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 1a9n_1_A DATA FIRST_RESID 2 DATA SEQUENCE VKLTAELIEQ AAQYTNAVRD RELDLRGYKI PVIENLGATL DQFDAIDFSD DATA SEQUENCE NEIRKLDGFP LLRRLKTLLV NNNRICRIGE GLDQALPDLT ELILTNNSLV DATA SEQUENCE ELGDLDPLAS LKSLTYLCIL RNPVTNKKHY RLYVIYKVPQ VRVLDFQKVK DATA SEQUENCE LKERQEAEKM FK 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.106 176.094 0.020 0.000 1.182 2 V CA 0.000 62.321 62.300 0.035 0.000 1.235 2 V CB 0.000 31.869 31.823 0.076 0.000 1.184 3 K N 3.262 123.662 120.400 -0.001 0.000 2.355 3 K HA 0.382 4.704 4.320 0.002 0.000 0.270 3 K C -0.230 176.351 176.600 -0.032 0.000 1.003 3 K CA -0.588 55.691 56.287 -0.014 0.000 0.957 3 K CB 1.071 33.561 32.500 -0.017 0.000 0.939 3 K HN 0.588 nan 8.250 nan 0.000 0.482 4 L N 3.766 124.969 121.223 -0.033 0.000 2.342 4 L HA 0.216 4.557 4.340 0.002 0.000 0.285 4 L C -0.423 176.415 176.870 -0.054 0.000 1.095 4 L CA 0.826 55.637 54.840 -0.049 0.000 0.843 4 L CB 0.547 42.604 42.059 -0.004 0.000 1.201 4 L HN 0.572 nan 8.230 nan 0.000 0.445 5 T N 3.039 117.548 114.554 -0.075 0.000 2.940 5 T HA 0.662 5.014 4.350 0.002 0.000 0.288 5 T C 1.135 175.798 174.700 -0.061 0.000 1.045 5 T CA 0.071 62.136 62.100 -0.057 0.000 1.018 5 T CB 1.758 70.595 68.868 -0.052 0.000 1.151 5 T HN 0.714 nan 8.240 nan 0.000 0.529 6 A N 1.083 123.879 122.820 -0.040 0.000 1.877 6 A HA -0.048 4.274 4.320 0.002 0.000 0.216 6 A C 1.893 179.452 177.584 -0.042 0.000 1.186 6 A CA 2.039 54.057 52.037 -0.032 0.000 0.620 6 A CB -0.793 18.197 19.000 -0.016 0.000 0.822 6 A HN 0.870 nan 8.150 nan 0.000 0.443 7 E N -0.398 119.777 120.200 -0.041 0.000 2.118 7 E HA -0.180 4.171 4.350 0.002 0.000 0.195 7 E C 1.844 178.404 176.600 -0.068 0.000 0.992 7 E CA 1.120 57.495 56.400 -0.041 0.000 0.804 7 E CB -0.370 29.311 29.700 -0.031 0.000 0.741 7 E HN 0.489 nan 8.360 nan 0.000 0.458 8 L N 0.653 121.812 121.223 -0.105 0.000 2.017 8 L HA -0.092 4.249 4.340 0.002 0.000 0.208 8 L C 1.952 178.696 176.870 -0.211 0.000 1.073 8 L CA 1.626 56.351 54.840 -0.191 0.000 0.745 8 L CB -0.580 41.323 42.059 -0.260 0.000 0.894 8 L HN 0.167 nan 8.230 nan 0.000 0.432 9 I N -0.450 120.020 120.570 -0.167 0.000 2.286 9 I HA -0.288 3.884 4.170 0.002 0.000 0.248 9 I C 2.220 178.281 176.117 -0.093 0.000 1.115 9 I CA 1.282 62.491 61.300 -0.151 0.000 1.392 9 I CB -0.251 37.689 38.000 -0.100 0.000 1.065 9 I HN 0.370 nan 8.210 nan 0.000 0.418 10 E N 0.367 120.534 120.200 -0.055 0.000 2.347 10 E HA -0.238 4.114 4.350 0.002 0.000 0.196 10 E C 1.624 178.214 176.600 -0.017 0.000 1.008 10 E CA 0.862 57.251 56.400 -0.019 0.000 0.852 10 E CB 0.086 29.780 29.700 -0.010 0.000 0.783 10 E HN 0.595 nan 8.360 nan 0.000 0.505 11 Q N -0.438 119.343 119.800 -0.033 0.000 2.247 11 Q HA 0.304 4.646 4.340 0.002 0.000 0.211 11 Q C 0.146 176.146 176.000 0.001 0.000 0.861 11 Q CA -0.005 55.794 55.803 -0.006 0.000 0.949 11 Q CB 0.521 29.261 28.738 0.003 0.000 1.115 11 Q HN 0.032 nan 8.270 nan 0.000 0.507 12 A N 1.284 124.079 122.820 -0.041 0.000 2.440 12 A HA 0.656 4.978 4.320 0.002 0.000 0.251 12 A C 0.397 177.956 177.584 -0.041 0.000 1.089 12 A CA -0.125 51.889 52.037 -0.039 0.000 0.779 12 A CB -0.033 18.879 19.000 -0.148 0.000 1.022 12 A HN 0.567 nan 8.150 nan 0.000 0.492 13 A N 2.106 124.929 122.820 0.005 0.000 2.584 13 A HA 0.349 4.670 4.320 0.002 0.000 0.239 13 A C 0.381 177.853 177.584 -0.186 0.000 1.043 13 A CA 0.652 52.698 52.037 0.016 0.000 0.756 13 A CB -0.159 18.934 19.000 0.155 0.000 0.963 13 A HN 0.901 nan 8.150 nan 0.000 0.511 14 Q N 1.232 120.956 119.800 -0.128 0.000 2.321 14 Q HA 0.649 4.990 4.340 0.002 0.000 0.270 14 Q C -1.591 174.382 176.000 -0.045 0.000 1.032 14 Q CA -0.651 55.051 55.803 -0.169 0.000 0.784 14 Q CB 1.408 30.184 28.738 0.063 0.000 1.264 14 Q HN 0.895 nan 8.270 nan 0.000 0.448 15 Y N -1.526 118.835 120.300 0.101 0.000 2.750 15 Y HA 0.515 5.066 4.550 0.002 0.000 0.335 15 Y C -1.214 174.733 175.900 0.077 0.000 1.252 15 Y CA -1.344 56.799 58.100 0.072 0.000 1.064 15 Y CB 0.811 39.295 38.460 0.040 0.000 1.321 15 Y HN 0.292 nan 8.280 nan 0.000 0.451 16 T N 3.265 118.015 114.554 0.325 0.000 2.744 16 T HA 0.347 4.698 4.350 0.002 0.000 0.291 16 T C -0.119 174.711 174.700 0.217 0.000 0.957 16 T CA -0.722 61.503 62.100 0.209 0.000 1.002 16 T CB -0.130 68.807 68.868 0.115 0.000 0.919 16 T HN 0.757 nan 8.240 nan 0.000 0.468 17 N N 2.266 121.097 118.700 0.219 0.000 2.364 17 N HA 0.372 5.113 4.740 0.002 0.000 0.264 17 N C 1.395 176.941 175.510 0.059 0.000 1.263 17 N CA -0.387 52.751 53.050 0.147 0.000 0.959 17 N CB 0.166 38.762 38.487 0.182 0.000 1.204 17 N HN 0.418 nan 8.380 nan 0.000 0.550 18 A N -0.892 121.941 122.820 0.022 0.000 2.125 18 A HA -0.033 4.288 4.320 0.002 0.000 0.219 18 A C 1.399 178.989 177.584 0.010 0.000 1.156 18 A CA 1.568 53.606 52.037 0.002 0.000 0.671 18 A CB -1.038 17.953 19.000 -0.015 0.000 0.794 18 A HN 0.827 nan 8.150 nan 0.000 0.459 19 V N -5.074 114.853 119.914 0.023 0.000 3.121 19 V HA 0.396 4.517 4.120 0.002 0.000 0.344 19 V C 0.521 176.630 176.094 0.025 0.000 1.390 19 V CA 0.002 62.312 62.300 0.016 0.000 1.177 19 V CB -1.192 30.635 31.823 0.005 0.000 1.163 19 V HN 0.510 nan 8.190 nan 0.000 0.484 20 R N -0.071 120.450 120.500 0.035 0.000 3.532 20 R HA -0.126 4.215 4.340 0.002 0.000 0.284 20 R C -0.702 175.628 176.300 0.049 0.000 1.140 20 R CA 1.129 57.252 56.100 0.039 0.000 0.768 20 R CB -1.877 28.439 30.300 0.026 0.000 1.252 20 R HN 0.653 nan 8.270 nan 0.000 0.454 21 D N 0.042 120.482 120.400 0.068 0.000 2.340 21 D HA 0.288 4.929 4.640 0.002 0.000 0.240 21 D C 0.009 176.372 176.300 0.106 0.000 1.001 21 D CA -0.722 53.323 54.000 0.074 0.000 0.888 21 D CB 0.944 41.787 40.800 0.072 0.000 1.310 21 D HN -0.100 nan 8.370 nan 0.000 0.474 22 R N 1.466 122.027 120.500 0.103 0.000 2.296 22 R HA 0.214 4.555 4.340 0.002 0.000 0.323 22 R C 0.081 176.522 176.300 0.235 0.000 1.067 22 R CA -0.046 56.144 56.100 0.150 0.000 0.946 22 R CB 0.334 30.679 30.300 0.075 0.000 0.991 22 R HN 0.520 nan 8.270 nan 0.000 0.448 23 E N 2.827 123.127 120.200 0.167 0.000 2.238 23 E HA 0.302 4.654 4.350 0.002 0.000 0.267 23 E C -1.318 175.056 176.600 -0.377 0.000 0.887 23 E CA -0.944 55.447 56.400 -0.014 0.000 0.769 23 E CB 1.416 31.131 29.700 0.026 0.000 1.187 23 E HN 0.222 nan 8.360 nan 0.000 0.416 24 L N 3.798 124.649 121.223 -0.621 0.000 2.296 24 L HA 0.393 4.734 4.340 0.002 0.000 0.286 24 L C -0.957 175.564 176.870 -0.582 0.000 1.023 24 L CA -0.370 53.937 54.840 -0.889 0.000 0.812 24 L CB 1.540 42.761 42.059 -1.396 0.000 1.223 24 L HN 0.500 nan 8.230 nan 0.000 0.421 25 D N 5.104 125.215 120.400 -0.482 0.000 2.411 25 D HA 0.204 4.845 4.640 0.002 0.000 0.225 25 D C -0.022 176.220 176.300 -0.096 0.000 1.156 25 D CA 0.207 54.082 54.000 -0.208 0.000 0.874 25 D CB 0.486 41.249 40.800 -0.060 0.000 1.034 25 D HN 0.651 nan 8.370 nan 0.000 0.502 26 L N 3.691 124.846 121.223 -0.113 0.000 3.110 26 L HA 0.280 4.621 4.340 0.002 0.000 0.266 26 L C 1.201 178.209 176.870 0.230 0.000 1.257 26 L CA -0.409 54.441 54.840 0.017 0.000 1.038 26 L CB 0.180 42.049 42.059 -0.317 0.000 1.395 26 L HN 0.087 nan 8.230 nan 0.000 0.566 27 R N 0.263 120.848 120.500 0.140 0.000 2.641 27 R HA 0.233 4.575 4.340 0.002 0.000 0.269 27 R C 1.078 177.337 176.300 -0.069 0.000 1.074 27 R CA 0.612 56.751 56.100 0.065 0.000 1.133 27 R CB 0.521 30.825 30.300 0.006 0.000 1.029 27 R HN 0.304 nan 8.270 nan 0.000 0.488 28 G N 1.590 110.358 108.800 -0.053 0.000 2.379 28 G HA2 -0.285 3.677 3.960 0.002 0.000 0.297 28 G HA3 -0.285 3.677 3.960 0.002 0.000 0.297 28 G C 0.088 174.873 174.900 -0.191 0.000 1.004 28 G CA 0.703 45.731 45.100 -0.120 0.000 0.921 28 G HN 0.698 nan 8.290 nan 0.000 0.511 29 Y N -0.806 119.508 120.300 0.025 0.000 2.457 29 Y HA 0.303 4.854 4.550 0.002 0.000 0.263 29 Y C 1.612 177.524 175.900 0.021 0.000 1.164 29 Y CA 0.367 58.478 58.100 0.018 0.000 1.274 29 Y CB 0.491 38.960 38.460 0.016 0.000 1.097 29 Y HN 0.390 nan 8.280 nan 0.000 0.523 30 K N 0.223 120.708 120.400 0.141 0.000 3.167 30 K HA -0.200 4.122 4.320 0.002 0.000 0.272 30 K C -0.661 175.995 176.600 0.092 0.000 1.137 30 K CA 0.276 56.617 56.287 0.090 0.000 0.800 30 K CB -2.037 30.500 32.500 0.062 0.000 1.253 30 K HN 0.270 nan 8.250 nan 0.000 0.497 31 I N 1.604 122.245 120.570 0.119 0.000 2.496 31 I HA 0.025 4.196 4.170 0.002 0.000 0.285 31 I C -0.688 175.449 176.117 0.034 0.000 1.080 31 I CA -1.577 59.770 61.300 0.080 0.000 1.404 31 I CB 0.656 38.724 38.000 0.113 0.000 1.403 31 I HN 0.014 nan 8.210 nan 0.000 0.539 32 P HA 0.083 nan 4.420 nan 0.000 0.223 32 P C 0.079 177.352 177.300 -0.046 0.000 1.148 32 P CA 0.571 63.662 63.100 -0.015 0.000 0.870 32 P CB 0.986 32.681 31.700 -0.009 0.000 0.859 33 V N 1.587 121.465 119.914 -0.060 0.000 2.588 33 V HA 0.313 4.435 4.120 0.002 0.000 0.304 33 V C 0.227 176.241 176.094 -0.133 0.000 1.042 33 V CA -0.860 61.384 62.300 -0.094 0.000 0.877 33 V CB 2.370 34.153 31.823 -0.067 0.000 0.996 33 V HN -0.124 nan 8.190 nan 0.000 0.425 34 I N 5.886 126.319 120.570 -0.228 0.000 2.436 34 I HA 0.356 4.527 4.170 0.002 0.000 0.289 34 I C 0.391 176.362 176.117 -0.242 0.000 1.083 34 I CA 0.558 61.664 61.300 -0.324 0.000 1.372 34 I CB 0.182 37.801 38.000 -0.634 0.000 1.408 34 I HN 0.851 nan 8.210 nan 0.000 0.516 35 E N 5.359 125.473 120.200 -0.144 0.000 2.437 35 E HA 0.370 4.722 4.350 0.002 0.000 0.280 35 E C -0.773 175.795 176.600 -0.053 0.000 1.044 35 E CA -1.019 55.320 56.400 -0.101 0.000 0.826 35 E CB 0.937 30.593 29.700 -0.074 0.000 1.358 35 E HN 0.405 nan 8.360 nan 0.000 0.459 36 N N 0.467 119.146 118.700 -0.034 0.000 2.740 36 N HA -0.174 4.567 4.740 0.002 0.000 0.248 36 N C 0.311 175.824 175.510 0.005 0.000 1.062 36 N CA 0.804 53.846 53.050 -0.013 0.000 0.704 36 N CB -1.280 37.196 38.487 -0.019 0.000 0.968 36 N HN 0.625 nan 8.380 nan 0.000 0.547 37 L N -0.878 120.359 121.223 0.023 0.000 2.492 37 L HA 0.026 4.368 4.340 0.002 0.000 0.223 37 L C 2.465 179.382 176.870 0.079 0.000 1.132 37 L CA 0.934 55.813 54.840 0.066 0.000 0.850 37 L CB -0.243 41.890 42.059 0.123 0.000 0.966 37 L HN 0.398 nan 8.230 nan 0.000 0.454 38 G N 0.531 109.366 108.800 0.058 0.000 2.513 38 G HA2 -0.362 3.599 3.960 0.002 0.000 0.219 38 G HA3 -0.362 3.599 3.960 0.002 0.000 0.219 38 G C 1.671 176.603 174.900 0.052 0.000 1.160 38 G CA 0.863 45.995 45.100 0.053 0.000 0.767 38 G HN 0.476 nan 8.290 nan 0.000 0.571 39 A N 0.486 123.332 122.820 0.042 0.000 2.234 39 A HA 0.037 4.358 4.320 0.002 0.000 0.216 39 A C 2.486 180.113 177.584 0.073 0.000 1.167 39 A CA 2.378 54.440 52.037 0.041 0.000 0.698 39 A CB -0.783 18.229 19.000 0.020 0.000 0.779 39 A HN 0.593 nan 8.150 nan 0.000 0.475 40 T N -3.548 111.076 114.554 0.116 0.000 3.067 40 T HA 0.219 4.570 4.350 0.002 0.000 0.261 40 T C 0.851 175.645 174.700 0.156 0.000 1.110 40 T CA 0.613 62.857 62.100 0.240 0.000 1.113 40 T CB -0.560 68.502 68.868 0.323 0.000 0.917 40 T HN 0.722 nan 8.240 nan 0.000 0.499 41 L N 0.927 122.200 121.223 0.083 0.000 4.040 41 L HA -0.223 4.119 4.340 0.002 0.000 0.410 41 L C 0.443 177.318 176.870 0.008 0.000 1.187 41 L CA 0.723 55.580 54.840 0.029 0.000 0.956 41 L CB -2.254 39.803 42.059 -0.004 0.000 2.022 41 L HN 0.462 nan 8.230 nan 0.000 0.897 42 D N -0.122 120.306 120.400 0.048 0.000 2.981 42 D HA -0.209 4.433 4.640 0.002 0.000 0.223 42 D C 1.011 177.281 176.300 -0.051 0.000 1.151 42 D CA 1.726 55.747 54.000 0.036 0.000 0.827 42 D CB -0.441 40.373 40.800 0.024 0.000 1.101 42 D HN 0.711 nan 8.370 nan 0.000 0.426 43 Q N -1.067 118.620 119.800 -0.188 0.000 2.320 43 Q HA 0.157 4.499 4.340 0.002 0.000 0.201 43 Q C -0.011 175.565 176.000 -0.707 0.000 0.910 43 Q CA 0.338 55.859 55.803 -0.470 0.000 0.946 43 Q CB 0.419 28.756 28.738 -0.668 0.000 1.062 43 Q HN 0.321 nan 8.270 nan 0.000 0.503 44 F N -0.348 119.595 119.950 -0.013 0.000 2.508 44 F HA 0.250 4.778 4.527 0.002 0.000 0.325 44 F C 0.897 176.694 175.800 -0.004 0.000 1.090 44 F CA -1.054 56.934 58.000 -0.020 0.000 0.945 44 F CB 1.409 40.385 39.000 -0.041 0.000 1.156 44 F HN -0.167 nan 8.300 nan 0.000 0.463 45 D N 1.285 121.789 120.400 0.174 0.000 2.271 45 D HA 0.195 4.836 4.640 0.002 0.000 0.206 45 D C 0.333 176.698 176.300 0.110 0.000 0.967 45 D CA 0.726 54.790 54.000 0.107 0.000 0.867 45 D CB 0.537 41.385 40.800 0.079 0.000 0.960 45 D HN 0.423 nan 8.370 nan 0.000 0.509 46 A N 0.479 123.375 122.820 0.127 0.000 2.449 46 A HA 0.692 5.013 4.320 0.002 0.000 0.302 46 A C -1.062 176.528 177.584 0.011 0.000 1.048 46 A CA -0.535 51.550 52.037 0.079 0.000 0.708 46 A CB 1.699 20.742 19.000 0.071 0.000 1.274 46 A HN 0.015 nan 8.150 nan 0.000 0.410 47 I N 1.603 122.166 120.570 -0.012 0.000 2.499 47 I HA 0.275 4.446 4.170 0.002 0.000 0.288 47 I C -1.371 174.674 176.117 -0.121 0.000 1.048 47 I CA -0.550 60.647 61.300 -0.172 0.000 1.062 47 I CB 2.273 40.124 38.000 -0.249 0.000 1.238 47 I HN 0.609 nan 8.210 nan 0.000 0.426 48 D N 5.947 126.223 120.400 -0.207 0.000 2.412 48 D HA 0.296 4.938 4.640 0.002 0.000 0.224 48 D C -0.310 175.923 176.300 -0.111 0.000 1.093 48 D CA -0.101 53.857 54.000 -0.070 0.000 0.850 48 D CB 0.729 41.522 40.800 -0.013 0.000 1.046 48 D HN 0.256 nan 8.370 nan 0.000 0.507 49 F N 1.147 121.128 119.950 0.052 0.000 2.668 49 F HA 0.194 4.722 4.527 0.002 0.000 0.301 49 F C 1.173 177.007 175.800 0.057 0.000 1.106 49 F CA -0.393 57.640 58.000 0.055 0.000 1.289 49 F CB 0.267 39.300 39.000 0.055 0.000 1.006 49 F HN 0.084 nan 8.300 nan 0.000 0.535 50 S N 0.737 116.555 115.700 0.197 0.000 2.563 50 S HA -0.018 4.453 4.470 0.002 0.000 0.284 50 S C 0.066 174.731 174.600 0.108 0.000 1.331 50 S CA -0.051 58.229 58.200 0.134 0.000 1.047 50 S CB 0.070 63.327 63.200 0.097 0.000 0.859 50 S HN 0.383 nan 8.310 nan 0.000 0.514 51 D N 1.649 122.098 120.400 0.081 0.000 2.812 51 D HA -0.140 4.501 4.640 0.002 0.000 0.237 51 D C -0.186 176.156 176.300 0.069 0.000 1.162 51 D CA 0.791 54.825 54.000 0.057 0.000 0.740 51 D CB -1.230 39.588 40.800 0.029 0.000 1.000 51 D HN 0.450 nan 8.370 nan 0.000 0.416 52 N N -0.102 118.648 118.700 0.083 0.000 3.283 52 N HA 0.333 5.074 4.740 0.002 0.000 0.338 52 N C 0.228 175.770 175.510 0.053 0.000 1.517 52 N CA -0.510 52.595 53.050 0.090 0.000 0.733 52 N CB 0.872 39.447 38.487 0.145 0.000 1.797 52 N HN 0.006 nan 8.380 nan 0.000 0.637 53 E N 0.373 120.596 120.200 0.039 0.000 2.789 53 E HA 0.353 4.704 4.350 0.002 0.000 0.208 53 E C -0.418 176.179 176.600 -0.005 0.000 0.988 53 E CA -0.164 56.245 56.400 0.016 0.000 1.092 53 E CB 0.355 30.065 29.700 0.016 0.000 1.066 53 E HN 0.397 nan 8.360 nan 0.000 0.465 54 I N 1.159 121.715 120.570 -0.023 0.000 2.710 54 I HA -0.055 4.116 4.170 0.002 0.000 0.286 54 I C 1.526 177.613 176.117 -0.049 0.000 1.181 54 I CA 0.555 61.816 61.300 -0.066 0.000 1.430 54 I CB 0.623 38.541 38.000 -0.136 0.000 1.367 54 I HN 0.090 nan 8.210 nan 0.000 0.577 55 R N 3.513 123.983 120.500 -0.050 0.000 2.146 55 R HA 0.180 4.521 4.340 0.002 0.000 0.206 55 R C 0.360 176.640 176.300 -0.034 0.000 1.049 55 R CA 0.450 56.529 56.100 -0.034 0.000 1.029 55 R CB 0.291 30.575 30.300 -0.027 0.000 0.949 55 R HN 0.460 nan 8.270 nan 0.000 0.471 56 K N 0.864 121.234 120.400 -0.051 0.000 2.443 56 K HA 0.214 4.536 4.320 0.002 0.000 0.252 56 K C -1.478 175.090 176.600 -0.052 0.000 0.933 56 K CA -0.747 55.518 56.287 -0.038 0.000 0.792 56 K CB 1.632 34.114 32.500 -0.030 0.000 1.185 56 K HN -0.148 nan 8.250 nan 0.000 0.425 57 L N 4.282 125.503 121.223 -0.004 0.000 2.401 57 L HA 0.272 4.614 4.340 0.002 0.000 0.283 57 L C -0.977 175.970 176.870 0.129 0.000 1.151 57 L CA 0.959 55.836 54.840 0.062 0.000 0.942 57 L CB -0.366 41.752 42.059 0.098 0.000 1.283 57 L HN 0.765 nan 8.230 nan 0.000 0.442 58 D N 1.620 122.052 120.400 0.054 0.000 2.713 58 D HA 0.581 5.222 4.640 0.002 0.000 0.306 58 D C 0.365 176.591 176.300 -0.124 0.000 1.299 58 D CA 0.334 54.377 54.000 0.072 0.000 0.823 58 D CB 1.291 42.094 40.800 0.006 0.000 1.353 58 D HN 0.406 nan 8.370 nan 0.000 0.447 59 G N -0.253 108.518 108.800 -0.049 0.000 2.136 59 G HA2 -0.204 3.757 3.960 0.002 0.000 0.242 59 G HA3 -0.204 3.757 3.960 0.002 0.000 0.242 59 G C -0.245 174.562 174.900 -0.155 0.000 0.989 59 G CA 0.236 45.260 45.100 -0.127 0.000 0.682 59 G HN 0.226 nan 8.290 nan 0.000 0.522 60 F N 1.475 121.427 119.950 0.003 0.000 2.385 60 F HA 0.585 5.114 4.527 0.003 0.000 0.336 60 F C -0.488 175.327 175.800 0.025 0.000 1.100 60 F CA -2.008 56.008 58.000 0.025 0.000 1.116 60 F CB 0.925 39.945 39.000 0.034 0.000 1.166 60 F HN -0.038 nan 8.300 nan 0.000 0.511 61 P HA 0.222 nan 4.420 nan 0.000 0.302 61 P C -1.112 176.269 177.300 0.135 0.000 1.307 61 P CA -0.567 62.614 63.100 0.136 0.000 0.754 61 P CB 0.744 32.507 31.700 0.104 0.000 1.298 62 L N 0.032 121.306 121.223 0.086 0.000 2.361 62 L HA 0.312 4.654 4.340 0.002 0.000 0.278 62 L C -0.868 176.042 176.870 0.068 0.000 1.113 62 L CA 0.384 55.261 54.840 0.063 0.000 0.849 62 L CB -0.788 41.295 42.059 0.040 0.000 1.155 62 L HN 0.128 nan 8.230 nan 0.000 0.452 63 L N 6.874 128.135 121.223 0.062 0.000 2.442 63 L HA 0.466 4.808 4.340 0.002 0.000 0.261 63 L C 0.990 177.880 176.870 0.033 0.000 1.000 63 L CA -0.391 54.489 54.840 0.067 0.000 0.882 63 L CB 1.262 43.386 42.059 0.109 0.000 1.207 63 L HN 0.715 nan 8.230 nan 0.000 0.443 64 R N 0.801 121.316 120.500 0.024 0.000 2.148 64 R HA -0.027 4.315 4.340 0.002 0.000 0.223 64 R C 1.833 178.140 176.300 0.012 0.000 1.088 64 R CA 0.779 56.886 56.100 0.011 0.000 0.985 64 R CB 0.155 30.459 30.300 0.007 0.000 0.880 64 R HN 0.467 nan 8.270 nan 0.000 0.451 65 R N 0.806 121.318 120.500 0.020 0.000 2.280 65 R HA 0.067 4.409 4.340 0.002 0.000 0.195 65 R C 0.078 176.402 176.300 0.040 0.000 0.935 65 R CA -0.113 55.999 56.100 0.021 0.000 1.033 65 R CB 0.177 30.482 30.300 0.008 0.000 0.964 65 R HN -0.033 nan 8.270 nan 0.000 0.489 66 L N 2.149 123.402 121.223 0.050 0.000 2.530 66 L HA 0.027 4.369 4.340 0.002 0.000 0.273 66 L C 0.225 177.114 176.870 0.031 0.000 1.141 66 L CA 0.907 55.782 54.840 0.059 0.000 0.905 66 L CB 0.674 42.771 42.059 0.064 0.000 1.202 66 L HN 0.001 nan 8.230 nan 0.000 0.473 67 K N 1.943 122.371 120.400 0.046 0.000 2.391 67 K HA 0.244 4.566 4.320 0.002 0.000 0.197 67 K C -0.161 176.471 176.600 0.053 0.000 1.087 67 K CA 0.158 56.471 56.287 0.042 0.000 1.012 67 K CB 0.720 33.249 32.500 0.048 0.000 0.925 67 K HN 0.547 nan 8.250 nan 0.000 0.547 68 T N 1.106 115.697 114.554 0.062 0.000 2.879 68 T HA 0.440 4.792 4.350 0.002 0.000 0.290 68 T C -1.271 173.482 174.700 0.088 0.000 0.993 68 T CA -0.531 61.611 62.100 0.071 0.000 0.975 68 T CB 1.621 70.528 68.868 0.066 0.000 0.981 68 T HN -0.034 nan 8.240 nan 0.000 0.439 69 L N 4.231 125.514 121.223 0.100 0.000 2.345 69 L HA 0.525 4.867 4.340 0.002 0.000 0.274 69 L C -0.898 176.067 176.870 0.159 0.000 0.999 69 L CA -0.718 54.216 54.840 0.156 0.000 0.849 69 L CB 1.064 43.212 42.059 0.149 0.000 1.220 69 L HN 0.444 nan 8.230 nan 0.000 0.422 70 L N 5.313 126.638 121.223 0.169 0.000 2.255 70 L HA 0.344 4.685 4.340 0.002 0.000 0.289 70 L C 0.154 177.144 176.870 0.200 0.000 1.046 70 L CA -0.413 54.520 54.840 0.154 0.000 0.816 70 L CB 1.343 43.476 42.059 0.123 0.000 1.197 70 L HN 0.358 nan 8.230 nan 0.000 0.427 71 V N 1.485 121.502 119.914 0.172 0.000 2.854 71 V HA 0.145 4.266 4.120 0.002 0.000 0.366 71 V C 0.441 176.606 176.094 0.117 0.000 1.322 71 V CA -0.669 61.730 62.300 0.166 0.000 1.243 71 V CB -0.328 31.571 31.823 0.126 0.000 1.337 71 V HN 0.692 nan 8.190 nan 0.000 0.585 72 N N 2.791 121.559 118.700 0.113 0.000 2.416 72 N HA 0.027 4.769 4.740 0.002 0.000 0.246 72 N C 0.429 175.985 175.510 0.077 0.000 1.260 72 N CA 0.369 53.474 53.050 0.091 0.000 0.897 72 N CB 0.169 38.709 38.487 0.089 0.000 1.110 72 N HN 0.468 nan 8.380 nan 0.000 0.439 73 N N 0.867 119.602 118.700 0.059 0.000 2.689 73 N HA -0.220 4.521 4.740 0.002 0.000 0.263 73 N C -0.543 174.993 175.510 0.044 0.000 0.987 73 N CA 0.796 53.873 53.050 0.045 0.000 0.782 73 N CB -1.098 37.413 38.487 0.040 0.000 0.903 73 N HN 0.595 nan 8.380 nan 0.000 0.547 74 N N 0.310 119.034 118.700 0.040 0.000 3.255 74 N HA 0.390 5.131 4.740 0.002 0.000 0.359 74 N C 0.200 175.720 175.510 0.016 0.000 1.463 74 N CA -0.646 52.422 53.050 0.030 0.000 0.695 74 N CB 1.012 39.514 38.487 0.025 0.000 1.581 74 N HN 0.091 nan 8.380 nan 0.000 0.622 75 R N 0.723 121.226 120.500 0.006 0.000 2.734 75 R HA 0.374 4.716 4.340 0.002 0.000 0.395 75 R C -0.586 175.712 176.300 -0.005 0.000 1.096 75 R CA -0.357 55.743 56.100 0.001 0.000 1.071 75 R CB 0.206 30.504 30.300 -0.003 0.000 1.348 75 R HN 0.408 nan 8.270 nan 0.000 0.600 76 I N 1.741 122.310 120.570 -0.002 0.000 2.664 76 I HA -0.106 4.066 4.170 0.002 0.000 0.284 76 I C 1.598 177.716 176.117 0.001 0.000 1.154 76 I CA 0.376 61.675 61.300 -0.003 0.000 1.402 76 I CB 0.027 38.031 38.000 0.007 0.000 1.395 76 I HN 0.490 nan 8.210 nan 0.000 0.545 77 C N 5.034 124.333 119.300 -0.001 0.000 3.403 77 C HA 0.487 4.948 4.460 0.002 0.000 0.317 77 C C 0.916 175.909 174.990 0.005 0.000 1.346 77 C CA -0.550 58.468 59.018 0.001 0.000 1.743 77 C CB -0.172 27.566 27.740 -0.003 0.000 2.308 77 C HN 0.761 nan 8.230 nan 0.000 0.675 78 R N 0.420 120.924 120.500 0.006 0.000 2.668 78 R HA 0.682 5.023 4.340 0.002 0.000 0.272 78 R C -1.582 174.729 176.300 0.018 0.000 1.019 78 R CA -0.518 55.589 56.100 0.012 0.000 0.894 78 R CB 1.625 31.930 30.300 0.008 0.000 1.228 78 R HN 0.265 nan 8.270 nan 0.000 0.460 79 I N 1.879 122.465 120.570 0.026 0.000 2.362 79 I HA 0.302 4.474 4.170 0.002 0.000 0.289 79 I C 0.984 177.122 176.117 0.035 0.000 0.994 79 I CA -0.665 60.656 61.300 0.035 0.000 1.158 79 I CB 1.748 39.770 38.000 0.036 0.000 1.315 79 I HN 0.716 nan 8.210 nan 0.000 0.451 80 G N 4.462 113.290 108.800 0.046 0.000 2.559 80 G HA2 0.011 3.973 3.960 0.002 0.000 0.235 80 G HA3 0.011 3.973 3.960 0.002 0.000 0.235 80 G C 0.685 175.607 174.900 0.036 0.000 1.266 80 G CA -0.202 44.926 45.100 0.045 0.000 0.847 80 G HN 0.720 nan 8.290 nan 0.000 0.583 81 E N 1.441 121.658 120.200 0.028 0.000 2.230 81 E HA -0.029 4.322 4.350 0.002 0.000 0.192 81 E C 2.224 178.833 176.600 0.016 0.000 0.987 81 E CA 0.840 57.252 56.400 0.019 0.000 0.841 81 E CB 0.208 29.917 29.700 0.015 0.000 0.783 81 E HN 0.534 nan 8.360 nan 0.000 0.481 82 G N 0.830 109.644 108.800 0.024 0.000 3.448 82 G HA2 0.114 4.076 3.960 0.002 0.000 0.261 82 G HA3 0.114 4.076 3.960 0.002 0.000 0.261 82 G C 1.361 176.272 174.900 0.017 0.000 1.173 82 G CA -0.335 44.777 45.100 0.019 0.000 0.835 82 G HN 0.084 nan 8.290 nan 0.000 0.534 83 L N 1.033 122.263 121.223 0.012 0.000 2.051 83 L HA -0.184 4.157 4.340 0.002 0.000 0.214 83 L C 2.859 179.700 176.870 -0.049 0.000 1.076 83 L CA 1.881 56.708 54.840 -0.022 0.000 0.758 83 L CB -0.129 41.907 42.059 -0.039 0.000 0.890 83 L HN 0.407 nan 8.230 nan 0.000 0.433 84 D N -0.494 119.883 120.400 -0.037 0.000 2.219 84 D HA -0.204 4.437 4.640 0.002 0.000 0.205 84 D C 2.025 178.308 176.300 -0.028 0.000 0.970 84 D CA 1.479 55.455 54.000 -0.040 0.000 0.851 84 D CB -0.134 40.645 40.800 -0.035 0.000 0.943 84 D HN 0.419 nan 8.370 nan 0.000 0.488 85 Q N 0.382 120.173 119.800 -0.014 0.000 2.369 85 Q HA 0.390 4.731 4.340 0.002 0.000 0.206 85 Q C 2.116 178.119 176.000 0.004 0.000 0.963 85 Q CA 1.456 57.258 55.803 -0.003 0.000 0.894 85 Q CB -0.431 28.309 28.738 0.005 0.000 0.965 85 Q HN 0.587 nan 8.270 nan 0.000 0.475 86 A N -0.931 121.889 122.820 0.001 0.000 2.324 86 A HA 0.541 4.862 4.320 0.002 0.000 0.220 86 A C 0.728 178.298 177.584 -0.024 0.000 1.209 86 A CA 0.218 52.266 52.037 0.019 0.000 0.918 86 A CB 0.688 19.735 19.000 0.078 0.000 0.959 86 A HN 0.449 nan 8.150 nan 0.000 0.507 87 L N 0.515 121.694 121.223 -0.074 0.000 2.502 87 L HA 0.284 4.625 4.340 0.002 0.000 0.249 87 L C -2.089 174.737 176.870 -0.073 0.000 1.446 87 L CA -1.401 53.373 54.840 -0.109 0.000 0.887 87 L CB 1.497 43.412 42.059 -0.240 0.000 1.126 87 L HN 0.021 nan 8.230 nan 0.000 0.509 88 P HA -0.159 nan 4.420 nan 0.000 0.218 88 P C 0.626 177.909 177.300 -0.029 0.000 1.148 88 P CA 1.253 64.334 63.100 -0.032 0.000 0.822 88 P CB 0.489 32.178 31.700 -0.019 0.000 0.784 89 D N -1.378 119.007 120.400 -0.024 0.000 2.427 89 D HA 0.090 4.732 4.640 0.002 0.000 0.224 89 D C 0.086 176.379 176.300 -0.012 0.000 1.157 89 D CA -0.487 53.505 54.000 -0.014 0.000 0.828 89 D CB -0.659 40.140 40.800 -0.002 0.000 0.974 89 D HN -0.137 nan 8.370 nan 0.000 0.498 90 L N 0.806 122.010 121.223 -0.032 0.000 2.700 90 L HA 0.072 4.414 4.340 0.002 0.000 0.272 90 L C 1.009 177.878 176.870 -0.002 0.000 1.176 90 L CA 1.124 55.946 54.840 -0.030 0.000 0.961 90 L CB 0.462 42.480 42.059 -0.069 0.000 1.249 90 L HN -0.036 nan 8.230 nan 0.000 0.487 91 T N 3.199 117.775 114.554 0.037 0.000 3.018 91 T HA 0.102 4.454 4.350 0.002 0.000 0.246 91 T C 0.198 174.984 174.700 0.143 0.000 1.026 91 T CA 0.233 62.379 62.100 0.076 0.000 1.081 91 T CB 0.171 69.105 68.868 0.111 0.000 0.970 91 T HN 0.657 nan 8.240 nan 0.000 0.475 92 E N 0.990 121.271 120.200 0.135 0.000 2.224 92 E HA 0.514 4.865 4.350 0.002 0.000 0.265 92 E C -1.906 174.749 176.600 0.092 0.000 0.878 92 E CA -0.794 55.702 56.400 0.159 0.000 0.759 92 E CB 1.433 31.223 29.700 0.149 0.000 1.164 92 E HN 0.024 nan 8.360 nan 0.000 0.414 93 L N 6.322 127.592 121.223 0.078 0.000 2.372 93 L HA 0.431 4.772 4.340 0.002 0.000 0.273 93 L C -1.697 175.207 176.870 0.057 0.000 0.989 93 L CA -0.653 54.223 54.840 0.060 0.000 0.841 93 L CB 1.368 43.448 42.059 0.035 0.000 1.225 93 L HN 0.555 nan 8.230 nan 0.000 0.414 94 I N 7.013 127.631 120.570 0.079 0.000 2.328 94 I HA 0.236 4.407 4.170 0.002 0.000 0.287 94 I C 0.415 176.586 176.117 0.089 0.000 1.012 94 I CA -0.047 61.303 61.300 0.084 0.000 1.195 94 I CB 1.363 39.439 38.000 0.127 0.000 1.350 94 I HN 0.693 nan 8.210 nan 0.000 0.464 95 L N 4.557 125.822 121.223 0.071 0.000 2.910 95 L HA 0.135 4.476 4.340 0.002 0.000 0.252 95 L C 0.633 177.543 176.870 0.067 0.000 1.195 95 L CA 0.050 54.931 54.840 0.068 0.000 1.003 95 L CB 0.238 42.331 42.059 0.057 0.000 1.328 95 L HN 0.561 nan 8.230 nan 0.000 0.540 96 T N 0.966 115.571 114.554 0.084 0.000 2.903 96 T HA -0.127 4.224 4.350 0.002 0.000 0.299 96 T C 0.724 175.461 174.700 0.062 0.000 1.041 96 T CA 0.361 62.511 62.100 0.084 0.000 1.138 96 T CB -0.032 68.908 68.868 0.120 0.000 1.040 96 T HN 0.438 nan 8.240 nan 0.000 0.524 97 N N 2.619 121.345 118.700 0.044 0.000 2.648 97 N HA -0.186 4.556 4.740 0.002 0.000 0.265 97 N C -0.643 174.883 175.510 0.026 0.000 1.100 97 N CA 0.545 53.613 53.050 0.030 0.000 0.715 97 N CB -1.002 37.506 38.487 0.034 0.000 0.881 97 N HN 0.720 nan 8.380 nan 0.000 0.548 98 N N -0.967 117.744 118.700 0.018 0.000 3.283 98 N HA 0.403 5.144 4.740 0.002 0.000 0.338 98 N C -0.595 174.917 175.510 0.002 0.000 1.517 98 N CA -0.496 52.562 53.050 0.014 0.000 0.733 98 N CB 0.975 39.475 38.487 0.021 0.000 1.797 98 N HN 0.115 nan 8.380 nan 0.000 0.637 99 S N 0.442 116.142 115.700 0.000 0.000 2.562 99 S HA 0.376 4.848 4.470 0.002 0.000 0.246 99 S C 0.058 174.653 174.600 -0.007 0.000 1.056 99 S CA -0.345 57.852 58.200 -0.006 0.000 1.042 99 S CB -0.306 62.891 63.200 -0.004 0.000 0.822 99 S HN 0.236 nan 8.310 nan 0.000 0.465 100 L N 2.206 123.426 121.223 -0.005 0.000 2.361 100 L HA 0.233 4.574 4.340 0.002 0.000 0.278 100 L C 1.395 178.255 176.870 -0.017 0.000 1.113 100 L CA -0.301 54.538 54.840 -0.001 0.000 0.849 100 L CB 0.953 43.022 42.059 0.017 0.000 1.155 100 L HN 0.221 nan 8.230 nan 0.000 0.452 101 V N -0.183 119.721 119.914 -0.016 0.000 3.048 101 V HA 0.247 4.368 4.120 0.002 0.000 0.241 101 V C 0.672 176.749 176.094 -0.029 0.000 1.129 101 V CA 0.112 62.395 62.300 -0.027 0.000 1.128 101 V CB 0.168 31.977 31.823 -0.023 0.000 0.849 101 V HN 0.725 nan 8.190 nan 0.000 0.475 102 E N 0.621 120.807 120.200 -0.023 0.000 2.179 102 E HA 0.465 4.816 4.350 0.002 0.000 0.275 102 E C 0.529 177.097 176.600 -0.053 0.000 0.945 102 E CA -0.447 55.929 56.400 -0.039 0.000 0.792 102 E CB 2.331 32.011 29.700 -0.034 0.000 1.125 102 E HN 0.208 nan 8.360 nan 0.000 0.397 103 L N 1.760 122.904 121.223 -0.132 0.000 2.064 103 L HA -0.245 4.096 4.340 0.002 0.000 0.216 103 L C 2.187 178.943 176.870 -0.191 0.000 1.077 103 L CA 1.809 56.473 54.840 -0.293 0.000 0.766 103 L CB -0.623 40.982 42.059 -0.757 0.000 0.890 103 L HN 0.804 nan 8.230 nan 0.000 0.435 104 G N -0.969 107.761 108.800 -0.117 0.000 2.470 104 G HA2 -0.218 3.744 3.960 0.002 0.000 0.220 104 G HA3 -0.218 3.744 3.960 0.002 0.000 0.220 104 G C 1.106 176.040 174.900 0.057 0.000 1.121 104 G CA 0.616 45.734 45.100 0.029 0.000 0.766 104 G HN 0.363 nan 8.290 nan 0.000 0.553 105 D N 0.207 120.627 120.400 0.034 0.000 2.347 105 D HA 0.026 4.668 4.640 0.002 0.000 0.215 105 D C 2.274 178.611 176.300 0.062 0.000 0.976 105 D CA 0.276 54.300 54.000 0.040 0.000 0.884 105 D CB 0.229 41.044 40.800 0.024 0.000 0.915 105 D HN 0.347 nan 8.370 nan 0.000 0.526 106 L N 0.419 121.700 121.223 0.097 0.000 2.567 106 L HA 0.020 4.362 4.340 0.002 0.000 0.225 106 L C 1.564 178.498 176.870 0.107 0.000 1.119 106 L CA 0.079 54.988 54.840 0.115 0.000 0.871 106 L CB 0.055 42.217 42.059 0.172 0.000 1.036 106 L HN -0.231 nan 8.230 nan 0.000 0.459 107 D N 1.272 121.742 120.400 0.117 0.000 2.133 107 D HA -0.148 4.494 4.640 0.002 0.000 0.195 107 D C -0.514 175.801 176.300 0.025 0.000 0.997 107 D CA 1.369 55.413 54.000 0.074 0.000 0.840 107 D CB -1.313 39.538 40.800 0.084 0.000 0.947 107 D HN 0.253 nan 8.370 nan 0.000 0.452 108 P HA -0.065 nan 4.420 nan 0.000 0.226 108 P C 1.337 178.634 177.300 -0.004 0.000 1.146 108 P CA 0.652 63.757 63.100 0.010 0.000 0.773 108 P CB -0.138 31.573 31.700 0.018 0.000 0.772 109 L N -1.848 119.373 121.223 -0.003 0.000 2.478 109 L HA 0.046 4.387 4.340 0.002 0.000 0.223 109 L C 2.296 179.140 176.870 -0.043 0.000 1.140 109 L CA 0.573 55.402 54.840 -0.018 0.000 0.842 109 L CB -0.819 41.236 42.059 -0.006 0.000 0.953 109 L HN -0.049 nan 8.230 nan 0.000 0.452 110 A N 0.301 123.089 122.820 -0.053 0.000 1.969 110 A HA -0.177 4.144 4.320 0.002 0.000 0.218 110 A C 2.475 180.016 177.584 -0.072 0.000 1.169 110 A CA 1.690 53.677 52.037 -0.083 0.000 0.635 110 A CB -0.459 18.480 19.000 -0.100 0.000 0.810 110 A HN 0.472 nan 8.150 nan 0.000 0.445 111 S N -0.801 114.867 115.700 -0.053 0.000 2.607 111 S HA 0.181 4.652 4.470 0.002 0.000 0.224 111 S C 0.470 175.042 174.600 -0.047 0.000 0.969 111 S CA -0.052 58.120 58.200 -0.047 0.000 0.927 111 S CB -0.566 62.614 63.200 -0.034 0.000 0.772 111 S HN 0.318 nan 8.310 nan 0.000 0.533 112 L N 1.831 123.024 121.223 -0.051 0.000 2.375 112 L HA 0.409 4.751 4.340 0.002 0.000 0.276 112 L C 1.796 178.633 176.870 -0.055 0.000 1.162 112 L CA -0.222 54.587 54.840 -0.052 0.000 0.991 112 L CB 0.297 42.324 42.059 -0.052 0.000 1.315 112 L HN 0.315 nan 8.230 nan 0.000 0.431 113 K N 1.055 121.424 120.400 -0.052 0.000 2.113 113 K HA -0.185 4.137 4.320 0.002 0.000 0.208 113 K C 1.828 178.396 176.600 -0.053 0.000 1.047 113 K CA 2.182 58.437 56.287 -0.054 0.000 0.928 113 K CB -0.773 31.699 32.500 -0.046 0.000 0.716 113 K HN 0.710 nan 8.250 nan 0.000 0.446 114 S N -0.297 115.376 115.700 -0.045 0.000 2.548 114 S HA 0.210 4.681 4.470 0.002 0.000 0.215 114 S C 0.692 175.263 174.600 -0.047 0.000 0.976 114 S CA -0.296 57.879 58.200 -0.041 0.000 0.908 114 S CB -0.324 62.862 63.200 -0.023 0.000 0.781 114 S HN 0.381 nan 8.310 nan 0.000 0.519 115 L N 3.562 124.754 121.223 -0.052 0.000 2.737 115 L HA 0.086 4.428 4.340 0.002 0.000 0.275 115 L C 0.666 177.475 176.870 -0.102 0.000 1.179 115 L CA 1.039 55.846 54.840 -0.054 0.000 0.970 115 L CB -0.087 41.942 42.059 -0.051 0.000 1.268 115 L HN 0.157 nan 8.230 nan 0.000 0.485 116 T N 3.558 118.029 114.554 -0.140 0.000 2.964 116 T HA 0.213 4.565 4.350 0.002 0.000 0.250 116 T C -0.616 173.759 174.700 -0.541 0.000 0.982 116 T CA 0.318 62.203 62.100 -0.359 0.000 0.959 116 T CB 0.096 68.686 68.868 -0.462 0.000 1.141 116 T HN 0.291 nan 8.240 nan 0.000 0.494 117 Y N 1.593 121.872 120.300 -0.036 0.000 2.345 117 Y HA 0.702 5.255 4.550 0.004 0.000 0.331 117 Y C -0.691 175.162 175.900 -0.079 0.000 0.959 117 Y CA -1.613 56.453 58.100 -0.057 0.000 1.204 117 Y CB 1.220 39.664 38.460 -0.027 0.000 1.135 117 Y HN -0.006 nan 8.280 nan 0.000 0.477 118 L N 4.361 125.582 121.223 -0.003 0.000 2.385 118 L HA 0.751 5.092 4.340 0.002 0.000 0.273 118 L C -1.376 175.420 176.870 -0.124 0.000 0.990 118 L CA -0.893 53.922 54.840 -0.042 0.000 0.821 118 L CB 1.612 43.649 42.059 -0.037 0.000 1.279 118 L HN 0.800 nan 8.230 nan 0.000 0.412 119 C N 6.422 125.660 119.300 -0.104 0.000 2.364 119 C HA 0.608 5.069 4.460 0.002 0.000 0.324 119 C C 0.604 175.592 174.990 -0.003 0.000 1.234 119 C CA -0.577 58.348 59.018 -0.154 0.000 1.417 119 C CB 0.046 27.615 27.740 -0.285 0.000 2.101 119 C HN 0.847 nan 8.230 nan 0.000 0.466 120 I N 5.701 126.305 120.570 0.057 0.000 4.050 120 I HA 0.150 4.321 4.170 0.002 0.000 0.327 120 I C 0.463 176.605 176.117 0.043 0.000 1.473 120 I CA -0.085 61.263 61.300 0.080 0.000 1.124 120 I CB -0.244 37.846 38.000 0.149 0.000 1.129 120 I HN 0.544 nan 8.210 nan 0.000 0.428 121 L N 1.685 122.942 121.223 0.058 0.000 2.516 121 L HA 0.025 4.366 4.340 0.002 0.000 0.288 121 L C 0.837 177.720 176.870 0.021 0.000 1.246 121 L CA 0.374 55.240 54.840 0.043 0.000 0.844 121 L CB -0.098 42.023 42.059 0.105 0.000 1.106 121 L HN 0.374 nan 8.230 nan 0.000 0.509 122 R N 0.798 121.296 120.500 -0.004 0.000 3.422 122 R HA -0.179 4.163 4.340 0.002 0.000 0.267 122 R C -0.771 175.514 176.300 -0.025 0.000 1.074 122 R CA 0.242 56.336 56.100 -0.010 0.000 0.718 122 R CB -1.749 28.560 30.300 0.014 0.000 1.157 122 R HN 0.657 nan 8.270 nan 0.000 0.440 123 N N -0.696 117.966 118.700 -0.063 0.000 2.238 123 N HA 0.187 4.929 4.740 0.002 0.000 0.302 123 N C -2.051 173.397 175.510 -0.103 0.000 1.072 123 N CA -1.869 51.142 53.050 -0.066 0.000 0.792 123 N CB 2.320 40.771 38.487 -0.059 0.000 1.425 123 N HN -0.258 nan 8.380 nan 0.000 0.478 124 P HA -0.165 nan 4.420 nan 0.000 0.216 124 P C 1.567 178.796 177.300 -0.118 0.000 1.153 124 P CA 0.739 63.790 63.100 -0.080 0.000 0.858 124 P CB 0.372 32.041 31.700 -0.051 0.000 0.789 125 V N -0.485 119.354 119.914 -0.125 0.000 2.511 125 V HA -0.328 3.793 4.120 0.002 0.000 0.257 125 V C 2.130 178.027 176.094 -0.329 0.000 1.088 125 V CA 2.698 64.911 62.300 -0.145 0.000 1.098 125 V CB -1.480 30.302 31.823 -0.068 0.000 0.674 125 V HN 0.205 nan 8.190 nan 0.000 0.470 126 T N 0.576 114.816 114.554 -0.523 0.000 2.803 126 T HA -0.134 4.218 4.350 0.002 0.000 0.269 126 T C 1.435 175.921 174.700 -0.357 0.000 1.052 126 T CA 1.727 63.353 62.100 -0.790 0.000 1.136 126 T CB -0.356 68.231 68.868 -0.468 0.000 0.864 126 T HN 0.618 nan 8.240 nan 0.000 0.467 127 N N 0.986 119.575 118.700 -0.186 0.000 2.398 127 N HA 0.083 4.825 4.740 0.002 0.000 0.188 127 N C 0.312 175.792 175.510 -0.050 0.000 1.122 127 N CA 0.207 53.206 53.050 -0.085 0.000 0.866 127 N CB 0.286 38.732 38.487 -0.068 0.000 0.970 127 N HN 0.431 nan 8.380 nan 0.000 0.462 128 K N 1.631 122.007 120.400 -0.040 0.000 2.326 128 K HA 0.192 4.514 4.320 0.002 0.000 0.275 128 K C 0.623 177.229 176.600 0.010 0.000 1.018 128 K CA -0.102 56.179 56.287 -0.011 0.000 0.962 128 K CB 0.529 33.025 32.500 -0.008 0.000 0.953 128 K HN 0.044 nan 8.250 nan 0.000 0.475 129 K N 2.181 122.541 120.400 -0.067 0.000 2.448 129 K HA -0.038 4.284 4.320 0.002 0.000 0.278 129 K C 0.198 176.715 176.600 -0.138 0.000 1.009 129 K CA 0.282 56.435 56.287 -0.224 0.000 0.995 129 K CB -0.445 31.812 32.500 -0.405 0.000 0.917 129 K HN 0.913 nan 8.250 nan 0.000 0.481 130 H N -1.280 117.871 119.070 0.135 0.000 3.047 130 H HA -0.243 4.315 4.556 0.003 0.000 0.263 130 H C 0.981 176.454 175.328 0.242 0.000 1.168 130 H CA 1.469 57.625 56.048 0.180 0.000 1.152 130 H CB -2.484 27.394 29.762 0.192 0.000 1.278 130 H HN 0.978 nan 8.280 nan 0.000 0.339 131 Y N 1.827 122.233 120.300 0.177 0.000 2.114 131 Y HA -0.278 4.275 4.550 0.005 0.000 0.282 131 Y C 2.634 178.650 175.900 0.194 0.000 1.165 131 Y CA 2.770 60.960 58.100 0.149 0.000 1.148 131 Y CB -0.327 38.174 38.460 0.069 0.000 0.972 131 Y HN 0.264 nan 8.280 nan 0.000 0.504 132 R N -0.111 120.301 120.500 -0.146 0.000 2.070 132 R HA -0.147 4.195 4.340 0.002 0.000 0.233 132 R C 2.127 178.376 176.300 -0.084 0.000 1.137 132 R CA 1.747 57.690 56.100 -0.261 0.000 0.945 132 R CB -0.366 29.927 30.300 -0.012 0.000 0.845 132 R HN 0.389 nan 8.270 nan 0.000 0.430 133 L N 0.065 121.347 121.223 0.097 0.000 2.042 133 L HA -0.223 4.118 4.340 0.002 0.000 0.210 133 L C 2.269 179.267 176.870 0.213 0.000 1.076 133 L CA 1.665 56.605 54.840 0.166 0.000 0.749 133 L CB -1.485 40.697 42.059 0.206 0.000 0.893 133 L HN 0.295 nan 8.230 nan 0.000 0.432 134 Y N 0.475 120.848 120.300 0.121 0.000 2.128 134 Y HA -0.249 4.303 4.550 0.003 0.000 0.284 134 Y C 2.570 178.387 175.900 -0.138 0.000 1.154 134 Y CA 1.738 59.774 58.100 -0.107 0.000 1.149 134 Y CB -0.161 38.248 38.460 -0.084 0.000 0.976 134 Y HN -0.101 nan 8.280 nan 0.000 0.505 135 V N 0.462 120.352 119.914 -0.039 0.000 2.295 135 V HA -0.339 3.782 4.120 0.002 0.000 0.246 135 V C 2.364 178.374 176.094 -0.141 0.000 1.049 135 V CA 2.163 64.387 62.300 -0.127 0.000 1.024 135 V CB -0.696 30.991 31.823 -0.226 0.000 0.648 135 V HN 0.450 nan 8.190 nan 0.000 0.447 136 I N -0.980 119.532 120.570 -0.096 0.000 2.208 136 I HA -0.310 3.861 4.170 0.002 0.000 0.245 136 I C 2.420 178.507 176.117 -0.050 0.000 1.097 136 I CA 2.247 63.511 61.300 -0.060 0.000 1.363 136 I CB -0.396 37.595 38.000 -0.015 0.000 1.051 136 I HN 0.409 nan 8.210 nan 0.000 0.413 137 Y N 1.605 121.798 120.300 -0.179 0.000 2.243 137 Y HA -0.216 4.333 4.550 -0.001 0.000 0.293 137 Y C 2.455 178.184 175.900 -0.284 0.000 1.124 137 Y CA 1.634 59.616 58.100 -0.196 0.000 1.159 137 Y CB -0.023 38.333 38.460 -0.174 0.000 1.008 137 Y HN -0.106 nan 8.280 nan 0.000 0.527 138 K N -0.190 120.011 120.400 -0.330 0.000 2.296 138 K HA 0.107 4.428 4.320 0.002 0.000 0.200 138 K C -0.316 176.116 176.600 -0.281 0.000 1.048 138 K CA 0.905 56.952 56.287 -0.401 0.000 0.966 138 K CB 0.242 32.421 32.500 -0.534 0.000 0.754 138 K HN 0.185 nan 8.250 nan 0.000 0.466 139 V N 2.152 121.936 119.914 -0.218 0.000 2.468 139 V HA 0.197 4.319 4.120 0.002 0.000 0.256 139 V C -2.137 173.868 176.094 -0.147 0.000 0.998 139 V CA -1.044 61.161 62.300 -0.158 0.000 1.114 139 V CB 0.919 32.674 31.823 -0.113 0.000 1.378 139 V HN 0.068 nan 8.190 nan 0.000 0.573 140 P HA -0.202 nan 4.420 nan 0.000 0.221 140 P C 1.516 178.744 177.300 -0.119 0.000 1.145 140 P CA 1.136 64.151 63.100 -0.140 0.000 0.795 140 P CB 0.297 31.900 31.700 -0.161 0.000 0.775 141 Q N -0.320 119.408 119.800 -0.118 0.000 2.437 141 Q HA -0.007 4.334 4.340 0.002 0.000 0.210 141 Q C 0.639 176.563 176.000 -0.126 0.000 0.972 141 Q CA 0.613 56.350 55.803 -0.111 0.000 0.903 141 Q CB -1.211 27.467 28.738 -0.100 0.000 0.967 141 Q HN 0.100 nan 8.270 nan 0.000 0.486 142 V N 1.836 121.674 119.914 -0.127 0.000 2.555 142 V HA 0.251 4.373 4.120 0.002 0.000 0.286 142 V C 1.615 177.617 176.094 -0.152 0.000 1.044 142 V CA 0.915 63.128 62.300 -0.146 0.000 1.026 142 V CB 1.075 32.828 31.823 -0.117 0.000 0.981 142 V HN 0.505 nan 8.190 nan 0.000 0.480 143 R N 3.680 124.053 120.500 -0.212 0.000 2.221 143 R HA 0.470 4.812 4.340 0.002 0.000 0.195 143 R C 0.315 176.534 176.300 -0.134 0.000 0.956 143 R CA 0.741 56.733 56.100 -0.179 0.000 1.064 143 R CB 0.207 30.363 30.300 -0.239 0.000 1.049 143 R HN 0.536 nan 8.270 nan 0.000 0.534 144 V N 1.636 121.456 119.914 -0.157 0.000 2.444 144 V HA 0.582 4.704 4.120 0.002 0.000 0.294 144 V C -1.332 174.729 176.094 -0.055 0.000 1.022 144 V CA -0.961 61.321 62.300 -0.031 0.000 0.850 144 V CB 1.382 33.282 31.823 0.128 0.000 0.992 144 V HN 0.422 nan 8.190 nan 0.000 0.426 145 L N 4.392 125.589 121.223 -0.044 0.000 2.333 145 L HA 0.712 5.054 4.340 0.002 0.000 0.280 145 L C 0.042 176.879 176.870 -0.056 0.000 1.004 145 L CA 0.333 55.136 54.840 -0.063 0.000 0.820 145 L CB 1.233 43.262 42.059 -0.050 0.000 1.247 145 L HN 0.690 nan 8.230 nan 0.000 0.416 146 D N 5.360 125.672 120.400 -0.147 0.000 2.708 146 D HA -0.299 4.343 4.640 0.002 0.000 0.236 146 D C 0.153 176.447 176.300 -0.010 0.000 1.146 146 D CA 1.593 55.522 54.000 -0.117 0.000 0.662 146 D CB -1.212 39.644 40.800 0.094 0.000 1.059 146 D HN 0.693 nan 8.370 nan 0.000 0.428 147 F N -2.509 117.499 119.950 0.098 0.000 3.084 147 F HA -0.317 4.211 4.527 0.002 0.000 0.286 147 F C 0.803 176.649 175.800 0.077 0.000 0.855 147 F CA 0.829 58.882 58.000 0.088 0.000 1.091 147 F CB -1.567 37.474 39.000 0.068 0.000 1.177 147 F HN 0.140 nan 8.300 nan 0.000 0.542 148 Q N 0.083 119.977 119.800 0.158 0.000 2.323 148 Q HA 0.364 4.706 4.340 0.002 0.000 0.271 148 Q C 0.055 176.101 176.000 0.077 0.000 1.048 148 Q CA -0.945 54.929 55.803 0.118 0.000 0.792 148 Q CB 2.114 30.913 28.738 0.101 0.000 1.280 148 Q HN 0.229 nan 8.270 nan 0.000 0.441 149 K N 1.351 121.792 120.400 0.070 0.000 2.453 149 K HA 0.103 4.424 4.320 0.002 0.000 0.280 149 K C -0.245 176.367 176.600 0.020 0.000 1.045 149 K CA -0.007 56.306 56.287 0.043 0.000 1.059 149 K CB 0.464 32.990 32.500 0.043 0.000 0.901 149 K HN 0.328 nan 8.250 nan 0.000 0.475 150 V N 4.415 124.326 119.914 -0.005 0.000 2.450 150 V HA -0.039 4.083 4.120 0.002 0.000 0.281 150 V C 0.463 176.554 176.094 -0.005 0.000 1.019 150 V CA 0.116 62.409 62.300 -0.012 0.000 1.062 150 V CB 0.688 32.489 31.823 -0.037 0.000 0.979 150 V HN 0.529 nan 8.190 nan 0.000 0.477 151 K N 3.788 124.191 120.400 0.005 0.000 2.095 151 K HA 0.357 4.679 4.320 0.002 0.000 0.252 151 K C 0.802 177.405 176.600 0.005 0.000 0.977 151 K CA -0.628 55.663 56.287 0.007 0.000 0.900 151 K CB 1.821 34.330 32.500 0.015 0.000 1.060 151 K HN 0.606 nan 8.250 nan 0.000 0.449 152 L N 2.168 123.393 121.223 0.004 0.000 2.013 152 L HA -0.177 4.165 4.340 0.002 0.000 0.212 152 L C 2.026 178.901 176.870 0.008 0.000 1.073 152 L CA 2.009 56.851 54.840 0.003 0.000 0.753 152 L CB -0.469 41.592 42.059 0.003 0.000 0.890 152 L HN 0.669 nan 8.230 nan 0.000 0.432 153 K N -0.361 120.045 120.400 0.010 0.000 2.103 153 K HA -0.217 4.104 4.320 0.002 0.000 0.207 153 K C 1.924 178.533 176.600 0.015 0.000 1.048 153 K CA 2.031 58.325 56.287 0.012 0.000 0.930 153 K CB -0.327 32.180 32.500 0.012 0.000 0.716 153 K HN 0.557 nan 8.250 nan 0.000 0.444 154 E N 0.469 120.680 120.200 0.018 0.000 2.106 154 E HA -0.117 4.234 4.350 0.002 0.000 0.192 154 E C 2.147 178.765 176.600 0.030 0.000 0.984 154 E CA 0.622 57.037 56.400 0.025 0.000 0.806 154 E CB 0.041 29.756 29.700 0.025 0.000 0.750 154 E HN 0.220 nan 8.360 nan 0.000 0.458 155 R N 1.095 121.609 120.500 0.023 0.000 2.070 155 R HA -0.164 4.177 4.340 0.002 0.000 0.233 155 R C 2.331 178.657 176.300 0.044 0.000 1.137 155 R CA 1.435 57.554 56.100 0.031 0.000 0.945 155 R CB -0.577 29.730 30.300 0.012 0.000 0.845 155 R HN 0.324 nan 8.270 nan 0.000 0.430 156 Q N 0.866 120.682 119.800 0.027 0.000 2.061 156 Q HA -0.183 4.159 4.340 0.002 0.000 0.204 156 Q C 2.029 178.041 176.000 0.019 0.000 0.984 156 Q CA 1.729 57.546 55.803 0.023 0.000 0.846 156 Q CB -0.152 28.593 28.738 0.011 0.000 0.902 156 Q HN 0.486 nan 8.270 nan 0.000 0.421 157 E N 0.368 120.575 120.200 0.011 0.000 2.160 157 E HA -0.179 4.173 4.350 0.002 0.000 0.195 157 E C 1.741 178.331 176.600 -0.016 0.000 0.991 157 E CA 0.967 57.361 56.400 -0.010 0.000 0.810 157 E CB -0.112 29.584 29.700 -0.006 0.000 0.742 157 E HN 0.372 nan 8.360 nan 0.000 0.466 158 A N 0.819 123.664 122.820 0.043 0.000 2.123 158 A HA -0.088 4.234 4.320 0.002 0.000 0.214 158 A C 1.924 179.582 177.584 0.123 0.000 1.152 158 A CA 0.827 52.928 52.037 0.107 0.000 0.728 158 A CB -0.001 19.104 19.000 0.175 0.000 0.814 158 A HN 0.066 nan 8.150 nan 0.000 0.464 159 E N 0.314 120.577 120.200 0.106 0.000 2.086 159 E HA -0.051 4.301 4.350 0.002 0.000 0.190 159 E C 2.090 178.702 176.600 0.019 0.000 0.975 159 E CA 1.370 57.849 56.400 0.130 0.000 0.813 159 E CB -0.051 29.713 29.700 0.106 0.000 0.768 159 E HN 0.306 nan 8.360 nan 0.000 0.457 160 K N 0.064 120.444 120.400 -0.032 0.000 1.969 160 K HA -0.017 4.305 4.320 0.002 0.000 0.220 160 K C 1.371 177.873 176.600 -0.163 0.000 1.040 160 K CA 1.100 57.339 56.287 -0.079 0.000 0.981 160 K CB -0.957 31.491 32.500 -0.086 0.000 0.746 160 K HN 0.442 nan 8.250 nan 0.000 0.444 161 M N 0.669 120.109 119.600 -0.267 0.000 2.255 161 M HA -0.033 4.449 4.480 0.002 0.000 0.356 161 M C -0.676 175.290 176.300 -0.557 0.000 1.338 161 M CA 0.957 55.941 55.300 -0.527 0.000 0.962 161 M CB -0.490 31.673 32.600 -0.729 0.000 1.877 161 M HN 0.558 nan 8.290 nan 0.000 0.463 162 F N 0.786 120.545 119.950 -0.317 0.000 2.656 162 F HA -0.293 4.233 4.527 -0.001 0.000 0.381 162 F C 0.819 176.345 175.800 -0.458 0.000 0.603 162 F CA 1.123 58.823 58.000 -0.500 0.000 1.335 162 F CB -2.053 36.340 39.000 -1.012 0.000 1.836 162 F HN 0.653 nan 8.300 nan 0.000 0.290 163 K N 0.000 120.335 120.400 -0.109 0.000 2.780 163 K HA 0.000 4.321 4.320 0.002 0.000 0.191 163 K CA 0.000 56.303 56.287 0.026 0.000 0.838 163 K CB 0.000 32.506 32.500 0.010 0.000 1.064 163 K HN 0.000 nan 8.250 nan 0.000 0.543