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 2x83_1_A DATA FIRST_RESID 401 DATA SEQUENCE PIVQNLQGQM VHQAISPRTL NAWVKVVEEK AFSPEVIPMF SALSEGATPQ DATA SEQUENCE DLNTMLNTVG GHQAAMQMLK ETINEEAAEW DRLHPVHAGP IAPGQMREPR DATA SEQUENCE GSDIAGTTST LQEQIGWMTH NPPIPVGEIY KRWIILGLNK IVRMYS 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 401 P HA 0.000 nan 4.420 nan 0.000 0.216 401 P C 0.000 177.225 177.300 -0.125 0.000 1.155 401 P CA 0.000 63.039 63.100 -0.102 0.000 0.800 401 P CB 0.000 31.637 31.700 -0.106 0.000 0.726 402 I N 0.778 121.358 120.570 0.017 0.000 2.441 402 I HA 0.505 4.676 4.170 0.002 0.000 0.287 402 I C 0.028 176.129 176.117 -0.027 0.000 1.049 402 I CA -0.268 61.046 61.300 0.023 0.000 1.381 402 I CB 0.756 38.789 38.000 0.056 0.000 1.409 402 I HN 0.003 nan 8.210 nan 0.000 0.523 403 V N 5.331 125.225 119.914 -0.034 0.000 3.112 403 V HA 0.366 4.487 4.120 0.002 0.000 0.310 403 V C -0.805 175.274 176.094 -0.026 0.000 1.364 403 V CA -0.737 61.538 62.300 -0.042 0.000 1.058 403 V CB 2.556 34.336 31.823 -0.072 0.000 1.079 403 V HN 0.631 nan 8.190 nan 0.000 0.463 404 Q N 1.344 121.129 119.800 -0.026 0.000 2.345 404 Q HA 0.415 4.756 4.340 0.002 0.000 0.268 404 Q C -1.024 174.964 176.000 -0.020 0.000 1.054 404 Q CA -0.657 55.136 55.803 -0.018 0.000 0.835 404 Q CB 2.397 31.126 28.738 -0.015 0.000 1.339 404 Q HN 0.903 nan 8.270 nan 0.000 0.447 405 N N 1.062 119.753 118.700 -0.015 0.000 2.418 405 N HA 0.119 4.860 4.740 0.002 0.000 0.283 405 N C 0.769 176.272 175.510 -0.012 0.000 1.267 405 N CA -0.421 52.621 53.050 -0.014 0.000 0.975 405 N CB 0.466 38.946 38.487 -0.011 0.000 1.167 405 N HN 0.538 nan 8.380 nan 0.000 0.581 406 L N -1.159 120.057 121.223 -0.011 0.000 2.275 406 L HA -0.011 4.330 4.340 0.002 0.000 0.215 406 L C 1.493 178.358 176.870 -0.008 0.000 1.119 406 L CA 1.211 56.045 54.840 -0.010 0.000 0.790 406 L CB -0.642 41.412 42.059 -0.009 0.000 0.919 406 L HN 0.640 nan 8.230 nan 0.000 0.443 407 Q N -0.328 119.468 119.800 -0.007 0.000 2.247 407 Q HA 0.110 4.451 4.340 0.002 0.000 0.205 407 Q C 1.004 177.000 176.000 -0.005 0.000 0.896 407 Q CA 0.416 56.216 55.803 -0.005 0.000 0.950 407 Q CB 0.488 29.223 28.738 -0.005 0.000 1.054 407 Q HN 0.594 nan 8.270 nan 0.000 0.482 408 G N -0.576 108.220 108.800 -0.006 0.000 2.143 408 G HA2 -0.318 3.643 3.960 0.002 0.000 0.249 408 G HA3 -0.318 3.643 3.960 0.002 0.000 0.249 408 G C 0.054 174.951 174.900 -0.004 0.000 0.981 408 G CA 0.418 45.515 45.100 -0.006 0.000 0.665 408 G HN 0.511 nan 8.290 nan 0.000 0.528 409 Q N 0.161 119.959 119.800 -0.005 0.000 2.256 409 Q HA 0.823 5.164 4.340 0.002 0.000 0.257 409 Q C 0.448 176.446 176.000 -0.002 0.000 0.936 409 Q CA -0.132 55.669 55.803 -0.003 0.000 0.903 409 Q CB 0.956 29.693 28.738 -0.002 0.000 1.263 409 Q HN 0.908 nan 8.270 nan 0.000 0.440 410 M N 2.830 122.430 119.600 0.001 0.000 2.268 410 M HA 0.420 4.901 4.480 0.002 0.000 0.349 410 M C -0.856 175.450 176.300 0.010 0.000 1.485 410 M CA 0.131 55.434 55.300 0.005 0.000 1.094 410 M CB 0.061 32.667 32.600 0.010 0.000 1.843 410 M HN 0.603 nan 8.290 nan 0.000 0.460 411 V N 6.041 125.961 119.914 0.011 0.000 2.760 411 V HA 0.329 4.450 4.120 0.002 0.000 0.309 411 V C -1.192 174.923 176.094 0.036 0.000 1.077 411 V CA -0.708 61.605 62.300 0.021 0.000 0.910 411 V CB 2.094 33.917 31.823 0.001 0.000 1.008 411 V HN 0.937 nan 8.190 nan 0.000 0.424 412 H N 4.490 123.549 119.070 -0.018 0.000 2.732 412 H HA 0.488 5.045 4.556 0.002 0.000 0.351 412 H C -0.219 175.099 175.328 -0.017 0.000 1.090 412 H CA 0.731 56.768 56.048 -0.018 0.000 1.431 412 H CB 0.951 30.701 29.762 -0.020 0.000 1.447 412 H HN 0.784 nan 8.280 nan 0.000 0.582 413 Q N 3.884 123.228 119.800 -0.761 0.000 2.325 413 Q HA 0.532 4.873 4.340 0.002 0.000 0.270 413 Q C -0.937 174.697 176.000 -0.610 0.000 1.020 413 Q CA -1.103 54.405 55.803 -0.492 0.000 0.785 413 Q CB 1.298 29.876 28.738 -0.267 0.000 1.259 413 Q HN 0.936 nan 8.270 nan 0.000 0.452 414 A N 3.820 126.481 122.820 -0.265 0.000 2.507 414 A HA 0.093 4.414 4.320 0.002 0.000 0.235 414 A C 0.042 177.577 177.584 -0.081 0.000 1.070 414 A CA -0.168 51.827 52.037 -0.070 0.000 0.768 414 A CB 0.104 19.120 19.000 0.026 0.000 1.011 414 A HN 0.905 nan 8.150 nan 0.000 0.502 415 I N 1.339 121.898 120.570 -0.019 0.000 2.648 415 I HA 0.113 4.284 4.170 0.002 0.000 0.284 415 I C 0.921 177.025 176.117 -0.022 0.000 1.153 415 I CA 0.356 61.638 61.300 -0.030 0.000 1.426 415 I CB 0.828 38.825 38.000 -0.005 0.000 1.381 415 I HN 0.595 nan 8.210 nan 0.000 0.571 416 S N 8.208 123.889 115.700 -0.033 0.000 2.498 416 S HA 0.247 4.718 4.470 0.002 0.000 0.281 416 S C -1.584 173.017 174.600 0.002 0.000 1.265 416 S CA -1.170 57.018 58.200 -0.019 0.000 1.071 416 S CB 0.684 63.869 63.200 -0.025 0.000 0.894 416 S HN 0.497 nan 8.310 nan 0.000 0.491 417 P HA -0.012 nan 4.420 nan 0.000 0.236 417 P C 1.009 178.326 177.300 0.028 0.000 1.172 417 P CA 0.508 63.624 63.100 0.026 0.000 0.759 417 P CB 0.103 31.816 31.700 0.023 0.000 0.843 418 R N -0.185 120.326 120.500 0.017 0.000 2.090 418 R HA -0.044 4.297 4.340 0.002 0.000 0.219 418 R C 1.992 178.309 176.300 0.028 0.000 1.100 418 R CA 1.697 57.808 56.100 0.018 0.000 0.991 418 R CB -0.605 29.700 30.300 0.007 0.000 0.893 418 R HN 0.176 nan 8.270 nan 0.000 0.443 419 T N -0.290 114.275 114.554 0.019 0.000 2.788 419 T HA -0.118 4.233 4.350 0.002 0.000 0.268 419 T C 2.003 176.753 174.700 0.083 0.000 1.044 419 T CA 1.085 63.200 62.100 0.025 0.000 1.139 419 T CB -0.385 68.470 68.868 -0.022 0.000 0.867 419 T HN 0.143 nan 8.240 nan 0.000 0.454 420 L N 1.189 122.463 121.223 0.085 0.000 2.017 420 L HA -0.106 4.235 4.340 0.002 0.000 0.208 420 L C 2.901 179.870 176.870 0.165 0.000 1.073 420 L CA 1.454 56.386 54.840 0.153 0.000 0.745 420 L CB -0.736 41.391 42.059 0.112 0.000 0.894 420 L HN 0.250 nan 8.230 nan 0.000 0.432 421 N N 0.242 118.999 118.700 0.094 0.000 2.120 421 N HA -0.148 4.593 4.740 0.002 0.000 0.188 421 N C 1.877 177.423 175.510 0.060 0.000 1.024 421 N CA 1.507 54.594 53.050 0.062 0.000 0.852 421 N CB -0.429 38.080 38.487 0.035 0.000 1.003 421 N HN 0.314 nan 8.380 nan 0.000 0.424 422 A N 1.497 124.364 122.820 0.078 0.000 1.892 422 A HA -0.199 4.122 4.320 0.002 0.000 0.218 422 A C 2.116 179.773 177.584 0.122 0.000 1.188 422 A CA 1.497 53.581 52.037 0.078 0.000 0.631 422 A CB -1.282 17.764 19.000 0.078 0.000 0.822 422 A HN 0.648 nan 8.150 nan 0.000 0.447 423 W N 0.532 121.824 121.300 -0.013 0.000 2.333 423 W HA -0.200 4.461 4.660 0.001 0.000 0.316 423 W C 1.845 178.352 176.519 -0.020 0.000 1.215 423 W CA 2.106 59.451 57.345 0.000 0.000 1.278 423 W CB -0.450 29.029 29.460 0.032 0.000 1.154 423 W HN 0.194 nan 8.180 nan 0.000 0.486 424 V N 2.378 122.163 119.914 -0.215 0.000 2.287 424 V HA -0.383 3.738 4.120 0.002 0.000 0.248 424 V C 2.999 178.874 176.094 -0.365 0.000 1.053 424 V CA 3.642 65.711 62.300 -0.385 0.000 1.027 424 V CB -1.626 30.131 31.823 -0.110 0.000 0.646 424 V HN 0.370 nan 8.190 nan 0.000 0.447 425 K N -0.451 119.829 120.400 -0.200 0.000 2.000 425 K HA -0.291 4.030 4.320 0.002 0.000 0.218 425 K C 2.177 178.638 176.600 -0.231 0.000 1.053 425 K CA 2.401 58.590 56.287 -0.162 0.000 0.946 425 K CB -1.529 30.923 32.500 -0.081 0.000 0.723 425 K HN 0.304 nan 8.250 nan 0.000 0.446 426 V N 1.144 120.921 119.914 -0.228 0.000 2.236 426 V HA -0.338 3.783 4.120 0.002 0.000 0.255 426 V C 2.584 178.404 176.094 -0.457 0.000 1.068 426 V CA 2.445 64.591 62.300 -0.256 0.000 1.044 426 V CB -0.693 31.047 31.823 -0.139 0.000 0.653 426 V HN 0.483 nan 8.190 nan 0.000 0.448 427 V N -0.371 119.086 119.914 -0.762 0.000 2.392 427 V HA -0.290 3.831 4.120 0.002 0.000 0.249 427 V C 2.282 177.884 176.094 -0.819 0.000 1.059 427 V CA 2.342 64.012 62.300 -1.050 0.000 1.051 427 V CB -0.788 30.260 31.823 -1.291 0.000 0.658 427 V HN 0.675 nan 8.190 nan 0.000 0.455 428 E N -0.448 119.470 120.200 -0.469 0.000 2.170 428 E HA -0.114 4.237 4.350 0.002 0.000 0.191 428 E C 2.184 178.690 176.600 -0.158 0.000 0.981 428 E CA 0.740 57.022 56.400 -0.196 0.000 0.830 428 E CB -0.022 29.626 29.700 -0.086 0.000 0.775 428 E HN 0.675 nan 8.360 nan 0.000 0.470 429 E N 1.289 121.379 120.200 -0.182 0.000 2.006 429 E HA -0.129 4.222 4.350 0.002 0.000 0.192 429 E C 1.587 178.108 176.600 -0.132 0.000 0.993 429 E CA 0.964 57.288 56.400 -0.126 0.000 0.808 429 E CB 0.064 29.699 29.700 -0.108 0.000 0.764 429 E HN -0.056 nan 8.360 nan 0.000 0.449 430 K N 0.284 120.576 120.400 -0.181 0.000 2.555 430 K HA 0.050 4.371 4.320 0.002 0.000 0.193 430 K C 0.725 177.205 176.600 -0.201 0.000 1.032 430 K CA 0.416 56.607 56.287 -0.161 0.000 1.004 430 K CB 0.116 32.522 32.500 -0.157 0.000 0.804 430 K HN 0.252 nan 8.250 nan 0.000 0.496 431 A N 0.806 123.463 122.820 -0.271 0.000 5.172 431 A HA -0.307 4.014 4.320 0.002 0.000 0.351 431 A C 0.273 177.441 177.584 -0.695 0.000 1.659 431 A CA 1.843 53.672 52.037 -0.346 0.000 0.696 431 A CB -1.215 17.752 19.000 -0.054 0.000 1.492 431 A HN 0.334 nan 8.150 nan 0.000 0.407 432 F N 0.782 120.625 119.950 -0.178 0.000 2.646 432 F HA 0.467 4.994 4.527 0.001 0.000 0.336 432 F C 0.795 176.592 175.800 -0.005 0.000 1.437 432 F CA 0.370 58.299 58.000 -0.118 0.000 1.142 432 F CB 1.116 40.034 39.000 -0.136 0.000 1.530 432 F HN 0.672 nan 8.300 nan 0.000 0.591 433 S N -0.395 115.345 115.700 0.067 0.000 2.617 433 S HA 0.359 4.830 4.470 0.002 0.000 0.269 433 S C -1.835 172.814 174.600 0.082 0.000 1.292 433 S CA -1.127 57.116 58.200 0.071 0.000 1.010 433 S CB 1.496 64.708 63.200 0.020 0.000 0.944 433 S HN 0.111 nan 8.310 nan 0.000 0.536 434 P HA -0.101 nan 4.420 nan 0.000 0.218 434 P C 1.206 178.555 177.300 0.082 0.000 1.146 434 P CA 0.989 64.139 63.100 0.085 0.000 0.813 434 P CB 0.030 31.771 31.700 0.067 0.000 0.778 435 E N -0.345 119.892 120.200 0.061 0.000 2.401 435 E HA -0.092 4.259 4.350 0.002 0.000 0.199 435 E C 1.734 178.388 176.600 0.089 0.000 1.023 435 E CA 0.814 57.251 56.400 0.062 0.000 0.859 435 E CB -0.315 29.408 29.700 0.038 0.000 0.780 435 E HN 0.220 nan 8.360 nan 0.000 0.523 436 V N -1.702 118.270 119.914 0.097 0.000 2.759 436 V HA -0.196 3.925 4.120 0.002 0.000 0.256 436 V C 2.071 178.347 176.094 0.305 0.000 1.080 436 V CA 1.065 63.469 62.300 0.174 0.000 1.101 436 V CB -0.617 31.267 31.823 0.101 0.000 0.698 436 V HN 0.117 nan 8.190 nan 0.000 0.477 437 I N 0.598 121.299 120.570 0.217 0.000 2.162 437 I HA -0.020 4.151 4.170 0.002 0.000 0.238 437 I C 0.125 176.361 176.117 0.198 0.000 1.076 437 I CA 1.311 62.738 61.300 0.211 0.000 1.353 437 I CB -1.723 36.363 38.000 0.143 0.000 1.063 437 I HN 0.320 nan 8.210 nan 0.000 0.408 438 P HA -0.158 nan 4.420 nan 0.000 0.216 438 P C 1.883 179.246 177.300 0.105 0.000 1.150 438 P CA 1.772 64.933 63.100 0.100 0.000 0.837 438 P CB -0.116 31.627 31.700 0.073 0.000 0.786 439 M N -2.524 117.167 119.600 0.151 0.000 2.117 439 M HA -0.147 4.334 4.480 0.002 0.000 0.262 439 M C 2.141 178.536 176.300 0.158 0.000 1.065 439 M CA 1.740 57.139 55.300 0.164 0.000 1.114 439 M CB -0.932 31.798 32.600 0.217 0.000 1.361 439 M HN -0.138 nan 8.290 nan 0.000 0.408 440 F N 1.036 121.019 119.950 0.055 0.000 2.102 440 F HA -0.199 4.329 4.527 0.001 0.000 0.298 440 F C 2.449 178.127 175.800 -0.203 0.000 1.105 440 F CA 1.844 59.699 58.000 -0.242 0.000 1.239 440 F CB -0.328 38.475 39.000 -0.327 0.000 0.991 440 F HN 0.012 nan 8.300 nan 0.000 0.474 441 S N 0.785 116.449 115.700 -0.060 0.000 2.353 441 S HA -0.247 4.224 4.470 0.002 0.000 0.222 441 S C 2.349 176.835 174.600 -0.191 0.000 1.035 441 S CA 1.255 59.371 58.200 -0.140 0.000 1.025 441 S CB -1.155 62.044 63.200 -0.001 0.000 0.902 441 S HN 0.566 nan 8.310 nan 0.000 0.440 442 A N 1.762 124.517 122.820 -0.108 0.000 1.869 442 A HA -0.122 4.199 4.320 0.002 0.000 0.218 442 A C 2.119 179.612 177.584 -0.151 0.000 1.203 442 A CA 1.653 53.635 52.037 -0.092 0.000 0.638 442 A CB -0.978 18.002 19.000 -0.033 0.000 0.831 442 A HN 0.478 nan 8.150 nan 0.000 0.450 443 L N 0.283 121.386 121.223 -0.201 0.000 2.376 443 L HA -0.067 4.274 4.340 0.002 0.000 0.219 443 L C 2.031 178.689 176.870 -0.353 0.000 1.133 443 L CA 1.224 55.926 54.840 -0.230 0.000 0.816 443 L CB -0.247 41.705 42.059 -0.178 0.000 0.933 443 L HN 0.587 nan 8.230 nan 0.000 0.449 444 S N -2.290 113.109 115.700 -0.502 0.000 2.575 444 S HA 0.147 4.618 4.470 0.002 0.000 0.237 444 S C 0.359 174.767 174.600 -0.320 0.000 0.975 444 S CA -0.652 57.229 58.200 -0.530 0.000 0.960 444 S CB -0.191 62.437 63.200 -0.954 0.000 0.822 444 S HN 0.256 nan 8.310 nan 0.000 0.472 445 E N 1.459 121.521 120.200 -0.229 0.000 2.465 445 E HA 0.352 4.703 4.350 0.002 0.000 0.260 445 E C 1.164 177.692 176.600 -0.120 0.000 0.980 445 E CA 0.775 57.085 56.400 -0.150 0.000 0.927 445 E CB 0.019 29.651 29.700 -0.113 0.000 0.934 445 E HN 0.569 nan 8.360 nan 0.000 0.459 446 G N 2.332 111.077 108.800 -0.092 0.000 2.175 446 G HA2 -0.356 3.605 3.960 0.002 0.000 0.265 446 G HA3 -0.356 3.605 3.960 0.002 0.000 0.265 446 G C 0.388 175.257 174.900 -0.052 0.000 0.979 446 G CA 0.100 45.162 45.100 -0.063 0.000 0.663 446 G HN 0.788 nan 8.290 nan 0.000 0.533 447 A N 0.491 123.262 122.820 -0.083 0.000 2.462 447 A HA 0.646 4.967 4.320 0.002 0.000 0.243 447 A C 1.091 178.675 177.584 0.001 0.000 1.076 447 A CA 1.128 53.131 52.037 -0.056 0.000 0.773 447 A CB 0.186 19.111 19.000 -0.125 0.000 1.010 447 A HN 1.759 nan 8.150 nan 0.000 0.493 448 T N 0.492 115.081 114.554 0.059 0.000 2.849 448 T HA 0.418 4.769 4.350 0.002 0.000 0.284 448 T C -1.955 172.793 174.700 0.079 0.000 1.004 448 T CA -1.387 60.752 62.100 0.064 0.000 1.021 448 T CB 0.771 69.676 68.868 0.062 0.000 1.013 448 T HN 0.315 nan 8.240 nan 0.000 0.527 449 P HA -0.159 nan 4.420 nan 0.000 0.216 449 P C 1.790 179.183 177.300 0.155 0.000 1.153 449 P CA 1.164 64.371 63.100 0.180 0.000 0.858 449 P CB 0.013 31.711 31.700 -0.004 0.000 0.789 450 Q N -0.057 119.784 119.800 0.068 0.000 2.077 450 Q HA -0.238 4.103 4.340 0.002 0.000 0.206 450 Q C 1.631 177.685 176.000 0.090 0.000 0.989 450 Q CA 1.980 57.819 55.803 0.060 0.000 0.853 450 Q CB -0.553 28.185 28.738 0.000 0.000 0.907 450 Q HN 0.224 nan 8.270 nan 0.000 0.418 451 D N 0.355 120.811 120.400 0.093 0.000 2.123 451 D HA -0.171 4.470 4.640 0.002 0.000 0.196 451 D C 2.115 178.442 176.300 0.046 0.000 0.992 451 D CA 1.193 55.237 54.000 0.073 0.000 0.833 451 D CB -0.187 40.645 40.800 0.054 0.000 0.954 451 D HN 0.345 nan 8.370 nan 0.000 0.455 452 L N 1.054 122.312 121.223 0.059 0.000 2.012 452 L HA -0.192 4.149 4.340 0.002 0.000 0.210 452 L C 2.202 179.139 176.870 0.111 0.000 1.073 452 L CA 0.953 55.820 54.840 0.045 0.000 0.748 452 L CB -0.497 41.566 42.059 0.007 0.000 0.891 452 L HN -0.029 nan 8.230 nan 0.000 0.431 453 N N -0.646 118.170 118.700 0.193 0.000 2.166 453 N HA -0.138 4.603 4.740 0.002 0.000 0.186 453 N C 1.840 177.436 175.510 0.144 0.000 1.019 453 N CA 1.754 54.918 53.050 0.191 0.000 0.856 453 N CB -0.441 38.162 38.487 0.194 0.000 0.993 453 N HN 0.311 nan 8.380 nan 0.000 0.426 454 T N 1.689 116.313 114.554 0.117 0.000 2.746 454 T HA -0.045 4.306 4.350 0.002 0.000 0.267 454 T C 2.091 176.873 174.700 0.137 0.000 1.039 454 T CA 0.951 63.116 62.100 0.108 0.000 1.142 454 T CB -0.080 68.840 68.868 0.086 0.000 0.866 454 T HN 0.210 nan 8.240 nan 0.000 0.444 455 M N 0.523 120.196 119.600 0.122 0.000 2.065 455 M HA -0.069 4.412 4.480 0.002 0.000 0.259 455 M C 2.291 178.801 176.300 0.350 0.000 1.069 455 M CA 1.803 57.206 55.300 0.172 0.000 1.110 455 M CB -0.683 31.879 32.600 -0.064 0.000 1.328 455 M HN 0.199 nan 8.290 nan 0.000 0.405 456 L N -0.182 121.205 121.223 0.274 0.000 2.093 456 L HA -0.203 4.138 4.340 0.002 0.000 0.208 456 L C 2.042 179.056 176.870 0.240 0.000 1.085 456 L CA 0.839 55.859 54.840 0.301 0.000 0.755 456 L CB -0.916 41.259 42.059 0.194 0.000 0.904 456 L HN 0.351 nan 8.230 nan 0.000 0.435 457 N N -0.526 118.286 118.700 0.187 0.000 2.364 457 N HA -0.124 4.617 4.740 0.002 0.000 0.183 457 N C 1.712 177.303 175.510 0.135 0.000 1.022 457 N CA 1.373 54.509 53.050 0.143 0.000 0.883 457 N CB -0.357 38.200 38.487 0.117 0.000 0.965 457 N HN 0.263 nan 8.380 nan 0.000 0.438 458 T N 0.242 114.895 114.554 0.164 0.000 3.055 458 T HA 0.071 4.422 4.350 0.002 0.000 0.265 458 T C 0.793 175.556 174.700 0.105 0.000 1.111 458 T CA 0.066 62.248 62.100 0.136 0.000 1.118 458 T CB 0.203 69.169 68.868 0.164 0.000 0.909 458 T HN -0.092 nan 8.240 nan 0.000 0.501 459 V N 2.447 122.436 119.914 0.125 0.000 2.485 459 V HA 0.381 4.502 4.120 0.002 0.000 0.287 459 V C 0.999 177.145 176.094 0.086 0.000 1.022 459 V CA -0.502 61.835 62.300 0.061 0.000 1.067 459 V CB 0.381 32.251 31.823 0.078 0.000 0.967 459 V HN 0.379 nan 8.190 nan 0.000 0.479 460 G N 3.734 112.576 108.800 0.070 0.000 2.320 460 G HA2 0.549 4.510 3.960 0.002 0.000 0.300 460 G HA3 0.549 4.510 3.960 0.002 0.000 0.300 460 G C 0.627 175.569 174.900 0.070 0.000 1.126 460 G CA 0.443 45.577 45.100 0.057 0.000 0.896 460 G HN 1.337 nan 8.290 nan 0.000 0.436 461 G N 2.422 111.243 108.800 0.036 0.000 2.596 461 G HA2 -0.308 3.653 3.960 0.002 0.000 0.295 461 G HA3 -0.308 3.653 3.960 0.002 0.000 0.295 461 G C 0.593 175.541 174.900 0.080 0.000 1.240 461 G CA 0.357 45.453 45.100 -0.006 0.000 0.985 461 G HN 1.687 nan 8.290 nan 0.000 0.555 462 H N 0.024 119.104 119.070 0.017 0.000 2.655 462 H HA -0.200 4.357 4.556 0.002 0.000 0.313 462 H C 1.885 177.233 175.328 0.034 0.000 1.141 462 H CA 1.517 57.588 56.048 0.038 0.000 1.138 462 H CB -1.198 28.645 29.762 0.136 0.000 1.446 462 H HN 0.753 nan 8.280 nan 0.000 0.415 463 Q N 0.233 120.082 119.800 0.081 0.000 2.077 463 Q HA -0.151 4.190 4.340 0.002 0.000 0.206 463 Q C 2.399 178.439 176.000 0.066 0.000 0.989 463 Q CA 1.867 57.711 55.803 0.067 0.000 0.853 463 Q CB 0.065 28.826 28.738 0.040 0.000 0.907 463 Q HN 0.623 nan 8.270 nan 0.000 0.418 464 A N 0.604 123.468 122.820 0.074 0.000 1.877 464 A HA -0.156 4.165 4.320 0.002 0.000 0.216 464 A C 2.264 179.896 177.584 0.079 0.000 1.186 464 A CA 1.846 53.934 52.037 0.086 0.000 0.620 464 A CB -1.043 18.036 19.000 0.132 0.000 0.822 464 A HN 0.567 nan 8.150 nan 0.000 0.443 465 A N -0.968 121.889 122.820 0.063 0.000 1.877 465 A HA -0.112 4.209 4.320 0.002 0.000 0.216 465 A C 2.134 179.660 177.584 -0.097 0.000 1.186 465 A CA 2.053 54.035 52.037 -0.091 0.000 0.620 465 A CB -0.497 18.224 19.000 -0.464 0.000 0.822 465 A HN 0.413 nan 8.150 nan 0.000 0.443 466 M N -0.787 118.809 119.600 -0.006 0.000 2.213 466 M HA -0.154 4.327 4.480 0.002 0.000 0.263 466 M C 2.154 178.471 176.300 0.029 0.000 1.062 466 M CA 1.820 57.140 55.300 0.034 0.000 1.105 466 M CB -1.309 31.345 32.600 0.090 0.000 1.385 466 M HN 0.608 nan 8.290 nan 0.000 0.417 467 Q N 0.175 119.992 119.800 0.029 0.000 2.119 467 Q HA -0.001 4.340 4.340 0.002 0.000 0.201 467 Q C 2.001 178.008 176.000 0.012 0.000 0.972 467 Q CA 1.502 57.321 55.803 0.026 0.000 0.847 467 Q CB -0.203 28.552 28.738 0.029 0.000 0.903 467 Q HN 0.484 nan 8.270 nan 0.000 0.433 468 M N -0.764 118.834 119.600 -0.003 0.000 2.117 468 M HA -0.151 4.330 4.480 0.002 0.000 0.262 468 M C 1.765 178.053 176.300 -0.020 0.000 1.065 468 M CA 1.167 56.457 55.300 -0.017 0.000 1.114 468 M CB -0.231 32.350 32.600 -0.031 0.000 1.361 468 M HN 0.374 nan 8.290 nan 0.000 0.408 469 L N 0.419 121.626 121.223 -0.027 0.000 2.056 469 L HA -0.150 4.191 4.340 0.002 0.000 0.207 469 L C 2.062 178.947 176.870 0.024 0.000 1.078 469 L CA 1.935 56.766 54.840 -0.016 0.000 0.749 469 L CB -0.589 41.454 42.059 -0.026 0.000 0.901 469 L HN 0.123 nan 8.230 nan 0.000 0.433 470 K N -0.315 120.108 120.400 0.038 0.000 2.063 470 K HA -0.203 4.118 4.320 0.002 0.000 0.208 470 K C 1.979 178.603 176.600 0.040 0.000 1.048 470 K CA 1.910 58.233 56.287 0.059 0.000 0.928 470 K CB -0.182 32.352 32.500 0.057 0.000 0.713 470 K HN 0.480 nan 8.250 nan 0.000 0.442 471 E N -0.088 120.122 120.200 0.017 0.000 2.118 471 E HA -0.154 4.197 4.350 0.002 0.000 0.195 471 E C 1.966 178.558 176.600 -0.013 0.000 0.992 471 E CA 1.518 57.918 56.400 0.000 0.000 0.804 471 E CB -0.029 29.667 29.700 -0.007 0.000 0.741 471 E HN 0.248 nan 8.360 nan 0.000 0.458 472 T N 1.084 115.633 114.554 -0.007 0.000 2.737 472 T HA -0.115 4.236 4.350 0.002 0.000 0.265 472 T C 1.941 176.624 174.700 -0.028 0.000 1.038 472 T CA 0.876 62.965 62.100 -0.019 0.000 1.144 472 T CB -0.193 68.673 68.868 -0.003 0.000 0.866 472 T HN 0.106 nan 8.240 nan 0.000 0.434 473 I N 1.695 122.295 120.570 0.049 0.000 2.151 473 I HA -0.277 3.894 4.170 0.002 0.000 0.243 473 I C 2.244 178.349 176.117 -0.020 0.000 1.080 473 I CA 1.592 62.969 61.300 0.129 0.000 1.339 473 I CB -0.572 37.597 38.000 0.282 0.000 1.039 473 I HN 0.356 nan 8.210 nan 0.000 0.409 474 N N 0.295 118.987 118.700 -0.013 0.000 2.120 474 N HA -0.206 4.535 4.740 0.002 0.000 0.188 474 N C 1.733 177.170 175.510 -0.122 0.000 1.024 474 N CA 1.172 54.193 53.050 -0.049 0.000 0.852 474 N CB -0.116 38.361 38.487 -0.017 0.000 1.003 474 N HN 0.410 nan 8.380 nan 0.000 0.424 475 E N 0.665 120.787 120.200 -0.129 0.000 2.106 475 E HA -0.134 4.217 4.350 0.002 0.000 0.192 475 E C 1.641 178.089 176.600 -0.253 0.000 0.984 475 E CA 0.746 57.059 56.400 -0.145 0.000 0.806 475 E CB 0.129 29.764 29.700 -0.108 0.000 0.750 475 E HN 0.323 nan 8.360 nan 0.000 0.458 476 E N 0.363 120.306 120.200 -0.429 0.000 2.107 476 E HA -0.111 4.240 4.350 0.002 0.000 0.191 476 E C 2.046 178.027 176.600 -1.032 0.000 0.982 476 E CA 0.885 56.785 56.400 -0.833 0.000 0.809 476 E CB -0.154 28.687 29.700 -1.430 0.000 0.756 476 E HN 0.232 nan 8.360 nan 0.000 0.459 477 A N 1.551 123.856 122.820 -0.860 0.000 1.933 477 A HA -0.056 4.265 4.320 0.002 0.000 0.218 477 A C 2.413 179.929 177.584 -0.113 0.000 1.175 477 A CA 1.870 53.641 52.037 -0.444 0.000 0.628 477 A CB -0.483 18.442 19.000 -0.124 0.000 0.814 477 A HN 0.255 nan 8.150 nan 0.000 0.444 478 A N -0.604 122.141 122.820 -0.124 0.000 1.930 478 A HA -0.127 4.194 4.320 0.002 0.000 0.217 478 A C 1.970 179.540 177.584 -0.023 0.000 1.175 478 A CA 1.608 53.619 52.037 -0.044 0.000 0.627 478 A CB -0.385 18.584 19.000 -0.052 0.000 0.815 478 A HN 0.440 nan 8.150 nan 0.000 0.443 479 E N -0.881 119.278 120.200 -0.070 0.000 2.110 479 E HA -0.181 4.170 4.350 0.002 0.000 0.193 479 E C 1.822 178.459 176.600 0.062 0.000 0.988 479 E CA 0.846 57.228 56.400 -0.031 0.000 0.804 479 E CB -0.390 29.273 29.700 -0.062 0.000 0.745 479 E HN 0.886 nan 8.360 nan 0.000 0.458 480 W N 2.346 123.631 121.300 -0.025 0.000 2.355 480 W HA -0.202 4.459 4.660 0.001 0.000 0.309 480 W C 1.141 177.778 176.519 0.197 0.000 1.206 480 W CA 1.587 59.041 57.345 0.181 0.000 1.284 480 W CB -0.259 29.349 29.460 0.247 0.000 1.145 480 W HN 0.014 nan 8.180 nan 0.000 0.502 481 D N -0.027 120.545 120.400 0.287 0.000 2.123 481 D HA -0.226 4.415 4.640 0.002 0.000 0.196 481 D C 2.221 178.527 176.300 0.009 0.000 0.992 481 D CA 1.756 55.852 54.000 0.161 0.000 0.833 481 D CB -0.575 40.301 40.800 0.126 0.000 0.954 481 D HN 0.217 nan 8.370 nan 0.000 0.455 482 R N 0.275 120.765 120.500 -0.017 0.000 2.091 482 R HA -0.079 4.262 4.340 0.002 0.000 0.238 482 R C 2.213 178.431 176.300 -0.136 0.000 1.136 482 R CA 0.901 56.963 56.100 -0.063 0.000 0.959 482 R CB -0.200 30.068 30.300 -0.055 0.000 0.856 482 R HN 0.201 nan 8.270 nan 0.000 0.437 483 L N -0.865 120.230 121.223 -0.214 0.000 2.492 483 L HA 0.009 4.350 4.340 0.002 0.000 0.223 483 L C 0.182 176.618 176.870 -0.723 0.000 1.132 483 L CA 0.534 55.117 54.840 -0.430 0.000 0.850 483 L CB 0.094 41.860 42.059 -0.489 0.000 0.966 483 L HN 0.210 nan 8.230 nan 0.000 0.454 484 H N -0.467 118.376 119.070 -0.380 0.000 2.380 484 H HA 0.234 4.791 4.556 0.002 0.000 0.231 484 H C -2.357 172.837 175.328 -0.222 0.000 1.415 484 H CA -1.866 53.960 56.048 -0.370 0.000 1.433 484 H CB 0.140 29.530 29.762 -0.619 0.000 1.544 484 H HN -0.054 nan 8.280 nan 0.000 0.503 485 P HA -0.022 nan 4.420 nan 0.000 0.268 485 P C 0.189 177.354 177.300 -0.224 0.000 1.205 485 P CA -0.165 62.862 63.100 -0.122 0.000 0.771 485 P CB 1.456 33.096 31.700 -0.101 0.000 0.858 486 V N 4.294 124.095 119.914 -0.190 0.000 2.637 486 V HA 0.034 4.155 4.120 0.002 0.000 0.296 486 V C 0.759 176.684 176.094 -0.281 0.000 1.046 486 V CA -0.145 61.990 62.300 -0.275 0.000 1.066 486 V CB -0.913 30.854 31.823 -0.094 0.000 0.968 486 V HN 0.565 nan 8.190 nan 0.000 0.483 487 H N 2.161 121.256 119.070 0.041 0.000 2.629 487 H HA 0.609 5.166 4.556 0.002 0.000 0.357 487 H C 0.462 175.809 175.328 0.032 0.000 1.121 487 H CA 0.040 56.107 56.048 0.032 0.000 1.406 487 H CB 0.463 30.246 29.762 0.035 0.000 1.456 487 H HN 0.876 nan 8.280 nan 0.000 0.579 488 A N 2.107 125.001 122.820 0.125 0.000 2.351 488 A HA 0.578 4.899 4.320 0.002 0.000 0.257 488 A C 0.920 178.554 177.584 0.082 0.000 1.087 488 A CA 0.375 52.459 52.037 0.078 0.000 0.798 488 A CB -0.406 18.626 19.000 0.053 0.000 1.033 488 A HN 1.225 nan 8.150 nan 0.000 0.488 489 G N 1.045 109.882 108.800 0.062 0.000 2.515 489 G HA2 0.228 4.189 3.960 0.002 0.000 0.686 489 G HA3 0.228 4.189 3.960 0.002 0.000 0.686 489 G C -2.813 172.119 174.900 0.054 0.000 1.274 489 G CA -0.419 44.712 45.100 0.053 0.000 0.874 489 G HN 0.992 nan 8.290 nan 0.000 0.631 490 P HA 0.525 nan 4.420 nan 0.000 0.278 490 P C 0.074 177.400 177.300 0.043 0.000 1.238 490 P CA -0.585 62.538 63.100 0.038 0.000 0.794 490 P CB 0.732 32.448 31.700 0.027 0.000 0.955 491 I N 1.560 122.156 120.570 0.044 0.000 2.598 491 I HA 0.087 4.258 4.170 0.002 0.000 0.284 491 I C 1.207 177.341 176.117 0.028 0.000 1.140 491 I CA -0.545 60.783 61.300 0.046 0.000 1.420 491 I CB -0.291 37.736 38.000 0.046 0.000 1.387 491 I HN 0.456 nan 8.210 nan 0.000 0.553 492 A N 9.271 132.108 122.820 0.028 0.000 2.351 492 A HA 0.502 4.824 4.320 0.002 0.000 0.257 492 A C -2.139 175.450 177.584 0.008 0.000 1.087 492 A CA -1.136 50.912 52.037 0.017 0.000 0.798 492 A CB -0.495 18.517 19.000 0.019 0.000 1.033 492 A HN 0.523 nan 8.150 nan 0.000 0.488 493 P HA 0.196 nan 4.420 nan 0.000 0.262 493 P C 0.930 178.226 177.300 -0.006 0.000 1.182 493 P CA 2.134 65.232 63.100 -0.003 0.000 0.761 493 P CB 0.436 32.136 31.700 -0.000 0.000 0.795 494 G N 1.084 109.873 108.800 -0.018 0.000 2.203 494 G HA2 -0.241 3.720 3.960 0.002 0.000 0.263 494 G HA3 -0.241 3.720 3.960 0.002 0.000 0.263 494 G C 0.081 174.959 174.900 -0.037 0.000 1.012 494 G CA -0.146 44.939 45.100 -0.025 0.000 0.749 494 G HN 0.555 nan 8.290 nan 0.000 0.512 495 Q N -1.152 118.625 119.800 -0.039 0.000 2.458 495 Q HA 0.758 5.099 4.340 0.002 0.000 0.282 495 Q C 0.258 176.223 176.000 -0.059 0.000 1.106 495 Q CA -0.642 55.131 55.803 -0.051 0.000 0.814 495 Q CB 1.565 30.305 28.738 0.004 0.000 1.425 495 Q HN 0.441 nan 8.270 nan 0.000 0.437 496 M N 1.070 120.636 119.600 -0.057 0.000 2.644 496 M HA 0.499 4.980 4.480 0.002 0.000 0.316 496 M C 0.203 176.593 176.300 0.150 0.000 1.200 496 M CA -0.880 54.412 55.300 -0.013 0.000 0.944 496 M CB 1.603 34.106 32.600 -0.161 0.000 1.691 496 M HN 0.413 nan 8.290 nan 0.000 0.471 497 R N 1.151 121.763 120.500 0.186 0.000 2.756 497 R HA 0.062 4.403 4.340 0.002 0.000 0.264 497 R C -0.542 175.991 176.300 0.388 0.000 1.026 497 R CA -0.170 56.079 56.100 0.249 0.000 1.121 497 R CB -0.171 30.261 30.300 0.221 0.000 0.999 497 R HN 0.778 nan 8.270 nan 0.000 0.449 498 E N 3.293 123.650 120.200 0.262 0.000 2.338 498 E HA 0.233 4.584 4.350 0.002 0.000 0.272 498 E C -2.059 174.567 176.600 0.044 0.000 1.029 498 E CA -2.140 54.367 56.400 0.177 0.000 0.872 498 E CB 0.571 30.378 29.700 0.178 0.000 1.015 498 E HN 0.414 nan 8.360 nan 0.000 0.417 499 P HA 0.027 nan 4.420 nan 0.000 0.268 499 P C -0.751 176.457 177.300 -0.153 0.000 1.204 499 P CA -0.179 62.565 63.100 -0.593 0.000 0.768 499 P CB 0.623 31.498 31.700 -1.375 0.000 0.842 500 R N 1.822 122.267 120.500 -0.091 0.000 2.553 500 R HA 0.336 4.677 4.340 0.002 0.000 0.263 500 R C 2.039 178.297 176.300 -0.071 0.000 1.066 500 R CA -0.417 55.716 56.100 0.055 0.000 1.135 500 R CB -0.801 29.537 30.300 0.063 0.000 1.148 500 R HN 0.591 nan 8.270 nan 0.000 0.558 501 G N 0.157 109.023 108.800 0.111 0.000 2.469 501 G HA2 -0.312 3.649 3.960 0.002 0.000 0.219 501 G HA3 -0.312 3.649 3.960 0.002 0.000 0.219 501 G C 1.263 176.177 174.900 0.023 0.000 1.150 501 G CA 1.379 46.536 45.100 0.096 0.000 0.763 501 G HN 0.617 nan 8.290 nan 0.000 0.561 502 S N 0.525 116.224 115.700 -0.001 0.000 2.447 502 S HA -0.071 4.400 4.470 0.002 0.000 0.233 502 S C 1.718 176.267 174.600 -0.085 0.000 1.006 502 S CA 1.518 59.699 58.200 -0.032 0.000 0.957 502 S CB -0.145 63.054 63.200 -0.003 0.000 0.773 502 S HN 0.333 nan 8.310 nan 0.000 0.507 503 D N 1.938 122.276 120.400 -0.103 0.000 2.117 503 D HA 0.050 4.691 4.640 0.002 0.000 0.198 503 D C 1.917 178.076 176.300 -0.235 0.000 0.982 503 D CA 1.068 55.008 54.000 -0.100 0.000 0.828 503 D CB -0.341 40.392 40.800 -0.113 0.000 0.967 503 D HN 0.445 nan 8.370 nan 0.000 0.464 504 I N 1.328 121.644 120.570 -0.423 0.000 2.286 504 I HA -0.207 3.964 4.170 0.002 0.000 0.248 504 I C 2.225 177.919 176.117 -0.705 0.000 1.115 504 I CA 0.955 61.897 61.300 -0.596 0.000 1.392 504 I CB -0.125 37.341 38.000 -0.889 0.000 1.065 504 I HN -0.100 nan 8.210 nan 0.000 0.418 505 A N 0.075 122.498 122.820 -0.662 0.000 2.235 505 A HA 0.263 4.584 4.320 0.002 0.000 0.208 505 A C 1.915 179.072 177.584 -0.712 0.000 1.172 505 A CA 0.867 52.213 52.037 -1.153 0.000 0.786 505 A CB -0.744 17.986 19.000 -0.449 0.000 0.804 505 A HN 0.604 nan 8.150 nan 0.000 0.479 506 G N -1.974 106.602 108.800 -0.374 0.000 2.225 506 G HA2 -0.333 3.628 3.960 0.002 0.000 0.254 506 G HA3 -0.333 3.628 3.960 0.002 0.000 0.254 506 G C 1.071 175.929 174.900 -0.070 0.000 0.988 506 G CA 1.049 46.056 45.100 -0.154 0.000 0.625 506 G HN 0.562 nan 8.290 nan 0.000 0.527 507 T N 0.458 114.969 114.554 -0.073 0.000 2.857 507 T HA 0.094 4.445 4.350 0.002 0.000 0.266 507 T C 2.231 176.927 174.700 -0.006 0.000 1.048 507 T CA 2.367 64.453 62.100 -0.023 0.000 1.139 507 T CB -0.225 68.634 68.868 -0.015 0.000 0.874 507 T HN 1.138 nan 8.240 nan 0.000 0.455 508 T N -0.121 114.432 114.554 -0.002 0.000 3.182 508 T HA 0.373 4.724 4.350 0.002 0.000 0.277 508 T C 0.366 175.092 174.700 0.044 0.000 1.013 508 T CA -0.499 61.613 62.100 0.020 0.000 0.900 508 T CB -0.051 68.833 68.868 0.026 0.000 1.098 508 T HN 0.326 nan 8.240 nan 0.000 0.543 509 S N 1.079 116.805 115.700 0.043 0.000 2.542 509 S HA 0.684 5.155 4.470 0.002 0.000 0.293 509 S C -0.047 174.557 174.600 0.006 0.000 1.089 509 S CA -0.648 57.597 58.200 0.074 0.000 0.961 509 S CB 1.657 64.990 63.200 0.222 0.000 1.062 509 S HN 0.465 nan 8.310 nan 0.000 0.483 510 T N 0.425 114.953 114.554 -0.045 0.000 2.882 510 T HA 0.384 4.735 4.350 0.002 0.000 0.287 510 T C 1.193 175.830 174.700 -0.105 0.000 1.014 510 T CA -0.724 61.330 62.100 -0.077 0.000 1.049 510 T CB 0.681 69.490 68.868 -0.097 0.000 1.001 510 T HN 0.609 nan 8.240 nan 0.000 0.525 511 L N 1.101 122.253 121.223 -0.120 0.000 2.051 511 L HA -0.151 4.190 4.340 0.002 0.000 0.214 511 L C 2.620 179.375 176.870 -0.191 0.000 1.076 511 L CA 2.004 56.737 54.840 -0.177 0.000 0.758 511 L CB -0.970 40.945 42.059 -0.240 0.000 0.890 511 L HN 0.767 nan 8.230 nan 0.000 0.433 512 Q N -0.429 119.264 119.800 -0.179 0.000 2.123 512 Q HA -0.155 4.186 4.340 0.002 0.000 0.199 512 Q C 2.141 177.982 176.000 -0.265 0.000 0.966 512 Q CA 1.761 57.453 55.803 -0.185 0.000 0.845 512 Q CB -0.196 28.453 28.738 -0.149 0.000 0.907 512 Q HN 0.606 nan 8.270 nan 0.000 0.439 513 E N 0.287 120.280 120.200 -0.346 0.000 2.077 513 E HA -0.236 4.115 4.350 0.002 0.000 0.193 513 E C 2.063 178.255 176.600 -0.680 0.000 0.989 513 E CA 1.100 57.096 56.400 -0.673 0.000 0.800 513 E CB -0.061 29.168 29.700 -0.786 0.000 0.746 513 E HN 0.393 nan 8.360 nan 0.000 0.452 514 Q N 0.478 120.130 119.800 -0.247 0.000 2.045 514 Q HA -0.199 4.142 4.340 0.002 0.000 0.206 514 Q C 2.284 178.291 176.000 0.011 0.000 0.991 514 Q CA 1.489 57.322 55.803 0.050 0.000 0.851 514 Q CB -0.203 28.552 28.738 0.028 0.000 0.911 514 Q HN 0.331 nan 8.270 nan 0.000 0.418 515 I N 0.140 120.661 120.570 -0.083 0.000 2.226 515 I HA -0.235 3.936 4.170 0.002 0.000 0.245 515 I C 2.301 178.386 176.117 -0.052 0.000 1.100 515 I CA 1.126 62.398 61.300 -0.047 0.000 1.374 515 I CB -0.621 37.342 38.000 -0.062 0.000 1.057 515 I HN 0.335 nan 8.210 nan 0.000 0.413 516 G N 0.321 109.020 108.800 -0.167 0.000 2.440 516 G HA2 -0.240 3.721 3.960 0.002 0.000 0.218 516 G HA3 -0.240 3.721 3.960 0.002 0.000 0.218 516 G C 1.353 176.199 174.900 -0.090 0.000 1.154 516 G CA 0.372 45.352 45.100 -0.200 0.000 0.767 516 G HN 0.318 nan 8.290 nan 0.000 0.552 517 W N 0.488 121.771 121.300 -0.029 0.000 2.381 517 W HA 0.127 4.788 4.660 0.002 0.000 0.301 517 W C 2.740 179.283 176.519 0.040 0.000 1.205 517 W CA 0.665 58.009 57.345 -0.001 0.000 1.285 517 W CB -0.754 28.683 29.460 -0.038 0.000 1.133 517 W HN 0.235 nan 8.180 nan 0.000 0.521 518 M N -0.270 119.468 119.600 0.230 0.000 2.175 518 M HA -0.114 4.367 4.480 0.002 0.000 0.264 518 M C 1.632 178.000 176.300 0.113 0.000 1.063 518 M CA 2.198 57.581 55.300 0.138 0.000 1.119 518 M CB -0.625 32.029 32.600 0.089 0.000 1.377 518 M HN -0.126 nan 8.290 nan 0.000 0.415 519 T N -3.832 110.789 114.554 0.112 0.000 3.134 519 T HA 0.113 4.464 4.350 0.002 0.000 0.260 519 T C 0.083 174.861 174.700 0.130 0.000 1.027 519 T CA -0.398 61.755 62.100 0.088 0.000 0.913 519 T CB -0.437 68.465 68.868 0.056 0.000 1.046 519 T HN 0.200 nan 8.240 nan 0.000 0.553 520 H N 2.172 121.273 119.070 0.052 0.000 2.505 520 H HA 0.626 5.183 4.556 0.002 0.000 0.355 520 H C -0.579 174.781 175.328 0.052 0.000 1.179 520 H CA -0.776 55.304 56.048 0.055 0.000 1.343 520 H CB 0.986 30.804 29.762 0.093 0.000 1.501 520 H HN 0.152 nan 8.280 nan 0.000 0.569 521 N N 4.033 122.462 118.700 -0.452 0.000 2.531 521 N HA 0.276 5.017 4.740 0.002 0.000 0.268 521 N C -2.870 172.305 175.510 -0.557 0.000 1.023 521 N CA -1.706 51.139 53.050 -0.340 0.000 0.896 521 N CB 0.978 39.373 38.487 -0.154 0.000 1.233 521 N HN 0.442 nan 8.380 nan 0.000 0.512 522 P HA 0.450 nan 4.420 nan 0.000 0.278 522 P C -2.878 174.376 177.300 -0.078 0.000 1.238 522 P CA -1.278 61.729 63.100 -0.155 0.000 0.794 522 P CB 0.590 32.258 31.700 -0.053 0.000 0.955 523 P HA 0.303 nan 4.420 nan 0.000 0.279 523 P C -0.768 176.618 177.300 0.144 0.000 1.252 523 P CA -0.388 62.787 63.100 0.125 0.000 0.811 523 P CB 0.612 32.364 31.700 0.087 0.000 1.035 524 I N 3.078 123.760 120.570 0.186 0.000 2.330 524 I HA 0.266 4.437 4.170 0.002 0.000 0.286 524 I C -2.004 174.135 176.117 0.036 0.000 1.025 524 I CA -2.362 58.991 61.300 0.089 0.000 1.197 524 I CB 1.023 39.018 38.000 -0.009 0.000 1.358 524 I HN 0.127 nan 8.210 nan 0.000 0.467 525 P HA 0.043 nan 4.420 nan 0.000 0.237 525 P C 1.137 178.365 177.300 -0.120 0.000 1.788 525 P CA -0.153 62.931 63.100 -0.027 0.000 1.061 525 P CB 0.346 32.037 31.700 -0.014 0.000 1.967 526 V N 0.668 120.500 119.914 -0.137 0.000 2.490 526 V HA -0.089 4.032 4.120 0.002 0.000 0.250 526 V C 2.212 178.178 176.094 -0.214 0.000 1.061 526 V CA 2.154 64.290 62.300 -0.274 0.000 1.064 526 V CB -1.922 29.744 31.823 -0.261 0.000 0.670 526 V HN 0.292 nan 8.190 nan 0.000 0.461 527 G N -0.165 108.577 108.800 -0.096 0.000 2.394 527 G HA2 -0.130 3.831 3.960 0.002 0.000 0.215 527 G HA3 -0.130 3.831 3.960 0.002 0.000 0.215 527 G C 1.497 176.338 174.900 -0.099 0.000 1.165 527 G CA 0.705 45.770 45.100 -0.057 0.000 0.784 527 G HN 0.523 nan 8.290 nan 0.000 0.535 528 E N 0.489 120.624 120.200 -0.108 0.000 2.106 528 E HA -0.025 4.326 4.350 0.002 0.000 0.192 528 E C 2.557 179.052 176.600 -0.174 0.000 0.984 528 E CA 0.410 56.745 56.400 -0.108 0.000 0.806 528 E CB -0.118 29.542 29.700 -0.067 0.000 0.750 528 E HN 0.517 nan 8.360 nan 0.000 0.458 529 I N 0.228 120.629 120.570 -0.281 0.000 2.233 529 I HA -0.269 3.902 4.170 0.002 0.000 0.243 529 I C 2.460 178.094 176.117 -0.806 0.000 1.093 529 I CA 0.890 61.905 61.300 -0.475 0.000 1.380 529 I CB -0.334 37.293 38.000 -0.622 0.000 1.067 529 I HN 0.021 nan 8.210 nan 0.000 0.413 530 Y N 2.099 121.869 120.300 -0.884 0.000 2.165 530 Y HA -0.306 4.245 4.550 0.002 0.000 0.286 530 Y C 2.556 178.270 175.900 -0.311 0.000 1.155 530 Y CA 1.581 59.238 58.100 -0.739 0.000 1.164 530 Y CB -0.485 37.704 38.460 -0.453 0.000 0.978 530 Y HN 0.045 nan 8.280 nan 0.000 0.513 531 K N 0.075 120.351 120.400 -0.207 0.000 2.063 531 K HA -0.236 4.085 4.320 0.002 0.000 0.208 531 K C 2.289 178.876 176.600 -0.022 0.000 1.048 531 K CA 1.722 57.959 56.287 -0.084 0.000 0.928 531 K CB -0.157 32.316 32.500 -0.045 0.000 0.713 531 K HN 0.300 nan 8.250 nan 0.000 0.442 532 R N -0.524 119.946 120.500 -0.049 0.000 2.091 532 R HA -0.165 4.176 4.340 0.002 0.000 0.238 532 R C 2.179 178.597 176.300 0.196 0.000 1.136 532 R CA 1.841 57.978 56.100 0.062 0.000 0.959 532 R CB -0.283 30.064 30.300 0.078 0.000 0.856 532 R HN 0.372 nan 8.270 nan 0.000 0.437 533 W N 0.751 122.066 121.300 0.026 0.000 2.381 533 W HA -0.028 4.633 4.660 0.001 0.000 0.301 533 W C 1.994 178.484 176.519 -0.048 0.000 1.205 533 W CA 0.263 57.625 57.345 0.029 0.000 1.285 533 W CB -0.897 28.626 29.460 0.106 0.000 1.133 533 W HN 0.057 nan 8.180 nan 0.000 0.521 534 I N -0.114 120.489 120.570 0.055 0.000 2.226 534 I HA -0.297 3.874 4.170 0.002 0.000 0.245 534 I C 2.236 178.253 176.117 -0.166 0.000 1.100 534 I CA 1.376 62.579 61.300 -0.162 0.000 1.374 534 I CB -0.661 37.087 38.000 -0.421 0.000 1.057 534 I HN -0.188 nan 8.210 nan 0.000 0.413 535 I N 0.378 120.900 120.570 -0.080 0.000 2.361 535 I HA -0.279 3.892 4.170 0.002 0.000 0.251 535 I C 2.417 178.543 176.117 0.015 0.000 1.133 535 I CA 1.261 62.544 61.300 -0.029 0.000 1.413 535 I CB -0.172 37.866 38.000 0.063 0.000 1.073 535 I HN 0.209 nan 8.210 nan 0.000 0.424 536 L N 0.156 121.412 121.223 0.056 0.000 2.083 536 L HA -0.145 4.196 4.340 0.002 0.000 0.209 536 L C 2.607 179.490 176.870 0.022 0.000 1.083 536 L CA 1.541 56.414 54.840 0.055 0.000 0.752 536 L CB -0.943 41.166 42.059 0.083 0.000 0.899 536 L HN 0.324 nan 8.230 nan 0.000 0.433 537 G N -0.215 108.589 108.800 0.007 0.000 2.402 537 G HA2 -0.198 3.763 3.960 0.002 0.000 0.216 537 G HA3 -0.198 3.763 3.960 0.002 0.000 0.216 537 G C 1.606 176.481 174.900 -0.042 0.000 1.162 537 G CA 0.380 45.468 45.100 -0.020 0.000 0.777 537 G HN 0.221 nan 8.290 nan 0.000 0.539 538 L N 0.463 121.658 121.223 -0.048 0.000 2.079 538 L HA -0.123 4.218 4.340 0.002 0.000 0.210 538 L C 2.755 179.644 176.870 0.031 0.000 1.081 538 L CA 0.920 55.756 54.840 -0.005 0.000 0.752 538 L CB -0.436 41.623 42.059 -0.000 0.000 0.896 538 L HN 0.206 nan 8.230 nan 0.000 0.433 539 N N 0.114 118.830 118.700 0.028 0.000 2.120 539 N HA -0.220 4.521 4.740 0.002 0.000 0.188 539 N C 1.870 177.394 175.510 0.024 0.000 1.024 539 N CA 1.175 54.248 53.050 0.039 0.000 0.852 539 N CB -0.070 38.439 38.487 0.038 0.000 1.003 539 N HN 0.337 nan 8.380 nan 0.000 0.424 540 K N 1.227 121.629 120.400 0.003 0.000 2.057 540 K HA -0.058 4.263 4.320 0.002 0.000 0.207 540 K C 2.075 178.664 176.600 -0.018 0.000 1.049 540 K CA 0.770 57.049 56.287 -0.013 0.000 0.931 540 K CB -0.040 32.446 32.500 -0.024 0.000 0.714 540 K HN 0.111 nan 8.250 nan 0.000 0.440 541 I N 0.651 121.200 120.570 -0.035 0.000 2.252 541 I HA -0.246 3.925 4.170 0.002 0.000 0.245 541 I C 2.246 178.436 176.117 0.121 0.000 1.102 541 I CA 0.736 62.017 61.300 -0.032 0.000 1.385 541 I CB -0.136 37.651 38.000 -0.356 0.000 1.064 541 I HN -0.069 nan 8.210 nan 0.000 0.414 542 V N 0.684 120.664 119.914 0.110 0.000 2.343 542 V HA -0.266 3.855 4.120 0.002 0.000 0.247 542 V C 2.598 178.759 176.094 0.112 0.000 1.051 542 V CA 1.724 64.124 62.300 0.166 0.000 1.036 542 V CB -0.799 31.116 31.823 0.152 0.000 0.654 542 V HN 0.385 nan 8.190 nan 0.000 0.451 543 R N -0.684 119.850 120.500 0.056 0.000 2.127 543 R HA -0.219 4.122 4.340 0.002 0.000 0.238 543 R C 2.231 178.518 176.300 -0.023 0.000 1.134 543 R CA 2.062 58.173 56.100 0.018 0.000 0.975 543 R CB -0.217 30.083 30.300 0.001 0.000 0.865 543 R HN 0.482 nan 8.270 nan 0.000 0.447 544 M N -0.891 118.669 119.600 -0.066 0.000 2.098 544 M HA -0.123 4.358 4.480 0.002 0.000 0.262 544 M C 1.179 177.309 176.300 -0.283 0.000 1.072 544 M CA 1.794 56.947 55.300 -0.245 0.000 1.133 544 M CB -0.273 32.059 32.600 -0.447 0.000 1.344 544 M HN 0.093 nan 8.290 nan 0.000 0.414 545 Y N -0.094 120.217 120.300 0.017 0.000 2.490 545 Y HA 0.209 4.760 4.550 0.002 0.000 0.285 545 Y C 1.148 177.081 175.900 0.055 0.000 1.117 545 Y CA 0.442 58.573 58.100 0.051 0.000 1.262 545 Y CB -0.024 38.498 38.460 0.103 0.000 1.043 545 Y HN 0.352 nan 8.280 nan 0.000 0.553 546 S N 0.000 115.798 115.700 0.163 0.000 2.498 546 S HA 0.000 4.471 4.470 0.002 0.000 0.327 546 S CA 0.000 58.266 58.200 0.110 0.000 1.107 546 S CB 0.000 63.274 63.200 0.123 0.000 0.593 546 S HN 0.000 nan 8.310 nan 0.000 0.517