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 2znp_1_A DATA FIRST_RESID 211 DATA SEQUENCE LKAFSKHIYN AYLKNFNMTK KKARSILTGK ASHTAPFVIH DIETLWQAEK DATA SEQUENCE GLVXXXXXXX LPPYKEISVH VFYRCQCTTV ETVRELTEFA KSIPSFSSLF DATA SEQUENCE LNDQVTLLKY GVHEAIFAML ASIVNKDGLL VANGSGFVTR EFLRSLRKPF DATA SEQUENCE SDIIEPKFEF AVKFNALELD DSDLALFIAA IILCGDRPGL MNVPRVEAIQ DATA SEQUENCE DTILRALEFH LQANHPDAQY LFPKLLQKMA DLRQLVTEHA QMMQRIKKTE DATA SEQUENCE TETSLHPLLQ EIYKDM 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 211 L HA 0.000 nan 4.340 nan 0.000 0.249 211 L C 0.000 176.958 176.870 0.147 0.000 1.165 211 L CA 0.000 54.852 54.840 0.019 0.000 0.813 211 L CB 0.000 41.997 42.059 -0.103 0.000 0.961 212 K N 1.034 121.535 120.400 0.167 0.000 2.304 212 K HA -0.084 4.134 4.320 -0.170 0.000 0.204 212 K C 1.771 178.505 176.600 0.224 0.000 1.044 212 K CA 1.412 57.852 56.287 0.254 0.000 0.932 212 K CB -0.382 32.276 32.500 0.263 0.000 0.735 212 K HN 0.523 nan 8.250 nan 0.000 0.468 213 A N 0.598 123.537 122.820 0.197 0.000 2.076 213 A HA -0.168 4.049 4.320 -0.170 0.000 0.220 213 A C 1.860 179.602 177.584 0.262 0.000 1.160 213 A CA 1.075 53.229 52.037 0.194 0.000 0.653 213 A CB -0.500 18.600 19.000 0.167 0.000 0.801 213 A HN 0.357 nan 8.150 nan 0.000 0.455 214 F N 0.209 120.232 119.950 0.123 0.000 2.147 214 F HA -0.041 4.385 4.527 -0.168 0.000 0.291 214 F C 2.612 178.490 175.800 0.130 0.000 1.093 214 F CA 1.758 59.822 58.000 0.107 0.000 1.263 214 F CB -0.062 38.976 39.000 0.064 0.000 1.036 214 F HN 0.170 nan 8.300 nan 0.000 0.481 215 S N -0.165 115.726 115.700 0.320 0.000 2.423 215 S HA -0.173 4.195 4.470 -0.170 0.000 0.231 215 S C 1.808 176.478 174.600 0.117 0.000 1.014 215 S CA 1.133 59.427 58.200 0.157 0.000 0.965 215 S CB -0.207 63.035 63.200 0.070 0.000 0.785 215 S HN 0.147 nan 8.310 nan 0.000 0.495 216 K N 0.865 121.362 120.400 0.163 0.000 2.116 216 K HA 0.016 4.234 4.320 -0.170 0.000 0.203 216 K C 2.022 178.722 176.600 0.166 0.000 1.052 216 K CA 0.939 57.329 56.287 0.173 0.000 0.952 216 K CB -0.352 32.228 32.500 0.132 0.000 0.729 216 K HN 0.272 nan 8.250 nan 0.000 0.446 217 H N -0.095 118.995 119.070 0.033 0.000 2.321 217 H HA -0.058 4.393 4.556 -0.175 0.000 0.300 217 H C 1.663 176.980 175.328 -0.019 0.000 1.087 217 H CA 1.813 57.842 56.048 -0.032 0.000 1.319 217 H CB 0.093 29.775 29.762 -0.133 0.000 1.379 217 H HN 0.085 nan 8.280 nan 0.000 0.501 218 I N 0.004 120.658 120.570 0.139 0.000 2.439 218 I HA -0.230 3.838 4.170 -0.170 0.000 0.251 218 I C 2.248 178.584 176.117 0.366 0.000 1.139 218 I CA 0.709 62.113 61.300 0.173 0.000 1.438 218 I CB -0.687 37.352 38.000 0.066 0.000 1.085 218 I HN 0.230 nan 8.210 nan 0.000 0.427 219 Y N 1.539 121.911 120.300 0.120 0.000 2.263 219 Y HA -0.128 4.320 4.550 -0.171 0.000 0.292 219 Y C 2.197 178.192 175.900 0.157 0.000 1.130 219 Y CA 1.305 59.470 58.100 0.110 0.000 1.179 219 Y CB -0.435 38.046 38.460 0.035 0.000 0.998 219 Y HN 0.239 nan 8.280 nan 0.000 0.532 220 N N -0.063 118.723 118.700 0.144 0.000 2.416 220 N HA -0.011 4.627 4.740 -0.170 0.000 0.177 220 N C 1.811 177.357 175.510 0.059 0.000 1.036 220 N CA 0.946 53.993 53.050 -0.005 0.000 0.901 220 N CB -0.178 38.283 38.487 -0.043 0.000 0.976 220 N HN 0.409 nan 8.380 nan 0.000 0.444 221 A N -0.163 122.775 122.820 0.196 0.000 1.975 221 A HA -0.080 4.138 4.320 -0.170 0.000 0.215 221 A C 2.005 179.757 177.584 0.279 0.000 1.170 221 A CA 0.526 52.713 52.037 0.250 0.000 0.656 221 A CB -0.560 18.631 19.000 0.318 0.000 0.821 221 A HN 0.348 nan 8.150 nan 0.000 0.449 222 Y N -0.391 119.996 120.300 0.145 0.000 2.243 222 Y HA -0.020 4.429 4.550 -0.168 0.000 0.293 222 Y C 1.858 177.704 175.900 -0.091 0.000 1.124 222 Y CA 1.255 59.272 58.100 -0.138 0.000 1.159 222 Y CB -0.068 38.417 38.460 0.043 0.000 1.008 222 Y HN 0.191 nan 8.280 nan 0.000 0.527 223 L N 1.013 122.291 121.223 0.091 0.000 2.027 223 L HA -0.161 4.077 4.340 -0.170 0.000 0.206 223 L C 2.461 179.255 176.870 -0.126 0.000 1.074 223 L CA 1.925 56.730 54.840 -0.059 0.000 0.745 223 L CB -0.914 41.041 42.059 -0.175 0.000 0.898 223 L HN 0.177 nan 8.230 nan 0.000 0.433 224 K N -0.973 119.356 120.400 -0.119 0.000 2.097 224 K HA -0.117 4.101 4.320 -0.170 0.000 0.205 224 K C 1.901 178.390 176.600 -0.184 0.000 1.050 224 K CA 1.175 57.388 56.287 -0.124 0.000 0.938 224 K CB 0.068 32.514 32.500 -0.089 0.000 0.718 224 K HN 0.325 nan 8.250 nan 0.000 0.442 225 N N -0.282 118.237 118.700 -0.302 0.000 2.173 225 N HA -0.050 4.587 4.740 -0.170 0.000 0.184 225 N C -0.193 174.977 175.510 -0.566 0.000 1.025 225 N CA 0.725 53.489 53.050 -0.476 0.000 0.852 225 N CB 0.064 38.182 38.487 -0.614 0.000 0.998 225 N HN -0.004 nan 8.380 nan 0.000 0.427 226 F N 1.521 121.285 119.950 -0.309 0.000 2.420 226 F HA 0.245 4.669 4.527 -0.172 0.000 0.352 226 F C 1.667 177.324 175.800 -0.238 0.000 1.108 226 F CA -0.850 56.953 58.000 -0.328 0.000 1.162 226 F CB 0.391 39.062 39.000 -0.548 0.000 1.118 226 F HN -0.055 nan 8.300 nan 0.000 0.510 227 N N 1.618 120.328 118.700 0.017 0.000 2.142 227 N HA -0.137 4.500 4.740 -0.170 0.000 0.186 227 N C 0.593 176.102 175.510 -0.002 0.000 1.023 227 N CA 0.483 53.528 53.050 -0.008 0.000 0.852 227 N CB 0.060 38.545 38.487 -0.002 0.000 0.998 227 N HN 0.438 nan 8.380 nan 0.000 0.424 228 M N 1.776 121.374 119.600 -0.003 0.000 2.152 228 M HA 0.136 4.514 4.480 -0.170 0.000 0.354 228 M C -0.437 175.849 176.300 -0.023 0.000 1.173 228 M CA -0.479 54.818 55.300 -0.005 0.000 1.110 228 M CB 0.349 32.945 32.600 -0.007 0.000 1.366 228 M HN 0.008 nan 8.290 nan 0.000 0.415 229 T N 0.632 115.190 114.554 0.007 0.000 2.874 229 T HA 0.325 4.573 4.350 -0.170 0.000 0.281 229 T C 0.975 175.726 174.700 0.087 0.000 0.994 229 T CA -0.678 61.453 62.100 0.050 0.000 1.015 229 T CB 1.072 70.002 68.868 0.102 0.000 1.028 229 T HN 0.768 nan 8.240 nan 0.000 0.523 230 K N 0.335 120.820 120.400 0.141 0.000 2.211 230 K HA -0.160 4.058 4.320 -0.170 0.000 0.204 230 K C 2.052 178.707 176.600 0.090 0.000 1.047 230 K CA 1.289 57.642 56.287 0.110 0.000 0.935 230 K CB -0.163 32.412 32.500 0.124 0.000 0.728 230 K HN 0.618 nan 8.250 nan 0.000 0.452 231 K N 1.475 121.942 120.400 0.112 0.000 1.975 231 K HA -0.212 4.005 4.320 -0.170 0.000 0.225 231 K C 1.561 178.199 176.600 0.063 0.000 1.050 231 K CA 2.325 58.669 56.287 0.096 0.000 0.992 231 K CB -0.191 32.379 32.500 0.116 0.000 0.738 231 K HN 0.047 nan 8.250 nan 0.000 0.446 232 K N 0.075 120.515 120.400 0.067 0.000 2.034 232 K HA -0.206 4.012 4.320 -0.170 0.000 0.214 232 K C 2.222 178.801 176.600 -0.034 0.000 1.051 232 K CA 1.809 58.122 56.287 0.042 0.000 0.931 232 K CB -0.540 32.007 32.500 0.078 0.000 0.715 232 K HN 0.354 nan 8.250 nan 0.000 0.446 233 A N 1.648 124.472 122.820 0.007 0.000 1.859 233 A HA -0.246 3.972 4.320 -0.170 0.000 0.217 233 A C 2.211 179.799 177.584 0.008 0.000 1.198 233 A CA 2.068 54.111 52.037 0.010 0.000 0.629 233 A CB -0.635 18.386 19.000 0.035 0.000 0.830 233 A HN 0.201 nan 8.150 nan 0.000 0.446 234 R N 0.530 121.043 120.500 0.023 0.000 2.117 234 R HA -0.146 4.092 4.340 -0.170 0.000 0.243 234 R C 2.512 178.810 176.300 -0.002 0.000 1.143 234 R CA 2.199 58.313 56.100 0.023 0.000 0.968 234 R CB -0.598 29.721 30.300 0.031 0.000 0.863 234 R HN 0.700 nan 8.270 nan 0.000 0.444 235 S N -0.432 115.250 115.700 -0.030 0.000 2.368 235 S HA -0.089 4.279 4.470 -0.170 0.000 0.224 235 S C 1.884 176.418 174.600 -0.110 0.000 1.029 235 S CA 1.241 59.405 58.200 -0.060 0.000 0.988 235 S CB -0.369 62.791 63.200 -0.067 0.000 0.838 235 S HN 0.384 nan 8.310 nan 0.000 0.462 236 I N 1.116 121.587 120.570 -0.165 0.000 3.334 236 I HA 0.089 4.157 4.170 -0.170 0.000 0.282 236 I C 1.402 177.496 176.117 -0.038 0.000 1.313 236 I CA 0.576 61.787 61.300 -0.149 0.000 1.396 236 I CB -0.198 37.696 38.000 -0.176 0.000 1.054 236 I HN 0.335 nan 8.210 nan 0.000 0.495 237 L N -0.585 120.630 121.223 -0.013 0.000 2.717 237 L HA 0.091 4.328 4.340 -0.170 0.000 0.239 237 L C 1.436 178.295 176.870 -0.019 0.000 1.086 237 L CA 0.327 55.172 54.840 0.009 0.000 0.897 237 L CB -0.035 42.071 42.059 0.078 0.000 1.214 237 L HN 0.209 nan 8.230 nan 0.000 0.508 238 T N -1.418 113.126 114.554 -0.017 0.000 3.406 238 T HA 0.212 4.460 4.350 -0.170 0.000 0.244 238 T C 1.434 176.122 174.700 -0.021 0.000 0.949 238 T CA 0.282 62.372 62.100 -0.016 0.000 0.926 238 T CB -0.288 68.576 68.868 -0.006 0.000 1.089 238 T HN 0.396 nan 8.240 nan 0.000 0.604 239 G N 2.052 110.833 108.800 -0.032 0.000 2.380 239 G HA2 -0.312 3.546 3.960 -0.170 0.000 0.298 239 G HA3 -0.312 3.546 3.960 -0.170 0.000 0.298 239 G C 0.506 175.401 174.900 -0.008 0.000 0.989 239 G CA 0.239 45.323 45.100 -0.027 0.000 0.836 239 G HN 0.502 nan 8.290 nan 0.000 0.511 240 K N -0.905 119.493 120.400 -0.003 0.000 2.244 240 K HA 0.489 4.707 4.320 -0.170 0.000 0.242 240 K C 1.555 178.183 176.600 0.046 0.000 1.082 240 K CA 0.362 56.662 56.287 0.022 0.000 0.841 240 K CB -0.017 32.500 32.500 0.029 0.000 1.129 240 K HN 0.479 nan 8.250 nan 0.000 0.516 241 A N -0.318 122.545 122.820 0.072 0.000 2.211 241 A HA 0.045 4.263 4.320 -0.170 0.000 0.208 241 A C 1.859 179.511 177.584 0.114 0.000 1.250 241 A CA 0.249 52.333 52.037 0.077 0.000 0.935 241 A CB 0.035 19.062 19.000 0.045 0.000 0.982 241 A HN 0.482 nan 8.150 nan 0.000 0.490 242 S N 0.032 115.839 115.700 0.178 0.000 2.537 242 S HA -0.029 4.338 4.470 -0.170 0.000 0.240 242 S C 1.053 175.651 174.600 -0.003 0.000 0.981 242 S CA 1.395 59.661 58.200 0.110 0.000 0.948 242 S CB -0.312 62.923 63.200 0.057 0.000 0.759 242 S HN 0.786 nan 8.310 nan 0.000 0.531 243 H N -0.811 118.270 119.070 0.018 0.000 5.287 243 H HA 0.538 4.992 4.556 -0.171 0.000 0.095 243 H C 0.030 175.371 175.328 0.022 0.000 1.316 243 H CA -0.178 55.883 56.048 0.021 0.000 0.335 243 H CB 0.176 29.955 29.762 0.028 0.000 1.679 243 H HN -0.011 nan 8.280 nan 0.000 0.137 244 T N -0.278 114.391 114.554 0.191 0.000 2.977 244 T HA 0.578 4.826 4.350 -0.170 0.000 0.345 244 T C -1.112 173.639 174.700 0.085 0.000 1.562 244 T CA -0.316 61.847 62.100 0.105 0.000 1.090 244 T CB 1.709 70.629 68.868 0.086 0.000 1.383 244 T HN 0.709 nan 8.240 nan 0.000 0.484 245 A N 3.638 126.497 122.820 0.064 0.000 2.561 245 A HA 0.502 4.720 4.320 -0.170 0.000 0.234 245 A C -2.056 175.584 177.584 0.093 0.000 1.055 245 A CA -0.396 51.676 52.037 0.059 0.000 0.756 245 A CB -0.448 18.582 19.000 0.050 0.000 0.986 245 A HN 0.506 nan 8.150 nan 0.000 0.505 246 P HA 0.287 nan 4.420 nan 0.000 0.301 246 P C -0.815 176.615 177.300 0.218 0.000 1.338 246 P CA -0.358 62.837 63.100 0.158 0.000 0.834 246 P CB 0.722 32.521 31.700 0.165 0.000 0.967 247 F N 4.761 124.766 119.950 0.092 0.000 2.519 247 F HA 0.098 4.523 4.527 -0.170 0.000 0.375 247 F C 0.240 176.131 175.800 0.152 0.000 1.084 247 F CA -0.604 57.452 58.000 0.093 0.000 1.147 247 F CB 0.525 39.567 39.000 0.070 0.000 1.088 247 F HN 0.072 nan 8.300 nan 0.000 0.555 248 V N 7.753 127.580 119.914 -0.146 0.000 2.872 248 V HA 0.020 4.037 4.120 -0.170 0.000 0.307 248 V C 0.465 176.249 176.094 -0.517 0.000 1.072 248 V CA -0.032 62.172 62.300 -0.160 0.000 1.148 248 V CB 1.060 32.877 31.823 -0.010 0.000 0.954 248 V HN 0.581 nan 8.190 nan 0.000 0.490 249 I N 4.865 125.340 120.570 -0.158 0.000 2.468 249 I HA 0.394 4.462 4.170 -0.170 0.000 0.284 249 I C 0.394 176.499 176.117 -0.021 0.000 1.038 249 I CA -0.386 60.797 61.300 -0.196 0.000 1.083 249 I CB 1.274 39.198 38.000 -0.127 0.000 1.223 249 I HN 0.899 nan 8.210 nan 0.000 0.443 250 H N 2.785 121.650 119.070 -0.342 0.000 3.643 250 H HA 0.299 4.753 4.556 -0.170 0.000 0.256 250 H C -0.509 174.518 175.328 -0.501 0.000 1.107 250 H CA -0.248 55.644 56.048 -0.260 0.000 1.175 250 H CB 0.481 30.209 29.762 -0.057 0.000 1.519 250 H HN 0.544 nan 8.280 nan 0.000 0.565 251 D N 0.495 120.271 120.400 -1.039 0.000 2.808 251 D HA 0.301 4.839 4.640 -0.170 0.000 0.249 251 D C 1.167 177.067 176.300 -0.667 0.000 1.151 251 D CA -0.820 52.751 54.000 -0.714 0.000 1.089 251 D CB 0.611 41.101 40.800 -0.516 0.000 1.295 251 D HN 0.023 nan 8.370 nan 0.000 0.631 252 I N -0.508 119.887 120.570 -0.291 0.000 3.427 252 I HA 0.030 4.098 4.170 -0.170 0.000 0.288 252 I C 1.170 177.262 176.117 -0.041 0.000 1.249 252 I CA 0.424 61.655 61.300 -0.116 0.000 1.421 252 I CB -0.168 37.819 38.000 -0.021 0.000 1.086 252 I HN 0.217 nan 8.210 nan 0.000 0.448 253 E N 0.885 121.045 120.200 -0.066 0.000 2.112 253 E HA -0.130 4.118 4.350 -0.170 0.000 0.190 253 E C 2.202 178.905 176.600 0.172 0.000 0.979 253 E CA 1.768 58.219 56.400 0.085 0.000 0.814 253 E CB -0.435 29.288 29.700 0.039 0.000 0.762 253 E HN 0.473 nan 8.360 nan 0.000 0.460 254 T N 0.046 114.608 114.554 0.013 0.000 2.812 254 T HA -0.094 4.154 4.350 -0.170 0.000 0.264 254 T C 1.887 176.645 174.700 0.096 0.000 1.042 254 T CA 0.846 63.019 62.100 0.122 0.000 1.140 254 T CB -0.403 68.379 68.868 -0.144 0.000 0.870 254 T HN 0.108 nan 8.240 nan 0.000 0.445 255 L N -0.318 120.887 121.223 -0.029 0.000 2.131 255 L HA 0.149 4.387 4.340 -0.170 0.000 0.210 255 L C 2.176 179.160 176.870 0.190 0.000 1.092 255 L CA 1.308 56.195 54.840 0.078 0.000 0.759 255 L CB -0.945 41.175 42.059 0.102 0.000 0.903 255 L HN 0.517 nan 8.230 nan 0.000 0.435 256 W N 0.132 121.437 121.300 0.009 0.000 2.453 256 W HA -0.078 4.480 4.660 -0.170 0.000 0.289 256 W C 2.445 178.986 176.519 0.037 0.000 1.215 256 W CA 1.421 58.756 57.345 -0.016 0.000 1.297 256 W CB -0.197 29.218 29.460 -0.075 0.000 1.113 256 W HN 0.216 nan 8.180 nan 0.000 0.551 257 Q N 0.157 119.957 119.800 -0.001 0.000 2.050 257 Q HA -0.168 4.070 4.340 -0.170 0.000 0.202 257 Q C 2.476 178.443 176.000 -0.056 0.000 0.980 257 Q CA 2.201 57.914 55.803 -0.149 0.000 0.840 257 Q CB -0.617 28.180 28.738 0.098 0.000 0.898 257 Q HN 0.312 nan 8.270 nan 0.000 0.424 258 A N 1.140 124.058 122.820 0.164 0.000 1.873 258 A HA -0.249 3.969 4.320 -0.170 0.000 0.218 258 A C 1.920 179.529 177.584 0.041 0.000 1.193 258 A CA 1.625 53.765 52.037 0.171 0.000 0.629 258 A CB -0.540 18.561 19.000 0.168 0.000 0.826 258 A HN 0.261 nan 8.150 nan 0.000 0.447 259 E N 0.047 120.251 120.200 0.006 0.000 2.118 259 E HA -0.168 4.080 4.350 -0.170 0.000 0.195 259 E C 1.965 178.482 176.600 -0.139 0.000 0.992 259 E CA 0.940 57.330 56.400 -0.017 0.000 0.804 259 E CB -0.235 29.482 29.700 0.028 0.000 0.741 259 E HN 0.465 nan 8.360 nan 0.000 0.458 260 K N -0.775 119.430 120.400 -0.325 0.000 1.963 260 K HA -0.083 4.135 4.320 -0.170 0.000 0.216 260 K C 2.002 178.482 176.600 -0.199 0.000 1.045 260 K CA 1.727 57.786 56.287 -0.380 0.000 0.954 260 K CB -0.475 31.633 32.500 -0.653 0.000 0.732 260 K HN 0.289 nan 8.250 nan 0.000 0.442 261 G N -0.755 107.944 108.800 -0.168 0.000 2.570 261 G HA2 0.019 3.877 3.960 -0.170 0.000 0.213 261 G HA3 0.019 3.877 3.960 -0.170 0.000 0.213 261 G C 1.402 176.270 174.900 -0.053 0.000 1.391 261 G CA -0.195 44.846 45.100 -0.097 0.000 0.533 261 G HN 0.116 nan 8.290 nan 0.000 1.072 262 L N 0.881 122.065 121.223 -0.066 0.000 2.302 262 L HA -0.080 4.158 4.340 -0.170 0.000 0.218 262 L C 0.742 177.653 176.870 0.069 0.000 1.100 262 L CA 0.743 55.566 54.840 -0.029 0.000 0.774 262 L CB -0.690 41.297 42.059 -0.121 0.000 0.896 262 L HN 0.084 nan 8.230 nan 0.000 0.439 272 P HA 0.347 nan 4.420 nan 0.000 0.269 272 P C -2.339 175.101 177.300 0.232 0.000 1.211 272 P CA -0.477 62.683 63.100 0.100 0.000 0.781 272 P CB -0.162 31.520 31.700 -0.031 0.000 0.877 273 P HA -0.102 nan 4.420 nan 0.000 0.258 273 P C -0.722 176.703 177.300 0.209 0.000 1.172 273 P CA 0.142 63.351 63.100 0.182 0.000 0.762 273 P CB -0.160 31.617 31.700 0.129 0.000 0.764 274 Y N 4.516 124.885 120.300 0.115 0.000 2.828 274 Y HA -0.116 4.332 4.550 -0.170 0.000 0.359 274 Y C 1.296 177.220 175.900 0.039 0.000 1.258 274 Y CA 0.689 58.829 58.100 0.067 0.000 1.652 274 Y CB 0.124 38.573 38.460 -0.018 0.000 1.232 274 Y HN 0.267 nan 8.280 nan 0.000 0.513 275 K N 4.423 124.532 120.400 -0.484 0.000 2.057 275 K HA 0.043 4.261 4.320 -0.170 0.000 0.209 275 K C 0.009 176.277 176.600 -0.552 0.000 1.028 275 K CA 1.251 57.326 56.287 -0.354 0.000 0.950 275 K CB 0.029 32.403 32.500 -0.209 0.000 0.784 275 K HN 0.874 nan 8.250 nan 0.000 0.448 276 E N -1.253 118.534 120.200 -0.688 0.000 2.433 276 E HA 0.262 4.509 4.350 -0.170 0.000 0.273 276 E C 0.880 177.245 176.600 -0.391 0.000 0.950 276 E CA -0.579 55.545 56.400 -0.460 0.000 0.796 276 E CB 0.835 30.411 29.700 -0.207 0.000 1.330 276 E HN -0.182 nan 8.360 nan 0.000 0.455 277 I N 0.708 121.254 120.570 -0.039 0.000 2.068 277 I HA -0.328 3.740 4.170 -0.170 0.000 0.238 277 I C 2.254 178.368 176.117 -0.004 0.000 1.046 277 I CA 2.099 63.477 61.300 0.130 0.000 1.306 277 I CB -0.747 37.347 38.000 0.157 0.000 1.023 277 I HN 0.553 nan 8.210 nan 0.000 0.399 278 S N 0.073 115.695 115.700 -0.131 0.000 2.400 278 S HA -0.126 4.241 4.470 -0.170 0.000 0.232 278 S C 2.108 176.275 174.600 -0.722 0.000 1.025 278 S CA 1.341 59.348 58.200 -0.322 0.000 0.993 278 S CB -0.416 62.662 63.200 -0.204 0.000 0.808 278 S HN 0.269 nan 8.310 nan 0.000 0.478 279 V N 0.972 120.444 119.914 -0.736 0.000 2.453 279 V HA -0.125 3.893 4.120 -0.170 0.000 0.247 279 V C 2.208 177.929 176.094 -0.622 0.000 1.048 279 V CA 1.795 63.580 62.300 -0.858 0.000 1.049 279 V CB -0.698 30.689 31.823 -0.727 0.000 0.672 279 V HN 0.511 nan 8.190 nan 0.000 0.457 280 H N 0.342 119.147 119.070 -0.441 0.000 2.387 280 H HA -0.131 4.323 4.556 -0.170 0.000 0.299 280 H C 1.936 177.264 175.328 -0.001 0.000 1.099 280 H CA 2.101 58.071 56.048 -0.130 0.000 1.315 280 H CB -0.177 29.711 29.762 0.209 0.000 1.380 280 H HN 0.225 nan 8.280 nan 0.000 0.513 281 V N 0.034 119.877 119.914 -0.119 0.000 2.323 281 V HA -0.185 3.833 4.120 -0.170 0.000 0.244 281 V C 2.285 178.354 176.094 -0.042 0.000 1.041 281 V CA 1.663 63.898 62.300 -0.107 0.000 1.025 281 V CB -0.984 30.776 31.823 -0.106 0.000 0.656 281 V HN 0.371 nan 8.190 nan 0.000 0.451 282 F N 0.264 120.066 119.950 -0.247 0.000 2.154 282 F HA -0.242 4.183 4.527 -0.170 0.000 0.301 282 F C 2.322 178.196 175.800 0.123 0.000 1.087 282 F CA 1.662 59.601 58.000 -0.101 0.000 1.274 282 F CB -0.397 38.424 39.000 -0.297 0.000 1.009 282 F HN 0.150 nan 8.300 nan 0.000 0.485 283 Y N 0.106 120.366 120.300 -0.067 0.000 2.263 283 Y HA -0.064 4.384 4.550 -0.170 0.000 0.292 283 Y C 2.729 178.548 175.900 -0.135 0.000 1.130 283 Y CA 1.249 59.283 58.100 -0.110 0.000 1.179 283 Y CB -1.267 37.195 38.460 0.002 0.000 0.998 283 Y HN 0.051 nan 8.280 nan 0.000 0.532 284 R N -0.892 119.609 120.500 0.002 0.000 2.115 284 R HA -0.122 4.116 4.340 -0.170 0.000 0.230 284 R C 2.311 178.585 176.300 -0.042 0.000 1.111 284 R CA 1.265 57.332 56.100 -0.054 0.000 0.976 284 R CB -0.476 29.751 30.300 -0.123 0.000 0.870 284 R HN 0.265 nan 8.270 nan 0.000 0.445 285 C N 0.088 119.361 119.300 -0.045 0.000 2.440 285 C HA -0.051 4.307 4.460 -0.170 0.000 0.278 285 C C 2.415 177.368 174.990 -0.062 0.000 1.295 285 C CA 0.617 59.613 59.018 -0.037 0.000 1.738 285 C CB -0.604 27.134 27.740 -0.005 0.000 1.987 285 C HN 0.568 nan 8.230 nan 0.000 0.492 286 Q N -0.863 118.870 119.800 -0.111 0.000 2.016 286 Q HA -0.172 4.065 4.340 -0.170 0.000 0.200 286 Q C 2.257 178.182 176.000 -0.126 0.000 0.978 286 Q CA 1.687 57.416 55.803 -0.123 0.000 0.833 286 Q CB -0.332 28.316 28.738 -0.149 0.000 0.895 286 Q HN 0.651 nan 8.270 nan 0.000 0.427 287 C N 0.241 119.489 119.300 -0.087 0.000 2.449 287 C HA -0.060 4.298 4.460 -0.170 0.000 0.283 287 C C 2.596 177.538 174.990 -0.080 0.000 1.453 287 C CA 0.779 59.750 59.018 -0.078 0.000 1.779 287 C CB -0.947 26.779 27.740 -0.023 0.000 1.779 287 C HN 0.538 nan 8.230 nan 0.000 0.546 288 T N 0.376 114.884 114.554 -0.076 0.000 2.976 288 T HA -0.090 4.158 4.350 -0.170 0.000 0.257 288 T C 2.001 176.640 174.700 -0.102 0.000 1.051 288 T CA 1.908 63.966 62.100 -0.071 0.000 1.141 288 T CB -0.184 68.651 68.868 -0.053 0.000 0.881 288 T HN 0.752 nan 8.240 nan 0.000 0.461 289 T N -0.605 113.874 114.554 -0.125 0.000 3.113 289 T HA 0.123 4.370 4.350 -0.170 0.000 0.256 289 T C 1.812 176.389 174.700 -0.206 0.000 1.131 289 T CA 0.229 62.220 62.100 -0.182 0.000 1.074 289 T CB -0.266 68.479 68.868 -0.205 0.000 0.944 289 T HN 0.128 nan 8.240 nan 0.000 0.516 290 V N 1.366 121.159 119.914 -0.201 0.000 2.649 290 V HA 0.063 4.081 4.120 -0.170 0.000 0.248 290 V C 2.639 178.647 176.094 -0.143 0.000 1.054 290 V CA 1.784 63.943 62.300 -0.236 0.000 1.073 290 V CB 0.005 31.621 31.823 -0.344 0.000 0.699 290 V HN 0.509 nan 8.190 nan 0.000 0.463 291 E N -0.366 119.772 120.200 -0.102 0.000 2.385 291 E HA -0.076 4.172 4.350 -0.170 0.000 0.194 291 E C 1.971 178.548 176.600 -0.038 0.000 1.013 291 E CA 1.023 57.389 56.400 -0.057 0.000 0.866 291 E CB -0.047 29.629 29.700 -0.039 0.000 0.832 291 E HN 0.492 nan 8.360 nan 0.000 0.500 292 T N -0.629 113.883 114.554 -0.070 0.000 2.937 292 T HA -0.011 4.237 4.350 -0.170 0.000 0.260 292 T C 1.677 176.358 174.700 -0.032 0.000 1.051 292 T CA 1.022 63.089 62.100 -0.056 0.000 1.141 292 T CB -0.055 68.725 68.868 -0.148 0.000 0.879 292 T HN 0.008 nan 8.240 nan 0.000 0.459 293 V N 1.331 121.187 119.914 -0.097 0.000 2.759 293 V HA -0.060 3.958 4.120 -0.170 0.000 0.256 293 V C 2.508 178.583 176.094 -0.032 0.000 1.080 293 V CA 1.405 63.652 62.300 -0.088 0.000 1.101 293 V CB -0.515 31.222 31.823 -0.143 0.000 0.698 293 V HN 0.273 nan 8.190 nan 0.000 0.477 294 R N 0.022 120.505 120.500 -0.029 0.000 2.075 294 R HA -0.073 4.165 4.340 -0.170 0.000 0.226 294 R C 2.245 178.541 176.300 -0.005 0.000 1.114 294 R CA 1.271 57.360 56.100 -0.019 0.000 0.972 294 R CB -0.044 30.239 30.300 -0.028 0.000 0.869 294 R HN 0.580 nan 8.270 nan 0.000 0.437 295 E N -0.109 120.111 120.200 0.035 0.000 2.158 295 E HA -0.149 4.099 4.350 -0.170 0.000 0.191 295 E C 1.638 178.252 176.600 0.024 0.000 0.982 295 E CA 0.569 56.965 56.400 -0.007 0.000 0.823 295 E CB 0.068 29.841 29.700 0.122 0.000 0.766 295 E HN 0.144 nan 8.360 nan 0.000 0.468 296 L N 0.837 122.217 121.223 0.263 0.000 2.201 296 L HA -0.111 4.127 4.340 -0.170 0.000 0.212 296 L C 2.155 179.096 176.870 0.118 0.000 1.105 296 L CA 1.666 56.705 54.840 0.332 0.000 0.775 296 L CB -0.416 41.766 42.059 0.205 0.000 0.913 296 L HN 0.064 nan 8.230 nan 0.000 0.440 297 T N -1.660 112.909 114.554 0.025 0.000 2.851 297 T HA -0.121 4.126 4.350 -0.170 0.000 0.262 297 T C 1.741 176.392 174.700 -0.082 0.000 1.043 297 T CA 1.054 63.134 62.100 -0.034 0.000 1.140 297 T CB 0.048 68.910 68.868 -0.009 0.000 0.872 297 T HN 0.147 nan 8.240 nan 0.000 0.446 298 E N 0.519 120.678 120.200 -0.068 0.000 2.110 298 E HA -0.032 4.215 4.350 -0.170 0.000 0.193 298 E C 1.597 178.134 176.600 -0.106 0.000 0.988 298 E CA 0.575 56.920 56.400 -0.092 0.000 0.804 298 E CB -0.311 29.325 29.700 -0.107 0.000 0.745 298 E HN 0.412 nan 8.360 nan 0.000 0.458 299 F N 0.763 120.532 119.950 -0.303 0.000 2.060 299 F HA -0.103 4.321 4.527 -0.172 0.000 0.295 299 F C 2.053 177.674 175.800 -0.297 0.000 1.120 299 F CA 1.578 59.393 58.000 -0.309 0.000 1.205 299 F CB -1.029 37.789 39.000 -0.303 0.000 0.986 299 F HN 0.042 nan 8.300 nan 0.000 0.470 300 A N 0.629 123.087 122.820 -0.603 0.000 1.892 300 A HA -0.275 3.943 4.320 -0.170 0.000 0.218 300 A C 2.303 179.185 177.584 -1.171 0.000 1.188 300 A CA 2.290 53.620 52.037 -1.179 0.000 0.631 300 A CB -0.888 17.296 19.000 -1.359 0.000 0.822 300 A HN 0.516 nan 8.150 nan 0.000 0.447 301 K N -0.164 119.869 120.400 -0.612 0.000 2.097 301 K HA -0.060 4.157 4.320 -0.170 0.000 0.206 301 K C 1.948 178.448 176.600 -0.167 0.000 1.049 301 K CA 1.316 57.489 56.287 -0.191 0.000 0.933 301 K CB -0.232 32.237 32.500 -0.050 0.000 0.717 301 K HN 0.374 nan 8.250 nan 0.000 0.442 302 S N 0.885 116.451 115.700 -0.223 0.000 2.584 302 S HA -0.017 4.351 4.470 -0.170 0.000 0.240 302 S C 0.600 175.085 174.600 -0.192 0.000 0.975 302 S CA 0.597 58.714 58.200 -0.139 0.000 0.949 302 S CB -0.244 62.916 63.200 -0.067 0.000 0.761 302 S HN 0.189 nan 8.310 nan 0.000 0.536 303 I N 1.809 122.201 120.570 -0.297 0.000 2.347 303 I HA 0.205 4.273 4.170 -0.170 0.000 0.283 303 I C -1.892 174.129 176.117 -0.161 0.000 1.058 303 I CA -2.336 58.767 61.300 -0.328 0.000 1.202 303 I CB 1.641 39.432 38.000 -0.349 0.000 1.386 303 I HN -0.116 nan 8.210 nan 0.000 0.475 304 P HA -0.269 nan 4.420 nan 0.000 0.220 304 P C 1.563 178.843 177.300 -0.032 0.000 1.155 304 P CA 1.692 64.738 63.100 -0.090 0.000 0.880 304 P CB 0.121 31.748 31.700 -0.122 0.000 0.790 305 S N -1.989 113.694 115.700 -0.029 0.000 2.419 305 S HA -0.187 4.180 4.470 -0.170 0.000 0.233 305 S C 1.785 176.409 174.600 0.041 0.000 1.016 305 S CA 0.942 59.155 58.200 0.022 0.000 0.974 305 S CB -1.520 61.731 63.200 0.086 0.000 0.786 305 S HN 0.132 nan 8.310 nan 0.000 0.492 306 F N 3.724 123.618 119.950 -0.093 0.000 2.118 306 F HA -0.047 4.376 4.527 -0.173 0.000 0.293 306 F C 2.575 178.326 175.800 -0.083 0.000 1.102 306 F CA 1.367 59.315 58.000 -0.086 0.000 1.247 306 F CB -0.766 38.161 39.000 -0.121 0.000 1.017 306 F HN 0.277 nan 8.300 nan 0.000 0.475 307 S N 0.090 115.929 115.700 0.232 0.000 2.383 307 S HA -0.271 4.097 4.470 -0.170 0.000 0.229 307 S C 2.285 176.840 174.600 -0.074 0.000 1.030 307 S CA 1.359 59.623 58.200 0.107 0.000 1.002 307 S CB -1.573 61.681 63.200 0.090 0.000 0.829 307 S HN 0.616 nan 8.310 nan 0.000 0.467 308 S N 2.103 117.742 115.700 -0.101 0.000 2.392 308 S HA -0.085 4.282 4.470 -0.170 0.000 0.232 308 S C 0.879 175.312 174.600 -0.279 0.000 1.041 308 S CA 0.472 58.571 58.200 -0.169 0.000 1.026 308 S CB -1.155 61.965 63.200 -0.134 0.000 0.845 308 S HN 0.557 nan 8.310 nan 0.000 0.465 309 L N 1.554 122.614 121.223 -0.272 0.000 2.506 309 L HA 0.171 4.409 4.340 -0.170 0.000 0.281 309 L C -0.016 176.701 176.870 -0.255 0.000 1.228 309 L CA -0.466 54.203 54.840 -0.285 0.000 0.850 309 L CB 0.100 41.956 42.059 -0.339 0.000 1.110 309 L HN 0.256 nan 8.230 nan 0.000 0.496 310 F N 3.162 123.044 119.950 -0.112 0.000 2.529 310 F HA -0.054 4.372 4.527 -0.169 0.000 0.365 310 F C 1.036 176.784 175.800 -0.087 0.000 1.102 310 F CA -0.003 57.950 58.000 -0.078 0.000 1.271 310 F CB 0.411 39.377 39.000 -0.057 0.000 1.120 310 F HN 0.403 nan 8.300 nan 0.000 0.579 311 L N 3.807 125.118 121.223 0.147 0.000 2.085 311 L HA -0.358 3.880 4.340 -0.170 0.000 0.218 311 L C 2.137 179.041 176.870 0.057 0.000 1.080 311 L CA 2.584 57.469 54.840 0.075 0.000 0.776 311 L CB -0.917 41.191 42.059 0.082 0.000 0.891 311 L HN 0.828 nan 8.230 nan 0.000 0.437 312 N N -2.373 116.369 118.700 0.069 0.000 2.104 312 N HA -0.231 4.407 4.740 -0.170 0.000 0.190 312 N C 1.364 176.891 175.510 0.028 0.000 1.024 312 N CA 1.481 54.554 53.050 0.038 0.000 0.853 312 N CB -0.449 38.047 38.487 0.014 0.000 1.008 312 N HN 0.323 nan 8.380 nan 0.000 0.424 313 D N 0.180 120.590 120.400 0.016 0.000 2.234 313 D HA -0.052 4.486 4.640 -0.170 0.000 0.205 313 D C 2.031 178.286 176.300 -0.077 0.000 0.962 313 D CA 0.547 54.535 54.000 -0.021 0.000 0.855 313 D CB -0.092 40.687 40.800 -0.035 0.000 0.951 313 D HN 0.462 nan 8.370 nan 0.000 0.500 314 Q N 0.166 119.892 119.800 -0.124 0.000 2.124 314 Q HA -0.094 4.144 4.340 -0.170 0.000 0.202 314 Q C 2.252 178.316 176.000 0.106 0.000 0.977 314 Q CA 0.888 56.603 55.803 -0.146 0.000 0.850 314 Q CB 0.083 28.790 28.738 -0.053 0.000 0.901 314 Q HN 0.179 nan 8.270 nan 0.000 0.429 315 V N 0.397 120.355 119.914 0.074 0.000 2.270 315 V HA -0.227 3.791 4.120 -0.170 0.000 0.245 315 V C 2.257 178.402 176.094 0.086 0.000 1.043 315 V CA 2.076 64.423 62.300 0.079 0.000 1.014 315 V CB -0.705 31.148 31.823 0.050 0.000 0.645 315 V HN 0.394 nan 8.190 nan 0.000 0.447 316 T N 0.314 114.925 114.554 0.094 0.000 2.737 316 T HA -0.186 4.061 4.350 -0.170 0.000 0.269 316 T C 1.830 176.659 174.700 0.215 0.000 1.040 316 T CA 1.478 63.678 62.100 0.166 0.000 1.142 316 T CB -0.299 68.657 68.868 0.148 0.000 0.861 316 T HN 0.123 nan 8.240 nan 0.000 0.456 317 L N 0.526 121.841 121.223 0.152 0.000 2.083 317 L HA 0.083 4.321 4.340 -0.170 0.000 0.209 317 L C 2.223 179.198 176.870 0.174 0.000 1.083 317 L CA 1.420 56.364 54.840 0.172 0.000 0.752 317 L CB -0.796 41.379 42.059 0.193 0.000 0.899 317 L HN 0.311 nan 8.230 nan 0.000 0.433 318 L N -1.163 120.154 121.223 0.157 0.000 2.240 318 L HA -0.145 4.092 4.340 -0.170 0.000 0.211 318 L C 2.502 179.377 176.870 0.008 0.000 1.106 318 L CA 0.677 55.569 54.840 0.087 0.000 0.793 318 L CB -0.430 41.682 42.059 0.088 0.000 0.927 318 L HN 0.293 nan 8.230 nan 0.000 0.446 319 K N 0.233 120.626 120.400 -0.011 0.000 2.057 319 K HA -0.181 4.037 4.320 -0.170 0.000 0.206 319 K C 1.716 178.135 176.600 -0.300 0.000 1.050 319 K CA 1.654 57.826 56.287 -0.192 0.000 0.935 319 K CB 0.012 32.346 32.500 -0.276 0.000 0.715 319 K HN 0.247 nan 8.250 nan 0.000 0.439 320 Y N -1.248 119.052 120.300 0.000 0.000 2.449 320 Y HA 0.191 4.638 4.550 -0.171 0.000 0.254 320 Y C 2.041 177.934 175.900 -0.012 0.000 1.140 320 Y CA 0.317 58.417 58.100 -0.000 0.000 1.272 320 Y CB 0.637 39.101 38.460 0.006 0.000 1.114 320 Y HN 0.148 nan 8.280 nan 0.000 0.525 321 G N -0.193 108.667 108.800 0.101 0.000 2.576 321 G HA2 -0.097 3.761 3.960 -0.170 0.000 0.210 321 G HA3 -0.097 3.761 3.960 -0.170 0.000 0.210 321 G C 1.686 176.552 174.900 -0.057 0.000 1.143 321 G CA 0.805 45.924 45.100 0.031 0.000 0.819 321 G HN 0.244 nan 8.290 nan 0.000 0.534 322 V N -0.260 119.600 119.914 -0.090 0.000 2.250 322 V HA -0.348 3.670 4.120 -0.170 0.000 0.253 322 V C 2.324 178.183 176.094 -0.391 0.000 1.065 322 V CA 2.676 64.849 62.300 -0.212 0.000 1.039 322 V CB -1.413 30.259 31.823 -0.253 0.000 0.647 322 V HN 0.391 nan 8.190 nan 0.000 0.446 323 H N 0.642 119.482 119.070 -0.383 0.000 2.387 323 H HA -0.036 4.417 4.556 -0.170 0.000 0.299 323 H C 2.436 177.269 175.328 -0.826 0.000 1.090 323 H CA 1.997 57.618 56.048 -0.711 0.000 1.332 323 H CB -0.183 29.231 29.762 -0.579 0.000 1.386 323 H HN 0.583 nan 8.280 nan 0.000 0.516 324 E N -0.003 120.008 120.200 -0.315 0.000 2.085 324 E HA -0.174 4.074 4.350 -0.170 0.000 0.194 324 E C 2.229 178.676 176.600 -0.254 0.000 0.994 324 E CA 0.918 57.175 56.400 -0.239 0.000 0.801 324 E CB -0.082 29.542 29.700 -0.128 0.000 0.743 324 E HN 0.524 nan 8.360 nan 0.000 0.453 325 A N 0.512 123.188 122.820 -0.239 0.000 2.119 325 A HA -0.011 4.207 4.320 -0.170 0.000 0.216 325 A C 1.996 179.449 177.584 -0.218 0.000 1.152 325 A CA 0.417 52.350 52.037 -0.172 0.000 0.708 325 A CB -0.188 18.748 19.000 -0.106 0.000 0.805 325 A HN 0.117 nan 8.150 nan 0.000 0.460 326 I N -1.508 118.834 120.570 -0.381 0.000 2.480 326 I HA -0.112 3.956 4.170 -0.170 0.000 0.251 326 I C 1.730 177.761 176.117 -0.143 0.000 1.124 326 I CA 0.829 61.914 61.300 -0.358 0.000 1.444 326 I CB -0.236 37.435 38.000 -0.548 0.000 1.098 326 I HN 0.249 nan 8.210 nan 0.000 0.428 327 F N 1.179 121.015 119.950 -0.190 0.000 2.325 327 F HA -0.033 4.392 4.527 -0.170 0.000 0.299 327 F C 2.593 178.348 175.800 -0.075 0.000 1.090 327 F CA 0.653 58.529 58.000 -0.207 0.000 1.392 327 F CB -1.419 37.353 39.000 -0.381 0.000 1.053 327 F HN -0.006 nan 8.300 nan 0.000 0.521 328 A N -0.206 122.693 122.820 0.133 0.000 1.897 328 A HA -0.144 4.073 4.320 -0.170 0.000 0.215 328 A C 2.230 180.008 177.584 0.323 0.000 1.181 328 A CA 1.315 53.510 52.037 0.263 0.000 0.620 328 A CB -0.712 18.469 19.000 0.301 0.000 0.821 328 A HN 0.302 nan 8.150 nan 0.000 0.443 329 M N -0.523 119.170 119.600 0.155 0.000 2.476 329 M HA 0.054 4.432 4.480 -0.170 0.000 0.262 329 M C 1.788 178.127 176.300 0.063 0.000 1.079 329 M CA 0.608 55.955 55.300 0.078 0.000 1.104 329 M CB -0.251 32.278 32.600 -0.117 0.000 1.409 329 M HN 0.364 nan 8.290 nan 0.000 0.467 330 L N -0.417 120.857 121.223 0.085 0.000 2.044 330 L HA -0.108 4.130 4.340 -0.170 0.000 0.205 330 L C 2.802 179.716 176.870 0.073 0.000 1.075 330 L CA 1.084 55.948 54.840 0.040 0.000 0.747 330 L CB -0.758 41.312 42.059 0.019 0.000 0.903 330 L HN 0.280 nan 8.230 nan 0.000 0.435 331 A N -0.733 122.193 122.820 0.176 0.000 1.986 331 A HA -0.293 3.925 4.320 -0.170 0.000 0.220 331 A C 2.509 180.190 177.584 0.161 0.000 1.171 331 A CA 2.156 54.322 52.037 0.215 0.000 0.640 331 A CB -0.755 18.498 19.000 0.422 0.000 0.811 331 A HN 0.433 nan 8.150 nan 0.000 0.451 332 S N -0.283 115.514 115.700 0.162 0.000 2.399 332 S HA -0.109 4.259 4.470 -0.170 0.000 0.231 332 S C 1.286 175.932 174.600 0.077 0.000 1.022 332 S CA 1.362 59.630 58.200 0.113 0.000 0.983 332 S CB -0.513 62.761 63.200 0.124 0.000 0.803 332 S HN 0.929 nan 8.310 nan 0.000 0.480 333 I N -0.762 119.845 120.570 0.061 0.000 3.654 333 I HA 0.615 4.683 4.170 -0.170 0.000 0.337 333 I C -0.104 176.042 176.117 0.048 0.000 1.568 333 I CA -0.545 60.783 61.300 0.047 0.000 1.115 333 I CB 0.903 38.913 38.000 0.017 0.000 1.300 333 I HN 0.070 nan 8.210 nan 0.000 0.471 334 V N 1.733 121.693 119.914 0.077 0.000 3.105 334 V HA 0.745 4.763 4.120 -0.170 0.000 0.311 334 V C -1.554 174.645 176.094 0.175 0.000 1.282 334 V CA -0.313 62.051 62.300 0.107 0.000 1.065 334 V CB 2.574 34.439 31.823 0.070 0.000 1.136 334 V HN 0.862 nan 8.190 nan 0.000 0.469 335 N N -0.748 118.096 118.700 0.241 0.000 4.107 335 N HA 0.190 4.827 4.740 -0.170 0.000 0.213 335 N C 0.063 175.718 175.510 0.241 0.000 1.216 335 N CA -0.181 53.002 53.050 0.221 0.000 0.925 335 N CB 0.563 39.178 38.487 0.214 0.000 1.541 335 N HN 0.535 nan 8.380 nan 0.000 0.524 336 K N -0.071 120.426 120.400 0.161 0.000 2.227 336 K HA -0.291 3.927 4.320 -0.170 0.000 0.208 336 K C -0.162 176.459 176.600 0.036 0.000 1.045 336 K CA 2.174 58.517 56.287 0.093 0.000 0.931 336 K CB -0.579 31.954 32.500 0.055 0.000 0.721 336 K HN 0.666 nan 8.250 nan 0.000 0.469 337 D N 0.611 121.087 120.400 0.127 0.000 2.201 337 D HA 0.119 4.657 4.640 -0.170 0.000 0.209 337 D C 1.269 177.685 176.300 0.194 0.000 0.961 337 D CA 1.525 55.617 54.000 0.153 0.000 0.861 337 D CB 0.202 41.133 40.800 0.218 0.000 0.997 337 D HN 0.496 nan 8.370 nan 0.000 0.486 338 G N -0.523 108.454 108.800 0.295 0.000 2.489 338 G HA2 0.517 4.375 3.960 -0.170 0.000 0.305 338 G HA3 0.517 4.375 3.960 -0.170 0.000 0.305 338 G C -1.876 172.842 174.900 -0.304 0.000 1.311 338 G CA -0.613 44.424 45.100 -0.106 0.000 0.813 338 G HN 0.185 nan 8.290 nan 0.000 0.480 339 L N -1.458 119.420 121.223 -0.575 0.000 2.354 339 L HA 0.876 5.114 4.340 -0.170 0.000 0.264 339 L C -0.973 175.607 176.870 -0.484 0.000 1.008 339 L CA -1.230 53.394 54.840 -0.360 0.000 0.819 339 L CB 1.959 43.931 42.059 -0.145 0.000 1.339 339 L HN 0.483 nan 8.230 nan 0.000 0.420 340 L N 3.279 124.388 121.223 -0.189 0.000 2.349 340 L HA 0.603 4.841 4.340 -0.170 0.000 0.275 340 L C -0.021 176.821 176.870 -0.047 0.000 1.115 340 L CA -0.630 54.176 54.840 -0.056 0.000 0.820 340 L CB 1.583 43.675 42.059 0.055 0.000 1.135 340 L HN 0.656 nan 8.230 nan 0.000 0.445 341 V N 0.362 120.269 119.914 -0.012 0.000 3.102 341 V HA 0.848 4.866 4.120 -0.170 0.000 0.312 341 V C 0.188 176.301 176.094 0.031 0.000 1.135 341 V CA -0.824 61.477 62.300 0.001 0.000 1.022 341 V CB 1.520 33.346 31.823 0.005 0.000 1.056 341 V HN 0.998 nan 8.190 nan 0.000 0.436 342 A N 2.355 125.192 122.820 0.028 0.000 2.018 342 A HA -0.194 4.024 4.320 -0.170 0.000 0.263 342 A C 0.972 178.582 177.584 0.044 0.000 1.361 342 A CA 1.168 53.228 52.037 0.038 0.000 0.737 342 A CB -2.142 16.890 19.000 0.053 0.000 1.189 342 A HN 2.150 nan 8.150 nan 0.000 0.304 343 N N -0.930 117.790 118.700 0.033 0.000 2.714 343 N HA -0.224 4.414 4.740 -0.170 0.000 0.252 343 N C 1.206 176.749 175.510 0.054 0.000 1.014 343 N CA 2.246 55.319 53.050 0.039 0.000 0.735 343 N CB -1.056 37.455 38.487 0.040 0.000 0.924 343 N HN 2.584 nan 8.380 nan 0.000 0.540 344 G N -1.023 107.810 108.800 0.055 0.000 2.180 344 G HA2 -0.377 3.481 3.960 -0.170 0.000 0.263 344 G HA3 -0.377 3.481 3.960 -0.170 0.000 0.263 344 G C 0.811 175.769 174.900 0.097 0.000 0.989 344 G CA 1.154 46.299 45.100 0.074 0.000 0.692 344 G HN 0.646 nan 8.290 nan 0.000 0.526 345 S N -0.821 114.936 115.700 0.095 0.000 2.461 345 S HA 0.418 4.786 4.470 -0.170 0.000 0.228 345 S C 1.444 176.133 174.600 0.148 0.000 1.005 345 S CA 1.683 59.950 58.200 0.112 0.000 0.942 345 S CB -0.073 63.184 63.200 0.096 0.000 0.776 345 S HN 1.585 nan 8.310 nan 0.000 0.514 346 G N -0.565 108.320 108.800 0.142 0.000 3.015 346 G HA2 0.617 4.475 3.960 -0.170 0.000 0.281 346 G HA3 0.617 4.475 3.960 -0.170 0.000 0.281 346 G C -1.860 173.158 174.900 0.196 0.000 1.386 346 G CA -0.730 44.463 45.100 0.155 0.000 0.959 346 G HN 0.225 nan 8.290 nan 0.000 0.522 347 F N 1.090 121.036 119.950 -0.008 0.000 3.034 347 F HA 0.465 4.890 4.527 -0.171 0.000 0.371 347 F C -0.409 175.408 175.800 0.028 0.000 1.233 347 F CA -0.633 57.378 58.000 0.019 0.000 1.134 347 F CB 1.437 40.448 39.000 0.017 0.000 1.495 347 F HN 0.320 nan 8.300 nan 0.000 0.563 348 V N 3.930 123.727 119.914 -0.196 0.000 2.614 348 V HA 0.241 4.259 4.120 -0.170 0.000 0.291 348 V C 0.560 176.611 176.094 -0.071 0.000 1.049 348 V CA 0.085 62.380 62.300 -0.009 0.000 1.038 348 V CB 1.456 33.316 31.823 0.061 0.000 0.980 348 V HN 0.770 nan 8.190 nan 0.000 0.481 349 T N 2.625 117.290 114.554 0.185 0.000 2.882 349 T HA 0.325 4.572 4.350 -0.170 0.000 0.287 349 T C 0.963 175.712 174.700 0.081 0.000 0.992 349 T CA -0.587 61.618 62.100 0.175 0.000 1.076 349 T CB 1.122 70.139 68.868 0.248 0.000 0.961 349 T HN 0.619 nan 8.240 nan 0.000 0.490 350 R N 0.808 121.248 120.500 -0.100 0.000 2.120 350 R HA -0.126 4.112 4.340 -0.170 0.000 0.234 350 R C 2.078 178.273 176.300 -0.174 0.000 1.123 350 R CA 1.660 57.519 56.100 -0.402 0.000 0.975 350 R CB -0.246 29.558 30.300 -0.826 0.000 0.866 350 R HN 0.877 nan 8.270 nan 0.000 0.446 351 E N 0.266 120.443 120.200 -0.038 0.000 2.012 351 E HA -0.240 4.008 4.350 -0.170 0.000 0.197 351 E C 1.556 178.228 176.600 0.118 0.000 1.007 351 E CA 1.750 58.172 56.400 0.038 0.000 0.816 351 E CB -0.560 29.190 29.700 0.084 0.000 0.762 351 E HN 0.337 nan 8.360 nan 0.000 0.451 352 F N 0.398 120.370 119.950 0.038 0.000 2.202 352 F HA -0.146 4.279 4.527 -0.170 0.000 0.301 352 F C 1.700 177.528 175.800 0.048 0.000 1.082 352 F CA 0.996 59.028 58.000 0.053 0.000 1.313 352 F CB -0.496 38.547 39.000 0.072 0.000 1.024 352 F HN 0.145 nan 8.300 nan 0.000 0.495 353 L N 0.666 121.774 121.223 -0.193 0.000 2.056 353 L HA -0.104 4.133 4.340 -0.170 0.000 0.207 353 L C 2.640 179.430 176.870 -0.132 0.000 1.078 353 L CA 1.554 56.236 54.840 -0.263 0.000 0.749 353 L CB -1.051 40.988 42.059 -0.033 0.000 0.901 353 L HN 0.101 nan 8.230 nan 0.000 0.433 354 R N -0.888 119.574 120.500 -0.063 0.000 2.075 354 R HA -0.105 4.133 4.340 -0.170 0.000 0.232 354 R C 2.322 178.618 176.300 -0.006 0.000 1.126 354 R CA 1.396 57.483 56.100 -0.022 0.000 0.963 354 R CB -0.481 29.806 30.300 -0.022 0.000 0.858 354 R HN 0.540 nan 8.270 nan 0.000 0.435 355 S N 1.137 116.843 115.700 0.009 0.000 2.440 355 S HA -0.117 4.250 4.470 -0.170 0.000 0.240 355 S C 1.088 175.711 174.600 0.038 0.000 1.014 355 S CA 0.629 58.857 58.200 0.046 0.000 0.980 355 S CB -0.680 62.590 63.200 0.117 0.000 0.775 355 S HN 0.145 nan 8.310 nan 0.000 0.499 356 L N 1.601 122.821 121.223 -0.005 0.000 2.461 356 L HA 0.247 4.485 4.340 -0.170 0.000 0.272 356 L C 0.998 177.913 176.870 0.076 0.000 1.197 356 L CA -0.693 54.158 54.840 0.018 0.000 0.836 356 L CB 0.047 42.085 42.059 -0.035 0.000 1.105 356 L HN 0.101 nan 8.230 nan 0.000 0.477 357 R N 1.458 122.029 120.500 0.118 0.000 2.587 357 R HA -0.154 4.084 4.340 -0.170 0.000 0.268 357 R C 1.047 177.391 176.300 0.073 0.000 0.978 357 R CA 0.082 56.249 56.100 0.110 0.000 1.097 357 R CB 0.106 30.504 30.300 0.163 0.000 0.917 357 R HN 0.366 nan 8.270 nan 0.000 0.414 358 K N 3.286 123.678 120.400 -0.013 0.000 2.089 358 K HA -0.143 4.075 4.320 -0.170 0.000 0.210 358 K C -1.024 175.474 176.600 -0.170 0.000 1.048 358 K CA 1.704 57.953 56.287 -0.064 0.000 0.926 358 K CB -0.559 31.899 32.500 -0.070 0.000 0.714 358 K HN 0.568 nan 8.250 nan 0.000 0.448 359 P HA -0.066 nan 4.420 nan 0.000 0.279 359 P C -0.326 176.291 177.300 -1.137 0.000 1.451 359 P CA 1.010 63.703 63.100 -0.678 0.000 0.783 359 P CB -0.062 31.159 31.700 -0.799 0.000 1.490 360 F N -1.442 118.422 119.950 -0.143 0.000 2.440 360 F HA -0.027 4.397 4.527 -0.171 0.000 0.341 360 F C 2.358 178.136 175.800 -0.037 0.000 0.812 360 F CA 0.638 58.566 58.000 -0.119 0.000 1.031 360 F CB -1.056 37.857 39.000 -0.146 0.000 0.993 360 F HN -0.160 nan 8.300 nan 0.000 0.667 361 S N -0.100 115.677 115.700 0.128 0.000 2.447 361 S HA -0.130 4.238 4.470 -0.170 0.000 0.233 361 S C 1.180 175.811 174.600 0.051 0.000 1.006 361 S CA 1.586 59.831 58.200 0.076 0.000 0.957 361 S CB -0.458 62.767 63.200 0.042 0.000 0.773 361 S HN 0.229 nan 8.310 nan 0.000 0.507 362 D N 2.147 122.554 120.400 0.010 0.000 2.310 362 D HA 0.013 4.551 4.640 -0.170 0.000 0.212 362 D C 1.810 178.117 176.300 0.012 0.000 0.965 362 D CA 1.169 55.162 54.000 -0.012 0.000 0.879 362 D CB -0.277 40.482 40.800 -0.069 0.000 0.921 362 D HN 0.792 nan 8.370 nan 0.000 0.510 363 I N -3.111 117.491 120.570 0.052 0.000 3.526 363 I HA 0.113 4.180 4.170 -0.170 0.000 0.294 363 I C 1.929 178.106 176.117 0.100 0.000 1.229 363 I CA 0.080 61.436 61.300 0.094 0.000 1.408 363 I CB -0.057 38.034 38.000 0.153 0.000 1.127 363 I HN -0.192 nan 8.210 nan 0.000 0.439 364 I N 1.798 122.435 120.570 0.112 0.000 2.202 364 I HA -0.198 3.869 4.170 -0.170 0.000 0.242 364 I C 2.644 178.861 176.117 0.168 0.000 1.091 364 I CA 1.570 62.936 61.300 0.111 0.000 1.368 364 I CB -0.367 37.733 38.000 0.166 0.000 1.058 364 I HN 0.267 nan 8.210 nan 0.000 0.410 365 E N 1.671 121.989 120.200 0.197 0.000 2.051 365 E HA -0.158 4.090 4.350 -0.170 0.000 0.192 365 E C -0.628 176.073 176.600 0.168 0.000 0.991 365 E CA 1.548 58.097 56.400 0.247 0.000 0.799 365 E CB -1.173 28.605 29.700 0.130 0.000 0.748 365 E HN 0.225 nan 8.360 nan 0.000 0.449 366 P HA -0.150 nan 4.420 nan 0.000 0.218 366 P C 0.560 177.851 177.300 -0.014 0.000 1.146 366 P CA 1.635 64.751 63.100 0.026 0.000 0.813 366 P CB 0.085 31.775 31.700 -0.015 0.000 0.778 367 K N -2.192 118.140 120.400 -0.113 0.000 2.186 367 K HA 0.051 4.269 4.320 -0.170 0.000 0.202 367 K C 1.616 178.172 176.600 -0.073 0.000 1.052 367 K CA 0.989 57.132 56.287 -0.240 0.000 0.965 367 K CB -0.915 31.282 32.500 -0.505 0.000 0.746 367 K HN 0.103 nan 8.250 nan 0.000 0.457 368 F N 1.610 121.571 119.950 0.018 0.000 2.163 368 F HA -0.073 4.352 4.527 -0.170 0.000 0.297 368 F C 1.899 177.739 175.800 0.067 0.000 1.094 368 F CA 1.264 59.290 58.000 0.044 0.000 1.290 368 F CB -0.233 38.780 39.000 0.021 0.000 1.017 368 F HN 0.074 nan 8.300 nan 0.000 0.483 369 E N -0.558 119.799 120.200 0.261 0.000 2.085 369 E HA -0.273 3.975 4.350 -0.170 0.000 0.194 369 E C 2.053 178.748 176.600 0.159 0.000 0.994 369 E CA 1.678 58.182 56.400 0.173 0.000 0.801 369 E CB -0.494 29.288 29.700 0.136 0.000 0.743 369 E HN 0.435 nan 8.360 nan 0.000 0.453 370 F N 1.462 121.438 119.950 0.043 0.000 2.113 370 F HA -0.136 4.288 4.527 -0.171 0.000 0.297 370 F C 2.248 178.103 175.800 0.091 0.000 1.103 370 F CA 1.294 59.313 58.000 0.032 0.000 1.248 370 F CB -0.378 38.596 39.000 -0.044 0.000 0.999 370 F HN -0.036 nan 8.300 nan 0.000 0.475 371 A N 0.711 123.644 122.820 0.188 0.000 1.881 371 A HA -0.301 3.917 4.320 -0.170 0.000 0.219 371 A C 2.355 179.975 177.584 0.059 0.000 1.215 371 A CA 3.462 55.587 52.037 0.147 0.000 0.648 371 A CB -1.832 17.258 19.000 0.149 0.000 0.832 371 A HN 0.606 nan 8.150 nan 0.000 0.455 372 V N -2.179 117.779 119.914 0.073 0.000 2.358 372 V HA -0.069 3.949 4.120 -0.170 0.000 0.246 372 V C 1.582 177.664 176.094 -0.020 0.000 1.047 372 V CA 2.210 64.535 62.300 0.042 0.000 1.035 372 V CB -0.835 31.030 31.823 0.069 0.000 0.658 372 V HN 0.454 nan 8.190 nan 0.000 0.452 373 K N -0.459 119.913 120.400 -0.048 0.000 3.000 373 K HA 0.144 4.362 4.320 -0.170 0.000 0.265 373 K C 0.171 176.675 176.600 -0.160 0.000 1.260 373 K CA 0.205 56.445 56.287 -0.079 0.000 1.209 373 K CB -0.291 32.180 32.500 -0.049 0.000 1.484 373 K HN 0.643 nan 8.250 nan 0.000 0.283 374 F N -0.658 119.090 119.950 -0.335 0.000 2.405 374 F HA 0.082 4.506 4.527 -0.172 0.000 0.432 374 F C 0.304 175.968 175.800 -0.227 0.000 0.846 374 F CA -0.173 57.590 58.000 -0.395 0.000 0.820 374 F CB 0.011 38.573 39.000 -0.730 0.000 1.191 374 F HN 0.140 nan 8.300 nan 0.000 0.569 375 N N 1.423 119.980 118.700 -0.239 0.000 2.467 375 N HA 0.216 4.853 4.740 -0.170 0.000 0.184 375 N C 1.707 177.096 175.510 -0.201 0.000 1.106 375 N CA 0.957 53.855 53.050 -0.253 0.000 0.892 375 N CB -0.026 38.406 38.487 -0.093 0.000 0.969 375 N HN 0.429 nan 8.380 nan 0.000 0.454 376 A N 0.163 122.882 122.820 -0.170 0.000 2.168 376 A HA 0.046 4.264 4.320 -0.170 0.000 0.215 376 A C 1.887 179.386 177.584 -0.142 0.000 1.152 376 A CA 0.543 52.510 52.037 -0.118 0.000 0.716 376 A CB -0.334 18.617 19.000 -0.081 0.000 0.794 376 A HN 0.228 nan 8.150 nan 0.000 0.465 377 L N -1.212 119.869 121.223 -0.237 0.000 2.509 377 L HA 0.078 4.316 4.340 -0.170 0.000 0.222 377 L C 0.084 176.826 176.870 -0.214 0.000 1.123 377 L CA 0.145 54.838 54.840 -0.246 0.000 0.856 377 L CB -0.524 41.316 42.059 -0.365 0.000 0.985 377 L HN 0.415 nan 8.230 nan 0.000 0.456 378 E N 0.954 121.034 120.200 -0.200 0.000 2.228 378 E HA -0.215 4.033 4.350 -0.170 0.000 0.213 378 E C -0.167 176.404 176.600 -0.048 0.000 1.282 378 E CA 0.014 56.349 56.400 -0.108 0.000 0.707 378 E CB -1.745 27.933 29.700 -0.035 0.000 1.150 378 E HN 0.440 nan 8.360 nan 0.000 0.362 379 L N 0.616 121.739 121.223 -0.167 0.000 2.470 379 L HA 0.325 4.563 4.340 -0.170 0.000 0.243 379 L C 0.825 177.696 176.870 0.001 0.000 1.227 379 L CA 0.207 54.994 54.840 -0.089 0.000 0.824 379 L CB 0.279 42.197 42.059 -0.236 0.000 1.175 379 L HN 0.252 nan 8.230 nan 0.000 0.503 380 D N -3.259 117.170 120.400 0.048 0.000 2.581 380 D HA 0.157 4.695 4.640 -0.170 0.000 0.232 380 D C 0.084 176.408 176.300 0.039 0.000 1.143 380 D CA -0.617 53.414 54.000 0.052 0.000 0.881 380 D CB 1.147 41.978 40.800 0.051 0.000 1.500 380 D HN 0.375 nan 8.370 nan 0.000 0.458 381 D N 0.367 120.837 120.400 0.117 0.000 2.248 381 D HA -0.309 4.229 4.640 -0.170 0.000 0.191 381 D C 1.923 178.174 176.300 -0.082 0.000 1.013 381 D CA 2.396 56.510 54.000 0.190 0.000 0.883 381 D CB -0.356 40.734 40.800 0.483 0.000 0.915 381 D HN 0.541 nan 8.370 nan 0.000 0.448 382 S N 0.628 116.125 115.700 -0.337 0.000 2.382 382 S HA -0.188 4.180 4.470 -0.170 0.000 0.228 382 S C 1.532 175.904 174.600 -0.380 0.000 1.027 382 S CA 1.511 59.196 58.200 -0.858 0.000 0.991 382 S CB -0.246 62.492 63.200 -0.769 0.000 0.823 382 S HN 0.124 nan 8.310 nan 0.000 0.469 383 D N 2.095 122.429 120.400 -0.110 0.000 2.103 383 D HA 0.061 4.599 4.640 -0.170 0.000 0.199 383 D C 2.014 178.311 176.300 -0.006 0.000 0.978 383 D CA 1.110 55.121 54.000 0.018 0.000 0.829 383 D CB -0.457 40.360 40.800 0.027 0.000 0.981 383 D HN 0.324 nan 8.370 nan 0.000 0.464 384 L N 0.810 121.982 121.223 -0.085 0.000 2.013 384 L HA -0.234 4.004 4.340 -0.170 0.000 0.212 384 L C 2.544 179.276 176.870 -0.230 0.000 1.073 384 L CA 1.261 56.067 54.840 -0.055 0.000 0.753 384 L CB -0.729 41.287 42.059 -0.071 0.000 0.890 384 L HN 0.047 nan 8.230 nan 0.000 0.432 385 A N 0.222 122.637 122.820 -0.676 0.000 1.927 385 A HA -0.227 3.991 4.320 -0.170 0.000 0.220 385 A C 2.226 179.874 177.584 0.106 0.000 1.185 385 A CA 1.871 53.648 52.037 -0.433 0.000 0.639 385 A CB -0.785 18.096 19.000 -0.198 0.000 0.820 385 A HN 0.429 nan 8.150 nan 0.000 0.451 386 L N -2.522 118.746 121.223 0.076 0.000 2.418 386 L HA -0.001 4.237 4.340 -0.170 0.000 0.218 386 L C 2.298 179.336 176.870 0.280 0.000 1.125 386 L CA 0.458 55.413 54.840 0.192 0.000 0.835 386 L CB -0.260 41.893 42.059 0.157 0.000 0.953 386 L HN 0.491 nan 8.230 nan 0.000 0.454 387 F N 0.671 120.689 119.950 0.113 0.000 2.147 387 F HA -0.092 4.331 4.527 -0.173 0.000 0.291 387 F C 2.289 178.193 175.800 0.173 0.000 1.093 387 F CA 1.075 59.163 58.000 0.147 0.000 1.263 387 F CB 0.019 39.113 39.000 0.157 0.000 1.036 387 F HN -0.144 nan 8.300 nan 0.000 0.481 388 I N 0.738 121.425 120.570 0.195 0.000 2.335 388 I HA -0.250 3.818 4.170 -0.170 0.000 0.251 388 I C 2.603 178.858 176.117 0.230 0.000 1.129 388 I CA 1.429 62.838 61.300 0.182 0.000 1.402 388 I CB -2.108 36.101 38.000 0.348 0.000 1.069 388 I HN 0.214 nan 8.210 nan 0.000 0.424 389 A N 0.742 123.732 122.820 0.284 0.000 1.929 389 A HA 0.004 4.222 4.320 -0.170 0.000 0.216 389 A C 2.517 180.155 177.584 0.089 0.000 1.176 389 A CA 1.476 53.608 52.037 0.159 0.000 0.628 389 A CB -0.603 18.488 19.000 0.153 0.000 0.816 389 A HN 0.382 nan 8.150 nan 0.000 0.444 390 A N -0.382 122.478 122.820 0.067 0.000 2.067 390 A HA 0.054 4.272 4.320 -0.170 0.000 0.219 390 A C 1.976 179.526 177.584 -0.057 0.000 1.158 390 A CA 1.297 53.350 52.037 0.027 0.000 0.661 390 A CB -0.502 18.524 19.000 0.044 0.000 0.801 390 A HN 0.519 nan 8.150 nan 0.000 0.452 391 I N -0.553 119.940 120.570 -0.128 0.000 2.494 391 I HA -0.094 3.974 4.170 -0.170 0.000 0.250 391 I C 1.984 178.083 176.117 -0.029 0.000 1.112 391 I CA 0.282 61.498 61.300 -0.140 0.000 1.438 391 I CB -0.204 37.653 38.000 -0.239 0.000 1.111 391 I HN 0.165 nan 8.210 nan 0.000 0.431 392 I N 1.325 121.907 120.570 0.019 0.000 2.113 392 I HA -0.192 3.876 4.170 -0.170 0.000 0.238 392 I C 1.368 177.554 176.117 0.115 0.000 1.070 392 I CA 1.546 62.888 61.300 0.071 0.000 1.332 392 I CB -0.944 37.085 38.000 0.049 0.000 1.044 392 I HN 0.121 nan 8.210 nan 0.000 0.402 393 L N 1.567 122.859 121.223 0.115 0.000 2.375 393 L HA 0.116 4.354 4.340 -0.170 0.000 0.276 393 L C -0.214 176.697 176.870 0.068 0.000 1.162 393 L CA -0.025 54.889 54.840 0.123 0.000 0.991 393 L CB 0.378 42.524 42.059 0.145 0.000 1.315 393 L HN 0.249 nan 8.230 nan 0.000 0.431 394 C N 1.970 121.301 119.300 0.051 0.000 2.455 394 C HA 0.490 4.848 4.460 -0.170 0.000 0.321 394 C C 1.606 176.603 174.990 0.011 0.000 1.102 394 C CA -0.732 58.300 59.018 0.023 0.000 1.413 394 C CB 0.170 27.916 27.740 0.010 0.000 1.952 394 C HN 0.920 nan 8.230 nan 0.000 0.428 395 G N 2.970 111.773 108.800 0.006 0.000 2.807 395 G HA2 -0.027 3.831 3.960 -0.170 0.000 0.207 395 G HA3 -0.027 3.831 3.960 -0.170 0.000 0.207 395 G C 0.645 175.529 174.900 -0.026 0.000 1.151 395 G CA 0.464 45.559 45.100 -0.008 0.000 0.800 395 G HN 0.891 nan 8.290 nan 0.000 0.523 396 D N 0.351 120.732 120.400 -0.033 0.000 2.358 396 D HA 0.058 4.596 4.640 -0.170 0.000 0.224 396 D C 0.614 176.853 176.300 -0.101 0.000 1.123 396 D CA -0.054 53.914 54.000 -0.053 0.000 0.833 396 D CB 0.568 41.345 40.800 -0.039 0.000 0.946 396 D HN 0.077 nan 8.370 nan 0.000 0.505 397 R N 1.598 122.030 120.500 -0.113 0.000 2.390 397 R HA 0.333 4.571 4.340 -0.170 0.000 0.291 397 R C -2.410 173.734 176.300 -0.261 0.000 1.070 397 R CA -2.051 53.909 56.100 -0.232 0.000 1.014 397 R CB -0.266 29.959 30.300 -0.124 0.000 1.007 397 R HN -0.083 nan 8.270 nan 0.000 0.466 398 P HA 0.096 nan 4.420 nan 0.000 0.267 398 P C 0.489 177.702 177.300 -0.145 0.000 1.209 398 P CA 0.559 63.490 63.100 -0.281 0.000 0.763 398 P CB 0.616 32.102 31.700 -0.356 0.000 0.816 399 G N 2.529 111.289 108.800 -0.066 0.000 2.136 399 G HA2 -0.245 3.613 3.960 -0.170 0.000 0.242 399 G HA3 -0.245 3.613 3.960 -0.170 0.000 0.242 399 G C -0.053 174.844 174.900 -0.004 0.000 0.989 399 G CA -0.595 44.497 45.100 -0.014 0.000 0.682 399 G HN 0.490 nan 8.290 nan 0.000 0.522 400 L N 0.710 121.921 121.223 -0.021 0.000 2.418 400 L HA 0.305 4.543 4.340 -0.170 0.000 0.274 400 L C 2.112 178.975 176.870 -0.011 0.000 1.135 400 L CA -0.047 54.786 54.840 -0.011 0.000 0.870 400 L CB 0.926 42.972 42.059 -0.021 0.000 1.154 400 L HN 0.426 nan 8.230 nan 0.000 0.462 401 M N 3.499 123.095 119.600 -0.005 0.000 2.117 401 M HA -0.135 4.243 4.480 -0.170 0.000 0.262 401 M C 0.607 176.905 176.300 -0.002 0.000 1.065 401 M CA 1.703 56.997 55.300 -0.009 0.000 1.114 401 M CB 0.126 32.718 32.600 -0.013 0.000 1.361 401 M HN 0.569 nan 8.290 nan 0.000 0.408 402 N N 0.794 119.497 118.700 0.005 0.000 2.904 402 N HA 0.189 4.827 4.740 -0.170 0.000 0.257 402 N C 0.335 175.842 175.510 -0.006 0.000 1.363 402 N CA -0.133 52.921 53.050 0.007 0.000 0.856 402 N CB 0.625 39.130 38.487 0.029 0.000 1.166 402 N HN 0.063 nan 8.380 nan 0.000 0.499 403 V N 3.003 122.911 119.914 -0.009 0.000 2.252 403 V HA -0.148 3.870 4.120 -0.170 0.000 0.249 403 V C -0.689 175.399 176.094 -0.010 0.000 1.056 403 V CA 1.792 64.085 62.300 -0.013 0.000 1.022 403 V CB -1.187 30.626 31.823 -0.015 0.000 0.641 403 V HN 0.445 nan 8.190 nan 0.000 0.445 404 P HA -0.151 nan 4.420 nan 0.000 0.216 404 P C 1.800 179.096 177.300 -0.007 0.000 1.153 404 P CA 1.177 64.274 63.100 -0.006 0.000 0.858 404 P CB -0.137 31.561 31.700 -0.004 0.000 0.789 405 R N -0.308 120.187 120.500 -0.008 0.000 2.193 405 R HA -0.043 4.194 4.340 -0.170 0.000 0.229 405 R C 1.797 178.087 176.300 -0.016 0.000 1.110 405 R CA 0.947 57.039 56.100 -0.014 0.000 0.988 405 R CB -1.200 29.089 30.300 -0.019 0.000 0.871 405 R HN 0.165 nan 8.270 nan 0.000 0.458 406 V N -0.289 119.616 119.914 -0.015 0.000 2.374 406 V HA -0.059 3.959 4.120 -0.170 0.000 0.241 406 V C 1.969 178.067 176.094 0.008 0.000 1.034 406 V CA 0.992 63.288 62.300 -0.008 0.000 1.037 406 V CB -0.399 31.416 31.823 -0.013 0.000 0.682 406 V HN 0.233 nan 8.190 nan 0.000 0.463 407 E N 0.373 120.575 120.200 0.003 0.000 2.273 407 E HA -0.229 4.018 4.350 -0.170 0.000 0.198 407 E C 2.166 178.770 176.600 0.007 0.000 1.002 407 E CA 1.224 57.628 56.400 0.007 0.000 0.828 407 E CB -0.147 29.554 29.700 0.001 0.000 0.747 407 E HN 0.613 nan 8.360 nan 0.000 0.491 408 A N 0.751 123.572 122.820 0.002 0.000 1.874 408 A HA -0.085 4.133 4.320 -0.170 0.000 0.214 408 A C 2.072 179.654 177.584 -0.002 0.000 1.189 408 A CA 0.622 52.657 52.037 -0.004 0.000 0.615 408 A CB -0.290 18.705 19.000 -0.008 0.000 0.830 408 A HN 0.116 nan 8.150 nan 0.000 0.443 409 I N -0.137 120.444 120.570 0.018 0.000 2.252 409 I HA -0.305 3.763 4.170 -0.170 0.000 0.245 409 I C 2.804 178.957 176.117 0.060 0.000 1.102 409 I CA 1.835 63.166 61.300 0.052 0.000 1.385 409 I CB -0.490 37.561 38.000 0.086 0.000 1.064 409 I HN 0.591 nan 8.210 nan 0.000 0.414 410 Q N 1.494 121.327 119.800 0.056 0.000 2.112 410 Q HA -0.321 3.917 4.340 -0.170 0.000 0.206 410 Q C 1.758 177.789 176.000 0.052 0.000 0.987 410 Q CA 2.575 58.416 55.803 0.064 0.000 0.858 410 Q CB -0.228 28.540 28.738 0.049 0.000 0.905 410 Q HN 0.484 nan 8.270 nan 0.000 0.420 411 D N -0.893 119.521 120.400 0.024 0.000 2.117 411 D HA -0.141 4.397 4.640 -0.170 0.000 0.197 411 D C 1.620 177.899 176.300 -0.034 0.000 0.987 411 D CA 1.947 55.954 54.000 0.011 0.000 0.829 411 D CB -0.171 40.627 40.800 -0.004 0.000 0.961 411 D HN 0.335 nan 8.370 nan 0.000 0.460 412 T N -0.027 114.469 114.554 -0.096 0.000 2.674 412 T HA -0.118 4.130 4.350 -0.170 0.000 0.265 412 T C 2.046 176.580 174.700 -0.276 0.000 1.039 412 T CA 1.145 63.092 62.100 -0.254 0.000 1.150 412 T CB -0.310 68.324 68.868 -0.389 0.000 0.864 412 T HN 0.192 nan 8.240 nan 0.000 0.427 413 I N 0.759 121.265 120.570 -0.108 0.000 2.163 413 I HA -0.177 3.891 4.170 -0.170 0.000 0.243 413 I C 2.320 178.514 176.117 0.128 0.000 1.085 413 I CA 1.312 62.675 61.300 0.105 0.000 1.347 413 I CB -0.436 37.711 38.000 0.246 0.000 1.044 413 I HN 0.218 nan 8.210 nan 0.000 0.408 414 L N 0.053 121.356 121.223 0.133 0.000 2.046 414 L HA -0.197 4.040 4.340 -0.170 0.000 0.208 414 L C 2.802 179.744 176.870 0.120 0.000 1.077 414 L CA 1.412 56.396 54.840 0.240 0.000 0.747 414 L CB -0.566 41.661 42.059 0.280 0.000 0.896 414 L HN 0.192 nan 8.230 nan 0.000 0.432 415 R N -0.147 120.356 120.500 0.004 0.000 2.081 415 R HA -0.130 4.108 4.340 -0.170 0.000 0.235 415 R C 2.460 178.734 176.300 -0.043 0.000 1.131 415 R CA 1.322 57.371 56.100 -0.085 0.000 0.960 415 R CB -0.498 29.746 30.300 -0.093 0.000 0.856 415 R HN 0.344 nan 8.270 nan 0.000 0.436 416 A N 1.501 124.313 122.820 -0.014 0.000 1.883 416 A HA -0.192 4.026 4.320 -0.170 0.000 0.217 416 A C 2.093 179.790 177.584 0.188 0.000 1.186 416 A CA 1.293 53.384 52.037 0.091 0.000 0.624 416 A CB -0.612 18.421 19.000 0.056 0.000 0.822 416 A HN 0.259 nan 8.150 nan 0.000 0.444 417 L N 0.227 121.553 121.223 0.172 0.000 1.990 417 L HA -0.221 4.017 4.340 -0.170 0.000 0.213 417 L C 2.256 179.206 176.870 0.134 0.000 1.072 417 L CA 2.923 57.896 54.840 0.221 0.000 0.755 417 L CB -1.012 41.245 42.059 0.328 0.000 0.889 417 L HN 0.632 nan 8.230 nan 0.000 0.432 418 E N -1.110 119.028 120.200 -0.104 0.000 2.021 418 E HA -0.342 3.906 4.350 -0.170 0.000 0.200 418 E C 2.229 178.764 176.600 -0.108 0.000 1.015 418 E CA 2.000 58.183 56.400 -0.362 0.000 0.824 418 E CB -0.545 28.625 29.700 -0.883 0.000 0.762 418 E HN 0.509 nan 8.360 nan 0.000 0.454 419 F N 1.079 120.955 119.950 -0.124 0.000 2.115 419 F HA -0.269 4.260 4.527 0.003 0.000 0.300 419 F C 2.245 178.053 175.800 0.013 0.000 1.092 419 F CA 2.415 60.385 58.000 -0.051 0.000 1.245 419 F CB -0.801 38.183 39.000 -0.027 0.000 0.995 419 F HN 0.227 nan 8.300 nan 0.000 0.481 420 H N -0.062 118.810 119.070 -0.331 0.000 2.457 420 H HA 0.004 4.453 4.556 -0.178 0.000 0.294 420 H C 1.925 177.124 175.328 -0.215 0.000 1.064 420 H CA 1.880 57.708 56.048 -0.366 0.000 1.330 420 H CB -0.219 29.479 29.762 -0.108 0.000 1.395 420 H HN 0.407 nan 8.280 nan 0.000 0.541 421 L N -0.342 120.771 121.223 -0.184 0.000 2.240 421 L HA -0.072 4.166 4.340 -0.170 0.000 0.211 421 L C 2.174 178.976 176.870 -0.113 0.000 1.106 421 L CA 0.707 55.478 54.840 -0.115 0.000 0.793 421 L CB -0.229 41.825 42.059 -0.010 0.000 0.927 421 L HN 0.403 nan 8.230 nan 0.000 0.446 422 Q N 0.108 119.806 119.800 -0.170 0.000 2.083 422 Q HA -0.096 4.142 4.340 -0.170 0.000 0.198 422 Q C 2.486 178.383 176.000 -0.172 0.000 0.969 422 Q CA 1.438 57.167 55.803 -0.123 0.000 0.838 422 Q CB -0.183 28.497 28.738 -0.096 0.000 0.900 422 Q HN 0.506 nan 8.270 nan 0.000 0.436 423 A N 1.599 124.227 122.820 -0.320 0.000 1.873 423 A HA -0.190 4.027 4.320 -0.170 0.000 0.215 423 A C 1.894 179.303 177.584 -0.292 0.000 1.186 423 A CA 1.742 53.592 52.037 -0.313 0.000 0.616 423 A CB -0.559 18.167 19.000 -0.457 0.000 0.823 423 A HN 0.283 nan 8.150 nan 0.000 0.442 424 N N -0.890 117.569 118.700 -0.402 0.000 2.457 424 N HA -0.063 4.575 4.740 -0.170 0.000 0.180 424 N C 0.110 175.388 175.510 -0.386 0.000 1.050 424 N CA 0.714 53.532 53.050 -0.387 0.000 0.906 424 N CB -0.093 38.070 38.487 -0.541 0.000 0.968 424 N HN 0.603 nan 8.380 nan 0.000 0.445 425 H N -1.415 117.538 119.070 -0.195 0.000 2.712 425 H HA 0.195 4.647 4.556 -0.173 0.000 0.226 425 H C -1.925 173.350 175.328 -0.088 0.000 1.422 425 H CA -1.162 54.814 56.048 -0.120 0.000 1.270 425 H CB 1.497 31.198 29.762 -0.101 0.000 1.891 425 H HN 0.152 nan 8.280 nan 0.000 0.518 426 P HA -0.219 nan 4.420 nan 0.000 0.216 426 P C 0.736 178.042 177.300 0.010 0.000 1.167 426 P CA 1.726 64.813 63.100 -0.020 0.000 0.914 426 P CB 0.322 31.997 31.700 -0.041 0.000 0.793 427 D N -1.053 119.352 120.400 0.008 0.000 2.347 427 D HA 0.086 4.624 4.640 -0.170 0.000 0.215 427 D C 0.658 176.981 176.300 0.038 0.000 0.976 427 D CA 0.295 54.306 54.000 0.018 0.000 0.884 427 D CB -0.577 40.224 40.800 0.002 0.000 0.915 427 D HN 0.119 nan 8.370 nan 0.000 0.526 428 A N 1.632 124.489 122.820 0.062 0.000 2.618 428 A HA -0.026 4.192 4.320 -0.170 0.000 0.293 428 A C 0.282 177.918 177.584 0.086 0.000 1.413 428 A CA -0.101 51.978 52.037 0.071 0.000 1.074 428 A CB -0.163 18.888 19.000 0.084 0.000 1.087 428 A HN 0.006 nan 8.150 nan 0.000 0.553 429 Q N 1.633 121.484 119.800 0.085 0.000 2.262 429 Q HA 0.073 4.311 4.340 -0.170 0.000 0.272 429 Q C -0.409 175.758 176.000 0.279 0.000 1.076 429 Q CA 0.480 56.371 55.803 0.146 0.000 0.905 429 Q CB -0.291 28.466 28.738 0.032 0.000 1.182 429 Q HN 0.740 nan 8.270 nan 0.000 0.390 430 Y N 0.066 120.380 120.300 0.024 0.000 4.032 430 Y HA -0.328 4.121 4.550 -0.168 0.000 0.230 430 Y C 0.988 176.903 175.900 0.025 0.000 1.202 430 Y CA -0.349 57.770 58.100 0.032 0.000 1.878 430 Y CB -1.163 37.309 38.460 0.019 0.000 1.586 430 Y HN 0.532 nan 8.280 nan 0.000 0.673 431 L N 0.095 121.393 121.223 0.125 0.000 1.948 431 L HA -0.177 4.061 4.340 -0.170 0.000 0.212 431 L C 2.227 179.130 176.870 0.056 0.000 1.074 431 L CA 2.571 57.438 54.840 0.044 0.000 0.753 431 L CB -1.105 40.935 42.059 -0.031 0.000 0.888 431 L HN 0.389 nan 8.230 nan 0.000 0.432 432 F N 1.788 121.715 119.950 -0.037 0.000 2.147 432 F HA -0.174 4.259 4.527 -0.156 0.000 0.301 432 F C -0.629 175.176 175.800 0.009 0.000 1.084 432 F CA 1.956 59.951 58.000 -0.008 0.000 1.268 432 F CB -1.536 37.461 39.000 -0.004 0.000 1.009 432 F HN 0.252 nan 8.300 nan 0.000 0.486 433 P HA -0.120 nan 4.420 nan 0.000 0.224 433 P C 1.119 178.326 177.300 -0.155 0.000 1.157 433 P CA 1.406 64.365 63.100 -0.235 0.000 0.799 433 P CB -0.095 31.527 31.700 -0.130 0.000 0.809 434 K N 0.036 120.398 120.400 -0.065 0.000 2.026 434 K HA -0.045 4.173 4.320 -0.170 0.000 0.208 434 K C 2.336 178.930 176.600 -0.010 0.000 1.048 434 K CA 1.111 57.391 56.287 -0.011 0.000 0.929 434 K CB -0.619 31.889 32.500 0.013 0.000 0.713 434 K HN 0.136 nan 8.250 nan 0.000 0.439 435 L N 1.108 122.305 121.223 -0.043 0.000 2.042 435 L HA -0.221 4.017 4.340 -0.170 0.000 0.210 435 L C 2.308 179.273 176.870 0.157 0.000 1.076 435 L CA 1.210 56.079 54.840 0.048 0.000 0.749 435 L CB -0.623 41.453 42.059 0.028 0.000 0.893 435 L HN 0.221 nan 8.230 nan 0.000 0.432 436 L N -0.684 120.508 121.223 -0.052 0.000 2.187 436 L HA -0.229 4.009 4.340 -0.170 0.000 0.213 436 L C 2.619 179.503 176.870 0.023 0.000 1.100 436 L CA 0.891 55.700 54.840 -0.053 0.000 0.765 436 L CB -0.548 41.379 42.059 -0.219 0.000 0.904 436 L HN 0.318 nan 8.230 nan 0.000 0.437 437 Q N 0.579 120.395 119.800 0.027 0.000 2.083 437 Q HA -0.126 4.112 4.340 -0.170 0.000 0.198 437 Q C 2.139 178.210 176.000 0.118 0.000 0.969 437 Q CA 1.427 57.264 55.803 0.057 0.000 0.838 437 Q CB 0.050 28.816 28.738 0.046 0.000 0.900 437 Q HN 0.160 nan 8.270 nan 0.000 0.436 438 K N -0.151 120.354 120.400 0.175 0.000 2.147 438 K HA -0.057 4.161 4.320 -0.170 0.000 0.205 438 K C 2.032 178.804 176.600 0.287 0.000 1.049 438 K CA 1.151 57.594 56.287 0.260 0.000 0.936 438 K CB -0.253 32.421 32.500 0.290 0.000 0.722 438 K HN 0.389 nan 8.250 nan 0.000 0.446 439 M N 0.033 119.798 119.600 0.274 0.000 2.117 439 M HA -0.151 4.227 4.480 -0.170 0.000 0.262 439 M C 2.312 178.649 176.300 0.062 0.000 1.065 439 M CA 1.696 57.076 55.300 0.133 0.000 1.114 439 M CB -0.357 32.276 32.600 0.055 0.000 1.361 439 M HN 0.116 nan 8.290 nan 0.000 0.408 440 A N 0.287 123.149 122.820 0.069 0.000 1.898 440 A HA -0.164 4.054 4.320 -0.170 0.000 0.216 440 A C 1.643 179.260 177.584 0.055 0.000 1.181 440 A CA 1.811 53.876 52.037 0.047 0.000 0.620 440 A CB -0.644 18.381 19.000 0.042 0.000 0.819 440 A HN 0.389 nan 8.150 nan 0.000 0.442 441 D N 0.148 120.603 120.400 0.091 0.000 2.144 441 D HA -0.109 4.429 4.640 -0.170 0.000 0.199 441 D C 1.838 178.158 176.300 0.032 0.000 0.984 441 D CA 0.826 54.889 54.000 0.104 0.000 0.834 441 D CB -0.349 40.575 40.800 0.206 0.000 0.955 441 D HN 0.435 nan 8.370 nan 0.000 0.465 442 L N 0.217 121.437 121.223 -0.006 0.000 2.141 442 L HA -0.078 4.160 4.340 -0.170 0.000 0.209 442 L C 2.537 179.381 176.870 -0.043 0.000 1.094 442 L CA 0.709 55.469 54.840 -0.133 0.000 0.763 442 L CB -0.106 41.875 42.059 -0.130 0.000 0.908 442 L HN -0.040 nan 8.230 nan 0.000 0.437 443 R N -0.426 120.073 120.500 -0.002 0.000 2.153 443 R HA -0.174 4.064 4.340 -0.170 0.000 0.218 443 R C 2.229 178.555 176.300 0.042 0.000 1.072 443 R CA 0.886 57.001 56.100 0.025 0.000 0.990 443 R CB 0.129 30.443 30.300 0.023 0.000 0.889 443 R HN 0.214 nan 8.270 nan 0.000 0.452 444 Q N 0.753 120.573 119.800 0.033 0.000 2.049 444 Q HA -0.122 4.116 4.340 -0.170 0.000 0.198 444 Q C 1.884 177.911 176.000 0.044 0.000 0.971 444 Q CA 1.331 57.157 55.803 0.040 0.000 0.833 444 Q CB -0.357 28.405 28.738 0.041 0.000 0.896 444 Q HN 0.312 nan 8.270 nan 0.000 0.434 445 L N -0.521 120.713 121.223 0.019 0.000 1.989 445 L HA -0.129 4.109 4.340 -0.170 0.000 0.211 445 L C 2.160 179.118 176.870 0.147 0.000 1.071 445 L CA 1.649 56.496 54.840 0.012 0.000 0.749 445 L CB -0.783 41.191 42.059 -0.141 0.000 0.890 445 L HN 0.158 nan 8.230 nan 0.000 0.431 446 V N -0.974 119.077 119.914 0.228 0.000 2.343 446 V HA -0.312 3.705 4.120 -0.170 0.000 0.247 446 V C 2.482 178.717 176.094 0.234 0.000 1.051 446 V CA 2.196 64.692 62.300 0.326 0.000 1.036 446 V CB -1.105 30.832 31.823 0.190 0.000 0.654 446 V HN 0.541 nan 8.190 nan 0.000 0.451 447 T N -0.050 114.591 114.554 0.145 0.000 2.699 447 T HA -0.234 4.013 4.350 -0.170 0.000 0.268 447 T C 1.742 176.488 174.700 0.076 0.000 1.036 447 T CA 1.957 64.119 62.100 0.104 0.000 1.147 447 T CB -0.247 68.665 68.868 0.073 0.000 0.862 447 T HN 0.672 nan 8.240 nan 0.000 0.446 448 E N -0.498 119.749 120.200 0.079 0.000 2.230 448 E HA -0.069 4.178 4.350 -0.170 0.000 0.192 448 E C 2.019 178.639 176.600 0.034 0.000 0.987 448 E CA 0.582 57.006 56.400 0.040 0.000 0.841 448 E CB -0.140 29.581 29.700 0.034 0.000 0.783 448 E HN 0.586 nan 8.360 nan 0.000 0.481 449 H N 1.287 120.366 119.070 0.014 0.000 2.389 449 H HA -0.004 4.450 4.556 -0.170 0.000 0.299 449 H C 1.954 177.235 175.328 -0.079 0.000 1.081 449 H CA 1.750 57.808 56.048 0.017 0.000 1.345 449 H CB -0.018 29.851 29.762 0.178 0.000 1.393 449 H HN 0.146 nan 8.280 nan 0.000 0.520 450 A N 0.403 123.154 122.820 -0.116 0.000 1.858 450 A HA -0.217 4.001 4.320 -0.170 0.000 0.216 450 A C 2.311 179.698 177.584 -0.329 0.000 1.190 450 A CA 1.646 53.472 52.037 -0.351 0.000 0.617 450 A CB -0.788 18.190 19.000 -0.037 0.000 0.827 450 A HN 0.616 nan 8.150 nan 0.000 0.443 451 Q N -0.910 118.794 119.800 -0.161 0.000 2.047 451 Q HA -0.274 3.963 4.340 -0.170 0.000 0.211 451 Q C 2.271 178.164 176.000 -0.179 0.000 1.005 451 Q CA 2.502 58.227 55.803 -0.130 0.000 0.866 451 Q CB -0.344 28.350 28.738 -0.072 0.000 0.938 451 Q HN 0.741 nan 8.270 nan 0.000 0.414 452 M N -0.700 118.779 119.600 -0.201 0.000 2.065 452 M HA -0.234 4.144 4.480 -0.170 0.000 0.259 452 M C 2.263 178.408 176.300 -0.257 0.000 1.069 452 M CA 1.264 56.437 55.300 -0.212 0.000 1.110 452 M CB -0.340 32.140 32.600 -0.200 0.000 1.328 452 M HN 0.304 nan 8.290 nan 0.000 0.405 453 M N 0.240 119.613 119.600 -0.377 0.000 2.073 453 M HA -0.251 4.127 4.480 -0.170 0.000 0.258 453 M C 2.112 178.259 176.300 -0.255 0.000 1.070 453 M CA 2.021 57.109 55.300 -0.354 0.000 1.103 453 M CB -1.480 30.677 32.600 -0.738 0.000 1.321 453 M HN 0.373 nan 8.290 nan 0.000 0.405 454 Q N -0.649 118.978 119.800 -0.288 0.000 2.077 454 Q HA -0.211 4.027 4.340 -0.170 0.000 0.206 454 Q C 2.205 178.131 176.000 -0.123 0.000 0.989 454 Q CA 1.659 57.362 55.803 -0.167 0.000 0.853 454 Q CB -0.414 28.241 28.738 -0.138 0.000 0.907 454 Q HN 0.465 nan 8.270 nan 0.000 0.418 455 R N 0.596 121.010 120.500 -0.143 0.000 2.159 455 R HA -0.144 4.094 4.340 -0.170 0.000 0.237 455 R C 1.958 178.164 176.300 -0.155 0.000 1.131 455 R CA 1.083 57.102 56.100 -0.134 0.000 0.982 455 R CB -0.079 30.136 30.300 -0.142 0.000 0.868 455 R HN 0.304 nan 8.270 nan 0.000 0.453 456 I N 0.420 120.883 120.570 -0.178 0.000 2.339 456 I HA -0.202 3.866 4.170 -0.170 0.000 0.245 456 I C 2.555 178.607 176.117 -0.109 0.000 1.096 456 I CA 0.692 61.860 61.300 -0.221 0.000 1.408 456 I CB -0.371 37.458 38.000 -0.285 0.000 1.092 456 I HN 0.072 nan 8.210 nan 0.000 0.423 457 K N 1.800 122.178 120.400 -0.037 0.000 2.152 457 K HA -0.251 3.967 4.320 -0.170 0.000 0.206 457 K C 2.013 178.608 176.600 -0.009 0.000 1.048 457 K CA 1.676 57.975 56.287 0.021 0.000 0.933 457 K CB -0.024 32.496 32.500 0.034 0.000 0.721 457 K HN 0.041 nan 8.250 nan 0.000 0.447 458 K N 0.311 120.684 120.400 -0.044 0.000 2.228 458 K HA -0.041 4.176 4.320 -0.170 0.000 0.202 458 K C 1.862 178.430 176.600 -0.053 0.000 1.051 458 K CA 1.609 57.870 56.287 -0.044 0.000 0.960 458 K CB -0.076 32.391 32.500 -0.054 0.000 0.743 458 K HN 0.392 nan 8.250 nan 0.000 0.458 459 T N -1.917 112.588 114.554 -0.082 0.000 3.252 459 T HA 0.103 4.351 4.350 -0.170 0.000 0.233 459 T C 0.235 174.889 174.700 -0.077 0.000 0.975 459 T CA -0.330 61.716 62.100 -0.090 0.000 1.318 459 T CB -0.429 68.359 68.868 -0.134 0.000 1.014 459 T HN -0.049 nan 8.240 nan 0.000 0.418 460 E N 2.749 122.883 120.200 -0.109 0.000 1.954 460 E HA 0.115 4.363 4.350 -0.170 0.000 0.272 460 E C 0.692 177.297 176.600 0.009 0.000 1.170 460 E CA 0.031 56.396 56.400 -0.058 0.000 1.101 460 E CB -0.167 29.484 29.700 -0.080 0.000 1.076 460 E HN 0.508 nan 8.360 nan 0.000 0.449 461 T N 1.301 115.861 114.554 0.010 0.000 2.788 461 T HA -0.197 4.051 4.350 -0.170 0.000 0.268 461 T C 1.591 176.327 174.700 0.060 0.000 1.044 461 T CA 1.194 63.313 62.100 0.032 0.000 1.139 461 T CB 0.088 68.966 68.868 0.017 0.000 0.867 461 T HN 0.477 nan 8.240 nan 0.000 0.454 462 E N 0.908 121.142 120.200 0.055 0.000 2.160 462 E HA -0.114 4.134 4.350 -0.170 0.000 0.195 462 E C 0.004 176.680 176.600 0.128 0.000 0.991 462 E CA 0.807 57.249 56.400 0.071 0.000 0.810 462 E CB -0.043 29.685 29.700 0.046 0.000 0.742 462 E HN 0.363 nan 8.360 nan 0.000 0.466 463 T N 1.443 116.092 114.554 0.158 0.000 2.779 463 T HA 0.156 4.404 4.350 -0.170 0.000 0.296 463 T C -0.284 174.632 174.700 0.361 0.000 0.938 463 T CA -0.235 62.041 62.100 0.293 0.000 1.119 463 T CB 1.344 70.373 68.868 0.269 0.000 0.891 463 T HN -0.051 nan 8.240 nan 0.000 0.526 464 S N 3.282 119.253 115.700 0.452 0.000 2.489 464 S HA 0.399 4.766 4.470 -0.170 0.000 0.277 464 S C -0.201 174.532 174.600 0.222 0.000 1.230 464 S CA -0.825 57.514 58.200 0.233 0.000 1.053 464 S CB 0.582 63.816 63.200 0.057 0.000 0.955 464 S HN 0.538 nan 8.310 nan 0.000 0.488 465 L N 4.462 125.791 121.223 0.176 0.000 2.282 465 L HA 0.339 4.577 4.340 -0.170 0.000 0.288 465 L C 0.268 177.192 176.870 0.089 0.000 1.033 465 L CA -0.411 54.530 54.840 0.169 0.000 0.807 465 L CB 0.709 42.897 42.059 0.214 0.000 1.209 465 L HN 0.705 nan 8.230 nan 0.000 0.423 466 H N 6.345 125.393 119.070 -0.037 0.000 3.038 466 H HA 0.015 4.470 4.556 -0.170 0.000 0.338 466 H C -1.933 173.388 175.328 -0.011 0.000 1.041 466 H CA -0.800 55.218 56.048 -0.051 0.000 1.394 466 H CB 1.239 30.959 29.762 -0.071 0.000 1.357 466 H HN 0.518 nan 8.280 nan 0.000 0.600 467 P HA -0.192 nan 4.420 nan 0.000 0.216 467 P C 1.730 179.139 177.300 0.181 0.000 1.150 467 P CA 0.855 63.971 63.100 0.026 0.000 0.843 467 P CB 0.197 31.829 31.700 -0.114 0.000 0.787 468 L N -1.399 120.090 121.223 0.442 0.000 2.093 468 L HA -0.089 4.149 4.340 -0.170 0.000 0.208 468 L C 1.846 178.742 176.870 0.044 0.000 1.085 468 L CA 1.822 56.762 54.840 0.166 0.000 0.755 468 L CB -1.332 40.749 42.059 0.037 0.000 0.904 468 L HN -0.133 nan 8.230 nan 0.000 0.435 469 L N -0.837 120.436 121.223 0.082 0.000 2.465 469 L HA -0.078 4.160 4.340 -0.170 0.000 0.224 469 L C 2.425 179.356 176.870 0.102 0.000 1.145 469 L CA 1.196 56.057 54.840 0.035 0.000 0.834 469 L CB -0.712 41.428 42.059 0.135 0.000 0.944 469 L HN 0.395 nan 8.230 nan 0.000 0.451 470 Q N -0.875 118.998 119.800 0.122 0.000 2.096 470 Q HA -0.116 4.121 4.340 -0.170 0.000 0.197 470 Q C 1.858 177.896 176.000 0.063 0.000 0.964 470 Q CA 0.943 56.820 55.803 0.124 0.000 0.838 470 Q CB 0.005 28.799 28.738 0.094 0.000 0.906 470 Q HN 0.445 nan 8.270 nan 0.000 0.444 471 E N 0.867 121.076 120.200 0.016 0.000 2.106 471 E HA -0.129 4.119 4.350 -0.170 0.000 0.192 471 E C 2.042 178.586 176.600 -0.094 0.000 0.984 471 E CA 0.789 57.175 56.400 -0.023 0.000 0.806 471 E CB -0.079 29.610 29.700 -0.020 0.000 0.750 471 E HN 0.414 nan 8.360 nan 0.000 0.458 472 I N 0.316 120.785 120.570 -0.169 0.000 2.113 472 I HA -0.297 3.771 4.170 -0.170 0.000 0.238 472 I C 2.349 178.274 176.117 -0.321 0.000 1.070 472 I CA 1.270 62.378 61.300 -0.321 0.000 1.332 472 I CB -0.425 37.315 38.000 -0.433 0.000 1.044 472 I HN 0.027 nan 8.210 nan 0.000 0.402 473 Y N 1.153 121.405 120.300 -0.079 0.000 2.145 473 Y HA -0.165 4.283 4.550 -0.170 0.000 0.286 473 Y C 1.375 177.245 175.900 -0.051 0.000 1.145 473 Y CA 0.362 58.417 58.100 -0.075 0.000 1.148 473 Y CB -0.976 37.455 38.460 -0.050 0.000 0.981 473 Y HN 0.021 nan 8.280 nan 0.000 0.507 474 K N 2.176 122.647 120.400 0.118 0.000 2.464 474 K HA -0.228 3.990 4.320 -0.170 0.000 0.265 474 K C 0.066 176.706 176.600 0.066 0.000 1.055 474 K CA 1.224 57.554 56.287 0.072 0.000 1.161 474 K CB -0.483 32.042 32.500 0.041 0.000 0.804 474 K HN 0.489 nan 8.250 nan 0.000 0.486 475 D N 0.927 121.372 120.400 0.074 0.000 2.384 475 D HA -0.225 4.313 4.640 -0.170 0.000 0.170 475 D C 0.324 176.690 176.300 0.111 0.000 1.010 475 D CA 1.707 55.759 54.000 0.086 0.000 1.035 475 D CB -1.388 39.474 40.800 0.102 0.000 1.093 475 D HN 0.586 nan 8.370 nan 0.000 0.476 476 M N 0.000 119.677 119.600 0.128 0.000 2.572 476 M HA 0.000 4.378 4.480 -0.170 0.000 0.227 476 M CA 0.000 55.388 55.300 0.146 0.000 0.988 476 M CB 0.000 32.709 32.600 0.182 0.000 1.302 476 M HN 0.000 nan 8.290 nan 0.000 0.411