56.100 -0.029 0.000 0.912 350 R CB 2.874 33.197 30.300 0.038 0.000 1.187 350 R HN 0.305 nan 8.270 nan 0.000 0.464 351 V N 2.973 122.843 119.914 -0.072 0.000 2.487 351 V HA 0.408 4.528 4.120 -0.000 0.000 0.298 351 V C -1.164 174.900 176.094 -0.049 0.000 1.028 351 V CA -0.837 61.505 62.300 0.070 0.000 0.860 351 V CB 1.281 33.174 31.823 0.115 0.000 0.991 351 V HN 0.593 nan 8.190 nan 0.000 0.427 352 Y N 1.548 121.957 120.300 0.183 0.000 2.409 352 Y HA 0.629 5.179 4.550 -0.000 0.000 0.339 352 Y C 0.669 176.616 175.900 0.078 0.000 1.033 352 Y CA -0.295 57.901 58.100 0.160 0.000 1.094 352 Y CB 2.303 40.969 38.460 0.344 0.000 1.210 352 Y HN 0.568 nan 8.280 nan 0.000 0.456 353 S N 0.281 115.880 115.700 -0.168 0.000 2.537 353 S HA 0.153 4.623 4.470 -0.000 0.000 0.301 353 S C 0.783 174.653 174.600 -1.216 0.000 1.092 353 S CA -0.524 57.333 58.200 -0.571 0.000 1.048 353 S CB 1.450 64.206 63.200 -0.739 0.000 1.053 353 S HN 0.814 nan 8.310 nan 0.000 0.501 354 S N 1.899 116.872 115.700 -1.213 0.000 2.442 354 S HA -0.201 4.269 4.470 -0.000 0.000 0.236 354 S C 1.630 175.660 174.600 -0.949 0.000 1.007 354 S CA 1.333 58.614 58.200 -1.530 0.000 0.965 354 S CB -0.860 62.018 63.200 -0.537 0.000 0.773 354 S HN 0.891 nan 8.310 nan 0.000 0.504 355 Y N 0.597 120.620 120.300 -0.461 0.000 2.509 355 Y HA 0.373 4.923 4.550 -0.000 0.000 0.293 355 Y C 0.523 176.292 175.900 -0.218 0.000 1.133 355 Y CA 0.315 58.263 58.100 -0.253 0.000 1.283 355 Y CB -0.196 38.177 38.460 -0.146 0.000 1.001 355 Y HN 0.269 nan 8.280 nan 0.000 0.555 356 D N -0.715 119.412 120.400 -0.455 0.000 2.445 356 D HA 0.083 4.723 4.640 -0.000 0.000 0.236 356 D C -0.727 175.480 176.300 -0.155 0.000 1.315 356 D CA -0.940 52.959 54.000 -0.168 0.000 0.924 356 D CB -0.509 40.335 40.800 0.073 0.000 1.447 356 D HN 0.278 nan 8.370 nan 0.000 0.532 357 W N 1.781 123.100 121.300 0.033 0.000 2.721 357 W HA -0.063 4.597 4.660 -0.001 0.000 0.245 357 W C 2.217 178.791 176.519 0.093 0.000 1.276 357 W CA 0.544 57.924 57.345 0.058 0.000 1.342 357 W CB 0.290 29.757 29.460 0.011 0.000 1.135 357 W HN 0.413 nan 8.180 nan 0.000 0.654 358 S N 0.587 116.455 115.700 0.281 0.000 2.603 358 S HA 0.028 4.498 4.470 -0.000 0.000 0.220 358 S C 0.437 175.165 174.600 0.213 0.000 0.967 358 S CA -0.075 58.249 58.200 0.207 0.000 0.920 358 S CB -0.371 62.916 63.200 0.144 0.000 0.773 358 S HN 0.284 nan 8.310 nan 0.000 0.529 359 K N -0.296 120.265 120.400 0.269 0.000 2.578 359 K HA 0.486 4.806 4.320 -0.000 0.000 0.269 359 K C -3.769 172.834 176.600 0.005 0.000 0.941 359 K CA -1.890 54.498 56.287 0.168 0.000 0.847 359 K CB 0.862 33.406 32.500 0.073 0.000 1.397 359 K HN -0.139 nan 8.250 nan 0.000 0.422 360 P HA 0.069 nan 4.420 nan 0.000 0.276 360 P C -0.226 176.882 177.300 -0.321 0.000 1.235 360 P CA -0.053 62.590 63.100 -0.761 0.000 0.772 360 P CB 0.746 32.030 31.700 -0.693 0.000 0.871 361 D N 1.495 121.735 120.400 -0.267 0.000 2.178 361 D HA -0.140 4.500 4.640 -0.000 0.000 0.201 361 D C 0.077 176.328 176.300 -0.081 0.000 0.980 361 D CA 1.651 55.594 54.000 -0.094 0.000 0.842 361 D CB 0.512 41.286 40.800 -0.044 0.000 0.948 361 D HN 0.315 nan 8.370 nan 0.000 0.472 362 Q N -0.457 119.255 119.800 -0.146 0.000 2.327 362 Q HA 0.434 4.774 4.340 -0.000 0.000 0.265 362 Q C -1.521 174.390 176.000 -0.148 0.000 0.993 362 Q CA -0.267 55.473 55.803 -0.105 0.000 0.885 362 Q CB 1.835 30.540 28.738 -0.055 0.000 1.379 362 Q HN -0.021 nan 8.270 nan 0.000 0.408 363 I N 5.092 125.593 120.570 -0.116 0.000 2.420 363 I HA 0.442 4.612 4.170 -0.000 0.000 0.282 363 I C -0.514 175.546 176.117 -0.094 0.000 1.019 363 I CA -0.638 60.599 61.300 -0.105 0.000 1.130 363 I CB 1.165 39.112 38.000 -0.088 0.000 1.262 363 I HN 0.550 nan 8.210 nan 0.000 0.454 364 I N 6.439 126.931 120.570 -0.130 0.000 2.331 364 I HA 0.278 4.448 4.170 -0.000 0.000 0.292 364 I C 0.015 176.081 176.117 -0.085 0.000 0.998 364 I CA -0.638 60.551 61.300 -0.186 0.000 1.267 364 I CB 1.268 38.994 38.000 -0.456 0.000 1.386 364 I HN 0.315 nan 8.210 nan 0.000 0.476 365 I N 6.802 127.351 120.570 -0.036 0.000 2.322 365 I HA 0.210 4.380 4.170 -0.000 0.000 0.292 365 I C -0.029 176.145 176.117 0.095 0.000 1.060 365 I CA 0.196 61.509 61.300 0.021 0.000 1.309 365 I CB -0.115 37.888 38.000 0.006 0.000 1.415 365 I HN 0.602 nan 8.210 nan 0.000 0.492 366 H N 8.795 127.866 119.070 0.002 0.000 3.017 366 H HA 0.376 4.932 4.556 -0.000 0.000 0.340 366 H C -2.969 172.374 175.328 0.025 0.000 1.014 366 H CA -1.565 54.535 56.048 0.087 0.000 1.341 366 H CB 3.242 33.088 29.762 0.140 0.000 1.739 366 H HN 0.219 nan 8.280 nan 0.000 0.506 367 P HA 0.179 nan 4.420 nan 0.000 0.282 367 P C -0.437 176.702 177.300 -0.268 0.000 1.274 367 P CA 0.153 63.039 63.100 -0.356 0.000 0.770 367 P CB 0.101 31.651 31.700 -0.250 0.000 0.867 368 H N 2.550 121.600 119.070 -0.033 0.000 3.407 368 H HA 0.169 4.725 4.556 -0.000 0.000 0.222 368 H C 0.079 175.487 175.328 0.133 0.000 1.357 368 H CA -0.671 55.447 56.048 0.116 0.000 1.145 368 H CB -0.167 29.725 29.762 0.216 0.000 2.622 368 H HN 0.357 nan 8.280 nan 0.000 0.556 369 R N 1.102 121.604 120.500 0.002 0.000 2.734 369 R HA 0.087 4.427 4.340 -0.000 0.000 0.266 369 R C -0.165 176.262 176.300 0.212 0.000 1.044 369 R CA -0.426 55.676 56.100 0.003 0.000 1.128 369 R CB 0.920 31.123 30.300 -0.161 0.000 1.010 369 R HN 0.215 nan 8.270 nan 0.000 0.461 370 Q N 2.081 121.989 119.800 0.180 0.000 2.364 370 Q HA 0.159 4.499 4.340 -0.000 0.000 0.267 370 Q C -1.734 174.457 176.000 0.317 0.000 0.999 370 Q CA 0.543 56.474 55.803 0.213 0.000 0.886 370 Q CB 0.442 29.250 28.738 0.117 0.000 1.243 370 Q HN 0.594 nan 8.270 nan 0.000 0.415 371 F N 2.683 122.707 119.950 0.122 0.000 2.605 371 F HA 0.165 4.692 4.527 -0.000 0.000 0.320 371 F C 0.816 176.635 175.800 0.031 0.000 1.159 371 F CA -0.575 57.492 58.000 0.113 0.000 0.999 371 F CB 1.537 40.691 39.000 0.256 0.000 1.258 371 F HN 0.786 nan 8.300 nan 0.000 0.464 372 Q N 2.018 121.608 119.800 -0.351 0.000 2.105 372 Q HA -0.269 4.071 4.340 -0.000 0.000 0.217 372 Q C 0.479 176.291 176.000 -0.313 0.000 1.029 372 Q CA 2.302 57.860 55.803 -0.409 0.000 0.899 372 Q CB -0.152 28.164 28.738 -0.705 0.000 1.000 372 Q HN 0.601 nan 8.270 nan 0.000 0.414 373 H N -1.106 118.050 119.070 0.144 0.000 2.503 373 H HA 0.286 4.842 4.556 -0.000 0.000 0.296 373 H C -0.530 174.905 175.328 0.179 0.000 1.097 373 H CA -0.038 56.100 56.048 0.150 0.000 1.055 373 H CB -0.050 29.796 29.762 0.139 0.000 1.580 373 H HN 0.201 nan 8.280 nan 0.000 0.546 374 L N 1.591 122.968 121.223 0.257 0.000 2.341 374 L HA 0.264 4.604 4.340 -0.000 0.000 0.278 374 L C -0.144 176.827 176.870 0.168 0.000 1.005 374 L CA -0.446 54.517 54.840 0.205 0.000 0.818 374 L CB 1.854 44.048 42.059 0.224 0.000 1.259 374 L HN 0.017 nan 8.230 nan 0.000 0.418 375 T N 6.045 120.684 114.554 0.141 0.000 2.867 375 T HA 0.113 4.463 4.350 -0.000 0.000 0.297 375 T C -2.350 172.427 174.700 0.129 0.000 0.989 375 T CA -0.501 61.672 62.100 0.122 0.000 1.159 375 T CB 0.324 69.258 68.868 0.110 0.000 0.928 375 T HN 0.389 nan 8.240 nan 0.000 0.538 376 P HA 0.089 nan 4.420 nan 0.000 0.262 376 P C -0.052 177.317 177.300 0.115 0.000 1.182 376 P CA -0.067 63.109 63.100 0.127 0.000 0.761 376 P CB 0.153 31.912 31.700 0.099 0.000 0.795 377 I N 3.859 124.510 120.570 0.135 0.000 2.556 377 I HA 0.051 4.221 4.170 -0.000 0.000 0.284 377 I C 0.976 177.104 176.117 0.019 0.000 1.114 377 I CA 0.609 61.971 61.300 0.102 0.000 1.418 377 I CB 0.142 38.240 38.000 0.163 0.000 1.394 377 I HN 0.161 nan 8.210 nan 0.000 0.552 378 K N 5.486 125.900 120.400 0.023 0.000 2.397 378 K HA 0.682 5.002 4.320 -0.000 0.000 0.253 378 K C -0.871 175.738 176.600 0.015 0.000 0.932 378 K CA -0.741 55.552 56.287 0.009 0.000 0.795 378 K CB 2.114 34.676 32.500 0.104 0.000 1.159 378 K HN 0.645 nan 8.250 nan 0.000 0.424 379 A N 1.913 124.698 122.820 -0.057 0.000 2.363 379 A HA 0.488 4.808 4.320 -0.000 0.000 0.270 379 A C 0.167 177.760 177.584 0.014 0.000 1.121 379 A CA -0.140 51.849 52.037 -0.081 0.000 0.800 379 A CB 0.211 19.086 19.000 -0.209 0.000 1.052 379 A HN 0.749 nan 8.150 nan 0.000 0.493 380 T N -1.006 113.523 114.554 -0.042 0.000 2.907 380 T HA 0.650 5.000 4.350 -0.000 0.000 0.290 380 T C -0.663 174.008 174.700 -0.050 0.000 1.066 380 T CA -0.695 61.351 62.100 -0.089 0.000 1.012 380 T CB 0.783 69.591 68.868 -0.099 0.000 1.184 380 T HN 0.592 nan 8.240 nan 0.000 0.522 381 W N 0.711 122.064 121.300 0.088 0.000 2.381 381 W HA 0.420 5.080 4.660 0.000 0.000 0.329 381 W C 1.072 177.707 176.519 0.194 0.000 1.157 381 W CA -0.658 56.775 57.345 0.146 0.000 1.240 381 W CB 0.619 30.137 29.460 0.097 0.000 1.199 381 W HN 0.701 nan 8.180 nan 0.000 0.579 382 H N 4.961 124.266 119.070 0.392 0.000 2.815 382 H HA 0.001 4.557 4.556 -0.000 0.000 0.350 382 H C -1.296 174.042 175.328 0.017 0.000 1.080 382 H CA -0.677 55.408 56.048 0.062 0.000 1.433 382 H CB 1.585 31.209 29.762 -0.229 0.000 1.432 382 H HN 0.176 nan 8.280 nan 0.000 0.592 383 P HA -0.039 nan 4.420 nan 0.000 0.233 383 P C 0.798 177.939 177.300 -0.265 0.000 1.167 383 P CA 1.000 63.935 63.100 -0.276 0.000 0.770 383 P CB 0.456 31.957 31.700 -0.332 0.000 0.837 384 M N -2.980 116.469 119.600 -0.251 0.000 2.447 384 M HA 0.182 4.662 4.480 -0.000 0.000 0.255 384 M C 0.110 176.019 176.300 -0.652 0.000 1.289 384 M CA 0.401 55.395 55.300 -0.511 0.000 1.128 384 M CB 0.636 32.739 32.600 -0.827 0.000 1.540 384 M HN -0.245 nan 8.290 nan 0.000 0.557 385 Y N -0.026 120.266 120.300 -0.014 0.000 2.509 385 Y HA 0.285 4.835 4.550 0.000 0.000 0.341 385 Y C -0.189 175.728 175.900 0.028 0.000 1.038 385 Y CA -1.444 56.581 58.100 -0.123 0.000 1.089 385 Y CB 0.783 39.035 38.460 -0.347 0.000 1.241 385 Y HN -0.130 nan 8.280 nan 0.000 0.468 386 D N 3.122 123.649 120.400 0.211 0.000 2.671 386 D HA 0.215 4.855 4.640 -0.000 0.000 0.228 386 D C -0.834 175.723 176.300 0.428 0.000 1.102 386 D CA 0.578 54.773 54.000 0.324 0.000 1.044 386 D CB -0.450 40.484 40.800 0.224 0.000 1.113 386 D HN 0.333 nan 8.370 nan 0.000 0.480 387 L N 0.678 122.163 121.223 0.437 0.000 2.333 387 L HA 0.582 4.922 4.340 -0.000 0.000 0.269 387 L C 0.080 177.144 176.870 0.324 0.000 1.010 387 L CA -1.028 53.998 54.840 0.309 0.000 0.818 387 L CB 2.165 44.330 42.059 0.177 0.000 1.306 387 L HN -0.126 nan 8.230 nan 0.000 0.430 388 I N 2.110 122.790 120.570 0.184 0.000 2.465 388 I HA 0.434 4.604 4.170 -0.000 0.000 0.291 388 I C -0.583 175.623 176.117 0.149 0.000 1.014 388 I CA -0.932 60.389 61.300 0.036 0.000 1.093 388 I CB 2.143 40.078 38.000 -0.108 0.000 1.267 388 I HN 0.198 nan 8.210 nan 0.000 0.431 389 V N 3.199 123.196 119.914 0.137 0.000 2.513 389 V HA 0.968 5.088 4.120 -0.000 0.000 0.299 389 V C -0.040 176.052 176.094 -0.003 0.000 1.035 389 V CA -0.604 61.751 62.300 0.092 0.000 0.889 389 V CB 1.291 33.150 31.823 0.061 0.000 0.988 389 V HN 0.849 nan 8.190 nan 0.000 0.440 390 A N 2.575 125.381 122.820 -0.024 0.000 2.517 390 A HA 0.855 5.175 4.320 -0.000 0.000 0.297 390 A C -0.064 177.568 177.584 0.080 0.000 1.050 390 A CA -0.071 51.941 52.037 -0.041 0.000 0.694 390 A CB 1.477 20.331 19.000 -0.243 0.000 1.277 390 A HN 1.518 nan 8.150 nan 0.000 0.400 391 G N 0.596 109.476 108.800 0.134 0.000 2.415 391 G HA2 0.509 4.469 3.960 -0.000 0.000 0.269 391 G HA3 0.509 4.469 3.960 -0.000 0.000 0.269 391 G C -0.020 175.067 174.900 0.311 0.000 1.209 391 G CA -0.439 44.765 45.100 0.173 0.000 0.835 391 G HN 0.873 nan 8.290 nan 0.000 0.534 392 R N 1.217 121.854 120.500 0.228 0.000 2.346 392 R HA 0.338 4.678 4.340 -0.000 0.000 0.311 392 R C -1.327 175.055 176.300 0.137 0.000 0.983 392 R CA -0.783 55.395 56.100 0.130 0.000 0.880 392 R CB 0.866 31.199 30.300 0.055 0.000 1.100 392 R HN 0.655 nan 8.270 nan 0.000 0.453 393 Y N 6.837 127.116 120.300 -0.035 0.000 2.587 393 Y HA 0.362 4.911 4.550 -0.000 0.000 0.328 393 Y C -2.148 173.696 175.900 -0.094 0.000 0.980 393 Y CA -2.885 55.185 58.100 -0.050 0.000 1.272 393 Y CB 1.367 39.812 38.460 -0.025 0.000 1.094 393 Y HN 0.550 nan 8.280 nan 0.000 0.503 394 P HA -0.114 nan 4.420 nan 0.000 0.261 394 P C -1.006 176.246 177.300 -0.080 0.000 1.173 394 P CA 0.771 63.895 63.100 0.039 0.000 0.760 394 P CB 0.480 32.217 31.700 0.061 0.000 0.783 395 D N 2.592 122.912 120.400 -0.134 0.000 2.471 395 D HA 0.094 4.734 4.640 -0.000 0.000 0.245 395 D C 0.462 176.700 176.300 -0.103 0.000 1.116 395 D CA -0.318 53.576 54.000 -0.177 0.000 0.853 395 D CB 0.592 41.269 40.800 -0.205 0.000 1.123 395 D HN 0.115 nan 8.370 nan 0.000 0.540 396 D N 1.963 122.314 120.400 -0.082 0.000 2.182 396 D HA -0.152 4.488 4.640 -0.000 0.000 0.201 396 D C 1.170 177.441 176.300 -0.049 0.000 0.986 396 D CA 1.063 55.033 54.000 -0.050 0.000 0.847 396 D CB 0.270 41.048 40.800 -0.036 0.000 0.942 396 D HN 0.580 nan 8.370 nan 0.000 0.467 397 Q N -0.599 119.165 119.800 -0.061 0.000 2.491 397 Q HA 0.034 4.374 4.340 -0.000 0.000 0.214 397 Q C 1.121 177.088 176.000 -0.055 0.000 0.970 397 Q CA 0.146 55.918 55.803 -0.053 0.000 0.960 397 Q CB 0.398 29.103 28.738 -0.056 0.000 0.996 397 Q HN 0.214 nan 8.270 nan 0.000 0.524 398 L N -1.437 119.751 121.223 -0.058 0.000 2.598 398 L HA 0.304 4.644 4.340 -0.000 0.000 0.205 398 L C -1.174 175.673 176.870 -0.039 0.000 1.054 398 L CA 0.396 55.203 54.840 -0.054 0.000 0.934 398 L CB 0.894 42.907 42.059 -0.076 0.000 1.704 398 L HN 0.079 nan 8.230 nan 0.000 0.491 399 L N 0.878 122.077 121.223 -0.041 0.000 2.516 399 L HA 0.530 4.870 4.340 -0.000 0.000 0.267 399 L C -1.470 175.385 176.870 -0.026 0.000 0.957 399 L CA -0.319 54.505 54.840 -0.027 0.000 0.860 399 L CB 1.683 43.730 42.059 -0.020 0.000 1.265 399 L HN 0.027 nan 8.230 nan 0.000 0.403 400 L N 4.494 125.706 121.223 -0.018 0.000 2.453 400 L HA 0.375 4.715 4.340 -0.000 0.000 0.261 400 L C 0.747 177.611 176.870 -0.010 0.000 1.179 400 L CA -0.353 54.478 54.840 -0.015 0.000 0.813 400 L CB 0.372 42.424 42.059 -0.011 0.000 1.110 400 L HN 0.863 nan 8.230 nan 0.000 0.466 401 N N -0.013 118.683 118.700 -0.007 0.000 2.721 401 N HA -0.220 4.520 4.740 -0.000 0.000 0.249 401 N C -0.679 174.829 175.510 -0.003 0.000 1.072 401 N CA 0.595 53.642 53.050 -0.004 0.000 0.710 401 N CB -1.043 37.442 38.487 -0.003 0.000 0.993 401 N HN 0.566 nan 8.380 nan 0.000 0.547 402 D N 0.190 120.587 120.400 -0.004 0.000 2.383 402 D HA 0.443 5.083 4.640 -0.000 0.000 0.248 402 D C 0.201 176.503 176.300 0.004 0.000 1.170 402 D CA 0.119 54.117 54.000 -0.004 0.000 0.977 402 D CB 0.839 41.632 40.800 -0.011 0.000 1.120 402 D HN -0.056 nan 8.370 nan 0.000 0.481 403 K N 0.049 120.452 120.400 0.004 0.000 2.385 403 K HA 0.412 4.732 4.320 -0.000 0.000 0.248 403 K C -0.516 176.093 176.600 0.014 0.000 0.955 403 K CA -0.566 55.725 56.287 0.008 0.000 0.816 403 K CB 1.359 33.859 32.500 0.000 0.000 1.250 403 K HN 0.148 nan 8.250 nan 0.000 0.434 404 R N 1.264 121.774 120.500 0.018 0.000 4.164 404 R HA 0.116 4.456 4.340 -0.000 0.000 0.195 404 R C -0.138 176.177 176.300 0.025 0.000 1.712 404 R CA -0.144 55.970 56.100 0.024 0.000 1.457 404 R CB -0.830 29.474 30.300 0.008 0.000 1.387 404 R HN 0.684 nan 8.270 nan 0.000 0.785 405 T N -1.950 112.612 114.554 0.014 0.000 2.816 405 T HA 0.415 4.765 4.350 -0.000 0.000 0.282 405 T C 0.596 175.284 174.700 -0.019 0.000 0.993 405 T CA -0.675 61.411 62.100 -0.024 0.000 0.994 405 T CB 1.312 70.144 68.868 -0.062 0.000 1.025 405 T HN 0.145 nan 8.240 nan 0.000 0.529 406 I N 1.779 122.279 120.570 -0.118 0.000 2.321 406 I HA 0.295 4.464 4.170 -0.000 0.000 0.291 406 I C -0.453 175.570 176.117 -0.155 0.000 0.998 406 I CA -0.807 60.413 61.300 -0.134 0.000 1.227 406 I CB 1.040 38.859 38.000 -0.302 0.000 1.368 406 I HN 0.576 nan 8.210 nan 0.000 0.466 407 D N 7.453 127.817 120.400 -0.060 0.000 2.168 407 D HA 0.501 5.141 4.640 -0.000 0.000 0.246 407 D C -0.415 175.784 176.300 -0.169 0.000 1.050 407 D CA -0.178 53.732 54.000 -0.150 0.000 0.857 407 D CB 2.516 43.297 40.800 -0.033 0.000 1.169 407 D HN 0.173 nan 8.370 nan 0.000 0.453 408 I N 2.352 122.775 120.570 -0.245 0.000 2.362 408 I HA 0.223 4.393 4.170 -0.000 0.000 0.289 408 I C -0.721 175.245 176.117 -0.252 0.000 0.994 408 I CA -0.559 60.682 61.300 -0.098 0.000 1.158 408 I CB 0.811 38.844 38.000 0.054 0.000 1.315 408 I HN 0.176 nan 8.210 nan 0.000 0.451 409 Y N 3.304 123.612 120.300 0.013 0.000 2.446 409 Y HA 0.363 4.913 4.550 -0.000 0.000 0.338 409 Y C 0.228 176.146 175.900 0.030 0.000 1.055 409 Y CA -0.839 57.263 58.100 0.004 0.000 1.101 409 Y CB 1.288 39.725 38.460 -0.038 0.000 1.221 409 Y HN 0.429 nan 8.280 nan 0.000 0.460 410 D N 1.550 122.068 120.400 0.196 0.000 2.317 410 D HA 0.202 4.842 4.640 -0.000 0.000 0.252 410 D C 0.585 176.982 176.300 0.163 0.000 1.174 410 D CA 0.235 54.325 54.000 0.150 0.000 0.866 410 D CB 1.735 42.594 40.800 0.098 0.000 1.127 410 D HN 0.773 nan 8.370 nan 0.000 0.467 411 A N 4.347 127.279 122.820 0.188 0.000 2.066 411 A HA -0.152 4.168 4.320 -0.000 0.000 0.218 411 A C 1.783 179.464 177.584 0.161 0.000 1.157 411 A CA 1.078 53.229 52.037 0.189 0.000 0.670 411 A CB -0.234 18.999 19.000 0.388 0.000 0.804 411 A HN 0.696 nan 8.150 nan 0.000 0.453 412 N N -0.315 118.471 118.700 0.144 0.000 2.251 412 N HA -0.088 4.652 4.740 -0.000 0.000 0.181 412 N C 1.921 177.479 175.510 0.080 0.000 1.019 412 N CA 1.337 54.453 53.050 0.110 0.000 0.862 412 N CB -0.014 38.531 38.487 0.097 0.000 0.992 412 N HN 0.551 nan 8.380 nan 0.000 0.429 413 S N -0.904 114.842 115.700 0.077 0.000 2.486 413 S HA 0.227 4.697 4.470 -0.000 0.000 0.220 413 S C 1.639 176.277 174.600 0.063 0.000 1.011 413 S CA 0.511 58.748 58.200 0.062 0.000 0.921 413 S CB 0.300 63.535 63.200 0.058 0.000 0.785 413 S HN 0.393 nan 8.310 nan 0.000 0.517 414 G N 0.679 109.525 108.800 0.078 0.000 2.162 414 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.260 414 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.260 414 G C 0.348 175.343 174.900 0.159 0.000 0.976 414 G CA -0.061 45.078 45.100 0.066 0.000 0.655 414 G HN 1.120 nan 8.290 nan 0.000 0.533 415 G N -0.629 108.277 108.800 0.176 0.000 2.420 415 G HA2 0.646 4.605 3.960 -0.000 0.000 0.284 415 G HA3 0.646 4.605 3.960 -0.000 0.000 0.284 415 G C -0.033 174.999 174.900 0.220 0.000 1.177 415 G CA -0.419 44.793 45.100 0.186 0.000 0.841 415 G HN 0.950 nan 8.290 nan 0.000 0.527 416 L N 3.210 124.501 121.223 0.114 0.000 2.361 416 L HA 0.316 4.656 4.340 -0.000 0.000 0.278 416 L C 1.208 177.998 176.870 -0.133 0.000 1.113 416 L CA 0.146 54.846 54.840 -0.234 0.000 0.849 416 L CB 1.331 43.233 42.059 -0.261 0.000 1.155 416 L HN 0.409 nan 8.230 nan 0.000 0.452 417 V N 1.365 121.191 119.914 -0.146 0.000 3.621 417 V HA 0.406 4.526 4.120 -0.000 0.000 0.263 417 V C 0.234 176.324 176.094 -0.006 0.000 1.272 417 V CA 0.360 62.623 62.300 -0.061 0.000 1.080 417 V CB -0.607 31.191 31.823 -0.042 0.000 0.816 417 V HN 0.940 nan 8.190 nan 0.000 0.451 418 H N -0.316 118.635 119.070 -0.198 0.000 3.024 418 H HA 0.623 5.179 4.556 -0.000 0.000 0.324 418 H C -1.636 173.572 175.328 -0.200 0.000 1.347 418 H CA -0.473 55.465 56.048 -0.183 0.000 1.182 418 H CB 1.682 31.328 29.762 -0.193 0.000 1.889 418 H HN 0.329 nan 8.280 nan 0.000 0.528 419 Q N 2.744 122.006 119.800 -0.896 0.000 2.285 419 Q HA 0.444 4.784 4.340 -0.000 0.000 0.269 419 Q C -1.055 174.478 176.000 -0.779 0.000 1.030 419 Q CA -0.812 54.613 55.803 -0.629 0.000 0.788 419 Q CB 2.954 31.480 28.738 -0.353 0.000 1.266 419 Q HN 0.430 nan 8.270 nan 0.000 0.438 420 L N 2.473 123.383 121.223 -0.522 0.000 2.289 420 L HA 0.652 4.992 4.340 -0.000 0.000 0.285 420 L C -0.237 176.456 176.870 -0.294 0.000 1.049 420 L CA -0.394 54.179 54.840 -0.446 0.000 0.804 420 L CB 1.254 42.865 42.059 -0.746 0.000 1.195 420 L HN 0.449 nan 8.230 nan 0.000 0.428 421 R N 1.764 122.222 120.500 -0.070 0.000 2.604 421 R HA 0.362 4.702 4.340 -0.000 0.000 0.270 421 R C -1.967 174.504 176.300 0.285 0.000 1.052 421 R CA -0.571 55.596 56.100 0.111 0.000 0.902 421 R CB 2.131 32.456 30.300 0.041 0.000 1.233 421 R HN 0.619 nan 8.270 nan 0.000 0.455 422 D N 3.794 124.404 120.400 0.350 0.000 2.879 422 D HA 0.274 4.914 4.640 -0.000 0.000 0.236 422 D C -1.880 174.495 176.300 0.126 0.000 1.171 422 D CA -1.984 52.155 54.000 0.231 0.000 0.868 422 D CB 2.530 43.438 40.800 0.180 0.000 1.598 422 D HN 0.277 nan 8.370 nan 0.000 0.497 423 P HA -0.055 nan 4.420 nan 0.000 0.222 423 P C 0.433 177.748 177.300 0.025 0.000 1.147 423 P CA 0.889 64.016 63.100 0.044 0.000 0.790 423 P CB 0.373 32.092 31.700 0.032 0.000 0.780 424 N N -0.159 118.549 118.700 0.013 0.000 2.463 424 N HA 0.092 4.832 4.740 -0.000 0.000 0.181 424 N C 0.562 176.065 175.510 -0.013 0.000 1.078 424 N CA 0.144 53.186 53.050 -0.013 0.000 0.902 424 N CB -0.020 38.444 38.487 -0.040 0.000 0.970 424 N HN 0.070 nan 8.380 nan 0.000 0.451 425 A N 0.313 123.146 122.820 0.021 0.000 2.654 425 A HA 0.682 5.002 4.320 -0.000 0.000 0.345 425 A C 0.574 178.201 177.584 0.073 0.000 1.368 425 A CA -0.597 51.471 52.037 0.053 0.000 0.895 425 A CB 0.305 19.370 19.000 0.109 0.000 1.143 425 A HN 0.225 nan 8.150 nan 0.000 0.490 426 A N 1.778 124.616 122.820 0.030 0.000 2.348 426 A HA 0.539 4.859 4.320 -0.000 0.000 0.224 426 A C 1.198 178.779 177.584 -0.005 0.000 1.227 426 A CA 0.673 52.720 52.037 0.016 0.000 0.885 426 A CB -0.073 18.926 19.000 -0.002 0.000 0.933 426 A HN 0.990 nan 8.150 nan 0.000 0.506 427 G N -0.432 108.366 108.800 -0.005 0.000 2.547 427 G HA2 0.489 4.449 3.960 -0.000 0.000 0.291 427 G HA3 0.489 4.449 3.960 -0.000 0.000 0.291 427 G C -0.153 174.729 174.900 -0.029 0.000 1.211 427 G CA -0.749 44.331 45.100 -0.034 0.000 0.950 427 G HN 0.236 nan 8.290 nan 0.000 0.504 428 I N 0.184 120.701 120.570 -0.088 0.000 2.533 428 I HA 0.074 4.244 4.170 -0.000 0.000 0.284 428 I C 0.111 176.227 176.117 -0.002 0.000 1.109 428 I CA 0.341 61.586 61.300 -0.093 0.000 1.412 428 I CB 0.819 38.660 38.000 -0.263 0.000 1.396 428 I HN 0.148 nan 8.210 nan 0.000 0.543 429 I N 6.380 126.980 120.570 0.049 0.000 2.282 429 I HA 0.123 4.293 4.170 -0.000 0.000 0.290 429 I C 1.130 177.305 176.117 0.097 0.000 1.090 429 I CA 0.050 61.407 61.300 0.096 0.000 1.231 429 I CB 0.743 38.823 38.000 0.134 0.000 1.434 429 I HN 0.665 nan 8.210 nan 0.000 0.487 430 S N 5.420 121.178 115.700 0.097 0.000 2.355 430 S HA 0.092 4.562 4.470 -0.000 0.000 0.222 430 S C 0.796 175.458 174.600 0.105 0.000 1.031 430 S CA 0.839 59.102 58.200 0.105 0.000 0.993 430 S CB 0.030 63.293 63.200 0.106 0.000 0.859 430 S HN 0.431 nan 8.310 nan 0.000 0.453 431 L N 2.144 123.432 121.223 0.109 0.000 2.329 431 L HA 0.533 4.873 4.340 -0.000 0.000 0.279 431 L C -0.629 176.303 176.870 0.104 0.000 1.014 431 L CA -0.544 54.360 54.840 0.107 0.000 0.814 431 L CB 1.144 43.271 42.059 0.114 0.000 1.257 431 L HN 0.127 nan 8.230 nan 0.000 0.424 432 N N 2.697 121.446 118.700 0.081 0.000 2.425 432 N HA 0.401 5.141 4.740 -0.000 0.000 0.289 432 N C -1.472 174.066 175.510 0.047 0.000 1.074 432 N CA -0.727 52.352 53.050 0.049 0.000 0.905 432 N CB 2.807 41.282 38.487 -0.020 0.000 1.586 432 N HN 0.321 nan 8.380 nan 0.000 0.490 433 K N 1.817 122.275 120.400 0.096 0.000 2.553 433 K HA 0.411 4.731 4.320 -0.000 0.000 0.250 433 K C -1.149 175.623 176.600 0.288 0.000 0.953 433 K CA -0.508 55.902 56.287 0.204 0.000 0.800 433 K CB 1.252 33.950 32.500 0.330 0.000 1.243 433 K HN 0.335 nan 8.250 nan 0.000 0.435 434 F N 1.482 121.566 119.950 0.223 0.000 2.471 434 F HA 0.119 4.646 4.527 -0.000 0.000 0.353 434 F C 1.658 177.252 175.800 -0.343 0.000 1.113 434 F CA 0.347 58.372 58.000 0.042 0.000 1.262 434 F CB 0.665 39.615 39.000 -0.084 0.000 1.146 434 F HN 0.430 nan 8.300 nan 0.000 0.578 435 S N 2.904 118.169 115.700 -0.725 0.000 2.580 435 S HA 0.141 4.611 4.470 -0.000 0.000 0.266 435 S C -1.917 172.322 174.600 -0.602 0.000 1.354 435 S CA -0.982 56.303 58.200 -1.525 0.000 1.008 435 S CB 0.729 62.881 63.200 -1.747 0.000 0.898 435 S HN 0.404 nan 8.310 nan 0.000 0.555 436 P HA -0.092 nan 4.420 nan 0.000 0.218 436 P C 1.663 178.815 177.300 -0.246 0.000 1.148 436 P CA 1.797 64.752 63.100 -0.241 0.000 0.822 436 P CB -0.393 31.223 31.700 -0.140 0.000 0.784 437 T N -5.469 108.935 114.554 -0.251 0.000 3.055 437 T HA 0.151 4.501 4.350 -0.000 0.000 0.265 437 T C 1.703 176.300 174.700 -0.172 0.000 1.111 437 T CA 0.905 62.897 62.100 -0.181 0.000 1.118 437 T CB -1.009 67.777 68.868 -0.137 0.000 0.909 437 T HN 0.241 nan 8.240 nan 0.000 0.501 438 G N 2.437 111.096 108.800 -0.235 0.000 2.176 438 G HA2 -0.265 3.694 3.960 -0.000 0.000 0.253 438 G HA3 -0.265 3.694 3.960 -0.000 0.000 0.253 438 G C 0.380 175.422 174.900 0.236 0.000 0.979 438 G CA 0.435 45.382 45.100 -0.256 0.000 0.641 438 G HN 0.762 nan 8.290 nan 0.000 0.530 439 D N -0.223 120.324 120.400 0.245 0.000 2.402 439 D HA 0.406 5.046 4.640 -0.000 0.000 0.216 439 D C 0.432 176.936 176.300 0.340 0.000 1.128 439 D CA 0.026 54.282 54.000 0.427 0.000 0.833 439 D CB 0.429 41.380 40.800 0.252 0.000 0.971 439 D HN 0.460 nan 8.370 nan 0.000 0.503 440 V N 0.699 120.809 119.914 0.326 0.000 2.760 440 V HA 0.385 4.505 4.120 -0.000 0.000 0.309 440 V C -1.016 175.353 176.094 0.459 0.000 1.077 440 V CA -1.088 61.396 62.300 0.307 0.000 0.910 440 V CB 2.334 34.263 31.823 0.177 0.000 1.008 440 V HN 0.078 nan 8.190 nan 0.000 0.424 441 L N 4.071 125.586 121.223 0.487 0.000 2.287 441 L HA 0.901 5.241 4.340 -0.000 0.000 0.287 441 L C 0.236 177.407 176.870 0.501 0.000 1.022 441 L CA -0.036 54.975 54.840 0.285 0.000 0.814 441 L CB 1.176 43.225 42.059 -0.017 0.000 1.217 441 L HN 0.840 nan 8.230 nan 0.000 0.420 442 A N 3.673 126.809 122.820 0.528 0.000 2.292 442 A HA 0.839 5.159 4.320 -0.000 0.000 0.319 442 A C -0.465 177.281 177.584 0.269 0.000 1.206 442 A CA -0.415 51.834 52.037 0.353 0.000 0.835 442 A CB 0.732 19.794 19.000 0.103 0.000 1.164 442 A HN 0.710 nan 8.150 nan 0.000 0.505 443 S N 0.353 116.218 115.700 0.275 0.000 2.536 443 S HA 0.755 5.225 4.470 -0.000 0.000 0.298 443 S C 0.087 174.800 174.600 0.188 0.000 1.083 443 S CA -0.312 58.037 58.200 0.249 0.000 0.995 443 S CB 1.989 65.424 63.200 0.391 0.000 1.058 443 S HN 1.199 nan 8.310 nan 0.000 0.488 444 G N 1.413 110.310 108.800 0.161 0.000 2.384 444 G HA2 0.573 4.533 3.960 -0.000 0.000 0.316 444 G HA3 0.573 4.533 3.960 -0.000 0.000 0.316 444 G C -0.790 174.198 174.900 0.146 0.000 1.160 444 G CA -0.465 44.725 45.100 0.149 0.000 0.936 444 G HN 0.608 nan 8.290 nan 0.000 0.455 445 M N 4.838 124.524 119.600 0.143 0.000 1.999 445 M HA 0.470 4.950 4.480 -0.000 0.000 0.299 445 M C 0.921 177.297 176.300 0.126 0.000 0.900 445 M CA 0.472 55.846 55.300 0.122 0.000 0.904 445 M CB 0.465 33.135 32.600 0.117 0.000 1.477 445 M HN 1.038 nan 8.290 nan 0.000 0.403 446 G N 3.542 112.426 108.800 0.140 0.000 2.602 446 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.310 446 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.310 446 G C -0.038 175.097 174.900 0.391 0.000 1.183 446 G CA 0.753 45.980 45.100 0.211 0.000 0.979 446 G HN 0.627 nan 8.290 nan 0.000 0.545 447 F N 3.221 123.206 119.950 0.059 0.000 2.661 447 F HA 0.255 4.782 4.527 -0.000 0.000 0.298 447 F C 1.659 177.497 175.800 0.063 0.000 1.137 447 F CA 0.108 58.157 58.000 0.080 0.000 1.454 447 F CB -0.363 38.668 39.000 0.051 0.000 1.103 447 F HN 0.123 nan 8.300 nan 0.000 0.577 448 N N 0.501 119.336 118.700 0.224 0.000 2.456 448 N HA 0.380 5.120 4.740 -0.000 0.000 0.296 448 N C -0.574 174.993 175.510 0.095 0.000 1.102 448 N CA -0.333 52.781 53.050 0.107 0.000 0.924 448 N CB 2.336 40.863 38.487 0.067 0.000 1.186 448 N HN -0.087 nan 8.380 nan 0.000 0.492 449 I N 2.194 122.790 120.570 0.043 0.000 2.359 449 I HA 0.367 4.537 4.170 -0.000 0.000 0.294 449 I C -0.222 175.954 176.117 0.098 0.000 0.987 449 I CA -0.561 60.799 61.300 0.099 0.000 1.225 449 I CB 1.089 39.170 38.000 0.134 0.000 1.366 449 I HN 0.159 nan 8.210 nan 0.000 0.466 450 L N 6.348 127.632 121.223 0.101 0.000 2.346 450 L HA 0.622 4.962 4.340 -0.000 0.000 0.274 450 L C -0.813 176.038 176.870 -0.031 0.000 1.007 450 L CA -0.871 53.951 54.840 -0.031 0.000 0.818 450 L CB 2.072 44.095 42.059 -0.061 0.000 1.284 450 L HN 0.369 nan 8.230 nan 0.000 0.424 451 I N 1.347 121.791 120.570 -0.210 0.000 2.418 451 I HA 0.340 4.510 4.170 -0.000 0.000 0.287 451 I C -1.048 174.972 176.117 -0.160 0.000 1.008 451 I CA -0.526 60.675 61.300 -0.165 0.000 1.104 451 I CB 1.432 39.125 38.000 -0.512 0.000 1.264 451 I HN 0.564 nan 8.210 nan 0.000 0.438 452 W N 5.447 126.788 121.300 0.068 0.000 2.627 452 W HA 0.621 5.281 4.660 -0.000 0.000 0.339 452 W C 0.130 176.636 176.519 -0.022 0.000 1.058 452 W CA -0.444 56.961 57.345 0.099 0.000 1.223 452 W CB 1.412 31.003 29.460 0.217 0.000 1.389 452 W HN 0.426 nan 8.180 nan 0.000 0.541 453 N N 0.288 118.974 118.700 -0.022 0.000 2.859 453 N HA 0.205 4.945 4.740 -0.000 0.000 0.250 453 N C 0.431 175.574 175.510 -0.612 0.000 1.341 453 N CA -0.760 52.011 53.050 -0.464 0.000 0.881 453 N CB 1.881 40.205 38.487 -0.273 0.000 1.516 453 N HN 0.488 nan 8.380 nan 0.000 0.503 454 R N 1.268 121.354 120.500 -0.691 0.000 2.057 454 R HA 0.039 4.379 4.340 -0.000 0.000 0.224 454 R C 0.399 176.620 176.300 -0.132 0.000 1.136 454 R CA 0.781 56.697 56.100 -0.305 0.000 0.968 454 R CB -0.207 30.002 30.300 -0.152 0.000 0.863 454 R HN 0.739 nan 8.270 nan 0.000 0.433 455 E N 0.000 120.116 120.200 -0.141 0.000 2.725 455 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 455 E CA 0.000 56.348 56.400 -0.086 0.000 0.976 455 E CB 0.000 29.612 29.700 -0.146 0.000 0.812 455 E HN 0.000 nan 8.360 nan 0.000 0.440