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 3ad4_1_A DATA FIRST_RESID 231 DATA SEQUENCE KPWWEDEWEV PRETLKLVER LGAGQFGEVW MGYYNGHTKV AVKSLKQGSM DATA SEQUENCE SPDAFLAEAN LMKQLQHQRL VRLYAVVTQE PIYIITEYME NGSLVDFLKT DATA SEQUENCE PSGIKLTINK LLDMAAQIAE GMAFIEERNY IHRDLRAANI LVSDTLSCKI DATA SEQUENCE ADFGLARLIE DNEXTAREGA KFPIKWTAPE AINYGTFTIK SDVWSFGILL DATA SEQUENCE TEIVTHGRIP YPGMTNPEVI QNLERGYRMV RPDNCPEELY QLMRLCWKER DATA SEQUENCE PEDRPTFDYL RSVLEDFFTA TE 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 231 K HA 0.000 nan 4.320 nan 0.000 0.191 231 K C 0.000 176.447 176.600 -0.256 0.000 0.988 231 K CA 0.000 56.196 56.287 -0.151 0.000 0.838 231 K CB 0.000 32.437 32.500 -0.105 0.000 1.064 232 P HA -0.009 nan 4.420 nan 0.000 0.271 232 P C 0.924 177.824 177.300 -0.667 0.000 1.233 232 P CA -0.398 62.212 63.100 -0.817 0.000 0.789 232 P CB 0.307 30.883 31.700 -1.872 0.000 0.951 233 W N 1.299 122.343 121.300 -0.425 0.000 2.342 233 W HA -0.178 4.468 4.660 -0.024 0.000 0.297 233 W C 1.347 177.847 176.519 -0.032 0.000 1.213 233 W CA 0.937 58.211 57.345 -0.118 0.000 1.251 233 W CB -1.572 27.912 29.460 0.040 0.000 1.136 233 W HN 0.506 nan 8.180 nan 0.000 0.526 234 W N 1.468 122.384 121.300 -0.640 0.000 2.937 234 W HA 0.229 4.894 4.660 0.009 0.000 0.245 234 W C 1.425 177.816 176.519 -0.213 0.000 1.306 234 W CA 1.229 58.175 57.345 -0.665 0.000 1.470 234 W CB -1.059 27.719 29.460 -1.137 0.000 1.132 234 W HN -0.044 nan 8.180 nan 0.000 0.675 235 E N -0.088 119.903 120.200 -0.349 0.000 2.434 235 E HA -0.062 4.279 4.350 -0.014 0.000 0.207 235 E C 0.080 176.637 176.600 -0.072 0.000 0.929 235 E CA -0.173 56.124 56.400 -0.172 0.000 1.001 235 E CB -0.004 29.540 29.700 -0.260 0.000 1.016 235 E HN -0.070 nan 8.360 nan 0.000 0.502 236 D N 2.185 122.561 120.400 -0.040 0.000 2.412 236 D HA -0.087 4.544 4.640 -0.014 0.000 0.257 236 D C 1.151 177.500 176.300 0.083 0.000 1.217 236 D CA 0.222 54.267 54.000 0.075 0.000 0.897 236 D CB 0.837 41.722 40.800 0.142 0.000 1.132 236 D HN 0.093 nan 8.370 nan 0.000 0.493 237 E N 3.922 124.122 120.200 -0.000 0.000 2.333 237 E HA -0.198 4.144 4.350 -0.014 0.000 0.198 237 E C 1.464 177.925 176.600 -0.233 0.000 1.007 237 E CA 0.782 57.076 56.400 -0.177 0.000 0.845 237 E CB -0.298 29.177 29.700 -0.375 0.000 0.766 237 E HN 0.683 nan 8.360 nan 0.000 0.507 238 W N 1.647 122.945 121.300 -0.002 0.000 2.770 238 W HA 0.124 4.779 4.660 -0.007 0.000 0.256 238 W C 0.559 177.109 176.519 0.053 0.000 1.291 238 W CA -0.169 57.176 57.345 -0.000 0.000 1.396 238 W CB 0.044 29.499 29.460 -0.007 0.000 1.114 238 W HN 0.096 nan 8.180 nan 0.000 0.637 239 E N 1.569 121.929 120.200 0.266 0.000 2.376 239 E HA 0.168 4.510 4.350 -0.014 0.000 0.266 239 E C -0.371 176.356 176.600 0.211 0.000 1.009 239 E CA 0.150 56.696 56.400 0.244 0.000 0.902 239 E CB 0.827 30.704 29.700 0.296 0.000 0.972 239 E HN -0.108 nan 8.360 nan 0.000 0.439 240 V N 2.288 122.330 119.914 0.213 0.000 2.823 240 V HA 0.710 4.822 4.120 -0.014 0.000 0.312 240 V C -2.541 173.661 176.094 0.180 0.000 1.072 240 V CA -2.635 59.804 62.300 0.232 0.000 0.937 240 V CB 1.613 33.640 31.823 0.340 0.000 1.013 240 V HN 0.599 nan 8.190 nan 0.000 0.430 241 P HA 0.214 nan 4.420 nan 0.000 0.268 241 P C 0.641 177.988 177.300 0.079 0.000 1.204 241 P CA -0.036 63.112 63.100 0.081 0.000 0.768 241 P CB 0.631 32.375 31.700 0.073 0.000 0.842 242 R N 2.455 122.963 120.500 0.014 0.000 2.139 242 R HA -0.236 4.095 4.340 -0.014 0.000 0.243 242 R C 1.221 177.547 176.300 0.043 0.000 1.145 242 R CA 1.768 57.878 56.100 0.016 0.000 0.976 242 R CB -0.197 30.042 30.300 -0.102 0.000 0.866 242 R HN 0.388 nan 8.270 nan 0.000 0.449 243 E N -0.467 119.741 120.200 0.013 0.000 2.273 243 E HA -0.165 4.177 4.350 -0.014 0.000 0.198 243 E C 1.742 178.333 176.600 -0.015 0.000 1.002 243 E CA 1.881 58.280 56.400 -0.003 0.000 0.828 243 E CB -0.188 29.506 29.700 -0.010 0.000 0.747 243 E HN 0.597 nan 8.360 nan 0.000 0.491 244 T N -2.144 112.411 114.554 0.002 0.000 3.118 244 T HA 0.072 4.414 4.350 -0.014 0.000 0.260 244 T C 0.598 175.253 174.700 -0.075 0.000 1.139 244 T CA 0.135 62.171 62.100 -0.106 0.000 1.085 244 T CB -0.048 68.759 68.868 -0.102 0.000 0.934 244 T HN -0.050 nan 8.240 nan 0.000 0.518 245 L N 1.190 122.439 121.223 0.043 0.000 2.313 245 L HA 0.568 4.900 4.340 -0.014 0.000 0.283 245 L C -0.242 176.639 176.870 0.018 0.000 1.013 245 L CA -0.991 53.891 54.840 0.070 0.000 0.816 245 L CB 1.962 44.112 42.059 0.152 0.000 1.236 245 L HN 0.001 nan 8.230 nan 0.000 0.419 246 K N 3.499 123.907 120.400 0.013 0.000 2.394 246 K HA 0.489 4.800 4.320 -0.014 0.000 0.260 246 K C -1.286 175.297 176.600 -0.028 0.000 0.967 246 K CA -0.762 55.520 56.287 -0.008 0.000 0.855 246 K CB 1.152 33.660 32.500 0.014 0.000 1.101 246 K HN 0.355 nan 8.250 nan 0.000 0.433 247 L N 5.339 126.474 121.223 -0.147 0.000 2.315 247 L HA 0.124 4.455 4.340 -0.014 0.000 0.283 247 L C 0.695 177.561 176.870 -0.007 0.000 1.089 247 L CA 0.220 54.923 54.840 -0.228 0.000 0.833 247 L CB 1.228 42.779 42.059 -0.846 0.000 1.170 247 L HN 0.599 nan 8.230 nan 0.000 0.442 248 V N 1.378 121.414 119.914 0.204 0.000 2.599 248 V HA 0.176 4.287 4.120 -0.014 0.000 0.237 248 V C 0.641 176.949 176.094 0.356 0.000 1.081 248 V CA 0.309 62.755 62.300 0.243 0.000 1.107 248 V CB 0.090 32.033 31.823 0.200 0.000 0.808 248 V HN 0.733 nan 8.190 nan 0.000 0.486 249 E N 0.767 121.158 120.200 0.318 0.000 2.191 249 E HA 0.355 4.697 4.350 -0.014 0.000 0.263 249 E C -0.626 175.883 176.600 -0.152 0.000 0.881 249 E CA -0.658 55.804 56.400 0.103 0.000 0.757 249 E CB 1.729 31.451 29.700 0.036 0.000 1.147 249 E HN 0.205 nan 8.360 nan 0.000 0.414 250 R N 5.048 125.143 120.500 -0.673 0.000 2.267 250 R HA 0.172 4.503 4.340 -0.014 0.000 0.319 250 R C 0.715 176.684 176.300 -0.552 0.000 1.067 250 R CA 0.047 55.409 56.100 -1.230 0.000 0.936 250 R CB 0.450 29.847 30.300 -1.505 0.000 1.006 250 R HN 0.637 nan 8.270 nan 0.000 0.452 251 L N 2.941 123.916 121.223 -0.413 0.000 2.408 251 L HA 0.347 4.678 4.340 -0.014 0.000 0.215 251 L C 1.015 177.788 176.870 -0.163 0.000 1.081 251 L CA 0.330 55.059 54.840 -0.185 0.000 0.840 251 L CB 0.492 42.513 42.059 -0.063 0.000 1.002 251 L HN 0.804 nan 8.230 nan 0.000 0.468 252 G N -0.436 108.240 108.800 -0.207 0.000 2.632 252 G HA2 0.659 4.610 3.960 -0.014 0.000 0.292 252 G HA3 0.659 4.610 3.960 -0.014 0.000 0.292 252 G C -2.070 172.754 174.900 -0.126 0.000 1.465 252 G CA 0.095 45.117 45.100 -0.129 0.000 0.824 252 G HN 0.022 nan 8.290 nan 0.000 0.509 253 A N -0.557 122.217 122.820 -0.078 0.000 2.520 253 A HA 1.018 5.330 4.320 -0.014 0.000 0.298 253 A C 0.057 177.623 177.584 -0.031 0.000 1.051 253 A CA 0.142 52.154 52.037 -0.041 0.000 0.690 253 A CB 1.859 20.830 19.000 -0.049 0.000 1.281 253 A HN 2.194 nan 8.150 nan 0.000 0.402 254 G N -0.823 107.965 108.800 -0.020 0.000 2.827 254 G HA2 0.455 4.407 3.960 -0.014 0.000 0.296 254 G HA3 0.455 4.407 3.960 -0.014 0.000 0.296 254 G C 0.269 175.087 174.900 -0.137 0.000 1.362 254 G CA -0.057 45.005 45.100 -0.064 0.000 0.809 254 G HN 0.674 nan 8.290 nan 0.000 0.522 255 Q N -1.363 118.245 119.800 -0.320 0.000 2.152 255 Q HA -0.119 4.213 4.340 -0.014 0.000 0.206 255 Q C 1.375 177.073 176.000 -0.503 0.000 0.985 255 Q CA 1.854 57.317 55.803 -0.566 0.000 0.863 255 Q CB -0.159 27.932 28.738 -1.079 0.000 0.904 255 Q HN 0.469 nan 8.270 nan 0.000 0.422 256 F N -1.583 118.391 119.950 0.040 0.000 2.678 256 F HA 0.374 4.896 4.527 -0.008 0.000 0.305 256 F C 0.980 176.809 175.800 0.049 0.000 1.090 256 F CA 0.481 58.511 58.000 0.050 0.000 1.272 256 F CB 1.088 40.142 39.000 0.089 0.000 1.060 256 F HN 0.088 nan 8.300 nan 0.000 0.576 257 G N 0.048 108.949 108.800 0.169 0.000 2.278 257 G HA2 0.125 4.076 3.960 -0.014 0.000 0.265 257 G HA3 0.125 4.076 3.960 -0.014 0.000 0.265 257 G C -1.354 173.635 174.900 0.148 0.000 1.329 257 G CA -1.044 44.142 45.100 0.144 0.000 1.017 257 G HN 0.043 nan 8.290 nan 0.000 0.472 258 E N -1.509 118.805 120.200 0.191 0.000 2.359 258 E HA 0.651 4.992 4.350 -0.014 0.000 0.266 258 E C -1.195 175.528 176.600 0.204 0.000 0.920 258 E CA -0.993 55.508 56.400 0.168 0.000 0.788 258 E CB 3.055 32.906 29.700 0.251 0.000 1.279 258 E HN 0.387 nan 8.360 nan 0.000 0.438 259 V N 1.570 121.525 119.914 0.069 0.000 2.487 259 V HA 0.381 4.492 4.120 -0.014 0.000 0.298 259 V C -1.311 174.757 176.094 -0.042 0.000 1.028 259 V CA -0.718 61.638 62.300 0.094 0.000 0.860 259 V CB 0.704 32.558 31.823 0.053 0.000 0.991 259 V HN 0.582 nan 8.190 nan 0.000 0.427 260 W N 3.899 125.185 121.300 -0.024 0.000 2.781 260 W HA 0.663 5.314 4.660 -0.016 0.000 0.345 260 W C 0.023 176.522 176.519 -0.034 0.000 1.085 260 W CA -0.803 56.519 57.345 -0.039 0.000 1.198 260 W CB 1.689 31.095 29.460 -0.090 0.000 1.423 260 W HN 0.288 nan 8.180 nan 0.000 0.532 261 M N 2.731 122.439 119.600 0.180 0.000 2.216 261 M HA 0.628 5.100 4.480 -0.014 0.000 0.356 261 M C -0.132 176.130 176.300 -0.063 0.000 1.205 261 M CA 0.418 55.704 55.300 -0.024 0.000 1.122 261 M CB 0.346 32.857 32.600 -0.149 0.000 1.571 261 M HN 0.672 nan 8.290 nan 0.000 0.464 262 G N 3.677 112.314 108.800 -0.272 0.000 2.721 262 G HA2 0.630 4.582 3.960 -0.014 0.000 0.296 262 G HA3 0.630 4.582 3.960 -0.014 0.000 0.296 262 G C -2.411 172.180 174.900 -0.515 0.000 1.383 262 G CA -0.436 44.521 45.100 -0.239 0.000 0.788 262 G HN 0.627 nan 8.290 nan 0.000 0.500 263 Y N -0.866 119.385 120.300 -0.083 0.000 2.446 263 Y HA 0.536 5.078 4.550 -0.014 0.000 0.345 263 Y C -0.855 175.029 175.900 -0.027 0.000 0.984 263 Y CA -0.678 57.378 58.100 -0.074 0.000 1.058 263 Y CB 2.475 40.880 38.460 -0.093 0.000 1.220 263 Y HN 0.607 nan 8.280 nan 0.000 0.455 264 Y N 3.387 123.694 120.300 0.011 0.000 2.328 264 Y HA 0.284 4.826 4.550 -0.013 0.000 0.337 264 Y C 0.425 176.373 175.900 0.081 0.000 1.008 264 Y CA -0.955 57.155 58.100 0.016 0.000 1.129 264 Y CB 0.541 38.958 38.460 -0.072 0.000 1.185 264 Y HN 0.856 nan 8.280 nan 0.000 0.476 265 N N 4.589 122.927 118.700 -0.603 0.000 2.727 265 N HA -0.291 4.441 4.740 -0.014 0.000 0.249 265 N C 0.912 176.299 175.510 -0.206 0.000 1.048 265 N CA 0.567 53.350 53.050 -0.445 0.000 0.714 265 N CB -0.972 37.201 38.487 -0.525 0.000 0.959 265 N HN 1.241 nan 8.380 nan 0.000 0.544 266 G N -0.970 107.708 108.800 -0.202 0.000 2.458 266 G HA2 -0.387 3.564 3.960 -0.014 0.000 0.237 266 G HA3 -0.387 3.564 3.960 -0.014 0.000 0.237 266 G C 0.447 175.041 174.900 -0.509 0.000 1.113 266 G CA 0.918 45.776 45.100 -0.402 0.000 0.655 266 G HN 0.667 nan 8.290 nan 0.000 0.513 267 H N -0.023 119.064 119.070 0.028 0.000 2.885 267 H HA 0.360 4.907 4.556 -0.015 0.000 0.260 267 H C 0.427 175.900 175.328 0.242 0.000 0.985 267 H CA 0.850 56.939 56.048 0.068 0.000 1.210 267 H CB 0.934 30.724 29.762 0.048 0.000 1.466 267 H HN 0.315 nan 8.280 nan 0.000 0.493 268 T N 1.511 116.298 114.554 0.389 0.000 2.770 268 T HA 0.176 4.518 4.350 -0.014 0.000 0.297 268 T C -0.128 174.641 174.700 0.115 0.000 0.997 268 T CA -0.723 61.547 62.100 0.283 0.000 0.949 268 T CB 1.516 70.564 68.868 0.300 0.000 0.941 268 T HN 0.129 nan 8.240 nan 0.000 0.457 269 K N 3.178 123.557 120.400 -0.034 0.000 2.412 269 K HA 0.396 4.708 4.320 -0.014 0.000 0.281 269 K C -0.114 176.299 176.600 -0.312 0.000 1.027 269 K CA -0.285 55.734 56.287 -0.447 0.000 0.989 269 K CB 0.223 32.477 32.500 -0.409 0.000 0.935 269 K HN 0.516 nan 8.250 nan 0.000 0.475 270 V N -0.072 119.604 119.914 -0.397 0.000 3.159 270 V HA 0.816 4.927 4.120 -0.014 0.000 0.308 270 V C -1.025 175.028 176.094 -0.068 0.000 1.190 270 V CA -1.230 60.946 62.300 -0.206 0.000 1.037 270 V CB 1.645 33.253 31.823 -0.358 0.000 1.060 270 V HN 0.786 nan 8.190 nan 0.000 0.437 271 A N 1.640 124.527 122.820 0.112 0.000 2.301 271 A HA 0.857 5.168 4.320 -0.014 0.000 0.312 271 A C -0.509 177.117 177.584 0.071 0.000 1.182 271 A CA -0.644 51.487 52.037 0.157 0.000 0.826 271 A CB 1.274 20.388 19.000 0.191 0.000 1.134 271 A HN 1.483 nan 8.150 nan 0.000 0.501 272 V N 2.919 122.876 119.914 0.070 0.000 2.407 272 V HA 0.368 4.480 4.120 -0.014 0.000 0.291 272 V C 0.052 176.189 176.094 0.072 0.000 1.018 272 V CA -0.614 61.686 62.300 0.001 0.000 0.842 272 V CB 1.321 33.032 31.823 -0.187 0.000 0.996 272 V HN 0.935 nan 8.190 nan 0.000 0.426 273 K N 3.584 124.053 120.400 0.116 0.000 2.213 273 K HA 0.633 4.945 4.320 -0.014 0.000 0.270 273 K C 0.010 176.795 176.600 0.308 0.000 1.002 273 K CA -0.216 56.204 56.287 0.222 0.000 0.868 273 K CB 1.232 33.872 32.500 0.234 0.000 1.093 273 K HN 0.821 nan 8.250 nan 0.000 0.454 274 S N 4.063 119.926 115.700 0.272 0.000 2.503 274 S HA 0.426 4.887 4.470 -0.014 0.000 0.301 274 S C -0.826 173.821 174.600 0.079 0.000 1.087 274 S CA -1.092 57.250 58.200 0.237 0.000 1.042 274 S CB 1.323 64.634 63.200 0.185 0.000 1.043 274 S HN 0.538 nan 8.310 nan 0.000 0.489 275 L N 2.600 123.672 121.223 -0.251 0.000 2.265 275 L HA 0.476 4.807 4.340 -0.014 0.000 0.288 275 L C 0.199 176.962 176.870 -0.179 0.000 1.058 275 L CA -0.303 54.214 54.840 -0.538 0.000 0.809 275 L CB 0.723 42.042 42.059 -1.232 0.000 1.179 275 L HN 0.889 nan 8.230 nan 0.000 0.429 276 K N 4.231 124.600 120.400 -0.051 0.000 2.402 276 K HA 0.094 4.406 4.320 -0.014 0.000 0.285 276 K C -0.282 176.306 176.600 -0.020 0.000 1.054 276 K CA -0.191 56.096 56.287 -0.001 0.000 1.001 276 K CB 0.347 32.871 32.500 0.040 0.000 0.946 276 K HN 0.690 nan 8.250 nan 0.000 0.473 277 Q N 2.051 121.834 119.800 -0.029 0.000 2.286 277 Q HA 0.053 4.385 4.340 -0.014 0.000 0.290 277 Q C 1.136 177.136 176.000 -0.000 0.000 1.049 277 Q CA 1.693 57.479 55.803 -0.028 0.000 0.923 277 Q CB 0.681 29.402 28.738 -0.027 0.000 1.183 277 Q HN 0.977 nan 8.270 nan 0.000 0.383 278 G N 1.005 109.809 108.800 0.006 0.000 2.267 278 G HA2 -0.387 3.565 3.960 -0.014 0.000 0.257 278 G HA3 -0.387 3.565 3.960 -0.014 0.000 0.257 278 G C 1.130 176.064 174.900 0.058 0.000 0.998 278 G CA 0.739 45.854 45.100 0.025 0.000 0.620 278 G HN 0.783 nan 8.290 nan 0.000 0.529 279 S N -0.192 115.560 115.700 0.085 0.000 2.399 279 S HA 0.289 4.751 4.470 -0.014 0.000 0.231 279 S C 1.158 175.912 174.600 0.257 0.000 1.022 279 S CA 1.828 60.136 58.200 0.179 0.000 0.983 279 S CB -0.320 63.024 63.200 0.241 0.000 0.803 279 S HN 1.785 nan 8.310 nan 0.000 0.480 280 M N -0.950 118.739 119.600 0.149 0.000 2.773 280 M HA 0.542 5.014 4.480 -0.014 0.000 0.270 280 M C -0.595 175.725 176.300 0.034 0.000 1.238 280 M CA -0.797 54.544 55.300 0.069 0.000 0.832 280 M CB 1.557 34.128 32.600 -0.047 0.000 1.672 280 M HN -0.092 nan 8.290 nan 0.000 0.480 281 S N 0.995 116.709 115.700 0.023 0.000 2.546 281 S HA 0.257 4.718 4.470 -0.014 0.000 0.290 281 S C -1.870 172.765 174.600 0.058 0.000 1.290 281 S CA -0.691 57.527 58.200 0.031 0.000 1.069 281 S CB 0.310 63.525 63.200 0.025 0.000 0.846 281 S HN 0.600 nan 8.310 nan 0.000 0.495 282 P HA -0.063 nan 4.420 nan 0.000 0.218 282 P C 0.990 178.368 177.300 0.131 0.000 1.149 282 P CA 1.054 64.204 63.100 0.084 0.000 0.817 282 P CB 0.021 31.744 31.700 0.038 0.000 0.785 283 D N -0.207 120.240 120.400 0.079 0.000 2.106 283 D HA -0.197 4.434 4.640 -0.014 0.000 0.191 283 D C 1.946 178.280 176.300 0.056 0.000 0.997 283 D CA 1.753 55.789 54.000 0.060 0.000 0.834 283 D CB -0.639 40.182 40.800 0.035 0.000 0.956 283 D HN -0.001 nan 8.370 nan 0.000 0.448 284 A N -0.629 122.222 122.820 0.051 0.000 1.902 284 A HA -0.104 4.207 4.320 -0.014 0.000 0.217 284 A C 2.188 179.797 177.584 0.042 0.000 1.181 284 A CA 1.301 53.351 52.037 0.021 0.000 0.623 284 A CB -1.193 17.801 19.000 -0.009 0.000 0.818 284 A HN 0.440 nan 8.150 nan 0.000 0.443 285 F N 0.610 120.530 119.950 -0.050 0.000 2.069 285 F HA -0.164 4.353 4.527 -0.017 0.000 0.298 285 F C 1.899 177.689 175.800 -0.018 0.000 1.113 285 F CA 1.937 59.916 58.000 -0.035 0.000 1.214 285 F CB -0.290 38.706 39.000 -0.007 0.000 0.978 285 F HN 0.129 nan 8.300 nan 0.000 0.474 286 L N -0.187 121.089 121.223 0.088 0.000 2.275 286 L HA -0.124 4.207 4.340 -0.014 0.000 0.215 286 L C 2.643 179.457 176.870 -0.094 0.000 1.119 286 L CA 0.729 55.557 54.840 -0.020 0.000 0.790 286 L CB -1.032 41.081 42.059 0.091 0.000 0.919 286 L HN 0.282 nan 8.230 nan 0.000 0.443 287 A N -0.079 122.695 122.820 -0.075 0.000 2.024 287 A HA -0.269 4.042 4.320 -0.014 0.000 0.220 287 A C 2.251 179.761 177.584 -0.124 0.000 1.164 287 A CA 1.843 53.830 52.037 -0.083 0.000 0.643 287 A CB -0.396 18.570 19.000 -0.056 0.000 0.806 287 A HN 0.494 nan 8.150 nan 0.000 0.451 288 E N -0.209 119.885 120.200 -0.176 0.000 2.051 288 E HA -0.128 4.213 4.350 -0.014 0.000 0.192 288 E C 2.233 178.721 176.600 -0.188 0.000 0.991 288 E CA 0.996 57.292 56.400 -0.173 0.000 0.799 288 E CB -0.256 29.304 29.700 -0.234 0.000 0.748 288 E HN 0.565 nan 8.360 nan 0.000 0.449 289 A N 1.433 124.119 122.820 -0.223 0.000 1.883 289 A HA -0.235 4.077 4.320 -0.014 0.000 0.217 289 A C 1.919 179.325 177.584 -0.297 0.000 1.186 289 A CA 1.768 53.662 52.037 -0.239 0.000 0.624 289 A CB -0.689 18.197 19.000 -0.190 0.000 0.822 289 A HN 0.276 nan 8.150 nan 0.000 0.444 290 N N -0.224 118.340 118.700 -0.227 0.000 2.166 290 N HA -0.126 4.606 4.740 -0.014 0.000 0.186 290 N C 1.670 177.043 175.510 -0.229 0.000 1.019 290 N CA 1.408 54.325 53.050 -0.222 0.000 0.856 290 N CB -0.534 37.875 38.487 -0.129 0.000 0.993 290 N HN 0.545 nan 8.380 nan 0.000 0.426 291 L N 0.625 121.732 121.223 -0.193 0.000 2.093 291 L HA -0.019 4.312 4.340 -0.014 0.000 0.208 291 L C 2.069 178.724 176.870 -0.358 0.000 1.085 291 L CA 0.993 55.716 54.840 -0.196 0.000 0.755 291 L CB -0.099 41.887 42.059 -0.121 0.000 0.904 291 L HN 0.082 nan 8.230 nan 0.000 0.435 292 M N -1.028 118.330 119.600 -0.403 0.000 2.394 292 M HA -0.164 4.307 4.480 -0.014 0.000 0.264 292 M C 1.925 177.941 176.300 -0.472 0.000 1.073 292 M CA 1.266 56.269 55.300 -0.495 0.000 1.111 292 M CB -0.202 32.149 32.600 -0.415 0.000 1.401 292 M HN 0.072 nan 8.290 nan 0.000 0.448 293 K N 0.264 120.330 120.400 -0.558 0.000 2.281 293 K HA -0.147 4.164 4.320 -0.014 0.000 0.203 293 K C 1.586 178.010 176.600 -0.293 0.000 1.046 293 K CA 0.839 56.741 56.287 -0.642 0.000 0.938 293 K CB -0.012 32.014 32.500 -0.791 0.000 0.737 293 K HN 0.360 nan 8.250 nan 0.000 0.458 294 Q N -0.379 119.267 119.800 -0.257 0.000 2.282 294 Q HA 0.187 4.519 4.340 -0.014 0.000 0.206 294 Q C 0.147 176.019 176.000 -0.213 0.000 0.878 294 Q CA 0.359 56.064 55.803 -0.163 0.000 0.944 294 Q CB 0.827 29.514 28.738 -0.086 0.000 1.100 294 Q HN 0.228 nan 8.270 nan 0.000 0.509 295 L N 1.961 123.016 121.223 -0.280 0.000 2.488 295 L HA 0.333 4.664 4.340 -0.014 0.000 0.250 295 L C -0.748 176.101 176.870 -0.035 0.000 1.280 295 L CA -0.084 54.663 54.840 -0.155 0.000 0.929 295 L CB 0.956 42.726 42.059 -0.480 0.000 1.200 295 L HN -0.139 nan 8.230 nan 0.000 0.495 296 Q N 2.271 122.114 119.800 0.070 0.000 2.325 296 Q HA 0.512 4.844 4.340 -0.014 0.000 0.262 296 Q C -0.905 174.998 176.000 -0.163 0.000 0.968 296 Q CA -0.457 55.328 55.803 -0.030 0.000 0.877 296 Q CB 2.395 31.138 28.738 0.009 0.000 1.253 296 Q HN 0.324 nan 8.270 nan 0.000 0.448 297 H N 1.276 120.124 119.070 -0.371 0.000 3.064 297 H HA 0.068 4.615 4.556 -0.015 0.000 0.352 297 H C 0.009 175.168 175.328 -0.283 0.000 1.260 297 H CA -0.367 55.339 56.048 -0.570 0.000 1.160 297 H CB 1.708 30.787 29.762 -1.137 0.000 1.879 297 H HN 0.577 nan 8.280 nan 0.000 0.544 298 Q N 1.496 120.980 119.800 -0.527 0.000 2.197 298 Q HA -0.086 4.246 4.340 -0.014 0.000 0.207 298 Q C 1.362 177.348 176.000 -0.023 0.000 0.984 298 Q CA 1.245 56.903 55.803 -0.241 0.000 0.869 298 Q CB 0.104 28.672 28.738 -0.283 0.000 0.906 298 Q HN 0.467 nan 8.270 nan 0.000 0.426 299 R N -0.167 120.462 120.500 0.216 0.000 2.313 299 R HA 0.124 4.455 4.340 -0.014 0.000 0.199 299 R C -0.170 176.205 176.300 0.125 0.000 0.958 299 R CA 0.055 56.261 56.100 0.176 0.000 1.047 299 R CB 0.147 30.563 30.300 0.193 0.000 0.955 299 R HN 0.064 nan 8.270 nan 0.000 0.481 300 L N -0.043 121.259 121.223 0.132 0.000 2.386 300 L HA 0.287 4.619 4.340 -0.014 0.000 0.271 300 L C -0.179 176.784 176.870 0.154 0.000 0.993 300 L CA -0.871 54.083 54.840 0.191 0.000 0.819 300 L CB 2.103 44.278 42.059 0.193 0.000 1.294 300 L HN -0.298 nan 8.230 nan 0.000 0.414 301 V N 3.520 123.572 119.914 0.229 0.000 2.539 301 V HA 0.024 4.136 4.120 -0.014 0.000 0.300 301 V C 0.800 176.980 176.094 0.143 0.000 1.019 301 V CA 0.087 62.492 62.300 0.176 0.000 1.160 301 V CB -0.070 31.864 31.823 0.185 0.000 0.901 301 V HN 0.658 nan 8.190 nan 0.000 0.481 302 R N 4.259 124.813 120.500 0.091 0.000 2.349 302 R HA 0.397 4.729 4.340 -0.014 0.000 0.299 302 R C -0.471 175.888 176.300 0.098 0.000 1.027 302 R CA -0.961 55.177 56.100 0.063 0.000 0.958 302 R CB 0.970 31.309 30.300 0.065 0.000 1.047 302 R HN 0.612 nan 8.270 nan 0.000 0.468 303 L N 4.838 126.089 121.223 0.046 0.000 2.455 303 L HA -0.003 4.328 4.340 -0.014 0.000 0.272 303 L C -0.035 176.976 176.870 0.234 0.000 1.174 303 L CA 0.662 55.542 54.840 0.067 0.000 0.869 303 L CB 0.618 42.573 42.059 -0.174 0.000 1.130 303 L HN 0.734 nan 8.230 nan 0.000 0.474 304 Y N 4.905 125.288 120.300 0.138 0.000 2.396 304 Y HA 0.606 5.147 4.550 -0.015 0.000 0.292 304 Y C 0.698 176.715 175.900 0.194 0.000 1.128 304 Y CA 0.629 58.804 58.100 0.125 0.000 1.194 304 Y CB 0.470 38.950 38.460 0.033 0.000 1.124 304 Y HN 0.743 nan 8.280 nan 0.000 0.543 305 A N -0.695 122.386 122.820 0.433 0.000 2.483 305 A HA 0.587 4.898 4.320 -0.014 0.000 0.294 305 A C -1.839 175.920 177.584 0.292 0.000 1.077 305 A CA -0.142 52.127 52.037 0.386 0.000 0.633 305 A CB 0.296 19.482 19.000 0.311 0.000 1.318 305 A HN 0.400 nan 8.150 nan 0.000 0.455 306 V N -2.322 117.756 119.914 0.273 0.000 3.007 306 V HA 0.904 5.016 4.120 -0.014 0.000 0.311 306 V C -0.971 175.248 176.094 0.208 0.000 1.120 306 V CA -0.836 61.599 62.300 0.224 0.000 0.980 306 V CB 1.509 33.435 31.823 0.171 0.000 1.033 306 V HN 1.159 nan 8.190 nan 0.000 0.429 307 V N 2.833 122.857 119.914 0.184 0.000 2.376 307 V HA 0.426 4.537 4.120 -0.014 0.000 0.287 307 V C 1.112 177.211 176.094 0.009 0.000 1.015 307 V CA 0.469 62.804 62.300 0.059 0.000 0.834 307 V CB 1.507 33.312 31.823 -0.031 0.000 1.001 307 V HN 1.149 nan 8.190 nan 0.000 0.428 308 T N 0.361 114.897 114.554 -0.031 0.000 3.188 308 T HA 0.110 4.452 4.350 -0.014 0.000 0.250 308 T C 0.424 175.061 174.700 -0.105 0.000 1.077 308 T CA -0.118 61.969 62.100 -0.022 0.000 0.967 308 T CB -0.038 68.855 68.868 0.043 0.000 1.006 308 T HN 0.698 nan 8.240 nan 0.000 0.552 309 Q N 1.183 120.874 119.800 -0.183 0.000 2.274 309 Q HA 0.316 4.647 4.340 -0.014 0.000 0.260 309 Q C -1.061 174.826 176.000 -0.188 0.000 0.974 309 Q CA -0.668 55.016 55.803 -0.198 0.000 0.876 309 Q CB 1.378 29.960 28.738 -0.259 0.000 1.297 309 Q HN 0.402 nan 8.270 nan 0.000 0.446 310 E N 3.671 123.783 120.200 -0.145 0.000 2.465 310 E HA 0.111 4.453 4.350 -0.014 0.000 0.260 310 E C -2.014 174.480 176.600 -0.175 0.000 0.980 310 E CA -1.266 55.050 56.400 -0.141 0.000 0.927 310 E CB 0.148 29.792 29.700 -0.094 0.000 0.934 310 E HN 0.494 nan 8.360 nan 0.000 0.459 311 P HA 0.179 nan 4.420 nan 0.000 0.279 311 P C -0.223 176.928 177.300 -0.247 0.000 1.239 311 P CA -0.198 62.800 63.100 -0.169 0.000 0.789 311 P CB 0.702 32.364 31.700 -0.064 0.000 0.933 312 I N 3.024 123.505 120.570 -0.150 0.000 2.496 312 I HA 0.107 4.268 4.170 -0.014 0.000 0.285 312 I C 0.007 176.263 176.117 0.231 0.000 1.080 312 I CA -0.143 61.132 61.300 -0.043 0.000 1.404 312 I CB -0.104 37.873 38.000 -0.038 0.000 1.403 312 I HN 0.255 nan 8.210 nan 0.000 0.539 313 Y N 6.042 126.427 120.300 0.141 0.000 2.352 313 Y HA 0.515 5.055 4.550 -0.016 0.000 0.339 313 Y C 0.223 176.285 175.900 0.270 0.000 0.992 313 Y CA -1.550 56.672 58.100 0.203 0.000 1.100 313 Y CB 1.512 40.039 38.460 0.112 0.000 1.192 313 Y HN 0.340 nan 8.280 nan 0.000 0.458 314 I N 5.510 126.333 120.570 0.421 0.000 2.330 314 I HA 0.324 4.485 4.170 -0.014 0.000 0.289 314 I C -0.838 175.379 176.117 0.167 0.000 1.001 314 I CA -0.595 60.829 61.300 0.207 0.000 1.193 314 I CB 0.934 38.941 38.000 0.012 0.000 1.345 314 I HN 0.332 nan 8.210 nan 0.000 0.461 315 I N 6.228 126.903 120.570 0.174 0.000 2.339 315 I HA 0.383 4.544 4.170 -0.014 0.000 0.290 315 I C 0.527 176.753 176.117 0.181 0.000 0.994 315 I CA -0.017 61.374 61.300 0.153 0.000 1.191 315 I CB 1.698 39.800 38.000 0.171 0.000 1.343 315 I HN 0.562 nan 8.210 nan 0.000 0.458 316 T N 0.695 115.331 114.554 0.137 0.000 2.888 316 T HA 0.487 4.829 4.350 -0.014 0.000 0.288 316 T C -0.264 174.529 174.700 0.154 0.000 1.063 316 T CA -1.008 61.189 62.100 0.161 0.000 1.010 316 T CB 1.261 70.199 68.868 0.117 0.000 1.214 316 T HN 0.565 nan 8.240 nan 0.000 0.533 317 E N 0.456 120.760 120.200 0.174 0.000 2.558 317 E HA -0.010 4.332 4.350 -0.014 0.000 0.255 317 E C -1.182 175.489 176.600 0.117 0.000 0.968 317 E CA -0.189 56.303 56.400 0.154 0.000 0.939 317 E CB 0.133 29.907 29.700 0.123 0.000 0.921 317 E HN 0.580 nan 8.360 nan 0.000 0.477 318 Y N 5.622 125.918 120.300 -0.007 0.000 2.335 318 Y HA 0.132 4.673 4.550 -0.015 0.000 0.331 318 Y C -0.424 175.464 175.900 -0.020 0.000 1.094 318 Y CA -0.399 57.683 58.100 -0.031 0.000 1.253 318 Y CB 0.589 39.005 38.460 -0.073 0.000 1.203 318 Y HN 0.424 nan 8.280 nan 0.000 0.508 319 M N 5.968 125.179 119.600 -0.649 0.000 2.044 319 M HA 0.147 4.618 4.480 -0.014 0.000 0.333 319 M C 0.715 176.622 176.300 -0.655 0.000 1.004 319 M CA -0.497 54.526 55.300 -0.462 0.000 0.954 319 M CB 1.180 33.615 32.600 -0.275 0.000 1.468 319 M HN 0.800 nan 8.290 nan 0.000 0.414 320 E N 2.655 122.613 120.200 -0.403 0.000 2.150 320 E HA -0.085 4.257 4.350 -0.014 0.000 0.193 320 E C 0.792 177.298 176.600 -0.157 0.000 0.985 320 E CA 1.537 57.804 56.400 -0.222 0.000 0.814 320 E CB 0.323 30.048 29.700 0.042 0.000 0.752 320 E HN 0.518 nan 8.360 nan 0.000 0.466 321 N N 0.242 118.825 118.700 -0.196 0.000 2.314 321 N HA 0.132 4.864 4.740 -0.014 0.000 0.200 321 N C 0.434 175.888 175.510 -0.093 0.000 1.135 321 N CA 0.753 53.716 53.050 -0.144 0.000 0.835 321 N CB 0.532 38.784 38.487 -0.392 0.000 0.989 321 N HN 0.285 nan 8.380 nan 0.000 0.478 322 G N 0.837 109.545 108.800 -0.155 0.000 2.552 322 G HA2 -0.308 3.644 3.960 -0.014 0.000 0.265 322 G HA3 -0.308 3.644 3.960 -0.014 0.000 0.265 322 G C -0.029 174.830 174.900 -0.068 0.000 1.234 322 G CA 0.162 45.200 45.100 -0.102 0.000 0.944 322 G HN 0.501 nan 8.290 nan 0.000 0.568 323 S N -0.465 115.226 115.700 -0.016 0.000 2.610 323 S HA 0.516 4.978 4.470 -0.014 0.000 0.273 323 S C 1.470 176.105 174.600 0.058 0.000 1.274 323 S CA 0.337 58.533 58.200 -0.006 0.000 1.023 323 S CB 1.670 64.863 63.200 -0.012 0.000 0.962 323 S HN 1.861 nan 8.310 nan 0.000 0.523 324 L N 4.211 125.460 121.223 0.044 0.000 2.012 324 L HA -0.017 4.314 4.340 -0.014 0.000 0.210 324 L C 2.502 179.456 176.870 0.139 0.000 1.073 324 L CA 1.904 56.807 54.840 0.104 0.000 0.748 324 L CB -1.061 41.030 42.059 0.053 0.000 0.891 324 L HN 0.749 nan 8.230 nan 0.000 0.431 325 V N -0.020 119.946 119.914 0.087 0.000 2.380 325 V HA -0.323 3.789 4.120 -0.014 0.000 0.251 325 V C 2.090 178.233 176.094 0.082 0.000 1.063 325 V CA 2.456 64.806 62.300 0.083 0.000 1.055 325 V CB -0.521 31.341 31.823 0.066 0.000 0.657 325 V HN 0.600 nan 8.190 nan 0.000 0.455 326 D N -1.093 119.357 120.400 0.084 0.000 2.183 326 D HA -0.109 4.522 4.640 -0.014 0.000 0.205 326 D C 1.835 178.187 176.300 0.086 0.000 0.962 326 D CA 1.207 55.249 54.000 0.070 0.000 0.849 326 D CB -0.273 40.563 40.800 0.060 0.000 0.978 326 D HN 0.560 nan 8.370 nan 0.000 0.488 327 F N 1.685 121.639 119.950 0.007 0.000 2.234 327 F HA -0.040 4.479 4.527 -0.014 0.000 0.299 327 F C 1.968 177.789 175.800 0.036 0.000 1.087 327 F CA 0.880 58.886 58.000 0.011 0.000 1.340 327 F CB -0.196 38.803 39.000 -0.002 0.000 1.031 327 F HN -0.158 nan 8.300 nan 0.000 0.500 328 L N -0.082 121.106 121.223 -0.059 0.000 2.465 328 L HA -0.114 4.218 4.340 -0.014 0.000 0.224 328 L C 1.919 178.756 176.870 -0.056 0.000 1.145 328 L CA 0.973 55.786 54.840 -0.045 0.000 0.834 328 L CB -0.429 41.700 42.059 0.117 0.000 0.944 328 L HN 0.123 nan 8.230 nan 0.000 0.451 329 K N -0.808 119.538 120.400 -0.091 0.000 2.356 329 K HA 0.028 4.339 4.320 -0.014 0.000 0.195 329 K C 1.064 177.578 176.600 -0.142 0.000 1.037 329 K CA 0.237 56.475 56.287 -0.082 0.000 1.014 329 K CB 0.240 32.723 32.500 -0.028 0.000 0.815 329 K HN 0.320 nan 8.250 nan 0.000 0.507 330 T N -0.800 113.623 114.554 -0.219 0.000 2.766 330 T HA 0.083 4.425 4.350 -0.014 0.000 0.295 330 T C -1.974 172.596 174.700 -0.217 0.000 1.024 330 T CA -1.479 60.501 62.100 -0.200 0.000 1.018 330 T CB 0.792 69.530 68.868 -0.216 0.000 1.002 330 T HN -0.232 nan 8.240 nan 0.000 0.532 331 P HA -0.081 nan 4.420 nan 0.000 0.216 331 P C 1.873 179.091 177.300 -0.137 0.000 1.153 331 P CA 1.142 64.170 63.100 -0.121 0.000 0.858 331 P CB -0.165 31.494 31.700 -0.070 0.000 0.789 332 S N -0.539 115.072 115.700 -0.147 0.000 2.359 332 S HA -0.120 4.342 4.470 -0.014 0.000 0.224 332 S C 2.236 176.685 174.600 -0.253 0.000 1.035 332 S CA 1.671 59.800 58.200 -0.119 0.000 1.018 332 S CB -1.557 61.639 63.200 -0.006 0.000 0.876 332 S HN 0.288 nan 8.310 nan 0.000 0.448 333 G N 1.439 109.872 108.800 -0.611 0.000 2.418 333 G HA2 -0.149 3.803 3.960 -0.014 0.000 0.217 333 G HA3 -0.149 3.803 3.960 -0.014 0.000 0.217 333 G C 1.338 176.109 174.900 -0.215 0.000 1.158 333 G CA 0.659 45.371 45.100 -0.647 0.000 0.771 333 G HN 0.489 nan 8.290 nan 0.000 0.545 334 I N 0.019 120.438 120.570 -0.251 0.000 2.394 334 I HA -0.089 4.072 4.170 -0.014 0.000 0.251 334 I C 2.460 178.466 176.117 -0.185 0.000 1.136 334 I CA 1.025 62.142 61.300 -0.304 0.000 1.425 334 I CB -0.018 37.817 38.000 -0.275 0.000 1.079 334 I HN 0.090 nan 8.210 nan 0.000 0.425 335 K N 0.633 120.974 120.400 -0.097 0.000 2.487 335 K HA 0.135 4.447 4.320 -0.014 0.000 0.192 335 K C 0.300 176.913 176.600 0.022 0.000 1.027 335 K CA 0.081 56.346 56.287 -0.036 0.000 1.054 335 K CB 0.044 32.529 32.500 -0.025 0.000 0.824 335 K HN 0.254 nan 8.250 nan 0.000 0.510 336 L N 2.515 123.775 121.223 0.062 0.000 2.490 336 L HA -0.003 4.328 4.340 -0.014 0.000 0.274 336 L C 0.992 177.924 176.870 0.103 0.000 1.201 336 L CA -0.165 54.737 54.840 0.103 0.000 0.869 336 L CB 0.058 42.203 42.059 0.144 0.000 1.123 336 L HN 0.231 nan 8.230 nan 0.000 0.484 337 T N -0.535 114.068 114.554 0.082 0.000 2.766 337 T HA 0.066 4.408 4.350 -0.014 0.000 0.295 337 T C 1.111 175.854 174.700 0.072 0.000 1.024 337 T CA -0.686 61.458 62.100 0.073 0.000 1.018 337 T CB 1.174 70.084 68.868 0.070 0.000 1.002 337 T HN 0.482 nan 8.240 nan 0.000 0.532 338 I N 1.256 121.863 120.570 0.060 0.000 2.454 338 I HA -0.149 4.012 4.170 -0.014 0.000 0.254 338 I C 2.248 178.406 176.117 0.069 0.000 1.156 338 I CA 1.196 62.524 61.300 0.047 0.000 1.433 338 I CB -1.003 37.016 38.000 0.032 0.000 1.082 338 I HN 0.847 nan 8.210 nan 0.000 0.432 339 N N 0.629 119.387 118.700 0.098 0.000 2.084 339 N HA -0.287 4.445 4.740 -0.014 0.000 0.190 339 N C 1.985 177.573 175.510 0.130 0.000 1.030 339 N CA 1.578 54.729 53.050 0.169 0.000 0.849 339 N CB -0.079 38.521 38.487 0.187 0.000 1.012 339 N HN 0.228 nan 8.380 nan 0.000 0.423 340 K N 1.233 121.675 120.400 0.069 0.000 2.155 340 K HA 0.073 4.385 4.320 -0.014 0.000 0.203 340 K C 2.212 178.785 176.600 -0.045 0.000 1.052 340 K CA 0.657 56.941 56.287 -0.005 0.000 0.948 340 K CB -0.369 32.156 32.500 0.042 0.000 0.728 340 K HN 0.224 nan 8.250 nan 0.000 0.448 341 L N 0.161 121.380 121.223 -0.005 0.000 2.083 341 L HA -0.176 4.156 4.340 -0.014 0.000 0.209 341 L C 2.222 179.069 176.870 -0.037 0.000 1.083 341 L CA 1.169 55.995 54.840 -0.024 0.000 0.752 341 L CB -0.434 41.603 42.059 -0.037 0.000 0.899 341 L HN 0.172 nan 8.230 nan 0.000 0.433 342 L N -0.608 120.608 121.223 -0.011 0.000 2.109 342 L HA -0.186 4.145 4.340 -0.014 0.000 0.207 342 L C 2.335 179.140 176.870 -0.108 0.000 1.086 342 L CA 0.918 55.775 54.840 0.028 0.000 0.760 342 L CB -0.540 41.617 42.059 0.164 0.000 0.910 342 L HN 0.281 nan 8.230 nan 0.000 0.437 343 D N 0.729 120.899 120.400 -0.384 0.000 2.108 343 D HA -0.266 4.365 4.640 -0.014 0.000 0.190 343 D C 2.266 178.365 176.300 -0.335 0.000 0.995 343 D CA 1.922 55.446 54.000 -0.792 0.000 0.834 343 D CB -0.094 40.117 40.800 -0.982 0.000 0.967 343 D HN 0.140 nan 8.370 nan 0.000 0.446 344 M N 0.006 119.486 119.600 -0.201 0.000 2.144 344 M HA -0.181 4.290 4.480 -0.014 0.000 0.260 344 M C 2.370 178.650 176.300 -0.032 0.000 1.067 344 M CA 1.696 56.939 55.300 -0.096 0.000 1.095 344 M CB -0.343 32.225 32.600 -0.053 0.000 1.365 344 M HN 0.160 nan 8.290 nan 0.000 0.406 345 A N 0.331 123.143 122.820 -0.014 0.000 1.902 345 A HA -0.034 4.278 4.320 -0.014 0.000 0.217 345 A C 2.381 180.068 177.584 0.172 0.000 1.181 345 A CA 1.843 53.929 52.037 0.082 0.000 0.623 345 A CB -0.873 18.162 19.000 0.059 0.000 0.818 345 A HN 0.505 nan 8.150 nan 0.000 0.443 346 A N -0.475 122.382 122.820 0.062 0.000 1.933 346 A HA -0.220 4.091 4.320 -0.014 0.000 0.218 346 A C 2.099 179.698 177.584 0.025 0.000 1.175 346 A CA 1.623 53.686 52.037 0.043 0.000 0.628 346 A CB -0.581 18.431 19.000 0.019 0.000 0.814 346 A HN 0.680 nan 8.150 nan 0.000 0.444 347 Q N -0.569 119.229 119.800 -0.004 0.000 2.124 347 Q HA -0.125 4.206 4.340 -0.014 0.000 0.202 347 Q C 2.017 178.027 176.000 0.017 0.000 0.977 347 Q CA 1.534 57.335 55.803 -0.003 0.000 0.850 347 Q CB -0.345 28.375 28.738 -0.030 0.000 0.901 347 Q HN 0.758 nan 8.270 nan 0.000 0.429 348 I N 0.723 121.332 120.570 0.065 0.000 2.233 348 I HA -0.223 3.939 4.170 -0.014 0.000 0.243 348 I C 2.507 178.630 176.117 0.010 0.000 1.093 348 I CA 0.828 62.185 61.300 0.095 0.000 1.380 348 I CB -0.472 37.669 38.000 0.237 0.000 1.067 348 I HN 0.124 nan 8.210 nan 0.000 0.413 349 A N 0.369 123.193 122.820 0.008 0.000 1.917 349 A HA -0.312 4.000 4.320 -0.014 0.000 0.219 349 A C 2.311 179.793 177.584 -0.170 0.000 1.182 349 A CA 2.238 54.120 52.037 -0.259 0.000 0.633 349 A CB -0.756 18.101 19.000 -0.239 0.000 0.819 349 A HN 0.529 nan 8.150 nan 0.000 0.448 350 E N -0.777 119.377 120.200 -0.077 0.000 2.110 350 E HA -0.115 4.226 4.350 -0.014 0.000 0.193 350 E C 2.075 178.613 176.600 -0.104 0.000 0.988 350 E CA 0.987 57.357 56.400 -0.050 0.000 0.804 350 E CB -0.395 29.311 29.700 0.010 0.000 0.745 350 E HN 0.542 nan 8.360 nan 0.000 0.458 351 G N 0.751 109.485 108.800 -0.111 0.000 2.402 351 G HA2 -0.214 3.737 3.960 -0.014 0.000 0.216 351 G HA3 -0.214 3.737 3.960 -0.014 0.000 0.216 351 G C 1.494 176.279 174.900 -0.190 0.000 1.162 351 G CA 0.632 45.654 45.100 -0.130 0.000 0.777 351 G HN 0.168 nan 8.290 nan 0.000 0.539 352 M N 1.140 120.516 119.600 -0.374 0.000 2.319 352 M HA 0.154 4.625 4.480 -0.014 0.000 0.265 352 M C 2.917 178.934 176.300 -0.471 0.000 1.068 352 M CA 0.862 55.745 55.300 -0.694 0.000 1.118 352 M CB -0.952 30.602 32.600 -1.745 0.000 1.395 352 M HN 0.319 nan 8.290 nan 0.000 0.435 353 A N -0.104 122.579 122.820 -0.227 0.000 1.933 353 A HA -0.197 4.115 4.320 -0.014 0.000 0.218 353 A C 2.066 179.641 177.584 -0.015 0.000 1.175 353 A CA 1.237 53.261 52.037 -0.021 0.000 0.628 353 A CB -0.969 18.041 19.000 0.018 0.000 0.814 353 A HN 0.410 nan 8.150 nan 0.000 0.444 354 F N 0.836 120.644 119.950 -0.236 0.000 2.075 354 F HA -0.172 4.346 4.527 -0.015 0.000 0.297 354 F C 1.980 177.702 175.800 -0.129 0.000 1.113 354 F CA 1.694 59.542 58.000 -0.254 0.000 1.218 354 F CB -0.355 38.298 39.000 -0.578 0.000 0.984 354 F HN 0.192 nan 8.300 nan 0.000 0.472 355 I N 0.292 120.751 120.570 -0.183 0.000 2.163 355 I HA -0.317 3.844 4.170 -0.014 0.000 0.243 355 I C 2.534 178.608 176.117 -0.072 0.000 1.085 355 I CA 1.940 63.145 61.300 -0.158 0.000 1.347 355 I CB -0.775 37.219 38.000 -0.009 0.000 1.044 355 I HN 0.296 nan 8.210 nan 0.000 0.408 356 E N 1.288 121.474 120.200 -0.023 0.000 2.038 356 E HA -0.316 4.025 4.350 -0.014 0.000 0.195 356 E C 2.198 178.796 176.600 -0.004 0.000 1.000 356 E CA 1.601 58.039 56.400 0.063 0.000 0.803 356 E CB -0.186 29.620 29.700 0.178 0.000 0.750 356 E HN 0.359 nan 8.360 nan 0.000 0.448 357 E N 0.261 120.426 120.200 -0.058 0.000 2.204 357 E HA -0.182 4.159 4.350 -0.014 0.000 0.195 357 E C 1.677 178.201 176.600 -0.126 0.000 0.990 357 E CA 0.715 57.071 56.400 -0.073 0.000 0.821 357 E CB 0.090 29.759 29.700 -0.052 0.000 0.750 357 E HN 0.124 nan 8.360 nan 0.000 0.477 358 R N 0.856 121.218 120.500 -0.229 0.000 2.313 358 R HA 0.049 4.381 4.340 -0.014 0.000 0.199 358 R C 0.266 176.578 176.300 0.021 0.000 0.958 358 R CA 0.000 56.005 56.100 -0.159 0.000 1.047 358 R CB -0.679 29.411 30.300 -0.350 0.000 0.955 358 R HN 0.159 nan 8.270 nan 0.000 0.481 359 N N -0.545 118.147 118.700 -0.014 0.000 2.776 359 N HA -0.216 4.515 4.740 -0.014 0.000 0.250 359 N C -1.068 174.360 175.510 -0.137 0.000 1.112 359 N CA 0.837 53.848 53.050 -0.064 0.000 0.733 359 N CB -1.596 36.821 38.487 -0.117 0.000 1.097 359 N HN 0.256 nan 8.380 nan 0.000 0.558 360 Y N 0.181 120.437 120.300 -0.074 0.000 2.488 360 Y HA 0.720 5.255 4.550 -0.025 0.000 0.325 360 Y C 1.300 177.211 175.900 0.018 0.000 1.204 360 Y CA -0.863 57.213 58.100 -0.040 0.000 1.229 360 Y CB 1.093 39.517 38.460 -0.060 0.000 1.274 360 Y HN 0.051 nan 8.280 nan 0.000 0.493 361 I N -1.870 118.823 120.570 0.205 0.000 2.785 361 I HA 0.415 4.576 4.170 -0.014 0.000 0.302 361 I C 0.189 176.426 176.117 0.200 0.000 1.069 361 I CA -0.830 60.584 61.300 0.190 0.000 1.045 361 I CB 2.328 40.413 38.000 0.143 0.000 1.236 361 I HN 0.636 nan 8.210 nan 0.000 0.429 362 H N 3.479 122.619 119.070 0.117 0.000 2.379 362 H HA 0.279 4.829 4.556 -0.010 0.000 0.308 362 H C 0.756 176.089 175.328 0.008 0.000 1.047 362 H CA 1.245 57.339 56.048 0.076 0.000 1.371 362 H CB 0.635 30.420 29.762 0.039 0.000 1.449 362 H HN 0.790 nan 8.280 nan 0.000 0.564 363 R N -0.580 120.034 120.500 0.191 0.000 3.653 363 R HA -0.156 4.175 4.340 -0.014 0.000 0.485 363 R C -0.529 175.868 176.300 0.161 0.000 0.840 363 R CA 1.256 57.377 56.100 0.035 0.000 1.409 363 R CB -1.469 28.589 30.300 -0.404 0.000 2.089 363 R HN 0.311 nan 8.270 nan 0.000 0.482 364 D N 0.348 120.950 120.400 0.336 0.000 2.865 364 D HA 0.163 4.794 4.640 -0.014 0.000 0.347 364 D C -1.157 175.262 176.300 0.197 0.000 1.498 364 D CA -0.336 53.817 54.000 0.254 0.000 0.787 364 D CB 0.380 41.275 40.800 0.157 0.000 1.190 364 D HN 0.032 nan 8.370 nan 0.000 0.445 365 L N 2.419 123.740 121.223 0.164 0.000 2.281 365 L HA 0.541 4.872 4.340 -0.014 0.000 0.285 365 L C -0.254 176.688 176.870 0.119 0.000 1.074 365 L CA 0.323 55.153 54.840 -0.017 0.000 0.817 365 L CB 0.032 42.130 42.059 0.065 0.000 1.168 365 L HN 0.239 nan 8.230 nan 0.000 0.434 366 R N 3.674 124.185 120.500 0.018 0.000 2.824 366 R HA 0.522 4.853 4.340 -0.014 0.000 0.267 366 R C -0.248 176.055 176.300 0.006 0.000 1.035 366 R CA -0.295 55.836 56.100 0.050 0.000 0.887 366 R CB 0.236 30.312 30.300 -0.374 0.000 1.262 366 R HN 0.419 nan 8.270 nan 0.000 0.487 367 A N 1.349 124.224 122.820 0.093 0.000 2.024 367 A HA -0.081 4.230 4.320 -0.014 0.000 0.220 367 A C 2.112 179.694 177.584 -0.004 0.000 1.164 367 A CA 2.036 54.103 52.037 0.050 0.000 0.643 367 A CB -0.706 18.352 19.000 0.096 0.000 0.806 367 A HN 0.882 nan 8.150 nan 0.000 0.451 368 A N -0.093 122.696 122.820 -0.051 0.000 2.019 368 A HA -0.124 4.188 4.320 -0.014 0.000 0.219 368 A C 1.416 178.953 177.584 -0.079 0.000 1.164 368 A CA 1.527 53.521 52.037 -0.072 0.000 0.644 368 A CB -0.323 18.602 19.000 -0.125 0.000 0.805 368 A HN 0.509 nan 8.150 nan 0.000 0.449 369 N N -0.185 118.455 118.700 -0.099 0.000 2.273 369 N HA 0.207 4.939 4.740 -0.014 0.000 0.231 369 N C -0.693 174.733 175.510 -0.140 0.000 1.134 369 N CA 0.064 53.044 53.050 -0.117 0.000 0.856 369 N CB 0.646 39.065 38.487 -0.113 0.000 1.068 369 N HN 0.248 nan 8.380 nan 0.000 0.510 370 I N 1.574 122.087 120.570 -0.095 0.000 2.354 370 I HA 0.367 4.529 4.170 -0.014 0.000 0.292 370 I C 0.272 176.346 176.117 -0.071 0.000 0.989 370 I CA -0.631 60.620 61.300 -0.082 0.000 1.188 370 I CB 1.299 39.270 38.000 -0.049 0.000 1.342 370 I HN -0.207 nan 8.210 nan 0.000 0.457 371 L N 5.809 126.983 121.223 -0.082 0.000 2.334 371 L HA 0.670 5.001 4.340 -0.014 0.000 0.272 371 L C -0.377 176.415 176.870 -0.131 0.000 1.020 371 L CA -1.059 53.720 54.840 -0.102 0.000 0.812 371 L CB 2.136 44.130 42.059 -0.108 0.000 1.264 371 L HN 0.197 nan 8.230 nan 0.000 0.439 372 V N 0.526 120.325 119.914 -0.192 0.000 2.495 372 V HA 0.352 4.464 4.120 -0.014 0.000 0.298 372 V C 0.258 176.184 176.094 -0.281 0.000 1.031 372 V CA -0.642 61.487 62.300 -0.285 0.000 0.871 372 V CB 1.700 33.206 31.823 -0.529 0.000 0.988 372 V HN 0.942 nan 8.190 nan 0.000 0.432 373 S N 2.238 117.802 115.700 -0.227 0.000 2.645 373 S HA 0.129 4.591 4.470 -0.014 0.000 0.266 373 S C 1.142 175.635 174.600 -0.179 0.000 1.258 373 S CA 0.080 58.178 58.200 -0.171 0.000 0.990 373 S CB 0.827 63.965 63.200 -0.103 0.000 0.967 373 S HN 0.886 nan 8.310 nan 0.000 0.556 374 D N 0.403 120.745 120.400 -0.096 0.000 2.228 374 D HA -0.197 4.434 4.640 -0.014 0.000 0.203 374 D C 1.471 177.742 176.300 -0.048 0.000 0.988 374 D CA 1.898 55.868 54.000 -0.049 0.000 0.864 374 D CB -1.100 39.707 40.800 0.011 0.000 0.928 374 D HN 0.725 nan 8.370 nan 0.000 0.469 375 T N -2.135 112.384 114.554 -0.058 0.000 3.122 375 T HA 0.307 4.648 4.350 -0.014 0.000 0.250 375 T C 1.295 175.957 174.700 -0.064 0.000 1.067 375 T CA -0.316 61.760 62.100 -0.040 0.000 0.966 375 T CB -0.658 68.196 68.868 -0.023 0.000 1.002 375 T HN 0.300 nan 8.240 nan 0.000 0.542 376 L N 1.209 122.353 121.223 -0.131 0.000 3.608 376 L HA -0.171 4.160 4.340 -0.014 0.000 0.422 376 L C 0.347 177.138 176.870 -0.132 0.000 1.260 376 L CA 0.261 54.995 54.840 -0.176 0.000 0.889 376 L CB -3.014 38.994 42.059 -0.084 0.000 1.821 376 L HN 0.660 nan 8.230 nan 0.000 0.884 377 S N -2.034 113.591 115.700 -0.125 0.000 2.638 377 S HA 0.796 5.258 4.470 -0.014 0.000 0.298 377 S C -0.064 174.469 174.600 -0.112 0.000 1.111 377 S CA -0.743 57.399 58.200 -0.097 0.000 1.027 377 S CB 2.605 65.767 63.200 -0.065 0.000 1.064 377 S HN 0.265 nan 8.310 nan 0.000 0.525 378 C N 1.212 120.463 119.300 -0.082 0.000 2.562 378 C HA 0.808 5.259 4.460 -0.014 0.000 0.332 378 C C -0.203 174.762 174.990 -0.043 0.000 1.201 378 C CA -0.728 58.245 59.018 -0.074 0.000 1.803 378 C CB 1.241 28.948 27.740 -0.055 0.000 2.328 378 C HN 0.954 nan 8.230 nan 0.000 0.500 379 K N 1.748 122.125 120.400 -0.038 0.000 2.523 379 K HA 0.495 4.806 4.320 -0.014 0.000 0.257 379 K C -1.193 175.397 176.600 -0.016 0.000 0.932 379 K CA -0.581 55.704 56.287 -0.004 0.000 0.812 379 K CB 1.560 34.069 32.500 0.015 0.000 1.326 379 K HN 0.441 nan 8.250 nan 0.000 0.433 380 I N 1.994 122.569 120.570 0.008 0.000 2.648 380 I HA 0.244 4.406 4.170 -0.014 0.000 0.284 380 I C 0.543 176.603 176.117 -0.097 0.000 1.153 380 I CA 0.292 61.551 61.300 -0.070 0.000 1.426 380 I CB 0.243 38.234 38.000 -0.015 0.000 1.381 380 I HN 0.774 nan 8.210 nan 0.000 0.571 381 A N 4.262 126.898 122.820 -0.307 0.000 2.524 381 A HA 0.612 4.924 4.320 -0.014 0.000 0.286 381 A C -0.459 176.799 177.584 -0.543 0.000 1.203 381 A CA -0.474 51.354 52.037 -0.347 0.000 0.736 381 A CB 1.013 19.941 19.000 -0.120 0.000 1.322 381 A HN 0.719 nan 8.150 nan 0.000 0.424 382 D N -1.563 118.615 120.400 -0.369 0.000 3.908 382 D HA -0.150 4.482 4.640 -0.014 0.000 0.237 382 D C -0.784 175.247 176.300 -0.448 0.000 1.091 382 D CA 0.751 54.602 54.000 -0.248 0.000 1.147 382 D CB -1.184 39.546 40.800 -0.118 0.000 0.857 382 D HN 0.435 nan 8.370 nan 0.000 0.410 383 F N 0.676 120.535 119.950 -0.150 0.000 2.668 383 F HA 0.365 4.885 4.527 -0.012 0.000 0.297 383 F C 2.224 177.875 175.800 -0.248 0.000 1.124 383 F CA 0.098 57.931 58.000 -0.278 0.000 1.353 383 F CB 0.537 39.423 39.000 -0.189 0.000 0.992 383 F HN 0.367 nan 8.300 nan 0.000 0.524 384 G N 0.445 109.179 108.800 -0.109 0.000 2.442 384 G HA2 -0.196 3.755 3.960 -0.014 0.000 0.219 384 G HA3 -0.196 3.755 3.960 -0.014 0.000 0.219 384 G C 1.508 176.342 174.900 -0.109 0.000 1.141 384 G CA 0.735 45.772 45.100 -0.106 0.000 0.763 384 G HN 0.402 nan 8.290 nan 0.000 0.554 385 L N 0.686 121.819 121.223 -0.151 0.000 2.567 385 L HA 0.367 4.698 4.340 -0.014 0.000 0.225 385 L C 1.728 178.504 176.870 -0.158 0.000 1.119 385 L CA -0.334 54.420 54.840 -0.142 0.000 0.871 385 L CB -0.127 41.857 42.059 -0.126 0.000 1.036 385 L HN 0.191 nan 8.230 nan 0.000 0.459 386 A N 1.300 124.028 122.820 -0.153 0.000 2.531 386 A HA 0.360 4.672 4.320 -0.014 0.000 0.236 386 A C 0.066 177.678 177.584 0.047 0.000 1.062 386 A CA 0.364 52.383 52.037 -0.031 0.000 0.760 386 A CB 0.115 19.164 19.000 0.082 0.000 0.995 386 A HN 0.214 nan 8.150 nan 0.000 0.501 387 R N 1.137 121.692 120.500 0.091 0.000 2.604 387 R HA 0.336 4.667 4.340 -0.014 0.000 0.281 387 R C -1.402 174.826 176.300 -0.120 0.000 1.020 387 R CA -0.970 55.136 56.100 0.010 0.000 0.899 387 R CB 1.291 31.557 30.300 -0.057 0.000 1.205 387 R HN 0.673 nan 8.270 nan 0.000 0.450 388 L N 3.408 124.397 121.223 -0.391 0.000 2.410 388 L HA 0.246 4.578 4.340 -0.014 0.000 0.273 388 L C -0.373 176.275 176.870 -0.370 0.000 1.152 388 L CA 0.213 54.575 54.840 -0.796 0.000 0.855 388 L CB 0.288 41.889 42.059 -0.762 0.000 1.129 388 L HN 0.388 nan 8.230 nan 0.000 0.463 389 I N 6.289 126.665 120.570 -0.323 0.000 2.306 389 I HA 0.189 4.350 4.170 -0.014 0.000 0.288 389 I C 1.023 177.055 176.117 -0.142 0.000 1.036 389 I CA -0.339 60.863 61.300 -0.163 0.000 1.221 389 I CB 0.641 38.583 38.000 -0.097 0.000 1.385 389 I HN 0.752 nan 8.210 nan 0.000 0.472 390 E N 5.371 125.505 120.200 -0.109 0.000 2.012 390 E HA -0.022 4.320 4.350 -0.014 0.000 0.192 390 E C -0.084 176.484 176.600 -0.053 0.000 0.977 390 E CA 0.544 56.896 56.400 -0.079 0.000 0.832 390 E CB -0.239 29.422 29.700 -0.066 0.000 0.790 390 E HN 0.411 nan 8.360 nan 0.000 0.466 391 D N 1.572 121.949 120.400 -0.039 0.000 2.350 391 D HA 0.053 4.684 4.640 -0.014 0.000 0.249 391 D C 0.784 177.072 176.300 -0.021 0.000 1.119 391 D CA -0.194 53.791 54.000 -0.026 0.000 0.886 391 D CB 0.971 41.760 40.800 -0.019 0.000 1.195 391 D HN 0.014 nan 8.370 nan 0.000 0.437 392 N N 1.356 120.049 118.700 -0.013 0.000 2.200 392 N HA -0.219 4.512 4.740 -0.014 0.000 0.199 392 N C 0.263 175.780 175.510 0.012 0.000 0.987 392 N CA 1.445 54.493 53.050 -0.002 0.000 0.908 392 N CB 0.230 38.718 38.487 0.002 0.000 1.035 392 N HN 0.559 nan 8.380 nan 0.000 0.481 396 A N 2.629 125.599 122.820 0.250 0.000 2.327 396 A HA 0.723 5.034 4.320 -0.014 0.000 0.255 396 A C 0.753 178.452 177.584 0.193 0.000 1.099 396 A CA -0.473 51.724 52.037 0.267 0.000 0.801 396 A CB 0.308 19.612 19.000 0.507 0.000 1.062 396 A HN 0.887 nan 8.150 nan 0.000 0.496 397 R N -0.127 120.467 120.500 0.157 0.000 2.694 397 R HA 0.036 4.367 4.340 -0.014 0.000 0.268 397 R C 0.751 177.117 176.300 0.109 0.000 1.061 397 R CA 0.481 56.642 56.100 0.103 0.000 1.133 397 R CB 0.280 30.619 30.300 0.064 0.000 1.020 397 R HN 0.872 nan 8.270 nan 0.000 0.475 398 E N 2.386 122.633 120.200 0.079 0.000 2.097 398 E HA -0.161 4.180 4.350 -0.014 0.000 0.196 398 E C 1.572 178.206 176.600 0.056 0.000 1.000 398 E CA 2.317 58.759 56.400 0.070 0.000 0.804 398 E CB -0.376 29.353 29.700 0.049 0.000 0.740 398 E HN 0.892 nan 8.360 nan 0.000 0.454 399 G N -0.649 108.172 108.800 0.035 0.000 2.650 399 G HA2 0.111 4.062 3.960 -0.014 0.000 0.214 399 G HA3 0.111 4.062 3.960 -0.014 0.000 0.214 399 G C 0.391 175.275 174.900 -0.026 0.000 1.136 399 G CA 0.295 45.400 45.100 0.008 0.000 0.789 399 G HN 0.412 nan 8.290 nan 0.000 0.536 400 A N 0.976 123.779 122.820 -0.029 0.000 2.401 400 A HA 0.551 4.863 4.320 -0.014 0.000 0.259 400 A C 0.466 177.843 177.584 -0.345 0.000 1.103 400 A CA -0.381 51.544 52.037 -0.187 0.000 0.789 400 A CB 0.405 19.315 19.000 -0.150 0.000 1.035 400 A HN 0.292 nan 8.150 nan 0.000 0.491 401 K N 2.166 122.234 120.400 -0.552 0.000 2.270 401 K HA 0.686 4.997 4.320 -0.014 0.000 0.255 401 K C -1.804 174.396 176.600 -0.666 0.000 0.936 401 K CA -0.189 55.853 56.287 -0.409 0.000 0.809 401 K CB 1.244 33.642 32.500 -0.170 0.000 1.131 401 K HN 0.383 nan 8.250 nan 0.000 0.427 402 F N 0.952 120.965 119.950 0.105 0.000 2.588 402 F HA 0.393 4.910 4.527 -0.017 0.000 0.314 402 F C -2.168 173.712 175.800 0.133 0.000 1.069 402 F CA -2.532 55.551 58.000 0.138 0.000 0.931 402 F CB 1.582 40.719 39.000 0.228 0.000 1.260 402 F HN 0.358 nan 8.300 nan 0.000 0.465 403 P HA 0.235 nan 4.420 nan 0.000 0.264 403 P C 0.827 178.343 177.300 0.359 0.000 1.229 403 P CA 0.311 63.601 63.100 0.317 0.000 0.780 403 P CB 0.397 32.288 31.700 0.318 0.000 0.808 404 I N 2.471 123.189 120.570 0.247 0.000 2.335 404 I HA -0.284 3.877 4.170 -0.014 0.000 0.251 404 I C 1.903 178.097 176.117 0.129 0.000 1.129 404 I CA 1.567 62.952 61.300 0.143 0.000 1.402 404 I CB -0.249 37.782 38.000 0.050 0.000 1.069 404 I HN 0.376 nan 8.210 nan 0.000 0.424 405 K N -0.476 120.046 120.400 0.203 0.000 2.217 405 K HA -0.115 4.196 4.320 -0.014 0.000 0.202 405 K C 1.704 178.377 176.600 0.122 0.000 1.051 405 K CA 1.074 57.393 56.287 0.052 0.000 0.952 405 K CB -0.018 32.384 32.500 -0.163 0.000 0.736 405 K HN 0.419 nan 8.250 nan 0.000 0.453 406 W N 1.314 122.761 121.300 0.246 0.000 3.114 406 W HA 0.114 4.766 4.660 -0.013 0.000 0.279 406 W C -0.003 176.711 176.519 0.325 0.000 1.277 406 W CA 0.050 57.573 57.345 0.295 0.000 1.630 406 W CB 0.487 30.088 29.460 0.235 0.000 1.087 406 W HN -0.162 nan 8.180 nan 0.000 0.637 407 T N 1.387 116.187 114.554 0.411 0.000 2.799 407 T HA 0.505 4.846 4.350 -0.014 0.000 0.286 407 T C 0.374 174.967 174.700 -0.178 0.000 0.973 407 T CA -0.396 61.816 62.100 0.187 0.000 1.035 407 T CB 2.009 70.981 68.868 0.173 0.000 0.932 407 T HN -0.031 nan 8.240 nan 0.000 0.469 408 A N 4.994 127.590 122.820 -0.374 0.000 2.520 408 A HA 0.318 4.629 4.320 -0.014 0.000 0.235 408 A C -1.135 175.956 177.584 -0.821 0.000 1.065 408 A CA -1.014 50.426 52.037 -0.995 0.000 0.764 408 A CB -0.204 18.475 19.000 -0.535 0.000 1.002 408 A HN 0.538 nan 8.150 nan 0.000 0.502 409 P HA -0.197 nan 4.420 nan 0.000 0.216 409 P C 1.359 178.312 177.300 -0.578 0.000 1.150 409 P CA 1.631 64.349 63.100 -0.637 0.000 0.837 409 P CB 0.098 31.448 31.700 -0.582 0.000 0.786 410 E N 0.110 119.984 120.200 -0.542 0.000 2.152 410 E HA -0.121 4.221 4.350 -0.014 0.000 0.192 410 E C 1.839 178.142 176.600 -0.496 0.000 0.983 410 E CA 1.513 57.618 56.400 -0.490 0.000 0.818 410 E CB -1.069 28.501 29.700 -0.216 0.000 0.758 410 E HN 0.140 nan 8.360 nan 0.000 0.467 411 A N 1.722 124.168 122.820 -0.623 0.000 1.897 411 A HA 0.010 4.321 4.320 -0.014 0.000 0.215 411 A C 2.385 179.645 177.584 -0.539 0.000 1.181 411 A CA 1.004 52.498 52.037 -0.905 0.000 0.620 411 A CB -0.596 17.356 19.000 -1.746 0.000 0.821 411 A HN 0.216 nan 8.150 nan 0.000 0.443 412 I N 0.213 120.546 120.570 -0.395 0.000 2.226 412 I HA -0.261 3.900 4.170 -0.014 0.000 0.245 412 I C 2.098 178.112 176.117 -0.171 0.000 1.100 412 I CA 1.232 62.435 61.300 -0.162 0.000 1.374 412 I CB -0.307 37.596 38.000 -0.162 0.000 1.057 412 I HN 0.301 nan 8.210 nan 0.000 0.413 413 N N -0.328 118.150 118.700 -0.369 0.000 2.251 413 N HA -0.101 4.631 4.740 -0.014 0.000 0.181 413 N C 1.235 176.595 175.510 -0.249 0.000 1.019 413 N CA 1.384 54.166 53.050 -0.446 0.000 0.862 413 N CB 0.001 37.962 38.487 -0.876 0.000 0.992 413 N HN 0.348 nan 8.380 nan 0.000 0.429 414 Y N -1.479 118.771 120.300 -0.083 0.000 2.471 414 Y HA 0.406 4.947 4.550 -0.015 0.000 0.249 414 Y C 1.626 177.509 175.900 -0.028 0.000 1.116 414 Y CA -0.270 57.798 58.100 -0.055 0.000 1.240 414 Y CB 0.029 38.444 38.460 -0.074 0.000 1.251 414 Y HN 0.051 nan 8.280 nan 0.000 0.527 415 G N 0.943 109.781 108.800 0.063 0.000 2.184 415 G HA2 -0.301 3.650 3.960 -0.014 0.000 0.264 415 G HA3 -0.301 3.650 3.960 -0.014 0.000 0.264 415 G C 0.331 175.275 174.900 0.072 0.000 0.975 415 G CA 0.524 45.699 45.100 0.125 0.000 0.642 415 G HN 0.461 nan 8.290 nan 0.000 0.536 416 T N -0.818 113.707 114.554 -0.048 0.000 2.743 416 T HA 0.685 5.027 4.350 -0.014 0.000 0.293 416 T C -0.275 174.286 174.700 -0.232 0.000 0.945 416 T CA -0.613 61.478 62.100 -0.016 0.000 1.030 416 T CB 1.392 70.283 68.868 0.040 0.000 0.912 416 T HN 0.256 nan 8.240 nan 0.000 0.483 417 F N 2.049 121.972 119.950 -0.044 0.000 2.480 417 F HA 0.708 5.229 4.527 -0.010 0.000 0.329 417 F C 1.024 176.819 175.800 -0.007 0.000 1.091 417 F CA -0.511 57.458 58.000 -0.051 0.000 0.972 417 F CB 2.563 41.513 39.000 -0.082 0.000 1.150 417 F HN 0.957 nan 8.300 nan 0.000 0.467 418 T N -0.702 113.969 114.554 0.194 0.000 2.778 418 T HA 0.335 4.676 4.350 -0.014 0.000 0.293 418 T C 0.385 175.192 174.700 0.179 0.000 1.144 418 T CA -0.607 61.578 62.100 0.142 0.000 1.010 418 T CB 1.030 69.946 68.868 0.079 0.000 1.325 418 T HN 0.412 nan 8.240 nan 0.000 0.515 419 I N 0.941 121.606 120.570 0.160 0.000 2.423 419 I HA -0.009 4.152 4.170 -0.014 0.000 0.254 419 I C 1.953 178.190 176.117 0.201 0.000 1.151 419 I CA 1.484 62.919 61.300 0.224 0.000 1.421 419 I CB -0.454 37.670 38.000 0.207 0.000 1.079 419 I HN 0.540 nan 8.210 nan 0.000 0.431 420 K N -0.085 120.386 120.400 0.118 0.000 2.365 420 K HA 0.071 4.382 4.320 -0.014 0.000 0.199 420 K C 2.122 178.812 176.600 0.150 0.000 1.045 420 K CA 0.915 57.249 56.287 0.078 0.000 0.962 420 K CB -0.337 32.194 32.500 0.052 0.000 0.759 420 K HN 0.323 nan 8.250 nan 0.000 0.469 421 S N 1.604 117.405 115.700 0.169 0.000 2.371 421 S HA -0.090 4.371 4.470 -0.014 0.000 0.224 421 S C 1.312 176.115 174.600 0.338 0.000 1.029 421 S CA 1.066 59.380 58.200 0.190 0.000 0.978 421 S CB -0.090 63.186 63.200 0.126 0.000 0.833 421 S HN 0.266 nan 8.310 nan 0.000 0.466 422 D N 1.371 122.001 120.400 0.384 0.000 2.144 422 D HA -0.043 4.589 4.640 -0.014 0.000 0.199 422 D C 2.023 178.664 176.300 0.568 0.000 0.984 422 D CA 0.636 54.944 54.000 0.513 0.000 0.834 422 D CB -0.468 40.675 40.800 0.571 0.000 0.955 422 D HN 0.171 nan 8.370 nan 0.000 0.465 423 V N 0.922 120.971 119.914 0.226 0.000 2.332 423 V HA -0.211 3.900 4.120 -0.014 0.000 0.248 423 V C 2.185 178.415 176.094 0.227 0.000 1.055 423 V CA 1.312 63.524 62.300 -0.146 0.000 1.038 423 V CB -0.454 31.123 31.823 -0.411 0.000 0.651 423 V HN 0.391 nan 8.190 nan 0.000 0.450 424 W N 1.113 122.514 121.300 0.168 0.000 2.335 424 W HA -0.214 4.438 4.660 -0.014 0.000 0.311 424 W C 2.568 179.325 176.519 0.397 0.000 1.213 424 W CA 2.171 59.697 57.345 0.302 0.000 1.274 424 W CB -0.621 28.987 29.460 0.247 0.000 1.148 424 W HN 0.335 nan 8.180 nan 0.000 0.498 425 S N 0.759 116.871 115.700 0.686 0.000 2.370 425 S HA -0.263 4.198 4.470 -0.014 0.000 0.226 425 S C 1.595 176.495 174.600 0.500 0.000 1.033 425 S CA 1.753 60.315 58.200 0.604 0.000 1.011 425 S CB -1.181 62.345 63.200 0.543 0.000 0.852 425 S HN 0.326 nan 8.310 nan 0.000 0.457 426 F N 2.553 122.714 119.950 0.352 0.000 2.126 426 F HA -0.100 4.418 4.527 -0.015 0.000 0.299 426 F C 2.294 178.173 175.800 0.131 0.000 1.096 426 F CA 1.282 59.445 58.000 0.272 0.000 1.255 426 F CB -0.980 38.267 39.000 0.412 0.000 0.997 426 F HN 0.227 nan 8.300 nan 0.000 0.479 427 G N 1.126 109.983 108.800 0.095 0.000 2.476 427 G HA2 -0.283 3.668 3.960 -0.014 0.000 0.218 427 G HA3 -0.283 3.668 3.960 -0.014 0.000 0.218 427 G C 1.635 176.607 174.900 0.121 0.000 1.164 427 G CA 1.242 46.220 45.100 -0.203 0.000 0.768 427 G HN 0.356 nan 8.290 nan 0.000 0.560 428 I N 0.781 121.552 120.570 0.335 0.000 2.226 428 I HA -0.087 4.074 4.170 -0.014 0.000 0.245 428 I C 2.709 178.854 176.117 0.045 0.000 1.100 428 I CA 0.727 62.112 61.300 0.141 0.000 1.374 428 I CB -1.258 36.733 38.000 -0.015 0.000 1.057 428 I HN 0.185 nan 8.210 nan 0.000 0.413 429 L N 0.413 121.684 121.223 0.080 0.000 2.131 429 L HA -0.199 4.132 4.340 -0.014 0.000 0.210 429 L C 2.559 179.346 176.870 -0.138 0.000 1.092 429 L CA 1.163 56.023 54.840 0.032 0.000 0.759 429 L CB -0.099 41.954 42.059 -0.010 0.000 0.903 429 L HN 0.151 nan 8.230 nan 0.000 0.435 430 L N -0.606 120.443 121.223 -0.291 0.000 2.083 430 L HA -0.224 4.107 4.340 -0.014 0.000 0.209 430 L C 2.743 179.537 176.870 -0.126 0.000 1.083 430 L CA 1.820 56.494 54.840 -0.276 0.000 0.752 430 L CB -1.182 40.678 42.059 -0.332 0.000 0.899 430 L HN 0.497 nan 8.230 nan 0.000 0.433 431 T N -2.723 111.794 114.554 -0.061 0.000 2.746 431 T HA -0.218 4.123 4.350 -0.014 0.000 0.267 431 T C 1.585 176.258 174.700 -0.045 0.000 1.039 431 T CA 1.475 63.554 62.100 -0.035 0.000 1.142 431 T CB -0.355 68.492 68.868 -0.035 0.000 0.866 431 T HN 0.413 nan 8.240 nan 0.000 0.444 432 E N 0.902 121.090 120.200 -0.019 0.000 2.110 432 E HA 0.006 4.348 4.350 -0.014 0.000 0.193 432 E C 2.248 178.830 176.600 -0.030 0.000 0.988 432 E CA 1.167 57.581 56.400 0.022 0.000 0.804 432 E CB -0.367 29.408 29.700 0.125 0.000 0.745 432 E HN 0.559 nan 8.360 nan 0.000 0.458 433 I N 0.549 121.078 120.570 -0.068 0.000 2.142 433 I HA -0.243 3.919 4.170 -0.014 0.000 0.240 433 I C 2.481 178.472 176.117 -0.210 0.000 1.078 433 I CA 0.871 62.103 61.300 -0.115 0.000 1.343 433 I CB -0.227 37.708 38.000 -0.107 0.000 1.046 433 I HN 0.018 nan 8.210 nan 0.000 0.405 434 V N 0.781 120.598 119.914 -0.161 0.000 2.913 434 V HA -0.171 3.940 4.120 -0.014 0.000 0.260 434 V C 2.097 178.085 176.094 -0.176 0.000 1.098 434 V CA 2.213 64.411 62.300 -0.170 0.000 1.121 434 V CB -0.573 31.200 31.823 -0.083 0.000 0.714 434 V HN 0.673 nan 8.190 nan 0.000 0.487 435 T N -3.903 110.577 114.554 -0.124 0.000 3.145 435 T HA 0.128 4.470 4.350 -0.014 0.000 0.255 435 T C 0.590 175.320 174.700 0.051 0.000 1.039 435 T CA 0.006 62.092 62.100 -0.024 0.000 0.928 435 T CB -0.381 68.485 68.868 -0.003 0.000 1.029 435 T HN 0.610 nan 8.240 nan 0.000 0.554 436 H N 1.036 120.105 119.070 -0.002 0.000 2.713 436 H HA -0.184 4.363 4.556 -0.014 0.000 0.311 436 H C 1.464 176.797 175.328 0.009 0.000 1.175 436 H CA 0.985 57.029 56.048 -0.006 0.000 1.143 436 H CB -1.858 27.887 29.762 -0.028 0.000 1.434 436 H HN 0.948 nan 8.280 nan 0.000 0.418 437 G N 0.065 108.908 108.800 0.072 0.000 2.136 437 G HA2 -0.346 3.606 3.960 -0.014 0.000 0.242 437 G HA3 -0.346 3.606 3.960 -0.014 0.000 0.242 437 G C 0.363 175.325 174.900 0.103 0.000 0.989 437 G CA 0.421 45.577 45.100 0.093 0.000 0.682 437 G HN 0.706 nan 8.290 nan 0.000 0.522 438 R N 0.104 120.653 120.500 0.081 0.000 2.643 438 R HA 0.416 4.748 4.340 -0.014 0.000 0.270 438 R C 0.984 177.336 176.300 0.087 0.000 1.061 438 R CA -0.571 55.572 56.100 0.072 0.000 1.107 438 R CB 0.118 30.443 30.300 0.041 0.000 0.999 438 R HN 0.289 nan 8.270 nan 0.000 0.460 439 I N 6.404 127.035 120.570 0.102 0.000 2.741 439 I HA -0.032 4.129 4.170 -0.014 0.000 0.288 439 I C -1.717 174.391 176.117 -0.014 0.000 1.192 439 I CA -1.280 60.084 61.300 0.108 0.000 1.426 439 I CB 0.404 38.487 38.000 0.139 0.000 1.367 439 I HN 0.497 nan 8.210 nan 0.000 0.563 440 P HA -0.025 nan 4.420 nan 0.000 0.268 440 P C -1.015 176.249 177.300 -0.059 0.000 1.208 440 P CA 0.058 62.996 63.100 -0.270 0.000 0.777 440 P CB 0.132 31.519 31.700 -0.522 0.000 0.875 441 Y N -1.732 118.470 120.300 -0.165 0.000 3.038 441 Y HA -0.150 4.391 4.550 -0.015 0.000 0.176 441 Y C -1.839 174.015 175.900 -0.078 0.000 1.628 441 Y CA -0.518 57.507 58.100 -0.125 0.000 1.020 441 Y CB -2.698 35.678 38.460 -0.140 0.000 1.423 441 Y HN 0.417 nan 8.280 nan 0.000 0.418 442 P HA 0.112 nan 4.420 nan 0.000 0.260 442 P C 1.020 178.341 177.300 0.035 0.000 1.172 442 P CA 2.239 65.351 63.100 0.019 0.000 0.760 442 P CB 0.514 32.208 31.700 -0.010 0.000 0.773 443 G N 2.484 111.305 108.800 0.035 0.000 2.225 443 G HA2 -0.289 3.662 3.960 -0.014 0.000 0.267 443 G HA3 -0.289 3.662 3.960 -0.014 0.000 0.267 443 G C -0.030 174.889 174.900 0.031 0.000 1.024 443 G CA -0.039 45.078 45.100 0.029 0.000 0.784 443 G HN 0.456 nan 8.290 nan 0.000 0.507 444 M N 1.000 120.625 119.600 0.041 0.000 2.456 444 M HA 0.479 4.951 4.480 -0.014 0.000 0.324 444 M C 0.831 177.133 176.300 0.004 0.000 1.124 444 M CA -0.432 54.881 55.300 0.021 0.000 0.959 444 M CB 2.020 34.633 32.600 0.022 0.000 1.692 444 M HN 0.310 nan 8.290 nan 0.000 0.444 445 T N -1.708 112.841 114.554 -0.009 0.000 2.849 445 T HA 0.264 4.605 4.350 -0.014 0.000 0.284 445 T C 0.939 175.610 174.700 -0.049 0.000 1.004 445 T CA -0.795 61.297 62.100 -0.014 0.000 1.021 445 T CB 0.624 69.488 68.868 -0.008 0.000 1.013 445 T HN 0.590 nan 8.240 nan 0.000 0.527 446 N N 1.887 120.564 118.700 -0.039 0.000 2.060 446 N HA -0.069 4.662 4.740 -0.014 0.000 0.195 446 N C -0.962 174.500 175.510 -0.081 0.000 1.028 446 N CA 1.389 54.400 53.050 -0.066 0.000 0.861 446 N CB -1.825 36.648 38.487 -0.023 0.000 1.029 446 N HN 0.551 nan 8.380 nan 0.000 0.428 447 P HA -0.070 nan 4.420 nan 0.000 0.217 447 P C 1.183 178.447 177.300 -0.059 0.000 1.150 447 P CA 1.202 64.271 63.100 -0.051 0.000 0.832 447 P CB -0.002 31.679 31.700 -0.031 0.000 0.787 448 E N -0.576 119.592 120.200 -0.054 0.000 2.058 448 E HA -0.133 4.208 4.350 -0.014 0.000 0.194 448 E C 1.980 178.527 176.600 -0.089 0.000 0.997 448 E CA 1.174 57.545 56.400 -0.048 0.000 0.801 448 E CB -0.733 28.951 29.700 -0.026 0.000 0.746 448 E HN 0.029 nan 8.360 nan 0.000 0.450 449 V N 1.660 121.470 119.914 -0.173 0.000 2.233 449 V HA -0.297 3.815 4.120 -0.014 0.000 0.247 449 V C 2.324 178.272 176.094 -0.244 0.000 1.050 449 V CA 1.809 63.904 62.300 -0.341 0.000 1.010 449 V CB -0.509 30.938 31.823 -0.627 0.000 0.637 449 V HN 0.268 nan 8.190 nan 0.000 0.444 450 I N -0.092 120.364 120.570 -0.189 0.000 2.145 450 I HA -0.410 3.752 4.170 -0.014 0.000 0.244 450 I C 2.714 178.773 176.117 -0.098 0.000 1.075 450 I CA 2.435 63.653 61.300 -0.136 0.000 1.332 450 I CB -0.428 37.505 38.000 -0.111 0.000 1.033 450 I HN 0.456 nan 8.210 nan 0.000 0.410 451 Q N 1.034 120.787 119.800 -0.079 0.000 2.079 451 Q HA -0.216 4.115 4.340 -0.014 0.000 0.200 451 Q C 1.990 177.958 176.000 -0.052 0.000 0.974 451 Q CA 1.730 57.498 55.803 -0.059 0.000 0.840 451 Q CB -0.127 28.585 28.738 -0.043 0.000 0.898 451 Q HN 0.527 nan 8.270 nan 0.000 0.430 452 N N 0.033 118.723 118.700 -0.017 0.000 2.084 452 N HA -0.147 4.584 4.740 -0.014 0.000 0.190 452 N C 1.984 177.517 175.510 0.039 0.000 1.030 452 N CA 1.384 54.470 53.050 0.059 0.000 0.849 452 N CB -0.112 38.469 38.487 0.157 0.000 1.012 452 N HN 0.280 nan 8.380 nan 0.000 0.423 453 L N 1.534 122.773 121.223 0.028 0.000 2.013 453 L HA -0.198 4.133 4.340 -0.014 0.000 0.212 453 L C 2.109 178.988 176.870 0.015 0.000 1.073 453 L CA 1.440 56.315 54.840 0.057 0.000 0.753 453 L CB -0.468 41.615 42.059 0.040 0.000 0.890 453 L HN 0.225 nan 8.230 nan 0.000 0.432 454 E N -0.229 119.948 120.200 -0.038 0.000 2.204 454 E HA -0.177 4.164 4.350 -0.014 0.000 0.194 454 E C 2.220 178.775 176.600 -0.075 0.000 0.989 454 E CA 0.608 56.977 56.400 -0.052 0.000 0.824 454 E CB -0.006 29.656 29.700 -0.064 0.000 0.756 454 E HN 0.446 nan 8.360 nan 0.000 0.477 455 R N -0.591 119.829 120.500 -0.134 0.000 2.235 455 R HA -0.021 4.310 4.340 -0.014 0.000 0.213 455 R C 1.403 177.582 176.300 -0.201 0.000 1.059 455 R CA 0.691 56.647 56.100 -0.240 0.000 0.997 455 R CB 0.226 30.225 30.300 -0.501 0.000 0.884 455 R HN 0.292 nan 8.270 nan 0.000 0.462 456 G N -0.787 107.971 108.800 -0.071 0.000 2.195 456 G HA2 -0.249 3.703 3.960 -0.014 0.000 0.224 456 G HA3 -0.249 3.703 3.960 -0.014 0.000 0.224 456 G C -0.129 174.873 174.900 0.171 0.000 0.990 456 G CA -0.400 44.725 45.100 0.041 0.000 0.639 456 G HN 0.119 nan 8.290 nan 0.000 0.514 457 Y N 0.974 121.313 120.300 0.065 0.000 2.330 457 Y HA 0.757 5.299 4.550 -0.014 0.000 0.341 457 Y C 1.292 177.241 175.900 0.082 0.000 1.278 457 Y CA -0.757 57.387 58.100 0.073 0.000 1.453 457 Y CB 0.471 38.966 38.460 0.059 0.000 1.342 457 Y HN 0.123 nan 8.280 nan 0.000 0.590 458 R N 0.444 121.089 120.500 0.242 0.000 2.869 458 R HA 0.339 4.670 4.340 -0.014 0.000 0.263 458 R C -0.676 175.649 176.300 0.041 0.000 1.066 458 R CA -1.503 54.656 56.100 0.098 0.000 0.960 458 R CB 1.310 31.703 30.300 0.156 0.000 1.221 458 R HN 0.776 nan 8.270 nan 0.000 0.474 459 M N 1.599 121.048 119.600 -0.252 0.000 2.260 459 M HA 0.009 4.480 4.480 -0.014 0.000 0.348 459 M C -0.230 176.093 176.300 0.037 0.000 1.342 459 M CA 0.091 55.220 55.300 -0.285 0.000 1.040 459 M CB 0.512 32.645 32.600 -0.779 0.000 1.810 459 M HN 0.195 nan 8.290 nan 0.000 0.453 460 V N 6.968 126.869 119.914 -0.022 0.000 2.681 460 V HA -0.119 3.993 4.120 -0.014 0.000 0.306 460 V C 0.750 176.777 176.094 -0.111 0.000 1.077 460 V CA 0.496 62.763 62.300 -0.055 0.000 1.224 460 V CB -0.251 31.521 31.823 -0.086 0.000 0.879 460 V HN 0.821 nan 8.190 nan 0.000 0.494 461 R N 5.034 125.304 120.500 -0.383 0.000 2.955 461 R HA -0.050 4.282 4.340 -0.014 0.000 0.334 461 R C -2.154 173.971 176.300 -0.291 0.000 0.778 461 R CA -0.723 54.977 56.100 -0.668 0.000 1.110 461 R CB -0.440 29.423 30.300 -0.728 0.000 0.889 461 R HN 0.540 nan 8.270 nan 0.000 0.396 462 P HA -0.050 nan 4.420 nan 0.000 0.269 462 P C -0.584 176.654 177.300 -0.103 0.000 1.215 462 P CA -0.013 63.026 63.100 -0.102 0.000 0.780 462 P CB 0.512 32.181 31.700 -0.053 0.000 0.898 463 D N 2.468 122.825 120.400 -0.072 0.000 2.488 463 D HA -0.051 4.580 4.640 -0.014 0.000 0.238 463 D C 0.693 176.965 176.300 -0.045 0.000 1.138 463 D CA 0.683 54.648 54.000 -0.058 0.000 0.873 463 D CB -0.195 40.585 40.800 -0.034 0.000 1.183 463 D HN 0.373 nan 8.370 nan 0.000 0.458 464 N N 0.190 118.861 118.700 -0.048 0.000 2.735 464 N HA -0.217 4.514 4.740 -0.014 0.000 0.248 464 N C -0.435 175.053 175.510 -0.038 0.000 1.083 464 N CA 0.375 53.404 53.050 -0.034 0.000 0.703 464 N CB -1.619 36.863 38.487 -0.009 0.000 1.005 464 N HN 0.366 nan 8.380 nan 0.000 0.550 465 C N 1.740 121.005 119.300 -0.058 0.000 2.265 465 C HA 0.379 4.831 4.460 -0.014 0.000 0.332 465 C C -1.715 173.247 174.990 -0.047 0.000 1.248 465 C CA -1.578 57.412 59.018 -0.047 0.000 1.727 465 C CB -0.202 27.509 27.740 -0.048 0.000 2.348 465 C HN 0.203 nan 8.230 nan 0.000 0.519 466 P HA 0.063 nan 4.420 nan 0.000 0.264 466 P C 0.528 177.806 177.300 -0.037 0.000 1.183 466 P CA 0.539 63.602 63.100 -0.062 0.000 0.763 466 P CB 0.538 32.180 31.700 -0.096 0.000 0.807 467 E N 2.353 122.529 120.200 -0.040 0.000 2.153 467 E HA -0.217 4.125 4.350 -0.014 0.000 0.194 467 E C 1.301 177.912 176.600 0.019 0.000 0.988 467 E CA 1.583 57.994 56.400 0.019 0.000 0.811 467 E CB -0.226 29.476 29.700 0.003 0.000 0.746 467 E HN 0.494 nan 8.360 nan 0.000 0.466 468 E N -0.394 119.744 120.200 -0.104 0.000 2.058 468 E HA -0.195 4.147 4.350 -0.014 0.000 0.194 468 E C 1.983 178.597 176.600 0.023 0.000 0.997 468 E CA 1.244 57.545 56.400 -0.166 0.000 0.801 468 E CB -0.200 29.095 29.700 -0.676 0.000 0.746 468 E HN 0.236 nan 8.360 nan 0.000 0.450 469 L N 0.113 121.343 121.223 0.010 0.000 2.056 469 L HA -0.181 4.151 4.340 -0.014 0.000 0.207 469 L C 2.218 179.128 176.870 0.067 0.000 1.078 469 L CA 1.586 56.514 54.840 0.148 0.000 0.749 469 L CB -0.559 41.556 42.059 0.094 0.000 0.901 469 L HN 0.144 nan 8.230 nan 0.000 0.433 470 Y N 0.104 120.367 120.300 -0.061 0.000 2.151 470 Y HA -0.306 4.235 4.550 -0.014 0.000 0.284 470 Y C 2.527 178.359 175.900 -0.114 0.000 1.166 470 Y CA 2.078 60.124 58.100 -0.091 0.000 1.163 470 Y CB -0.240 38.188 38.460 -0.054 0.000 0.974 470 Y HN 0.338 nan 8.280 nan 0.000 0.511 471 Q N -0.590 119.170 119.800 -0.067 0.000 2.167 471 Q HA -0.134 4.198 4.340 -0.014 0.000 0.202 471 Q C 2.365 178.266 176.000 -0.164 0.000 0.970 471 Q CA 1.124 56.845 55.803 -0.137 0.000 0.855 471 Q CB -0.666 28.070 28.738 -0.004 0.000 0.911 471 Q HN 0.503 nan 8.270 nan 0.000 0.438 472 L N 0.337 121.513 121.223 -0.079 0.000 2.056 472 L HA -0.130 4.202 4.340 -0.014 0.000 0.207 472 L C 2.190 178.862 176.870 -0.329 0.000 1.078 472 L CA 1.489 56.269 54.840 -0.100 0.000 0.749 472 L CB -0.438 41.636 42.059 0.025 0.000 0.901 472 L HN 0.158 nan 8.230 nan 0.000 0.433 473 M N -1.190 118.092 119.600 -0.529 0.000 2.082 473 M HA -0.270 4.202 4.480 -0.014 0.000 0.258 473 M C 2.334 177.752 176.300 -1.471 0.000 1.069 473 M CA 1.859 56.488 55.300 -1.118 0.000 1.102 473 M CB -0.575 31.297 32.600 -1.214 0.000 1.336 473 M HN 0.147 nan 8.290 nan 0.000 0.404 474 R N 0.465 120.381 120.500 -0.973 0.000 2.091 474 R HA -0.102 4.229 4.340 -0.014 0.000 0.238 474 R C 2.228 178.305 176.300 -0.371 0.000 1.136 474 R CA 1.296 57.049 56.100 -0.578 0.000 0.959 474 R CB -0.736 29.332 30.300 -0.387 0.000 0.856 474 R HN 0.422 nan 8.270 nan 0.000 0.437 475 L N 0.132 121.165 121.223 -0.317 0.000 2.013 475 L HA -0.291 4.041 4.340 -0.014 0.000 0.212 475 L C 2.610 179.347 176.870 -0.222 0.000 1.073 475 L CA 1.341 56.064 54.840 -0.195 0.000 0.753 475 L CB -0.707 41.282 42.059 -0.118 0.000 0.890 475 L HN 0.362 nan 8.230 nan 0.000 0.432 476 C N -1.227 117.840 119.300 -0.388 0.000 2.419 476 C HA -0.158 4.294 4.460 -0.014 0.000 0.281 476 C C 1.847 176.683 174.990 -0.255 0.000 1.336 476 C CA 0.072 58.880 59.018 -0.350 0.000 1.770 476 C CB -1.040 26.409 27.740 -0.485 0.000 1.929 476 C HN 0.650 nan 8.230 nan 0.000 0.509 477 W N 1.163 122.228 121.300 -0.391 0.000 3.194 477 W HA 0.301 4.952 4.660 -0.015 0.000 0.408 477 W C 0.548 177.004 176.519 -0.105 0.000 1.072 477 W CA -1.158 55.764 57.345 -0.704 0.000 1.953 477 W CB -0.915 27.912 29.460 -1.055 0.000 1.091 477 W HN 0.302 nan 8.180 nan 0.000 0.699 478 K N 1.306 121.814 120.400 0.180 0.000 2.489 478 K HA -0.097 4.215 4.320 -0.014 0.000 0.278 478 K C 1.249 178.032 176.600 0.304 0.000 1.000 478 K CA 0.297 56.696 56.287 0.186 0.000 1.012 478 K CB 1.272 33.822 32.500 0.084 0.000 0.903 478 K HN -0.089 nan 8.250 nan 0.000 0.485 479 E N 3.338 123.678 120.200 0.234 0.000 2.048 479 E HA -0.222 4.119 4.350 -0.014 0.000 0.202 479 E C -0.119 176.561 176.600 0.134 0.000 1.021 479 E CA 1.738 58.251 56.400 0.189 0.000 0.825 479 E CB 0.197 29.966 29.700 0.116 0.000 0.756 479 E HN 0.353 nan 8.360 nan 0.000 0.454 480 R N 0.380 120.938 120.500 0.098 0.000 2.248 480 R HA 0.111 4.442 4.340 -0.014 0.000 0.328 480 R C -1.855 174.488 176.300 0.072 0.000 1.067 480 R CA -1.327 54.812 56.100 0.065 0.000 0.924 480 R CB 0.550 30.874 30.300 0.040 0.000 1.013 480 R HN 0.162 nan 8.270 nan 0.000 0.454 481 P HA -0.328 nan 4.420 nan 0.000 0.219 481 P C 1.119 178.440 177.300 0.035 0.000 1.161 481 P CA 1.549 64.684 63.100 0.059 0.000 0.909 481 P CB 0.147 31.867 31.700 0.033 0.000 0.793 482 E N -0.694 119.517 120.200 0.018 0.000 2.265 482 E HA -0.207 4.134 4.350 -0.014 0.000 0.196 482 E C 0.982 177.572 176.600 -0.016 0.000 0.996 482 E CA 1.354 57.754 56.400 -0.001 0.000 0.832 482 E CB -1.061 28.637 29.700 -0.003 0.000 0.756 482 E HN 0.282 nan 8.360 nan 0.000 0.491 483 D N 1.156 121.553 120.400 -0.005 0.000 2.312 483 D HA -0.002 4.630 4.640 -0.014 0.000 0.211 483 D C 0.452 176.728 176.300 -0.041 0.000 0.964 483 D CA 0.391 54.377 54.000 -0.022 0.000 0.877 483 D CB -0.050 40.750 40.800 -0.000 0.000 0.924 483 D HN 0.209 nan 8.370 nan 0.000 0.515 484 R N 1.509 121.995 120.500 -0.023 0.000 2.641 484 R HA 0.246 4.578 4.340 -0.014 0.000 0.269 484 R C -2.102 174.131 176.300 -0.111 0.000 1.074 484 R CA -1.207 54.863 56.100 -0.049 0.000 1.133 484 R CB 0.029 30.329 30.300 0.001 0.000 1.029 484 R HN 0.036 nan 8.270 nan 0.000 0.488 485 P HA -0.004 nan 4.420 nan 0.000 0.274 485 P C -0.297 176.901 177.300 -0.170 0.000 1.256 485 P CA -0.389 62.611 63.100 -0.168 0.000 0.795 485 P CB 0.433 32.097 31.700 -0.060 0.000 1.038 486 T N -2.089 112.401 114.554 -0.106 0.000 2.856 486 T HA 0.112 4.453 4.350 -0.014 0.000 0.306 486 T C 0.982 175.624 174.700 -0.097 0.000 1.062 486 T CA 0.005 62.060 62.100 -0.074 0.000 1.083 486 T CB -0.201 68.674 68.868 0.012 0.000 0.984 486 T HN 0.103 nan 8.240 nan 0.000 0.542 487 F N 0.365 120.284 119.950 -0.052 0.000 2.259 487 F HA 0.108 4.627 4.527 -0.014 0.000 0.298 487 F C 2.287 178.020 175.800 -0.111 0.000 1.088 487 F CA 1.055 58.969 58.000 -0.143 0.000 1.358 487 F CB -0.613 38.288 39.000 -0.165 0.000 1.040 487 F HN 0.723 nan 8.300 nan 0.000 0.505 488 D N -1.282 119.197 120.400 0.130 0.000 2.144 488 D HA -0.265 4.367 4.640 -0.014 0.000 0.199 488 D C 2.128 178.461 176.300 0.056 0.000 0.984 488 D CA 1.012 55.057 54.000 0.075 0.000 0.834 488 D CB -0.208 40.635 40.800 0.071 0.000 0.955 488 D HN 0.316 nan 8.370 nan 0.000 0.465 489 Y N 0.753 121.022 120.300 -0.052 0.000 2.145 489 Y HA -0.161 4.380 4.550 -0.015 0.000 0.286 489 Y C 1.812 177.648 175.900 -0.107 0.000 1.145 489 Y CA 1.457 59.511 58.100 -0.078 0.000 1.148 489 Y CB -0.329 38.078 38.460 -0.088 0.000 0.981 489 Y HN 0.007 nan 8.280 nan 0.000 0.507 490 L N 0.012 121.170 121.223 -0.108 0.000 2.042 490 L HA -0.252 4.079 4.340 -0.014 0.000 0.210 490 L C 2.826 179.569 176.870 -0.211 0.000 1.076 490 L CA 1.790 56.508 54.840 -0.205 0.000 0.749 490 L CB -0.647 41.296 42.059 -0.193 0.000 0.893 490 L HN 0.167 nan 8.230 nan 0.000 0.432 491 R N 0.251 120.672 120.500 -0.133 0.000 2.080 491 R HA -0.208 4.124 4.340 -0.014 0.000 0.236 491 R C 2.578 178.798 176.300 -0.134 0.000 1.137 491 R CA 2.185 58.229 56.100 -0.093 0.000 0.943 491 R CB -0.272 30.005 30.300 -0.039 0.000 0.846 491 R HN 0.503 nan 8.270 nan 0.000 0.431 492 S N -0.487 115.106 115.700 -0.178 0.000 2.406 492 S HA -0.060 4.402 4.470 -0.014 0.000 0.228 492 S C 2.110 176.535 174.600 -0.292 0.000 1.020 492 S CA 1.150 59.244 58.200 -0.177 0.000 0.965 492 S CB -0.368 62.752 63.200 -0.132 0.000 0.798 492 S HN 0.162 nan 8.310 nan 0.000 0.488 493 V N 2.178 121.783 119.914 -0.516 0.000 2.295 493 V HA -0.106 4.005 4.120 -0.014 0.000 0.246 493 V C 2.589 178.262 176.094 -0.701 0.000 1.049 493 V CA 1.806 63.691 62.300 -0.692 0.000 1.024 493 V CB -0.843 30.414 31.823 -0.944 0.000 0.648 493 V HN 0.449 nan 8.190 nan 0.000 0.447 494 L N -0.378 120.557 121.223 -0.480 0.000 2.046 494 L HA -0.225 4.106 4.340 -0.014 0.000 0.208 494 L C 2.579 179.462 176.870 0.023 0.000 1.077 494 L CA 1.793 56.493 54.840 -0.233 0.000 0.747 494 L CB -0.653 41.373 42.059 -0.055 0.000 0.896 494 L HN 0.376 nan 8.230 nan 0.000 0.432 495 E N -0.093 120.134 120.200 0.044 0.000 2.097 495 E HA -0.256 4.085 4.350 -0.014 0.000 0.196 495 E C 1.778 178.450 176.600 0.120 0.000 1.000 495 E CA 1.461 57.977 56.400 0.194 0.000 0.804 495 E CB -0.094 29.675 29.700 0.114 0.000 0.740 495 E HN 0.460 nan 8.360 nan 0.000 0.454 496 D N -0.129 120.281 120.400 0.016 0.000 2.117 496 D HA -0.137 4.495 4.640 -0.014 0.000 0.197 496 D C 1.636 178.063 176.300 0.212 0.000 0.987 496 D CA 0.815 54.846 54.000 0.051 0.000 0.829 496 D CB -0.157 40.647 40.800 0.006 0.000 0.961 496 D HN 0.105 nan 8.370 nan 0.000 0.460 497 F N 0.090 120.065 119.950 0.041 0.000 2.234 497 F HA -0.066 4.453 4.527 -0.014 0.000 0.299 497 F C 2.113 177.977 175.800 0.108 0.000 1.087 497 F CA 0.175 58.208 58.000 0.055 0.000 1.340 497 F CB -1.037 37.997 39.000 0.057 0.000 1.031 497 F HN -0.024 nan 8.300 nan 0.000 0.500 498 F N 1.063 121.123 119.950 0.182 0.000 2.270 498 F HA -0.039 4.479 4.527 -0.014 0.000 0.295 498 F C 2.377 178.218 175.800 0.068 0.000 1.087 498 F CA 1.705 59.767 58.000 0.104 0.000 1.365 498 F CB -1.121 37.928 39.000 0.081 0.000 1.056 498 F HN -0.078 nan 8.300 nan 0.000 0.506 499 T N -1.670 112.622 114.554 -0.436 0.000 3.055 499 T HA 0.201 4.543 4.350 -0.014 0.000 0.265 499 T C 1.952 176.540 174.700 -0.187 0.000 1.111 499 T CA 0.649 62.467 62.100 -0.470 0.000 1.118 499 T CB -0.664 67.984 68.868 -0.367 0.000 0.909 499 T HN 0.286 nan 8.240 nan 0.000 0.501 500 A N 1.748 124.527 122.820 -0.069 0.000 2.021 500 A HA 0.243 4.554 4.320 -0.014 0.000 0.216 500 A C 1.947 179.521 177.584 -0.016 0.000 1.163 500 A CA 1.063 53.087 52.037 -0.021 0.000 0.676 500 A CB -0.723 18.292 19.000 0.025 0.000 0.818 500 A HN 0.714 nan 8.150 nan 0.000 0.453 501 T N -3.582 110.976 114.554 0.007 0.000 2.990 501 T HA 0.688 5.030 4.350 -0.014 0.000 0.296 501 T C 0.090 174.804 174.700 0.023 0.000 1.189 501 T CA 0.720 62.837 62.100 0.028 0.000 0.938 501 T CB 0.782 69.692 68.868 0.070 0.000 1.994 501 T HN 1.207 nan 8.240 nan 0.000 0.584 502 E N 0.000 120.236 120.200 0.059 0.000 2.725 502 E HA 0.000 4.341 4.350 -0.014 0.000 0.291 502 E CA 0.000 nan 56.400 nan 0.000 0.976 502 E CB 0.000 nan 29.700 nan 0.000 0.812 502 E HN 0.000 nan 8.360 nan 0.000 0.440