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 3miy_1_B DATA FIRST_RESID 355 DATA SEQUENCE GSVIDPSELT FVQEIGSGXX GLVHLGYWLN KDKVAIKTIX XXXXSEEDFI DATA SEQUENCE EEAEVMMKLS HPKLVQLYGV CLEQAPICLV FEFMEHGCLS DYLRTQRGLF DATA SEQUENCE AAETLLGMCL DVCEGMAYLE EASVIHRDLA ARNCLVGENQ VIKVSDFGXX DATA SEQUENCE XXXXXXXXXX XXXXXXPVKW ASPEVFSFSR YSSKSDVWSF GVLMWEVFSE DATA SEQUENCE GKIPYENRSN SEVVEDISTG FRLYKPRLAS THVYQIMNHC WKERPEDRPA DATA SEQUENCE FSRLLRQLAA IAASG 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 355 G HA2 0.000 nan 3.960 nan 0.000 0.244 355 G HA3 0.000 3.966 3.960 0.010 0.000 0.244 355 G C 0.000 174.873 174.900 -0.044 0.000 0.946 355 G CA 0.000 45.067 45.100 -0.054 0.000 0.502 356 S N -0.776 114.894 115.700 -0.049 0.000 2.545 356 S HA 0.473 4.949 4.470 0.010 0.000 0.275 356 S C 0.484 175.050 174.600 -0.056 0.000 1.299 356 S CA -0.406 57.780 58.200 -0.023 0.000 1.048 356 S CB 1.415 64.628 63.200 0.021 0.000 0.938 356 S HN 0.632 nan 8.310 nan 0.000 0.496 357 V N 4.938 124.844 119.914 -0.013 0.000 2.530 357 V HA 0.307 4.433 4.120 0.010 0.000 0.282 357 V C 0.081 176.180 176.094 0.009 0.000 1.048 357 V CA -0.148 62.143 62.300 -0.014 0.000 0.997 357 V CB 0.630 32.460 31.823 0.012 0.000 0.987 357 V HN 0.700 nan 8.190 nan 0.000 0.477 358 I N 3.983 124.533 120.570 -0.034 0.000 2.378 358 I HA 0.322 4.498 4.170 0.010 0.000 0.291 358 I C 0.153 176.313 176.117 0.071 0.000 0.992 358 I CA -0.392 60.910 61.300 0.004 0.000 1.154 358 I CB 1.604 39.444 38.000 -0.266 0.000 1.315 358 I HN 0.590 nan 8.210 nan 0.000 0.448 359 D N 7.771 128.262 120.400 0.151 0.000 2.350 359 D HA 0.136 4.782 4.640 0.010 0.000 0.249 359 D C -1.733 174.648 176.300 0.136 0.000 1.119 359 D CA -1.484 52.591 54.000 0.124 0.000 0.886 359 D CB 2.172 43.045 40.800 0.122 0.000 1.195 359 D HN 0.215 nan 8.370 nan 0.000 0.437 360 P HA -0.176 nan 4.420 nan 0.000 0.216 360 P C 1.362 178.749 177.300 0.144 0.000 1.150 360 P CA 1.245 64.424 63.100 0.131 0.000 0.843 360 P CB 0.078 31.832 31.700 0.091 0.000 0.787 361 S N -0.743 115.025 115.700 0.113 0.000 2.474 361 S HA -0.137 4.339 4.470 0.010 0.000 0.235 361 S C 1.584 176.251 174.600 0.112 0.000 0.997 361 S CA 0.966 59.223 58.200 0.096 0.000 0.949 361 S CB -1.005 62.233 63.200 0.065 0.000 0.766 361 S HN 0.281 nan 8.310 nan 0.000 0.517 362 E N 0.363 120.659 120.200 0.161 0.000 2.489 362 E HA 0.287 4.643 4.350 0.010 0.000 0.193 362 E C -0.317 176.443 176.600 0.267 0.000 1.057 362 E CA -0.030 56.486 56.400 0.193 0.000 0.866 362 E CB 0.106 29.997 29.700 0.318 0.000 0.916 362 E HN 0.530 nan 8.360 nan 0.000 0.500 363 L N 1.034 122.391 121.223 0.223 0.000 2.307 363 L HA 0.333 4.679 4.340 0.010 0.000 0.284 363 L C -0.257 176.706 176.870 0.154 0.000 1.023 363 L CA -0.547 54.387 54.840 0.157 0.000 0.810 363 L CB 1.940 44.049 42.059 0.083 0.000 1.231 363 L HN -0.151 nan 8.230 nan 0.000 0.423 364 T N 2.562 117.169 114.554 0.088 0.000 2.770 364 T HA 0.478 4.834 4.350 0.010 0.000 0.283 364 T C -0.533 174.202 174.700 0.059 0.000 0.988 364 T CA -0.293 61.894 62.100 0.145 0.000 0.957 364 T CB 0.470 69.434 68.868 0.160 0.000 0.930 364 T HN 0.067 nan 8.240 nan 0.000 0.443 365 F N 2.776 122.751 119.950 0.041 0.000 2.391 365 F HA 0.338 4.872 4.527 0.012 0.000 0.359 365 F C 1.146 176.985 175.800 0.066 0.000 1.122 365 F CA -0.651 57.354 58.000 0.008 0.000 1.120 365 F CB 0.889 39.801 39.000 -0.147 0.000 1.142 365 F HN 0.347 nan 8.300 nan 0.000 0.483 366 V N 2.085 122.130 119.914 0.219 0.000 2.484 366 V HA 0.043 4.169 4.120 0.010 0.000 0.236 366 V C 0.171 176.391 176.094 0.211 0.000 1.062 366 V CA 0.730 63.142 62.300 0.188 0.000 1.081 366 V CB -0.128 31.781 31.823 0.143 0.000 0.751 366 V HN 0.741 nan 8.190 nan 0.000 0.484 367 Q N -0.250 119.692 119.800 0.237 0.000 2.377 367 Q HA 0.466 4.812 4.340 0.010 0.000 0.279 367 Q C -0.979 175.134 176.000 0.188 0.000 1.049 367 Q CA -0.625 55.308 55.803 0.217 0.000 0.825 367 Q CB 2.270 31.080 28.738 0.121 0.000 1.401 367 Q HN 0.348 nan 8.270 nan 0.000 0.404 368 E N 2.549 122.763 120.200 0.024 0.000 2.290 368 E HA 0.152 4.508 4.350 0.010 0.000 0.277 368 E C 0.232 176.755 176.600 -0.129 0.000 1.035 368 E CA -0.035 56.153 56.400 -0.353 0.000 0.873 368 E CB 0.584 30.077 29.700 -0.345 0.000 1.029 368 E HN 0.718 nan 8.360 nan 0.000 0.419 369 I N 1.058 121.560 120.570 -0.113 0.000 4.288 369 I HA 0.466 4.642 4.170 0.010 0.000 0.331 369 I C 0.621 176.719 176.117 -0.032 0.000 1.322 369 I CA -0.431 60.857 61.300 -0.021 0.000 1.149 369 I CB 1.011 39.038 38.000 0.046 0.000 1.112 369 I HN 0.365 nan 8.210 nan 0.000 0.403 370 G N 0.487 109.249 108.800 -0.063 0.000 2.733 370 G HA2 0.651 4.617 3.960 0.010 0.000 0.297 370 G HA3 0.651 4.617 3.960 0.010 0.000 0.297 370 G C -1.468 173.410 174.900 -0.038 0.000 1.422 370 G CA -0.399 44.678 45.100 -0.039 0.000 0.942 370 G HN 0.057 nan 8.290 nan 0.000 0.510 371 S N -0.808 114.883 115.700 -0.016 0.000 2.575 371 S HA 0.875 5.351 4.470 0.010 0.000 0.278 371 S C 0.108 174.712 174.600 0.006 0.000 1.139 371 S CA -0.304 57.895 58.200 -0.003 0.000 0.954 371 S CB 1.912 65.111 63.200 -0.003 0.000 1.054 371 S HN 1.280 nan 8.310 nan 0.000 0.483 376 L N 1.217 122.497 121.223 0.094 0.000 2.344 376 L HA 0.793 5.139 4.340 0.010 0.000 0.272 376 L C -0.011 176.944 176.870 0.142 0.000 1.035 376 L CA -1.363 53.534 54.840 0.095 0.000 0.807 376 L CB 2.161 44.297 42.059 0.127 0.000 1.237 376 L HN 0.199 nan 8.230 nan 0.000 0.442 377 V N 0.616 120.564 119.914 0.056 0.000 2.487 377 V HA 0.386 4.512 4.120 0.010 0.000 0.298 377 V C -0.976 175.116 176.094 -0.002 0.000 1.028 377 V CA -0.653 61.696 62.300 0.081 0.000 0.860 377 V CB 1.532 33.369 31.823 0.022 0.000 0.991 377 V HN 0.620 nan 8.190 nan 0.000 0.427 378 H N 2.777 121.935 119.070 0.147 0.000 2.538 378 H HA 0.573 5.135 4.556 0.010 0.000 0.353 378 H C -0.339 175.034 175.328 0.075 0.000 1.109 378 H CA -0.529 55.606 56.048 0.145 0.000 1.192 378 H CB 1.946 31.871 29.762 0.272 0.000 1.555 378 H HN 0.664 nan 8.280 nan 0.000 0.518 379 L N 2.832 124.162 121.223 0.179 0.000 2.416 379 L HA 0.485 4.831 4.340 0.010 0.000 0.272 379 L C 0.332 177.154 176.870 -0.081 0.000 1.161 379 L CA 0.578 55.449 54.840 0.052 0.000 0.845 379 L CB -0.059 42.011 42.059 0.019 0.000 1.119 379 L HN 0.859 nan 8.230 nan 0.000 0.464 380 G N 2.758 111.377 108.800 -0.301 0.000 2.554 380 G HA2 0.414 4.381 3.960 0.010 0.000 0.306 380 G HA3 0.414 4.381 3.960 0.010 0.000 0.306 380 G C -2.269 172.282 174.900 -0.582 0.000 1.320 380 G CA -0.490 44.411 45.100 -0.331 0.000 0.800 380 G HN 0.417 nan 8.290 nan 0.000 0.481 381 Y N -1.393 118.834 120.300 -0.122 0.000 2.512 381 Y HA 0.611 5.165 4.550 0.008 0.000 0.348 381 Y C -1.063 174.840 175.900 0.005 0.000 0.990 381 Y CA -0.699 57.356 58.100 -0.075 0.000 1.033 381 Y CB 2.603 41.016 38.460 -0.080 0.000 1.259 381 Y HN 0.665 nan 8.280 nan 0.000 0.461 382 W N 5.201 126.457 121.300 -0.073 0.000 2.429 382 W HA 0.573 5.235 4.660 0.004 0.000 0.314 382 W C -0.500 175.966 176.519 -0.087 0.000 1.062 382 W CA -1.811 55.459 57.345 -0.126 0.000 1.211 382 W CB 0.682 29.986 29.460 -0.259 0.000 1.305 382 W HN 0.587 nan 8.180 nan 0.000 0.476 383 L N 6.507 127.516 121.223 -0.357 0.000 3.843 383 L HA -0.473 3.873 4.340 0.010 0.000 0.411 383 L C 0.742 177.470 176.870 -0.235 0.000 1.205 383 L CA 0.761 55.342 54.840 -0.432 0.000 0.945 383 L CB -1.825 39.758 42.059 -0.794 0.000 1.929 383 L HN 0.730 nan 8.230 nan 0.000 0.934 384 N N -1.215 117.413 118.700 -0.120 0.000 2.693 384 N HA -0.229 4.518 4.740 0.010 0.000 0.249 384 N C 1.065 176.485 175.510 -0.149 0.000 1.119 384 N CA 1.909 54.878 53.050 -0.134 0.000 0.717 384 N CB -0.505 37.897 38.487 -0.142 0.000 1.071 384 N HN 0.809 nan 8.380 nan 0.000 0.555 385 K N -0.259 120.094 120.400 -0.079 0.000 2.737 385 K HA 0.072 4.398 4.320 0.010 0.000 0.222 385 K C -0.861 175.784 176.600 0.074 0.000 1.609 385 K CA -0.177 56.077 56.287 -0.056 0.000 0.976 385 K CB 0.510 32.932 32.500 -0.130 0.000 1.947 385 K HN -0.065 nan 8.250 nan 0.000 0.433 386 D N 3.150 123.570 120.400 0.033 0.000 2.312 386 D HA 0.045 4.692 4.640 0.010 0.000 0.252 386 D C -0.586 175.735 176.300 0.036 0.000 1.150 386 D CA 0.173 54.186 54.000 0.021 0.000 0.870 386 D CB 1.631 42.307 40.800 -0.207 0.000 1.153 386 D HN 0.098 nan 8.370 nan 0.000 0.457 387 K N 1.780 122.169 120.400 -0.018 0.000 2.379 387 K HA 0.236 4.562 4.320 0.010 0.000 0.284 387 K C -0.395 176.107 176.600 -0.164 0.000 1.044 387 K CA -0.349 55.705 56.287 -0.389 0.000 0.974 387 K CB 0.517 32.767 32.500 -0.416 0.000 0.962 387 K HN 0.309 nan 8.250 nan 0.000 0.474 388 V N 0.212 119.981 119.914 -0.242 0.000 3.007 388 V HA 0.800 4.926 4.120 0.010 0.000 0.311 388 V C -0.904 175.274 176.094 0.140 0.000 1.120 388 V CA -1.198 61.130 62.300 0.046 0.000 0.980 388 V CB 1.694 33.510 31.823 -0.011 0.000 1.033 388 V HN 0.770 nan 8.190 nan 0.000 0.429 389 A N 3.865 126.854 122.820 0.282 0.000 2.260 389 A HA 0.862 5.189 4.320 0.010 0.000 0.314 389 A C -0.461 177.256 177.584 0.221 0.000 1.257 389 A CA -0.541 51.644 52.037 0.247 0.000 0.871 389 A CB 0.121 19.226 19.000 0.176 0.000 1.166 389 A HN 0.877 nan 8.150 nan 0.000 0.522 390 I N 2.508 123.166 120.570 0.146 0.000 2.330 390 I HA 0.292 4.468 4.170 0.010 0.000 0.289 390 I C 0.335 176.619 176.117 0.278 0.000 1.001 390 I CA -0.270 61.118 61.300 0.146 0.000 1.193 390 I CB 1.581 39.512 38.000 -0.115 0.000 1.345 390 I HN 0.609 nan 8.210 nan 0.000 0.461 391 K N 6.090 126.699 120.400 0.350 0.000 2.281 391 K HA 0.364 4.690 4.320 0.010 0.000 0.272 391 K C -0.341 176.528 176.600 0.448 0.000 1.048 391 K CA -0.420 56.091 56.287 0.374 0.000 0.898 391 K CB 0.903 33.641 32.500 0.398 0.000 1.128 391 K HN 0.727 nan 8.250 nan 0.000 0.460 392 T N 2.026 116.788 114.554 0.346 0.000 2.837 392 T HA 0.292 4.648 4.350 0.010 0.000 0.285 392 T C 0.812 175.513 174.700 0.001 0.000 0.984 392 T CA -0.900 61.329 62.100 0.216 0.000 1.049 392 T CB 1.020 70.002 68.868 0.191 0.000 0.947 392 T HN 0.602 nan 8.240 nan 0.000 0.472 400 E N 2.330 122.550 120.200 0.034 0.000 2.072 400 E HA -0.153 4.203 4.350 0.010 0.000 0.190 400 E C 1.714 178.387 176.600 0.121 0.000 0.982 400 E CA 1.481 57.924 56.400 0.071 0.000 0.803 400 E CB 0.011 29.730 29.700 0.032 0.000 0.755 400 E HN 0.876 nan 8.360 nan 0.000 0.453 401 E N 1.107 121.350 120.200 0.071 0.000 2.110 401 E HA -0.219 4.137 4.350 0.010 0.000 0.193 401 E C 1.273 177.908 176.600 0.059 0.000 0.988 401 E CA 1.306 57.740 56.400 0.056 0.000 0.804 401 E CB -0.119 29.600 29.700 0.031 0.000 0.745 401 E HN 0.112 nan 8.360 nan 0.000 0.458 402 D N 0.416 120.859 120.400 0.072 0.000 2.117 402 D HA -0.103 4.543 4.640 0.010 0.000 0.198 402 D C 1.564 177.920 176.300 0.093 0.000 0.982 402 D CA 0.671 54.709 54.000 0.063 0.000 0.828 402 D CB -0.424 40.412 40.800 0.059 0.000 0.967 402 D HN 0.163 nan 8.370 nan 0.000 0.464 403 F N 1.293 121.233 119.950 -0.018 0.000 2.095 403 F HA -0.138 4.396 4.527 0.011 0.000 0.298 403 F C 2.096 177.880 175.800 -0.027 0.000 1.104 403 F CA 1.175 59.166 58.000 -0.016 0.000 1.232 403 F CB -0.245 38.752 39.000 -0.004 0.000 0.987 403 F HN -0.116 nan 8.300 nan 0.000 0.475 404 I N -0.213 120.388 120.570 0.051 0.000 2.202 404 I HA -0.229 3.947 4.170 0.010 0.000 0.242 404 I C 2.348 178.404 176.117 -0.100 0.000 1.091 404 I CA 1.535 62.803 61.300 -0.053 0.000 1.368 404 I CB -0.603 37.410 38.000 0.021 0.000 1.058 404 I HN 0.080 nan 8.210 nan 0.000 0.410 405 E N 1.472 121.639 120.200 -0.055 0.000 2.085 405 E HA -0.298 4.058 4.350 0.010 0.000 0.194 405 E C 1.988 178.531 176.600 -0.096 0.000 0.994 405 E CA 1.676 58.041 56.400 -0.059 0.000 0.801 405 E CB -0.175 29.507 29.700 -0.029 0.000 0.743 405 E HN 0.443 nan 8.360 nan 0.000 0.453 406 E N -0.650 119.474 120.200 -0.127 0.000 2.085 406 E HA -0.253 4.103 4.350 0.010 0.000 0.194 406 E C 1.895 178.363 176.600 -0.221 0.000 0.994 406 E CA 1.276 57.573 56.400 -0.171 0.000 0.801 406 E CB -0.275 29.308 29.700 -0.195 0.000 0.743 406 E HN 0.365 nan 8.360 nan 0.000 0.453 407 A N 1.039 123.696 122.820 -0.271 0.000 1.898 407 A HA -0.172 4.154 4.320 0.010 0.000 0.216 407 A C 1.985 179.446 177.584 -0.205 0.000 1.181 407 A CA 1.329 53.188 52.037 -0.297 0.000 0.620 407 A CB -0.379 18.404 19.000 -0.362 0.000 0.819 407 A HN 0.204 nan 8.150 nan 0.000 0.442 408 E N -0.005 120.107 120.200 -0.147 0.000 2.077 408 E HA -0.118 4.238 4.350 0.010 0.000 0.193 408 E C 2.213 178.776 176.600 -0.062 0.000 0.989 408 E CA 1.280 57.624 56.400 -0.093 0.000 0.800 408 E CB -0.657 29.003 29.700 -0.066 0.000 0.746 408 E HN 0.389 nan 8.360 nan 0.000 0.452 409 V N 1.416 121.294 119.914 -0.060 0.000 2.295 409 V HA -0.264 3.862 4.120 0.010 0.000 0.246 409 V C 2.459 178.570 176.094 0.028 0.000 1.049 409 V CA 1.803 64.096 62.300 -0.012 0.000 1.024 409 V CB -0.473 31.341 31.823 -0.014 0.000 0.648 409 V HN 0.253 nan 8.190 nan 0.000 0.447 410 M N -1.326 118.244 119.600 -0.049 0.000 2.213 410 M HA -0.172 4.314 4.480 0.010 0.000 0.263 410 M C 2.141 178.470 176.300 0.049 0.000 1.062 410 M CA 1.818 57.108 55.300 -0.016 0.000 1.105 410 M CB -0.365 32.049 32.600 -0.310 0.000 1.385 410 M HN 0.270 nan 8.290 nan 0.000 0.417 411 M N -0.537 119.041 119.600 -0.037 0.000 2.630 411 M HA -0.110 4.376 4.480 0.010 0.000 0.254 411 M C 0.972 177.277 176.300 0.008 0.000 1.092 411 M CA 1.228 56.503 55.300 -0.041 0.000 1.087 411 M CB -0.090 32.455 32.600 -0.092 0.000 1.453 411 M HN 0.117 nan 8.290 nan 0.000 0.509 412 K N 0.247 120.676 120.400 0.048 0.000 2.414 412 K HA 0.326 4.652 4.320 0.010 0.000 0.204 412 K C -0.465 176.216 176.600 0.134 0.000 1.026 412 K CA -0.005 56.322 56.287 0.068 0.000 1.108 412 K CB 0.685 33.213 32.500 0.047 0.000 0.855 412 K HN 0.249 nan 8.250 nan 0.000 0.517 413 L N 1.155 122.489 121.223 0.186 0.000 2.366 413 L HA 0.256 4.602 4.340 0.010 0.000 0.266 413 L C -0.447 176.489 176.870 0.110 0.000 1.010 413 L CA -0.542 54.469 54.840 0.284 0.000 0.879 413 L CB 1.795 44.090 42.059 0.395 0.000 1.228 413 L HN -0.110 nan 8.230 nan 0.000 0.439 414 S N 2.999 118.707 115.700 0.014 0.000 2.461 414 S HA 0.422 4.898 4.470 0.010 0.000 0.322 414 S C -0.984 173.396 174.600 -0.366 0.000 1.063 414 S CA -0.336 57.791 58.200 -0.122 0.000 1.120 414 S CB 0.077 63.253 63.200 -0.040 0.000 0.968 414 S HN 0.579 nan 8.310 nan 0.000 0.467 415 H N 4.254 123.014 119.070 -0.516 0.000 2.974 415 H HA 0.342 4.905 4.556 0.012 0.000 0.366 415 H C -2.587 172.563 175.328 -0.296 0.000 1.155 415 H CA -1.517 54.197 56.048 -0.558 0.000 1.186 415 H CB 2.341 31.529 29.762 -0.956 0.000 1.799 415 H HN 0.286 nan 8.280 nan 0.000 0.541 416 P HA -0.088 nan 4.420 nan 0.000 0.221 416 P C 0.412 177.649 177.300 -0.105 0.000 1.145 416 P CA 1.061 63.980 63.100 -0.303 0.000 0.795 416 P CB 0.381 31.873 31.700 -0.346 0.000 0.775 417 K N -0.908 119.545 120.400 0.088 0.000 2.514 417 K HA 0.306 4.632 4.320 0.010 0.000 0.207 417 K C 0.012 176.633 176.600 0.035 0.000 1.035 417 K CA -0.079 56.272 56.287 0.106 0.000 1.113 417 K CB 0.477 33.064 32.500 0.144 0.000 0.846 417 K HN 0.256 nan 8.250 nan 0.000 0.491 418 L N 0.794 122.019 121.223 0.003 0.000 2.381 418 L HA 0.357 4.703 4.340 0.010 0.000 0.274 418 L C 0.087 177.043 176.870 0.144 0.000 0.988 418 L CA -1.075 53.743 54.840 -0.036 0.000 0.824 418 L CB 2.405 44.264 42.059 -0.334 0.000 1.263 418 L HN -0.247 nan 8.230 nan 0.000 0.410 419 V N 3.863 123.952 119.914 0.291 0.000 2.901 419 V HA 0.030 4.156 4.120 0.010 0.000 0.307 419 V C 0.061 176.308 176.094 0.254 0.000 1.084 419 V CA 0.323 62.761 62.300 0.231 0.000 1.184 419 V CB 1.272 33.205 31.823 0.183 0.000 0.941 419 V HN 0.798 nan 8.190 nan 0.000 0.493 420 Q N 4.280 124.168 119.800 0.147 0.000 2.351 420 Q HA 0.601 4.947 4.340 0.010 0.000 0.273 420 Q C -1.581 174.397 176.000 -0.037 0.000 1.077 420 Q CA -0.886 54.935 55.803 0.031 0.000 0.843 420 Q CB 2.358 31.050 28.738 -0.077 0.000 1.367 420 Q HN 0.561 nan 8.270 nan 0.000 0.449 421 L N 0.573 121.666 121.223 -0.218 0.000 2.334 421 L HA 0.290 4.636 4.340 0.010 0.000 0.273 421 L C 0.137 176.792 176.870 -0.359 0.000 1.013 421 L CA -0.118 54.489 54.840 -0.388 0.000 0.816 421 L CB 0.665 42.389 42.059 -0.558 0.000 1.278 421 L HN 0.653 nan 8.230 nan 0.000 0.431 422 Y N 0.672 120.798 120.300 -0.290 0.000 2.420 422 Y HA 0.370 4.923 4.550 0.005 0.000 0.292 422 Y C 1.391 177.019 175.900 -0.453 0.000 1.119 422 Y CA 0.948 58.843 58.100 -0.342 0.000 1.229 422 Y CB 0.450 38.640 38.460 -0.450 0.000 1.026 422 Y HN 0.720 nan 8.280 nan 0.000 0.554 423 G N -1.106 107.502 108.800 -0.320 0.000 2.344 423 G HA2 0.332 4.298 3.960 0.010 0.000 0.282 423 G HA3 0.332 4.298 3.960 0.010 0.000 0.282 423 G C -2.107 172.609 174.900 -0.308 0.000 1.281 423 G CA -0.719 44.195 45.100 -0.311 0.000 0.877 423 G HN -0.196 nan 8.290 nan 0.000 0.494 424 V N -0.663 119.117 119.914 -0.223 0.000 2.735 424 V HA 0.605 4.731 4.120 0.010 0.000 0.310 424 V C -0.404 175.635 176.094 -0.091 0.000 1.061 424 V CA -0.668 61.538 62.300 -0.157 0.000 0.913 424 V CB 1.622 33.370 31.823 -0.126 0.000 1.005 424 V HN 1.185 nan 8.190 nan 0.000 0.428 425 C N 5.856 125.137 119.300 -0.031 0.000 2.258 425 C HA 0.590 5.056 4.460 0.010 0.000 0.321 425 C C 1.010 176.033 174.990 0.055 0.000 1.168 425 C CA -0.241 58.786 59.018 0.016 0.000 1.531 425 C CB -1.024 26.741 27.740 0.041 0.000 2.095 425 C HN 0.953 nan 8.230 nan 0.000 0.449 426 L N 2.845 124.093 121.223 0.041 0.000 2.609 426 L HA 0.227 4.573 4.340 0.010 0.000 0.230 426 L C 2.229 179.122 176.870 0.038 0.000 1.087 426 L CA 0.277 55.145 54.840 0.047 0.000 0.874 426 L CB -0.211 41.869 42.059 0.036 0.000 1.114 426 L HN 0.601 nan 8.230 nan 0.000 0.488 427 E N 0.493 120.715 120.200 0.037 0.000 2.204 427 E HA -0.102 4.254 4.350 0.010 0.000 0.195 427 E C 0.643 177.258 176.600 0.024 0.000 0.990 427 E CA 0.978 57.396 56.400 0.030 0.000 0.821 427 E CB 0.324 30.045 29.700 0.035 0.000 0.750 427 E HN 0.256 nan 8.360 nan 0.000 0.477 428 Q N -1.021 118.795 119.800 0.026 0.000 2.315 428 Q HA 0.562 4.908 4.340 0.010 0.000 0.273 428 Q C -1.614 174.389 176.000 0.004 0.000 1.053 428 Q CA -0.674 55.136 55.803 0.012 0.000 0.817 428 Q CB 1.944 30.688 28.738 0.009 0.000 1.326 428 Q HN 0.164 nan 8.270 nan 0.000 0.423 429 A N 3.868 126.681 122.820 -0.012 0.000 2.425 429 A HA 0.518 4.844 4.320 0.010 0.000 0.249 429 A C -2.081 175.477 177.584 -0.044 0.000 1.084 429 A CA -0.829 51.191 52.037 -0.028 0.000 0.781 429 A CB -0.171 18.810 19.000 -0.032 0.000 1.019 429 A HN 0.464 nan 8.150 nan 0.000 0.490 430 P HA 0.357 nan 4.420 nan 0.000 0.281 430 P C -0.033 177.248 177.300 -0.031 0.000 1.252 430 P CA -0.236 62.825 63.100 -0.066 0.000 0.778 430 P CB 0.491 32.141 31.700 -0.083 0.000 0.895 431 I N 1.444 121.995 120.570 -0.031 0.000 2.892 431 I HA 0.305 4.481 4.170 0.010 0.000 0.287 431 I C 0.283 176.486 176.117 0.144 0.000 1.205 431 I CA -0.486 60.848 61.300 0.057 0.000 1.409 431 I CB 0.079 38.133 38.000 0.090 0.000 1.367 431 I HN 0.452 nan 8.210 nan 0.000 0.597 432 C N 4.807 124.261 119.300 0.255 0.000 3.090 432 C HA 0.797 5.263 4.460 0.010 0.000 0.305 432 C C -0.777 174.365 174.990 0.254 0.000 1.292 432 C CA -1.011 58.221 59.018 0.356 0.000 1.482 432 C CB 1.084 29.002 27.740 0.297 0.000 1.897 432 C HN 0.808 nan 8.230 nan 0.000 0.469 433 L N 2.166 123.515 121.223 0.211 0.000 2.317 433 L HA 0.673 5.020 4.340 0.010 0.000 0.281 433 L C -0.057 176.760 176.870 -0.089 0.000 1.024 433 L CA -0.425 54.357 54.840 -0.096 0.000 0.810 433 L CB 1.825 43.722 42.059 -0.269 0.000 1.240 433 L HN 0.729 nan 8.230 nan 0.000 0.427 434 V N 4.296 124.048 119.914 -0.270 0.000 2.311 434 V HA 0.421 4.547 4.120 0.010 0.000 0.275 434 V C -0.193 175.775 176.094 -0.211 0.000 1.022 434 V CA -0.523 61.670 62.300 -0.179 0.000 0.830 434 V CB 0.445 32.100 31.823 -0.280 0.000 1.012 434 V HN 0.396 nan 8.190 nan 0.000 0.452 435 F N 2.307 122.267 119.950 0.016 0.000 2.450 435 F HA 0.462 4.995 4.527 0.011 0.000 0.328 435 F C 1.029 176.925 175.800 0.161 0.000 1.068 435 F CA -0.928 57.093 58.000 0.034 0.000 1.007 435 F CB 1.077 40.074 39.000 -0.006 0.000 1.251 435 F HN 0.614 nan 8.300 nan 0.000 0.492 436 E N 0.875 121.267 120.200 0.319 0.000 2.415 436 E HA 0.019 4.375 4.350 0.010 0.000 0.262 436 E C -1.132 175.639 176.600 0.285 0.000 1.038 436 E CA -0.361 56.225 56.400 0.310 0.000 0.921 436 E CB 0.544 30.316 29.700 0.121 0.000 0.950 436 E HN 0.440 nan 8.360 nan 0.000 0.438 437 F N 3.072 123.092 119.950 0.118 0.000 2.427 437 F HA 0.216 4.747 4.527 0.008 0.000 0.352 437 F C -0.261 175.540 175.800 0.001 0.000 1.100 437 F CA -0.682 57.334 58.000 0.027 0.000 1.191 437 F CB 0.922 39.906 39.000 -0.027 0.000 1.128 437 F HN 0.391 nan 8.300 nan 0.000 0.533 438 M N 6.692 125.925 119.600 -0.612 0.000 2.044 438 M HA 0.147 4.633 4.480 0.010 0.000 0.333 438 M C 1.020 176.897 176.300 -0.705 0.000 1.004 438 M CA -0.292 54.733 55.300 -0.458 0.000 0.954 438 M CB 1.144 33.565 32.600 -0.298 0.000 1.468 438 M HN 0.750 nan 8.290 nan 0.000 0.414 439 E N 1.970 121.893 120.200 -0.462 0.000 2.171 439 E HA -0.212 4.144 4.350 0.010 0.000 0.197 439 E C 0.462 176.771 176.600 -0.484 0.000 0.997 439 E CA 1.536 57.697 56.400 -0.399 0.000 0.810 439 E CB -0.077 29.453 29.700 -0.283 0.000 0.738 439 E HN 0.635 nan 8.360 nan 0.000 0.467 440 H N 0.527 119.433 119.070 -0.273 0.000 2.529 440 H HA 0.265 4.827 4.556 0.010 0.000 0.277 440 H C 1.281 176.468 175.328 -0.235 0.000 1.004 440 H CA 0.471 56.336 56.048 -0.306 0.000 1.167 440 H CB 0.634 29.948 29.762 -0.746 0.000 1.445 440 H HN 0.365 nan 8.280 nan 0.000 0.554 441 G N 0.701 109.387 108.800 -0.190 0.000 2.552 441 G HA2 -0.322 3.644 3.960 0.010 0.000 0.265 441 G HA3 -0.322 3.644 3.960 0.010 0.000 0.265 441 G C 0.008 174.857 174.900 -0.085 0.000 1.234 441 G CA -0.153 44.858 45.100 -0.149 0.000 0.944 441 G HN 0.466 nan 8.290 nan 0.000 0.568 442 C N 0.204 119.486 119.300 -0.031 0.000 2.637 442 C HA 0.348 4.814 4.460 0.010 0.000 0.418 442 C C 2.285 177.311 174.990 0.059 0.000 1.319 442 C CA 0.425 59.441 59.018 -0.003 0.000 1.949 442 C CB 0.294 28.036 27.740 0.004 0.000 2.639 442 C HN 0.844 nan 8.230 nan 0.000 0.594 443 L N 4.429 125.682 121.223 0.049 0.000 2.042 443 L HA -0.153 4.193 4.340 0.010 0.000 0.210 443 L C 2.645 179.579 176.870 0.107 0.000 1.076 443 L CA 2.702 57.597 54.840 0.090 0.000 0.749 443 L CB -0.828 41.258 42.059 0.045 0.000 0.893 443 L HN 0.888 nan 8.230 nan 0.000 0.432 444 S N -1.212 114.538 115.700 0.083 0.000 2.365 444 S HA -0.231 4.245 4.470 0.010 0.000 0.225 444 S C 1.743 176.403 174.600 0.100 0.000 1.039 444 S CA 1.383 59.638 58.200 0.091 0.000 1.033 444 S CB -0.978 62.278 63.200 0.094 0.000 0.887 444 S HN 0.551 nan 8.310 nan 0.000 0.447 445 D N 0.273 120.738 120.400 0.109 0.000 2.117 445 D HA -0.062 4.584 4.640 0.010 0.000 0.198 445 D C 1.733 178.134 176.300 0.168 0.000 0.982 445 D CA 1.253 55.325 54.000 0.119 0.000 0.828 445 D CB -0.597 40.267 40.800 0.106 0.000 0.967 445 D HN 0.514 nan 8.370 nan 0.000 0.464 446 Y N 1.633 121.974 120.300 0.068 0.000 2.165 446 Y HA -0.157 4.400 4.550 0.012 0.000 0.286 446 Y C 2.269 178.279 175.900 0.183 0.000 1.155 446 Y CA 1.129 59.295 58.100 0.111 0.000 1.164 446 Y CB -0.517 38.002 38.460 0.099 0.000 0.978 446 Y HN -0.101 nan 8.280 nan 0.000 0.513 447 L N -0.504 120.761 121.223 0.071 0.000 2.046 447 L HA -0.254 4.092 4.340 0.010 0.000 0.208 447 L C 2.575 179.479 176.870 0.056 0.000 1.077 447 L CA 1.701 56.516 54.840 -0.042 0.000 0.747 447 L CB -0.451 41.523 42.059 -0.142 0.000 0.896 447 L HN 0.105 nan 8.230 nan 0.000 0.432 448 R N -0.611 119.917 120.500 0.047 0.000 2.073 448 R HA -0.112 4.234 4.340 0.010 0.000 0.229 448 R C 2.451 178.768 176.300 0.028 0.000 1.120 448 R CA 1.838 57.964 56.100 0.044 0.000 0.967 448 R CB -0.548 29.786 30.300 0.056 0.000 0.862 448 R HN 0.505 nan 8.270 nan 0.000 0.436 449 T N -2.069 112.497 114.554 0.020 0.000 2.857 449 T HA -0.120 4.236 4.350 0.010 0.000 0.266 449 T C 1.786 176.440 174.700 -0.077 0.000 1.048 449 T CA 0.865 62.962 62.100 -0.005 0.000 1.139 449 T CB 0.020 68.907 68.868 0.033 0.000 0.874 449 T HN 0.036 nan 8.240 nan 0.000 0.455 450 Q N 0.684 120.387 119.800 -0.160 0.000 2.280 450 Q HA 0.333 4.679 4.340 0.010 0.000 0.201 450 Q C 0.635 176.473 176.000 -0.269 0.000 0.890 450 Q CA -0.314 55.277 55.803 -0.353 0.000 0.947 450 Q CB -0.060 28.196 28.738 -0.804 0.000 1.081 450 Q HN 0.499 nan 8.270 nan 0.000 0.502 451 R N -0.732 119.757 120.500 -0.019 0.000 2.494 451 R HA 0.054 4.400 4.340 0.010 0.000 0.291 451 R C 0.506 176.787 176.300 -0.031 0.000 0.953 451 R CA 1.509 57.641 56.100 0.054 0.000 1.098 451 R CB -0.233 30.087 30.300 0.033 0.000 0.911 451 R HN 0.437 nan 8.270 nan 0.000 0.407 452 G N 3.198 111.999 108.800 0.002 0.000 2.194 452 G HA2 -0.251 3.716 3.960 0.010 0.000 0.236 452 G HA3 -0.251 3.716 3.960 0.010 0.000 0.236 452 G C 0.469 175.308 174.900 -0.101 0.000 0.987 452 G CA 0.226 45.302 45.100 -0.040 0.000 0.635 452 G HN 0.559 nan 8.290 nan 0.000 0.520 453 L N -0.237 120.843 121.223 -0.240 0.000 2.590 453 L HA 0.451 4.797 4.340 0.010 0.000 0.227 453 L C 0.659 177.308 176.870 -0.368 0.000 1.099 453 L CA -0.282 54.354 54.840 -0.340 0.000 0.872 453 L CB 0.107 41.889 42.059 -0.461 0.000 1.088 453 L HN 0.146 nan 8.230 nan 0.000 0.479 454 F N 1.192 121.070 119.950 -0.120 0.000 2.427 454 F HA 0.408 4.940 4.527 0.009 0.000 0.352 454 F C 0.995 176.743 175.800 -0.087 0.000 1.100 454 F CA -0.738 57.191 58.000 -0.118 0.000 1.191 454 F CB 0.586 39.490 39.000 -0.160 0.000 1.128 454 F HN -0.132 nan 8.300 nan 0.000 0.533 455 A N 2.378 125.265 122.820 0.111 0.000 2.371 455 A HA 0.560 4.886 4.320 0.010 0.000 0.257 455 A C 1.190 178.807 177.584 0.054 0.000 1.089 455 A CA 0.016 52.092 52.037 0.065 0.000 0.794 455 A CB 0.391 19.418 19.000 0.044 0.000 1.029 455 A HN 1.000 nan 8.150 nan 0.000 0.488 456 A N 1.270 124.126 122.820 0.059 0.000 1.978 456 A HA -0.155 4.171 4.320 0.010 0.000 0.220 456 A C 1.650 179.279 177.584 0.076 0.000 1.170 456 A CA 2.237 54.328 52.037 0.090 0.000 0.636 456 A CB -0.595 18.503 19.000 0.164 0.000 0.810 456 A HN 0.885 nan 8.150 nan 0.000 0.448 457 E N -0.534 119.706 120.200 0.066 0.000 2.106 457 E HA -0.083 4.273 4.350 0.010 0.000 0.192 457 E C 1.985 178.602 176.600 0.028 0.000 0.984 457 E CA 1.610 58.046 56.400 0.060 0.000 0.806 457 E CB -0.679 29.052 29.700 0.052 0.000 0.750 457 E HN 0.565 nan 8.360 nan 0.000 0.458 458 T N 1.127 115.692 114.554 0.018 0.000 2.777 458 T HA -0.071 4.285 4.350 0.010 0.000 0.266 458 T C 1.845 176.490 174.700 -0.091 0.000 1.040 458 T CA 0.882 62.991 62.100 0.015 0.000 1.141 458 T CB -0.242 68.688 68.868 0.104 0.000 0.868 458 T HN 0.065 nan 8.240 nan 0.000 0.444 459 L N 0.346 121.429 121.223 -0.233 0.000 2.046 459 L HA -0.042 4.304 4.340 0.010 0.000 0.208 459 L C 2.456 179.022 176.870 -0.507 0.000 1.077 459 L CA 0.706 55.201 54.840 -0.575 0.000 0.747 459 L CB -0.579 40.866 42.059 -1.024 0.000 0.896 459 L HN 0.211 nan 8.230 nan 0.000 0.432 460 L N 0.429 121.539 121.223 -0.189 0.000 2.046 460 L HA -0.054 4.292 4.340 0.010 0.000 0.208 460 L C 2.384 179.294 176.870 0.067 0.000 1.077 460 L CA 2.062 56.975 54.840 0.122 0.000 0.747 460 L CB -1.163 41.047 42.059 0.251 0.000 0.896 460 L HN 0.131 nan 8.230 nan 0.000 0.432 461 G N -0.728 108.087 108.800 0.025 0.000 2.442 461 G HA2 -0.311 3.655 3.960 0.010 0.000 0.219 461 G HA3 -0.311 3.655 3.960 0.010 0.000 0.219 461 G C 1.554 176.472 174.900 0.029 0.000 1.141 461 G CA 1.150 46.271 45.100 0.035 0.000 0.763 461 G HN 0.423 nan 8.290 nan 0.000 0.554 462 M N -0.083 119.504 119.600 -0.021 0.000 2.086 462 M HA -0.093 4.393 4.480 0.010 0.000 0.261 462 M C 2.741 179.067 176.300 0.043 0.000 1.067 462 M CA 1.140 56.427 55.300 -0.022 0.000 1.116 462 M CB -0.508 32.023 32.600 -0.114 0.000 1.348 462 M HN 0.287 nan 8.290 nan 0.000 0.407 463 C N 0.311 119.646 119.300 0.059 0.000 2.425 463 C HA -0.118 4.348 4.460 0.010 0.000 0.277 463 C C 2.680 177.857 174.990 0.312 0.000 1.280 463 C CA 0.597 59.737 59.018 0.203 0.000 1.744 463 C CB -1.109 26.757 27.740 0.209 0.000 1.989 463 C HN 0.519 nan 8.230 nan 0.000 0.491 464 L N 0.670 122.010 121.223 0.197 0.000 2.017 464 L HA -0.171 4.175 4.340 0.010 0.000 0.208 464 L C 2.389 179.327 176.870 0.114 0.000 1.073 464 L CA 1.574 56.507 54.840 0.154 0.000 0.745 464 L CB -0.702 41.422 42.059 0.109 0.000 0.894 464 L HN 0.300 nan 8.230 nan 0.000 0.432 465 D N -0.383 120.073 120.400 0.094 0.000 2.106 465 D HA -0.189 4.457 4.640 0.010 0.000 0.191 465 D C 2.273 178.610 176.300 0.061 0.000 0.997 465 D CA 1.430 55.473 54.000 0.071 0.000 0.834 465 D CB -0.405 40.426 40.800 0.053 0.000 0.956 465 D HN 0.084 nan 8.370 nan 0.000 0.448 466 V N 0.421 120.397 119.914 0.104 0.000 2.332 466 V HA -0.271 3.855 4.120 0.010 0.000 0.248 466 V C 2.736 178.803 176.094 -0.045 0.000 1.055 466 V CA 1.502 63.860 62.300 0.097 0.000 1.038 466 V CB -0.539 31.451 31.823 0.278 0.000 0.651 466 V HN 0.361 nan 8.190 nan 0.000 0.450 467 C N 0.014 119.300 119.300 -0.023 0.000 2.422 467 C HA -0.140 4.326 4.460 0.010 0.000 0.279 467 C C 2.685 177.547 174.990 -0.215 0.000 1.305 467 C CA 1.332 60.179 59.018 -0.284 0.000 1.757 467 C CB -0.998 26.649 27.740 -0.156 0.000 1.962 467 C HN 0.656 nan 8.230 nan 0.000 0.499 468 E N 0.011 120.155 120.200 -0.093 0.000 2.051 468 E HA -0.098 4.258 4.350 0.010 0.000 0.192 468 E C 2.360 178.770 176.600 -0.317 0.000 0.991 468 E CA 1.387 57.745 56.400 -0.070 0.000 0.799 468 E CB -0.488 29.279 29.700 0.111 0.000 0.748 468 E HN 0.755 nan 8.360 nan 0.000 0.449 469 G N 1.094 109.697 108.800 -0.328 0.000 2.418 469 G HA2 -0.249 3.717 3.960 0.010 0.000 0.217 469 G HA3 -0.249 3.717 3.960 0.010 0.000 0.217 469 G C 1.504 176.108 174.900 -0.493 0.000 1.158 469 G CA 0.719 45.513 45.100 -0.509 0.000 0.771 469 G HN 0.057 nan 8.290 nan 0.000 0.545 470 M N 1.161 120.432 119.600 -0.549 0.000 2.175 470 M HA 0.116 4.602 4.480 0.010 0.000 0.264 470 M C 2.984 178.882 176.300 -0.671 0.000 1.063 470 M CA 1.009 55.802 55.300 -0.846 0.000 1.119 470 M CB -1.265 30.311 32.600 -1.707 0.000 1.377 470 M HN 0.317 nan 8.290 nan 0.000 0.415 471 A N -0.860 121.712 122.820 -0.414 0.000 1.902 471 A HA -0.230 4.096 4.320 0.010 0.000 0.217 471 A C 2.178 179.680 177.584 -0.137 0.000 1.181 471 A CA 1.502 53.453 52.037 -0.143 0.000 0.623 471 A CB -1.161 17.805 19.000 -0.056 0.000 0.818 471 A HN 0.528 nan 8.150 nan 0.000 0.443 472 Y N 0.391 120.479 120.300 -0.353 0.000 2.181 472 Y HA -0.151 4.406 4.550 0.011 0.000 0.288 472 Y C 1.954 177.710 175.900 -0.239 0.000 1.146 472 Y CA 1.897 59.810 58.100 -0.311 0.000 1.164 472 Y CB -0.218 37.925 38.460 -0.528 0.000 0.982 472 Y HN 0.215 nan 8.280 nan 0.000 0.515 473 L N 0.231 121.355 121.223 -0.165 0.000 2.056 473 L HA -0.204 4.142 4.340 0.010 0.000 0.207 473 L C 2.579 179.363 176.870 -0.144 0.000 1.078 473 L CA 1.873 56.612 54.840 -0.168 0.000 0.749 473 L CB -0.701 41.264 42.059 -0.156 0.000 0.901 473 L HN 0.323 nan 8.230 nan 0.000 0.433 474 E N 0.325 120.459 120.200 -0.110 0.000 2.070 474 E HA -0.308 4.048 4.350 0.010 0.000 0.197 474 E C 2.146 178.715 176.600 -0.052 0.000 1.004 474 E CA 1.491 57.890 56.400 -0.002 0.000 0.805 474 E CB -0.033 29.742 29.700 0.124 0.000 0.744 474 E HN 0.325 nan 8.360 nan 0.000 0.451 475 E N 0.135 120.262 120.200 -0.121 0.000 2.153 475 E HA -0.154 4.202 4.350 0.010 0.000 0.194 475 E C 1.503 177.998 176.600 -0.176 0.000 0.988 475 E CA 1.119 57.432 56.400 -0.144 0.000 0.811 475 E CB -0.068 29.522 29.700 -0.183 0.000 0.746 475 E HN 0.340 nan 8.360 nan 0.000 0.466 476 A N -0.023 122.648 122.820 -0.247 0.000 2.238 476 A HA 0.118 4.444 4.320 0.010 0.000 0.208 476 A C 0.870 178.396 177.584 -0.097 0.000 1.177 476 A CA 0.775 52.687 52.037 -0.209 0.000 0.804 476 A CB -0.050 18.772 19.000 -0.296 0.000 0.823 476 A HN 0.133 nan 8.150 nan 0.000 0.482 477 S N -1.600 114.062 115.700 -0.064 0.000 3.635 477 S HA -0.131 4.345 4.470 0.010 0.000 0.328 477 S C 0.054 174.657 174.600 0.006 0.000 1.135 477 S CA 0.700 58.891 58.200 -0.015 0.000 0.942 477 S CB -2.170 61.022 63.200 -0.012 0.000 0.930 477 S HN 0.555 nan 8.310 nan 0.000 0.512 478 V N 2.067 121.984 119.914 0.005 0.000 2.364 478 V HA 0.406 4.532 4.120 0.010 0.000 0.272 478 V C 0.428 176.567 176.094 0.074 0.000 1.036 478 V CA -0.333 61.989 62.300 0.038 0.000 0.880 478 V CB 1.181 33.034 31.823 0.049 0.000 0.991 478 V HN 0.419 nan 8.190 nan 0.000 0.460 479 I N 4.754 125.377 120.570 0.090 0.000 2.315 479 I HA 0.286 4.462 4.170 0.010 0.000 0.291 479 I C 1.408 177.611 176.117 0.144 0.000 1.006 479 I CA -0.428 60.957 61.300 0.142 0.000 1.265 479 I CB 0.936 39.020 38.000 0.140 0.000 1.387 479 I HN 0.690 nan 8.210 nan 0.000 0.475 480 H N 7.329 126.472 119.070 0.122 0.000 2.307 480 H HA 0.007 4.569 4.556 0.010 0.000 0.303 480 H C 1.138 176.518 175.328 0.085 0.000 1.073 480 H CA 1.815 57.933 56.048 0.117 0.000 1.338 480 H CB 0.450 30.290 29.762 0.130 0.000 1.389 480 H HN 0.631 nan 8.280 nan 0.000 0.503 481 R N -1.018 119.681 120.500 0.332 0.000 3.603 481 R HA -0.169 4.177 4.340 0.010 0.000 0.479 481 R C -0.382 176.094 176.300 0.292 0.000 0.745 481 R CA 1.312 57.545 56.100 0.223 0.000 1.476 481 R CB -1.477 28.738 30.300 -0.142 0.000 2.147 481 R HN 0.327 nan 8.270 nan 0.000 0.447 482 D N 0.322 120.994 120.400 0.453 0.000 3.078 482 D HA 0.142 4.788 4.640 0.010 0.000 0.363 482 D C -1.187 175.192 176.300 0.130 0.000 1.391 482 D CA -0.355 53.804 54.000 0.266 0.000 0.754 482 D CB 0.368 41.271 40.800 0.173 0.000 1.238 482 D HN 0.016 nan 8.370 nan 0.000 0.500 483 L N 1.708 122.947 121.223 0.027 0.000 2.462 483 L HA 0.635 4.981 4.340 0.010 0.000 0.283 483 L C -0.439 176.424 176.870 -0.011 0.000 1.166 483 L CA 0.055 54.776 54.840 -0.198 0.000 0.964 483 L CB -0.235 41.789 42.059 -0.058 0.000 1.294 483 L HN 0.171 nan 8.230 nan 0.000 0.449 484 A N 3.500 126.240 122.820 -0.134 0.000 2.527 484 A HA 0.793 5.119 4.320 0.010 0.000 0.293 484 A C 0.913 178.495 177.584 -0.002 0.000 1.117 484 A CA -0.140 51.817 52.037 -0.133 0.000 0.723 484 A CB 0.993 19.535 19.000 -0.763 0.000 1.313 484 A HN 0.770 nan 8.150 nan 0.000 0.411 485 A N 0.477 123.368 122.820 0.119 0.000 1.986 485 A HA -0.193 4.134 4.320 0.010 0.000 0.220 485 A C 1.990 179.598 177.584 0.039 0.000 1.171 485 A CA 2.120 54.214 52.037 0.094 0.000 0.640 485 A CB -0.619 18.464 19.000 0.137 0.000 0.811 485 A HN 1.003 nan 8.150 nan 0.000 0.451 486 R N -0.912 119.589 120.500 0.003 0.000 2.237 486 R HA -0.024 4.322 4.340 0.010 0.000 0.219 486 R C 0.200 176.485 176.300 -0.026 0.000 1.080 486 R CA 1.523 57.614 56.100 -0.015 0.000 0.995 486 R CB -0.354 29.920 30.300 -0.043 0.000 0.875 486 R HN 0.335 nan 8.270 nan 0.000 0.462 487 N N 0.075 118.760 118.700 -0.024 0.000 2.279 487 N HA 0.129 4.875 4.740 0.010 0.000 0.226 487 N C -0.983 174.549 175.510 0.036 0.000 1.126 487 N CA -0.097 52.963 53.050 0.016 0.000 0.846 487 N CB 0.558 39.092 38.487 0.078 0.000 1.050 487 N HN 0.159 nan 8.380 nan 0.000 0.502 488 C N 0.498 119.807 119.300 0.016 0.000 2.529 488 C HA 0.644 5.110 4.460 0.010 0.000 0.329 488 C C 0.134 175.119 174.990 -0.007 0.000 1.194 488 C CA -0.881 58.150 59.018 0.021 0.000 1.779 488 C CB 1.258 29.015 27.740 0.030 0.000 2.322 488 C HN 0.164 nan 8.230 nan 0.000 0.500 489 L N 1.554 122.764 121.223 -0.021 0.000 2.341 489 L HA 0.795 5.141 4.340 0.010 0.000 0.267 489 L C -0.885 175.944 176.870 -0.067 0.000 1.009 489 L CA -0.648 54.154 54.840 -0.064 0.000 0.819 489 L CB 1.698 43.696 42.059 -0.101 0.000 1.323 489 L HN 0.334 nan 8.230 nan 0.000 0.425 490 V N 0.984 120.832 119.914 -0.111 0.000 2.409 490 V HA 0.702 4.828 4.120 0.010 0.000 0.291 490 V C 0.416 176.439 176.094 -0.117 0.000 1.020 490 V CA -0.285 61.933 62.300 -0.137 0.000 0.848 490 V CB 1.011 32.647 31.823 -0.311 0.000 0.990 490 V HN 0.937 nan 8.190 nan 0.000 0.430 491 G N 3.322 112.088 108.800 -0.057 0.000 3.099 491 G HA2 0.472 4.438 3.960 0.010 0.000 0.151 491 G HA3 0.472 4.438 3.960 0.010 0.000 0.151 491 G C -0.376 174.544 174.900 0.033 0.000 1.265 491 G CA -0.643 44.429 45.100 -0.047 0.000 0.981 491 G HN 0.628 nan 8.290 nan 0.000 0.601 492 E N 0.610 120.822 120.200 0.021 0.000 2.376 492 E HA 0.121 4.477 4.350 0.010 0.000 0.266 492 E C -0.325 176.313 176.600 0.064 0.000 1.009 492 E CA 0.394 56.823 56.400 0.048 0.000 0.902 492 E CB 0.266 29.989 29.700 0.038 0.000 0.972 492 E HN 0.497 nan 8.360 nan 0.000 0.439 493 N N 3.018 121.774 118.700 0.092 0.000 2.725 493 N HA -0.287 4.460 4.740 0.010 0.000 0.249 493 N C -0.672 174.875 175.510 0.062 0.000 1.103 493 N CA 0.730 53.825 53.050 0.076 0.000 0.707 493 N CB -0.874 37.644 38.487 0.051 0.000 1.043 493 N HN 0.639 nan 8.380 nan 0.000 0.553 494 Q N -3.387 116.451 119.800 0.063 0.000 2.481 494 Q HA -0.216 4.130 4.340 0.010 0.000 0.258 494 Q C -0.605 175.404 176.000 0.015 0.000 0.961 494 Q CA 0.918 56.729 55.803 0.012 0.000 1.121 494 Q CB -1.449 27.323 28.738 0.057 0.000 1.503 494 Q HN 0.420 nan 8.270 nan 0.000 0.544 495 V N 1.835 121.760 119.914 0.018 0.000 2.673 495 V HA 0.007 4.133 4.120 0.010 0.000 0.303 495 V C 0.742 176.835 176.094 -0.002 0.000 1.046 495 V CA 0.411 62.717 62.300 0.010 0.000 1.126 495 V CB 0.533 32.361 31.823 0.008 0.000 0.934 495 V HN 0.156 nan 8.190 nan 0.000 0.487 496 I N 5.248 125.822 120.570 0.006 0.000 2.359 496 I HA 0.480 4.656 4.170 0.010 0.000 0.294 496 I C 0.156 176.281 176.117 0.014 0.000 0.987 496 I CA -0.493 60.810 61.300 0.005 0.000 1.225 496 I CB 1.183 39.193 38.000 0.016 0.000 1.366 496 I HN 0.610 nan 8.210 nan 0.000 0.466 497 K N 4.680 125.087 120.400 0.011 0.000 2.270 497 K HA 0.582 4.908 4.320 0.010 0.000 0.255 497 K C -0.850 175.780 176.600 0.050 0.000 0.936 497 K CA -0.838 55.467 56.287 0.029 0.000 0.809 497 K CB 2.880 35.402 32.500 0.036 0.000 1.131 497 K HN 0.246 nan 8.250 nan 0.000 0.427 498 V N 1.791 121.740 119.914 0.058 0.000 2.614 498 V HA 0.105 4.231 4.120 0.010 0.000 0.291 498 V C 0.406 176.688 176.094 0.314 0.000 1.049 498 V CA 0.004 62.377 62.300 0.121 0.000 1.038 498 V CB 1.299 33.144 31.823 0.037 0.000 0.980 498 V HN 0.772 nan 8.190 nan 0.000 0.481 499 S N 1.782 117.664 115.700 0.302 0.000 2.689 499 S HA 0.450 4.926 4.470 0.010 0.000 0.306 499 S C -0.345 174.408 174.600 0.255 0.000 1.104 499 S CA -0.482 57.855 58.200 0.229 0.000 0.973 499 S CB 1.048 64.242 63.200 -0.010 0.000 1.121 499 S HN 0.951 nan 8.310 nan 0.000 0.523 500 D N 0.894 121.249 120.400 -0.075 0.000 2.723 500 D HA -0.175 4.471 4.640 0.010 0.000 0.236 500 D C -0.025 176.097 176.300 -0.297 0.000 1.138 500 D CA 1.065 54.962 54.000 -0.172 0.000 0.676 500 D CB -1.784 38.976 40.800 -0.067 0.000 1.069 500 D HN 0.546 nan 8.370 nan 0.000 0.430 501 F N -1.339 118.505 119.950 -0.178 0.000 2.639 501 F HA 0.479 5.010 4.527 0.008 0.000 0.302 501 F C 1.277 176.990 175.800 -0.144 0.000 1.097 501 F CA -0.389 57.460 58.000 -0.251 0.000 1.294 501 F CB 0.107 39.093 39.000 -0.024 0.000 1.027 501 F HN -0.015 nan 8.300 nan 0.000 0.550 522 V N 2.354 122.396 119.914 0.213 0.000 2.594 522 V HA -0.230 3.897 4.120 0.010 0.000 0.253 522 V C 1.869 178.012 176.094 0.082 0.000 1.069 522 V CA 1.892 64.262 62.300 0.116 0.000 1.082 522 V CB -0.173 31.625 31.823 -0.041 0.000 0.680 522 V HN 0.515 nan 8.190 nan 0.000 0.469 523 K N -0.991 119.485 120.400 0.126 0.000 2.280 523 K HA -0.140 4.186 4.320 0.010 0.000 0.202 523 K C 1.614 178.195 176.600 -0.032 0.000 1.047 523 K CA 1.625 57.858 56.287 -0.089 0.000 0.942 523 K CB -0.126 32.253 32.500 -0.201 0.000 0.739 523 K HN 0.605 nan 8.250 nan 0.000 0.457 524 W N 0.490 121.932 121.300 0.235 0.000 3.127 524 W HA 0.328 4.994 4.660 0.010 0.000 0.344 524 W C 0.022 176.745 176.519 0.341 0.000 1.151 524 W CA -0.671 56.878 57.345 0.340 0.000 1.765 524 W CB 0.371 30.002 29.460 0.286 0.000 1.085 524 W HN -0.111 nan 8.180 nan 0.000 0.596 525 A N 1.635 124.661 122.820 0.343 0.000 2.320 525 A HA 0.404 4.730 4.320 0.010 0.000 0.287 525 A C 0.747 178.024 177.584 -0.512 0.000 1.181 525 A CA -0.135 51.935 52.037 0.055 0.000 0.831 525 A CB 0.324 19.399 19.000 0.124 0.000 1.102 525 A HN 0.078 nan 8.150 nan 0.000 0.513 526 S N 2.980 118.116 115.700 -0.939 0.000 2.593 526 S HA 0.287 4.763 4.470 0.010 0.000 0.269 526 S C -1.902 171.838 174.600 -1.434 0.000 1.334 526 S CA -0.695 56.485 58.200 -1.700 0.000 1.015 526 S CB 0.337 63.019 63.200 -0.865 0.000 0.912 526 S HN 0.450 nan 8.310 nan 0.000 0.541 527 P HA -0.199 nan 4.420 nan 0.000 0.216 527 P C 1.691 178.290 177.300 -1.168 0.000 1.153 527 P CA 1.550 63.617 63.100 -1.721 0.000 0.858 527 P CB -0.087 31.138 31.700 -0.791 0.000 0.789 528 E N -0.191 119.639 120.200 -0.617 0.000 2.268 528 E HA -0.087 4.269 4.350 0.010 0.000 0.195 528 E C 1.774 178.185 176.600 -0.315 0.000 0.995 528 E CA 1.102 57.352 56.400 -0.249 0.000 0.836 528 E CB -1.256 28.376 29.700 -0.113 0.000 0.763 528 E HN 0.101 nan 8.360 nan 0.000 0.491 529 V N 1.425 121.028 119.914 -0.518 0.000 2.283 529 V HA -0.202 3.924 4.120 0.010 0.000 0.243 529 V C 2.363 178.255 176.094 -0.337 0.000 1.039 529 V CA 1.959 63.954 62.300 -0.508 0.000 1.016 529 V CB -0.890 30.609 31.823 -0.539 0.000 0.650 529 V HN 0.378 nan 8.190 nan 0.000 0.449 530 F N 0.355 120.134 119.950 -0.285 0.000 2.407 530 F HA 0.051 4.584 4.527 0.010 0.000 0.299 530 F C 2.049 177.682 175.800 -0.279 0.000 1.097 530 F CA 1.051 58.907 58.000 -0.240 0.000 1.422 530 F CB -1.239 37.625 39.000 -0.226 0.000 1.067 530 F HN 0.034 nan 8.300 nan 0.000 0.539 531 S N -0.637 114.911 115.700 -0.254 0.000 2.460 531 S HA 0.214 4.690 4.470 0.010 0.000 0.226 531 S C 1.036 175.173 174.600 -0.770 0.000 1.057 531 S CA 0.437 58.310 58.200 -0.544 0.000 0.948 531 S CB -0.272 62.407 63.200 -0.869 0.000 0.822 531 S HN 0.408 nan 8.310 nan 0.000 0.512 532 F N 0.935 120.811 119.950 -0.123 0.000 2.781 532 F HA 0.337 4.870 4.527 0.010 0.000 0.322 532 F C 0.832 176.574 175.800 -0.096 0.000 1.108 532 F CA -0.344 57.599 58.000 -0.095 0.000 1.179 532 F CB 0.234 39.170 39.000 -0.105 0.000 1.072 532 F HN -0.145 nan 8.300 nan 0.000 0.545 533 S N 1.120 116.803 115.700 -0.029 0.000 3.581 533 S HA -0.210 4.266 4.470 0.010 0.000 0.354 533 S C 0.256 174.787 174.600 -0.115 0.000 1.059 533 S CA 0.247 58.401 58.200 -0.077 0.000 1.060 533 S CB -1.261 62.006 63.200 0.112 0.000 0.908 533 S HN 0.299 nan 8.310 nan 0.000 0.475 534 R N 1.210 121.598 120.500 -0.187 0.000 2.296 534 R HA 0.298 4.644 4.340 0.010 0.000 0.327 534 R C -0.637 175.539 176.300 -0.208 0.000 1.137 534 R CA 0.072 56.109 56.100 -0.104 0.000 1.020 534 R CB 0.098 30.366 30.300 -0.054 0.000 1.110 534 R HN 0.364 nan 8.270 nan 0.000 0.499 535 Y N 0.513 120.836 120.300 0.038 0.000 2.323 535 Y HA 0.236 4.792 4.550 0.010 0.000 0.331 535 Y C 1.015 176.949 175.900 0.056 0.000 1.092 535 Y CA 0.076 58.209 58.100 0.055 0.000 1.150 535 Y CB 1.651 40.152 38.460 0.068 0.000 1.200 535 Y HN 0.546 nan 8.280 nan 0.000 0.472 536 S N -0.834 114.996 115.700 0.216 0.000 2.672 536 S HA 0.294 4.770 4.470 0.010 0.000 0.271 536 S C 0.181 174.895 174.600 0.190 0.000 1.171 536 S CA -0.717 57.578 58.200 0.158 0.000 0.817 536 S CB 1.133 64.386 63.200 0.090 0.000 1.150 536 S HN 0.406 nan 8.310 nan 0.000 0.478 537 S N 0.831 116.632 115.700 0.169 0.000 2.419 537 S HA -0.057 4.419 4.470 0.010 0.000 0.235 537 S C 1.612 176.305 174.600 0.155 0.000 1.019 537 S CA 1.008 59.345 58.200 0.228 0.000 0.982 537 S CB -0.371 62.955 63.200 0.210 0.000 0.789 537 S HN 0.561 nan 8.310 nan 0.000 0.490 538 K N 1.626 122.076 120.400 0.083 0.000 2.148 538 K HA 0.039 4.365 4.320 0.010 0.000 0.204 538 K C 2.413 179.086 176.600 0.121 0.000 1.050 538 K CA 1.252 57.564 56.287 0.042 0.000 0.942 538 K CB -0.726 31.791 32.500 0.028 0.000 0.724 538 K HN 0.563 nan 8.250 nan 0.000 0.446 539 S N 0.980 116.768 115.700 0.146 0.000 2.406 539 S HA -0.090 4.386 4.470 0.010 0.000 0.228 539 S C 1.482 176.278 174.600 0.327 0.000 1.020 539 S CA 0.856 59.166 58.200 0.183 0.000 0.965 539 S CB -0.105 63.137 63.200 0.070 0.000 0.798 539 S HN 0.098 nan 8.310 nan 0.000 0.488 540 D N 1.766 122.378 120.400 0.353 0.000 2.144 540 D HA -0.035 4.611 4.640 0.010 0.000 0.199 540 D C 2.069 178.677 176.300 0.514 0.000 0.984 540 D CA 0.886 55.178 54.000 0.486 0.000 0.834 540 D CB -0.513 40.643 40.800 0.593 0.000 0.955 540 D HN 0.310 nan 8.370 nan 0.000 0.465 541 V N 0.773 120.781 119.914 0.157 0.000 2.295 541 V HA -0.208 3.918 4.120 0.010 0.000 0.246 541 V C 2.185 178.438 176.094 0.264 0.000 1.049 541 V CA 1.351 63.577 62.300 -0.124 0.000 1.024 541 V CB -0.470 31.113 31.823 -0.399 0.000 0.648 541 V HN 0.397 nan 8.190 nan 0.000 0.447 542 W N 0.671 122.077 121.300 0.178 0.000 2.333 542 W HA -0.256 4.410 4.660 0.010 0.000 0.316 542 W C 2.803 179.582 176.519 0.433 0.000 1.215 542 W CA 2.370 59.904 57.345 0.316 0.000 1.278 542 W CB -0.714 28.900 29.460 0.256 0.000 1.154 542 W HN 0.347 nan 8.180 nan 0.000 0.486 543 S N 0.090 116.251 115.700 0.769 0.000 2.370 543 S HA -0.269 4.207 4.470 0.010 0.000 0.226 543 S C 1.851 176.825 174.600 0.624 0.000 1.033 543 S CA 1.669 60.308 58.200 0.732 0.000 1.011 543 S CB -1.012 62.559 63.200 0.618 0.000 0.852 543 S HN 0.275 nan 8.310 nan 0.000 0.457 544 F N 2.144 122.341 119.950 0.412 0.000 2.161 544 F HA 0.032 4.566 4.527 0.010 0.000 0.300 544 F C 2.169 178.104 175.800 0.225 0.000 1.089 544 F CA 1.477 59.676 58.000 0.333 0.000 1.282 544 F CB -1.016 38.237 39.000 0.422 0.000 1.010 544 F HN 0.254 nan 8.300 nan 0.000 0.485 545 G N 0.067 108.921 108.800 0.090 0.000 2.446 545 G HA2 -0.245 3.721 3.960 0.010 0.000 0.217 545 G HA3 -0.245 3.721 3.960 0.010 0.000 0.217 545 G C 1.721 176.724 174.900 0.172 0.000 1.168 545 G CA 1.381 46.329 45.100 -0.253 0.000 0.771 545 G HN 0.349 nan 8.290 nan 0.000 0.551 546 V N 0.903 121.095 119.914 0.463 0.000 2.343 546 V HA -0.123 4.003 4.120 0.010 0.000 0.247 546 V C 2.677 178.963 176.094 0.320 0.000 1.051 546 V CA 1.579 64.078 62.300 0.332 0.000 1.036 546 V CB -0.548 31.288 31.823 0.021 0.000 0.654 546 V HN 0.399 nan 8.190 nan 0.000 0.451 547 L N -0.756 120.660 121.223 0.322 0.000 2.012 547 L HA -0.261 4.085 4.340 0.010 0.000 0.210 547 L C 2.496 179.400 176.870 0.056 0.000 1.073 547 L CA 2.006 56.986 54.840 0.234 0.000 0.748 547 L CB -0.204 41.950 42.059 0.157 0.000 0.891 547 L HN 0.255 nan 8.230 nan 0.000 0.431 548 M N -1.804 117.708 119.600 -0.146 0.000 2.108 548 M HA -0.303 4.183 4.480 0.010 0.000 0.261 548 M C 2.103 178.508 176.300 0.175 0.000 1.066 548 M CA 2.446 57.697 55.300 -0.082 0.000 1.107 548 M CB -0.674 31.772 32.600 -0.256 0.000 1.356 548 M HN 0.508 nan 8.290 nan 0.000 0.406 549 W N 1.570 122.890 121.300 0.032 0.000 2.355 549 W HA -0.192 4.474 4.660 0.010 0.000 0.309 549 W C 2.097 178.624 176.519 0.013 0.000 1.206 549 W CA 1.766 59.137 57.345 0.044 0.000 1.284 549 W CB -0.110 29.377 29.460 0.046 0.000 1.145 549 W HN 0.201 nan 8.180 nan 0.000 0.502 550 E N -0.396 120.010 120.200 0.343 0.000 2.070 550 E HA -0.286 4.070 4.350 0.010 0.000 0.197 550 E C 2.042 178.607 176.600 -0.059 0.000 1.004 550 E CA 2.105 58.618 56.400 0.188 0.000 0.805 550 E CB -0.682 29.197 29.700 0.299 0.000 0.744 550 E HN 0.182 nan 8.360 nan 0.000 0.451 551 V N 0.531 120.399 119.914 -0.076 0.000 2.261 551 V HA -0.236 3.891 4.120 0.010 0.000 0.246 551 V C 1.970 177.829 176.094 -0.392 0.000 1.047 551 V CA 1.773 63.916 62.300 -0.262 0.000 1.015 551 V CB -0.519 31.131 31.823 -0.289 0.000 0.642 551 V HN 0.197 nan 8.190 nan 0.000 0.446 552 F N 1.065 120.846 119.950 -0.281 0.000 2.365 552 F HA -0.105 4.429 4.527 0.010 0.000 0.300 552 F C 2.476 178.038 175.800 -0.396 0.000 1.090 552 F CA 1.305 59.124 58.000 -0.301 0.000 1.408 552 F CB -0.370 38.474 39.000 -0.260 0.000 1.060 552 F HN 0.278 nan 8.300 nan 0.000 0.534 553 S N -0.566 114.874 115.700 -0.432 0.000 2.575 553 S HA 0.022 4.498 4.470 0.010 0.000 0.215 553 S C 0.476 174.898 174.600 -0.297 0.000 0.966 553 S CA -0.006 57.871 58.200 -0.538 0.000 0.911 553 S CB -0.645 61.856 63.200 -1.165 0.000 0.780 553 S HN 0.478 nan 8.310 nan 0.000 0.514 554 E N 0.365 120.411 120.200 -0.257 0.000 2.320 554 E HA -0.177 4.179 4.350 0.010 0.000 0.234 554 E C 0.687 177.225 176.600 -0.103 0.000 1.183 554 E CA 0.295 56.581 56.400 -0.188 0.000 0.713 554 E CB -2.046 27.612 29.700 -0.070 0.000 1.226 554 E HN 1.038 nan 8.360 nan 0.000 0.382 555 G N -0.045 108.702 108.800 -0.088 0.000 2.141 555 G HA2 -0.342 3.624 3.960 0.010 0.000 0.242 555 G HA3 -0.342 3.624 3.960 0.010 0.000 0.242 555 G C 0.236 175.181 174.900 0.075 0.000 0.982 555 G CA 0.377 45.488 45.100 0.018 0.000 0.662 555 G HN 0.244 nan 8.290 nan 0.000 0.527 556 K N 0.041 120.463 120.400 0.037 0.000 2.319 556 K HA 0.343 4.669 4.320 0.010 0.000 0.265 556 K C 0.857 177.652 176.600 0.327 0.000 1.000 556 K CA -0.405 55.967 56.287 0.141 0.000 0.943 556 K CB 0.680 33.226 32.500 0.076 0.000 0.950 556 K HN 0.100 nan 8.250 nan 0.000 0.485 557 I N 4.789 125.534 120.570 0.291 0.000 2.396 557 I HA 0.093 4.269 4.170 0.010 0.000 0.289 557 I C -1.830 174.375 176.117 0.146 0.000 1.056 557 I CA -2.743 58.706 61.300 0.249 0.000 1.365 557 I CB 0.156 38.267 38.000 0.185 0.000 1.407 557 I HN 0.344 nan 8.210 nan 0.000 0.509 558 P HA 0.043 nan 4.420 nan 0.000 0.271 558 P C -0.744 176.298 177.300 -0.430 0.000 1.216 558 P CA -0.011 62.620 63.100 -0.782 0.000 0.776 558 P CB 0.144 31.250 31.700 -0.990 0.000 0.881 559 Y N -1.135 118.890 120.300 -0.458 0.000 3.168 559 Y HA -0.248 4.308 4.550 0.010 0.000 0.207 559 Y C 1.732 177.560 175.900 -0.121 0.000 1.280 559 Y CA 0.998 58.942 58.100 -0.259 0.000 1.235 559 Y CB -2.642 35.655 38.460 -0.271 0.000 1.370 559 Y HN 0.472 nan 8.280 nan 0.000 0.537 560 E N 1.027 121.245 120.200 0.029 0.000 2.058 560 E HA -0.232 4.124 4.350 0.010 0.000 0.194 560 E C 0.895 177.532 176.600 0.062 0.000 0.997 560 E CA 1.455 57.896 56.400 0.068 0.000 0.801 560 E CB -0.008 29.750 29.700 0.097 0.000 0.746 560 E HN 0.523 nan 8.360 nan 0.000 0.450 561 N N 0.933 119.664 118.700 0.052 0.000 2.455 561 N HA 0.119 4.865 4.740 0.010 0.000 0.258 561 N C -0.885 174.641 175.510 0.027 0.000 1.158 561 N CA 0.192 53.263 53.050 0.036 0.000 0.893 561 N CB 0.486 38.990 38.487 0.027 0.000 1.173 561 N HN 0.055 nan 8.380 nan 0.000 0.503 562 R N -0.137 120.382 120.500 0.031 0.000 2.628 562 R HA 0.315 4.661 4.340 0.010 0.000 0.288 562 R C -0.030 176.261 176.300 -0.015 0.000 0.980 562 R CA -0.561 55.545 56.100 0.009 0.000 0.891 562 R CB 1.790 32.104 30.300 0.023 0.000 1.188 562 R HN 0.122 nan 8.270 nan 0.000 0.450 563 S N 1.134 116.812 115.700 -0.037 0.000 2.614 563 S HA 0.106 4.582 4.470 0.010 0.000 0.265 563 S C 0.776 175.316 174.600 -0.099 0.000 1.303 563 S CA -0.623 57.547 58.200 -0.051 0.000 1.000 563 S CB 0.853 64.024 63.200 -0.048 0.000 0.935 563 S HN 0.529 nan 8.310 nan 0.000 0.551 564 N N 1.791 120.430 118.700 -0.102 0.000 2.104 564 N HA -0.145 4.601 4.740 0.010 0.000 0.190 564 N C 2.092 177.471 175.510 -0.219 0.000 1.024 564 N CA 1.897 54.852 53.050 -0.158 0.000 0.853 564 N CB -1.033 37.384 38.487 -0.117 0.000 1.008 564 N HN 0.849 nan 8.380 nan 0.000 0.424 565 S N 0.387 115.987 115.700 -0.166 0.000 2.382 565 S HA -0.089 4.387 4.470 0.010 0.000 0.228 565 S C 1.771 176.265 174.600 -0.177 0.000 1.027 565 S CA 0.970 59.065 58.200 -0.174 0.000 0.991 565 S CB -0.411 62.719 63.200 -0.116 0.000 0.823 565 S HN 0.335 nan 8.310 nan 0.000 0.469 566 E N 0.813 120.929 120.200 -0.140 0.000 2.072 566 E HA -0.054 4.302 4.350 0.010 0.000 0.191 566 E C 2.151 178.656 176.600 -0.158 0.000 0.985 566 E CA 1.183 57.516 56.400 -0.112 0.000 0.801 566 E CB -0.332 29.328 29.700 -0.068 0.000 0.750 566 E HN 0.403 nan 8.360 nan 0.000 0.452 567 V N 0.753 120.516 119.914 -0.250 0.000 2.295 567 V HA -0.254 3.872 4.120 0.010 0.000 0.246 567 V C 2.326 178.161 176.094 -0.431 0.000 1.049 567 V CA 1.405 63.463 62.300 -0.405 0.000 1.024 567 V CB -0.453 31.011 31.823 -0.599 0.000 0.648 567 V HN 0.144 nan 8.190 nan 0.000 0.447 568 V N 0.098 119.686 119.914 -0.544 0.000 2.287 568 V HA -0.348 3.778 4.120 0.010 0.000 0.248 568 V C 2.475 178.357 176.094 -0.354 0.000 1.053 568 V CA 2.532 64.382 62.300 -0.751 0.000 1.027 568 V CB -0.640 30.700 31.823 -0.805 0.000 0.646 568 V HN 0.726 nan 8.190 nan 0.000 0.447 569 E N 0.110 120.176 120.200 -0.224 0.000 2.038 569 E HA -0.288 4.068 4.350 0.010 0.000 0.195 569 E C 1.891 178.468 176.600 -0.039 0.000 1.000 569 E CA 1.915 58.253 56.400 -0.104 0.000 0.803 569 E CB -0.171 29.488 29.700 -0.068 0.000 0.750 569 E HN 0.614 nan 8.360 nan 0.000 0.448 570 D N 0.493 120.890 120.400 -0.005 0.000 2.097 570 D HA -0.156 4.490 4.640 0.010 0.000 0.195 570 D C 2.010 178.373 176.300 0.104 0.000 0.989 570 D CA 0.838 54.919 54.000 0.136 0.000 0.827 570 D CB -0.178 40.720 40.800 0.164 0.000 0.966 570 D HN 0.261 nan 8.370 nan 0.000 0.456 571 I N 0.938 121.537 120.570 0.048 0.000 2.226 571 I HA -0.178 3.998 4.170 0.010 0.000 0.245 571 I C 2.185 178.370 176.117 0.114 0.000 1.100 571 I CA 1.014 62.394 61.300 0.133 0.000 1.374 571 I CB -1.092 37.035 38.000 0.212 0.000 1.057 571 I HN -0.113 nan 8.210 nan 0.000 0.413 572 S N 0.398 116.141 115.700 0.072 0.000 2.474 572 S HA -0.107 4.369 4.470 0.010 0.000 0.235 572 S C 1.848 176.422 174.600 -0.045 0.000 0.997 572 S CA 1.529 59.757 58.200 0.046 0.000 0.949 572 S CB -0.389 62.834 63.200 0.038 0.000 0.766 572 S HN 0.678 nan 8.310 nan 0.000 0.517 573 T N -1.986 112.494 114.554 -0.124 0.000 3.100 573 T HA 0.413 4.769 4.350 0.010 0.000 0.253 573 T C 1.474 175.889 174.700 -0.476 0.000 1.118 573 T CA 0.777 62.695 62.100 -0.303 0.000 1.058 573 T CB 0.239 68.869 68.868 -0.396 0.000 0.953 573 T HN 0.491 nan 8.240 nan 0.000 0.515 574 G N 0.677 109.307 108.800 -0.283 0.000 2.179 574 G HA2 -0.149 3.817 3.960 0.010 0.000 0.220 574 G HA3 -0.149 3.817 3.960 0.010 0.000 0.220 574 G C -0.061 174.780 174.900 -0.098 0.000 0.990 574 G CA -0.491 44.501 45.100 -0.181 0.000 0.646 574 G HN 0.579 nan 8.290 nan 0.000 0.517 575 F N 1.208 121.196 119.950 0.064 0.000 2.389 575 F HA 0.756 5.289 4.527 0.010 0.000 0.337 575 F C 1.185 177.002 175.800 0.028 0.000 1.112 575 F CA -0.704 57.327 58.000 0.051 0.000 1.192 575 F CB 0.809 39.833 39.000 0.041 0.000 1.185 575 F HN -0.105 nan 8.300 nan 0.000 0.552 576 R N 1.370 121.999 120.500 0.216 0.000 2.888 576 R HA 0.491 4.837 4.340 0.010 0.000 0.264 576 R C -1.088 175.136 176.300 -0.127 0.000 1.045 576 R CA -1.365 54.707 56.100 -0.046 0.000 0.962 576 R CB 1.334 31.630 30.300 -0.007 0.000 1.210 576 R HN 0.594 nan 8.270 nan 0.000 0.479 577 L N 2.559 123.456 121.223 -0.543 0.000 2.525 577 L HA 0.008 4.354 4.340 0.010 0.000 0.278 577 L C 0.387 177.244 176.870 -0.021 0.000 1.218 577 L CA 0.004 54.470 54.840 -0.624 0.000 0.878 577 L CB -0.302 40.929 42.059 -1.379 0.000 1.127 577 L HN 0.505 nan 8.230 nan 0.000 0.492 578 Y N 1.540 121.885 120.300 0.075 0.000 2.511 578 Y HA 0.092 4.648 4.550 0.010 0.000 0.347 578 Y C 0.412 176.398 175.900 0.143 0.000 1.257 578 Y CA -1.042 57.132 58.100 0.123 0.000 1.469 578 Y CB 0.187 38.673 38.460 0.044 0.000 1.353 578 Y HN 0.429 nan 8.280 nan 0.000 0.617 579 K N 4.495 124.730 120.400 -0.276 0.000 2.378 579 K HA 0.237 4.563 4.320 0.010 0.000 0.288 579 K C -2.521 174.007 176.600 -0.119 0.000 1.057 579 K CA -1.662 54.254 56.287 -0.618 0.000 0.971 579 K CB 0.090 31.881 32.500 -1.182 0.000 0.975 579 K HN 0.518 nan 8.250 nan 0.000 0.475 580 P HA 0.020 nan 4.420 nan 0.000 0.269 580 P C -0.020 177.229 177.300 -0.084 0.000 1.209 580 P CA -0.088 62.917 63.100 -0.159 0.000 0.776 580 P CB 0.616 32.094 31.700 -0.370 0.000 0.876 581 R N 1.744 122.229 120.500 -0.025 0.000 2.103 581 R HA -0.136 4.210 4.340 0.010 0.000 0.242 581 R C 1.693 177.980 176.300 -0.021 0.000 1.142 581 R CA 1.342 57.425 56.100 -0.029 0.000 0.960 581 R CB -0.772 29.518 30.300 -0.017 0.000 0.858 581 R HN 0.486 nan 8.270 nan 0.000 0.439 582 L N 0.528 121.758 121.223 0.012 0.000 2.554 582 L HA 0.119 4.465 4.340 0.010 0.000 0.226 582 L C 0.784 177.752 176.870 0.163 0.000 1.137 582 L CA -0.347 54.550 54.840 0.094 0.000 0.863 582 L CB -0.035 42.094 42.059 0.117 0.000 0.985 582 L HN 0.090 nan 8.230 nan 0.000 0.451 583 A N 0.277 123.083 122.820 -0.023 0.000 2.289 583 A HA 0.453 4.779 4.320 0.010 0.000 0.298 583 A C 0.624 178.073 177.584 -0.226 0.000 1.208 583 A CA -0.433 51.395 52.037 -0.349 0.000 0.845 583 A CB 0.470 19.103 19.000 -0.612 0.000 1.125 583 A HN 0.267 nan 8.150 nan 0.000 0.517 584 S N 1.768 117.358 115.700 -0.183 0.000 2.596 584 S HA 0.172 4.648 4.470 0.010 0.000 0.260 584 S C 1.412 175.912 174.600 -0.166 0.000 1.336 584 S CA 0.347 58.480 58.200 -0.111 0.000 0.993 584 S CB 0.274 63.490 63.200 0.028 0.000 0.923 584 S HN 1.305 nan 8.310 nan 0.000 0.567 585 T N -1.344 113.070 114.554 -0.233 0.000 2.833 585 T HA -0.184 4.172 4.350 0.010 0.000 0.269 585 T C 1.524 176.088 174.700 -0.228 0.000 1.054 585 T CA 1.518 63.486 62.100 -0.220 0.000 1.135 585 T CB -0.964 67.733 68.868 -0.285 0.000 0.869 585 T HN 0.764 nan 8.240 nan 0.000 0.466 586 H N 0.908 119.945 119.070 -0.055 0.000 2.321 586 H HA 0.056 4.618 4.556 0.010 0.000 0.300 586 H C 2.625 177.873 175.328 -0.133 0.000 1.087 586 H CA 1.419 57.422 56.048 -0.075 0.000 1.319 586 H CB -0.769 28.964 29.762 -0.049 0.000 1.379 586 H HN 0.303 nan 8.280 nan 0.000 0.501 587 V N 1.042 120.915 119.914 -0.069 0.000 2.343 587 V HA -0.274 3.852 4.120 0.010 0.000 0.247 587 V C 2.320 178.266 176.094 -0.248 0.000 1.051 587 V CA 1.694 63.849 62.300 -0.241 0.000 1.036 587 V CB -0.828 30.657 31.823 -0.564 0.000 0.654 587 V HN 0.295 nan 8.190 nan 0.000 0.451 588 Y N 0.970 121.071 120.300 -0.332 0.000 2.224 588 Y HA -0.235 4.321 4.550 0.010 0.000 0.289 588 Y C 2.610 178.316 175.900 -0.323 0.000 1.146 588 Y CA 1.652 59.576 58.100 -0.293 0.000 1.182 588 Y CB -0.416 37.929 38.460 -0.191 0.000 0.983 588 Y HN 0.339 nan 8.280 nan 0.000 0.524 589 Q N -0.261 119.348 119.800 -0.318 0.000 2.096 589 Q HA -0.213 4.133 4.340 0.010 0.000 0.204 589 Q C 2.314 177.785 176.000 -0.881 0.000 0.982 589 Q CA 2.279 57.775 55.803 -0.512 0.000 0.850 589 Q CB -0.265 28.280 28.738 -0.321 0.000 0.901 589 Q HN 0.518 nan 8.270 nan 0.000 0.422 590 I N 0.031 120.230 120.570 -0.617 0.000 2.226 590 I HA -0.296 3.880 4.170 0.010 0.000 0.245 590 I C 2.285 178.080 176.117 -0.537 0.000 1.100 590 I CA 1.059 62.061 61.300 -0.497 0.000 1.374 590 I CB -0.252 37.637 38.000 -0.185 0.000 1.057 590 I HN 0.333 nan 8.210 nan 0.000 0.413 591 M N 0.237 119.436 119.600 -0.669 0.000 2.080 591 M HA -0.230 4.256 4.480 0.010 0.000 0.260 591 M C 1.993 177.449 176.300 -1.406 0.000 1.068 591 M CA 1.800 56.434 55.300 -1.111 0.000 1.109 591 M CB -0.590 31.346 32.600 -1.107 0.000 1.342 591 M HN 0.273 nan 8.290 nan 0.000 0.405 592 N N -0.424 117.704 118.700 -0.953 0.000 2.309 592 N HA -0.127 4.619 4.740 0.010 0.000 0.182 592 N C 1.433 176.769 175.510 -0.290 0.000 1.018 592 N CA 1.171 53.898 53.050 -0.538 0.000 0.876 592 N CB -0.425 37.796 38.487 -0.443 0.000 0.972 592 N HN 0.608 nan 8.380 nan 0.000 0.434 593 H N -0.352 118.519 119.070 -0.332 0.000 2.353 593 H HA -0.033 4.529 4.556 0.010 0.000 0.300 593 H C 2.101 177.295 175.328 -0.223 0.000 1.090 593 H CA 1.083 57.003 56.048 -0.214 0.000 1.327 593 H CB 0.120 29.779 29.762 -0.172 0.000 1.383 593 H HN 0.254 nan 8.280 nan 0.000 0.508 594 C N -0.028 119.114 119.300 -0.262 0.000 2.432 594 C HA -0.131 4.335 4.460 0.010 0.000 0.280 594 C C 1.184 176.035 174.990 -0.233 0.000 1.353 594 C CA 0.166 59.017 59.018 -0.279 0.000 1.766 594 C CB -0.763 26.718 27.740 -0.431 0.000 1.924 594 C HN 0.683 nan 8.230 nan 0.000 0.509 595 W N 1.424 122.493 121.300 -0.385 0.000 3.151 595 W HA 0.304 4.970 4.660 0.010 0.000 0.424 595 W C 0.362 176.778 176.519 -0.172 0.000 1.012 595 W CA -0.959 55.928 57.345 -0.764 0.000 2.018 595 W CB -0.827 28.054 29.460 -0.965 0.000 1.087 595 W HN 0.192 nan 8.180 nan 0.000 0.740 596 K N 1.330 121.855 120.400 0.208 0.000 2.401 596 K HA -0.041 4.285 4.320 0.010 0.000 0.278 596 K C 1.366 178.186 176.600 0.365 0.000 1.018 596 K CA 0.020 56.443 56.287 0.228 0.000 0.981 596 K CB 1.369 33.946 32.500 0.128 0.000 0.933 596 K HN 0.051 nan 8.250 nan 0.000 0.477 597 E N 3.295 123.663 120.200 0.280 0.000 2.097 597 E HA -0.187 4.169 4.350 0.010 0.000 0.196 597 E C -0.209 176.458 176.600 0.111 0.000 1.000 597 E CA 1.383 57.911 56.400 0.215 0.000 0.804 597 E CB 0.343 30.114 29.700 0.119 0.000 0.740 597 E HN 0.385 nan 8.360 nan 0.000 0.454 598 R N 0.343 120.896 120.500 0.089 0.000 2.297 598 R HA 0.144 4.491 4.340 0.010 0.000 0.308 598 R C -1.711 174.623 176.300 0.056 0.000 1.029 598 R CA -1.573 54.552 56.100 0.042 0.000 0.929 598 R CB 0.715 31.029 30.300 0.022 0.000 1.046 598 R HN -0.030 nan 8.270 nan 0.000 0.461 599 P HA -0.234 nan 4.420 nan 0.000 0.216 599 P C 0.804 178.114 177.300 0.017 0.000 1.150 599 P CA 1.199 64.318 63.100 0.032 0.000 0.837 599 P CB 0.183 31.884 31.700 0.001 0.000 0.786 600 E N -0.379 119.822 120.200 0.002 0.000 2.338 600 E HA -0.173 4.183 4.350 0.010 0.000 0.197 600 E C 0.569 177.162 176.600 -0.012 0.000 1.007 600 E CA 1.129 57.524 56.400 -0.010 0.000 0.849 600 E CB -0.866 28.825 29.700 -0.015 0.000 0.774 600 E HN 0.273 nan 8.360 nan 0.000 0.506 601 D N 0.852 121.253 120.400 0.003 0.000 2.350 601 D HA 0.081 4.727 4.640 0.010 0.000 0.213 601 D C 0.230 176.522 176.300 -0.013 0.000 1.031 601 D CA 0.102 54.099 54.000 -0.005 0.000 0.861 601 D CB 0.207 41.016 40.800 0.014 0.000 0.926 601 D HN 0.131 nan 8.370 nan 0.000 0.520 602 R N 1.682 122.184 120.500 0.003 0.000 2.410 602 R HA 0.308 4.654 4.340 0.010 0.000 0.288 602 R C -2.256 174.002 176.300 -0.069 0.000 1.051 602 R CA -1.401 54.690 56.100 -0.016 0.000 1.021 602 R CB 0.578 30.893 30.300 0.025 0.000 1.032 602 R HN -0.024 nan 8.270 nan 0.000 0.481 603 P HA 0.076 nan 4.420 nan 0.000 0.275 603 P C -0.772 176.432 177.300 -0.161 0.000 1.228 603 P CA -0.303 62.727 63.100 -0.118 0.000 0.786 603 P CB 0.916 32.547 31.700 -0.114 0.000 0.927 604 A N 2.265 125.010 122.820 -0.125 0.000 2.406 604 A HA 0.135 4.461 4.320 0.010 0.000 0.243 604 A C 1.092 178.585 177.584 -0.152 0.000 1.082 604 A CA -0.172 51.786 52.037 -0.131 0.000 0.786 604 A CB -0.724 18.251 19.000 -0.041 0.000 1.029 604 A HN 0.525 nan 8.150 nan 0.000 0.495 605 F N 1.117 121.017 119.950 -0.083 0.000 2.161 605 F HA -0.266 4.268 4.527 0.012 0.000 0.300 605 F C 2.899 178.629 175.800 -0.117 0.000 1.089 605 F CA 2.209 60.120 58.000 -0.149 0.000 1.282 605 F CB -0.204 38.685 39.000 -0.185 0.000 1.010 605 F HN 0.690 nan 8.300 nan 0.000 0.485 606 S N 0.249 116.009 115.700 0.100 0.000 2.383 606 S HA -0.192 4.284 4.470 0.010 0.000 0.229 606 S C 2.091 176.703 174.600 0.019 0.000 1.030 606 S CA 0.885 59.111 58.200 0.043 0.000 1.002 606 S CB -0.335 62.880 63.200 0.025 0.000 0.829 606 S HN 0.265 nan 8.310 nan 0.000 0.467 607 R N 0.997 121.496 120.500 -0.002 0.000 2.080 607 R HA 0.329 4.675 4.340 0.010 0.000 0.222 607 R C 2.439 178.734 176.300 -0.007 0.000 1.107 607 R CA 0.611 56.702 56.100 -0.014 0.000 0.980 607 R CB -1.396 28.881 30.300 -0.038 0.000 0.879 607 R HN 0.409 nan 8.270 nan 0.000 0.439 608 L N 0.972 122.183 121.223 -0.020 0.000 2.051 608 L HA -0.238 4.108 4.340 0.010 0.000 0.214 608 L C 2.400 179.296 176.870 0.044 0.000 1.076 608 L CA 1.051 55.895 54.840 0.005 0.000 0.758 608 L CB -0.410 41.618 42.059 -0.051 0.000 0.890 608 L HN 0.111 nan 8.230 nan 0.000 0.433 609 L N -0.076 121.168 121.223 0.036 0.000 2.013 609 L HA -0.253 4.093 4.340 0.010 0.000 0.212 609 L C 2.586 179.486 176.870 0.049 0.000 1.073 609 L CA 1.855 56.722 54.840 0.045 0.000 0.753 609 L CB -0.486 41.593 42.059 0.034 0.000 0.890 609 L HN 0.088 nan 8.230 nan 0.000 0.432 610 R N -0.819 119.703 120.500 0.036 0.000 2.115 610 R HA -0.048 4.298 4.340 0.010 0.000 0.226 610 R C 2.245 178.566 176.300 0.036 0.000 1.100 610 R CA 1.111 57.230 56.100 0.031 0.000 0.980 610 R CB -0.424 29.888 30.300 0.019 0.000 0.875 610 R HN 0.552 nan 8.270 nan 0.000 0.445 611 Q N -0.056 119.770 119.800 0.044 0.000 2.050 611 Q HA -0.109 4.237 4.340 0.010 0.000 0.202 611 Q C 2.010 178.048 176.000 0.063 0.000 0.980 611 Q CA 1.360 57.198 55.803 0.058 0.000 0.840 611 Q CB -0.177 28.613 28.738 0.086 0.000 0.898 611 Q HN 0.299 nan 8.270 nan 0.000 0.424 612 L N 0.091 121.363 121.223 0.082 0.000 2.046 612 L HA -0.180 4.166 4.340 0.010 0.000 0.208 612 L C 2.505 179.420 176.870 0.076 0.000 1.077 612 L CA 0.982 55.880 54.840 0.097 0.000 0.747 612 L CB -0.560 41.589 42.059 0.150 0.000 0.896 612 L HN 0.222 nan 8.230 nan 0.000 0.432 613 A N -0.104 122.754 122.820 0.063 0.000 1.933 613 A HA -0.159 4.168 4.320 0.010 0.000 0.218 613 A C 2.503 180.105 177.584 0.031 0.000 1.175 613 A CA 1.648 53.714 52.037 0.048 0.000 0.628 613 A CB -0.639 18.386 19.000 0.041 0.000 0.814 613 A HN 0.411 nan 8.150 nan 0.000 0.444 614 A N -0.062 122.773 122.820 0.025 0.000 1.930 614 A HA -0.043 4.283 4.320 0.010 0.000 0.217 614 A C 2.091 179.667 177.584 -0.013 0.000 1.175 614 A CA 1.406 53.446 52.037 0.006 0.000 0.627 614 A CB -0.536 18.467 19.000 0.006 0.000 0.815 614 A HN 0.505 nan 8.150 nan 0.000 0.443 615 I N -0.319 120.248 120.570 -0.004 0.000 2.202 615 I HA -0.268 3.908 4.170 0.010 0.000 0.242 615 I C 2.986 179.096 176.117 -0.012 0.000 1.091 615 I CA 1.066 62.350 61.300 -0.028 0.000 1.368 615 I CB -0.406 37.602 38.000 0.013 0.000 1.058 615 I HN 0.358 nan 8.210 nan 0.000 0.410 616 A N 0.762 123.596 122.820 0.024 0.000 1.933 616 A HA -0.158 4.168 4.320 0.010 0.000 0.218 616 A C 2.479 180.071 177.584 0.013 0.000 1.175 616 A CA 1.920 53.976 52.037 0.032 0.000 0.628 616 A CB -0.725 18.304 19.000 0.048 0.000 0.814 616 A HN 0.451 nan 8.150 nan 0.000 0.444 617 A N 0.021 122.844 122.820 0.004 0.000 2.016 617 A HA 0.038 4.364 4.320 0.010 0.000 0.217 617 A C 2.397 179.971 177.584 -0.017 0.000 1.162 617 A CA 1.826 53.862 52.037 -0.002 0.000 0.662 617 A CB -0.682 18.318 19.000 0.000 0.000 0.812 617 A HN 0.906 nan 8.150 nan 0.000 0.450 618 S N -1.181 114.495 115.700 -0.039 0.000 2.436 618 S HA 0.375 4.851 4.470 0.010 0.000 0.228 618 S C 1.346 175.913 174.600 -0.056 0.000 1.014 618 S CA 0.967 59.129 58.200 -0.064 0.000 0.950 618 S CB -0.924 62.201 63.200 -0.125 0.000 0.784 618 S HN 2.026 nan 8.310 nan 0.000 0.504 619 G N 0.000 108.776 108.800 -0.041 0.000 5.446 619 G HA2 0.000 3.966 3.960 0.010 0.000 0.244 619 G HA3 0.000 3.966 3.960 0.010 0.000 0.244 619 G CA 0.000 45.090 45.100 -0.017 0.000 0.502 619 G HN 0.000 nan 8.290 nan 0.000 0.925