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 1anb_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGYTcQEN SVPYQVSLNX XSGYHFcGGS LINDQWVVSA AHcYKSRIQR DATA SEQUENCE LXXGEHNINV LEGNEQFVNA AKIIKHPNFD RKTLNNDIML IKLSSPVKLN DATA SEQUENCE ARVATVALPS XScAPXAGTQ cLISGWGNTL SSGVNEPDLL QcLDAPLLPQ DATA SEQUENCE ADcEASYPGK ITDNMVcVFL EGKDScQGDS GGPVVcNGEX XXXLQGIVEW DATA SEQUENCE GYXGcLPDNP GVYTKVcNYV DWIQDTIAAN 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.114 176.117 -0.005 0.000 1.063 16 I CA 0.000 61.294 61.300 -0.009 0.000 1.566 16 I CB 0.000 37.956 38.000 -0.073 0.000 1.214 17 V N 4.402 124.325 119.914 0.016 0.000 2.383 17 V HA 0.654 4.774 4.120 0.000 0.000 0.275 17 V C 1.196 177.303 176.094 0.021 0.000 1.036 17 V CA 0.560 62.869 62.300 0.015 0.000 0.889 17 V CB 1.013 32.846 31.823 0.017 0.000 0.985 17 V HN 1.143 nan 8.190 nan 0.000 0.459 18 G N 3.608 112.415 108.800 0.011 0.000 2.148 18 G HA2 -0.158 3.802 3.960 0.000 0.000 0.254 18 G HA3 -0.158 3.802 3.960 0.000 0.000 0.254 18 G C 0.524 175.443 174.900 0.032 0.000 0.981 18 G CA 0.114 45.221 45.100 0.011 0.000 0.670 18 G HN 1.271 nan 8.290 nan 0.000 0.528 19 G N -0.628 108.180 108.800 0.014 0.000 2.510 19 G HA2 0.780 4.740 3.960 0.000 0.000 0.280 19 G HA3 0.780 4.740 3.960 0.000 0.000 0.280 19 G C -0.232 174.692 174.900 0.040 0.000 1.386 19 G CA -0.269 44.820 45.100 -0.018 0.000 1.047 19 G HN 1.369 nan 8.290 nan 0.000 0.527 20 Y N -3.443 116.849 120.300 -0.013 0.000 2.581 20 Y HA 0.664 5.214 4.550 -0.000 0.000 0.345 20 Y C -0.145 175.742 175.900 -0.021 0.000 1.036 20 Y CA -1.411 56.681 58.100 -0.013 0.000 1.042 20 Y CB 0.631 39.088 38.460 -0.006 0.000 1.289 20 Y HN 0.406 nan 8.280 nan 0.000 0.471 21 T N 2.800 117.432 114.554 0.131 0.000 2.769 21 T HA 0.208 4.558 4.350 0.000 0.000 0.293 21 T C -0.115 174.684 174.700 0.164 0.000 0.931 21 T CA -0.292 61.850 62.100 0.069 0.000 1.139 21 T CB -0.721 68.204 68.868 0.097 0.000 0.881 21 T HN 0.769 nan 8.240 nan 0.000 0.532 22 c N 4.538 123.168 118.600 0.049 0.000 2.679 22 c HA 0.122 4.692 4.570 0.000 0.000 0.417 22 c C 1.116 175.288 174.090 0.137 0.000 1.302 22 c CA -1.082 55.304 56.329 0.095 0.000 1.973 22 c CB -0.396 42.101 42.510 -0.022 0.000 2.715 22 c HN 0.639 nan 8.230 nan 0.000 0.628 23 Q N 1.801 121.647 119.800 0.077 0.000 2.300 23 Q HA 0.060 4.400 4.340 0.000 0.000 0.280 23 Q C 0.385 176.298 176.000 -0.145 0.000 1.033 23 Q CA 0.480 56.272 55.803 -0.018 0.000 0.903 23 Q CB 0.277 29.016 28.738 0.001 0.000 1.195 23 Q HN 0.841 nan 8.270 nan 0.000 0.386 24 E N 3.696 123.692 120.200 -0.341 0.000 2.585 24 E HA -0.187 4.163 4.350 0.000 0.000 0.252 24 E C -0.366 176.100 176.600 -0.222 0.000 0.981 24 E CA 0.075 56.143 56.400 -0.554 0.000 0.943 24 E CB 0.121 29.476 29.700 -0.576 0.000 0.923 24 E HN 0.471 nan 8.360 nan 0.000 0.486 25 N N 2.558 121.166 118.700 -0.153 0.000 2.747 25 N HA -0.215 4.525 4.740 0.000 0.000 0.249 25 N C 0.428 175.903 175.510 -0.059 0.000 1.107 25 N CA 1.194 54.209 53.050 -0.060 0.000 0.707 25 N CB -1.733 36.732 38.487 -0.036 0.000 1.054 25 N HN 0.599 nan 8.380 nan 0.000 0.555 26 S N -2.169 113.489 115.700 -0.070 0.000 2.501 26 S HA 0.136 4.606 4.470 0.000 0.000 0.220 26 S C 0.789 175.335 174.600 -0.089 0.000 0.997 26 S CA 0.422 58.593 58.200 -0.048 0.000 0.919 26 S CB 0.601 63.789 63.200 -0.020 0.000 0.778 26 S HN 0.066 nan 8.310 nan 0.000 0.523 27 V N 3.617 123.412 119.914 -0.197 0.000 2.326 27 V HA 0.360 4.480 4.120 0.000 0.000 0.254 27 V C -1.761 174.018 176.094 -0.524 0.000 1.022 27 V CA -1.459 60.537 62.300 -0.508 0.000 1.074 27 V CB 0.798 32.312 31.823 -0.515 0.000 1.305 27 V HN 0.277 nan 8.190 nan 0.000 0.506 28 P HA -0.141 nan 4.420 nan 0.000 0.228 28 P C 1.009 178.292 177.300 -0.028 0.000 1.151 28 P CA 1.176 64.217 63.100 -0.098 0.000 0.770 28 P CB 0.090 31.802 31.700 0.020 0.000 0.786 29 Y N -1.415 118.916 120.300 0.051 0.000 2.500 29 Y HA 0.366 4.916 4.550 -0.000 0.000 0.270 29 Y C 1.199 177.141 175.900 0.069 0.000 1.134 29 Y CA -1.038 57.096 58.100 0.056 0.000 1.293 29 Y CB -1.376 37.110 38.460 0.043 0.000 1.063 29 Y HN -0.174 nan 8.280 nan 0.000 0.534 30 Q N 2.856 122.548 119.800 -0.181 0.000 2.289 30 Q HA 0.375 4.715 4.340 0.000 0.000 0.273 30 Q C -0.490 175.594 176.000 0.140 0.000 1.029 30 Q CA -0.185 55.590 55.803 -0.046 0.000 0.896 30 Q CB 1.011 29.623 28.738 -0.210 0.000 1.182 30 Q HN 0.383 nan 8.270 nan 0.000 0.385 31 V N 0.980 121.013 119.914 0.198 0.000 3.001 31 V HA 0.852 4.972 4.120 0.000 0.000 0.314 31 V C -0.867 175.369 176.094 0.237 0.000 1.099 31 V CA -0.616 61.800 62.300 0.194 0.000 0.989 31 V CB 2.212 34.102 31.823 0.112 0.000 1.040 31 V HN 0.716 nan 8.190 nan 0.000 0.434 32 S N 3.859 119.630 115.700 0.117 0.000 2.449 32 S HA 0.658 5.128 4.470 0.000 0.000 0.310 32 S C -0.632 173.880 174.600 -0.147 0.000 1.096 32 S CA -0.752 57.470 58.200 0.037 0.000 1.095 32 S CB 0.653 63.686 63.200 -0.278 0.000 1.007 32 S HN 0.827 nan 8.310 nan 0.000 0.474 33 L N 5.111 126.130 121.223 -0.339 0.000 2.261 33 L HA 0.410 4.750 4.340 0.000 0.000 0.289 33 L C 0.455 176.914 176.870 -0.685 0.000 1.059 33 L CA -0.483 53.982 54.840 -0.626 0.000 0.816 33 L CB 0.386 41.892 42.059 -0.922 0.000 1.191 33 L HN 0.714 nan 8.230 nan 0.000 0.431 38 G N 1.245 109.932 108.800 -0.188 0.000 2.176 38 G HA2 -0.186 3.774 3.960 0.000 0.000 0.253 38 G HA3 -0.186 3.774 3.960 0.000 0.000 0.253 38 G C -0.254 174.725 174.900 0.132 0.000 0.979 38 G CA 0.855 45.940 45.100 -0.025 0.000 0.641 38 G HN 1.886 nan 8.290 nan 0.000 0.530 39 Y N -2.729 117.569 120.300 -0.004 0.000 2.583 39 Y HA 0.622 5.172 4.550 0.000 0.000 0.330 39 Y C -0.531 175.430 175.900 0.102 0.000 1.185 39 Y CA -1.499 56.618 58.100 0.029 0.000 1.107 39 Y CB 0.213 38.693 38.460 0.033 0.000 1.344 39 Y HN 0.393 nan 8.280 nan 0.000 0.463 40 H N 3.921 123.033 119.070 0.071 0.000 2.848 40 H HA 0.203 4.759 4.556 -0.000 0.000 0.317 40 H C -0.611 174.812 175.328 0.159 0.000 1.046 40 H CA 0.808 56.832 56.048 -0.039 0.000 1.470 40 H CB 0.802 30.488 29.762 -0.127 0.000 1.483 40 H HN 0.881 nan 8.280 nan 0.000 0.548 41 F N 2.237 121.761 119.950 -0.710 0.000 2.880 41 F HA 0.408 4.935 4.527 0.000 0.000 0.346 41 F C -0.543 175.017 175.800 -0.400 0.000 1.054 41 F CA -0.691 57.074 58.000 -0.392 0.000 1.151 41 F CB 0.101 38.971 39.000 -0.218 0.000 1.066 41 F HN 0.337 nan 8.300 nan 0.000 0.566 42 c N 0.194 118.124 118.600 -1.118 0.000 3.306 42 c HA 0.791 5.361 4.570 0.000 0.000 0.335 42 c C 0.489 174.386 174.090 -0.322 0.000 1.382 42 c CA -0.453 55.544 56.329 -0.554 0.000 1.254 42 c CB 1.240 43.422 42.510 -0.546 0.000 1.555 42 c HN 0.698 nan 8.230 nan 0.000 0.463 43 G N -0.445 108.330 108.800 -0.042 0.000 2.820 43 G HA2 0.871 4.831 3.960 0.000 0.000 0.291 43 G HA3 0.871 4.831 3.960 0.000 0.000 0.291 43 G C -0.506 174.403 174.900 0.016 0.000 1.323 43 G CA 0.077 45.245 45.100 0.113 0.000 1.055 43 G HN 1.494 nan 8.290 nan 0.000 0.520 44 G N -1.637 107.211 108.800 0.079 0.000 2.506 44 G HA2 0.523 4.483 3.960 0.000 0.000 0.292 44 G HA3 0.523 4.483 3.960 0.000 0.000 0.292 44 G C -1.323 173.658 174.900 0.135 0.000 1.425 44 G CA -0.312 44.831 45.100 0.072 0.000 0.788 44 G HN 0.853 nan 8.290 nan 0.000 0.490 45 S N -0.662 115.123 115.700 0.140 0.000 2.482 45 S HA 0.555 5.025 4.470 0.000 0.000 0.303 45 S C -0.728 173.971 174.600 0.164 0.000 1.091 45 S CA -0.516 57.800 58.200 0.193 0.000 1.057 45 S CB 1.719 65.009 63.200 0.150 0.000 1.031 45 S HN 0.759 nan 8.310 nan 0.000 0.485 46 L N 4.838 126.175 121.223 0.190 0.000 2.283 46 L HA 0.460 4.800 4.340 0.000 0.000 0.287 46 L C 0.522 177.476 176.870 0.140 0.000 1.073 46 L CA 0.052 54.988 54.840 0.159 0.000 0.822 46 L CB 0.007 42.160 42.059 0.157 0.000 1.186 46 L HN 0.812 nan 8.230 nan 0.000 0.436 47 I N 1.412 122.063 120.570 0.135 0.000 3.860 47 I HA 0.412 4.582 4.170 0.000 0.000 0.319 47 I C -0.109 176.065 176.117 0.095 0.000 1.279 47 I CA -0.115 61.241 61.300 0.093 0.000 1.220 47 I CB -0.192 37.851 38.000 0.072 0.000 1.027 47 I HN 0.717 nan 8.210 nan 0.000 0.428 48 N N -0.228 118.558 118.700 0.144 0.000 3.348 48 N HA 0.006 4.746 4.740 0.000 0.000 0.233 48 N C -0.043 175.560 175.510 0.155 0.000 1.440 48 N CA -0.066 53.069 53.050 0.141 0.000 0.887 48 N CB 0.339 38.907 38.487 0.133 0.000 1.410 48 N HN -0.006 nan 8.380 nan 0.000 0.502 49 D N -0.852 119.622 120.400 0.123 0.000 2.357 49 D HA -0.215 4.425 4.640 0.000 0.000 0.216 49 D C 0.576 176.921 176.300 0.075 0.000 0.973 49 D CA 1.491 55.545 54.000 0.090 0.000 0.912 49 D CB 0.108 40.948 40.800 0.068 0.000 0.900 49 D HN 0.726 nan 8.370 nan 0.000 0.501 50 Q N -1.963 117.911 119.800 0.123 0.000 2.103 50 Q HA 0.224 4.564 4.340 0.000 0.000 0.219 50 Q C -1.221 174.624 176.000 -0.258 0.000 0.784 50 Q CA -0.469 55.309 55.803 -0.041 0.000 1.014 50 Q CB 0.645 29.357 28.738 -0.043 0.000 1.183 50 Q HN 0.157 nan 8.270 nan 0.000 0.469 51 W N -0.156 121.148 121.300 0.007 0.000 2.957 51 W HA 0.575 5.235 4.660 -0.000 0.000 0.336 51 W C -1.095 175.434 176.519 0.016 0.000 1.087 51 W CA -0.659 56.688 57.345 0.003 0.000 1.235 51 W CB 1.546 30.999 29.460 -0.013 0.000 1.399 51 W HN -0.322 nan 8.180 nan 0.000 0.480 52 V N 3.888 123.952 119.914 0.250 0.000 2.540 52 V HA 0.534 4.654 4.120 0.000 0.000 0.302 52 V C -0.721 175.486 176.094 0.189 0.000 1.035 52 V CA -1.165 61.236 62.300 0.168 0.000 0.873 52 V CB 1.765 33.638 31.823 0.084 0.000 0.992 52 V HN 0.344 nan 8.190 nan 0.000 0.428 53 V N 4.551 124.554 119.914 0.149 0.000 2.472 53 V HA 0.874 4.994 4.120 0.000 0.000 0.290 53 V C -0.029 176.114 176.094 0.081 0.000 1.037 53 V CA 0.626 63.004 62.300 0.130 0.000 0.908 53 V CB 1.722 33.614 31.823 0.115 0.000 0.985 53 V HN 1.030 nan 8.190 nan 0.000 0.454 54 S N 4.282 120.012 115.700 0.051 0.000 2.880 54 S HA 0.881 5.351 4.470 0.000 0.000 0.308 54 S C -0.614 173.940 174.600 -0.076 0.000 1.195 54 S CA -0.061 58.129 58.200 -0.016 0.000 0.866 54 S CB 1.566 64.740 63.200 -0.044 0.000 1.254 54 S HN 1.581 nan 8.310 nan 0.000 0.571 55 A N 0.541 123.254 122.820 -0.179 0.000 2.305 55 A HA 0.768 5.088 4.320 0.000 0.000 0.322 55 A C 1.002 178.352 177.584 -0.391 0.000 1.187 55 A CA 0.110 51.955 52.037 -0.320 0.000 0.825 55 A CB 0.699 19.368 19.000 -0.552 0.000 1.164 55 A HN 1.297 nan 8.150 nan 0.000 0.498 56 A N 1.301 123.812 122.820 -0.514 0.000 2.019 56 A HA -0.140 4.180 4.320 0.000 0.000 0.219 56 A C 1.700 178.934 177.584 -0.583 0.000 1.164 56 A CA 1.694 53.304 52.037 -0.711 0.000 0.644 56 A CB -0.984 17.233 19.000 -1.305 0.000 0.805 56 A HN 1.070 nan 8.150 nan 0.000 0.449 57 H N -2.184 116.640 119.070 -0.410 0.000 2.561 57 H HA -0.032 4.524 4.556 0.000 0.000 0.278 57 H C 1.299 176.663 175.328 0.061 0.000 1.014 57 H CA 1.239 57.263 56.048 -0.041 0.000 1.211 57 H CB -0.626 29.193 29.762 0.094 0.000 1.365 57 H HN 0.416 nan 8.280 nan 0.000 0.594 58 c N 0.758 119.260 118.600 -0.162 0.000 2.697 58 c HA 0.097 4.667 4.570 0.000 0.000 0.267 58 c C 0.876 175.079 174.090 0.190 0.000 1.278 58 c CA -0.740 55.624 56.329 0.058 0.000 1.708 58 c CB -2.059 40.403 42.510 -0.080 0.000 1.860 58 c HN 0.529 nan 8.230 nan 0.000 0.589 59 Y N 2.990 123.293 120.300 0.005 0.000 2.702 59 Y HA 0.210 4.760 4.550 0.000 0.000 0.336 59 Y C 0.422 176.329 175.900 0.010 0.000 1.235 59 Y CA 1.079 59.188 58.100 0.015 0.000 1.492 59 Y CB 0.174 38.621 38.460 -0.022 0.000 1.308 59 Y HN 0.252 nan 8.280 nan 0.000 0.589 60 K N 2.188 122.105 120.400 -0.805 0.000 2.551 60 K HA 0.181 4.501 4.320 0.000 0.000 0.269 60 K C 0.343 176.405 176.600 -0.896 0.000 0.949 60 K CA -0.110 55.796 56.287 -0.635 0.000 0.849 60 K CB 2.028 34.242 32.500 -0.477 0.000 1.411 60 K HN 0.603 nan 8.250 nan 0.000 0.432 61 S N 0.894 116.319 115.700 -0.458 0.000 2.453 61 S HA -0.003 4.467 4.470 0.000 0.000 0.231 61 S C 0.546 175.032 174.600 -0.190 0.000 1.005 61 S CA 0.478 58.536 58.200 -0.235 0.000 0.949 61 S CB -0.015 63.150 63.200 -0.059 0.000 0.774 61 S HN 0.477 nan 8.310 nan 0.000 0.510 62 R N 0.018 120.392 120.500 -0.210 0.000 2.515 62 R HA 0.673 5.013 4.340 0.000 0.000 0.291 62 R C -1.639 174.569 176.300 -0.154 0.000 1.046 62 R CA -0.231 55.778 56.100 -0.151 0.000 0.914 62 R CB 1.683 31.916 30.300 -0.111 0.000 1.191 62 R HN 0.237 nan 8.270 nan 0.000 0.435 63 I N 1.553 122.056 120.570 -0.111 0.000 2.647 63 I HA 0.339 4.509 4.170 0.000 0.000 0.295 63 I C -0.291 175.788 176.117 -0.063 0.000 1.078 63 I CA -0.749 60.520 61.300 -0.053 0.000 1.048 63 I CB 2.445 40.438 38.000 -0.012 0.000 1.239 63 I HN 0.487 nan 8.210 nan 0.000 0.421 64 Q N 4.793 124.554 119.800 -0.066 0.000 2.576 64 Q HA 0.732 5.072 4.340 0.000 0.000 0.249 64 Q C -1.353 174.575 176.000 -0.119 0.000 1.041 64 Q CA -0.868 54.878 55.803 -0.094 0.000 0.928 64 Q CB 2.164 30.824 28.738 -0.130 0.000 1.302 64 Q HN 0.578 nan 8.270 nan 0.000 0.504 65 R N 0.736 121.199 120.500 -0.062 0.000 2.868 65 R HA 0.285 4.625 4.340 0.000 0.000 0.262 65 R C -1.587 174.786 176.300 0.122 0.000 1.163 65 R CA -0.387 55.739 56.100 0.043 0.000 1.105 65 R CB 0.490 30.657 30.300 -0.222 0.000 1.270 65 R HN 0.402 nan 8.270 nan 0.000 0.437 70 E N -0.014 120.327 120.200 0.236 0.000 2.313 70 E HA 0.446 4.796 4.350 0.000 0.000 0.272 70 E C 0.400 177.292 176.600 0.486 0.000 1.038 70 E CA -0.318 56.252 56.400 0.284 0.000 0.863 70 E CB 2.197 31.961 29.700 0.107 0.000 1.060 70 E HN 0.361 nan 8.360 nan 0.000 0.402 71 H N 2.323 121.593 119.070 0.334 0.000 2.074 71 H HA 0.154 4.710 4.556 0.000 0.000 0.198 71 H C -0.099 175.488 175.328 0.432 0.000 0.938 71 H CA 0.273 56.502 56.048 0.303 0.000 1.125 71 H CB 0.389 30.233 29.762 0.137 0.000 1.195 71 H HN 0.458 nan 8.280 nan 0.000 0.430 72 N N 0.691 119.505 118.700 0.191 0.000 2.500 72 N HA 0.113 4.853 4.740 0.000 0.000 0.236 72 N C 0.261 175.770 175.510 -0.002 0.000 1.022 72 N CA -0.128 52.968 53.050 0.076 0.000 0.935 72 N CB 0.406 38.935 38.487 0.070 0.000 1.147 72 N HN 0.277 nan 8.380 nan 0.000 0.512 73 I N 3.417 123.878 120.570 -0.181 0.000 2.850 73 I HA -0.150 4.020 4.170 0.000 0.000 0.266 73 I C 0.985 176.971 176.117 -0.219 0.000 1.257 73 I CA 0.903 61.936 61.300 -0.446 0.000 1.465 73 I CB -0.103 37.248 38.000 -1.080 0.000 1.091 73 I HN 0.651 nan 8.210 nan 0.000 0.467 74 N N -1.072 117.565 118.700 -0.104 0.000 2.220 74 N HA 0.188 4.928 4.740 0.000 0.000 0.195 74 N C -0.386 175.123 175.510 -0.001 0.000 1.123 74 N CA 0.233 53.255 53.050 -0.047 0.000 0.874 74 N CB 1.323 39.790 38.487 -0.033 0.000 0.995 74 N HN 0.038 nan 8.380 nan 0.000 0.498 75 V N 1.731 121.655 119.914 0.017 0.000 2.656 75 V HA 0.373 4.493 4.120 0.000 0.000 0.307 75 V C -0.040 176.090 176.094 0.060 0.000 1.051 75 V CA -0.786 61.538 62.300 0.040 0.000 0.893 75 V CB 2.917 34.765 31.823 0.041 0.000 0.999 75 V HN -0.006 nan 8.190 nan 0.000 0.426 76 L N 4.111 125.366 121.223 0.054 0.000 2.325 76 L HA 0.352 4.692 4.340 0.000 0.000 0.284 76 L C 0.869 177.756 176.870 0.027 0.000 1.089 76 L CA 0.182 55.047 54.840 0.041 0.000 0.836 76 L CB 0.639 42.712 42.059 0.023 0.000 1.184 76 L HN 0.805 nan 8.230 nan 0.000 0.444 77 E N 1.932 122.151 120.200 0.031 0.000 2.489 77 E HA 0.177 4.527 4.350 0.000 0.000 0.204 77 E C 1.257 177.861 176.600 0.006 0.000 1.006 77 E CA 0.430 56.849 56.400 0.032 0.000 0.936 77 E CB 0.781 30.521 29.700 0.066 0.000 1.002 77 E HN 0.934 nan 8.360 nan 0.000 0.488 78 G N 1.650 110.437 108.800 -0.022 0.000 2.141 78 G HA2 -0.229 3.731 3.960 0.000 0.000 0.231 78 G HA3 -0.229 3.731 3.960 0.000 0.000 0.231 78 G C 0.598 175.470 174.900 -0.048 0.000 0.984 78 G CA 0.237 45.310 45.100 -0.045 0.000 0.660 78 G HN 0.213 nan 8.290 nan 0.000 0.525 79 N N 0.072 118.751 118.700 -0.036 0.000 2.210 79 N HA 0.125 4.865 4.740 0.000 0.000 0.203 79 N C 0.395 175.880 175.510 -0.043 0.000 1.175 79 N CA 0.196 53.231 53.050 -0.024 0.000 0.894 79 N CB 0.534 39.026 38.487 0.009 0.000 1.041 79 N HN 0.550 nan 8.380 nan 0.000 0.506 80 E N 1.443 121.592 120.200 -0.085 0.000 2.437 80 E HA 0.053 4.403 4.350 0.000 0.000 0.263 80 E C -0.199 176.243 176.600 -0.262 0.000 1.030 80 E CA 0.749 57.063 56.400 -0.143 0.000 0.934 80 E CB 0.549 30.045 29.700 -0.341 0.000 0.943 80 E HN 0.091 nan 8.360 nan 0.000 0.444 81 Q N 1.608 121.335 119.800 -0.122 0.000 2.292 81 Q HA 0.404 4.744 4.340 0.000 0.000 0.270 81 Q C -1.367 174.735 176.000 0.169 0.000 1.024 81 Q CA -0.639 55.121 55.803 -0.071 0.000 0.768 81 Q CB 1.234 29.971 28.738 -0.002 0.000 1.250 81 Q HN 0.350 nan 8.270 nan 0.000 0.447 82 F N 1.720 121.655 119.950 -0.025 0.000 2.427 82 F HA 0.572 5.099 4.527 0.000 0.000 0.348 82 F C -0.252 175.527 175.800 -0.036 0.000 1.125 82 F CA -1.286 56.693 58.000 -0.035 0.000 0.989 82 F CB 1.352 40.328 39.000 -0.039 0.000 1.165 82 F HN 0.144 nan 8.300 nan 0.000 0.442 83 V N 3.274 123.269 119.914 0.136 0.000 2.686 83 V HA 0.336 4.456 4.120 0.000 0.000 0.306 83 V C -0.281 175.811 176.094 -0.002 0.000 1.065 83 V CA -1.298 61.028 62.300 0.044 0.000 0.894 83 V CB 2.233 34.068 31.823 0.019 0.000 1.004 83 V HN 0.674 nan 8.190 nan 0.000 0.424 84 N N 2.021 120.710 118.700 -0.019 0.000 2.508 84 N HA 0.513 5.253 4.740 0.000 0.000 0.264 84 N C 0.049 175.516 175.510 -0.071 0.000 1.216 84 N CA -0.136 52.887 53.050 -0.045 0.000 0.943 84 N CB 0.871 39.333 38.487 -0.042 0.000 1.113 84 N HN 0.904 nan 8.380 nan 0.000 0.447 85 A N 0.838 123.609 122.820 -0.082 0.000 2.366 85 A HA 0.523 4.843 4.320 0.000 0.000 0.272 85 A C 0.705 178.226 177.584 -0.104 0.000 1.135 85 A CA -0.309 51.665 52.037 -0.105 0.000 0.804 85 A CB 0.503 19.446 19.000 -0.095 0.000 1.064 85 A HN 0.826 nan 8.150 nan 0.000 0.499 86 A N 2.947 125.687 122.820 -0.133 0.000 1.909 86 A HA 0.315 4.635 4.320 0.000 0.000 0.210 86 A C 0.922 178.453 177.584 -0.087 0.000 1.273 86 A CA 0.804 52.774 52.037 -0.111 0.000 0.654 86 A CB 0.015 18.936 19.000 -0.133 0.000 0.945 86 A HN 0.681 nan 8.150 nan 0.000 0.471 87 K N 0.221 120.547 120.400 -0.123 0.000 2.323 87 K HA 0.655 4.975 4.320 0.000 0.000 0.259 87 K C -1.628 174.963 176.600 -0.015 0.000 0.947 87 K CA -0.033 56.225 56.287 -0.048 0.000 0.819 87 K CB 1.868 34.336 32.500 -0.053 0.000 1.109 87 K HN 0.311 nan 8.250 nan 0.000 0.429 88 I N 5.330 125.952 120.570 0.088 0.000 2.390 88 I HA 0.350 4.520 4.170 0.000 0.000 0.283 88 I C -0.672 175.617 176.117 0.286 0.000 1.016 88 I CA -0.524 60.877 61.300 0.169 0.000 1.151 88 I CB 0.912 38.977 38.000 0.109 0.000 1.293 88 I HN 0.402 nan 8.210 nan 0.000 0.458 89 I N 6.747 127.475 120.570 0.264 0.000 2.382 89 I HA 0.328 4.498 4.170 0.000 0.000 0.285 89 I C -0.084 176.219 176.117 0.310 0.000 1.007 89 I CA -0.682 60.780 61.300 0.269 0.000 1.142 89 I CB 1.041 39.215 38.000 0.290 0.000 1.289 89 I HN 0.470 nan 8.210 nan 0.000 0.453 90 K N 4.077 124.590 120.400 0.188 0.000 2.118 90 K HA 0.281 4.601 4.320 0.000 0.000 0.264 90 K C 0.131 176.799 176.600 0.113 0.000 1.000 90 K CA -0.777 55.565 56.287 0.092 0.000 0.929 90 K CB 0.882 33.338 32.500 -0.074 0.000 1.021 90 K HN 0.499 nan 8.250 nan 0.000 0.463 91 H N 4.135 123.107 119.070 -0.163 0.000 2.964 91 H HA -0.001 4.555 4.556 -0.000 0.000 0.328 91 H C -1.638 173.597 175.328 -0.155 0.000 1.030 91 H CA -1.276 54.456 56.048 -0.527 0.000 1.445 91 H CB 1.080 30.378 29.762 -0.773 0.000 1.449 91 H HN 0.406 nan 8.280 nan 0.000 0.581 92 P HA -0.125 nan 4.420 nan 0.000 0.219 92 P C 0.190 177.429 177.300 -0.100 0.000 1.146 92 P CA 1.304 64.243 63.100 -0.267 0.000 0.808 92 P CB 0.273 31.830 31.700 -0.238 0.000 0.779 93 N N -1.293 117.422 118.700 0.025 0.000 2.313 93 N HA 0.071 4.811 4.740 0.000 0.000 0.207 93 N C -0.037 175.605 175.510 0.220 0.000 1.141 93 N CA -0.495 52.668 53.050 0.189 0.000 0.830 93 N CB -0.521 38.090 38.487 0.207 0.000 1.008 93 N HN 0.020 nan 8.380 nan 0.000 0.481 94 F N 2.135 122.138 119.950 0.087 0.000 2.612 94 F HA -0.019 4.508 4.527 0.000 0.000 0.389 94 F C 0.297 176.087 175.800 -0.015 0.000 1.055 94 F CA -0.364 57.643 58.000 0.012 0.000 1.232 94 F CB 0.316 39.306 39.000 -0.016 0.000 1.044 94 F HN 0.020 nan 8.300 nan 0.000 0.560 95 D N 6.857 126.870 120.400 -0.644 0.000 2.461 95 D HA 0.150 4.790 4.640 0.000 0.000 0.240 95 D C 1.105 176.840 176.300 -0.942 0.000 1.094 95 D CA -0.383 53.248 54.000 -0.614 0.000 0.868 95 D CB 0.696 41.327 40.800 -0.282 0.000 1.062 95 D HN 0.798 nan 8.370 nan 0.000 0.530 96 R N 3.114 122.977 120.500 -1.061 0.000 2.159 96 R HA -0.109 4.231 4.340 0.000 0.000 0.237 96 R C 1.471 177.537 176.300 -0.391 0.000 1.131 96 R CA 0.887 56.541 56.100 -0.744 0.000 0.982 96 R CB 0.337 30.397 30.300 -0.400 0.000 0.868 96 R HN 0.244 nan 8.270 nan 0.000 0.453 97 K N -0.493 119.711 120.400 -0.328 0.000 2.007 97 K HA -0.069 4.251 4.320 0.000 0.000 0.206 97 K C 2.010 178.483 176.600 -0.212 0.000 1.047 97 K CA 1.984 58.137 56.287 -0.223 0.000 0.937 97 K CB -0.076 32.324 32.500 -0.166 0.000 0.718 97 K HN 0.366 nan 8.250 nan 0.000 0.438 98 T N -1.936 112.493 114.554 -0.209 0.000 3.037 98 T HA 0.159 4.509 4.350 0.000 0.000 0.252 98 T C 1.096 175.706 174.700 -0.150 0.000 1.073 98 T CA -0.017 61.989 62.100 -0.157 0.000 1.091 98 T CB 0.122 68.924 68.868 -0.111 0.000 0.935 98 T HN 0.275 nan 8.240 nan 0.000 0.488 99 L N 0.416 121.534 121.223 -0.175 0.000 4.140 99 L HA -0.141 4.199 4.340 0.000 0.000 0.406 99 L C -0.086 176.822 176.870 0.063 0.000 1.175 99 L CA 0.008 54.838 54.840 -0.017 0.000 0.939 99 L CB -2.306 39.712 42.059 -0.069 0.000 2.105 99 L HN 0.418 nan 8.230 nan 0.000 0.803 100 N N 1.395 120.093 118.700 -0.003 0.000 2.514 100 N HA 0.278 5.018 4.740 0.000 0.000 0.277 100 N C 0.677 176.237 175.510 0.083 0.000 1.126 100 N CA 0.819 53.884 53.050 0.026 0.000 0.978 100 N CB 0.399 38.875 38.487 -0.018 0.000 1.106 100 N HN 0.270 nan 8.380 nan 0.000 0.461 101 N N 0.468 119.201 118.700 0.055 0.000 2.747 101 N HA -0.216 4.524 4.740 0.000 0.000 0.249 101 N C -1.442 174.056 175.510 -0.020 0.000 1.107 101 N CA 0.449 53.433 53.050 -0.109 0.000 0.707 101 N CB -0.890 37.505 38.487 -0.153 0.000 1.054 101 N HN 0.601 nan 8.380 nan 0.000 0.555 102 D N 1.390 121.829 120.400 0.065 0.000 2.600 102 D HA 0.290 4.930 4.640 0.000 0.000 0.226 102 D C -0.430 175.742 176.300 -0.214 0.000 1.119 102 D CA 0.338 54.359 54.000 0.035 0.000 1.051 102 D CB -0.096 40.861 40.800 0.261 0.000 1.106 102 D HN 0.442 nan 8.370 nan 0.000 0.491 103 I N 2.057 122.431 120.570 -0.326 0.000 2.722 103 I HA 0.416 4.586 4.170 0.000 0.000 0.295 103 I C -1.612 174.421 176.117 -0.140 0.000 1.161 103 I CA -0.911 60.218 61.300 -0.285 0.000 1.032 103 I CB 1.851 39.541 38.000 -0.517 0.000 1.244 103 I HN 0.118 nan 8.210 nan 0.000 0.421 104 M N 7.683 127.294 119.600 0.019 0.000 2.484 104 M HA 0.557 5.037 4.480 0.000 0.000 0.289 104 M C -2.301 174.156 176.300 0.262 0.000 1.206 104 M CA -0.620 54.779 55.300 0.165 0.000 0.892 104 M CB 2.358 34.988 32.600 0.050 0.000 1.712 104 M HN 0.533 nan 8.290 nan 0.000 0.462 105 L N 4.423 125.853 121.223 0.345 0.000 2.346 105 L HA 0.638 4.978 4.340 0.000 0.000 0.274 105 L C -1.174 175.870 176.870 0.291 0.000 1.007 105 L CA -0.721 54.320 54.840 0.334 0.000 0.818 105 L CB 2.269 44.519 42.059 0.319 0.000 1.284 105 L HN 0.686 nan 8.230 nan 0.000 0.424 106 I N 3.277 123.977 120.570 0.217 0.000 2.411 106 I HA 0.287 4.457 4.170 0.000 0.000 0.284 106 I C -0.276 175.675 176.117 -0.277 0.000 1.012 106 I CA -0.520 60.781 61.300 0.002 0.000 1.119 106 I CB 1.734 39.728 38.000 -0.010 0.000 1.261 106 I HN 0.478 nan 8.210 nan 0.000 0.448 107 K N 7.519 127.495 120.400 -0.706 0.000 2.227 107 K HA 0.512 4.832 4.320 0.000 0.000 0.280 107 K C -0.665 175.545 176.600 -0.649 0.000 1.041 107 K CA -0.534 54.905 56.287 -1.414 0.000 0.905 107 K CB 0.872 32.412 32.500 -1.600 0.000 1.068 107 K HN 0.552 nan 8.250 nan 0.000 0.470 108 L N 2.711 123.627 121.223 -0.512 0.000 2.464 108 L HA 0.035 4.375 4.340 0.000 0.000 0.264 108 L C 1.835 178.568 176.870 -0.228 0.000 1.199 108 L CA -0.188 54.493 54.840 -0.265 0.000 0.818 108 L CB 1.143 43.105 42.059 -0.161 0.000 1.102 108 L HN 0.828 nan 8.230 nan 0.000 0.473 109 S N -0.062 115.552 115.700 -0.144 0.000 2.469 109 S HA -0.056 4.414 4.470 0.000 0.000 0.238 109 S C 0.535 175.084 174.600 -0.085 0.000 0.998 109 S CA 0.562 58.698 58.200 -0.106 0.000 0.957 109 S CB -0.201 62.956 63.200 -0.072 0.000 0.764 109 S HN 0.806 nan 8.310 nan 0.000 0.514 110 S N -0.871 114.780 115.700 -0.081 0.000 2.565 110 S HA 0.604 5.074 4.470 0.000 0.000 0.274 110 S C -3.566 171.006 174.600 -0.046 0.000 1.144 110 S CA -1.463 56.705 58.200 -0.054 0.000 0.849 110 S CB 0.842 64.023 63.200 -0.032 0.000 1.103 110 S HN 0.063 nan 8.310 nan 0.000 0.455 111 P HA 0.291 nan 4.420 nan 0.000 0.269 111 P C -0.005 177.295 177.300 0.000 0.000 1.209 111 P CA -0.444 62.652 63.100 -0.007 0.000 0.776 111 P CB 0.346 32.052 31.700 0.009 0.000 0.876 112 V N -0.095 119.827 119.914 0.013 0.000 2.973 112 V HA 0.451 4.571 4.120 0.000 0.000 0.314 112 V C 0.018 176.125 176.094 0.020 0.000 1.066 112 V CA -0.877 61.434 62.300 0.018 0.000 1.021 112 V CB 0.978 32.820 31.823 0.031 0.000 1.076 112 V HN 0.280 nan 8.190 nan 0.000 0.462 113 K N 2.924 123.334 120.400 0.016 0.000 2.267 113 K HA 0.511 4.831 4.320 0.000 0.000 0.282 113 K C -0.781 175.833 176.600 0.023 0.000 1.078 113 K CA -0.244 56.052 56.287 0.014 0.000 0.903 113 K CB 0.862 33.365 32.500 0.005 0.000 1.111 113 K HN 0.541 nan 8.250 nan 0.000 0.475 114 L N 4.069 125.310 121.223 0.029 0.000 2.397 114 L HA 0.190 4.530 4.340 0.000 0.000 0.271 114 L C 0.896 177.783 176.870 0.028 0.000 1.148 114 L CA 0.100 54.962 54.840 0.036 0.000 0.825 114 L CB 0.080 42.164 42.059 0.042 0.000 1.117 114 L HN 0.924 nan 8.230 nan 0.000 0.456 115 N N 1.335 120.054 118.700 0.031 0.000 3.658 115 N HA 0.229 4.969 4.740 0.000 0.000 0.353 115 N C 0.408 175.934 175.510 0.027 0.000 1.513 115 N CA -0.139 52.925 53.050 0.023 0.000 0.756 115 N CB 0.996 39.492 38.487 0.015 0.000 2.702 115 N HN 0.364 nan 8.380 nan 0.000 0.534 116 A N -0.088 122.744 122.820 0.020 0.000 1.929 116 A HA -0.050 4.270 4.320 0.000 0.000 0.216 116 A C 1.711 179.306 177.584 0.019 0.000 1.176 116 A CA 1.177 53.225 52.037 0.018 0.000 0.628 116 A CB -0.510 18.495 19.000 0.009 0.000 0.816 116 A HN 0.600 nan 8.150 nan 0.000 0.444 117 R N -0.703 119.809 120.500 0.019 0.000 2.509 117 R HA 0.314 4.654 4.340 0.000 0.000 0.300 117 R C -0.910 175.412 176.300 0.036 0.000 0.985 117 R CA 0.206 56.319 56.100 0.020 0.000 1.092 117 R CB -0.392 29.919 30.300 0.018 0.000 1.237 117 R HN 0.189 nan 8.270 nan 0.000 0.546 118 V N 1.021 120.961 119.914 0.043 0.000 2.538 118 V HA 0.657 4.777 4.120 0.000 0.000 0.265 118 V C -0.494 175.640 176.094 0.067 0.000 0.977 118 V CA -0.667 61.667 62.300 0.057 0.000 0.852 118 V CB 1.004 32.858 31.823 0.052 0.000 1.058 118 V HN 0.412 nan 8.190 nan 0.000 0.462 119 A N 2.248 125.123 122.820 0.091 0.000 2.527 119 A HA 0.922 5.242 4.320 0.000 0.000 0.293 119 A C -0.245 177.436 177.584 0.162 0.000 1.117 119 A CA -0.576 51.527 52.037 0.109 0.000 0.723 119 A CB 2.036 21.099 19.000 0.105 0.000 1.313 119 A HN 0.409 nan 8.150 nan 0.000 0.411 120 T N -0.128 114.508 114.554 0.137 0.000 2.874 120 T HA 0.523 4.873 4.350 0.000 0.000 0.281 120 T C -0.648 174.105 174.700 0.088 0.000 0.994 120 T CA -0.057 62.117 62.100 0.124 0.000 1.015 120 T CB 1.093 70.009 68.868 0.080 0.000 1.028 120 T HN 0.977 nan 8.240 nan 0.000 0.523 121 V N 1.447 121.361 119.914 -0.001 0.000 2.735 121 V HA 0.781 4.901 4.120 0.000 0.000 0.310 121 V C -0.225 175.808 176.094 -0.100 0.000 1.061 121 V CA -0.852 61.349 62.300 -0.166 0.000 0.913 121 V CB 1.637 33.152 31.823 -0.514 0.000 1.005 121 V HN 1.095 nan 8.190 nan 0.000 0.428 122 A N 6.080 128.840 122.820 -0.100 0.000 2.407 122 A HA 0.638 4.958 4.320 0.000 0.000 0.248 122 A C -0.216 177.333 177.584 -0.057 0.000 1.082 122 A CA -0.296 51.706 52.037 -0.060 0.000 0.785 122 A CB 0.119 19.089 19.000 -0.050 0.000 1.020 122 A HN 0.864 nan 8.150 nan 0.000 0.489 123 L N 2.924 124.128 121.223 -0.032 0.000 2.436 123 L HA 0.308 4.648 4.340 0.000 0.000 0.265 123 L C -1.745 175.116 176.870 -0.014 0.000 1.168 123 L CA -1.778 53.054 54.840 -0.014 0.000 0.815 123 L CB 0.580 42.638 42.059 -0.002 0.000 1.109 123 L HN 0.521 nan 8.230 nan 0.000 0.462 124 P HA 0.059 nan 4.420 nan 0.000 0.268 124 P C -0.560 176.740 177.300 -0.001 0.000 1.204 124 P CA -0.051 63.047 63.100 -0.003 0.000 0.768 124 P CB 1.089 32.795 31.700 0.011 0.000 0.842 128 c N 2.465 121.064 118.600 -0.001 0.000 2.514 128 c HA 0.795 5.365 4.570 0.000 0.000 0.392 128 c C 1.383 175.472 174.090 -0.002 0.000 1.294 128 c CA 0.250 56.581 56.329 0.002 0.000 1.957 128 c CB -0.535 41.976 42.510 0.002 0.000 2.541 128 c HN 1.043 nan 8.230 nan 0.000 0.569 129 A N 6.867 129.684 122.820 -0.005 0.000 2.425 129 A HA 0.568 4.888 4.320 0.000 0.000 0.249 129 A C -1.568 176.010 177.584 -0.009 0.000 1.084 129 A CA -0.655 51.375 52.037 -0.011 0.000 0.781 129 A CB -0.186 18.802 19.000 -0.020 0.000 1.019 129 A HN 0.765 nan 8.150 nan 0.000 0.490 133 G N 0.511 109.294 108.800 -0.029 0.000 2.218 133 G HA2 -0.031 3.929 3.960 0.000 0.000 0.216 133 G HA3 -0.031 3.929 3.960 0.000 0.000 0.216 133 G C 0.406 175.290 174.900 -0.027 0.000 0.994 133 G CA 0.471 45.556 45.100 -0.025 0.000 0.637 133 G HN 1.608 nan 8.290 nan 0.000 0.505 134 T N 1.032 115.566 114.554 -0.032 0.000 2.907 134 T HA 0.512 4.862 4.350 0.000 0.000 0.298 134 T C 0.155 174.829 174.700 -0.044 0.000 1.017 134 T CA 0.247 62.328 62.100 -0.031 0.000 1.118 134 T CB 1.803 70.652 68.868 -0.032 0.000 0.948 134 T HN 0.357 nan 8.240 nan 0.000 0.531 135 Q N 1.428 121.211 119.800 -0.029 0.000 2.274 135 Q HA 0.445 4.785 4.340 0.000 0.000 0.256 135 Q C -1.119 174.866 176.000 -0.024 0.000 0.927 135 Q CA -0.231 55.558 55.803 -0.023 0.000 0.939 135 Q CB 0.301 29.044 28.738 0.007 0.000 1.201 135 Q HN 0.796 nan 8.270 nan 0.000 0.426 136 c N 2.617 121.192 118.600 -0.042 0.000 2.771 136 c HA 0.737 5.307 4.570 0.000 0.000 0.333 136 c C -1.054 173.030 174.090 -0.011 0.000 1.267 136 c CA -0.988 55.314 56.329 -0.044 0.000 1.721 136 c CB 1.149 43.596 42.510 -0.103 0.000 2.222 136 c HN 0.847 nan 8.230 nan 0.000 0.485 137 L N 2.037 123.261 121.223 0.002 0.000 2.325 137 L HA 0.744 5.084 4.340 0.000 0.000 0.281 137 L C -0.917 175.959 176.870 0.011 0.000 1.004 137 L CA -0.028 54.832 54.840 0.034 0.000 0.823 137 L CB 0.496 42.604 42.059 0.081 0.000 1.236 137 L HN 0.604 nan 8.230 nan 0.000 0.415 138 I N 3.998 124.560 120.570 -0.014 0.000 2.441 138 I HA 0.705 4.875 4.170 0.000 0.000 0.295 138 I C -0.154 175.929 176.117 -0.057 0.000 0.994 138 I CA -0.372 60.920 61.300 -0.014 0.000 1.144 138 I CB 1.933 39.936 38.000 0.005 0.000 1.314 138 I HN 0.737 nan 8.210 nan 0.000 0.445 139 S N 2.966 118.635 115.700 -0.053 0.000 2.595 139 S HA 1.017 5.487 4.470 0.000 0.000 0.281 139 S C -0.446 174.057 174.600 -0.162 0.000 1.117 139 S CA -0.787 57.310 58.200 -0.170 0.000 0.873 139 S CB 2.375 65.439 63.200 -0.228 0.000 1.108 139 S HN 1.195 nan 8.310 nan 0.000 0.477 140 G N -0.402 108.212 108.800 -0.309 0.000 2.321 140 G HA2 0.375 4.335 3.960 0.000 0.000 0.298 140 G HA3 0.375 4.335 3.960 0.000 0.000 0.298 140 G C -1.530 173.166 174.900 -0.339 0.000 1.385 140 G CA -0.831 44.125 45.100 -0.240 0.000 0.856 140 G HN 0.635 nan 8.290 nan 0.000 0.584 141 W N 1.146 122.383 121.300 -0.105 0.000 2.926 141 W HA 0.416 5.076 4.660 -0.000 0.000 0.419 141 W C 1.007 177.507 176.519 -0.033 0.000 0.993 141 W CA -0.226 57.000 57.345 -0.199 0.000 2.025 141 W CB 1.025 30.155 29.460 -0.550 0.000 1.152 141 W HN 0.828 nan 8.180 nan 0.000 0.659 142 G N 1.306 110.221 108.800 0.192 0.000 2.572 142 G HA2 -0.037 3.923 3.960 0.000 0.000 0.261 142 G HA3 -0.037 3.923 3.960 0.000 0.000 0.261 142 G C 0.115 175.078 174.900 0.105 0.000 1.197 142 G CA -0.373 44.834 45.100 0.178 0.000 0.870 142 G HN -0.022 nan 8.290 nan 0.000 0.548 143 N N -0.856 117.899 118.700 0.093 0.000 2.293 143 N HA -0.058 4.682 4.740 0.000 0.000 0.253 143 N C 1.493 177.021 175.510 0.030 0.000 1.248 143 N CA 0.943 54.026 53.050 0.054 0.000 0.845 143 N CB 0.831 39.339 38.487 0.035 0.000 1.073 143 N HN 0.506 nan 8.380 nan 0.000 0.464 144 T N 0.435 115.001 114.554 0.021 0.000 3.054 144 T HA 0.282 4.632 4.350 0.000 0.000 0.255 144 T C 0.650 175.353 174.700 0.005 0.000 1.035 144 T CA -0.179 61.926 62.100 0.008 0.000 0.941 144 T CB -0.203 68.668 68.868 0.005 0.000 1.026 144 T HN 0.277 nan 8.240 nan 0.000 0.533 145 L N 1.216 122.441 121.223 0.003 0.000 2.334 145 L HA 0.542 4.882 4.340 0.000 0.000 0.276 145 L C 1.497 178.360 176.870 -0.011 0.000 1.014 145 L CA -0.824 54.014 54.840 -0.003 0.000 0.815 145 L CB 1.930 43.987 42.059 -0.003 0.000 1.268 145 L HN 0.074 nan 8.230 nan 0.000 0.428 146 S N 0.579 116.272 115.700 -0.011 0.000 2.489 146 S HA -0.022 4.448 4.470 0.000 0.000 0.228 146 S C 0.565 175.149 174.600 -0.027 0.000 0.995 146 S CA 0.647 58.838 58.200 -0.016 0.000 0.934 146 S CB 0.111 63.308 63.200 -0.005 0.000 0.771 146 S HN 0.627 nan 8.310 nan 0.000 0.522 147 S N -0.853 114.834 115.700 -0.022 0.000 2.603 147 S HA 0.581 5.051 4.470 0.000 0.000 0.274 147 S C -0.147 174.442 174.600 -0.018 0.000 1.168 147 S CA 0.223 58.408 58.200 -0.024 0.000 0.963 147 S CB 0.674 63.863 63.200 -0.018 0.000 1.078 147 S HN 1.317 nan 8.310 nan 0.000 0.477 148 G N 2.125 110.912 108.800 -0.021 0.000 2.615 148 G HA2 -0.016 3.944 3.960 0.000 0.000 0.218 148 G HA3 -0.016 3.944 3.960 0.000 0.000 0.218 148 G C -1.284 173.609 174.900 -0.012 0.000 1.339 148 G CA -0.294 44.797 45.100 -0.014 0.000 0.884 148 G HN 1.638 nan 8.290 nan 0.000 0.559 149 V N 0.575 120.487 119.914 -0.004 0.000 2.760 149 V HA 0.749 4.869 4.120 0.000 0.000 0.309 149 V C -0.230 175.871 176.094 0.011 0.000 1.077 149 V CA -0.209 62.093 62.300 0.005 0.000 0.910 149 V CB 2.106 33.934 31.823 0.008 0.000 1.008 149 V HN 1.256 nan 8.190 nan 0.000 0.424 150 N N 2.264 120.975 118.700 0.018 0.000 2.519 150 N HA 0.351 5.091 4.740 0.000 0.000 0.291 150 N C -1.204 174.328 175.510 0.037 0.000 1.107 150 N CA -0.414 52.650 53.050 0.022 0.000 0.904 150 N CB 2.026 40.523 38.487 0.016 0.000 1.500 150 N HN 0.728 nan 8.380 nan 0.000 0.510 151 E N 3.489 123.716 120.200 0.046 0.000 2.146 151 E HA 0.353 4.703 4.350 0.000 0.000 0.282 151 E C -2.073 174.563 176.600 0.059 0.000 0.989 151 E CA -1.831 54.611 56.400 0.069 0.000 0.799 151 E CB 1.223 30.974 29.700 0.085 0.000 1.088 151 E HN 0.478 nan 8.360 nan 0.000 0.397 152 P HA 0.166 nan 4.420 nan 0.000 0.278 152 P C -0.416 176.947 177.300 0.104 0.000 1.258 152 P CA -0.302 62.837 63.100 0.065 0.000 0.811 152 P CB 1.287 33.010 31.700 0.037 0.000 1.063 153 D N -0.408 120.037 120.400 0.076 0.000 2.269 153 D HA 0.108 4.748 4.640 0.000 0.000 0.220 153 D C 0.686 177.072 176.300 0.144 0.000 0.962 153 D CA 0.902 54.942 54.000 0.066 0.000 0.884 153 D CB -0.019 40.794 40.800 0.022 0.000 1.023 153 D HN 0.270 nan 8.370 nan 0.000 0.484 154 L N 1.579 122.816 121.223 0.023 0.000 2.334 154 L HA 0.255 4.595 4.340 0.000 0.000 0.277 154 L C 0.073 176.770 176.870 -0.289 0.000 1.075 154 L CA -1.064 53.648 54.840 -0.214 0.000 0.804 154 L CB 1.208 43.080 42.059 -0.311 0.000 1.174 154 L HN -0.064 nan 8.230 nan 0.000 0.438 155 L N 2.988 123.869 121.223 -0.570 0.000 2.514 155 L HA 0.031 4.372 4.340 0.000 0.000 0.280 155 L C -0.056 176.493 176.870 -0.537 0.000 1.223 155 L CA 0.757 54.989 54.840 -1.014 0.000 0.864 155 L CB 0.161 41.755 42.059 -0.775 0.000 1.118 155 L HN 0.512 nan 8.230 nan 0.000 0.494 156 Q N 3.889 123.374 119.800 -0.525 0.000 2.274 156 Q HA 0.420 4.760 4.340 0.000 0.000 0.260 156 Q C -0.964 174.776 176.000 -0.433 0.000 0.974 156 Q CA -0.388 55.191 55.803 -0.373 0.000 0.876 156 Q CB 1.902 30.477 28.738 -0.271 0.000 1.297 156 Q HN 0.720 nan 8.270 nan 0.000 0.446 157 c N 1.804 120.034 118.600 -0.617 0.000 2.529 157 c HA 0.797 5.367 4.570 0.000 0.000 0.329 157 c C -0.731 172.894 174.090 -0.775 0.000 1.194 157 c CA -0.576 55.288 56.329 -0.774 0.000 1.779 157 c CB 1.478 43.381 42.510 -1.012 0.000 2.322 157 c HN 0.756 nan 8.230 nan 0.000 0.500 158 L N 2.828 123.844 121.223 -0.345 0.000 2.543 158 L HA 0.497 4.837 4.340 0.000 0.000 0.265 158 L C -1.480 175.455 176.870 0.107 0.000 0.945 158 L CA 0.138 54.950 54.840 -0.046 0.000 0.869 158 L CB 1.659 43.716 42.059 -0.003 0.000 1.294 158 L HN 0.628 nan 8.230 nan 0.000 0.405 159 D N 5.007 125.558 120.400 0.252 0.000 2.274 159 D HA 0.712 5.352 4.640 0.000 0.000 0.239 159 D C -0.597 175.839 176.300 0.226 0.000 1.104 159 D CA 0.072 54.199 54.000 0.212 0.000 0.840 159 D CB 2.042 42.980 40.800 0.230 0.000 1.100 159 D HN 0.742 nan 8.370 nan 0.000 0.477 160 A N 3.570 126.436 122.820 0.077 0.000 2.574 160 A HA 0.680 5.000 4.320 0.000 0.000 0.297 160 A C -2.906 174.564 177.584 -0.190 0.000 1.062 160 A CA -1.279 50.694 52.037 -0.106 0.000 0.686 160 A CB 2.446 21.365 19.000 -0.136 0.000 1.285 160 A HN 0.249 nan 8.150 nan 0.000 0.403 161 P HA 0.475 nan 4.420 nan 0.000 0.282 161 P C -0.748 176.432 177.300 -0.201 0.000 1.259 161 P CA -0.539 62.437 63.100 -0.207 0.000 0.826 161 P CB 1.230 32.810 31.700 -0.199 0.000 1.064 162 L N 2.254 123.401 121.223 -0.127 0.000 2.290 162 L HA 0.315 4.656 4.340 0.000 0.000 0.284 162 L C -0.239 176.594 176.870 -0.063 0.000 1.078 162 L CA -0.608 54.178 54.840 -0.090 0.000 0.815 162 L CB 0.002 42.018 42.059 -0.071 0.000 1.162 162 L HN 0.204 nan 8.230 nan 0.000 0.435 163 L N 5.838 127.039 121.223 -0.038 0.000 2.360 163 L HA 0.523 4.863 4.340 0.000 0.000 0.271 163 L C -2.089 174.786 176.870 0.008 0.000 1.057 163 L CA -2.174 52.655 54.840 -0.018 0.000 0.803 163 L CB 0.541 42.598 42.059 -0.003 0.000 1.207 163 L HN 0.461 nan 8.230 nan 0.000 0.445 164 P HA -0.004 nan 4.420 nan 0.000 0.265 164 P C -0.012 177.306 177.300 0.029 0.000 1.193 164 P CA -0.037 63.072 63.100 0.015 0.000 0.765 164 P CB 0.680 32.387 31.700 0.011 0.000 0.823 165 Q N 4.064 123.883 119.800 0.032 0.000 2.133 165 Q HA -0.267 4.073 4.340 0.000 0.000 0.208 165 Q C 2.036 178.061 176.000 0.043 0.000 0.991 165 Q CA 2.602 58.431 55.803 0.043 0.000 0.867 165 Q CB -1.036 27.725 28.738 0.037 0.000 0.911 165 Q HN 0.570 nan 8.270 nan 0.000 0.417 166 A N 0.712 123.549 122.820 0.029 0.000 1.884 166 A HA -0.290 4.030 4.320 0.000 0.000 0.219 166 A C 1.828 179.427 177.584 0.025 0.000 1.197 166 A CA 2.144 54.196 52.037 0.024 0.000 0.637 166 A CB -1.012 17.997 19.000 0.015 0.000 0.827 166 A HN 0.504 nan 8.150 nan 0.000 0.450 167 D N -0.838 119.577 120.400 0.025 0.000 2.144 167 D HA -0.130 4.510 4.640 0.000 0.000 0.199 167 D C 1.988 178.310 176.300 0.038 0.000 0.984 167 D CA 1.250 55.262 54.000 0.020 0.000 0.834 167 D CB -0.874 39.937 40.800 0.019 0.000 0.955 167 D HN 0.483 nan 8.370 nan 0.000 0.465 168 c N 1.482 120.127 118.600 0.076 0.000 2.440 168 c HA -0.172 4.398 4.570 0.000 0.000 0.282 168 c C 2.559 176.744 174.090 0.157 0.000 1.223 168 c CA 1.179 57.597 56.329 0.148 0.000 1.744 168 c CB -0.941 41.656 42.510 0.145 0.000 2.061 168 c HN 0.357 nan 8.230 nan 0.000 0.456 169 E N 0.578 120.845 120.200 0.110 0.000 2.130 169 E HA -0.223 4.127 4.350 0.000 0.000 0.196 169 E C 2.288 178.919 176.600 0.052 0.000 0.998 169 E CA 1.438 57.894 56.400 0.094 0.000 0.806 169 E CB -0.360 29.376 29.700 0.060 0.000 0.738 169 E HN 0.770 nan 8.360 nan 0.000 0.459 170 A N 1.020 123.849 122.820 0.014 0.000 1.969 170 A HA -0.134 4.186 4.320 0.000 0.000 0.218 170 A C 2.305 179.830 177.584 -0.099 0.000 1.169 170 A CA 1.467 53.487 52.037 -0.029 0.000 0.635 170 A CB -0.187 18.797 19.000 -0.026 0.000 0.810 170 A HN 0.122 nan 8.150 nan 0.000 0.445 171 S N -1.848 113.760 115.700 -0.154 0.000 2.414 171 S HA 0.052 4.522 4.470 0.000 0.000 0.227 171 S C -0.153 174.052 174.600 -0.659 0.000 1.022 171 S CA 0.593 58.524 58.200 -0.449 0.000 0.958 171 S CB -0.211 62.671 63.200 -0.531 0.000 0.797 171 S HN 0.603 nan 8.310 nan 0.000 0.493 172 Y N 0.773 121.082 120.300 0.014 0.000 2.584 172 Y HA 0.399 4.949 4.550 0.000 0.000 0.358 172 Y C -2.967 172.943 175.900 0.016 0.000 1.028 172 Y CA -3.136 54.976 58.100 0.021 0.000 1.148 172 Y CB -0.011 38.480 38.460 0.052 0.000 1.126 172 Y HN -0.024 nan 8.280 nan 0.000 0.658 173 P HA -0.009 nan 4.420 nan 0.000 0.255 173 P C 0.994 178.335 177.300 0.068 0.000 1.173 173 P CA 1.800 64.934 63.100 0.056 0.000 0.780 173 P CB 0.255 31.966 31.700 0.019 0.000 0.758 174 G N 3.323 112.159 108.800 0.061 0.000 2.168 174 G HA2 -0.330 3.630 3.960 0.000 0.000 0.257 174 G HA3 -0.330 3.630 3.960 0.000 0.000 0.257 174 G C 0.799 175.730 174.900 0.051 0.000 0.997 174 G CA 0.441 45.569 45.100 0.046 0.000 0.708 174 G HN 0.533 nan 8.290 nan 0.000 0.520 175 K N -1.042 119.406 120.400 0.080 0.000 2.425 175 K HA 0.320 4.640 4.320 0.000 0.000 0.201 175 K C 0.667 177.294 176.600 0.044 0.000 1.128 175 K CA -0.306 56.017 56.287 0.059 0.000 1.000 175 K CB 0.822 33.373 32.500 0.085 0.000 0.961 175 K HN 0.302 nan 8.250 nan 0.000 0.555 176 I N 3.084 123.699 120.570 0.074 0.000 2.352 176 I HA 0.045 4.215 4.170 0.000 0.000 0.290 176 I C 0.972 177.116 176.117 0.044 0.000 1.036 176 I CA -0.017 61.321 61.300 0.063 0.000 1.336 176 I CB 0.377 38.440 38.000 0.104 0.000 1.407 176 I HN 0.133 nan 8.210 nan 0.000 0.497 177 T N 1.640 116.215 114.554 0.035 0.000 2.897 177 T HA 0.245 4.595 4.350 0.000 0.000 0.278 177 T C 0.962 175.682 174.700 0.033 0.000 0.981 177 T CA -0.693 61.423 62.100 0.026 0.000 0.973 177 T CB 1.355 70.234 68.868 0.018 0.000 1.092 177 T HN 0.658 nan 8.240 nan 0.000 0.543 178 D N -0.007 120.405 120.400 0.019 0.000 2.378 178 D HA -0.090 4.550 4.640 0.000 0.000 0.227 178 D C 0.407 176.719 176.300 0.019 0.000 1.012 178 D CA 0.167 54.175 54.000 0.013 0.000 0.905 178 D CB -0.219 40.577 40.800 -0.006 0.000 0.895 178 D HN 0.496 nan 8.370 nan 0.000 0.532 179 N N 0.214 118.941 118.700 0.045 0.000 2.273 179 N HA 0.175 4.915 4.740 0.000 0.000 0.231 179 N C -0.098 175.497 175.510 0.141 0.000 1.134 179 N CA 0.003 53.111 53.050 0.098 0.000 0.856 179 N CB 0.934 39.523 38.487 0.170 0.000 1.068 179 N HN 0.263 nan 8.380 nan 0.000 0.510 180 M N 0.779 120.440 119.600 0.102 0.000 2.465 180 M HA 0.422 4.902 4.480 0.000 0.000 0.316 180 M C -0.912 175.456 176.300 0.113 0.000 1.121 180 M CA -0.789 54.576 55.300 0.108 0.000 0.934 180 M CB 3.341 35.985 32.600 0.074 0.000 1.692 180 M HN -0.274 nan 8.290 nan 0.000 0.444 181 V N 1.940 121.945 119.914 0.152 0.000 2.925 181 V HA 0.571 4.691 4.120 0.000 0.000 0.311 181 V C -1.378 174.852 176.094 0.227 0.000 1.104 181 V CA -0.457 61.934 62.300 0.152 0.000 0.954 181 V CB 2.223 34.116 31.823 0.116 0.000 1.022 181 V HN 1.053 nan 8.190 nan 0.000 0.427 182 c N 4.438 123.152 118.600 0.190 0.000 2.370 182 c HA 0.807 5.377 4.570 0.000 0.000 0.354 182 c C -0.102 174.096 174.090 0.180 0.000 1.218 182 c CA -0.471 56.005 56.329 0.245 0.000 2.154 182 c CB 1.046 43.684 42.510 0.214 0.000 2.391 182 c HN 0.696 nan 8.230 nan 0.000 0.540 183 V N 3.581 123.635 119.914 0.233 0.000 2.498 183 V HA 0.310 4.430 4.120 0.000 0.000 0.283 183 V C -0.901 175.215 176.094 0.036 0.000 1.015 183 V CA -0.222 62.073 62.300 -0.009 0.000 0.867 183 V CB 0.438 32.058 31.823 -0.339 0.000 1.025 183 V HN 0.710 nan 8.190 nan 0.000 0.441 184 F N 4.151 124.146 119.950 0.075 0.000 2.404 184 F HA 0.386 4.913 4.527 -0.000 0.000 0.345 184 F C 1.035 176.865 175.800 0.050 0.000 1.110 184 F CA -0.602 57.431 58.000 0.054 0.000 1.130 184 F CB 1.188 40.215 39.000 0.045 0.000 1.129 184 F HN 0.262 nan 8.300 nan 0.000 0.500 185 L N 2.267 123.604 121.223 0.191 0.000 2.201 185 L HA -0.134 4.206 4.340 0.000 0.000 0.212 185 L C 1.878 178.814 176.870 0.109 0.000 1.105 185 L CA 1.551 56.458 54.840 0.113 0.000 0.775 185 L CB -0.936 41.166 42.059 0.070 0.000 0.913 185 L HN 0.568 nan 8.230 nan 0.000 0.440 186 E N -0.324 119.962 120.200 0.143 0.000 2.216 186 E HA 0.270 4.620 4.350 0.000 0.000 0.192 186 E C 1.004 177.649 176.600 0.074 0.000 0.988 186 E CA 0.597 57.049 56.400 0.087 0.000 0.834 186 E CB -0.287 29.450 29.700 0.061 0.000 0.772 186 E HN 0.263 nan 8.360 nan 0.000 0.479 187 G N 1.633 110.503 108.800 0.116 0.000 3.439 187 G HA2 -0.185 3.775 3.960 0.000 0.000 0.684 187 G HA3 -0.185 3.775 3.960 0.000 0.000 0.684 187 G C -0.906 174.016 174.900 0.037 0.000 1.005 187 G CA -0.422 44.733 45.100 0.093 0.000 0.837 187 G HN 0.122 nan 8.290 nan 0.000 0.470 188 K N 0.648 121.065 120.400 0.029 0.000 7.188 188 K HA -0.057 4.263 4.320 0.000 0.000 0.734 188 K C -0.457 176.268 176.600 0.208 0.000 2.514 188 K CA 1.484 57.820 56.287 0.081 0.000 1.818 188 K CB -0.218 32.284 32.500 0.004 0.000 2.025 188 K HN 1.115 nan 8.250 nan 0.000 0.292 189 D N -0.202 120.290 120.400 0.153 0.000 2.769 189 D HA 0.238 4.878 4.640 0.000 0.000 0.309 189 D C -1.090 175.279 176.300 0.116 0.000 1.315 189 D CA 0.182 54.280 54.000 0.163 0.000 0.780 189 D CB 1.220 42.096 40.800 0.127 0.000 1.312 189 D HN 0.362 nan 8.370 nan 0.000 0.437 190 S N -0.489 115.292 115.700 0.135 0.000 2.672 190 S HA 0.766 5.236 4.470 0.000 0.000 0.276 190 S C 0.009 174.627 174.600 0.030 0.000 1.207 190 S CA -0.474 57.790 58.200 0.105 0.000 1.002 190 S CB 1.487 64.799 63.200 0.186 0.000 0.998 190 S HN 0.662 nan 8.310 nan 0.000 0.542 191 c N 0.802 119.412 118.600 0.016 0.000 3.340 191 c HA 0.492 5.062 4.570 0.000 0.000 0.333 191 c C -1.145 172.949 174.090 0.007 0.000 1.464 191 c CA -0.665 55.646 56.329 -0.029 0.000 1.337 191 c CB 1.337 43.834 42.510 -0.023 0.000 1.740 191 c HN 1.005 nan 8.230 nan 0.000 0.450 192 Q N 1.134 120.928 119.800 -0.011 0.000 2.304 192 Q HA 0.341 4.681 4.340 0.000 0.000 0.301 192 Q C 1.010 177.084 176.000 0.124 0.000 1.063 192 Q CA 1.145 56.986 55.803 0.064 0.000 0.947 192 Q CB -0.231 28.536 28.738 0.048 0.000 1.201 192 Q HN 1.655 nan 8.270 nan 0.000 0.389 193 G N 2.727 111.631 108.800 0.173 0.000 2.213 193 G HA2 -0.223 3.737 3.960 0.000 0.000 0.236 193 G HA3 -0.223 3.737 3.960 0.000 0.000 0.236 193 G C 0.361 175.418 174.900 0.262 0.000 0.991 193 G CA 0.210 45.444 45.100 0.225 0.000 0.629 193 G HN 0.588 nan 8.290 nan 0.000 0.517 194 D N 1.062 121.576 120.400 0.189 0.000 2.346 194 D HA 0.176 4.816 4.640 0.000 0.000 0.206 194 D C 1.489 177.883 176.300 0.157 0.000 1.001 194 D CA 0.894 54.995 54.000 0.168 0.000 0.871 194 D CB 0.065 40.938 40.800 0.122 0.000 0.943 194 D HN 0.486 nan 8.370 nan 0.000 0.518 195 S N -0.183 115.618 115.700 0.169 0.000 2.573 195 S HA 0.296 4.766 4.470 0.000 0.000 0.297 195 S C 1.588 176.222 174.600 0.057 0.000 1.280 195 S CA 0.443 58.755 58.200 0.186 0.000 1.061 195 S CB 0.872 64.309 63.200 0.395 0.000 0.812 195 S HN 0.425 nan 8.310 nan 0.000 0.500 196 G N 1.795 110.603 108.800 0.014 0.000 2.205 196 G HA2 -0.171 3.789 3.960 0.000 0.000 0.261 196 G HA3 -0.171 3.789 3.960 0.000 0.000 0.261 196 G C 0.411 175.331 174.900 0.033 0.000 0.980 196 G CA -0.068 44.999 45.100 -0.054 0.000 0.632 196 G HN 1.238 nan 8.290 nan 0.000 0.533 197 G N 0.622 109.475 108.800 0.089 0.000 2.572 197 G HA2 0.618 4.578 3.960 0.000 0.000 0.261 197 G HA3 0.618 4.578 3.960 0.000 0.000 0.261 197 G C -1.851 173.134 174.900 0.141 0.000 1.197 197 G CA -0.332 44.840 45.100 0.120 0.000 0.870 197 G HN 0.334 nan 8.290 nan 0.000 0.548 198 P HA 0.331 nan 4.420 nan 0.000 0.284 198 P C -0.772 176.589 177.300 0.102 0.000 1.258 198 P CA -0.370 62.814 63.100 0.141 0.000 0.824 198 P CB 2.007 33.850 31.700 0.239 0.000 1.038 199 V N 3.309 123.244 119.914 0.034 0.000 2.462 199 V HA 0.341 4.461 4.120 0.000 0.000 0.288 199 V C -1.208 174.851 176.094 -0.058 0.000 1.020 199 V CA -0.662 61.602 62.300 -0.061 0.000 0.857 199 V CB 1.464 33.138 31.823 -0.249 0.000 1.013 199 V HN 0.185 nan 8.190 nan 0.000 0.431 200 V N 6.310 126.200 119.914 -0.040 0.000 2.398 200 V HA 0.567 4.687 4.120 0.000 0.000 0.286 200 V C 0.009 176.074 176.094 -0.049 0.000 1.026 200 V CA -0.258 61.996 62.300 -0.076 0.000 0.868 200 V CB 1.466 33.217 31.823 -0.120 0.000 0.982 200 V HN 1.034 nan 8.190 nan 0.000 0.443 201 c N 4.267 122.832 118.600 -0.058 0.000 2.441 201 c HA 0.462 5.032 4.570 0.000 0.000 0.318 201 c C 0.600 174.670 174.090 -0.034 0.000 1.222 201 c CA -1.263 55.042 56.329 -0.040 0.000 1.474 201 c CB 0.821 43.304 42.510 -0.045 0.000 2.125 201 c HN 0.944 nan 8.230 nan 0.000 0.479 202 N N 1.777 120.466 118.700 -0.018 0.000 2.689 202 N HA -0.206 4.534 4.740 0.000 0.000 0.263 202 N C 1.160 176.655 175.510 -0.025 0.000 0.987 202 N CA 1.571 54.613 53.050 -0.014 0.000 0.782 202 N CB -0.777 37.703 38.487 -0.012 0.000 0.903 202 N HN 1.579 nan 8.380 nan 0.000 0.547 203 G N -0.645 108.136 108.800 -0.032 0.000 2.212 203 G HA2 -0.328 3.632 3.960 0.000 0.000 0.267 203 G HA3 -0.328 3.632 3.960 0.000 0.000 0.267 203 G C 0.074 174.917 174.900 -0.095 0.000 1.002 203 G CA 1.316 46.382 45.100 -0.057 0.000 0.729 203 G HN 0.688 nan 8.290 nan 0.000 0.517 210 Q N 2.356 122.137 119.800 -0.031 0.000 2.378 210 Q HA 0.543 4.883 4.340 0.000 0.000 0.216 210 Q C 0.550 176.563 176.000 0.022 0.000 0.892 210 Q CA 0.866 56.665 55.803 -0.007 0.000 0.931 210 Q CB 1.740 30.458 28.738 -0.032 0.000 1.086 210 Q HN 0.798 nan 8.270 nan 0.000 0.528 211 G N -0.140 108.669 108.800 0.015 0.000 2.682 211 G HA2 0.681 4.641 3.960 0.000 0.000 0.290 211 G HA3 0.681 4.641 3.960 0.000 0.000 0.290 211 G C -1.438 173.531 174.900 0.115 0.000 1.425 211 G CA -0.598 44.549 45.100 0.077 0.000 0.807 211 G HN 0.014 nan 8.290 nan 0.000 0.482 212 I N 0.386 121.082 120.570 0.209 0.000 2.533 212 I HA 0.284 4.454 4.170 0.000 0.000 0.290 212 I C -0.128 176.188 176.117 0.332 0.000 1.056 212 I CA -1.142 60.278 61.300 0.201 0.000 1.057 212 I CB 2.392 40.447 38.000 0.092 0.000 1.240 212 I HN 0.185 nan 8.210 nan 0.000 0.423 213 V N 4.843 124.941 119.914 0.307 0.000 2.493 213 V HA -0.032 4.088 4.120 0.000 0.000 0.292 213 V C 0.713 176.891 176.094 0.139 0.000 1.016 213 V CA 0.577 63.017 62.300 0.234 0.000 1.097 213 V CB 0.502 32.459 31.823 0.223 0.000 0.947 213 V HN 0.860 nan 8.190 nan 0.000 0.479 214 E N 4.637 124.826 120.200 -0.017 0.000 2.357 214 E HA 0.243 4.593 4.350 0.000 0.000 0.190 214 E C 0.062 176.794 176.600 0.220 0.000 1.022 214 E CA 0.316 56.804 56.400 0.147 0.000 1.068 214 E CB 0.657 30.384 29.700 0.045 0.000 1.465 214 E HN 0.641 nan 8.360 nan 0.000 0.503 215 W N -1.006 120.148 121.300 -0.243 0.000 2.881 215 W HA 0.483 5.143 4.660 -0.000 0.000 0.380 215 W C -1.297 175.063 176.519 -0.264 0.000 1.170 215 W CA 0.123 57.333 57.345 -0.226 0.000 1.171 215 W CB 0.938 30.271 29.460 -0.212 0.000 1.464 215 W HN 0.355 nan 8.180 nan 0.000 0.574 216 G N 1.001 109.475 108.800 -0.544 0.000 2.377 216 G HA2 0.325 4.285 3.960 0.000 0.000 0.297 216 G HA3 0.325 4.285 3.960 0.000 0.000 0.297 216 G C -2.402 172.221 174.900 -0.462 0.000 1.547 216 G CA -0.877 44.016 45.100 -0.345 0.000 0.833 216 G HN 0.660 nan 8.290 nan 0.000 0.583 220 c N 0.618 119.138 118.600 -0.134 0.000 3.235 220 c HA 0.751 5.321 4.570 0.000 0.000 0.198 220 c C -0.531 173.553 174.090 -0.010 0.000 1.527 220 c CA -0.371 55.915 56.329 -0.071 0.000 1.167 220 c CB -1.815 40.643 42.510 -0.087 0.000 1.938 220 c HN 0.643 nan 8.230 nan 0.000 0.593 221 L N 0.796 122.060 121.223 0.068 0.000 4.168 221 L HA 0.193 4.533 4.340 0.000 0.000 0.240 221 L C -2.843 174.077 176.870 0.083 0.000 1.025 221 L CA -0.788 54.100 54.840 0.079 0.000 1.024 221 L CB 1.958 44.092 42.059 0.125 0.000 1.660 221 L HN -0.005 nan 8.230 nan 0.000 0.427 222 P HA 0.159 nan 4.420 nan 0.000 0.266 222 P C -0.298 177.023 177.300 0.034 0.000 1.195 222 P CA 0.557 63.688 63.100 0.052 0.000 0.768 222 P CB 0.409 32.130 31.700 0.035 0.000 0.838 223 D N 0.138 120.550 120.400 0.021 0.000 3.028 223 D HA -0.150 4.490 4.640 0.000 0.000 0.207 223 D C -0.418 175.834 176.300 -0.080 0.000 1.100 223 D CA 0.997 54.977 54.000 -0.034 0.000 0.995 223 D CB -1.607 39.156 40.800 -0.062 0.000 1.108 223 D HN 0.516 nan 8.370 nan 0.000 0.421 224 N N 1.111 119.819 118.700 0.013 0.000 2.813 224 N HA 0.168 4.908 4.740 0.000 0.000 0.282 224 N C -2.607 173.023 175.510 0.199 0.000 1.748 224 N CA -0.806 52.279 53.050 0.059 0.000 0.860 224 N CB 1.630 40.229 38.487 0.186 0.000 1.204 224 N HN 0.116 nan 8.380 nan 0.000 0.490 225 P HA -0.034 nan 4.420 nan 0.000 0.269 225 P C 0.599 178.084 177.300 0.308 0.000 1.211 225 P CA 0.164 63.409 63.100 0.243 0.000 0.781 225 P CB 0.855 32.689 31.700 0.223 0.000 0.877 226 G N 0.317 109.253 108.800 0.227 0.000 2.415 226 G HA2 0.447 4.407 3.960 0.000 0.000 0.269 226 G HA3 0.447 4.407 3.960 0.000 0.000 0.269 226 G C -0.566 174.319 174.900 -0.025 0.000 1.209 226 G CA -0.442 44.681 45.100 0.039 0.000 0.835 226 G HN 0.491 nan 8.290 nan 0.000 0.534 227 V N 2.225 121.953 119.914 -0.310 0.000 2.547 227 V HA 0.844 4.964 4.120 0.000 0.000 0.299 227 V C -1.368 174.417 176.094 -0.516 0.000 1.040 227 V CA -0.954 61.224 62.300 -0.203 0.000 0.913 227 V CB 1.131 32.861 31.823 -0.154 0.000 0.992 227 V HN 0.606 nan 8.190 nan 0.000 0.449 228 Y N 1.734 122.075 120.300 0.068 0.000 2.524 228 Y HA 0.554 5.104 4.550 0.000 0.000 0.347 228 Y C 0.588 176.532 175.900 0.074 0.000 1.005 228 Y CA -0.747 57.398 58.100 0.076 0.000 1.025 228 Y CB 2.346 40.842 38.460 0.060 0.000 1.275 228 Y HN 0.625 nan 8.280 nan 0.000 0.460 229 T N 2.593 117.271 114.554 0.207 0.000 2.851 229 T HA 0.106 4.456 4.350 0.000 0.000 0.298 229 T C -0.028 174.781 174.700 0.182 0.000 0.977 229 T CA -0.558 61.628 62.100 0.143 0.000 1.126 229 T CB 0.198 69.079 68.868 0.021 0.000 0.916 229 T HN 0.350 nan 8.240 nan 0.000 0.529 230 K N 4.090 124.623 120.400 0.221 0.000 2.171 230 K HA 0.178 4.498 4.320 0.000 0.000 0.274 230 K C 1.183 177.956 176.600 0.289 0.000 1.110 230 K CA -0.325 56.084 56.287 0.203 0.000 0.952 230 K CB -0.100 32.491 32.500 0.152 0.000 1.309 230 K HN 0.391 nan 8.250 nan 0.000 0.414 231 V N 3.052 123.099 119.914 0.221 0.000 2.380 231 V HA -0.390 3.730 4.120 0.000 0.000 0.251 231 V C 2.340 178.582 176.094 0.247 0.000 1.063 231 V CA 2.054 64.502 62.300 0.247 0.000 1.055 231 V CB -1.125 30.774 31.823 0.127 0.000 0.657 231 V HN 0.991 nan 8.190 nan 0.000 0.455 232 c N 0.251 118.931 118.600 0.134 0.000 2.413 232 c HA -0.061 4.509 4.570 0.000 0.000 0.292 232 c C 2.062 176.164 174.090 0.021 0.000 1.435 232 c CA 0.607 56.977 56.329 0.069 0.000 1.791 232 c CB -1.779 40.750 42.510 0.031 0.000 1.784 232 c HN 0.582 nan 8.230 nan 0.000 0.548 233 N N -0.331 118.351 118.700 -0.030 0.000 2.398 233 N HA 0.120 4.860 4.740 0.000 0.000 0.188 233 N C 0.278 175.432 175.510 -0.594 0.000 1.122 233 N CA 0.681 53.521 53.050 -0.350 0.000 0.866 233 N CB -0.197 37.947 38.487 -0.572 0.000 0.970 233 N HN 0.795 nan 8.380 nan 0.000 0.462 234 Y N -1.742 118.598 120.300 0.066 0.000 2.672 234 Y HA 0.248 4.798 4.550 -0.000 0.000 0.252 234 Y C 1.714 177.720 175.900 0.176 0.000 1.132 234 Y CA -0.282 57.908 58.100 0.150 0.000 1.228 234 Y CB 0.136 38.702 38.460 0.176 0.000 1.310 234 Y HN -0.237 nan 8.280 nan 0.000 0.549 235 V N 0.443 120.477 119.914 0.199 0.000 2.278 235 V HA -0.368 3.752 4.120 0.000 0.000 0.251 235 V C 1.805 177.958 176.094 0.099 0.000 1.062 235 V CA 2.435 64.808 62.300 0.122 0.000 1.038 235 V CB -0.291 31.570 31.823 0.062 0.000 0.646 235 V HN 0.406 nan 8.190 nan 0.000 0.447 236 D N -1.373 119.089 120.400 0.103 0.000 2.087 236 D HA -0.245 4.395 4.640 0.000 0.000 0.192 236 D C 1.701 178.074 176.300 0.121 0.000 0.993 236 D CA 1.836 55.886 54.000 0.083 0.000 0.828 236 D CB -0.461 40.384 40.800 0.075 0.000 0.968 236 D HN 0.654 nan 8.370 nan 0.000 0.448 237 W N 1.847 123.193 121.300 0.077 0.000 2.302 237 W HA -0.230 4.431 4.660 0.000 0.000 0.320 237 W C 2.254 178.806 176.519 0.055 0.000 1.241 237 W CA 1.628 59.042 57.345 0.115 0.000 1.264 237 W CB -0.566 29.055 29.460 0.268 0.000 1.154 237 W HN -0.091 nan 8.180 nan 0.000 0.483 238 I N 0.367 120.954 120.570 0.028 0.000 2.091 238 I HA -0.437 3.733 4.170 0.000 0.000 0.239 238 I C 2.646 178.523 176.117 -0.401 0.000 1.061 238 I CA 2.121 63.258 61.300 -0.270 0.000 1.317 238 I CB -1.051 36.932 38.000 -0.029 0.000 1.031 238 I HN 0.134 nan 8.210 nan 0.000 0.401 239 Q N 0.503 120.166 119.800 -0.229 0.000 2.014 239 Q HA -0.265 4.075 4.340 0.000 0.000 0.207 239 Q C 1.994 177.823 176.000 -0.285 0.000 0.993 239 Q CA 2.086 57.747 55.803 -0.237 0.000 0.850 239 Q CB -0.254 28.405 28.738 -0.131 0.000 0.916 239 Q HN 0.455 nan 8.270 nan 0.000 0.417 240 D N -0.229 120.029 120.400 -0.237 0.000 2.126 240 D HA -0.156 4.484 4.640 0.000 0.000 0.190 240 D C 1.961 178.069 176.300 -0.320 0.000 1.001 240 D CA 1.813 55.683 54.000 -0.216 0.000 0.841 240 D CB -0.490 40.236 40.800 -0.123 0.000 0.949 240 D HN 0.215 nan 8.370 nan 0.000 0.446 241 T N 0.894 115.125 114.554 -0.538 0.000 2.652 241 T HA -0.106 4.244 4.350 0.000 0.000 0.267 241 T C 2.222 176.597 174.700 -0.540 0.000 1.039 241 T CA 0.741 62.493 62.100 -0.579 0.000 1.153 241 T CB -0.350 67.910 68.868 -1.013 0.000 0.863 241 T HN 0.159 nan 8.240 nan 0.000 0.428 242 I N 1.399 121.511 120.570 -0.764 0.000 2.151 242 I HA -0.273 3.897 4.170 0.000 0.000 0.243 242 I C 2.933 178.764 176.117 -0.478 0.000 1.080 242 I CA 1.379 62.057 61.300 -1.037 0.000 1.339 242 I CB -0.561 36.754 38.000 -1.141 0.000 1.039 242 I HN 0.221 nan 8.210 nan 0.000 0.409 243 A N 0.694 123.317 122.820 -0.328 0.000 1.877 243 A HA -0.156 4.164 4.320 0.000 0.000 0.216 243 A C 2.438 179.965 177.584 -0.094 0.000 1.186 243 A CA 1.869 53.805 52.037 -0.168 0.000 0.620 243 A CB -0.859 18.055 19.000 -0.144 0.000 0.822 243 A HN 0.454 nan 8.150 nan 0.000 0.443 244 A N -0.876 121.878 122.820 -0.110 0.000 2.216 244 A HA 0.073 4.393 4.320 0.000 0.000 0.214 244 A C 0.879 178.465 177.584 0.003 0.000 1.160 244 A CA 0.529 52.534 52.037 -0.053 0.000 0.725 244 A CB -0.331 18.625 19.000 -0.072 0.000 0.784 244 A HN 0.636 nan 8.150 nan 0.000 0.472 245 N N 0.000 118.723 118.700 0.039 0.000 1.763 245 N HA 0.000 4.740 4.740 0.000 0.000 0.220 245 N CA 0.000 53.153 53.050 0.171 0.000 0.885 245 N CB 0.000 38.665 38.487 0.296 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667