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 1y12_1_A DATA FIRST_RESID 2 DATA SEQUENCE AVDXFIKIGD VKGESKDKTH AEEIDVLAWS WGXSQSGSXH XGGGXGAGKV DATA SEQUENCE NVQDLSFTKY IDKSTPNLXX ACSSGKHYPQ AKLTIRKAGG ENQVEYLIIT DATA SEQUENCE LKEVLVSSVS TGGSGGEDRL TENVTLNFAQ VQVDYQPQKA DGAKDGGPVK DATA SEQUENCE YGWNIRQNVQ A 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.611 177.584 0.044 0.000 1.274 2 A CA 0.000 52.058 52.037 0.034 0.000 0.836 2 A CB 0.000 19.017 19.000 0.028 0.000 0.831 3 V N 0.211 120.167 119.914 0.069 0.000 2.843 3 V HA 0.495 4.615 4.120 0.001 0.000 0.305 3 V C -0.013 176.088 176.094 0.012 0.000 1.065 3 V CA -0.108 62.250 62.300 0.097 0.000 1.116 3 V CB 0.454 32.405 31.823 0.214 0.000 0.968 3 V HN 0.756 nan 8.190 nan 0.000 0.487 7 I N 2.055 122.537 120.570 -0.147 0.000 2.569 7 I HA 0.472 4.642 4.170 0.001 0.000 0.290 7 I C -1.508 174.490 176.117 -0.198 0.000 1.088 7 I CA -0.638 60.481 61.300 -0.302 0.000 1.047 7 I CB 1.931 39.538 38.000 -0.656 0.000 1.237 7 I HN 0.646 nan 8.210 nan 0.000 0.421 8 K N 8.311 128.600 120.400 -0.185 0.000 2.339 8 K HA 0.579 4.899 4.320 0.001 0.000 0.264 8 K C -1.498 174.979 176.600 -0.205 0.000 0.986 8 K CA -0.529 55.670 56.287 -0.147 0.000 0.866 8 K CB 1.040 33.485 32.500 -0.092 0.000 1.103 8 K HN 0.554 nan 8.250 nan 0.000 0.441 9 I N 4.768 125.192 120.570 -0.244 0.000 2.355 9 I HA 0.264 4.434 4.170 0.001 0.000 0.288 9 I C 0.990 176.835 176.117 -0.452 0.000 0.999 9 I CA -0.239 60.837 61.300 -0.375 0.000 1.163 9 I CB 1.353 39.083 38.000 -0.450 0.000 1.316 9 I HN 1.012 nan 8.210 nan 0.000 0.454 10 G N 5.938 114.548 108.800 -0.316 0.000 2.634 10 G HA2 -0.296 3.664 3.960 0.001 0.000 0.309 10 G HA3 -0.296 3.664 3.960 0.001 0.000 0.309 10 G C 0.352 175.213 174.900 -0.066 0.000 1.265 10 G CA 0.491 45.533 45.100 -0.097 0.000 0.998 10 G HN 0.658 nan 8.290 nan 0.000 0.551 11 D N 0.484 120.883 120.400 -0.001 0.000 2.388 11 D HA 0.283 4.923 4.640 0.001 0.000 0.221 11 D C 0.796 177.090 176.300 -0.011 0.000 1.133 11 D CA 0.060 54.058 54.000 -0.005 0.000 0.831 11 D CB 0.551 41.365 40.800 0.023 0.000 0.962 11 D HN 0.290 nan 8.370 nan 0.000 0.502 12 V N 2.141 122.023 119.914 -0.052 0.000 2.529 12 V HA -0.018 4.102 4.120 0.001 0.000 0.292 12 V C 0.755 176.831 176.094 -0.030 0.000 1.028 12 V CA -0.071 62.208 62.300 -0.034 0.000 1.074 12 V CB 0.747 32.519 31.823 -0.086 0.000 0.958 12 V HN -0.124 nan 8.190 nan 0.000 0.481 13 K N 4.385 124.784 120.400 -0.001 0.000 2.258 13 K HA 0.473 4.794 4.320 0.001 0.000 0.284 13 K C 0.481 177.094 176.600 0.021 0.000 1.051 13 K CA 0.059 56.348 56.287 0.004 0.000 0.923 13 K CB 1.558 34.063 32.500 0.008 0.000 1.046 13 K HN 0.826 nan 8.250 nan 0.000 0.474 14 G N 1.328 110.144 108.800 0.028 0.000 2.606 14 G HA2 0.212 4.172 3.960 0.001 0.000 0.262 14 G HA3 0.212 4.172 3.960 0.001 0.000 0.262 14 G C -0.194 174.740 174.900 0.057 0.000 1.394 14 G CA -0.372 44.762 45.100 0.056 0.000 1.044 14 G HN 0.577 nan 8.290 nan 0.000 0.553 15 E N -0.408 119.839 120.200 0.079 0.000 2.651 15 E HA 0.185 4.535 4.350 0.001 0.000 0.208 15 E C 0.316 176.965 176.600 0.082 0.000 0.997 15 E CA -0.201 56.239 56.400 0.067 0.000 1.020 15 E CB 0.936 30.671 29.700 0.059 0.000 1.052 15 E HN 0.239 nan 8.360 nan 0.000 0.465 16 S N 1.173 116.937 115.700 0.106 0.000 2.552 16 S HA 0.002 4.472 4.470 0.001 0.000 0.289 16 S C 0.850 175.500 174.600 0.082 0.000 1.304 16 S CA 0.292 58.575 58.200 0.138 0.000 1.063 16 S CB 0.428 63.740 63.200 0.186 0.000 0.848 16 S HN 0.178 nan 8.310 nan 0.000 0.499 17 K N 2.646 123.101 120.400 0.092 0.000 2.399 17 K HA 0.108 4.429 4.320 0.001 0.000 0.204 17 K C -0.182 176.448 176.600 0.050 0.000 1.023 17 K CA -0.194 56.125 56.287 0.053 0.000 1.127 17 K CB 0.158 32.687 32.500 0.047 0.000 0.856 17 K HN 0.645 nan 8.250 nan 0.000 0.514 18 D N 1.315 121.754 120.400 0.065 0.000 2.443 18 D HA -0.063 4.577 4.640 0.001 0.000 0.239 18 D C 1.196 177.465 176.300 -0.052 0.000 1.136 18 D CA 0.286 54.299 54.000 0.022 0.000 0.879 18 D CB 1.036 41.774 40.800 -0.105 0.000 1.195 18 D HN -0.251 nan 8.370 nan 0.000 0.443 19 K N 1.294 121.673 120.400 -0.035 0.000 2.063 19 K HA -0.134 4.186 4.320 0.001 0.000 0.208 19 K C 1.807 178.340 176.600 -0.112 0.000 1.048 19 K CA 2.200 58.455 56.287 -0.054 0.000 0.928 19 K CB -0.498 31.986 32.500 -0.027 0.000 0.713 19 K HN 0.633 nan 8.250 nan 0.000 0.442 20 T N -3.200 111.254 114.554 -0.166 0.000 3.014 20 T HA 0.074 4.424 4.350 0.001 0.000 0.250 20 T C 0.948 175.337 174.700 -0.517 0.000 1.060 20 T CA 0.130 62.055 62.100 -0.291 0.000 1.040 20 T CB -0.172 68.523 68.868 -0.288 0.000 0.971 20 T HN 0.191 nan 8.240 nan 0.000 0.497 21 H N 1.526 120.326 119.070 -0.450 0.000 2.503 21 H HA 0.625 5.182 4.556 0.001 0.000 0.296 21 H C 0.774 175.910 175.328 -0.320 0.000 1.097 21 H CA -0.350 55.384 56.048 -0.522 0.000 1.055 21 H CB -0.074 29.017 29.762 -1.119 0.000 1.580 21 H HN 0.494 nan 8.280 nan 0.000 0.546 22 A N 1.387 124.115 122.820 -0.153 0.000 2.584 22 A HA -0.069 4.251 4.320 0.001 0.000 0.239 22 A C 0.823 178.378 177.584 -0.049 0.000 1.043 22 A CA 0.394 52.385 52.037 -0.076 0.000 0.756 22 A CB -0.152 18.805 19.000 -0.072 0.000 0.963 22 A HN 0.722 nan 8.150 nan 0.000 0.511 23 E N 0.084 120.278 120.200 -0.010 0.000 2.971 23 E HA -0.202 4.149 4.350 0.001 0.000 0.278 23 E C 0.132 176.736 176.600 0.005 0.000 1.009 23 E CA 1.358 57.760 56.400 0.003 0.000 0.862 23 E CB -1.426 28.268 29.700 -0.010 0.000 1.436 23 E HN 0.932 nan 8.360 nan 0.000 0.434 24 E N -0.107 120.103 120.200 0.018 0.000 2.561 24 E HA 0.503 4.853 4.350 0.001 0.000 0.254 24 E C 0.395 177.040 176.600 0.075 0.000 1.213 24 E CA -0.755 55.663 56.400 0.031 0.000 0.995 24 E CB 0.843 30.571 29.700 0.047 0.000 1.233 24 E HN 0.053 nan 8.360 nan 0.000 0.556 25 I N 1.739 122.347 120.570 0.063 0.000 2.331 25 I HA 0.069 4.239 4.170 0.001 0.000 0.292 25 I C -0.246 175.948 176.117 0.129 0.000 0.998 25 I CA -0.464 60.893 61.300 0.096 0.000 1.267 25 I CB 0.804 38.849 38.000 0.076 0.000 1.386 25 I HN 0.178 nan 8.210 nan 0.000 0.476 26 D N 6.196 126.703 120.400 0.178 0.000 2.417 26 D HA 0.103 4.743 4.640 0.001 0.000 0.250 26 D C -0.339 175.981 176.300 0.034 0.000 1.166 26 D CA 0.226 54.304 54.000 0.130 0.000 0.881 26 D CB 1.514 42.445 40.800 0.219 0.000 1.164 26 D HN 0.054 nan 8.370 nan 0.000 0.467 27 V N 4.424 124.287 119.914 -0.084 0.000 2.370 27 V HA 0.125 4.245 4.120 0.001 0.000 0.279 27 V C 1.367 177.428 176.094 -0.054 0.000 1.029 27 V CA -0.415 61.864 62.300 -0.035 0.000 0.870 27 V CB 1.591 33.352 31.823 -0.104 0.000 0.984 27 V HN 0.459 nan 8.190 nan 0.000 0.451 28 L N 3.796 124.996 121.223 -0.038 0.000 2.354 28 L HA 0.547 4.887 4.340 0.001 0.000 0.212 28 L C 0.850 177.725 176.870 0.009 0.000 1.091 28 L CA 0.834 55.627 54.840 -0.078 0.000 0.828 28 L CB 0.166 42.100 42.059 -0.208 0.000 0.973 28 L HN 0.768 nan 8.230 nan 0.000 0.461 29 A N -0.546 122.331 122.820 0.094 0.000 2.597 29 A HA 0.579 4.899 4.320 0.001 0.000 0.292 29 A C -2.250 175.510 177.584 0.293 0.000 1.057 29 A CA -0.570 51.541 52.037 0.124 0.000 0.674 29 A CB 1.003 20.018 19.000 0.027 0.000 1.278 29 A HN 0.181 nan 8.150 nan 0.000 0.416 30 W N 0.385 121.722 121.300 0.062 0.000 3.137 30 W HA 0.779 5.439 4.660 0.000 0.000 0.324 30 W C -0.972 175.615 176.519 0.113 0.000 1.253 30 W CA -0.293 57.120 57.345 0.113 0.000 1.183 30 W CB 0.916 30.435 29.460 0.098 0.000 1.424 30 W HN 1.621 nan 8.180 nan 0.000 0.566 31 S N 0.696 116.517 115.700 0.202 0.000 2.556 31 S HA 0.813 5.283 4.470 0.001 0.000 0.271 31 S C -1.989 172.858 174.600 0.411 0.000 1.135 31 S CA -0.399 57.813 58.200 0.021 0.000 0.858 31 S CB 2.904 66.093 63.200 -0.019 0.000 1.114 31 S HN 0.932 nan 8.310 nan 0.000 0.468 32 W N 0.655 122.015 121.300 0.099 0.000 3.059 32 W HA 0.708 5.369 4.660 0.001 0.000 0.329 32 W C -0.722 175.869 176.519 0.120 0.000 1.246 32 W CA 0.382 57.861 57.345 0.223 0.000 1.190 32 W CB 1.013 30.734 29.460 0.435 0.000 1.423 32 W HN 1.399 nan 8.180 nan 0.000 0.571 36 Q N 0.859 120.583 119.800 -0.127 0.000 2.321 36 Q HA 0.708 5.049 4.340 0.001 0.000 0.270 36 Q C 0.369 176.315 176.000 -0.091 0.000 1.032 36 Q CA -0.034 55.700 55.803 -0.114 0.000 0.784 36 Q CB 2.034 30.694 28.738 -0.131 0.000 1.264 36 Q HN 0.978 nan 8.270 nan 0.000 0.448 37 S N 1.587 117.244 115.700 -0.071 0.000 2.558 37 S HA 0.251 4.722 4.470 0.001 0.000 0.217 37 S C 0.937 175.497 174.600 -0.066 0.000 0.975 37 S CA -0.035 58.127 58.200 -0.062 0.000 0.912 37 S CB -0.167 63.007 63.200 -0.043 0.000 0.776 37 S HN 0.733 nan 8.310 nan 0.000 0.526 38 G N 1.017 109.778 108.800 -0.065 0.000 2.630 38 G HA2 0.409 4.369 3.960 0.001 0.000 0.236 38 G HA3 0.409 4.369 3.960 0.001 0.000 0.236 38 G C -0.307 174.536 174.900 -0.095 0.000 1.248 38 G CA 0.063 45.125 45.100 -0.064 0.000 0.844 38 G HN 0.446 nan 8.290 nan 0.000 0.588 44 G N -1.513 107.296 108.800 0.014 0.000 2.189 44 G HA2 0.435 4.395 3.960 0.001 0.000 0.267 44 G HA3 0.435 4.395 3.960 0.001 0.000 0.267 44 G C 1.880 176.787 174.900 0.011 0.000 0.975 44 G CA 1.122 46.229 45.100 0.012 0.000 0.644 44 G HN 3.006 nan 8.290 nan 0.000 0.537 48 A N 0.088 122.906 122.820 -0.004 0.000 2.401 48 A HA 0.876 5.196 4.320 0.001 0.000 0.259 48 A C 0.968 178.550 177.584 -0.002 0.000 1.103 48 A CA 0.679 52.716 52.037 0.000 0.000 0.789 48 A CB 0.962 19.969 19.000 0.013 0.000 1.035 48 A HN 1.402 nan 8.150 nan 0.000 0.491 49 G N 1.033 109.829 108.800 -0.005 0.000 3.243 49 G HA2 0.707 4.667 3.960 0.001 0.000 0.248 49 G HA3 0.707 4.667 3.960 0.001 0.000 0.248 49 G C -0.728 174.176 174.900 0.007 0.000 1.267 49 G CA -0.505 44.591 45.100 -0.007 0.000 0.906 49 G HN 0.974 nan 8.290 nan 0.000 0.592 50 K N -1.415 118.985 120.400 -0.000 0.000 2.482 50 K HA 0.722 5.042 4.320 0.001 0.000 0.257 50 K C -1.451 175.137 176.600 -0.020 0.000 0.969 50 K CA -0.821 55.477 56.287 0.018 0.000 0.842 50 K CB 2.413 34.940 32.500 0.045 0.000 1.359 50 K HN 0.451 nan 8.250 nan 0.000 0.441 51 V N 1.258 121.155 119.914 -0.028 0.000 2.583 51 V HA 0.182 4.302 4.120 0.001 0.000 0.287 51 V C -0.894 175.180 176.094 -0.032 0.000 1.051 51 V CA -0.299 61.945 62.300 -0.093 0.000 1.010 51 V CB 0.871 32.544 31.823 -0.250 0.000 0.988 51 V HN 0.892 nan 8.190 nan 0.000 0.478 52 N N 4.634 123.300 118.700 -0.056 0.000 2.446 52 N HA 0.473 5.214 4.740 0.001 0.000 0.265 52 N C -1.167 174.317 175.510 -0.044 0.000 0.975 52 N CA -0.448 52.585 53.050 -0.029 0.000 0.928 52 N CB 1.728 40.194 38.487 -0.034 0.000 1.160 52 N HN 0.455 nan 8.380 nan 0.000 0.495 53 V N 3.467 123.388 119.914 0.012 0.000 2.394 53 V HA 0.283 4.403 4.120 0.001 0.000 0.282 53 V C 0.301 176.440 176.094 0.075 0.000 1.031 53 V CA -0.654 61.679 62.300 0.057 0.000 0.881 53 V CB 1.151 33.111 31.823 0.228 0.000 0.982 53 V HN 0.684 nan 8.190 nan 0.000 0.451 54 Q N 2.014 121.867 119.800 0.088 0.000 2.382 54 Q HA 0.228 4.568 4.340 0.001 0.000 0.229 54 Q C -0.529 175.682 176.000 0.351 0.000 1.006 54 Q CA -0.590 55.307 55.803 0.157 0.000 0.916 54 Q CB 0.601 29.408 28.738 0.115 0.000 1.235 54 Q HN 0.624 nan 8.270 nan 0.000 0.512 55 D N 0.802 121.342 120.400 0.234 0.000 2.400 55 D HA 0.083 4.723 4.640 0.001 0.000 0.238 55 D C -0.758 175.863 176.300 0.536 0.000 1.157 55 D CA 0.040 54.210 54.000 0.284 0.000 0.889 55 D CB 0.468 41.374 40.800 0.176 0.000 1.199 55 D HN 0.278 nan 8.370 nan 0.000 0.436 56 L N 1.209 122.763 121.223 0.552 0.000 2.276 56 L HA 0.275 4.616 4.340 0.001 0.000 0.286 56 L C -0.463 176.635 176.870 0.380 0.000 1.061 56 L CA -0.093 55.001 54.840 0.424 0.000 0.807 56 L CB 0.628 42.726 42.059 0.065 0.000 1.177 56 L HN 0.190 nan 8.230 nan 0.000 0.429 57 S N 5.194 121.123 115.700 0.382 0.000 2.509 57 S HA 0.713 5.184 4.470 0.001 0.000 0.297 57 S C -0.783 174.053 174.600 0.393 0.000 1.118 57 S CA -0.459 57.909 58.200 0.279 0.000 1.074 57 S CB 1.218 64.525 63.200 0.178 0.000 1.038 57 S HN 0.512 nan 8.310 nan 0.000 0.498 58 F N -0.982 119.049 119.950 0.133 0.000 2.626 58 F HA 0.786 5.313 4.527 0.001 0.000 0.311 58 F C -0.722 175.110 175.800 0.055 0.000 1.088 58 F CA -0.847 57.227 58.000 0.125 0.000 0.949 58 F CB 0.996 40.052 39.000 0.095 0.000 1.322 58 F HN 0.326 nan 8.300 nan 0.000 0.461 59 T N 2.189 116.814 114.554 0.119 0.000 2.823 59 T HA 0.588 4.939 4.350 0.001 0.000 0.279 59 T C -0.922 173.796 174.700 0.031 0.000 0.998 59 T CA -0.881 61.197 62.100 -0.037 0.000 0.994 59 T CB 1.513 70.357 68.868 -0.039 0.000 0.960 59 T HN 0.852 nan 8.240 nan 0.000 0.448 60 K N 0.865 121.226 120.400 -0.065 0.000 2.509 60 K HA 0.574 4.894 4.320 0.001 0.000 0.266 60 K C -1.514 175.005 176.600 -0.135 0.000 0.987 60 K CA -1.104 55.162 56.287 -0.036 0.000 0.868 60 K CB 1.035 33.638 32.500 0.171 0.000 1.421 60 K HN 0.313 nan 8.250 nan 0.000 0.444 61 Y N 1.219 121.560 120.300 0.069 0.000 2.411 61 Y HA 0.202 4.752 4.550 0.001 0.000 0.333 61 Y C 0.841 176.768 175.900 0.044 0.000 1.186 61 Y CA -0.583 57.545 58.100 0.047 0.000 1.381 61 Y CB 0.381 38.869 38.460 0.046 0.000 1.273 61 Y HN 0.328 nan 8.280 nan 0.000 0.546 62 I N 4.872 125.559 120.570 0.195 0.000 2.741 62 I HA -0.070 4.100 4.170 0.001 0.000 0.288 62 I C -0.106 176.088 176.117 0.128 0.000 1.192 62 I CA 0.780 62.153 61.300 0.122 0.000 1.426 62 I CB -0.116 37.936 38.000 0.086 0.000 1.367 62 I HN 0.725 nan 8.210 nan 0.000 0.563 63 D N 4.840 125.302 120.400 0.104 0.000 2.838 63 D HA 0.100 4.741 4.640 0.001 0.000 0.334 63 D C 0.196 176.538 176.300 0.069 0.000 1.315 63 D CA -0.888 53.166 54.000 0.089 0.000 0.917 63 D CB 0.466 41.336 40.800 0.117 0.000 1.435 63 D HN 0.447 nan 8.370 nan 0.000 0.517 64 K N -0.501 119.934 120.400 0.059 0.000 2.360 64 K HA -0.093 4.227 4.320 0.001 0.000 0.201 64 K C 1.346 177.977 176.600 0.053 0.000 1.046 64 K CA 1.793 58.109 56.287 0.048 0.000 0.945 64 K CB -0.348 32.175 32.500 0.038 0.000 0.750 64 K HN 0.300 nan 8.250 nan 0.000 0.464 65 S N 0.001 115.740 115.700 0.064 0.000 2.461 65 S HA -0.066 4.404 4.470 0.001 0.000 0.228 65 S C 1.745 176.390 174.600 0.075 0.000 1.005 65 S CA 0.935 59.176 58.200 0.068 0.000 0.942 65 S CB -0.487 62.757 63.200 0.073 0.000 0.776 65 S HN 0.324 nan 8.310 nan 0.000 0.514 66 T N 3.872 118.468 114.554 0.071 0.000 2.635 66 T HA -0.049 4.302 4.350 0.001 0.000 0.267 66 T C -0.551 174.185 174.700 0.059 0.000 1.040 66 T CA 1.994 64.132 62.100 0.063 0.000 1.156 66 T CB -1.590 67.311 68.868 0.055 0.000 0.863 66 T HN 0.453 nan 8.240 nan 0.000 0.430 67 P HA -0.007 nan 4.420 nan 0.000 0.217 67 P C 1.322 178.660 177.300 0.063 0.000 1.150 67 P CA 0.806 63.937 63.100 0.050 0.000 0.832 67 P CB -0.104 31.621 31.700 0.042 0.000 0.787 68 N N -0.422 118.325 118.700 0.077 0.000 2.120 68 N HA -0.062 4.679 4.740 0.001 0.000 0.188 68 N C 1.068 176.668 175.510 0.149 0.000 1.024 68 N CA 0.742 53.857 53.050 0.108 0.000 0.852 68 N CB -0.787 37.770 38.487 0.116 0.000 1.003 68 N HN 0.203 nan 8.380 nan 0.000 0.424 73 C N 1.158 120.502 119.300 0.073 0.000 2.413 73 C HA -0.042 4.418 4.460 0.001 0.000 0.276 73 C C 2.892 177.905 174.990 0.038 0.000 1.236 73 C CA 2.511 61.566 59.018 0.062 0.000 1.735 73 C CB -1.045 26.732 27.740 0.061 0.000 2.031 73 C HN 0.603 nan 8.230 nan 0.000 0.474 74 S N 0.846 116.563 115.700 0.030 0.000 2.371 74 S HA -0.129 4.342 4.470 0.001 0.000 0.224 74 S C 2.029 176.636 174.600 0.012 0.000 1.029 74 S CA 1.605 59.817 58.200 0.020 0.000 0.978 74 S CB -0.447 62.764 63.200 0.018 0.000 0.833 74 S HN 0.917 nan 8.310 nan 0.000 0.466 75 S N 0.822 116.524 115.700 0.003 0.000 2.461 75 S HA 0.236 4.706 4.470 0.001 0.000 0.228 75 S C 1.657 176.253 174.600 -0.007 0.000 1.005 75 S CA 0.786 58.980 58.200 -0.009 0.000 0.942 75 S CB -0.601 62.583 63.200 -0.026 0.000 0.776 75 S HN 0.852 nan 8.310 nan 0.000 0.514 76 G N 1.254 110.055 108.800 0.001 0.000 2.160 76 G HA2 -0.272 3.689 3.960 0.001 0.000 0.251 76 G HA3 -0.272 3.689 3.960 0.001 0.000 0.251 76 G C -0.162 174.745 174.900 0.011 0.000 1.008 76 G CA 0.302 45.412 45.100 0.017 0.000 0.724 76 G HN 0.606 nan 8.290 nan 0.000 0.514 77 K N 1.333 121.701 120.400 -0.054 0.000 2.234 77 K HA 0.387 4.708 4.320 0.001 0.000 0.282 77 K C 0.810 177.283 176.600 -0.212 0.000 1.039 77 K CA -0.589 55.617 56.287 -0.135 0.000 0.928 77 K CB 0.567 32.941 32.500 -0.210 0.000 1.039 77 K HN 0.655 nan 8.250 nan 0.000 0.470 78 H N 1.351 120.316 119.070 -0.174 0.000 2.496 78 H HA 0.212 4.769 4.556 0.001 0.000 0.342 78 H C -0.871 174.324 175.328 -0.222 0.000 1.170 78 H CA -0.566 55.398 56.048 -0.141 0.000 1.274 78 H CB 0.465 30.222 29.762 -0.009 0.000 1.538 78 H HN 0.384 nan 8.280 nan 0.000 0.542 79 Y N 0.796 121.157 120.300 0.101 0.000 2.376 79 Y HA 0.196 4.747 4.550 0.001 0.000 0.325 79 Y C -1.387 174.585 175.900 0.120 0.000 1.199 79 Y CA -2.432 55.692 58.100 0.040 0.000 1.206 79 Y CB 1.004 39.489 38.460 0.042 0.000 1.229 79 Y HN 0.462 nan 8.280 nan 0.000 0.480 80 P HA -0.157 nan 4.420 nan 0.000 0.216 80 P C -0.446 176.933 177.300 0.132 0.000 1.153 80 P CA 1.357 64.558 63.100 0.169 0.000 0.848 80 P CB 0.440 32.198 31.700 0.097 0.000 0.787 81 Q N -1.532 118.329 119.800 0.102 0.000 2.377 81 Q HA 0.650 4.991 4.340 0.001 0.000 0.279 81 Q C -2.086 173.891 176.000 -0.039 0.000 1.049 81 Q CA -1.093 54.721 55.803 0.017 0.000 0.825 81 Q CB 2.193 30.921 28.738 -0.018 0.000 1.401 81 Q HN -0.041 nan 8.270 nan 0.000 0.404 82 A N 2.899 125.654 122.820 -0.107 0.000 2.393 82 A HA 0.688 5.008 4.320 0.001 0.000 0.306 82 A C -1.663 175.781 177.584 -0.234 0.000 1.050 82 A CA -0.634 51.292 52.037 -0.184 0.000 0.724 82 A CB 1.823 20.706 19.000 -0.195 0.000 1.248 82 A HN 0.555 nan 8.150 nan 0.000 0.424 83 K N 2.502 122.760 120.400 -0.237 0.000 2.502 83 K HA 0.534 4.855 4.320 0.001 0.000 0.254 83 K C -1.893 174.532 176.600 -0.292 0.000 0.947 83 K CA -0.632 55.509 56.287 -0.243 0.000 0.834 83 K CB 1.306 33.710 32.500 -0.160 0.000 1.112 83 K HN 0.620 nan 8.250 nan 0.000 0.427 84 L N 3.750 124.744 121.223 -0.382 0.000 2.264 84 L HA 0.432 4.772 4.340 0.001 0.000 0.289 84 L C -1.074 175.557 176.870 -0.398 0.000 1.044 84 L CA 0.412 54.976 54.840 -0.460 0.000 0.807 84 L CB 1.610 43.276 42.059 -0.654 0.000 1.192 84 L HN 0.563 nan 8.230 nan 0.000 0.425 85 T N 6.574 120.935 114.554 -0.322 0.000 2.779 85 T HA 0.595 4.945 4.350 0.001 0.000 0.280 85 T C -0.416 174.113 174.700 -0.285 0.000 0.987 85 T CA -0.299 61.649 62.100 -0.253 0.000 0.966 85 T CB 0.971 69.739 68.868 -0.166 0.000 0.933 85 T HN 0.326 nan 8.240 nan 0.000 0.442 86 I N 3.315 123.694 120.570 -0.319 0.000 2.362 86 I HA 0.498 4.669 4.170 0.001 0.000 0.289 86 I C 0.210 176.202 176.117 -0.208 0.000 0.994 86 I CA -0.755 60.362 61.300 -0.306 0.000 1.158 86 I CB 1.398 39.149 38.000 -0.415 0.000 1.315 86 I HN 0.500 nan 8.210 nan 0.000 0.451 87 R N 4.582 125.099 120.500 0.028 0.000 2.562 87 R HA 0.392 4.732 4.340 0.001 0.000 0.298 87 R C -0.349 176.129 176.300 0.297 0.000 0.961 87 R CA -0.833 55.385 56.100 0.196 0.000 0.881 87 R CB 1.634 32.058 30.300 0.206 0.000 1.159 87 R HN 0.367 nan 8.270 nan 0.000 0.450 88 K N 1.932 122.521 120.400 0.315 0.000 2.485 88 K HA 0.051 4.371 4.320 0.001 0.000 0.277 88 K C -0.170 176.487 176.600 0.096 0.000 0.990 88 K CA 0.213 56.575 56.287 0.126 0.000 0.994 88 K CB 0.727 33.218 32.500 -0.016 0.000 0.906 88 K HN 0.766 nan 8.250 nan 0.000 0.488 89 A N 1.036 123.893 122.820 0.062 0.000 2.561 89 A HA 0.347 4.668 4.320 0.001 0.000 0.234 89 A C 1.235 178.848 177.584 0.048 0.000 1.055 89 A CA 1.108 53.177 52.037 0.054 0.000 0.756 89 A CB -0.307 18.714 19.000 0.035 0.000 0.986 89 A HN 0.894 nan 8.150 nan 0.000 0.505 90 G N 0.198 109.032 108.800 0.056 0.000 2.318 90 G HA2 0.480 4.440 3.960 0.001 0.000 0.172 90 G HA3 0.480 4.440 3.960 0.001 0.000 0.172 90 G C 1.275 176.210 174.900 0.058 0.000 1.002 90 G CA 0.626 45.755 45.100 0.048 0.000 0.697 90 G HN 3.064 nan 8.290 nan 0.000 0.483 91 G N 0.108 108.958 108.800 0.082 0.000 2.373 91 G HA2 0.392 4.352 3.960 0.001 0.000 0.634 91 G HA3 0.392 4.352 3.960 0.001 0.000 0.634 91 G C 0.492 175.448 174.900 0.094 0.000 1.267 91 G CA 0.599 45.753 45.100 0.089 0.000 1.008 91 G HN 1.176 nan 8.290 nan 0.000 0.497 92 E N 0.177 120.422 120.200 0.074 0.000 2.427 92 E HA -0.040 4.311 4.350 0.001 0.000 0.196 92 E C 1.383 178.007 176.600 0.041 0.000 1.028 92 E CA 1.197 57.634 56.400 0.061 0.000 0.864 92 E CB -0.185 29.526 29.700 0.019 0.000 0.813 92 E HN 0.339 nan 8.360 nan 0.000 0.514 93 N N 0.893 119.614 118.700 0.035 0.000 2.446 93 N HA -0.027 4.713 4.740 0.001 0.000 0.179 93 N C 0.500 176.031 175.510 0.034 0.000 1.054 93 N CA 0.393 53.458 53.050 0.025 0.000 0.905 93 N CB 0.061 38.558 38.487 0.017 0.000 0.973 93 N HN 0.214 nan 8.380 nan 0.000 0.448 94 Q N 0.408 120.238 119.800 0.051 0.000 2.492 94 Q HA 0.115 4.455 4.340 0.001 0.000 0.238 94 Q C 0.042 176.084 176.000 0.070 0.000 1.045 94 Q CA -0.099 55.738 55.803 0.057 0.000 0.934 94 Q CB 0.981 29.761 28.738 0.070 0.000 1.276 94 Q HN -0.089 nan 8.270 nan 0.000 0.521 95 V N 1.928 121.881 119.914 0.065 0.000 2.508 95 V HA -0.021 4.100 4.120 0.001 0.000 0.281 95 V C 0.548 176.722 176.094 0.134 0.000 1.041 95 V CA 0.105 62.448 62.300 0.071 0.000 1.016 95 V CB 0.351 32.197 31.823 0.038 0.000 0.984 95 V HN 0.611 nan 8.190 nan 0.000 0.478 96 E N 4.414 124.670 120.200 0.094 0.000 1.814 96 E HA 0.063 4.414 4.350 0.001 0.000 0.264 96 E C 0.197 176.797 176.600 0.001 0.000 1.179 96 E CA -0.026 56.413 56.400 0.065 0.000 0.972 96 E CB 0.107 29.838 29.700 0.053 0.000 1.077 96 E HN 0.873 nan 8.360 nan 0.000 0.417 97 Y N 1.824 122.061 120.300 -0.104 0.000 2.519 97 Y HA 0.242 4.792 4.550 0.001 0.000 0.287 97 Y C 0.207 175.958 175.900 -0.249 0.000 1.128 97 Y CA -0.380 57.571 58.100 -0.249 0.000 1.282 97 Y CB 0.396 38.676 38.460 -0.301 0.000 1.027 97 Y HN 0.248 nan 8.280 nan 0.000 0.551 98 L N 1.777 122.619 121.223 -0.635 0.000 2.441 98 L HA 0.570 4.910 4.340 0.001 0.000 0.270 98 L C -1.682 175.007 176.870 -0.302 0.000 0.973 98 L CA -1.136 53.477 54.840 -0.377 0.000 0.842 98 L CB 1.667 43.492 42.059 -0.391 0.000 1.239 98 L HN 0.155 nan 8.230 nan 0.000 0.406 99 I N 6.272 126.734 120.570 -0.180 0.000 2.447 99 I HA 0.459 4.629 4.170 0.001 0.000 0.287 99 I C -0.721 175.287 176.117 -0.181 0.000 1.023 99 I CA -0.369 60.819 61.300 -0.188 0.000 1.083 99 I CB 1.806 39.733 38.000 -0.121 0.000 1.245 99 I HN 0.448 nan 8.210 nan 0.000 0.434 100 I N 5.585 125.983 120.570 -0.288 0.000 2.355 100 I HA 0.350 4.521 4.170 0.001 0.000 0.288 100 I C -0.380 175.525 176.117 -0.353 0.000 0.999 100 I CA -0.264 60.839 61.300 -0.328 0.000 1.163 100 I CB 1.738 39.439 38.000 -0.498 0.000 1.316 100 I HN 0.481 nan 8.210 nan 0.000 0.454 101 T N 7.370 121.751 114.554 -0.288 0.000 2.779 101 T HA 0.613 4.964 4.350 0.001 0.000 0.280 101 T C -0.238 174.268 174.700 -0.324 0.000 0.987 101 T CA -0.499 61.442 62.100 -0.265 0.000 0.966 101 T CB 1.181 69.951 68.868 -0.164 0.000 0.933 101 T HN 0.275 nan 8.240 nan 0.000 0.442 102 L N 3.185 124.191 121.223 -0.362 0.000 2.329 102 L HA 0.614 4.954 4.340 0.001 0.000 0.279 102 L C 0.136 176.921 176.870 -0.143 0.000 1.014 102 L CA -0.941 53.653 54.840 -0.411 0.000 0.814 102 L CB 1.604 43.259 42.059 -0.672 0.000 1.257 102 L HN 0.353 nan 8.230 nan 0.000 0.424 103 K N 2.632 123.019 120.400 -0.022 0.000 2.324 103 K HA 0.405 4.726 4.320 0.001 0.000 0.253 103 K C -1.068 175.601 176.600 0.115 0.000 0.932 103 K CA -0.805 55.509 56.287 0.044 0.000 0.799 103 K CB 1.794 34.307 32.500 0.022 0.000 1.154 103 K HN 0.468 nan 8.250 nan 0.000 0.425 104 E N 0.249 120.528 120.200 0.132 0.000 2.689 104 E HA -0.131 4.220 4.350 0.001 0.000 0.165 104 E C -1.109 175.600 176.600 0.182 0.000 1.609 104 E CA 0.358 56.836 56.400 0.130 0.000 0.674 104 E CB -1.534 28.144 29.700 -0.038 0.000 1.103 104 E HN 0.262 nan 8.360 nan 0.000 0.373 105 V N 2.812 122.896 119.914 0.285 0.000 2.384 105 V HA 0.427 4.547 4.120 0.001 0.000 0.287 105 V C 0.402 176.700 176.094 0.341 0.000 1.020 105 V CA -0.843 61.643 62.300 0.310 0.000 0.850 105 V CB 1.611 33.596 31.823 0.271 0.000 0.987 105 V HN 0.383 nan 8.190 nan 0.000 0.436 106 L N 5.537 126.921 121.223 0.268 0.000 2.309 106 L HA 0.552 4.892 4.340 0.001 0.000 0.282 106 L C -0.042 176.965 176.870 0.229 0.000 1.036 106 L CA -0.059 54.910 54.840 0.215 0.000 0.806 106 L CB 2.015 44.156 42.059 0.137 0.000 1.220 106 L HN 0.468 nan 8.230 nan 0.000 0.429 107 V N 4.243 124.290 119.914 0.221 0.000 2.370 107 V HA 0.129 4.250 4.120 0.001 0.000 0.257 107 V C 1.191 177.362 176.094 0.128 0.000 1.064 107 V CA 0.497 62.915 62.300 0.196 0.000 0.975 107 V CB 0.332 32.281 31.823 0.209 0.000 1.067 107 V HN 1.015 nan 8.190 nan 0.000 0.485 108 S N 2.744 118.514 115.700 0.117 0.000 2.470 108 S HA 0.082 4.553 4.470 0.001 0.000 0.225 108 S C 0.761 175.396 174.600 0.058 0.000 1.006 108 S CA 0.348 58.597 58.200 0.081 0.000 0.934 108 S CB 0.101 63.348 63.200 0.079 0.000 0.778 108 S HN 0.978 nan 8.310 nan 0.000 0.517 109 S N -0.668 115.063 115.700 0.051 0.000 2.567 109 S HA 0.684 5.154 4.470 0.001 0.000 0.270 109 S C -1.514 173.087 174.600 0.001 0.000 1.152 109 S CA -0.787 57.428 58.200 0.024 0.000 0.835 109 S CB 1.666 64.876 63.200 0.016 0.000 1.115 109 S HN 0.297 nan 8.310 nan 0.000 0.459 110 V N 1.728 121.638 119.914 -0.007 0.000 2.623 110 V HA 0.724 4.844 4.120 0.001 0.000 0.304 110 V C -0.760 175.319 176.094 -0.026 0.000 1.054 110 V CA -0.507 61.775 62.300 -0.030 0.000 0.882 110 V CB 1.978 33.796 31.823 -0.009 0.000 1.002 110 V HN 0.984 nan 8.190 nan 0.000 0.424 111 S N 2.715 118.389 115.700 -0.044 0.000 2.707 111 S HA 0.695 5.165 4.470 0.001 0.000 0.312 111 S C -0.280 174.301 174.600 -0.032 0.000 1.116 111 S CA -0.458 57.724 58.200 -0.030 0.000 1.078 111 S CB 1.804 64.986 63.200 -0.030 0.000 0.997 111 S HN 0.833 nan 8.310 nan 0.000 0.477 112 T N 1.902 116.447 114.554 -0.016 0.000 2.888 112 T HA 0.955 5.306 4.350 0.001 0.000 0.288 112 T C -0.045 174.656 174.700 0.000 0.000 1.063 112 T CA 0.247 62.342 62.100 -0.008 0.000 1.010 112 T CB 1.517 70.385 68.868 -0.000 0.000 1.214 112 T HN 1.058 nan 8.240 nan 0.000 0.533 113 G N -0.722 108.083 108.800 0.008 0.000 2.359 113 G HA2 0.444 4.405 3.960 0.001 0.000 0.293 113 G HA3 0.444 4.405 3.960 0.001 0.000 0.293 113 G C -0.749 174.162 174.900 0.018 0.000 1.300 113 G CA -0.122 44.984 45.100 0.011 0.000 0.888 113 G HN 1.049 nan 8.290 nan 0.000 0.541 114 G N -1.015 107.795 108.800 0.017 0.000 2.723 114 G HA2 0.636 4.596 3.960 0.001 0.000 0.295 114 G HA3 0.636 4.596 3.960 0.001 0.000 0.295 114 G C 0.731 175.641 174.900 0.017 0.000 1.464 114 G CA 1.025 46.138 45.100 0.021 0.000 1.012 114 G HN 1.746 nan 8.290 nan 0.000 0.522 115 S N 1.169 116.879 115.700 0.018 0.000 2.527 115 S HA 0.478 4.948 4.470 0.001 0.000 0.222 115 S C 1.240 175.848 174.600 0.014 0.000 0.985 115 S CA 0.552 58.760 58.200 0.014 0.000 0.921 115 S CB -0.079 63.129 63.200 0.013 0.000 0.772 115 S HN 2.363 nan 8.310 nan 0.000 0.529 116 G N -0.388 108.421 108.800 0.016 0.000 2.788 116 G HA2 0.437 4.397 3.960 0.001 0.000 0.686 116 G HA3 0.437 4.397 3.960 0.001 0.000 0.686 116 G C 0.542 175.452 174.900 0.016 0.000 1.147 116 G CA -0.289 44.820 45.100 0.015 0.000 0.755 116 G HN 1.609 nan 8.290 nan 0.000 0.634 117 G N 0.147 108.956 108.800 0.015 0.000 2.155 117 G HA2 -0.177 3.783 3.960 0.001 0.000 0.257 117 G HA3 -0.177 3.783 3.960 0.001 0.000 0.257 117 G C 0.211 175.123 174.900 0.021 0.000 0.983 117 G CA 1.364 46.473 45.100 0.016 0.000 0.676 117 G HN 1.246 nan 8.290 nan 0.000 0.528 118 E N 0.422 120.637 120.200 0.025 0.000 2.197 118 E HA 0.373 4.724 4.350 0.001 0.000 0.281 118 E C 0.748 177.366 176.600 0.030 0.000 0.995 118 E CA -0.173 56.248 56.400 0.035 0.000 0.808 118 E CB 0.864 30.591 29.700 0.046 0.000 1.093 118 E HN 0.333 nan 8.360 nan 0.000 0.394 119 D N 3.118 123.535 120.400 0.028 0.000 2.289 119 D HA -0.079 4.562 4.640 0.001 0.000 0.207 119 D C 0.124 176.426 176.300 0.003 0.000 0.966 119 D CA 0.590 54.597 54.000 0.011 0.000 0.868 119 D CB 0.318 41.119 40.800 0.002 0.000 0.943 119 D HN 0.170 nan 8.370 nan 0.000 0.514 120 R N 0.117 120.636 120.500 0.031 0.000 2.514 120 R HA 0.382 4.723 4.340 0.001 0.000 0.296 120 R C -1.186 175.206 176.300 0.152 0.000 1.012 120 R CA -0.983 55.141 56.100 0.039 0.000 0.897 120 R CB 1.806 32.049 30.300 -0.095 0.000 1.184 120 R HN -0.066 nan 8.270 nan 0.000 0.440 121 L N 2.155 123.456 121.223 0.131 0.000 2.417 121 L HA 0.347 4.687 4.340 0.001 0.000 0.268 121 L C 0.840 177.819 176.870 0.182 0.000 1.158 121 L CA 0.411 55.326 54.840 0.126 0.000 0.819 121 L CB 1.238 43.343 42.059 0.077 0.000 1.112 121 L HN 0.750 nan 8.230 nan 0.000 0.458 122 T N -0.403 114.213 114.554 0.104 0.000 2.930 122 T HA 0.882 5.232 4.350 0.001 0.000 0.290 122 T C -0.732 173.969 174.700 0.002 0.000 1.052 122 T CA -0.881 61.243 62.100 0.040 0.000 1.017 122 T CB 2.313 71.158 68.868 -0.038 0.000 1.137 122 T HN 0.654 nan 8.240 nan 0.000 0.511 123 E N 0.682 120.859 120.200 -0.039 0.000 2.413 123 E HA 0.474 4.824 4.350 0.001 0.000 0.277 123 E C -1.567 174.954 176.600 -0.131 0.000 0.958 123 E CA -1.201 55.162 56.400 -0.062 0.000 0.779 123 E CB 1.335 31.009 29.700 -0.044 0.000 1.278 123 E HN 0.443 nan 8.360 nan 0.000 0.456 124 N N 0.508 119.125 118.700 -0.140 0.000 2.400 124 N HA 0.455 5.195 4.740 0.001 0.000 0.288 124 N C -1.132 174.215 175.510 -0.271 0.000 1.024 124 N CA -0.516 52.410 53.050 -0.207 0.000 0.894 124 N CB 2.114 40.531 38.487 -0.117 0.000 1.173 124 N HN 0.313 nan 8.380 nan 0.000 0.487 125 V N 0.751 120.360 119.914 -0.508 0.000 2.680 125 V HA 0.604 4.724 4.120 0.001 0.000 0.309 125 V C 0.165 176.091 176.094 -0.280 0.000 1.052 125 V CA -0.745 61.276 62.300 -0.465 0.000 0.908 125 V CB 1.958 33.329 31.823 -0.754 0.000 1.001 125 V HN 0.829 nan 8.190 nan 0.000 0.431 126 T N 2.481 117.006 114.554 -0.048 0.000 2.887 126 T HA 0.834 5.185 4.350 0.001 0.000 0.288 126 T C -0.983 173.824 174.700 0.177 0.000 1.021 126 T CA -0.689 61.468 62.100 0.095 0.000 1.000 126 T CB 1.484 70.407 68.868 0.093 0.000 1.034 126 T HN 0.385 nan 8.240 nan 0.000 0.467 127 L N 2.941 124.324 121.223 0.267 0.000 2.362 127 L HA 0.580 4.920 4.340 0.001 0.000 0.275 127 L C -0.010 177.072 176.870 0.353 0.000 0.998 127 L CA -1.014 54.015 54.840 0.314 0.000 0.820 127 L CB 1.894 44.150 42.059 0.329 0.000 1.270 127 L HN 0.750 nan 8.230 nan 0.000 0.415 128 N N 3.056 121.908 118.700 0.254 0.000 2.361 128 N HA 0.649 5.389 4.740 0.001 0.000 0.302 128 N C -1.626 173.965 175.510 0.136 0.000 1.074 128 N CA -0.264 52.814 53.050 0.046 0.000 0.850 128 N CB 2.156 40.651 38.487 0.012 0.000 1.228 128 N HN 0.446 nan 8.380 nan 0.000 0.491 129 F N -0.405 119.594 119.950 0.082 0.000 2.654 129 F HA 0.644 5.171 4.527 0.001 0.000 0.308 129 F C 0.423 176.258 175.800 0.059 0.000 1.108 129 F CA -1.073 56.962 58.000 0.057 0.000 0.957 129 F CB 0.800 39.821 39.000 0.035 0.000 1.309 129 F HN 0.363 nan 8.300 nan 0.000 0.446 130 A N 0.339 123.277 122.820 0.197 0.000 2.016 130 A HA 0.160 4.481 4.320 0.001 0.000 0.217 130 A C 0.509 178.206 177.584 0.188 0.000 1.162 130 A CA 1.175 53.280 52.037 0.113 0.000 0.662 130 A CB -0.222 18.799 19.000 0.035 0.000 0.812 130 A HN 0.794 nan 8.150 nan 0.000 0.450 131 Q N -1.478 118.494 119.800 0.287 0.000 2.377 131 Q HA 0.576 4.916 4.340 0.001 0.000 0.279 131 Q C -2.068 174.064 176.000 0.220 0.000 1.049 131 Q CA -0.451 55.482 55.803 0.216 0.000 0.825 131 Q CB 2.439 31.218 28.738 0.068 0.000 1.401 131 Q HN 0.233 nan 8.270 nan 0.000 0.404 132 V N 2.476 122.493 119.914 0.173 0.000 2.709 132 V HA 0.631 4.751 4.120 0.001 0.000 0.308 132 V C -1.801 174.261 176.094 -0.053 0.000 1.062 132 V CA -0.266 62.043 62.300 0.014 0.000 0.901 132 V CB 2.242 34.173 31.823 0.180 0.000 1.003 132 V HN 0.909 nan 8.190 nan 0.000 0.425 133 Q N 4.022 123.759 119.800 -0.105 0.000 2.353 133 Q HA 0.750 5.090 4.340 0.001 0.000 0.268 133 Q C -1.949 174.045 176.000 -0.009 0.000 1.045 133 Q CA -0.430 55.328 55.803 -0.076 0.000 0.811 133 Q CB 2.312 31.006 28.738 -0.074 0.000 1.305 133 Q HN 0.646 nan 8.270 nan 0.000 0.447 134 V N 4.069 124.061 119.914 0.130 0.000 2.443 134 V HA 0.471 4.592 4.120 0.001 0.000 0.293 134 V C -1.243 174.959 176.094 0.181 0.000 1.021 134 V CA -0.821 61.597 62.300 0.197 0.000 0.848 134 V CB 1.884 33.962 31.823 0.425 0.000 0.998 134 V HN 0.796 nan 8.190 nan 0.000 0.424 135 D N 3.468 123.932 120.400 0.105 0.000 2.408 135 D HA 0.361 5.001 4.640 0.001 0.000 0.243 135 D C -1.034 175.350 176.300 0.140 0.000 1.075 135 D CA -0.139 53.928 54.000 0.113 0.000 0.832 135 D CB 2.227 43.054 40.800 0.045 0.000 1.162 135 D HN 0.546 nan 8.370 nan 0.000 0.515 136 Y N 1.688 122.031 120.300 0.072 0.000 2.335 136 Y HA 0.324 4.875 4.550 0.000 0.000 0.338 136 Y C -0.545 175.415 175.900 0.099 0.000 0.977 136 Y CA -0.871 57.283 58.100 0.090 0.000 1.114 136 Y CB 1.555 40.086 38.460 0.117 0.000 1.182 136 Y HN 0.096 nan 8.280 nan 0.000 0.463 137 Q N 8.710 128.270 119.800 -0.400 0.000 2.400 137 Q HA 0.463 4.804 4.340 0.001 0.000 0.255 137 Q C -2.833 172.973 176.000 -0.323 0.000 1.008 137 Q CA -2.689 52.981 55.803 -0.221 0.000 0.841 137 Q CB 1.199 29.869 28.738 -0.114 0.000 1.220 137 Q HN 0.375 nan 8.270 nan 0.000 0.474 138 P HA 0.112 nan 4.420 nan 0.000 0.271 138 P C -1.096 176.217 177.300 0.022 0.000 1.218 138 P CA -0.110 63.050 63.100 0.100 0.000 0.780 138 P CB 0.785 32.608 31.700 0.205 0.000 0.901 139 Q N 0.887 120.702 119.800 0.025 0.000 2.387 139 Q HA 0.385 4.726 4.340 0.001 0.000 0.273 139 Q C -0.244 175.766 176.000 0.017 0.000 1.089 139 Q CA -1.031 54.774 55.803 0.003 0.000 0.824 139 Q CB 2.450 31.169 28.738 -0.030 0.000 1.367 139 Q HN 0.286 nan 8.270 nan 0.000 0.443 140 K N 0.166 120.572 120.400 0.011 0.000 2.118 140 K HA 0.256 4.577 4.320 0.001 0.000 0.240 140 K C 0.958 177.560 176.600 0.005 0.000 1.035 140 K CA 0.238 56.532 56.287 0.012 0.000 0.899 140 K CB 0.419 32.925 32.500 0.010 0.000 1.085 140 K HN 0.763 nan 8.250 nan 0.000 0.498 141 A N 1.552 124.376 122.820 0.006 0.000 1.948 141 A HA -0.211 4.109 4.320 0.001 0.000 0.220 141 A C 1.448 179.030 177.584 -0.002 0.000 1.177 141 A CA 2.330 54.368 52.037 0.002 0.000 0.636 141 A CB -0.602 18.401 19.000 0.004 0.000 0.815 141 A HN 0.870 nan 8.150 nan 0.000 0.449 142 D N -2.669 117.730 120.400 -0.001 0.000 2.349 142 D HA 0.271 4.911 4.640 0.001 0.000 0.224 142 D C 1.205 177.502 176.300 -0.005 0.000 1.029 142 D CA 1.131 55.130 54.000 -0.002 0.000 0.879 142 D CB -0.418 40.382 40.800 0.000 0.000 0.906 142 D HN 0.859 nan 8.370 nan 0.000 0.528 143 G N -0.341 108.454 108.800 -0.009 0.000 2.195 143 G HA2 -0.129 3.832 3.960 0.001 0.000 0.224 143 G HA3 -0.129 3.832 3.960 0.001 0.000 0.224 143 G C 0.542 175.437 174.900 -0.009 0.000 0.990 143 G CA 0.140 45.231 45.100 -0.014 0.000 0.639 143 G HN 0.780 nan 8.290 nan 0.000 0.514 144 A N 0.428 123.246 122.820 -0.003 0.000 2.406 144 A HA 0.603 4.923 4.320 0.001 0.000 0.243 144 A C 0.714 178.299 177.584 0.001 0.000 1.082 144 A CA 0.500 52.538 52.037 0.001 0.000 0.786 144 A CB 0.257 19.259 19.000 0.003 0.000 1.029 144 A HN 0.460 nan 8.150 nan 0.000 0.495 145 K N 0.429 120.831 120.400 0.003 0.000 2.436 145 K HA 0.110 4.431 4.320 0.001 0.000 0.275 145 K C -0.872 175.735 176.600 0.012 0.000 0.999 145 K CA 0.378 56.667 56.287 0.004 0.000 0.980 145 K CB 0.361 32.864 32.500 0.005 0.000 0.919 145 K HN 0.666 nan 8.250 nan 0.000 0.484 146 D N 2.071 122.484 120.400 0.021 0.000 2.464 146 D HA 0.308 4.949 4.640 0.001 0.000 0.243 146 D C 0.264 176.588 176.300 0.040 0.000 1.104 146 D CA 0.453 54.472 54.000 0.031 0.000 0.883 146 D CB 0.413 41.237 40.800 0.040 0.000 1.050 146 D HN 0.662 nan 8.370 nan 0.000 0.524 147 G N 2.241 111.060 108.800 0.033 0.000 2.697 147 G HA2 0.035 3.995 3.960 0.001 0.000 0.240 147 G HA3 0.035 3.995 3.960 0.001 0.000 0.240 147 G C 0.561 175.483 174.900 0.037 0.000 1.346 147 G CA -0.465 44.657 45.100 0.036 0.000 0.887 147 G HN 0.819 nan 8.290 nan 0.000 0.569 148 G N 0.315 109.140 108.800 0.041 0.000 2.616 148 G HA2 0.672 4.633 3.960 0.001 0.000 0.268 148 G HA3 0.672 4.633 3.960 0.001 0.000 0.268 148 G C -1.819 173.116 174.900 0.059 0.000 1.213 148 G CA 0.002 45.127 45.100 0.042 0.000 0.926 148 G HN 0.743 nan 8.290 nan 0.000 0.523 149 P HA 0.232 nan 4.420 nan 0.000 0.274 149 P C -0.400 176.971 177.300 0.117 0.000 1.231 149 P CA -0.350 62.800 63.100 0.083 0.000 0.790 149 P CB 1.285 33.020 31.700 0.059 0.000 0.951 150 V N 3.478 123.498 119.914 0.177 0.000 2.432 150 V HA 0.257 4.377 4.120 0.001 0.000 0.275 150 V C 0.651 176.856 176.094 0.185 0.000 1.043 150 V CA -0.067 62.339 62.300 0.176 0.000 0.925 150 V CB 0.313 32.256 31.823 0.199 0.000 0.985 150 V HN 0.470 nan 8.190 nan 0.000 0.466 151 K N 4.114 124.611 120.400 0.162 0.000 2.316 151 K HA 0.624 4.945 4.320 0.001 0.000 0.251 151 K C -1.525 175.219 176.600 0.240 0.000 0.934 151 K CA -0.823 55.567 56.287 0.171 0.000 0.802 151 K CB 2.586 35.153 32.500 0.113 0.000 1.171 151 K HN 0.669 nan 8.250 nan 0.000 0.426 152 Y N -0.219 120.153 120.300 0.120 0.000 2.421 152 Y HA 0.596 5.146 4.550 0.001 0.000 0.339 152 Y C -1.006 174.997 175.900 0.172 0.000 0.996 152 Y CA -0.668 57.521 58.100 0.148 0.000 1.046 152 Y CB 2.091 40.643 38.460 0.153 0.000 1.226 152 Y HN 0.656 nan 8.280 nan 0.000 0.445 153 G N 5.104 113.658 108.800 -0.411 0.000 2.687 153 G HA2 0.443 4.403 3.960 0.001 0.000 0.301 153 G HA3 0.443 4.403 3.960 0.001 0.000 0.301 153 G C -2.587 172.152 174.900 -0.268 0.000 1.416 153 G CA -0.656 44.222 45.100 -0.370 0.000 1.005 153 G HN 0.659 nan 8.290 nan 0.000 0.509 154 W N 3.920 124.968 121.300 -0.421 0.000 3.042 154 W HA 0.350 5.011 4.660 0.001 0.000 0.337 154 W C -1.397 175.109 176.519 -0.021 0.000 1.086 154 W CA -0.841 56.406 57.345 -0.163 0.000 1.236 154 W CB 2.234 31.666 29.460 -0.047 0.000 1.381 154 W HN 0.463 nan 8.180 nan 0.000 0.472 155 N N 5.555 123.958 118.700 -0.495 0.000 2.469 155 N HA 0.146 4.886 4.740 0.001 0.000 0.239 155 N C 0.897 176.229 175.510 -0.296 0.000 1.053 155 N CA 0.126 52.996 53.050 -0.301 0.000 0.937 155 N CB 0.416 38.725 38.487 -0.297 0.000 1.163 155 N HN 0.484 nan 8.380 nan 0.000 0.509 156 I N 2.565 123.184 120.570 0.082 0.000 2.202 156 I HA -0.207 3.963 4.170 0.001 0.000 0.242 156 I C 2.493 178.666 176.117 0.093 0.000 1.091 156 I CA 0.725 62.169 61.300 0.239 0.000 1.368 156 I CB -0.134 38.025 38.000 0.265 0.000 1.058 156 I HN 0.508 nan 8.210 nan 0.000 0.410 157 R N 0.970 121.489 120.500 0.032 0.000 2.103 157 R HA -0.231 4.110 4.340 0.001 0.000 0.242 157 R C 1.907 178.195 176.300 -0.020 0.000 1.142 157 R CA 1.883 57.983 56.100 0.001 0.000 0.960 157 R CB -0.065 30.225 30.300 -0.016 0.000 0.858 157 R HN 0.439 nan 8.270 nan 0.000 0.439 158 Q N -0.742 119.018 119.800 -0.067 0.000 2.282 158 Q HA 0.072 4.412 4.340 0.001 0.000 0.206 158 Q C -0.341 175.589 176.000 -0.117 0.000 0.878 158 Q CA -0.039 55.712 55.803 -0.087 0.000 0.944 158 Q CB 0.769 29.442 28.738 -0.108 0.000 1.100 158 Q HN 0.313 nan 8.270 nan 0.000 0.509 159 N N 0.135 118.762 118.700 -0.122 0.000 2.740 159 N HA -0.156 4.584 4.740 0.001 0.000 0.248 159 N C -1.327 173.979 175.510 -0.339 0.000 1.062 159 N CA 0.875 53.894 53.050 -0.053 0.000 0.704 159 N CB -1.051 37.505 38.487 0.115 0.000 0.968 159 N HN 0.200 nan 8.380 nan 0.000 0.547 160 V N -2.711 116.692 119.914 -0.852 0.000 3.159 160 V HA 0.630 4.750 4.120 0.001 0.000 0.308 160 V C 0.377 175.652 176.094 -1.364 0.000 1.190 160 V CA -0.886 60.852 62.300 -0.936 0.000 1.037 160 V CB 1.774 33.356 31.823 -0.402 0.000 1.060 160 V HN 0.336 nan 8.190 nan 0.000 0.437 161 Q N 2.345 121.643 119.800 -0.836 0.000 2.421 161 Q HA 0.681 5.021 4.340 0.001 0.000 0.255 161 Q C 0.046 175.894 176.000 -0.253 0.000 1.013 161 Q CA 0.175 55.772 55.803 -0.342 0.000 0.895 161 Q CB 1.116 29.896 28.738 0.069 0.000 1.271 161 Q HN 1.440 nan 8.270 nan 0.000 0.460 162 A N 0.000 122.731 122.820 -0.148 0.000 2.254 162 A HA 0.000 4.320 4.320 0.001 0.000 0.244 162 A CA 0.000 51.966 52.037 -0.119 0.000 0.836 162 A CB 0.000 18.932 19.000 -0.114 0.000 0.831 162 A HN 0.000 nan 8.150 nan 0.000 0.486