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 1gwx_1_A DATA FIRST_RESID 207 DATA SEQUENCE QVADLKAFSK HIYNAYLKNF NMTKKKARSI LTGKASHTAP FVIHDIETLW DATA SEQUENCE QAEKGLVWKQ LVNGLPPYKE ISVHVFYRCQ CTTVETVREL TEFAKSIPSF DATA SEQUENCE SSLFLNDQVT LLKYGVHEAI FAMLASIVNK DGLLVANGSG FVTREFLRSL DATA SEQUENCE RKPFSDIIEP KFEFAVKFNA LELDDSDLAL FIAAIILCGD RPGLMNVPRV DATA SEQUENCE EAIQDTILRA LEFHLQANHP DAQYLFPKLL QKMADLRQLV TEHAQMMQRI DATA SEQUENCE KKTETETSLH PLLQEIYKDM Y 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 207 Q HA 0.000 nan 4.340 nan 0.000 0.214 207 Q C 0.000 175.966 176.000 -0.057 0.000 1.003 207 Q CA 0.000 55.776 55.803 -0.046 0.000 1.022 207 Q CB 0.000 28.711 28.738 -0.045 0.000 1.108 208 V N 1.513 121.384 119.914 -0.072 0.000 2.380 208 V HA -0.154 3.966 4.120 -0.000 0.000 0.251 208 V C 0.835 176.779 176.094 -0.250 0.000 1.063 208 V CA 2.621 64.822 62.300 -0.165 0.000 1.055 208 V CB -0.123 31.571 31.823 -0.215 0.000 0.657 208 V HN 0.808 nan 8.190 nan 0.000 0.455 209 A N -0.843 121.877 122.820 -0.165 0.000 2.293 209 A HA 0.524 4.843 4.320 -0.000 0.000 0.302 209 A C 0.763 178.311 177.584 -0.061 0.000 1.119 209 A CA 0.470 52.430 52.037 -0.129 0.000 0.823 209 A CB 0.658 19.599 19.000 -0.098 0.000 1.097 209 A HN 0.680 nan 8.150 nan 0.000 0.491 210 D N -1.688 118.700 120.400 -0.020 0.000 2.876 210 D HA -0.158 4.482 4.640 -0.000 0.000 0.196 210 D C 0.338 176.681 176.300 0.071 0.000 1.014 210 D CA 1.384 55.397 54.000 0.023 0.000 1.012 210 D CB -0.927 39.873 40.800 0.001 0.000 1.080 210 D HN 0.420 nan 8.370 nan 0.000 0.438 211 L N 0.733 121.997 121.223 0.068 0.000 2.554 211 L HA 0.256 4.595 4.340 -0.000 0.000 0.225 211 L C 1.565 178.611 176.870 0.293 0.000 1.104 211 L CA 1.211 56.160 54.840 0.182 0.000 0.866 211 L CB -0.081 42.043 42.059 0.108 0.000 1.047 211 L HN 0.266 nan 8.230 nan 0.000 0.468 212 K N -1.900 118.595 120.400 0.159 0.000 2.570 212 K HA 0.475 4.795 4.320 -0.000 0.000 0.210 212 K C 0.739 177.428 176.600 0.148 0.000 1.048 212 K CA 0.600 56.978 56.287 0.152 0.000 1.167 212 K CB 0.418 32.958 32.500 0.065 0.000 0.892 212 K HN 0.085 nan 8.250 nan 0.000 0.480 213 A N 0.845 123.781 122.820 0.193 0.000 1.933 213 A HA 0.123 4.443 4.320 -0.000 0.000 0.198 213 A C 1.350 179.069 177.584 0.226 0.000 1.617 213 A CA -0.313 51.828 52.037 0.173 0.000 1.039 213 A CB -0.359 18.723 19.000 0.138 0.000 1.066 213 A HN 0.435 nan 8.150 nan 0.000 0.484 214 F N 0.504 120.505 119.950 0.086 0.000 2.748 214 F HA 0.242 4.769 4.527 -0.000 0.000 0.299 214 F C 1.591 177.477 175.800 0.145 0.000 1.154 214 F CA 1.323 59.374 58.000 0.086 0.000 1.446 214 F CB -0.146 38.867 39.000 0.022 0.000 1.112 214 F HN 0.114 nan 8.300 nan 0.000 0.584 215 S N -0.013 115.546 115.700 -0.233 0.000 2.528 215 S HA 0.013 4.483 4.470 -0.000 0.000 0.219 215 S C 1.989 176.550 174.600 -0.064 0.000 0.985 215 S CA 0.316 58.322 58.200 -0.322 0.000 0.914 215 S CB -0.376 62.793 63.200 -0.052 0.000 0.776 215 S HN 0.576 nan 8.310 nan 0.000 0.526 216 K N -0.002 120.440 120.400 0.070 0.000 2.262 216 K HA -0.028 4.292 4.320 -0.000 0.000 0.200 216 K C 1.982 178.691 176.600 0.182 0.000 1.049 216 K CA 0.547 56.936 56.287 0.171 0.000 0.979 216 K CB -0.276 32.328 32.500 0.173 0.000 0.773 216 K HN 0.445 nan 8.250 nan 0.000 0.474 217 H N 0.747 119.839 119.070 0.036 0.000 2.462 217 H HA 0.017 4.573 4.556 -0.000 0.000 0.292 217 H C 1.681 177.026 175.328 0.029 0.000 1.049 217 H CA 0.970 57.042 56.048 0.039 0.000 1.334 217 H CB 0.220 30.011 29.762 0.049 0.000 1.404 217 H HN 0.216 nan 8.280 nan 0.000 0.544 218 I N 0.010 120.666 120.570 0.143 0.000 2.500 218 I HA -0.231 3.939 4.170 -0.000 0.000 0.252 218 I C 2.109 178.412 176.117 0.308 0.000 1.142 218 I CA 0.453 61.839 61.300 0.144 0.000 1.451 218 I CB -0.252 37.729 38.000 -0.031 0.000 1.093 218 I HN 0.160 nan 8.210 nan 0.000 0.430 219 Y N 1.807 122.145 120.300 0.063 0.000 2.314 219 Y HA -0.145 4.405 4.550 -0.000 0.000 0.293 219 Y C 2.002 177.985 175.900 0.139 0.000 1.129 219 Y CA 1.371 59.515 58.100 0.074 0.000 1.201 219 Y CB -0.672 37.793 38.460 0.008 0.000 0.999 219 Y HN 0.226 nan 8.280 nan 0.000 0.541 220 N N -0.342 118.388 118.700 0.051 0.000 2.270 220 N HA -0.097 4.643 4.740 -0.000 0.000 0.181 220 N C 1.914 177.401 175.510 -0.038 0.000 1.016 220 N CA 0.703 53.701 53.050 -0.087 0.000 0.870 220 N CB -0.146 38.269 38.487 -0.119 0.000 0.979 220 N HN 0.357 nan 8.380 nan 0.000 0.431 221 A N 0.490 123.334 122.820 0.040 0.000 1.929 221 A HA -0.147 4.173 4.320 -0.000 0.000 0.216 221 A C 1.933 179.730 177.584 0.355 0.000 1.176 221 A CA 0.807 52.919 52.037 0.126 0.000 0.628 221 A CB -0.688 18.351 19.000 0.065 0.000 0.816 221 A HN 0.452 nan 8.150 nan 0.000 0.444 222 Y N 0.079 120.572 120.300 0.321 0.000 2.163 222 Y HA -0.113 4.437 4.550 -0.000 0.000 0.288 222 Y C 1.832 177.783 175.900 0.084 0.000 1.136 222 Y CA 1.525 59.732 58.100 0.178 0.000 1.147 222 Y CB -0.199 38.384 38.460 0.204 0.000 0.987 222 Y HN 0.182 nan 8.280 nan 0.000 0.509 223 L N 1.286 122.628 121.223 0.198 0.000 2.131 223 L HA -0.184 4.155 4.340 -0.000 0.000 0.210 223 L C 2.272 179.100 176.870 -0.069 0.000 1.092 223 L CA 2.146 56.987 54.840 0.003 0.000 0.759 223 L CB -1.110 40.831 42.059 -0.197 0.000 0.903 223 L HN 0.401 nan 8.230 nan 0.000 0.435 224 K N -1.949 118.402 120.400 -0.081 0.000 2.444 224 K HA 0.024 4.344 4.320 -0.000 0.000 0.193 224 K C 1.112 177.623 176.600 -0.148 0.000 1.024 224 K CA 0.543 56.771 56.287 -0.100 0.000 1.077 224 K CB 0.166 32.614 32.500 -0.086 0.000 0.833 224 K HN 0.262 nan 8.250 nan 0.000 0.517 225 N N -0.288 118.265 118.700 -0.246 0.000 2.419 225 N HA 0.087 4.827 4.740 -0.000 0.000 0.216 225 N C -0.784 174.390 175.510 -0.561 0.000 1.118 225 N CA 0.084 52.885 53.050 -0.415 0.000 0.850 225 N CB 0.447 38.617 38.487 -0.527 0.000 1.292 225 N HN 0.006 nan 8.380 nan 0.000 0.467 226 F N 2.510 122.287 119.950 -0.287 0.000 2.404 226 F HA 0.332 4.858 4.527 -0.000 0.000 0.358 226 F C 1.675 177.336 175.800 -0.232 0.000 1.120 226 F CA -0.779 57.020 58.000 -0.334 0.000 1.144 226 F CB 0.572 39.205 39.000 -0.613 0.000 1.133 226 F HN -0.152 nan 8.300 nan 0.000 0.495 227 N N 1.913 120.618 118.700 0.007 0.000 2.348 227 N HA -0.157 4.583 4.740 -0.000 0.000 0.185 227 N C 0.151 175.664 175.510 0.006 0.000 1.019 227 N CA 1.072 54.119 53.050 -0.005 0.000 0.880 227 N CB 0.052 38.539 38.487 -0.000 0.000 0.965 227 N HN 0.468 nan 8.380 nan 0.000 0.437 228 M N 0.053 119.657 119.600 0.008 0.000 2.263 228 M HA 0.178 4.658 4.480 -0.000 0.000 0.295 228 M C -0.846 175.440 176.300 -0.024 0.000 1.028 228 M CA -0.489 54.813 55.300 0.003 0.000 0.921 228 M CB 1.878 34.484 32.600 0.010 0.000 1.601 228 M HN -0.060 nan 8.290 nan 0.000 0.440 229 T N 0.429 114.996 114.554 0.022 0.000 2.918 229 T HA 0.447 4.797 4.350 -0.000 0.000 0.286 229 T C 0.710 175.473 174.700 0.106 0.000 1.026 229 T CA -0.889 61.259 62.100 0.081 0.000 1.031 229 T CB 1.630 70.598 68.868 0.167 0.000 1.046 229 T HN 0.839 nan 8.240 nan 0.000 0.479 230 K N 0.700 121.189 120.400 0.148 0.000 2.211 230 K HA -0.128 4.192 4.320 -0.000 0.000 0.204 230 K C 2.089 178.751 176.600 0.103 0.000 1.047 230 K CA 1.201 57.558 56.287 0.116 0.000 0.935 230 K CB -0.071 32.501 32.500 0.120 0.000 0.728 230 K HN 0.682 nan 8.250 nan 0.000 0.452 231 K N 1.128 121.598 120.400 0.117 0.000 2.057 231 K HA -0.190 4.130 4.320 -0.000 0.000 0.206 231 K C 2.062 178.708 176.600 0.077 0.000 1.050 231 K CA 1.510 57.853 56.287 0.092 0.000 0.935 231 K CB -0.037 32.526 32.500 0.104 0.000 0.715 231 K HN 0.018 nan 8.250 nan 0.000 0.439 232 K N 0.097 120.545 120.400 0.080 0.000 2.097 232 K HA -0.102 4.218 4.320 -0.000 0.000 0.206 232 K C 1.891 178.539 176.600 0.081 0.000 1.049 232 K CA 1.154 57.484 56.287 0.071 0.000 0.933 232 K CB -0.097 32.439 32.500 0.060 0.000 0.717 232 K HN 0.232 nan 8.250 nan 0.000 0.442 233 A N 1.434 124.303 122.820 0.082 0.000 1.854 233 A HA -0.088 4.232 4.320 -0.000 0.000 0.214 233 A C 2.013 179.655 177.584 0.097 0.000 1.192 233 A CA 0.972 53.065 52.037 0.093 0.000 0.611 233 A CB -0.430 18.625 19.000 0.093 0.000 0.832 233 A HN 0.203 nan 8.150 nan 0.000 0.442 234 R N 0.611 121.160 120.500 0.082 0.000 2.139 234 R HA -0.143 4.197 4.340 -0.000 0.000 0.243 234 R C 2.486 178.814 176.300 0.048 0.000 1.145 234 R CA 1.745 57.884 56.100 0.065 0.000 0.976 234 R CB -0.988 29.343 30.300 0.051 0.000 0.866 234 R HN 0.721 nan 8.270 nan 0.000 0.449 235 S N -0.079 115.649 115.700 0.048 0.000 2.481 235 S HA 0.008 4.478 4.470 -0.000 0.000 0.231 235 S C 1.947 176.591 174.600 0.072 0.000 0.996 235 S CA 0.525 58.728 58.200 0.004 0.000 0.942 235 S CB -0.109 63.096 63.200 0.007 0.000 0.768 235 S HN 0.260 nan 8.310 nan 0.000 0.520 236 I N 0.064 120.768 120.570 0.223 0.000 3.081 236 I HA 0.163 4.333 4.170 -0.000 0.000 0.274 236 I C 1.191 177.463 176.117 0.258 0.000 1.178 236 I CA 0.380 61.927 61.300 0.412 0.000 1.460 236 I CB -0.005 38.081 38.000 0.143 0.000 1.137 236 I HN 0.222 nan 8.210 nan 0.000 0.443 237 L N 0.311 121.610 121.223 0.125 0.000 2.627 237 L HA 0.069 4.409 4.340 -0.000 0.000 0.233 237 L C 1.000 177.884 176.870 0.023 0.000 1.144 237 L CA 0.708 55.568 54.840 0.032 0.000 0.892 237 L CB -0.558 41.540 42.059 0.064 0.000 1.039 237 L HN 0.081 nan 8.230 nan 0.000 0.442 238 T N -0.983 113.611 114.554 0.067 0.000 2.944 238 T HA 0.577 4.927 4.350 -0.000 0.000 0.284 238 T C 0.737 175.437 174.700 -0.000 0.000 1.010 238 T CA -0.285 61.813 62.100 -0.003 0.000 1.025 238 T CB 0.979 69.815 68.868 -0.053 0.000 1.079 238 T HN 0.264 nan 8.240 nan 0.000 0.516 239 G N 2.818 111.602 108.800 -0.028 0.000 2.752 239 G HA2 -0.046 3.914 3.960 -0.000 0.000 0.226 239 G HA3 -0.046 3.914 3.960 -0.000 0.000 0.226 239 G C 0.839 175.753 174.900 0.023 0.000 1.185 239 G CA -0.070 45.023 45.100 -0.012 0.000 0.854 239 G HN 0.753 nan 8.290 nan 0.000 0.540 240 K N 1.084 121.533 120.400 0.081 0.000 2.589 240 K HA 0.238 4.558 4.320 -0.000 0.000 0.204 240 K C 0.865 177.503 176.600 0.063 0.000 1.029 240 K CA 0.461 56.840 56.287 0.153 0.000 1.177 240 K CB -0.426 32.132 32.500 0.096 0.000 0.902 240 K HN 0.550 nan 8.250 nan 0.000 0.501 241 A N 1.428 124.240 122.820 -0.014 0.000 2.770 241 A HA 0.274 4.594 4.320 -0.000 0.000 0.292 241 A C -0.463 177.103 177.584 -0.029 0.000 1.604 241 A CA 0.032 52.054 52.037 -0.025 0.000 1.271 241 A CB -0.765 18.207 19.000 -0.046 0.000 1.075 241 A HN 0.458 nan 8.150 nan 0.000 0.573 242 S N 0.551 116.262 115.700 0.018 0.000 3.179 242 S HA -0.131 4.339 4.470 -0.000 0.000 0.739 242 S C -0.152 174.499 174.600 0.086 0.000 0.754 242 S CA 1.036 59.257 58.200 0.034 0.000 1.436 242 S CB -1.414 61.787 63.200 0.002 0.000 1.035 242 S HN 1.123 nan 8.310 nan 0.000 0.743 243 H N 1.152 120.215 119.070 -0.011 0.000 4.606 243 H HA 0.527 5.083 4.556 -0.000 0.000 0.391 243 H C 1.290 176.606 175.328 -0.020 0.000 1.182 243 H CA 0.136 56.173 56.048 -0.019 0.000 0.517 243 H CB 0.163 29.908 29.762 -0.028 0.000 1.216 243 H HN 0.684 nan 8.280 nan 0.000 0.701 244 T N -1.424 113.032 114.554 -0.163 0.000 3.304 244 T HA 0.442 4.792 4.350 -0.000 0.000 0.269 244 T C 0.185 174.689 174.700 -0.326 0.000 0.895 244 T CA 0.661 62.623 62.100 -0.230 0.000 0.948 244 T CB 0.108 68.823 68.868 -0.255 0.000 1.242 244 T HN 1.297 nan 8.240 nan 0.000 0.522 245 A N 3.312 125.783 122.820 -0.581 0.000 1.478 245 A HA 0.150 4.469 4.320 -0.000 0.000 0.209 245 A C -2.298 175.027 177.584 -0.432 0.000 1.187 245 A CA 0.026 51.827 52.037 -0.393 0.000 0.583 245 A CB -1.491 17.421 19.000 -0.148 0.000 1.272 245 A HN 0.593 nan 8.150 nan 0.000 0.177 246 P HA 0.532 nan 4.420 nan 0.000 0.274 246 P C -0.468 176.639 177.300 -0.320 0.000 1.231 246 P CA -0.216 62.571 63.100 -0.523 0.000 0.790 246 P CB 0.317 31.900 31.700 -0.195 0.000 0.951 247 F N 0.611 120.576 119.950 0.026 0.000 2.405 247 F HA 0.139 4.666 4.527 0.000 0.000 0.358 247 F C 0.722 176.584 175.800 0.104 0.000 1.151 247 F CA -1.259 56.759 58.000 0.030 0.000 1.161 247 F CB -0.578 38.415 39.000 -0.011 0.000 1.245 247 F HN -0.049 nan 8.300 nan 0.000 0.545 248 V N 5.329 125.391 119.914 0.245 0.000 2.539 248 V HA -0.113 4.007 4.120 -0.000 0.000 0.300 248 V C 0.563 176.800 176.094 0.238 0.000 1.019 248 V CA 0.366 62.818 62.300 0.253 0.000 1.160 248 V CB -0.324 31.570 31.823 0.120 0.000 0.901 248 V HN 0.486 nan 8.190 nan 0.000 0.481 249 I N 6.353 127.064 120.570 0.235 0.000 2.330 249 I HA 0.392 4.562 4.170 -0.000 0.000 0.289 249 I C 0.775 176.929 176.117 0.062 0.000 1.001 249 I CA -0.239 61.143 61.300 0.137 0.000 1.193 249 I CB 0.741 38.816 38.000 0.125 0.000 1.345 249 I HN 0.942 nan 8.210 nan 0.000 0.461 250 H N 1.778 120.687 119.070 -0.268 0.000 3.771 250 H HA 0.396 4.952 4.556 -0.000 0.000 0.260 250 H C -0.474 174.633 175.328 -0.369 0.000 1.158 250 H CA -0.652 55.265 56.048 -0.218 0.000 1.170 250 H CB 0.739 30.503 29.762 0.005 0.000 1.539 250 H HN 0.362 nan 8.280 nan 0.000 0.634 251 D N 0.365 120.271 120.400 -0.825 0.000 2.758 251 D HA 0.245 4.884 4.640 -0.000 0.000 0.279 251 D C 1.077 177.084 176.300 -0.488 0.000 1.111 251 D CA -0.710 52.957 54.000 -0.556 0.000 1.109 251 D CB 1.841 42.337 40.800 -0.508 0.000 1.428 251 D HN 0.024 nan 8.370 nan 0.000 0.586 252 I N 0.066 120.548 120.570 -0.147 0.000 2.406 252 I HA -0.166 4.004 4.170 -0.000 0.000 0.249 252 I C 2.311 178.416 176.117 -0.020 0.000 1.122 252 I CA 1.013 62.301 61.300 -0.021 0.000 1.431 252 I CB 0.025 38.040 38.000 0.026 0.000 1.087 252 I HN 0.377 nan 8.210 nan 0.000 0.424 253 E N 1.214 121.380 120.200 -0.056 0.000 2.028 253 E HA -0.211 4.139 4.350 -0.000 0.000 0.191 253 E C 2.103 178.761 176.600 0.097 0.000 0.988 253 E CA 2.336 58.758 56.400 0.037 0.000 0.799 253 E CB -0.061 29.633 29.700 -0.010 0.000 0.755 253 E HN 0.476 nan 8.360 nan 0.000 0.447 254 T N -0.432 114.112 114.554 -0.016 0.000 2.929 254 T HA -0.151 4.199 4.350 -0.000 0.000 0.271 254 T C 1.925 176.660 174.700 0.058 0.000 1.085 254 T CA 1.041 63.168 62.100 0.045 0.000 1.125 254 T CB -0.259 68.670 68.868 0.102 0.000 0.874 254 T HN 0.167 nan 8.240 nan 0.000 0.494 255 L N -1.372 119.861 121.223 0.016 0.000 2.095 255 L HA 0.155 4.495 4.340 -0.000 0.000 0.204 255 L C 2.497 179.481 176.870 0.190 0.000 1.080 255 L CA 1.155 56.060 54.840 0.109 0.000 0.759 255 L CB -0.273 41.831 42.059 0.076 0.000 0.914 255 L HN 0.417 nan 8.230 nan 0.000 0.439 256 W N 0.939 122.234 121.300 -0.008 0.000 2.381 256 W HA -0.214 4.446 4.660 -0.001 0.000 0.301 256 W C 2.493 179.016 176.519 0.006 0.000 1.205 256 W CA 1.640 58.978 57.345 -0.011 0.000 1.285 256 W CB -0.190 29.247 29.460 -0.038 0.000 1.133 256 W HN 0.167 nan 8.180 nan 0.000 0.521 257 Q N 0.077 119.920 119.800 0.073 0.000 2.030 257 Q HA -0.232 4.108 4.340 -0.000 0.000 0.204 257 Q C 2.490 178.386 176.000 -0.173 0.000 0.986 257 Q CA 2.234 57.957 55.803 -0.134 0.000 0.843 257 Q CB -0.908 27.828 28.738 -0.003 0.000 0.904 257 Q HN 0.334 nan 8.270 nan 0.000 0.420 258 A N 1.544 124.348 122.820 -0.027 0.000 1.896 258 A HA -0.300 4.020 4.320 -0.000 0.000 0.220 258 A C 1.913 179.454 177.584 -0.071 0.000 1.206 258 A CA 1.918 53.953 52.037 -0.004 0.000 0.647 258 A CB -0.732 18.395 19.000 0.211 0.000 0.828 258 A HN 0.310 nan 8.150 nan 0.000 0.455 259 E N 0.079 120.315 120.200 0.060 0.000 2.233 259 E HA -0.208 4.141 4.350 -0.000 0.000 0.199 259 E C 1.895 178.428 176.600 -0.111 0.000 1.004 259 E CA 1.512 57.969 56.400 0.095 0.000 0.819 259 E CB -0.215 29.526 29.700 0.069 0.000 0.738 259 E HN 0.740 nan 8.360 nan 0.000 0.478 260 K N -0.720 119.520 120.400 -0.266 0.000 2.102 260 K HA 0.089 4.409 4.320 -0.000 0.000 0.206 260 K C 2.344 178.792 176.600 -0.252 0.000 1.031 260 K CA 0.884 56.995 56.287 -0.294 0.000 0.962 260 K CB -0.717 31.518 32.500 -0.442 0.000 0.811 260 K HN 0.118 nan 8.250 nan 0.000 0.453 261 G N 2.164 110.794 108.800 -0.283 0.000 2.446 261 G HA2 -0.200 3.759 3.960 -0.000 0.000 0.217 261 G HA3 -0.200 3.759 3.960 -0.000 0.000 0.217 261 G C 1.277 176.010 174.900 -0.278 0.000 1.168 261 G CA 0.959 45.870 45.100 -0.314 0.000 0.771 261 G HN 0.087 nan 8.290 nan 0.000 0.551 262 L N 1.154 122.201 121.223 -0.293 0.000 2.607 262 L HA 0.291 4.630 4.340 -0.000 0.000 0.228 262 L C 1.369 177.921 176.870 -0.530 0.000 1.123 262 L CA 0.036 54.650 54.840 -0.375 0.000 0.890 262 L CB -0.476 41.253 42.059 -0.551 0.000 1.103 262 L HN 0.207 nan 8.230 nan 0.000 0.468 263 V N -3.716 116.005 119.914 -0.323 0.000 0.691 263 V HA -0.387 3.732 4.120 -0.000 0.000 0.092 263 V C 0.662 176.706 176.094 -0.083 0.000 0.767 263 V CA 1.432 63.637 62.300 -0.158 0.000 3.096 263 V CB -1.076 30.690 31.823 -0.095 0.000 0.181 263 V HN 0.476 nan 8.190 nan 0.000 0.061 264 W N -1.027 120.294 121.300 0.035 0.000 0.412 264 W HA 0.063 4.723 4.660 0.000 0.000 0.130 264 W C 1.325 177.871 176.519 0.045 0.000 0.593 264 W CA -0.063 57.311 57.345 0.048 0.000 0.151 264 W CB -1.500 28.004 29.460 0.073 0.000 0.675 264 W HN 1.034 nan 8.180 nan 0.000 0.311 265 K N -0.195 120.337 120.400 0.221 0.000 6.999 265 K HA -0.364 3.955 4.320 -0.000 0.000 0.344 265 K C 1.087 177.774 176.600 0.146 0.000 0.603 265 K CA 2.596 58.969 56.287 0.144 0.000 1.181 265 K CB -1.142 31.425 32.500 0.111 0.000 0.790 265 K HN 0.019 nan 8.250 nan 0.000 0.953 266 Q N 1.198 121.076 119.800 0.130 0.000 3.067 266 Q HA -0.016 4.323 4.340 -0.000 0.000 0.206 266 Q C 1.496 177.577 176.000 0.135 0.000 1.160 266 Q CA 1.274 57.141 55.803 0.107 0.000 1.181 266 Q CB -0.127 28.655 28.738 0.074 0.000 1.354 266 Q HN 0.482 nan 8.270 nan 0.000 0.675 267 L N -2.547 118.752 121.223 0.127 0.000 4.368 267 L HA -0.465 3.875 4.340 -0.000 0.000 0.053 267 L C 1.422 178.441 176.870 0.248 0.000 3.514 267 L CA 1.570 56.518 54.840 0.180 0.000 1.392 267 L CB -2.375 39.756 42.059 0.120 0.000 3.062 267 L HN 0.607 nan 8.230 nan 0.000 0.818 268 V N 1.316 121.465 119.914 0.392 0.000 1.992 268 V HA -0.282 3.838 4.120 -0.000 0.000 0.260 268 V C 0.487 176.742 176.094 0.268 0.000 1.190 268 V CA 3.351 65.914 62.300 0.439 0.000 2.809 268 V CB -0.935 31.041 31.823 0.256 0.000 1.189 268 V HN 2.702 nan 8.190 nan 0.000 0.272 269 N N -1.251 117.532 118.700 0.139 0.000 6.858 269 N HA 0.063 4.803 4.740 -0.000 0.000 0.418 269 N C -0.306 175.231 175.510 0.044 0.000 0.936 269 N CA 1.554 54.666 53.050 0.104 0.000 1.147 269 N CB -1.469 37.093 38.487 0.126 0.000 0.875 269 N HN 2.567 nan 8.380 nan 0.000 0.227 270 G N -1.659 107.158 108.800 0.029 0.000 2.563 270 G HA2 0.573 4.533 3.960 -0.000 0.000 0.283 270 G HA3 0.573 4.533 3.960 -0.000 0.000 0.283 270 G C 0.748 175.614 174.900 -0.057 0.000 1.309 270 G CA 0.244 45.330 45.100 -0.023 0.000 1.022 270 G HN 0.515 nan 8.290 nan 0.000 0.501 271 L N -0.789 120.383 121.223 -0.086 0.000 2.713 271 L HA 0.195 4.535 4.340 -0.000 0.000 0.223 271 L C -0.743 176.055 176.870 -0.119 0.000 1.040 271 L CA 0.360 55.143 54.840 -0.095 0.000 0.894 271 L CB -1.174 40.840 42.059 -0.076 0.000 1.361 271 L HN 0.251 nan 8.230 nan 0.000 0.490 272 P HA -0.053 nan 4.420 nan 0.000 0.215 272 P C -1.824 175.346 177.300 -0.217 0.000 1.157 272 P CA 1.170 64.189 63.100 -0.134 0.000 0.868 272 P CB -1.171 30.460 31.700 -0.115 0.000 0.788 273 P HA -0.075 nan 4.420 nan 0.000 0.269 273 P C 0.045 176.821 177.300 -0.874 0.000 1.252 273 P CA 0.409 63.004 63.100 -0.842 0.000 0.780 273 P CB -0.284 30.832 31.700 -0.974 0.000 0.829 274 Y N -0.145 120.162 120.300 0.012 0.000 2.683 274 Y HA -0.366 4.184 4.550 -0.000 0.000 0.485 274 Y C 0.971 176.869 175.900 -0.004 0.000 1.013 274 Y CA 1.439 59.551 58.100 0.021 0.000 3.129 274 Y CB -1.431 37.053 38.460 0.041 0.000 0.959 274 Y HN 0.289 nan 8.280 nan 0.000 0.580 275 K N 4.300 124.743 120.400 0.071 0.000 2.227 275 K HA 0.215 4.535 4.320 -0.000 0.000 0.280 275 K C -0.263 176.254 176.600 -0.138 0.000 1.041 275 K CA 0.252 56.478 56.287 -0.103 0.000 0.905 275 K CB 1.092 33.502 32.500 -0.150 0.000 1.068 275 K HN 0.653 nan 8.250 nan 0.000 0.470 276 E N 3.488 123.592 120.200 -0.161 0.000 2.664 276 E HA 0.151 4.501 4.350 -0.000 0.000 0.245 276 E C 1.151 177.687 176.600 -0.106 0.000 1.016 276 E CA -0.856 55.472 56.400 -0.119 0.000 0.963 276 E CB 0.300 29.951 29.700 -0.083 0.000 1.360 276 E HN 0.338 nan 8.360 nan 0.000 0.472 277 I N 0.756 121.289 120.570 -0.063 0.000 2.163 277 I HA -0.231 3.939 4.170 -0.000 0.000 0.240 277 I C 1.908 178.004 176.117 -0.035 0.000 1.081 277 I CA 1.874 63.172 61.300 -0.004 0.000 1.353 277 I CB -0.421 37.598 38.000 0.032 0.000 1.054 277 I HN 0.523 nan 8.210 nan 0.000 0.407 278 S N 0.188 115.809 115.700 -0.132 0.000 2.368 278 S HA -0.141 4.329 4.470 -0.000 0.000 0.225 278 S C 2.041 176.271 174.600 -0.617 0.000 1.030 278 S CA 1.613 59.650 58.200 -0.272 0.000 0.999 278 S CB -0.702 62.408 63.200 -0.150 0.000 0.844 278 S HN 0.403 nan 8.310 nan 0.000 0.459 279 V N 1.420 120.914 119.914 -0.700 0.000 2.759 279 V HA -0.159 3.961 4.120 -0.000 0.000 0.256 279 V C 2.164 177.916 176.094 -0.569 0.000 1.080 279 V CA 1.880 63.700 62.300 -0.800 0.000 1.101 279 V CB -0.785 30.701 31.823 -0.562 0.000 0.698 279 V HN 0.558 nan 8.190 nan 0.000 0.477 280 H N -0.321 118.501 119.070 -0.414 0.000 2.363 280 H HA -0.085 4.471 4.556 -0.000 0.000 0.301 280 H C 2.065 177.330 175.328 -0.105 0.000 1.074 280 H CA 1.951 57.847 56.048 -0.253 0.000 1.354 280 H CB -0.019 29.671 29.762 -0.121 0.000 1.397 280 H HN 0.158 nan 8.280 nan 0.000 0.516 281 V N 0.278 120.134 119.914 -0.096 0.000 2.261 281 V HA -0.224 3.896 4.120 -0.000 0.000 0.246 281 V C 2.216 178.283 176.094 -0.044 0.000 1.047 281 V CA 1.940 64.201 62.300 -0.066 0.000 1.015 281 V CB -0.849 30.965 31.823 -0.015 0.000 0.642 281 V HN 0.452 nan 8.190 nan 0.000 0.446 282 F N -0.372 119.476 119.950 -0.170 0.000 2.236 282 F HA -0.232 4.294 4.527 -0.000 0.000 0.302 282 F C 2.105 177.978 175.800 0.122 0.000 1.073 282 F CA 1.481 59.473 58.000 -0.014 0.000 1.336 282 F CB -0.301 38.658 39.000 -0.068 0.000 1.040 282 F HN 0.192 nan 8.300 nan 0.000 0.507 283 Y N -0.100 120.067 120.300 -0.223 0.000 2.286 283 Y HA -0.006 4.544 4.550 -0.000 0.000 0.293 283 Y C 2.566 178.263 175.900 -0.340 0.000 1.124 283 Y CA 0.894 58.827 58.100 -0.279 0.000 1.178 283 Y CB -0.610 37.715 38.460 -0.225 0.000 1.010 283 Y HN -0.092 nan 8.280 nan 0.000 0.536 284 R N -0.991 119.361 120.500 -0.246 0.000 2.073 284 R HA -0.124 4.215 4.340 -0.000 0.000 0.229 284 R C 2.312 178.449 176.300 -0.271 0.000 1.120 284 R CA 1.194 57.074 56.100 -0.366 0.000 0.967 284 R CB -1.165 28.815 30.300 -0.534 0.000 0.862 284 R HN 0.334 nan 8.270 nan 0.000 0.436 285 C N 1.295 120.475 119.300 -0.201 0.000 2.413 285 C HA -0.150 4.310 4.460 -0.000 0.000 0.277 285 C C 2.692 177.577 174.990 -0.176 0.000 1.228 285 C CA 1.366 60.301 59.018 -0.139 0.000 1.731 285 C CB -1.053 26.654 27.740 -0.054 0.000 2.042 285 C HN 0.576 nan 8.230 nan 0.000 0.468 286 Q N -0.837 118.793 119.800 -0.284 0.000 2.436 286 Q HA -0.133 4.207 4.340 -0.000 0.000 0.209 286 Q C 2.005 177.880 176.000 -0.208 0.000 0.965 286 Q CA 1.568 57.213 55.803 -0.263 0.000 0.910 286 Q CB -0.605 27.903 28.738 -0.383 0.000 0.980 286 Q HN 0.683 nan 8.270 nan 0.000 0.491 287 C N 0.610 119.795 119.300 -0.193 0.000 2.485 287 C HA 0.026 4.486 4.460 -0.000 0.000 0.278 287 C C 2.375 177.287 174.990 -0.130 0.000 1.356 287 C CA 1.226 60.157 59.018 -0.144 0.000 1.747 287 C CB -0.630 27.026 27.740 -0.141 0.000 2.001 287 C HN 0.661 nan 8.230 nan 0.000 0.501 288 T N -1.229 113.247 114.554 -0.131 0.000 3.043 288 T HA -0.072 4.278 4.350 -0.000 0.000 0.263 288 T C 1.787 176.420 174.700 -0.111 0.000 1.094 288 T CA 1.451 63.496 62.100 -0.092 0.000 1.127 288 T CB -0.257 68.571 68.868 -0.066 0.000 0.905 288 T HN 0.491 nan 8.240 nan 0.000 0.490 289 T N 1.651 116.124 114.554 -0.136 0.000 2.951 289 T HA -0.009 4.341 4.350 -0.000 0.000 0.268 289 T C 1.934 176.508 174.700 -0.210 0.000 1.073 289 T CA 0.611 62.612 62.100 -0.165 0.000 1.134 289 T CB -0.205 68.589 68.868 -0.124 0.000 0.884 289 T HN 0.140 nan 8.240 nan 0.000 0.479 290 V N 1.001 120.782 119.914 -0.222 0.000 3.129 290 V HA 0.045 4.165 4.120 -0.000 0.000 0.259 290 V C 2.448 178.429 176.094 -0.189 0.000 1.116 290 V CA 1.010 63.144 62.300 -0.277 0.000 1.127 290 V CB -0.179 31.371 31.823 -0.455 0.000 0.742 290 V HN 0.308 nan 8.190 nan 0.000 0.474 291 E N 0.317 120.437 120.200 -0.134 0.000 2.190 291 E HA -0.071 4.279 4.350 -0.000 0.000 0.191 291 E C 2.239 178.794 176.600 -0.076 0.000 0.978 291 E CA 1.086 57.434 56.400 -0.086 0.000 0.839 291 E CB 0.023 29.693 29.700 -0.050 0.000 0.787 291 E HN 0.510 nan 8.360 nan 0.000 0.473 292 T N 0.313 114.816 114.554 -0.084 0.000 2.995 292 T HA -0.019 4.331 4.350 -0.000 0.000 0.269 292 T C 1.891 176.551 174.700 -0.067 0.000 1.091 292 T CA 0.652 62.723 62.100 -0.048 0.000 1.128 292 T CB 0.134 68.953 68.868 -0.082 0.000 0.891 292 T HN -0.041 nan 8.240 nan 0.000 0.492 293 V N 1.394 121.225 119.914 -0.139 0.000 2.453 293 V HA -0.082 4.038 4.120 -0.000 0.000 0.247 293 V C 2.621 178.654 176.094 -0.102 0.000 1.048 293 V CA 1.391 63.599 62.300 -0.154 0.000 1.049 293 V CB -0.441 31.253 31.823 -0.215 0.000 0.672 293 V HN 0.360 nan 8.190 nan 0.000 0.457 294 R N -0.106 120.334 120.500 -0.099 0.000 2.120 294 R HA -0.153 4.187 4.340 -0.000 0.000 0.234 294 R C 2.215 178.457 176.300 -0.096 0.000 1.123 294 R CA 1.527 57.576 56.100 -0.085 0.000 0.975 294 R CB -0.150 30.105 30.300 -0.076 0.000 0.866 294 R HN 0.661 nan 8.270 nan 0.000 0.446 295 E N 0.390 120.527 120.200 -0.104 0.000 2.112 295 E HA -0.103 4.247 4.350 -0.000 0.000 0.190 295 E C 2.089 178.532 176.600 -0.262 0.000 0.979 295 E CA 0.510 56.776 56.400 -0.225 0.000 0.814 295 E CB -0.010 29.558 29.700 -0.219 0.000 0.762 295 E HN 0.259 nan 8.360 nan 0.000 0.460 296 L N 0.985 122.202 121.223 -0.011 0.000 2.046 296 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 296 L C 2.447 179.337 176.870 0.034 0.000 1.077 296 L CA 1.217 56.137 54.840 0.133 0.000 0.747 296 L CB -0.272 41.856 42.059 0.115 0.000 0.896 296 L HN 0.164 nan 8.230 nan 0.000 0.432 297 T N -1.376 113.155 114.554 -0.039 0.000 2.881 297 T HA -0.195 4.155 4.350 -0.000 0.000 0.270 297 T C 1.663 176.322 174.700 -0.068 0.000 1.068 297 T CA 1.154 63.222 62.100 -0.052 0.000 1.131 297 T CB -0.011 68.838 68.868 -0.031 0.000 0.871 297 T HN 0.192 nan 8.240 nan 0.000 0.479 298 E N 0.068 120.215 120.200 -0.088 0.000 2.230 298 E HA 0.095 4.445 4.350 -0.000 0.000 0.192 298 E C 1.477 178.016 176.600 -0.103 0.000 0.987 298 E CA 0.186 56.529 56.400 -0.096 0.000 0.841 298 E CB -0.237 29.387 29.700 -0.126 0.000 0.783 298 E HN 0.464 nan 8.360 nan 0.000 0.481 299 F N 0.954 120.730 119.950 -0.291 0.000 2.039 299 F HA -0.089 4.438 4.527 -0.000 0.000 0.294 299 F C 2.051 177.729 175.800 -0.203 0.000 1.130 299 F CA 1.702 59.546 58.000 -0.260 0.000 1.189 299 F CB -0.967 37.871 39.000 -0.269 0.000 0.983 299 F HN 0.041 nan 8.300 nan 0.000 0.471 300 A N 0.601 123.107 122.820 -0.524 0.000 1.958 300 A HA -0.285 4.035 4.320 -0.000 0.000 0.221 300 A C 2.231 179.453 177.584 -0.604 0.000 1.178 300 A CA 2.270 53.716 52.037 -0.985 0.000 0.642 300 A CB -0.885 17.256 19.000 -1.433 0.000 0.816 300 A HN 0.567 nan 8.150 nan 0.000 0.453 301 K N -0.111 120.163 120.400 -0.209 0.000 2.288 301 K HA 0.012 4.332 4.320 -0.000 0.000 0.201 301 K C 1.382 177.989 176.600 0.011 0.000 1.048 301 K CA 1.116 57.437 56.287 0.056 0.000 0.956 301 K CB -0.061 32.470 32.500 0.052 0.000 0.746 301 K HN 0.373 nan 8.250 nan 0.000 0.461 302 S N 0.979 116.621 115.700 -0.096 0.000 2.701 302 S HA 0.153 4.623 4.470 -0.000 0.000 0.220 302 S C 0.382 175.014 174.600 0.053 0.000 0.954 302 S CA 0.250 58.420 58.200 -0.050 0.000 0.936 302 S CB -0.104 63.029 63.200 -0.111 0.000 0.777 302 S HN 0.168 nan 8.310 nan 0.000 0.518 303 I N 1.899 122.488 120.570 0.032 0.000 2.460 303 I HA 0.236 4.406 4.170 -0.000 0.000 0.277 303 I C -1.974 174.228 176.117 0.141 0.000 1.057 303 I CA -2.387 58.985 61.300 0.120 0.000 1.179 303 I CB 1.801 39.778 38.000 -0.039 0.000 1.329 303 I HN -0.114 nan 8.210 nan 0.000 0.478 304 P HA -0.307 nan 4.420 nan 0.000 0.224 304 P C 1.590 178.917 177.300 0.045 0.000 1.153 304 P CA 1.924 65.050 63.100 0.043 0.000 0.947 304 P CB 0.145 31.828 31.700 -0.028 0.000 0.790 305 S N -1.524 114.212 115.700 0.059 0.000 2.372 305 S HA -0.256 4.214 4.470 -0.000 0.000 0.227 305 S C 1.736 176.383 174.600 0.078 0.000 1.044 305 S CA 1.756 59.992 58.200 0.061 0.000 1.050 305 S CB -1.538 61.725 63.200 0.105 0.000 0.901 305 S HN 0.159 nan 8.310 nan 0.000 0.447 306 F N 2.612 122.552 119.950 -0.018 0.000 2.084 306 F HA -0.067 4.460 4.527 -0.000 0.000 0.296 306 F C 2.351 178.127 175.800 -0.039 0.000 1.111 306 F CA 1.477 59.462 58.000 -0.026 0.000 1.224 306 F CB -0.670 38.302 39.000 -0.046 0.000 0.991 306 F HN 0.081 nan 8.300 nan 0.000 0.471 307 S N -0.277 115.483 115.700 0.101 0.000 2.571 307 S HA -0.142 4.328 4.470 -0.000 0.000 0.245 307 S C 1.993 176.513 174.600 -0.133 0.000 0.976 307 S CA 1.008 59.198 58.200 -0.016 0.000 0.954 307 S CB -0.477 62.763 63.200 0.066 0.000 0.756 307 S HN 0.391 nan 8.310 nan 0.000 0.535 308 S N 1.048 116.659 115.700 -0.148 0.000 2.406 308 S HA 0.202 4.672 4.470 -0.000 0.000 0.224 308 S C 0.849 175.278 174.600 -0.286 0.000 1.030 308 S CA 0.156 58.246 58.200 -0.183 0.000 0.958 308 S CB -0.170 62.957 63.200 -0.122 0.000 0.811 308 S HN 0.393 nan 8.310 nan 0.000 0.489 309 L N 1.118 122.168 121.223 -0.288 0.000 2.472 309 L HA 0.094 4.433 4.340 -0.000 0.000 0.273 309 L C -0.029 176.652 176.870 -0.316 0.000 1.254 309 L CA -0.126 54.552 54.840 -0.271 0.000 0.823 309 L CB -0.075 41.808 42.059 -0.293 0.000 1.096 309 L HN 0.154 nan 8.230 nan 0.000 0.521 310 F N 0.368 120.236 119.950 -0.136 0.000 2.399 310 F HA 0.104 4.630 4.527 -0.000 0.000 0.342 310 F C 1.310 177.039 175.800 -0.118 0.000 1.106 310 F CA 0.009 57.948 58.000 -0.102 0.000 1.196 310 F CB 0.545 39.505 39.000 -0.067 0.000 1.163 310 F HN 0.344 nan 8.300 nan 0.000 0.547 311 L N 2.652 123.931 121.223 0.092 0.000 2.034 311 L HA -0.385 3.954 4.340 -0.000 0.000 0.217 311 L C 2.390 179.284 176.870 0.039 0.000 1.077 311 L CA 1.954 56.813 54.840 0.032 0.000 0.769 311 L CB -0.386 41.704 42.059 0.052 0.000 0.890 311 L HN 0.753 nan 8.230 nan 0.000 0.435 312 N N -0.999 117.747 118.700 0.077 0.000 2.205 312 N HA -0.242 4.498 4.740 -0.000 0.000 0.186 312 N C 1.295 176.830 175.510 0.042 0.000 1.015 312 N CA 1.809 54.887 53.050 0.048 0.000 0.862 312 N CB -0.577 37.927 38.487 0.029 0.000 0.986 312 N HN 0.346 nan 8.380 nan 0.000 0.429 313 D N 0.837 121.262 120.400 0.042 0.000 2.123 313 D HA -0.059 4.581 4.640 -0.000 0.000 0.200 313 D C 2.012 178.298 176.300 -0.024 0.000 0.976 313 D CA 0.684 54.694 54.000 0.017 0.000 0.831 313 D CB -0.179 40.627 40.800 0.010 0.000 0.974 313 D HN 0.416 nan 8.370 nan 0.000 0.469 314 Q N 0.051 119.775 119.800 -0.127 0.000 2.197 314 Q HA -0.124 4.216 4.340 -0.000 0.000 0.207 314 Q C 2.235 178.311 176.000 0.126 0.000 0.984 314 Q CA 0.882 56.590 55.803 -0.158 0.000 0.869 314 Q CB 0.140 28.724 28.738 -0.258 0.000 0.906 314 Q HN 0.162 nan 8.270 nan 0.000 0.426 315 V N 0.417 120.374 119.914 0.070 0.000 2.323 315 V HA -0.248 3.872 4.120 -0.000 0.000 0.244 315 V C 2.634 178.764 176.094 0.059 0.000 1.041 315 V CA 2.061 64.399 62.300 0.064 0.000 1.025 315 V CB -1.078 30.765 31.823 0.034 0.000 0.656 315 V HN 0.617 nan 8.190 nan 0.000 0.451 316 T N -0.971 113.636 114.554 0.087 0.000 2.720 316 T HA -0.204 4.146 4.350 -0.000 0.000 0.268 316 T C 1.906 176.732 174.700 0.209 0.000 1.037 316 T CA 1.765 63.960 62.100 0.158 0.000 1.144 316 T CB -0.498 68.490 68.868 0.200 0.000 0.864 316 T HN 0.348 nan 8.240 nan 0.000 0.444 317 L N 0.115 121.452 121.223 0.190 0.000 2.027 317 L HA 0.172 4.512 4.340 -0.000 0.000 0.206 317 L C 1.927 178.894 176.870 0.161 0.000 1.074 317 L CA 0.991 55.962 54.840 0.219 0.000 0.745 317 L CB -0.447 41.791 42.059 0.298 0.000 0.898 317 L HN 0.289 nan 8.230 nan 0.000 0.433 318 L N 0.744 122.055 121.223 0.146 0.000 2.803 318 L HA -0.025 4.315 4.340 -0.000 0.000 0.241 318 L C 1.289 178.125 176.870 -0.057 0.000 1.404 318 L CA 0.442 55.310 54.840 0.047 0.000 1.211 318 L CB -0.314 41.788 42.059 0.071 0.000 1.585 318 L HN 0.274 nan 8.230 nan 0.000 0.430 319 K N -1.659 118.674 120.400 -0.111 0.000 2.824 319 K HA 0.012 4.332 4.320 -0.000 0.000 0.178 319 K C 0.900 177.222 176.600 -0.463 0.000 1.749 319 K CA -0.046 56.043 56.287 -0.329 0.000 1.342 319 K CB 0.268 32.482 32.500 -0.477 0.000 1.902 319 K HN 0.061 nan 8.250 nan 0.000 0.618 320 Y N -0.266 120.031 120.300 -0.005 0.000 2.481 320 Y HA 0.338 4.888 4.550 -0.000 0.000 0.258 320 Y C 1.901 177.801 175.900 -0.001 0.000 1.103 320 Y CA 0.924 59.023 58.100 -0.001 0.000 1.287 320 Y CB 1.192 39.658 38.460 0.010 0.000 1.108 320 Y HN 0.237 nan 8.280 nan 0.000 0.529 321 G N -1.628 107.226 108.800 0.089 0.000 2.850 321 G HA2 -0.005 3.955 3.960 -0.000 0.000 0.211 321 G HA3 -0.005 3.955 3.960 -0.000 0.000 0.211 321 G C 1.511 176.380 174.900 -0.052 0.000 1.124 321 G CA 0.331 45.452 45.100 0.034 0.000 0.769 321 G HN 0.172 nan 8.290 nan 0.000 0.535 322 V N 0.720 120.572 119.914 -0.105 0.000 2.407 322 V HA -0.182 3.938 4.120 -0.000 0.000 0.248 322 V C 2.473 178.334 176.094 -0.388 0.000 1.055 322 V CA 2.193 64.362 62.300 -0.219 0.000 1.049 322 V CB -0.424 31.246 31.823 -0.254 0.000 0.662 322 V HN 0.516 nan 8.190 nan 0.000 0.455 323 H N -0.513 118.349 119.070 -0.346 0.000 2.428 323 H HA -0.052 4.504 4.556 -0.000 0.000 0.296 323 H C 2.319 177.240 175.328 -0.678 0.000 1.062 323 H CA 1.580 57.240 56.048 -0.646 0.000 1.350 323 H CB 0.126 29.584 29.762 -0.507 0.000 1.403 323 H HN 0.492 nan 8.280 nan 0.000 0.533 324 E N 0.267 120.362 120.200 -0.176 0.000 2.051 324 E HA -0.175 4.175 4.350 -0.000 0.000 0.192 324 E C 2.377 178.885 176.600 -0.154 0.000 0.991 324 E CA 0.847 57.190 56.400 -0.095 0.000 0.799 324 E CB -0.055 29.624 29.700 -0.036 0.000 0.748 324 E HN 0.496 nan 8.360 nan 0.000 0.449 325 A N 1.231 123.952 122.820 -0.164 0.000 1.845 325 A HA -0.207 4.112 4.320 -0.000 0.000 0.215 325 A C 2.195 179.648 177.584 -0.219 0.000 1.195 325 A CA 1.264 53.219 52.037 -0.136 0.000 0.616 325 A CB -0.788 18.153 19.000 -0.099 0.000 0.832 325 A HN 0.198 nan 8.150 nan 0.000 0.443 326 I N -1.337 119.022 120.570 -0.352 0.000 2.236 326 I HA -0.304 3.866 4.170 -0.000 0.000 0.249 326 I C 1.913 177.827 176.117 -0.339 0.000 1.102 326 I CA 1.462 62.507 61.300 -0.427 0.000 1.365 326 I CB -0.280 37.330 38.000 -0.650 0.000 1.051 326 I HN 0.330 nan 8.210 nan 0.000 0.420 327 F N 0.147 119.953 119.950 -0.239 0.000 2.615 327 F HA 0.082 4.608 4.527 -0.000 0.000 0.297 327 F C 2.331 177.903 175.800 -0.379 0.000 1.124 327 F CA 0.539 58.338 58.000 -0.336 0.000 1.451 327 F CB -1.017 37.719 39.000 -0.439 0.000 1.103 327 F HN -0.023 nan 8.300 nan 0.000 0.569 328 A N -0.272 122.454 122.820 -0.157 0.000 1.935 328 A HA -0.058 4.262 4.320 -0.000 0.000 0.214 328 A C 2.183 179.687 177.584 -0.133 0.000 1.178 328 A CA 0.931 52.832 52.037 -0.227 0.000 0.640 328 A CB -0.496 18.512 19.000 0.014 0.000 0.825 328 A HN 0.255 nan 8.150 nan 0.000 0.447 329 M N -0.487 119.048 119.600 -0.107 0.000 2.254 329 M HA 0.028 4.507 4.480 -0.000 0.000 0.265 329 M C 2.087 178.351 176.300 -0.058 0.000 1.066 329 M CA 0.764 56.001 55.300 -0.105 0.000 1.123 329 M CB -0.380 32.068 32.600 -0.252 0.000 1.388 329 M HN 0.407 nan 8.290 nan 0.000 0.425 330 L N 0.918 122.107 121.223 -0.058 0.000 2.129 330 L HA -0.224 4.115 4.340 -0.000 0.000 0.212 330 L C 2.492 179.351 176.870 -0.019 0.000 1.087 330 L CA 1.942 56.755 54.840 -0.045 0.000 0.757 330 L CB -0.593 41.446 42.059 -0.034 0.000 0.896 330 L HN 0.300 nan 8.230 nan 0.000 0.434 331 A N -0.860 121.987 122.820 0.044 0.000 1.933 331 A HA -0.180 4.140 4.320 -0.000 0.000 0.218 331 A C 2.338 180.000 177.584 0.130 0.000 1.175 331 A CA 1.808 53.922 52.037 0.129 0.000 0.628 331 A CB -0.549 18.628 19.000 0.295 0.000 0.814 331 A HN 0.571 nan 8.150 nan 0.000 0.444 332 S N -0.021 115.747 115.700 0.113 0.000 2.399 332 S HA -0.132 4.338 4.470 -0.000 0.000 0.231 332 S C 1.571 176.226 174.600 0.090 0.000 1.022 332 S CA 1.487 59.748 58.200 0.102 0.000 0.983 332 S CB -0.518 62.731 63.200 0.082 0.000 0.803 332 S HN 0.847 nan 8.310 nan 0.000 0.480 333 I N -1.589 119.022 120.570 0.069 0.000 3.904 333 I HA 0.404 4.574 4.170 -0.000 0.000 0.333 333 I C 0.020 176.208 176.117 0.118 0.000 1.361 333 I CA -0.254 61.097 61.300 0.086 0.000 1.116 333 I CB 0.247 38.278 38.000 0.051 0.000 1.028 333 I HN -0.061 nan 8.210 nan 0.000 0.398 334 V N 1.880 121.863 119.914 0.115 0.000 2.994 334 V HA 0.514 4.634 4.120 -0.000 0.000 0.318 334 V C -0.666 175.600 176.094 0.286 0.000 1.085 334 V CA -0.452 61.947 62.300 0.164 0.000 0.998 334 V CB 2.239 34.039 31.823 -0.038 0.000 1.063 334 V HN 0.675 nan 8.190 nan 0.000 0.447 335 N N 0.836 119.805 118.700 0.449 0.000 2.647 335 N HA 0.319 5.059 4.740 -0.000 0.000 0.266 335 N C 0.557 176.296 175.510 0.382 0.000 1.373 335 N CA -0.598 52.678 53.050 0.376 0.000 0.807 335 N CB 1.466 40.193 38.487 0.401 0.000 1.513 335 N HN 0.470 nan 8.380 nan 0.000 0.505 336 K N -0.361 120.179 120.400 0.233 0.000 2.113 336 K HA -0.149 4.171 4.320 -0.000 0.000 0.208 336 K C -0.093 176.543 176.600 0.061 0.000 1.047 336 K CA 1.915 58.292 56.287 0.150 0.000 0.928 336 K CB -0.119 32.438 32.500 0.095 0.000 0.716 336 K HN 0.613 nan 8.250 nan 0.000 0.446 337 D N -1.029 119.444 120.400 0.122 0.000 2.355 337 D HA 0.102 4.742 4.640 -0.000 0.000 0.206 337 D C 0.853 177.163 176.300 0.016 0.000 1.010 337 D CA 0.790 54.827 54.000 0.063 0.000 0.875 337 D CB 1.149 42.039 40.800 0.149 0.000 0.966 337 D HN 0.405 nan 8.370 nan 0.000 0.512 338 G N 0.473 109.394 108.800 0.202 0.000 2.578 338 G HA2 0.515 4.475 3.960 -0.000 0.000 0.302 338 G HA3 0.515 4.475 3.960 -0.000 0.000 0.302 338 G C -1.986 172.931 174.900 0.030 0.000 1.243 338 G CA -0.572 44.432 45.100 -0.160 0.000 0.843 338 G HN 0.141 nan 8.290 nan 0.000 0.486 339 L N -1.605 119.286 121.223 -0.553 0.000 2.518 339 L HA 0.824 5.164 4.340 -0.000 0.000 0.257 339 L C -1.338 175.470 176.870 -0.102 0.000 0.980 339 L CA -1.083 53.705 54.840 -0.087 0.000 0.837 339 L CB 1.798 43.903 42.059 0.075 0.000 1.410 339 L HN 0.529 nan 8.230 nan 0.000 0.410 340 L N 3.345 124.674 121.223 0.177 0.000 2.397 340 L HA 0.692 5.031 4.340 -0.000 0.000 0.271 340 L C -0.049 176.907 176.870 0.144 0.000 1.148 340 L CA -0.452 54.513 54.840 0.209 0.000 0.825 340 L CB 1.489 43.667 42.059 0.198 0.000 1.117 340 L HN 0.673 nan 8.230 nan 0.000 0.456 341 V N 0.285 120.309 119.914 0.183 0.000 3.159 341 V HA 0.858 4.978 4.120 -0.000 0.000 0.308 341 V C 0.016 176.281 176.094 0.284 0.000 1.190 341 V CA -0.806 61.641 62.300 0.246 0.000 1.037 341 V CB 1.501 33.526 31.823 0.338 0.000 1.060 341 V HN 1.012 nan 8.190 nan 0.000 0.437 342 A N 1.518 124.567 122.820 0.381 0.000 2.183 342 A HA -0.202 4.118 4.320 -0.000 0.000 0.278 342 A C 0.691 178.340 177.584 0.108 0.000 1.404 342 A CA 1.205 53.428 52.037 0.311 0.000 0.737 342 A CB -2.534 16.553 19.000 0.146 0.000 1.172 342 A HN 2.073 nan 8.150 nan 0.000 0.338 343 N N -1.481 117.278 118.700 0.097 0.000 2.702 343 N HA -0.130 4.610 4.740 -0.000 0.000 0.255 343 N C 1.407 176.923 175.510 0.010 0.000 0.983 343 N CA 1.917 54.994 53.050 0.044 0.000 0.768 343 N CB -0.832 37.672 38.487 0.027 0.000 0.918 343 N HN 2.481 nan 8.380 nan 0.000 0.540 344 G N -1.695 107.118 108.800 0.022 0.000 2.234 344 G HA2 -0.413 3.547 3.960 -0.000 0.000 0.260 344 G HA3 -0.413 3.547 3.960 -0.000 0.000 0.260 344 G C 0.993 175.817 174.900 -0.127 0.000 0.987 344 G CA 0.972 46.061 45.100 -0.019 0.000 0.625 344 G HN 0.552 nan 8.290 nan 0.000 0.532 345 S N 0.195 115.810 115.700 -0.142 0.000 2.359 345 S HA 0.218 4.687 4.470 -0.000 0.000 0.223 345 S C 1.639 175.962 174.600 -0.461 0.000 1.039 345 S CA 2.345 60.358 58.200 -0.312 0.000 1.042 345 S CB -0.482 62.621 63.200 -0.161 0.000 0.915 345 S HN 1.771 nan 8.310 nan 0.000 0.439 346 G N -0.928 107.795 108.800 -0.130 0.000 2.552 346 G HA2 0.586 4.546 3.960 -0.000 0.000 0.324 346 G HA3 0.586 4.546 3.960 -0.000 0.000 0.324 346 G C -1.496 173.511 174.900 0.178 0.000 1.217 346 G CA -0.722 44.387 45.100 0.014 0.000 0.989 346 G HN 0.358 nan 8.290 nan 0.000 0.490 347 F N 1.234 121.227 119.950 0.070 0.000 3.034 347 F HA 0.409 4.935 4.527 -0.000 0.000 0.371 347 F C -0.614 175.287 175.800 0.167 0.000 1.233 347 F CA -0.786 57.276 58.000 0.103 0.000 1.134 347 F CB 1.371 40.398 39.000 0.044 0.000 1.495 347 F HN 0.311 nan 8.300 nan 0.000 0.563 348 V N 4.217 124.031 119.914 -0.167 0.000 2.455 348 V HA 0.241 4.360 4.120 -0.000 0.000 0.273 348 V C 0.768 176.701 176.094 -0.269 0.000 1.045 348 V CA -0.158 62.123 62.300 -0.032 0.000 0.976 348 V CB 0.762 32.683 31.823 0.164 0.000 0.993 348 V HN 0.790 nan 8.190 nan 0.000 0.475 349 T N 2.277 116.796 114.554 -0.059 0.000 2.856 349 T HA 0.153 4.502 4.350 -0.000 0.000 0.306 349 T C 1.128 175.833 174.700 0.008 0.000 1.062 349 T CA -0.143 61.934 62.100 -0.037 0.000 1.083 349 T CB 0.921 69.887 68.868 0.164 0.000 0.984 349 T HN 0.668 nan 8.240 nan 0.000 0.542 350 R N 0.877 121.288 120.500 -0.150 0.000 2.092 350 R HA -0.127 4.213 4.340 -0.000 0.000 0.231 350 R C 2.453 178.694 176.300 -0.098 0.000 1.119 350 R CA 1.932 57.847 56.100 -0.308 0.000 0.970 350 R CB -0.317 29.561 30.300 -0.704 0.000 0.864 350 R HN 0.970 nan 8.270 nan 0.000 0.440 351 E N -0.438 119.758 120.200 -0.007 0.000 2.077 351 E HA -0.237 4.113 4.350 -0.000 0.000 0.193 351 E C 1.811 178.488 176.600 0.129 0.000 0.989 351 E CA 1.213 57.646 56.400 0.056 0.000 0.800 351 E CB -0.677 29.079 29.700 0.094 0.000 0.746 351 E HN 0.339 nan 8.360 nan 0.000 0.452 352 F N 2.122 122.098 119.950 0.043 0.000 2.075 352 F HA -0.085 4.442 4.527 0.000 0.000 0.297 352 F C 1.952 177.786 175.800 0.057 0.000 1.113 352 F CA 1.392 59.429 58.000 0.063 0.000 1.218 352 F CB -0.433 38.622 39.000 0.092 0.000 0.984 352 F HN -0.028 nan 8.300 nan 0.000 0.472 353 L N 0.864 122.015 121.223 -0.119 0.000 2.043 353 L HA -0.256 4.083 4.340 -0.000 0.000 0.212 353 L C 2.589 179.377 176.870 -0.136 0.000 1.075 353 L CA 2.020 56.744 54.840 -0.194 0.000 0.752 353 L CB -0.825 41.253 42.059 0.030 0.000 0.891 353 L HN 0.230 nan 8.230 nan 0.000 0.432 354 R N -0.101 120.363 120.500 -0.061 0.000 2.323 354 R HA -0.017 4.323 4.340 -0.000 0.000 0.198 354 R C 1.520 177.796 176.300 -0.040 0.000 0.988 354 R CA 1.010 57.091 56.100 -0.032 0.000 1.041 354 R CB -0.418 29.873 30.300 -0.014 0.000 0.926 354 R HN 0.350 nan 8.270 nan 0.000 0.476 355 S N -0.258 115.396 115.700 -0.076 0.000 2.582 355 S HA 0.186 4.656 4.470 -0.000 0.000 0.234 355 S C 0.403 174.956 174.600 -0.078 0.000 0.961 355 S CA -0.661 57.512 58.200 -0.045 0.000 0.953 355 S CB 0.018 63.224 63.200 0.010 0.000 0.800 355 S HN 0.039 nan 8.310 nan 0.000 0.471 356 L N 1.774 122.934 121.223 -0.106 0.000 2.567 356 L HA 0.492 4.831 4.340 -0.000 0.000 0.238 356 L C 1.139 178.016 176.870 0.011 0.000 1.168 356 L CA -0.680 54.117 54.840 -0.071 0.000 0.817 356 L CB -0.044 41.968 42.059 -0.078 0.000 1.409 356 L HN 0.212 nan 8.230 nan 0.000 0.502 357 R N 0.439 120.989 120.500 0.082 0.000 2.522 357 R HA -0.085 4.255 4.340 -0.000 0.000 0.284 357 R C 1.085 177.401 176.300 0.026 0.000 1.032 357 R CA -0.042 56.109 56.100 0.086 0.000 1.049 357 R CB 0.497 30.916 30.300 0.198 0.000 0.956 357 R HN 0.379 nan 8.270 nan 0.000 0.422 358 K N 5.677 126.058 120.400 -0.031 0.000 2.148 358 K HA -0.189 4.131 4.320 -0.000 0.000 0.213 358 K C -1.054 175.461 176.600 -0.142 0.000 1.050 358 K CA 2.209 58.453 56.287 -0.071 0.000 0.932 358 K CB -0.889 31.567 32.500 -0.073 0.000 0.717 358 K HN 0.478 nan 8.250 nan 0.000 0.462 359 P HA -0.158 nan 4.420 nan 0.000 0.212 359 P C 1.269 178.311 177.300 -0.430 0.000 1.180 359 P CA 1.621 64.443 63.100 -0.463 0.000 0.906 359 P CB -0.304 30.913 31.700 -0.804 0.000 0.782 360 F N 0.311 120.168 119.950 -0.156 0.000 2.250 360 F HA -0.103 4.424 4.527 -0.000 0.000 0.301 360 F C 2.770 178.531 175.800 -0.066 0.000 1.077 360 F CA 1.057 58.978 58.000 -0.132 0.000 1.348 360 F CB -1.226 37.702 39.000 -0.120 0.000 1.040 360 F HN -0.054 nan 8.300 nan 0.000 0.509 361 S N 0.051 115.793 115.700 0.069 0.000 2.368 361 S HA -0.195 4.275 4.470 -0.000 0.000 0.225 361 S C 1.309 175.922 174.600 0.021 0.000 1.030 361 S CA 1.711 59.927 58.200 0.027 0.000 0.999 361 S CB -0.439 62.758 63.200 -0.003 0.000 0.844 361 S HN 0.560 nan 8.310 nan 0.000 0.459 362 D N 0.674 121.069 120.400 -0.008 0.000 2.358 362 D HA 0.087 4.727 4.640 -0.000 0.000 0.224 362 D C 1.133 177.438 176.300 0.009 0.000 1.123 362 D CA -0.078 53.920 54.000 -0.003 0.000 0.833 362 D CB -0.485 40.298 40.800 -0.030 0.000 0.946 362 D HN 0.620 nan 8.370 nan 0.000 0.505 363 I N -3.635 116.957 120.570 0.037 0.000 3.968 363 I HA 0.352 4.522 4.170 -0.000 0.000 0.328 363 I C 1.240 177.445 176.117 0.146 0.000 1.290 363 I CA -0.156 61.191 61.300 0.078 0.000 1.163 363 I CB 0.220 38.262 38.000 0.070 0.000 1.024 363 I HN -0.039 nan 8.210 nan 0.000 0.413 364 I N 0.256 120.902 120.570 0.126 0.000 4.187 364 I HA 0.126 4.296 4.170 -0.000 0.000 0.326 364 I C 2.204 178.415 176.117 0.157 0.000 1.302 364 I CA 0.287 61.667 61.300 0.132 0.000 1.196 364 I CB 0.191 38.291 38.000 0.167 0.000 1.095 364 I HN 0.056 nan 8.210 nan 0.000 0.411 365 E N 1.522 121.808 120.200 0.142 0.000 2.072 365 E HA -0.111 4.239 4.350 -0.000 0.000 0.191 365 E C -0.716 175.966 176.600 0.136 0.000 0.985 365 E CA 1.279 57.777 56.400 0.164 0.000 0.801 365 E CB -0.966 28.788 29.700 0.092 0.000 0.750 365 E HN 0.372 nan 8.360 nan 0.000 0.452 366 P HA -0.132 nan 4.420 nan 0.000 0.218 366 P C 1.126 178.436 177.300 0.016 0.000 1.149 366 P CA 1.408 64.526 63.100 0.031 0.000 0.817 366 P CB 0.026 31.714 31.700 -0.020 0.000 0.785 367 K N -1.310 119.044 120.400 -0.076 0.000 2.057 367 K HA -0.061 4.259 4.320 -0.000 0.000 0.206 367 K C 2.015 178.604 176.600 -0.017 0.000 1.050 367 K CA 1.202 57.391 56.287 -0.163 0.000 0.935 367 K CB -1.302 31.006 32.500 -0.321 0.000 0.715 367 K HN 0.186 nan 8.250 nan 0.000 0.439 368 F N 2.277 122.253 119.950 0.043 0.000 2.102 368 F HA -0.129 4.398 4.527 -0.000 0.000 0.298 368 F C 2.545 178.397 175.800 0.088 0.000 1.105 368 F CA 1.290 59.332 58.000 0.070 0.000 1.239 368 F CB -0.377 38.653 39.000 0.050 0.000 0.991 368 F HN 0.147 nan 8.300 nan 0.000 0.474 369 E N -0.862 119.505 120.200 0.277 0.000 2.130 369 E HA -0.290 4.060 4.350 -0.000 0.000 0.196 369 E C 2.105 178.807 176.600 0.170 0.000 0.998 369 E CA 1.549 58.059 56.400 0.184 0.000 0.806 369 E CB -0.330 29.452 29.700 0.137 0.000 0.738 369 E HN 0.403 nan 8.360 nan 0.000 0.459 370 F N 0.436 120.408 119.950 0.036 0.000 2.128 370 F HA -0.011 4.516 4.527 -0.000 0.000 0.295 370 F C 2.020 177.856 175.800 0.059 0.000 1.100 370 F CA 1.315 59.326 58.000 0.019 0.000 1.260 370 F CB -0.434 38.532 39.000 -0.057 0.000 1.009 370 F HN -0.000 nan 8.300 nan 0.000 0.476 371 A N 0.001 122.996 122.820 0.291 0.000 1.940 371 A HA -0.127 4.193 4.320 -0.000 0.000 0.219 371 A C 2.264 179.933 177.584 0.141 0.000 1.176 371 A CA 1.925 54.093 52.037 0.218 0.000 0.631 371 A CB -1.416 17.663 19.000 0.133 0.000 0.814 371 A HN 0.294 nan 8.150 nan 0.000 0.446 372 V N 0.206 120.201 119.914 0.135 0.000 2.287 372 V HA -0.304 3.816 4.120 -0.000 0.000 0.248 372 V C 2.425 178.534 176.094 0.025 0.000 1.053 372 V CA 2.465 64.828 62.300 0.105 0.000 1.027 372 V CB -0.698 31.196 31.823 0.118 0.000 0.646 372 V HN 0.583 nan 8.190 nan 0.000 0.447 373 K N -0.941 119.437 120.400 -0.037 0.000 2.103 373 K HA -0.100 4.219 4.320 -0.000 0.000 0.204 373 K C 2.094 178.617 176.600 -0.129 0.000 1.052 373 K CA 1.368 57.599 56.287 -0.093 0.000 0.945 373 K CB -0.300 32.121 32.500 -0.131 0.000 0.722 373 K HN 0.384 nan 8.250 nan 0.000 0.443 374 F N 3.045 122.782 119.950 -0.356 0.000 2.075 374 F HA -0.155 4.372 4.527 -0.000 0.000 0.297 374 F C 1.642 177.329 175.800 -0.187 0.000 1.113 374 F CA 1.418 59.213 58.000 -0.343 0.000 1.218 374 F CB -0.241 38.537 39.000 -0.371 0.000 0.984 374 F HN 0.009 nan 8.300 nan 0.000 0.472 375 N N 0.566 119.250 118.700 -0.028 0.000 2.585 375 N HA -0.101 4.638 4.740 -0.000 0.000 0.188 375 N C 1.687 177.120 175.510 -0.127 0.000 1.102 375 N CA 0.906 53.909 53.050 -0.078 0.000 0.920 375 N CB -0.442 38.070 38.487 0.042 0.000 0.963 375 N HN 0.419 nan 8.380 nan 0.000 0.447 376 A N 0.030 122.763 122.820 -0.145 0.000 2.016 376 A HA 0.024 4.344 4.320 -0.000 0.000 0.217 376 A C 1.904 179.382 177.584 -0.176 0.000 1.162 376 A CA 0.444 52.407 52.037 -0.124 0.000 0.662 376 A CB -0.141 18.801 19.000 -0.097 0.000 0.812 376 A HN 0.109 nan 8.150 nan 0.000 0.450 377 L N -0.287 120.760 121.223 -0.292 0.000 2.456 377 L HA -0.039 4.301 4.340 -0.000 0.000 0.224 377 L C 0.367 177.059 176.870 -0.298 0.000 1.148 377 L CA 1.106 55.742 54.840 -0.340 0.000 0.825 377 L CB -1.034 40.702 42.059 -0.538 0.000 0.937 377 L HN 0.535 nan 8.230 nan 0.000 0.450 378 E N -0.468 119.591 120.200 -0.236 0.000 2.271 378 E HA -0.219 4.131 4.350 -0.000 0.000 0.223 378 E C -0.349 176.190 176.600 -0.102 0.000 1.223 378 E CA 0.032 56.361 56.400 -0.118 0.000 0.704 378 E CB -1.791 27.894 29.700 -0.026 0.000 1.194 378 E HN 0.359 nan 8.360 nan 0.000 0.375 379 L N 1.064 122.150 121.223 -0.228 0.000 2.421 379 L HA 0.397 4.737 4.340 -0.000 0.000 0.263 379 L C 0.923 177.772 176.870 -0.036 0.000 1.122 379 L CA -0.533 54.200 54.840 -0.179 0.000 0.804 379 L CB 0.554 42.411 42.059 -0.338 0.000 1.150 379 L HN 0.199 nan 8.230 nan 0.000 0.457 380 D N -1.519 118.897 120.400 0.027 0.000 2.506 380 D HA 0.153 4.793 4.640 -0.000 0.000 0.254 380 D C 0.157 176.432 176.300 -0.041 0.000 1.089 380 D CA -0.634 53.380 54.000 0.023 0.000 1.050 380 D CB 0.706 41.529 40.800 0.040 0.000 1.221 380 D HN 0.349 nan 8.370 nan 0.000 0.589 381 D N -0.575 119.813 120.400 -0.019 0.000 2.144 381 D HA -0.161 4.479 4.640 -0.000 0.000 0.199 381 D C 1.908 177.952 176.300 -0.427 0.000 0.984 381 D CA 1.816 55.734 54.000 -0.137 0.000 0.834 381 D CB -0.129 40.814 40.800 0.238 0.000 0.955 381 D HN 0.488 nan 8.370 nan 0.000 0.465 382 S N 1.210 116.586 115.700 -0.540 0.000 2.402 382 S HA -0.153 4.317 4.470 -0.000 0.000 0.229 382 S C 1.462 175.693 174.600 -0.615 0.000 1.021 382 S CA 1.015 58.596 58.200 -1.030 0.000 0.974 382 S CB -0.069 62.581 63.200 -0.917 0.000 0.800 382 S HN 0.051 nan 8.310 nan 0.000 0.484 383 D N 2.195 122.415 120.400 -0.301 0.000 2.123 383 D HA 0.046 4.685 4.640 -0.000 0.000 0.200 383 D C 2.058 178.266 176.300 -0.154 0.000 0.976 383 D CA 0.922 54.804 54.000 -0.197 0.000 0.831 383 D CB -0.574 40.211 40.800 -0.025 0.000 0.974 383 D HN 0.399 nan 8.370 nan 0.000 0.469 384 L N 0.950 122.064 121.223 -0.182 0.000 2.131 384 L HA -0.117 4.223 4.340 -0.000 0.000 0.210 384 L C 2.565 179.353 176.870 -0.136 0.000 1.092 384 L CA 0.903 55.692 54.840 -0.085 0.000 0.759 384 L CB -0.494 41.520 42.059 -0.074 0.000 0.903 384 L HN -0.028 nan 8.230 nan 0.000 0.435 385 A N 0.438 123.003 122.820 -0.426 0.000 1.883 385 A HA -0.185 4.135 4.320 -0.000 0.000 0.217 385 A C 2.277 179.931 177.584 0.117 0.000 1.186 385 A CA 1.570 53.486 52.037 -0.201 0.000 0.624 385 A CB -0.702 18.220 19.000 -0.130 0.000 0.822 385 A HN 0.348 nan 8.150 nan 0.000 0.444 386 L N -2.368 118.854 121.223 -0.001 0.000 2.017 386 L HA -0.147 4.193 4.340 -0.000 0.000 0.208 386 L C 2.493 179.466 176.870 0.171 0.000 1.073 386 L CA 1.601 56.477 54.840 0.061 0.000 0.745 386 L CB -0.528 41.503 42.059 -0.047 0.000 0.894 386 L HN 0.486 nan 8.230 nan 0.000 0.432 387 F N 0.589 120.561 119.950 0.037 0.000 2.069 387 F HA -0.274 4.252 4.527 -0.000 0.000 0.298 387 F C 2.267 178.124 175.800 0.096 0.000 1.113 387 F CA 1.570 59.617 58.000 0.078 0.000 1.214 387 F CB -0.138 38.923 39.000 0.100 0.000 0.978 387 F HN -0.119 nan 8.300 nan 0.000 0.474 388 I N 0.689 121.412 120.570 0.255 0.000 2.163 388 I HA -0.289 3.880 4.170 -0.000 0.000 0.243 388 I C 2.661 178.897 176.117 0.198 0.000 1.085 388 I CA 1.680 63.077 61.300 0.161 0.000 1.347 388 I CB -1.306 36.758 38.000 0.108 0.000 1.044 388 I HN 0.206 nan 8.210 nan 0.000 0.408 389 A N 0.015 123.036 122.820 0.334 0.000 1.940 389 A HA -0.166 4.154 4.320 -0.000 0.000 0.219 389 A C 2.489 180.139 177.584 0.110 0.000 1.176 389 A CA 1.965 54.163 52.037 0.267 0.000 0.631 389 A CB -1.069 18.073 19.000 0.237 0.000 0.814 389 A HN 0.434 nan 8.150 nan 0.000 0.446 390 A N 0.270 123.121 122.820 0.051 0.000 1.930 390 A HA -0.007 4.312 4.320 -0.000 0.000 0.217 390 A C 2.040 179.583 177.584 -0.067 0.000 1.175 390 A CA 1.538 53.572 52.037 -0.005 0.000 0.627 390 A CB -0.642 18.329 19.000 -0.048 0.000 0.815 390 A HN 1.124 nan 8.150 nan 0.000 0.443 391 I N -1.954 118.523 120.570 -0.155 0.000 2.830 391 I HA -0.070 4.100 4.170 -0.000 0.000 0.263 391 I C 1.671 177.771 176.117 -0.030 0.000 1.230 391 I CA 1.069 62.285 61.300 -0.141 0.000 1.480 391 I CB -0.125 37.739 38.000 -0.226 0.000 1.095 391 I HN 0.244 nan 8.210 nan 0.000 0.455 392 I N 0.647 121.226 120.570 0.015 0.000 2.270 392 I HA -0.054 4.116 4.170 -0.000 0.000 0.239 392 I C 1.182 177.358 176.117 0.099 0.000 1.080 392 I CA 0.807 62.136 61.300 0.047 0.000 1.383 392 I CB -0.544 37.464 38.000 0.013 0.000 1.097 392 I HN 0.139 nan 8.210 nan 0.000 0.420 393 L N 2.445 123.735 121.223 0.110 0.000 2.391 393 L HA 0.073 4.412 4.340 -0.000 0.000 0.249 393 L C -0.063 176.867 176.870 0.100 0.000 1.308 393 L CA -0.220 54.712 54.840 0.154 0.000 1.209 393 L CB 0.006 42.173 42.059 0.179 0.000 1.401 393 L HN 0.331 nan 8.230 nan 0.000 0.416 394 C N 1.108 120.459 119.300 0.085 0.000 2.271 394 C HA 0.511 4.971 4.460 -0.000 0.000 0.323 394 C C 1.825 176.846 174.990 0.052 0.000 1.245 394 C CA -0.656 58.394 59.018 0.054 0.000 1.548 394 C CB 0.265 28.026 27.740 0.036 0.000 2.214 394 C HN 0.886 nan 8.230 nan 0.000 0.477 395 G N 3.138 111.963 108.800 0.042 0.000 2.498 395 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.219 395 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.219 395 G C 0.836 175.743 174.900 0.012 0.000 1.119 395 G CA 0.687 45.805 45.100 0.031 0.000 0.766 395 G HN 0.903 nan 8.290 nan 0.000 0.552 396 D N 0.569 120.972 120.400 0.005 0.000 2.323 396 D HA 0.040 4.680 4.640 -0.000 0.000 0.239 396 D C 0.585 176.855 176.300 -0.050 0.000 1.129 396 D CA 0.114 54.103 54.000 -0.018 0.000 0.865 396 D CB 0.344 41.135 40.800 -0.015 0.000 0.913 396 D HN 0.108 nan 8.370 nan 0.000 0.517 397 R N 1.533 122.008 120.500 -0.042 0.000 2.441 397 R HA 0.283 4.623 4.340 -0.000 0.000 0.284 397 R C -2.392 173.783 176.300 -0.209 0.000 1.070 397 R CA -2.062 53.969 56.100 -0.116 0.000 1.047 397 R CB -0.386 29.930 30.300 0.027 0.000 1.016 397 R HN -0.067 nan 8.270 nan 0.000 0.477 398 P HA 0.092 nan 4.420 nan 0.000 0.267 398 P C 0.605 177.789 177.300 -0.194 0.000 1.209 398 P CA 0.529 63.395 63.100 -0.389 0.000 0.763 398 P CB 0.563 31.898 31.700 -0.608 0.000 0.816 399 G N 2.539 111.295 108.800 -0.073 0.000 2.176 399 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.253 399 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.253 399 G C 0.075 174.987 174.900 0.020 0.000 0.979 399 G CA -0.527 44.574 45.100 0.003 0.000 0.641 399 G HN 0.520 nan 8.290 nan 0.000 0.530 400 L N 0.501 121.728 121.223 0.007 0.000 2.540 400 L HA 0.286 4.626 4.340 -0.000 0.000 0.276 400 L C 1.968 178.846 176.870 0.012 0.000 1.212 400 L CA 0.506 55.361 54.840 0.024 0.000 0.893 400 L CB 0.842 42.912 42.059 0.018 0.000 1.138 400 L HN 0.463 nan 8.230 nan 0.000 0.491 401 M N 3.777 123.387 119.600 0.017 0.000 2.240 401 M HA -0.061 4.419 4.480 -0.000 0.000 0.257 401 M C 0.917 177.223 176.300 0.010 0.000 1.107 401 M CA 1.355 56.657 55.300 0.004 0.000 1.169 401 M CB 0.172 32.768 32.600 -0.006 0.000 1.307 401 M HN 0.650 nan 8.290 nan 0.000 0.447 402 N N 1.157 119.874 118.700 0.027 0.000 3.234 402 N HA 0.109 4.849 4.740 -0.000 0.000 0.272 402 N C 0.799 176.324 175.510 0.025 0.000 1.254 402 N CA -0.363 52.707 53.050 0.032 0.000 1.087 402 N CB 0.774 39.296 38.487 0.059 0.000 1.356 402 N HN 0.289 nan 8.380 nan 0.000 0.511 403 V N 2.678 122.602 119.914 0.017 0.000 2.490 403 V HA 0.030 4.150 4.120 -0.000 0.000 0.250 403 V C -1.235 174.870 176.094 0.018 0.000 1.061 403 V CA 1.201 63.511 62.300 0.017 0.000 1.064 403 V CB -0.581 31.247 31.823 0.009 0.000 0.670 403 V HN 0.475 nan 8.190 nan 0.000 0.461 404 P HA -0.117 nan 4.420 nan 0.000 0.214 404 P C 1.768 179.078 177.300 0.017 0.000 1.162 404 P CA 1.656 64.765 63.100 0.015 0.000 0.879 404 P CB -0.190 31.517 31.700 0.012 0.000 0.786 405 R N 0.070 120.580 120.500 0.017 0.000 2.096 405 R HA -0.126 4.213 4.340 -0.000 0.000 0.240 405 R C 1.971 178.284 176.300 0.021 0.000 1.139 405 R CA 1.722 57.831 56.100 0.014 0.000 0.952 405 R CB -1.535 28.771 30.300 0.011 0.000 0.854 405 R HN -0.036 nan 8.270 nan 0.000 0.436 406 V N 0.878 120.808 119.914 0.027 0.000 2.261 406 V HA -0.247 3.873 4.120 -0.000 0.000 0.246 406 V C 2.131 178.254 176.094 0.048 0.000 1.047 406 V CA 2.293 64.619 62.300 0.044 0.000 1.015 406 V CB -0.541 31.310 31.823 0.047 0.000 0.642 406 V HN 0.452 nan 8.190 nan 0.000 0.446 407 E N -0.014 120.208 120.200 0.037 0.000 2.086 407 E HA -0.296 4.054 4.350 -0.000 0.000 0.200 407 E C 2.292 178.916 176.600 0.040 0.000 1.012 407 E CA 1.557 57.979 56.400 0.037 0.000 0.812 407 E CB -0.350 29.367 29.700 0.027 0.000 0.743 407 E HN 0.620 nan 8.360 nan 0.000 0.453 408 A N 1.133 123.971 122.820 0.031 0.000 1.858 408 A HA -0.194 4.126 4.320 -0.000 0.000 0.216 408 A C 2.189 179.792 177.584 0.032 0.000 1.190 408 A CA 1.339 53.391 52.037 0.024 0.000 0.617 408 A CB -0.706 18.300 19.000 0.009 0.000 0.827 408 A HN 0.175 nan 8.150 nan 0.000 0.443 409 I N -0.261 120.334 120.570 0.041 0.000 2.248 409 I HA -0.364 3.806 4.170 -0.000 0.000 0.248 409 I C 2.809 178.988 176.117 0.104 0.000 1.107 409 I CA 1.998 63.338 61.300 0.066 0.000 1.373 409 I CB -0.436 37.619 38.000 0.092 0.000 1.055 409 I HN 0.605 nan 8.210 nan 0.000 0.418 410 Q N 1.204 121.062 119.800 0.097 0.000 2.050 410 Q HA -0.302 4.038 4.340 -0.000 0.000 0.202 410 Q C 1.829 177.900 176.000 0.118 0.000 0.980 410 Q CA 2.351 58.219 55.803 0.108 0.000 0.840 410 Q CB -0.141 28.645 28.738 0.081 0.000 0.898 410 Q HN 0.470 nan 8.270 nan 0.000 0.424 411 D N -0.825 119.631 120.400 0.092 0.000 2.123 411 D HA -0.158 4.482 4.640 -0.000 0.000 0.196 411 D C 1.572 177.936 176.300 0.106 0.000 0.992 411 D CA 1.971 56.026 54.000 0.092 0.000 0.833 411 D CB -0.052 40.784 40.800 0.060 0.000 0.954 411 D HN 0.304 nan 8.370 nan 0.000 0.455 412 T N -0.360 114.244 114.554 0.083 0.000 2.777 412 T HA -0.061 4.289 4.350 -0.000 0.000 0.266 412 T C 2.008 176.863 174.700 0.259 0.000 1.040 412 T CA 0.840 62.978 62.100 0.063 0.000 1.141 412 T CB -0.175 68.609 68.868 -0.140 0.000 0.868 412 T HN 0.180 nan 8.240 nan 0.000 0.444 413 I N 0.785 121.548 120.570 0.322 0.000 2.113 413 I HA -0.132 4.038 4.170 -0.000 0.000 0.238 413 I C 2.290 178.585 176.117 0.296 0.000 1.070 413 I CA 1.250 62.777 61.300 0.378 0.000 1.332 413 I CB -0.427 37.730 38.000 0.260 0.000 1.044 413 I HN 0.161 nan 8.210 nan 0.000 0.402 414 L N 0.118 121.491 121.223 0.250 0.000 2.129 414 L HA -0.257 4.083 4.340 -0.000 0.000 0.212 414 L C 2.750 179.787 176.870 0.278 0.000 1.087 414 L CA 1.319 56.349 54.840 0.317 0.000 0.757 414 L CB -0.512 41.732 42.059 0.308 0.000 0.896 414 L HN 0.221 nan 8.230 nan 0.000 0.434 415 R N -0.274 120.343 120.500 0.196 0.000 2.061 415 R HA -0.145 4.194 4.340 -0.000 0.000 0.230 415 R C 2.428 178.873 176.300 0.242 0.000 1.140 415 R CA 1.514 57.692 56.100 0.129 0.000 0.940 415 R CB -0.361 30.038 30.300 0.166 0.000 0.839 415 R HN 0.340 nan 8.270 nan 0.000 0.429 416 A N 1.314 124.357 122.820 0.371 0.000 1.908 416 A HA -0.177 4.143 4.320 -0.000 0.000 0.218 416 A C 2.117 179.906 177.584 0.342 0.000 1.181 416 A CA 1.196 53.492 52.037 0.432 0.000 0.627 416 A CB -0.768 18.561 19.000 0.549 0.000 0.818 416 A HN 0.399 nan 8.150 nan 0.000 0.445 417 L N -0.056 121.340 121.223 0.288 0.000 1.989 417 L HA -0.219 4.121 4.340 -0.000 0.000 0.211 417 L C 2.455 179.500 176.870 0.291 0.000 1.071 417 L CA 2.817 57.828 54.840 0.286 0.000 0.749 417 L CB -0.869 41.385 42.059 0.325 0.000 0.890 417 L HN 0.719 nan 8.230 nan 0.000 0.431 418 E N -0.787 119.489 120.200 0.126 0.000 2.118 418 E HA -0.273 4.076 4.350 -0.000 0.000 0.195 418 E C 2.051 178.562 176.600 -0.148 0.000 0.992 418 E CA 1.409 57.657 56.400 -0.253 0.000 0.804 418 E CB -0.202 28.774 29.700 -1.206 0.000 0.741 418 E HN 0.477 nan 8.360 nan 0.000 0.458 419 F N -0.074 119.889 119.950 0.021 0.000 2.456 419 F HA -0.044 4.483 4.527 -0.000 0.000 0.298 419 F C 2.334 178.187 175.800 0.088 0.000 1.104 419 F CA 0.934 58.957 58.000 0.039 0.000 1.435 419 F CB -0.284 38.743 39.000 0.045 0.000 1.078 419 F HN 0.232 nan 8.300 nan 0.000 0.546 420 H N 0.093 119.296 119.070 0.222 0.000 2.470 420 H HA 0.045 4.601 4.556 -0.000 0.000 0.289 420 H C 1.934 177.343 175.328 0.134 0.000 1.033 420 H CA 1.062 57.197 56.048 0.146 0.000 1.331 420 H CB 0.038 29.865 29.762 0.108 0.000 1.414 420 H HN 0.226 nan 8.280 nan 0.000 0.545 421 L N 0.567 121.940 121.223 0.251 0.000 2.478 421 L HA -0.101 4.239 4.340 -0.000 0.000 0.223 421 L C 2.453 179.404 176.870 0.136 0.000 1.140 421 L CA 0.224 55.193 54.840 0.214 0.000 0.842 421 L CB -0.079 42.096 42.059 0.194 0.000 0.953 421 L HN 0.214 nan 8.230 nan 0.000 0.452 422 Q N 0.478 120.342 119.800 0.106 0.000 1.969 422 Q HA -0.061 4.279 4.340 -0.000 0.000 0.198 422 Q C 2.384 178.401 176.000 0.028 0.000 0.978 422 Q CA 1.711 57.566 55.803 0.088 0.000 0.830 422 Q CB -0.323 28.514 28.738 0.165 0.000 0.896 422 Q HN 0.461 nan 8.270 nan 0.000 0.431 423 A N 0.591 123.398 122.820 -0.021 0.000 2.206 423 A HA -0.079 4.241 4.320 -0.000 0.000 0.211 423 A C 1.548 179.040 177.584 -0.154 0.000 1.158 423 A CA 1.154 53.139 52.037 -0.085 0.000 0.761 423 A CB -0.479 18.459 19.000 -0.104 0.000 0.801 423 A HN 0.476 nan 8.150 nan 0.000 0.473 424 N N -1.941 116.655 118.700 -0.172 0.000 2.460 424 N HA 0.031 4.771 4.740 -0.000 0.000 0.193 424 N C -0.161 175.132 175.510 -0.363 0.000 1.080 424 N CA -0.071 52.829 53.050 -0.251 0.000 0.869 424 N CB 0.376 38.708 38.487 -0.258 0.000 1.201 424 N HN 0.485 nan 8.380 nan 0.000 0.457 425 H N 0.006 119.042 119.070 -0.056 0.000 2.439 425 H HA 0.221 4.777 4.556 -0.000 0.000 0.230 425 H C -2.030 173.280 175.328 -0.029 0.000 1.420 425 H CA -1.272 54.753 56.048 -0.040 0.000 1.305 425 H CB 1.662 31.405 29.762 -0.031 0.000 1.667 425 H HN 0.273 nan 8.280 nan 0.000 0.515 426 P HA -0.176 nan 4.420 nan 0.000 0.212 426 P C 1.158 178.468 177.300 0.018 0.000 1.178 426 P CA 1.317 64.427 63.100 0.016 0.000 0.915 426 P CB 0.390 32.083 31.700 -0.013 0.000 0.788 427 D N -0.788 119.614 120.400 0.003 0.000 2.378 427 D HA 0.056 4.696 4.640 -0.000 0.000 0.227 427 D C 0.748 177.040 176.300 -0.013 0.000 1.012 427 D CA 0.351 54.346 54.000 -0.009 0.000 0.905 427 D CB -0.437 40.352 40.800 -0.018 0.000 0.895 427 D HN 0.143 nan 8.370 nan 0.000 0.532 428 A N 1.556 124.388 122.820 0.019 0.000 2.477 428 A HA 0.145 4.465 4.320 -0.000 0.000 0.246 428 A C 0.840 178.391 177.584 -0.054 0.000 1.078 428 A CA -0.451 51.588 52.037 0.003 0.000 0.770 428 A CB 0.374 19.414 19.000 0.067 0.000 1.011 428 A HN -0.025 nan 8.150 nan 0.000 0.494 429 Q N 1.638 121.358 119.800 -0.134 0.000 3.001 429 Q HA -0.003 4.337 4.340 -0.000 0.000 0.190 429 Q C -0.720 175.182 176.000 -0.163 0.000 1.201 429 Q CA 0.775 56.405 55.803 -0.288 0.000 1.308 429 Q CB -0.696 27.798 28.738 -0.406 0.000 1.467 429 Q HN 0.634 nan 8.270 nan 0.000 0.706 430 Y N 0.497 120.802 120.300 0.009 0.000 2.990 430 Y HA 0.071 4.621 4.550 -0.000 0.000 0.360 430 Y C 1.087 176.999 175.900 0.020 0.000 1.130 430 Y CA -0.298 57.818 58.100 0.027 0.000 2.047 430 Y CB -1.474 37.000 38.460 0.024 0.000 2.189 430 Y HN 0.429 nan 8.280 nan 0.000 0.406 431 L N -0.120 121.168 121.223 0.109 0.000 1.988 431 L HA -0.222 4.118 4.340 -0.000 0.000 0.207 431 L C 2.321 179.248 176.870 0.096 0.000 1.071 431 L CA 1.209 56.071 54.840 0.037 0.000 0.744 431 L CB -0.311 41.728 42.059 -0.033 0.000 0.893 431 L HN 0.470 nan 8.230 nan 0.000 0.433 432 F N 1.988 121.956 119.950 0.030 0.000 2.008 432 F HA -0.216 4.311 4.527 -0.000 0.000 0.297 432 F C -0.577 175.265 175.800 0.071 0.000 1.156 432 F CA 2.357 60.386 58.000 0.048 0.000 1.191 432 F CB -1.864 37.151 39.000 0.025 0.000 0.955 432 F HN 0.100 nan 8.300 nan 0.000 0.497 433 P HA -0.227 nan 4.420 nan 0.000 0.220 433 P C 1.219 178.483 177.300 -0.059 0.000 1.144 433 P CA 2.016 65.068 63.100 -0.080 0.000 0.800 433 P CB -0.191 31.553 31.700 0.074 0.000 0.772 434 K N -0.174 120.231 120.400 0.008 0.000 2.097 434 K HA 0.015 4.335 4.320 -0.000 0.000 0.205 434 K C 2.271 178.878 176.600 0.012 0.000 1.050 434 K CA 0.768 57.066 56.287 0.018 0.000 0.938 434 K CB -0.643 31.867 32.500 0.018 0.000 0.718 434 K HN 0.084 nan 8.250 nan 0.000 0.442 435 L N 0.579 121.795 121.223 -0.011 0.000 2.376 435 L HA -0.095 4.245 4.340 -0.000 0.000 0.219 435 L C 1.792 178.782 176.870 0.200 0.000 1.133 435 L CA 0.576 55.496 54.840 0.133 0.000 0.816 435 L CB -0.109 42.031 42.059 0.134 0.000 0.933 435 L HN 0.260 nan 8.230 nan 0.000 0.449 436 L N -1.114 120.074 121.223 -0.058 0.000 2.127 436 L HA -0.156 4.184 4.340 -0.000 0.000 0.203 436 L C 2.517 179.399 176.870 0.020 0.000 1.080 436 L CA 0.628 55.411 54.840 -0.095 0.000 0.768 436 L CB -0.330 41.583 42.059 -0.243 0.000 0.924 436 L HN 0.235 nan 8.230 nan 0.000 0.444 437 Q N 0.811 120.634 119.800 0.037 0.000 2.170 437 Q HA -0.211 4.129 4.340 -0.000 0.000 0.203 437 Q C 1.980 178.067 176.000 0.145 0.000 0.976 437 Q CA 1.612 57.457 55.803 0.070 0.000 0.858 437 Q CB 0.015 28.786 28.738 0.056 0.000 0.907 437 Q HN 0.054 nan 8.270 nan 0.000 0.433 438 K N -0.519 120.015 120.400 0.223 0.000 2.097 438 K HA -0.024 4.296 4.320 -0.000 0.000 0.206 438 K C 1.897 178.735 176.600 0.396 0.000 1.049 438 K CA 1.488 58.002 56.287 0.379 0.000 0.933 438 K CB -0.141 32.686 32.500 0.545 0.000 0.717 438 K HN 0.318 nan 8.250 nan 0.000 0.442 439 M N -0.753 119.020 119.600 0.288 0.000 2.117 439 M HA -0.155 4.325 4.480 -0.000 0.000 0.262 439 M C 2.201 178.556 176.300 0.091 0.000 1.065 439 M CA 1.840 57.209 55.300 0.116 0.000 1.114 439 M CB -0.426 32.156 32.600 -0.030 0.000 1.361 439 M HN 0.187 nan 8.290 nan 0.000 0.408 440 A N 0.395 123.272 122.820 0.095 0.000 1.930 440 A HA -0.150 4.170 4.320 -0.000 0.000 0.217 440 A C 1.670 179.317 177.584 0.106 0.000 1.175 440 A CA 1.708 53.791 52.037 0.077 0.000 0.627 440 A CB -0.569 18.468 19.000 0.062 0.000 0.815 440 A HN 0.384 nan 8.150 nan 0.000 0.443 441 D N 0.356 120.857 120.400 0.169 0.000 2.097 441 D HA -0.130 4.510 4.640 -0.000 0.000 0.195 441 D C 1.858 178.254 176.300 0.161 0.000 0.989 441 D CA 1.095 55.228 54.000 0.222 0.000 0.827 441 D CB -0.476 40.558 40.800 0.389 0.000 0.966 441 D HN 0.428 nan 8.370 nan 0.000 0.456 442 L N 0.154 121.460 121.223 0.139 0.000 2.187 442 L HA -0.119 4.221 4.340 -0.000 0.000 0.213 442 L C 2.485 179.365 176.870 0.016 0.000 1.100 442 L CA 0.847 55.664 54.840 -0.038 0.000 0.765 442 L CB -0.163 41.891 42.059 -0.008 0.000 0.904 442 L HN -0.062 nan 8.230 nan 0.000 0.437 443 R N -0.886 119.643 120.500 0.050 0.000 2.193 443 R HA -0.129 4.211 4.340 -0.000 0.000 0.213 443 R C 2.191 178.529 176.300 0.063 0.000 1.055 443 R CA 0.702 56.836 56.100 0.055 0.000 0.995 443 R CB 0.183 30.510 30.300 0.045 0.000 0.893 443 R HN 0.182 nan 8.270 nan 0.000 0.459 444 Q N 0.017 119.852 119.800 0.058 0.000 2.259 444 Q HA 0.050 4.390 4.340 -0.000 0.000 0.201 444 Q C 1.807 177.834 176.000 0.045 0.000 0.938 444 Q CA 0.742 56.578 55.803 0.055 0.000 0.872 444 Q CB 0.009 28.780 28.738 0.056 0.000 0.971 444 Q HN 0.358 nan 8.270 nan 0.000 0.494 445 L N -0.465 120.767 121.223 0.014 0.000 2.131 445 L HA -0.104 4.235 4.340 -0.000 0.000 0.210 445 L C 1.566 178.440 176.870 0.006 0.000 1.092 445 L CA 0.941 55.752 54.840 -0.047 0.000 0.759 445 L CB -0.078 41.862 42.059 -0.198 0.000 0.903 445 L HN 0.047 nan 8.230 nan 0.000 0.435 446 V N -0.762 119.218 119.914 0.109 0.000 2.913 446 V HA -0.215 3.905 4.120 -0.000 0.000 0.260 446 V C 2.407 178.638 176.094 0.227 0.000 1.098 446 V CA 1.969 64.431 62.300 0.269 0.000 1.121 446 V CB -0.380 31.599 31.823 0.260 0.000 0.714 446 V HN 0.511 nan 8.190 nan 0.000 0.487 447 T N 0.505 115.144 114.554 0.142 0.000 2.937 447 T HA -0.096 4.254 4.350 -0.000 0.000 0.260 447 T C 1.774 176.526 174.700 0.087 0.000 1.051 447 T CA 1.441 63.611 62.100 0.116 0.000 1.141 447 T CB 0.029 68.945 68.868 0.080 0.000 0.879 447 T HN 0.850 nan 8.240 nan 0.000 0.459 448 E N -0.046 120.196 120.200 0.069 0.000 2.216 448 E HA -0.114 4.235 4.350 -0.000 0.000 0.192 448 E C 1.815 178.432 176.600 0.029 0.000 0.988 448 E CA 1.177 57.597 56.400 0.032 0.000 0.834 448 E CB -0.392 29.318 29.700 0.018 0.000 0.772 448 E HN 0.564 nan 8.360 nan 0.000 0.479 449 H N 0.713 119.769 119.070 -0.022 0.000 2.363 449 H HA 0.207 4.763 4.556 -0.000 0.000 0.301 449 H C 2.031 177.325 175.328 -0.055 0.000 1.074 449 H CA 1.808 57.841 56.048 -0.024 0.000 1.354 449 H CB -0.198 29.590 29.762 0.042 0.000 1.397 449 H HN 0.251 nan 8.280 nan 0.000 0.516 450 A N 0.340 123.191 122.820 0.052 0.000 1.972 450 A HA -0.202 4.118 4.320 -0.000 0.000 0.219 450 A C 2.220 179.697 177.584 -0.179 0.000 1.169 450 A CA 1.719 53.705 52.037 -0.086 0.000 0.635 450 A CB -0.426 18.702 19.000 0.213 0.000 0.810 450 A HN 0.652 nan 8.150 nan 0.000 0.446 451 Q N -1.256 118.486 119.800 -0.096 0.000 2.049 451 Q HA -0.046 4.294 4.340 -0.000 0.000 0.198 451 Q C 2.174 178.077 176.000 -0.161 0.000 0.971 451 Q CA 1.480 57.223 55.803 -0.100 0.000 0.833 451 Q CB -0.238 28.468 28.738 -0.053 0.000 0.896 451 Q HN 0.686 nan 8.270 nan 0.000 0.434 452 M N -0.159 119.325 119.600 -0.193 0.000 2.108 452 M HA -0.191 4.289 4.480 -0.000 0.000 0.261 452 M C 2.011 178.131 176.300 -0.301 0.000 1.066 452 M CA 1.215 56.375 55.300 -0.234 0.000 1.107 452 M CB -0.015 32.440 32.600 -0.241 0.000 1.356 452 M HN 0.253 nan 8.290 nan 0.000 0.406 453 M N -0.745 118.617 119.600 -0.397 0.000 2.159 453 M HA -0.201 4.279 4.480 -0.000 0.000 0.263 453 M C 2.094 178.220 176.300 -0.291 0.000 1.063 453 M CA 1.644 56.700 55.300 -0.407 0.000 1.110 453 M CB -1.350 30.824 32.600 -0.709 0.000 1.374 453 M HN 0.224 nan 8.290 nan 0.000 0.411 454 Q N 0.444 120.095 119.800 -0.249 0.000 2.084 454 Q HA -0.111 4.229 4.340 -0.000 0.000 0.202 454 Q C 2.120 178.039 176.000 -0.135 0.000 0.978 454 Q CA 1.657 57.367 55.803 -0.155 0.000 0.844 454 Q CB -0.077 28.597 28.738 -0.107 0.000 0.898 454 Q HN 0.232 nan 8.270 nan 0.000 0.426 455 R N 0.012 120.418 120.500 -0.156 0.000 2.075 455 R HA -0.034 4.306 4.340 -0.000 0.000 0.232 455 R C 2.313 178.508 176.300 -0.176 0.000 1.126 455 R CA 1.241 57.250 56.100 -0.151 0.000 0.963 455 R CB -1.051 29.152 30.300 -0.162 0.000 0.858 455 R HN 0.501 nan 8.270 nan 0.000 0.435 456 I N 0.799 121.231 120.570 -0.231 0.000 2.614 456 I HA -0.174 3.996 4.170 -0.000 0.000 0.258 456 I C 2.045 178.079 176.117 -0.137 0.000 1.189 456 I CA 1.323 62.467 61.300 -0.259 0.000 1.462 456 I CB -0.028 37.727 38.000 -0.408 0.000 1.092 456 I HN 0.038 nan 8.210 nan 0.000 0.442 457 K N 1.095 121.434 120.400 -0.102 0.000 2.296 457 K HA -0.184 4.136 4.320 -0.000 0.000 0.200 457 K C 2.007 178.585 176.600 -0.036 0.000 1.048 457 K CA 0.888 57.150 56.287 -0.042 0.000 0.966 457 K CB 0.191 32.671 32.500 -0.033 0.000 0.754 457 K HN 0.195 nan 8.250 nan 0.000 0.466 458 K N -0.321 120.044 120.400 -0.059 0.000 2.214 458 K HA 0.014 4.334 4.320 -0.000 0.000 0.201 458 K C 1.810 178.380 176.600 -0.050 0.000 1.049 458 K CA 1.361 57.620 56.287 -0.047 0.000 0.978 458 K CB -0.239 32.230 32.500 -0.052 0.000 0.842 458 K HN -0.050 nan 8.250 nan 0.000 0.474 459 T N -0.862 113.645 114.554 -0.077 0.000 3.044 459 T HA 0.106 4.455 4.350 -0.000 0.000 0.255 459 T C -0.082 174.575 174.700 -0.072 0.000 1.073 459 T CA 0.386 62.437 62.100 -0.081 0.000 1.125 459 T CB -0.020 68.778 68.868 -0.118 0.000 0.908 459 T HN 0.091 nan 8.240 nan 0.000 0.480 460 E N 1.218 121.370 120.200 -0.080 0.000 2.674 460 E HA 0.284 4.634 4.350 -0.000 0.000 0.240 460 E C 1.034 177.656 176.600 0.037 0.000 1.213 460 E CA -0.096 56.286 56.400 -0.030 0.000 1.357 460 E CB 0.163 29.812 29.700 -0.087 0.000 1.467 460 E HN 0.250 nan 8.360 nan 0.000 0.448 461 T N -0.358 114.215 114.554 0.032 0.000 2.962 461 T HA -0.137 4.212 4.350 -0.000 0.000 0.270 461 T C 1.549 176.296 174.700 0.080 0.000 1.088 461 T CA 1.528 63.657 62.100 0.048 0.000 1.127 461 T CB 0.121 69.007 68.868 0.030 0.000 0.883 461 T HN 0.414 nan 8.240 nan 0.000 0.493 462 E N 0.469 120.726 120.200 0.095 0.000 2.106 462 E HA -0.053 4.297 4.350 -0.000 0.000 0.192 462 E C 0.975 177.681 176.600 0.178 0.000 0.984 462 E CA 1.023 57.498 56.400 0.125 0.000 0.806 462 E CB -0.053 29.722 29.700 0.126 0.000 0.750 462 E HN 0.580 nan 8.360 nan 0.000 0.458 463 T N -0.475 114.209 114.554 0.217 0.000 2.904 463 T HA 0.258 4.607 4.350 -0.000 0.000 0.290 463 T C 0.060 174.953 174.700 0.322 0.000 1.018 463 T CA -0.296 62.009 62.100 0.342 0.000 1.075 463 T CB 1.501 70.631 68.868 0.438 0.000 0.986 463 T HN 0.145 nan 8.240 nan 0.000 0.523 464 S N 2.957 118.883 115.700 0.377 0.000 2.664 464 S HA 0.780 5.250 4.470 -0.000 0.000 0.304 464 S C -0.907 173.754 174.600 0.102 0.000 1.099 464 S CA -0.993 57.309 58.200 0.170 0.000 1.003 464 S CB 1.420 64.666 63.200 0.077 0.000 1.092 464 S HN 0.819 nan 8.310 nan 0.000 0.525 465 L N 1.403 122.664 121.223 0.062 0.000 2.370 465 L HA 0.475 4.815 4.340 -0.000 0.000 0.266 465 L C -0.481 176.400 176.870 0.018 0.000 1.002 465 L CA -0.523 54.357 54.840 0.067 0.000 0.818 465 L CB 1.832 43.980 42.059 0.147 0.000 1.325 465 L HN 0.984 nan 8.230 nan 0.000 0.418 466 H N 5.717 124.740 119.070 -0.079 0.000 2.929 466 H HA 0.144 4.700 4.556 -0.000 0.000 0.317 466 H C -1.827 173.488 175.328 -0.022 0.000 1.031 466 H CA -1.150 54.853 56.048 -0.075 0.000 1.466 466 H CB 1.373 31.076 29.762 -0.098 0.000 1.482 466 H HN 0.483 nan 8.280 nan 0.000 0.561 467 P HA -0.242 nan 4.420 nan 0.000 0.216 467 P C 1.729 179.132 177.300 0.171 0.000 1.154 467 P CA 0.894 64.041 63.100 0.079 0.000 0.865 467 P CB 0.321 32.008 31.700 -0.021 0.000 0.789 468 L N -1.448 119.974 121.223 0.331 0.000 2.201 468 L HA -0.072 4.268 4.340 -0.000 0.000 0.212 468 L C 2.235 179.137 176.870 0.053 0.000 1.105 468 L CA 1.589 56.504 54.840 0.125 0.000 0.775 468 L CB -1.324 40.745 42.059 0.017 0.000 0.913 468 L HN -0.171 nan 8.230 nan 0.000 0.440 469 L N -0.928 120.360 121.223 0.108 0.000 2.240 469 L HA -0.014 4.325 4.340 -0.000 0.000 0.211 469 L C 2.434 179.431 176.870 0.212 0.000 1.106 469 L CA 1.241 56.161 54.840 0.133 0.000 0.793 469 L CB -1.032 41.130 42.059 0.170 0.000 0.927 469 L HN 0.360 nan 8.230 nan 0.000 0.446 470 Q N -0.491 119.414 119.800 0.175 0.000 2.245 470 Q HA -0.105 4.235 4.340 -0.000 0.000 0.201 470 Q C 1.896 177.962 176.000 0.111 0.000 0.955 470 Q CA 0.730 56.635 55.803 0.169 0.000 0.870 470 Q CB 0.329 29.136 28.738 0.115 0.000 0.945 470 Q HN 0.470 nan 8.270 nan 0.000 0.461 471 E N 0.592 120.827 120.200 0.058 0.000 2.047 471 E HA -0.114 4.236 4.350 -0.000 0.000 0.191 471 E C 2.155 178.724 176.600 -0.053 0.000 0.987 471 E CA 0.599 57.004 56.400 0.008 0.000 0.799 471 E CB -0.227 29.470 29.700 -0.005 0.000 0.752 471 E HN 0.377 nan 8.360 nan 0.000 0.449 472 I N 0.220 120.720 120.570 -0.116 0.000 2.208 472 I HA -0.291 3.878 4.170 -0.000 0.000 0.245 472 I C 1.784 177.699 176.117 -0.336 0.000 1.097 472 I CA 1.335 62.459 61.300 -0.292 0.000 1.363 472 I CB -0.213 37.575 38.000 -0.354 0.000 1.051 472 I HN 0.096 nan 8.210 nan 0.000 0.413 473 Y N 0.272 120.563 120.300 -0.016 0.000 2.490 473 Y HA 0.009 4.559 4.550 -0.000 0.000 0.281 473 Y C 2.095 178.002 175.900 0.013 0.000 1.174 473 Y CA 0.156 58.253 58.100 -0.006 0.000 1.295 473 Y CB -0.456 38.003 38.460 -0.003 0.000 1.062 473 Y HN 0.076 nan 8.280 nan 0.000 0.522 474 K N 0.686 121.150 120.400 0.106 0.000 2.442 474 K HA -0.218 4.101 4.320 -0.000 0.000 0.200 474 K C -0.152 176.503 176.600 0.092 0.000 1.045 474 K CA 1.921 58.259 56.287 0.085 0.000 0.937 474 K CB 0.026 32.555 32.500 0.048 0.000 0.757 474 K HN 0.267 nan 8.250 nan 0.000 0.474 475 D N -0.587 119.882 120.400 0.115 0.000 3.964 475 D HA 0.117 4.757 4.640 -0.000 0.000 0.269 475 D C -1.036 175.391 176.300 0.212 0.000 1.500 475 D CA -0.124 53.961 54.000 0.141 0.000 0.770 475 D CB 0.043 40.923 40.800 0.134 0.000 1.356 475 D HN 0.139 nan 8.370 nan 0.000 0.755 476 M N 0.242 119.970 119.600 0.214 0.000 2.861 476 M HA 0.795 5.275 4.480 -0.000 0.000 0.294 476 M C -1.165 175.259 176.300 0.208 0.000 1.185 476 M CA -0.427 55.033 55.300 0.267 0.000 0.809 476 M CB 1.620 34.355 32.600 0.224 0.000 1.722 476 M HN 0.066 nan 8.290 nan 0.000 0.496 477 Y N 0.000 120.419 120.300 0.198 0.000 2.660 477 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 477 Y CA 0.000 nan 58.100 nan 0.000 1.940 477 Y CB 0.000 nan 38.460 nan 0.000 1.050 477 Y HN 0.000 nan 8.280 nan 0.000 0.758