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 3hzs_1_A DATA FIRST_RESID 60 DATA SEQUENCE NLYFQGHMDN VDELRKIENK SSFVSADNMP EYVKGAFISM QDERFYNHHG DATA SEQUENCE FDLKGTTRAL FSTISDRDVQ GGSTITQQVV KNYFYDNDRS FTRKVKELFV DATA SEQUENCE AHRVEKQYNK NEILSFYLNN IYFGDNQYTL EGAANHYFGT TVNKNSTTMS DATA SEQUENCE HITVLQSAIL ASKVNAPSVY NINNMSENFT QRVSTNLEKM KQQNYINETQ DATA SEQUENCE YQQAMSQLN 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 60 N HA 0.000 nan 4.740 nan 0.000 0.220 60 N C 0.000 175.473 175.510 -0.061 0.000 1.280 60 N CA 0.000 52.843 53.050 -0.345 0.000 0.885 60 N CB 0.000 37.856 38.487 -1.051 0.000 1.341 61 L N 1.182 122.388 121.223 -0.028 0.000 2.127 61 L HA -0.083 4.257 4.340 -0.000 0.000 0.211 61 L C 1.978 178.851 176.870 0.004 0.000 1.089 61 L CA 1.638 56.496 54.840 0.030 0.000 0.757 61 L CB -1.226 40.854 42.059 0.035 0.000 0.899 61 L HN 0.389 nan 8.230 nan 0.000 0.434 62 Y N -1.030 119.189 120.300 -0.135 0.000 2.333 62 Y HA -0.215 4.335 4.550 -0.000 0.000 0.290 62 Y C 1.445 177.032 175.900 -0.521 0.000 1.144 62 Y CA 1.275 59.160 58.100 -0.359 0.000 1.228 62 Y CB -0.139 38.004 38.460 -0.528 0.000 0.985 62 Y HN 0.129 nan 8.280 nan 0.000 0.542 63 F N 0.701 120.590 119.950 -0.102 0.000 2.730 63 F HA 0.300 4.827 4.527 -0.000 0.000 0.295 63 F C 0.175 175.811 175.800 -0.274 0.000 1.143 63 F CA -0.234 57.704 58.000 -0.103 0.000 1.367 63 F CB -0.192 38.821 39.000 0.022 0.000 0.970 63 F HN -0.055 nan 8.300 nan 0.000 0.514 64 Q N -0.714 118.813 119.800 -0.455 0.000 2.496 64 Q HA 0.834 5.174 4.340 -0.000 0.000 0.286 64 Q C 0.068 175.233 176.000 -1.391 0.000 1.103 64 Q CA -0.987 54.170 55.803 -1.077 0.000 0.813 64 Q CB 2.861 31.161 28.738 -0.731 0.000 1.444 64 Q HN 0.285 nan 8.270 nan 0.000 0.443 65 G N -0.872 106.808 108.800 -1.866 0.000 2.364 65 G HA2 0.126 4.086 3.960 -0.000 0.000 0.286 65 G HA3 0.126 4.086 3.960 -0.000 0.000 0.286 65 G C -0.870 173.636 174.900 -0.657 0.000 1.241 65 G CA -0.452 44.018 45.100 -1.050 0.000 0.887 65 G HN 0.601 nan 8.290 nan 0.000 0.484 66 H N -0.907 118.217 119.070 0.091 0.000 2.755 66 H HA 0.203 4.759 4.556 -0.000 0.000 0.273 66 H C 1.373 176.926 175.328 0.375 0.000 1.055 66 H CA 0.557 56.729 56.048 0.206 0.000 1.191 66 H CB 0.707 30.539 29.762 0.118 0.000 1.536 66 H HN 0.417 nan 8.280 nan 0.000 0.529 67 M N 1.870 121.756 119.600 0.477 0.000 2.347 67 M HA -0.183 4.297 4.480 -0.000 0.000 0.198 67 M C -0.011 176.418 176.300 0.215 0.000 0.549 67 M CA 0.020 55.499 55.300 0.299 0.000 0.481 67 M CB -0.780 32.002 32.600 0.303 0.000 1.393 67 M HN 0.111 nan 8.290 nan 0.000 0.905 68 D N 0.404 120.909 120.400 0.175 0.000 2.178 68 D HA -0.053 4.587 4.640 -0.000 0.000 0.201 68 D C 0.810 177.152 176.300 0.070 0.000 0.980 68 D CA 1.174 55.240 54.000 0.110 0.000 0.842 68 D CB 0.028 40.883 40.800 0.091 0.000 0.948 68 D HN 0.687 nan 8.370 nan 0.000 0.472 69 N N -0.502 118.223 118.700 0.042 0.000 2.308 69 N HA 0.014 4.753 4.740 -0.000 0.000 0.283 69 N C 0.750 176.240 175.510 -0.033 0.000 1.105 69 N CA -0.294 52.762 53.050 0.009 0.000 0.840 69 N CB 2.439 40.926 38.487 0.001 0.000 1.633 69 N HN -0.214 nan 8.380 nan 0.000 0.476 70 V N -0.189 119.707 119.914 -0.029 0.000 3.186 70 V HA -0.093 4.027 4.120 -0.000 0.000 0.270 70 V C 1.182 177.270 176.094 -0.010 0.000 1.149 70 V CA 1.900 64.180 62.300 -0.033 0.000 1.160 70 V CB -0.892 30.962 31.823 0.052 0.000 0.758 70 V HN 0.704 nan 8.190 nan 0.000 0.516 71 D N 0.070 120.457 120.400 -0.022 0.000 2.349 71 D HA -0.094 4.545 4.640 -0.000 0.000 0.224 71 D C 1.630 177.875 176.300 -0.092 0.000 1.029 71 D CA 0.715 54.726 54.000 0.018 0.000 0.879 71 D CB -0.399 40.415 40.800 0.023 0.000 0.906 71 D HN 0.586 nan 8.370 nan 0.000 0.528 72 E N 0.120 120.205 120.200 -0.191 0.000 2.265 72 E HA -0.069 4.281 4.350 -0.000 0.000 0.196 72 E C 1.821 178.162 176.600 -0.431 0.000 0.996 72 E CA 0.453 56.694 56.400 -0.265 0.000 0.832 72 E CB -0.101 29.440 29.700 -0.265 0.000 0.756 72 E HN 0.382 nan 8.360 nan 0.000 0.491 73 L N 0.477 121.296 121.223 -0.673 0.000 2.275 73 L HA -0.109 4.231 4.340 -0.000 0.000 0.215 73 L C 2.267 178.682 176.870 -0.758 0.000 1.119 73 L CA 0.449 54.698 54.840 -0.984 0.000 0.790 73 L CB -0.186 40.855 42.059 -1.696 0.000 0.919 73 L HN 0.006 nan 8.230 nan 0.000 0.443 74 R N 1.134 121.416 120.500 -0.363 0.000 2.237 74 R HA -0.138 4.202 4.340 -0.000 0.000 0.219 74 R C 2.080 178.379 176.300 -0.002 0.000 1.080 74 R CA 0.984 57.060 56.100 -0.040 0.000 0.995 74 R CB -0.356 29.980 30.300 0.060 0.000 0.875 74 R HN 0.554 nan 8.270 nan 0.000 0.462 75 K N 0.322 120.720 120.400 -0.003 0.000 2.288 75 K HA -0.023 4.297 4.320 -0.000 0.000 0.201 75 K C 1.860 178.645 176.600 0.309 0.000 1.048 75 K CA 0.921 57.286 56.287 0.131 0.000 0.956 75 K CB -0.267 32.290 32.500 0.094 0.000 0.746 75 K HN 0.075 nan 8.250 nan 0.000 0.461 76 I N 2.252 122.968 120.570 0.243 0.000 2.315 76 I HA -0.255 3.915 4.170 -0.000 0.000 0.251 76 I C 1.905 178.010 176.117 -0.019 0.000 1.125 76 I CA 1.490 62.908 61.300 0.197 0.000 1.392 76 I CB -0.343 37.798 38.000 0.235 0.000 1.065 76 I HN 0.306 nan 8.210 nan 0.000 0.424 77 E N 0.624 120.668 120.200 -0.259 0.000 2.265 77 E HA -0.192 4.158 4.350 -0.000 0.000 0.196 77 E C 1.401 177.713 176.600 -0.481 0.000 0.996 77 E CA 0.920 56.788 56.400 -0.887 0.000 0.832 77 E CB -0.266 29.088 29.700 -0.576 0.000 0.756 77 E HN 0.619 nan 8.360 nan 0.000 0.491 78 N N 0.679 119.326 118.700 -0.089 0.000 2.398 78 N HA -0.007 4.733 4.740 -0.000 0.000 0.188 78 N C -0.275 175.300 175.510 0.109 0.000 1.122 78 N CA -0.096 52.980 53.050 0.043 0.000 0.866 78 N CB 0.311 38.871 38.487 0.122 0.000 0.970 78 N HN 0.034 nan 8.380 nan 0.000 0.462 79 K N 0.960 121.399 120.400 0.065 0.000 2.485 79 K HA 0.026 4.346 4.320 -0.000 0.000 0.277 79 K C 1.056 177.704 176.600 0.080 0.000 0.990 79 K CA -0.126 56.165 56.287 0.006 0.000 0.994 79 K CB 0.750 33.166 32.500 -0.140 0.000 0.906 79 K HN 0.061 nan 8.250 nan 0.000 0.488 80 S N 0.814 116.549 115.700 0.058 0.000 2.399 80 S HA -0.150 4.320 4.470 -0.000 0.000 0.231 80 S C 1.562 176.196 174.600 0.057 0.000 1.022 80 S CA 1.521 59.755 58.200 0.057 0.000 0.983 80 S CB -0.112 63.110 63.200 0.037 0.000 0.803 80 S HN 0.748 nan 8.310 nan 0.000 0.480 81 S N 0.391 116.116 115.700 0.041 0.000 2.568 81 S HA 0.320 4.789 4.470 -0.000 0.000 0.232 81 S C 0.080 174.688 174.600 0.013 0.000 0.975 81 S CA -0.810 57.394 58.200 0.006 0.000 0.949 81 S CB -0.742 62.437 63.200 -0.035 0.000 0.829 81 S HN 0.315 nan 8.310 nan 0.000 0.479 82 F N 2.749 122.663 119.950 -0.060 0.000 2.623 82 F HA 0.315 4.842 4.527 -0.000 0.000 0.386 82 F C -0.388 175.381 175.800 -0.052 0.000 1.068 82 F CA 0.306 58.274 58.000 -0.054 0.000 1.265 82 F CB 0.479 39.464 39.000 -0.026 0.000 1.026 82 F HN 0.028 nan 8.300 nan 0.000 0.568 83 V N 6.288 125.689 119.914 -0.856 0.000 2.569 83 V HA 0.197 4.317 4.120 -0.000 0.000 0.301 83 V C -0.183 175.337 176.094 -0.957 0.000 1.044 83 V CA -0.961 60.956 62.300 -0.639 0.000 0.874 83 V CB 1.554 33.169 31.823 -0.346 0.000 1.002 83 V HN 0.872 nan 8.190 nan 0.000 0.424 84 S N 3.080 118.411 115.700 -0.614 0.000 2.568 84 S HA 0.373 4.843 4.470 -0.000 0.000 0.282 84 S C 1.536 175.994 174.600 -0.237 0.000 1.338 84 S CA 0.320 58.317 58.200 -0.338 0.000 1.045 84 S CB 1.362 64.573 63.200 0.018 0.000 0.873 84 S HN 1.069 nan 8.310 nan 0.000 0.516 85 A N 4.063 126.778 122.820 -0.175 0.000 1.908 85 A HA -0.145 4.175 4.320 -0.000 0.000 0.218 85 A C 1.573 179.124 177.584 -0.055 0.000 1.181 85 A CA 2.348 54.320 52.037 -0.108 0.000 0.627 85 A CB -1.216 17.754 19.000 -0.051 0.000 0.818 85 A HN 0.914 nan 8.150 nan 0.000 0.445 86 D N 0.315 120.698 120.400 -0.029 0.000 2.203 86 D HA -0.153 4.487 4.640 -0.000 0.000 0.199 86 D C 0.982 177.267 176.300 -0.025 0.000 0.997 86 D CA 1.446 55.440 54.000 -0.010 0.000 0.863 86 D CB -0.266 40.537 40.800 0.005 0.000 0.928 86 D HN 0.381 nan 8.370 nan 0.000 0.458 87 N N -0.503 118.166 118.700 -0.052 0.000 2.268 87 N HA 0.167 4.907 4.740 -0.000 0.000 0.204 87 N C -0.285 175.175 175.510 -0.083 0.000 1.124 87 N CA 0.114 53.129 53.050 -0.058 0.000 0.838 87 N CB 0.242 38.691 38.487 -0.064 0.000 0.994 87 N HN 0.268 nan 8.380 nan 0.000 0.489 88 M N 0.508 120.055 119.600 -0.088 0.000 2.537 88 M HA 0.416 4.896 4.480 -0.000 0.000 0.324 88 M C -2.329 173.907 176.300 -0.107 0.000 1.187 88 M CA -2.003 53.229 55.300 -0.114 0.000 0.993 88 M CB 1.930 34.454 32.600 -0.127 0.000 1.666 88 M HN -0.273 nan 8.290 nan 0.000 0.461 89 P HA 0.015 nan 4.420 nan 0.000 0.269 89 P C 0.008 177.195 177.300 -0.188 0.000 1.209 89 P CA -0.007 62.958 63.100 -0.226 0.000 0.776 89 P CB 0.462 31.856 31.700 -0.510 0.000 0.876 90 E N 1.845 122.016 120.200 -0.048 0.000 2.130 90 E HA -0.221 4.129 4.350 -0.000 0.000 0.196 90 E C 1.739 178.413 176.600 0.122 0.000 0.998 90 E CA 1.818 58.275 56.400 0.095 0.000 0.806 90 E CB -0.858 28.968 29.700 0.209 0.000 0.738 90 E HN 0.682 nan 8.360 nan 0.000 0.459 91 Y N -0.339 120.041 120.300 0.134 0.000 2.439 91 Y HA -0.010 4.540 4.550 -0.000 0.000 0.292 91 Y C 2.136 178.049 175.900 0.022 0.000 1.130 91 Y CA 0.243 58.404 58.100 0.102 0.000 1.254 91 Y CB -0.931 37.597 38.460 0.113 0.000 1.000 91 Y HN -0.215 nan 8.280 nan 0.000 0.554 92 V N 1.412 121.248 119.914 -0.129 0.000 2.244 92 V HA -0.265 3.854 4.120 -0.000 0.000 0.244 92 V C 2.407 178.573 176.094 0.119 0.000 1.042 92 V CA 2.347 64.656 62.300 0.014 0.000 1.006 92 V CB -0.628 31.122 31.823 -0.122 0.000 0.641 92 V HN 0.350 nan 8.190 nan 0.000 0.446 93 K N 0.303 120.718 120.400 0.026 0.000 2.032 93 K HA -0.146 4.173 4.320 -0.000 0.000 0.209 93 K C 2.192 178.747 176.600 -0.075 0.000 1.048 93 K CA 1.611 57.923 56.287 0.041 0.000 0.927 93 K CB -0.749 31.776 32.500 0.043 0.000 0.712 93 K HN 0.554 nan 8.250 nan 0.000 0.441 94 G N 1.010 109.571 108.800 -0.398 0.000 2.448 94 G HA2 -0.232 3.727 3.960 -0.000 0.000 0.219 94 G HA3 -0.232 3.727 3.960 -0.000 0.000 0.219 94 G C 1.589 176.171 174.900 -0.530 0.000 1.127 94 G CA 0.851 45.212 45.100 -1.233 0.000 0.766 94 G HN 0.346 nan 8.290 nan 0.000 0.552 95 A N 0.636 123.342 122.820 -0.190 0.000 1.892 95 A HA 0.025 4.345 4.320 -0.000 0.000 0.218 95 A C 2.142 179.603 177.584 -0.206 0.000 1.188 95 A CA 1.531 53.480 52.037 -0.145 0.000 0.631 95 A CB -0.555 18.370 19.000 -0.125 0.000 0.822 95 A HN 0.320 nan 8.150 nan 0.000 0.447 96 F N -0.481 119.441 119.950 -0.046 0.000 2.128 96 F HA -0.007 4.520 4.527 -0.000 0.000 0.295 96 F C 2.209 177.971 175.800 -0.064 0.000 1.100 96 F CA 1.237 59.243 58.000 0.009 0.000 1.260 96 F CB -0.417 38.634 39.000 0.086 0.000 1.009 96 F HN 0.086 nan 8.300 nan 0.000 0.476 97 I N -0.025 120.563 120.570 0.030 0.000 2.163 97 I HA -0.368 3.802 4.170 -0.000 0.000 0.243 97 I C 2.676 178.800 176.117 0.011 0.000 1.085 97 I CA 1.825 63.088 61.300 -0.061 0.000 1.347 97 I CB -0.618 37.338 38.000 -0.074 0.000 1.044 97 I HN 0.215 nan 8.210 nan 0.000 0.408 98 S N 0.479 116.178 115.700 -0.001 0.000 2.382 98 S HA -0.250 4.219 4.470 -0.000 0.000 0.228 98 S C 1.938 176.570 174.600 0.052 0.000 1.027 98 S CA 1.419 59.669 58.200 0.084 0.000 0.991 98 S CB -0.410 62.860 63.200 0.117 0.000 0.823 98 S HN 0.380 nan 8.310 nan 0.000 0.469 99 M N 0.312 119.922 119.600 0.016 0.000 2.476 99 M HA 0.294 4.774 4.480 -0.000 0.000 0.262 99 M C 1.721 178.045 176.300 0.041 0.000 1.111 99 M CA 1.062 56.372 55.300 0.018 0.000 1.127 99 M CB -0.153 32.431 32.600 -0.027 0.000 1.376 99 M HN 0.194 nan 8.290 nan 0.000 0.465 100 Q N -1.215 118.611 119.800 0.043 0.000 2.369 100 Q HA 0.235 4.575 4.340 -0.000 0.000 0.254 100 Q C -0.377 175.633 176.000 0.015 0.000 0.858 100 Q CA 0.471 56.296 55.803 0.037 0.000 0.961 100 Q CB 1.274 30.036 28.738 0.041 0.000 1.119 100 Q HN 0.412 nan 8.270 nan 0.000 0.538 101 D N 0.437 120.853 120.400 0.027 0.000 2.926 101 D HA -0.038 4.602 4.640 -0.000 0.000 0.234 101 D C 0.618 176.987 176.300 0.116 0.000 1.434 101 D CA 0.204 54.251 54.000 0.078 0.000 0.951 101 D CB 0.108 40.948 40.800 0.065 0.000 1.500 101 D HN 0.143 nan 8.370 nan 0.000 0.558 102 E N 1.098 121.369 120.200 0.119 0.000 2.118 102 E HA -0.175 4.175 4.350 -0.000 0.000 0.195 102 E C 0.804 177.492 176.600 0.148 0.000 0.992 102 E CA 0.607 57.092 56.400 0.141 0.000 0.804 102 E CB 0.033 29.811 29.700 0.130 0.000 0.741 102 E HN 0.258 nan 8.360 nan 0.000 0.458 103 R N -0.164 120.419 120.500 0.138 0.000 2.449 103 R HA 0.110 4.450 4.340 -0.000 0.000 0.262 103 R C 1.125 177.345 176.300 -0.134 0.000 1.006 103 R CA -0.184 55.964 56.100 0.080 0.000 1.104 103 R CB -0.311 30.062 30.300 0.122 0.000 1.206 103 R HN 0.165 nan 8.270 nan 0.000 0.538 104 F N 0.893 120.659 119.950 -0.307 0.000 2.063 104 F HA -0.371 4.156 4.527 -0.000 0.000 0.297 104 F C 1.238 176.603 175.800 -0.725 0.000 1.099 104 F CA 1.815 59.429 58.000 -0.644 0.000 1.220 104 F CB -0.261 38.419 39.000 -0.533 0.000 0.972 104 F HN 0.073 nan 8.300 nan 0.000 0.487 105 Y N 0.414 120.446 120.300 -0.446 0.000 2.352 105 Y HA -0.147 4.403 4.550 -0.000 0.000 0.292 105 Y C 2.277 177.911 175.900 -0.442 0.000 1.136 105 Y CA 1.448 59.263 58.100 -0.476 0.000 1.227 105 Y CB -0.888 37.475 38.460 -0.163 0.000 0.991 105 Y HN 0.188 nan 8.280 nan 0.000 0.545 106 N N -0.892 117.654 118.700 -0.255 0.000 2.368 106 N HA -0.039 4.700 4.740 -0.000 0.000 0.176 106 N C 0.564 175.868 175.510 -0.344 0.000 1.021 106 N CA 0.704 53.626 53.050 -0.214 0.000 0.888 106 N CB -0.392 38.045 38.487 -0.083 0.000 0.995 106 N HN 0.510 nan 8.380 nan 0.000 0.437 107 H N -1.379 117.507 119.070 -0.306 0.000 2.497 107 H HA 0.373 4.929 4.556 -0.000 0.000 0.331 107 H C -0.238 174.771 175.328 -0.532 0.000 1.457 107 H CA -0.272 55.555 56.048 -0.368 0.000 1.459 107 H CB -0.057 29.616 29.762 -0.148 0.000 1.728 107 H HN 0.013 nan 8.280 nan 0.000 0.691 108 H N -1.119 118.135 119.070 0.306 0.000 2.472 108 H HA 0.361 4.917 4.556 -0.000 0.000 0.287 108 H C 0.633 176.026 175.328 0.109 0.000 1.112 108 H CA 0.105 56.269 56.048 0.193 0.000 1.021 108 H CB 0.540 30.413 29.762 0.184 0.000 1.635 108 H HN 1.017 nan 8.280 nan 0.000 0.559 109 G N -0.491 108.379 108.800 0.117 0.000 2.231 109 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.206 109 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.206 109 G C 0.405 174.606 174.900 -1.165 0.000 0.996 109 G CA 0.112 44.898 45.100 -0.524 0.000 0.645 109 G HN 0.366 nan 8.290 nan 0.000 0.498 110 F N -0.328 119.449 119.950 -0.290 0.000 2.658 110 F HA 0.387 4.914 4.527 -0.000 0.000 0.293 110 F C 1.269 176.885 175.800 -0.306 0.000 0.986 110 F CA 0.442 58.314 58.000 -0.215 0.000 1.182 110 F CB 0.405 39.373 39.000 -0.054 0.000 0.965 110 F HN 0.066 nan 8.300 nan 0.000 0.659 111 D N 0.856 121.121 120.400 -0.225 0.000 2.907 111 D HA -0.173 4.467 4.640 -0.000 0.000 0.226 111 D C 1.046 177.348 176.300 0.003 0.000 1.141 111 D CA 0.421 54.339 54.000 -0.137 0.000 0.779 111 D CB -1.181 39.487 40.800 -0.219 0.000 1.095 111 D HN 0.263 nan 8.370 nan 0.000 0.430 112 L N -0.296 120.963 121.223 0.059 0.000 1.990 112 L HA -0.225 4.115 4.340 -0.000 0.000 0.213 112 L C 2.625 179.514 176.870 0.032 0.000 1.072 112 L CA 1.915 56.785 54.840 0.051 0.000 0.755 112 L CB -0.400 41.697 42.059 0.062 0.000 0.889 112 L HN 0.105 nan 8.230 nan 0.000 0.432 113 K N -0.042 120.387 120.400 0.049 0.000 1.991 113 K HA -0.152 4.168 4.320 -0.000 0.000 0.212 113 K C 2.076 178.693 176.600 0.029 0.000 1.049 113 K CA 1.637 57.950 56.287 0.044 0.000 0.932 113 K CB -0.611 31.923 32.500 0.057 0.000 0.717 113 K HN 0.390 nan 8.250 nan 0.000 0.441 114 G N -0.565 108.256 108.800 0.035 0.000 2.422 114 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.218 114 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.218 114 G C 1.451 176.352 174.900 0.002 0.000 1.140 114 G CA 1.206 46.324 45.100 0.030 0.000 0.775 114 G HN 0.253 nan 8.290 nan 0.000 0.545 115 T N 0.903 115.450 114.554 -0.011 0.000 2.746 115 T HA -0.104 4.246 4.350 -0.000 0.000 0.267 115 T C 2.681 177.312 174.700 -0.115 0.000 1.039 115 T CA 1.796 63.869 62.100 -0.045 0.000 1.142 115 T CB -0.390 68.458 68.868 -0.033 0.000 0.866 115 T HN 0.289 nan 8.240 nan 0.000 0.444 116 T N 1.595 116.081 114.554 -0.114 0.000 2.777 116 T HA -0.030 4.320 4.350 -0.000 0.000 0.266 116 T C 2.168 176.763 174.700 -0.175 0.000 1.040 116 T CA 0.939 62.912 62.100 -0.211 0.000 1.141 116 T CB -0.131 68.691 68.868 -0.077 0.000 0.868 116 T HN 0.310 nan 8.240 nan 0.000 0.444 117 R N 0.960 121.433 120.500 -0.046 0.000 2.083 117 R HA -0.011 4.329 4.340 -0.000 0.000 0.237 117 R C 2.797 179.089 176.300 -0.014 0.000 1.137 117 R CA 1.424 57.529 56.100 0.007 0.000 0.951 117 R CB -0.536 29.779 30.300 0.026 0.000 0.851 117 R HN 0.361 nan 8.270 nan 0.000 0.434 118 A N 0.803 123.601 122.820 -0.037 0.000 2.024 118 A HA -0.163 4.157 4.320 -0.000 0.000 0.220 118 A C 1.986 179.544 177.584 -0.044 0.000 1.164 118 A CA 1.138 53.161 52.037 -0.023 0.000 0.643 118 A CB -0.373 18.615 19.000 -0.020 0.000 0.806 118 A HN 0.264 nan 8.150 nan 0.000 0.451 119 L N -2.056 119.082 121.223 -0.142 0.000 2.022 119 L HA 0.122 4.462 4.340 -0.000 0.000 0.204 119 L C 1.832 178.687 176.870 -0.025 0.000 1.076 119 L CA 2.018 56.727 54.840 -0.219 0.000 0.749 119 L CB -0.587 41.120 42.059 -0.586 0.000 0.903 119 L HN 0.280 nan 8.230 nan 0.000 0.439 120 F N -0.660 119.305 119.950 0.025 0.000 2.698 120 F HA 0.177 4.704 4.527 -0.000 0.000 0.295 120 F C 2.679 178.491 175.800 0.020 0.000 1.124 120 F CA 0.527 58.540 58.000 0.022 0.000 1.426 120 F CB -1.334 37.678 39.000 0.021 0.000 1.120 120 F HN 0.321 nan 8.300 nan 0.000 0.583 121 S N -1.815 113.993 115.700 0.180 0.000 2.406 121 S HA -0.005 4.464 4.470 -0.000 0.000 0.224 121 S C 1.122 175.773 174.600 0.084 0.000 1.030 121 S CA 0.893 59.162 58.200 0.116 0.000 0.958 121 S CB -0.379 62.870 63.200 0.081 0.000 0.811 121 S HN 0.245 nan 8.310 nan 0.000 0.489 122 T N -0.409 114.192 114.554 0.077 0.000 2.916 122 T HA 0.564 4.913 4.350 -0.000 0.000 0.292 122 T C 0.600 175.338 174.700 0.064 0.000 1.055 122 T CA -0.667 61.467 62.100 0.057 0.000 1.009 122 T CB 1.470 70.363 68.868 0.041 0.000 1.118 122 T HN 0.258 nan 8.240 nan 0.000 0.497 123 I N 2.449 123.050 120.570 0.052 0.000 2.617 123 I HA 0.169 4.339 4.170 -0.000 0.000 0.256 123 I C 1.205 177.349 176.117 0.044 0.000 1.167 123 I CA 0.430 61.761 61.300 0.052 0.000 1.469 123 I CB -0.142 37.882 38.000 0.040 0.000 1.098 123 I HN 0.589 nan 8.210 nan 0.000 0.436 124 S N 1.551 117.273 115.700 0.037 0.000 2.573 124 S HA -0.090 4.380 4.470 -0.000 0.000 0.277 124 S C 0.848 175.466 174.600 0.030 0.000 1.346 124 S CA 0.269 58.487 58.200 0.030 0.000 1.034 124 S CB 0.499 63.714 63.200 0.025 0.000 0.879 124 S HN 0.593 nan 8.310 nan 0.000 0.528 125 D N 2.689 123.105 120.400 0.027 0.000 2.358 125 D HA 0.076 4.716 4.640 -0.000 0.000 0.224 125 D C 1.335 177.648 176.300 0.022 0.000 1.123 125 D CA -0.035 53.979 54.000 0.025 0.000 0.833 125 D CB -0.205 40.610 40.800 0.025 0.000 0.946 125 D HN 0.520 nan 8.370 nan 0.000 0.505 126 R N 0.237 120.750 120.500 0.022 0.000 2.120 126 R HA -0.058 4.281 4.340 -0.000 0.000 0.234 126 R C 0.504 176.817 176.300 0.022 0.000 1.123 126 R CA 1.334 57.447 56.100 0.020 0.000 0.975 126 R CB 0.158 30.468 30.300 0.017 0.000 0.866 126 R HN 0.168 nan 8.270 nan 0.000 0.446 127 D N -0.508 119.905 120.400 0.021 0.000 2.369 127 D HA 0.055 4.695 4.640 -0.000 0.000 0.211 127 D C -0.188 176.123 176.300 0.019 0.000 1.077 127 D CA 0.131 54.144 54.000 0.022 0.000 0.842 127 D CB 0.595 41.408 40.800 0.021 0.000 0.947 127 D HN -0.092 nan 8.370 nan 0.000 0.509 128 V N 1.758 121.682 119.914 0.016 0.000 2.637 128 V HA 0.054 4.173 4.120 -0.000 0.000 0.296 128 V C 0.671 176.779 176.094 0.022 0.000 1.046 128 V CA 0.182 62.489 62.300 0.011 0.000 1.066 128 V CB 1.279 33.107 31.823 0.010 0.000 0.968 128 V HN -0.013 nan 8.190 nan 0.000 0.483 129 Q N 2.021 121.835 119.800 0.023 0.000 2.852 129 Q HA 0.593 4.933 4.340 -0.000 0.000 0.262 129 Q C 0.519 176.539 176.000 0.032 0.000 1.051 129 Q CA -0.559 55.264 55.803 0.032 0.000 0.894 129 Q CB 1.394 30.155 28.738 0.039 0.000 1.381 129 Q HN 0.861 nan 8.270 nan 0.000 0.501 130 G N -0.951 107.872 108.800 0.038 0.000 2.651 130 G HA2 0.300 4.260 3.960 -0.000 0.000 0.260 130 G HA3 0.300 4.260 3.960 -0.000 0.000 0.260 130 G C 0.482 175.404 174.900 0.036 0.000 1.216 130 G CA -0.068 45.056 45.100 0.040 0.000 0.913 130 G HN 0.640 nan 8.290 nan 0.000 0.535 131 G N -1.073 107.752 108.800 0.042 0.000 3.124 131 G HA2 0.352 4.312 3.960 -0.000 0.000 0.212 131 G HA3 0.352 4.312 3.960 -0.000 0.000 0.212 131 G C 0.299 175.225 174.900 0.042 0.000 1.181 131 G CA 0.398 45.524 45.100 0.044 0.000 0.803 131 G HN 0.585 nan 8.290 nan 0.000 0.529 132 S N 0.092 115.810 115.700 0.030 0.000 2.677 132 S HA 0.453 4.923 4.470 -0.000 0.000 0.283 132 S C -0.009 174.581 174.600 -0.017 0.000 1.159 132 S CA -0.794 57.416 58.200 0.016 0.000 1.001 132 S CB 1.645 64.863 63.200 0.031 0.000 1.032 132 S HN 0.377 nan 8.310 nan 0.000 0.487 133 T N 0.053 114.579 114.554 -0.048 0.000 2.813 133 T HA 0.433 4.783 4.350 -0.000 0.000 0.297 133 T C 1.475 176.109 174.700 -0.110 0.000 1.036 133 T CA -0.664 61.407 62.100 -0.048 0.000 1.044 133 T CB 0.176 68.984 68.868 -0.099 0.000 0.993 133 T HN 0.469 nan 8.240 nan 0.000 0.535 134 I N 0.815 121.273 120.570 -0.187 0.000 2.264 134 I HA -0.196 3.974 4.170 -0.000 0.000 0.248 134 I C 2.784 178.711 176.117 -0.316 0.000 1.111 134 I CA 1.457 62.409 61.300 -0.581 0.000 1.382 134 I CB -0.679 36.678 38.000 -1.072 0.000 1.060 134 I HN 0.802 nan 8.210 nan 0.000 0.418 135 T N 0.009 114.539 114.554 -0.040 0.000 2.746 135 T HA -0.240 4.110 4.350 -0.000 0.000 0.267 135 T C 1.828 176.506 174.700 -0.037 0.000 1.039 135 T CA 1.315 63.421 62.100 0.010 0.000 1.142 135 T CB -0.264 68.623 68.868 0.031 0.000 0.866 135 T HN 0.423 nan 8.240 nan 0.000 0.444 136 Q N 0.771 120.530 119.800 -0.067 0.000 2.084 136 Q HA -0.133 4.207 4.340 -0.000 0.000 0.202 136 Q C 2.605 178.611 176.000 0.010 0.000 0.978 136 Q CA 1.304 57.094 55.803 -0.021 0.000 0.844 136 Q CB -0.207 28.524 28.738 -0.013 0.000 0.898 136 Q HN 0.616 nan 8.270 nan 0.000 0.426 137 Q N -0.213 119.585 119.800 -0.003 0.000 2.124 137 Q HA -0.145 4.195 4.340 -0.000 0.000 0.202 137 Q C 2.217 178.295 176.000 0.130 0.000 0.977 137 Q CA 1.388 57.238 55.803 0.078 0.000 0.850 137 Q CB -0.049 28.767 28.738 0.130 0.000 0.901 137 Q HN 0.223 nan 8.270 nan 0.000 0.429 138 V N 0.254 120.234 119.914 0.110 0.000 2.343 138 V HA -0.237 3.882 4.120 -0.000 0.000 0.247 138 V C 2.228 178.334 176.094 0.021 0.000 1.051 138 V CA 1.457 63.835 62.300 0.131 0.000 1.036 138 V CB -0.424 31.478 31.823 0.132 0.000 0.654 138 V HN 0.192 nan 8.190 nan 0.000 0.451 139 V N 0.030 119.913 119.914 -0.053 0.000 2.261 139 V HA -0.307 3.813 4.120 -0.000 0.000 0.246 139 V C 2.406 178.359 176.094 -0.235 0.000 1.047 139 V CA 2.458 64.618 62.300 -0.234 0.000 1.015 139 V CB -0.732 30.976 31.823 -0.192 0.000 0.642 139 V HN 0.566 nan 8.190 nan 0.000 0.446 140 K N 0.410 120.801 120.400 -0.015 0.000 2.063 140 K HA -0.235 4.085 4.320 -0.000 0.000 0.208 140 K C 1.809 178.457 176.600 0.080 0.000 1.048 140 K CA 2.256 58.600 56.287 0.096 0.000 0.928 140 K CB -0.213 32.351 32.500 0.108 0.000 0.713 140 K HN 0.532 nan 8.250 nan 0.000 0.442 141 N N -0.797 117.939 118.700 0.060 0.000 2.409 141 N HA -0.105 4.635 4.740 -0.000 0.000 0.179 141 N C 1.259 176.773 175.510 0.007 0.000 1.032 141 N CA 0.591 53.676 53.050 0.059 0.000 0.898 141 N CB -0.063 38.478 38.487 0.090 0.000 0.971 141 N HN 0.237 nan 8.380 nan 0.000 0.441 142 Y N 0.708 120.926 120.300 -0.137 0.000 2.206 142 Y HA 0.090 4.640 4.550 -0.000 0.000 0.292 142 Y C 0.037 175.801 175.900 -0.228 0.000 1.123 142 Y CA 0.419 58.386 58.100 -0.222 0.000 1.142 142 Y CB -0.226 38.038 38.460 -0.327 0.000 1.006 142 Y HN -0.196 nan 8.280 nan 0.000 0.518 143 F N 1.100 120.911 119.950 -0.233 0.000 2.602 143 F HA -0.004 4.523 4.527 -0.000 0.000 0.367 143 F C 0.128 175.710 175.800 -0.362 0.000 1.126 143 F CA -0.736 57.067 58.000 -0.329 0.000 1.321 143 F CB -0.710 38.244 39.000 -0.076 0.000 1.094 143 F HN -0.074 nan 8.300 nan 0.000 0.594 144 Y N 1.204 121.469 120.300 -0.058 0.000 2.652 144 Y HA -0.025 4.525 4.550 -0.000 0.000 0.344 144 Y C 0.886 176.763 175.900 -0.038 0.000 1.254 144 Y CA -0.261 57.769 58.100 -0.118 0.000 1.480 144 Y CB -0.155 38.204 38.460 -0.168 0.000 1.345 144 Y HN 0.432 nan 8.280 nan 0.000 0.617 145 D N 2.227 122.706 120.400 0.131 0.000 2.525 145 D HA 0.027 4.667 4.640 -0.000 0.000 0.235 145 D C 0.010 176.348 176.300 0.063 0.000 1.137 145 D CA 0.784 54.826 54.000 0.071 0.000 0.868 145 D CB 0.236 41.056 40.800 0.034 0.000 1.180 145 D HN 0.438 nan 8.370 nan 0.000 0.465 146 N N 0.781 119.511 118.700 0.049 0.000 3.116 146 N HA 0.105 4.845 4.740 -0.000 0.000 0.244 146 N C -1.676 173.850 175.510 0.027 0.000 1.485 146 N CA -0.595 52.476 53.050 0.034 0.000 0.884 146 N CB 1.670 40.178 38.487 0.035 0.000 1.415 146 N HN 0.117 nan 8.380 nan 0.000 0.524 147 D N 0.987 121.397 120.400 0.018 0.000 2.372 147 D HA 0.158 4.798 4.640 -0.000 0.000 0.243 147 D C 0.214 176.531 176.300 0.028 0.000 1.121 147 D CA 0.147 54.159 54.000 0.019 0.000 0.898 147 D CB 0.880 41.688 40.800 0.014 0.000 1.202 147 D HN 0.148 nan 8.370 nan 0.000 0.428 148 R N 1.091 121.611 120.500 0.033 0.000 2.298 148 R HA 0.325 4.665 4.340 -0.000 0.000 0.310 148 R C 0.210 176.541 176.300 0.051 0.000 1.068 148 R CA -0.309 55.817 56.100 0.044 0.000 0.957 148 R CB 0.428 30.755 30.300 0.045 0.000 1.003 148 R HN 0.547 nan 8.270 nan 0.000 0.454 149 S N 1.070 116.805 115.700 0.059 0.000 2.638 149 S HA 0.312 4.782 4.470 -0.000 0.000 0.274 149 S C 0.477 175.144 174.600 0.112 0.000 1.157 149 S CA -0.906 57.345 58.200 0.086 0.000 0.826 149 S CB 0.851 64.094 63.200 0.070 0.000 1.139 149 S HN 0.477 nan 8.310 nan 0.000 0.474 150 F N 2.289 122.249 119.950 0.018 0.000 2.095 150 F HA -0.097 4.430 4.527 -0.000 0.000 0.298 150 F C 2.758 178.564 175.800 0.009 0.000 1.104 150 F CA 2.775 60.787 58.000 0.020 0.000 1.232 150 F CB -0.850 38.160 39.000 0.016 0.000 0.987 150 F HN 0.903 nan 8.300 nan 0.000 0.475 151 T N -1.013 113.537 114.554 -0.007 0.000 2.746 151 T HA -0.198 4.152 4.350 -0.000 0.000 0.267 151 T C 2.126 176.724 174.700 -0.169 0.000 1.039 151 T CA 1.471 63.491 62.100 -0.134 0.000 1.142 151 T CB -0.617 68.243 68.868 -0.012 0.000 0.866 151 T HN 0.378 nan 8.240 nan 0.000 0.444 152 R N 0.946 121.394 120.500 -0.086 0.000 2.075 152 R HA 0.049 4.388 4.340 -0.000 0.000 0.232 152 R C 2.650 178.931 176.300 -0.031 0.000 1.126 152 R CA 1.442 57.508 56.100 -0.058 0.000 0.963 152 R CB -0.366 29.925 30.300 -0.015 0.000 0.858 152 R HN 0.339 nan 8.270 nan 0.000 0.435 153 K N 1.176 121.548 120.400 -0.048 0.000 2.044 153 K HA -0.147 4.173 4.320 -0.000 0.000 0.210 153 K C 1.883 178.439 176.600 -0.074 0.000 1.049 153 K CA 1.535 57.804 56.287 -0.031 0.000 0.927 153 K CB -0.481 32.003 32.500 -0.028 0.000 0.713 153 K HN -0.032 nan 8.250 nan 0.000 0.443 154 V N 0.896 120.647 119.914 -0.272 0.000 2.343 154 V HA -0.233 3.887 4.120 -0.000 0.000 0.247 154 V C 2.340 178.318 176.094 -0.194 0.000 1.051 154 V CA 2.137 64.265 62.300 -0.287 0.000 1.036 154 V CB -0.589 30.888 31.823 -0.576 0.000 0.654 154 V HN 0.409 nan 8.190 nan 0.000 0.451 155 K N 1.048 121.331 120.400 -0.194 0.000 2.057 155 K HA -0.206 4.114 4.320 -0.000 0.000 0.207 155 K C 1.925 178.644 176.600 0.198 0.000 1.049 155 K CA 1.874 58.108 56.287 -0.088 0.000 0.931 155 K CB -0.418 32.034 32.500 -0.079 0.000 0.714 155 K HN 0.557 nan 8.250 nan 0.000 0.440 156 E N -0.140 120.204 120.200 0.239 0.000 2.118 156 E HA -0.176 4.174 4.350 -0.000 0.000 0.195 156 E C 1.799 178.565 176.600 0.278 0.000 0.992 156 E CA 1.184 57.755 56.400 0.286 0.000 0.804 156 E CB -0.118 29.714 29.700 0.219 0.000 0.741 156 E HN 0.118 nan 8.360 nan 0.000 0.458 157 L N -0.237 121.181 121.223 0.324 0.000 2.027 157 L HA -0.141 4.199 4.340 -0.000 0.000 0.206 157 L C 2.004 179.259 176.870 0.641 0.000 1.074 157 L CA 1.550 56.702 54.840 0.520 0.000 0.745 157 L CB -0.741 41.603 42.059 0.474 0.000 0.898 157 L HN 0.099 nan 8.230 nan 0.000 0.433 158 F N -0.768 119.312 119.950 0.217 0.000 2.102 158 F HA -0.181 4.346 4.527 -0.000 0.000 0.298 158 F C 2.524 178.482 175.800 0.263 0.000 1.105 158 F CA 1.117 59.233 58.000 0.195 0.000 1.239 158 F CB -1.282 37.782 39.000 0.108 0.000 0.991 158 F HN -0.166 nan 8.300 nan 0.000 0.474 159 V N -0.035 120.138 119.914 0.433 0.000 2.407 159 V HA -0.280 3.840 4.120 -0.000 0.000 0.248 159 V C 2.613 178.841 176.094 0.222 0.000 1.055 159 V CA 1.506 63.980 62.300 0.289 0.000 1.049 159 V CB -1.494 30.477 31.823 0.246 0.000 0.662 159 V HN 0.357 nan 8.190 nan 0.000 0.455 160 A N -0.118 122.838 122.820 0.228 0.000 1.948 160 A HA -0.357 3.962 4.320 -0.000 0.000 0.220 160 A C 2.104 179.791 177.584 0.172 0.000 1.177 160 A CA 2.590 54.701 52.037 0.124 0.000 0.636 160 A CB -0.896 18.097 19.000 -0.012 0.000 0.815 160 A HN 0.788 nan 8.150 nan 0.000 0.449 161 H N -0.478 118.778 119.070 0.309 0.000 2.389 161 H HA -0.011 4.545 4.556 -0.000 0.000 0.299 161 H C 2.201 177.628 175.328 0.164 0.000 1.081 161 H CA 1.887 58.130 56.048 0.325 0.000 1.345 161 H CB -0.045 29.906 29.762 0.315 0.000 1.393 161 H HN 0.478 nan 8.280 nan 0.000 0.520 162 R N -0.400 120.176 120.500 0.127 0.000 2.090 162 R HA -0.043 4.297 4.340 -0.000 0.000 0.228 162 R C 2.379 178.689 176.300 0.017 0.000 1.110 162 R CA 1.194 57.322 56.100 0.046 0.000 0.973 162 R CB -0.184 30.183 30.300 0.110 0.000 0.869 162 R HN 0.199 nan 8.270 nan 0.000 0.440 163 V N 1.679 121.645 119.914 0.087 0.000 2.343 163 V HA -0.219 3.901 4.120 -0.000 0.000 0.247 163 V C 2.264 178.470 176.094 0.188 0.000 1.051 163 V CA 1.735 64.151 62.300 0.193 0.000 1.036 163 V CB -0.398 31.533 31.823 0.181 0.000 0.654 163 V HN 0.277 nan 8.190 nan 0.000 0.451 164 E N 0.198 120.439 120.200 0.069 0.000 2.106 164 E HA -0.241 4.109 4.350 -0.000 0.000 0.192 164 E C 2.233 178.814 176.600 -0.032 0.000 0.984 164 E CA 1.327 57.748 56.400 0.034 0.000 0.806 164 E CB -0.201 29.507 29.700 0.012 0.000 0.750 164 E HN 0.643 nan 8.360 nan 0.000 0.458 165 K N 0.922 121.240 120.400 -0.137 0.000 2.097 165 K HA -0.239 4.081 4.320 -0.000 0.000 0.206 165 K C 2.170 178.692 176.600 -0.130 0.000 1.049 165 K CA 1.666 57.857 56.287 -0.160 0.000 0.933 165 K CB 0.066 32.438 32.500 -0.214 0.000 0.717 165 K HN -0.110 nan 8.250 nan 0.000 0.442 166 Q N -0.827 118.868 119.800 -0.175 0.000 2.250 166 Q HA 0.058 4.398 4.340 -0.000 0.000 0.200 166 Q C -0.580 175.201 176.000 -0.365 0.000 0.941 166 Q CA 0.941 56.528 55.803 -0.360 0.000 0.872 166 Q CB 0.275 28.631 28.738 -0.637 0.000 0.965 166 Q HN 0.293 nan 8.270 nan 0.000 0.480 167 Y N 0.398 120.725 120.300 0.046 0.000 2.549 167 Y HA 0.358 4.908 4.550 -0.000 0.000 0.339 167 Y C -0.036 175.883 175.900 0.032 0.000 1.053 167 Y CA -1.518 56.623 58.100 0.068 0.000 1.105 167 Y CB 0.990 39.541 38.460 0.152 0.000 1.258 167 Y HN 0.156 nan 8.280 nan 0.000 0.478 168 N N 0.095 118.919 118.700 0.207 0.000 2.413 168 N HA 0.212 4.952 4.740 -0.000 0.000 0.266 168 N C 0.421 175.987 175.510 0.095 0.000 1.238 168 N CA -0.610 52.503 53.050 0.105 0.000 0.972 168 N CB 0.838 39.368 38.487 0.073 0.000 1.210 168 N HN 0.298 nan 8.380 nan 0.000 0.547 169 K N 0.133 120.570 120.400 0.063 0.000 2.148 169 K HA -0.055 4.265 4.320 -0.000 0.000 0.204 169 K C 1.045 177.788 176.600 0.239 0.000 1.050 169 K CA 0.970 57.300 56.287 0.071 0.000 0.942 169 K CB -0.585 31.921 32.500 0.010 0.000 0.724 169 K HN 0.611 nan 8.250 nan 0.000 0.446 170 N N 0.858 119.663 118.700 0.175 0.000 2.188 170 N HA -0.123 4.617 4.740 -0.000 0.000 0.184 170 N C 1.562 177.045 175.510 -0.045 0.000 1.018 170 N CA 0.720 53.839 53.050 0.115 0.000 0.858 170 N CB 0.130 38.669 38.487 0.087 0.000 0.989 170 N HN 0.341 nan 8.380 nan 0.000 0.426 171 E N 1.005 121.129 120.200 -0.127 0.000 2.031 171 E HA -0.147 4.203 4.350 -0.000 0.000 0.193 171 E C 2.054 178.168 176.600 -0.810 0.000 0.994 171 E CA 0.824 56.929 56.400 -0.491 0.000 0.800 171 E CB -0.043 29.481 29.700 -0.294 0.000 0.752 171 E HN 0.351 nan 8.360 nan 0.000 0.447 172 I N 0.857 121.254 120.570 -0.288 0.000 2.127 172 I HA -0.283 3.887 4.170 -0.000 0.000 0.241 172 I C 2.547 178.655 176.117 -0.016 0.000 1.075 172 I CA 0.750 62.034 61.300 -0.027 0.000 1.334 172 I CB -0.243 37.895 38.000 0.230 0.000 1.040 172 I HN 0.131 nan 8.210 nan 0.000 0.405 173 L N 0.354 121.590 121.223 0.022 0.000 2.079 173 L HA -0.201 4.139 4.340 -0.000 0.000 0.210 173 L C 2.544 179.365 176.870 -0.083 0.000 1.081 173 L CA 1.829 56.615 54.840 -0.089 0.000 0.752 173 L CB -0.547 41.465 42.059 -0.078 0.000 0.896 173 L HN 0.098 nan 8.230 nan 0.000 0.433 174 S N -0.859 114.739 115.700 -0.170 0.000 2.368 174 S HA -0.097 4.372 4.470 -0.000 0.000 0.224 174 S C 1.696 176.294 174.600 -0.004 0.000 1.029 174 S CA 1.239 59.339 58.200 -0.167 0.000 0.988 174 S CB -0.436 62.677 63.200 -0.145 0.000 0.838 174 S HN 0.426 nan 8.310 nan 0.000 0.462 175 F N 0.555 120.541 119.950 0.060 0.000 2.171 175 F HA -0.029 4.498 4.527 -0.000 0.000 0.300 175 F C 2.148 177.986 175.800 0.064 0.000 1.090 175 F CA 0.098 58.126 58.000 0.047 0.000 1.293 175 F CB -1.360 37.606 39.000 -0.057 0.000 1.013 175 F HN 0.191 nan 8.300 nan 0.000 0.486 176 Y N 1.040 121.377 120.300 0.061 0.000 2.049 176 Y HA -0.220 4.330 4.550 -0.000 0.000 0.277 176 Y C 2.197 178.049 175.900 -0.081 0.000 1.143 176 Y CA 1.636 59.707 58.100 -0.047 0.000 1.115 176 Y CB -0.869 37.488 38.460 -0.172 0.000 0.975 176 Y HN -0.015 nan 8.280 nan 0.000 0.487 177 L N 0.380 121.459 121.223 -0.239 0.000 2.362 177 L HA -0.177 4.163 4.340 -0.000 0.000 0.219 177 L C 1.166 177.946 176.870 -0.150 0.000 1.134 177 L CA 1.063 55.676 54.840 -0.379 0.000 0.807 177 L CB -0.444 41.361 42.059 -0.423 0.000 0.927 177 L HN 0.334 nan 8.230 nan 0.000 0.447 178 N N -0.293 118.367 118.700 -0.067 0.000 2.214 178 N HA 0.036 4.775 4.740 -0.000 0.000 0.214 178 N C 0.100 175.663 175.510 0.088 0.000 1.132 178 N CA 0.196 53.256 53.050 0.016 0.000 0.856 178 N CB 0.452 38.981 38.487 0.070 0.000 1.020 178 N HN 0.343 nan 8.380 nan 0.000 0.509 179 N N 1.108 119.858 118.700 0.083 0.000 2.604 179 N HA 0.131 4.871 4.740 -0.000 0.000 0.284 179 N C -1.145 174.424 175.510 0.099 0.000 1.716 179 N CA 0.026 53.149 53.050 0.120 0.000 0.859 179 N CB 0.653 39.221 38.487 0.136 0.000 1.403 179 N HN 0.110 nan 8.380 nan 0.000 0.501 180 I N -2.708 117.875 120.570 0.022 0.000 3.042 180 I HA 0.551 4.721 4.170 -0.000 0.000 0.310 180 I C -1.391 174.655 176.117 -0.118 0.000 1.117 180 I CA -1.000 60.235 61.300 -0.108 0.000 1.003 180 I CB 1.614 39.354 38.000 -0.433 0.000 1.228 180 I HN -0.129 nan 8.210 nan 0.000 0.443 181 Y N 2.203 122.318 120.300 -0.308 0.000 2.320 181 Y HA 0.494 5.043 4.550 -0.000 0.000 0.334 181 Y C -0.629 174.987 175.900 -0.473 0.000 1.055 181 Y CA -0.849 57.009 58.100 -0.403 0.000 1.143 181 Y CB 1.307 39.584 38.460 -0.307 0.000 1.193 181 Y HN 0.526 nan 8.280 nan 0.000 0.477 182 F N 2.589 122.129 119.950 -0.683 0.000 2.682 182 F HA 0.459 4.986 4.527 -0.000 0.000 0.308 182 F C 1.041 176.520 175.800 -0.535 0.000 1.093 182 F CA 0.462 58.220 58.000 -0.404 0.000 1.244 182 F CB 0.462 39.373 39.000 -0.148 0.000 1.052 182 F HN 0.777 nan 8.300 nan 0.000 0.573 183 G N -0.025 108.076 108.800 -1.165 0.000 2.587 183 G HA2 -0.034 3.925 3.960 -0.000 0.000 0.686 183 G HA3 -0.034 3.925 3.960 -0.000 0.000 0.686 183 G C -0.648 173.998 174.900 -0.423 0.000 1.236 183 G CA -0.844 43.855 45.100 -0.668 0.000 0.820 183 G HN 0.032 nan 8.290 nan 0.000 0.645 184 D N 0.053 120.373 120.400 -0.134 0.000 2.701 184 D HA -0.216 4.424 4.640 -0.000 0.000 0.235 184 D C 1.020 177.186 176.300 -0.224 0.000 1.155 184 D CA 2.062 55.962 54.000 -0.167 0.000 0.649 184 D CB -1.089 39.482 40.800 -0.382 0.000 1.050 184 D HN 1.320 nan 8.370 nan 0.000 0.425 185 N N -1.210 117.509 118.700 0.032 0.000 2.782 185 N HA -0.243 4.497 4.740 -0.000 0.000 0.251 185 N C -1.051 174.470 175.510 0.018 0.000 1.101 185 N CA 0.600 53.737 53.050 0.146 0.000 0.764 185 N CB -0.170 38.368 38.487 0.085 0.000 1.122 185 N HN 0.251 nan 8.380 nan 0.000 0.561 186 Q N 0.307 119.964 119.800 -0.238 0.000 2.347 186 Q HA 0.203 4.543 4.340 -0.000 0.000 0.262 186 Q C -0.522 175.404 176.000 -0.123 0.000 0.980 186 Q CA -0.130 55.582 55.803 -0.152 0.000 0.867 186 Q CB 0.663 29.270 28.738 -0.219 0.000 1.242 186 Q HN 0.355 nan 8.270 nan 0.000 0.453 187 Y N 0.189 120.598 120.300 0.182 0.000 2.636 187 Y HA 0.140 4.690 4.550 -0.000 0.000 0.260 187 Y C 0.662 176.672 175.900 0.184 0.000 1.177 187 Y CA -0.272 57.965 58.100 0.230 0.000 1.209 187 Y CB 1.181 39.735 38.460 0.157 0.000 1.166 187 Y HN 0.425 nan 8.280 nan 0.000 0.531 188 T N -3.778 110.899 114.554 0.205 0.000 2.896 188 T HA 0.281 4.631 4.350 -0.000 0.000 0.297 188 T C 0.321 174.848 174.700 -0.288 0.000 1.108 188 T CA -0.824 61.306 62.100 0.051 0.000 1.004 188 T CB 1.687 70.527 68.868 -0.047 0.000 1.159 188 T HN 0.017 nan 8.240 nan 0.000 0.499 189 L N 0.912 121.893 121.223 -0.403 0.000 2.027 189 L HA 0.146 4.486 4.340 -0.000 0.000 0.206 189 L C 2.501 179.089 176.870 -0.470 0.000 1.074 189 L CA 2.141 56.536 54.840 -0.742 0.000 0.745 189 L CB -1.030 40.771 42.059 -0.430 0.000 0.898 189 L HN 0.945 nan 8.230 nan 0.000 0.433 190 E N -0.254 119.767 120.200 -0.299 0.000 2.058 190 E HA -0.140 4.210 4.350 -0.000 0.000 0.194 190 E C 2.146 178.638 176.600 -0.180 0.000 0.997 190 E CA 1.597 57.875 56.400 -0.204 0.000 0.801 190 E CB -0.909 28.691 29.700 -0.167 0.000 0.746 190 E HN 0.523 nan 8.360 nan 0.000 0.450 191 G N 0.239 108.931 108.800 -0.179 0.000 2.469 191 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.219 191 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.219 191 G C 1.696 176.477 174.900 -0.198 0.000 1.150 191 G CA 1.399 46.408 45.100 -0.152 0.000 0.763 191 G HN 0.468 nan 8.290 nan 0.000 0.561 192 A N 1.212 123.851 122.820 -0.301 0.000 1.858 192 A HA 0.275 4.595 4.320 -0.000 0.000 0.216 192 A C 2.877 180.375 177.584 -0.144 0.000 1.190 192 A CA 2.416 54.300 52.037 -0.255 0.000 0.617 192 A CB -1.001 17.724 19.000 -0.459 0.000 0.827 192 A HN 0.886 nan 8.150 nan 0.000 0.443 193 A N 0.335 123.078 122.820 -0.128 0.000 1.892 193 A HA -0.276 4.044 4.320 -0.000 0.000 0.218 193 A C 1.932 179.509 177.584 -0.012 0.000 1.188 193 A CA 1.953 54.008 52.037 0.029 0.000 0.631 193 A CB -1.050 17.976 19.000 0.042 0.000 0.822 193 A HN 0.747 nan 8.150 nan 0.000 0.447 194 N N -1.806 116.855 118.700 -0.066 0.000 2.058 194 N HA -0.222 4.518 4.740 -0.000 0.000 0.191 194 N C 1.895 177.341 175.510 -0.107 0.000 1.037 194 N CA 1.502 54.516 53.050 -0.060 0.000 0.848 194 N CB -0.341 38.109 38.487 -0.061 0.000 1.021 194 N HN 0.778 nan 8.380 nan 0.000 0.422 195 H N -0.206 118.705 119.070 -0.266 0.000 2.321 195 H HA -0.118 4.438 4.556 -0.000 0.000 0.300 195 H C 1.436 176.486 175.328 -0.464 0.000 1.087 195 H CA 1.761 57.575 56.048 -0.390 0.000 1.319 195 H CB -0.105 29.324 29.762 -0.554 0.000 1.379 195 H HN 0.276 nan 8.280 nan 0.000 0.501 196 Y N -1.573 118.408 120.300 -0.532 0.000 2.314 196 Y HA 0.039 4.589 4.550 -0.000 0.000 0.294 196 Y C 1.205 176.687 175.900 -0.697 0.000 1.119 196 Y CA 0.854 58.455 58.100 -0.833 0.000 1.179 196 Y CB 0.187 37.883 38.460 -1.273 0.000 1.025 196 Y HN 0.246 nan 8.280 nan 0.000 0.541 197 F N -2.183 117.794 119.950 0.046 0.000 2.784 197 F HA 0.409 4.936 4.527 -0.000 0.000 0.323 197 F C 1.735 177.526 175.800 -0.014 0.000 1.085 197 F CA -0.178 57.834 58.000 0.020 0.000 1.196 197 F CB -0.254 38.768 39.000 0.038 0.000 1.053 197 F HN -0.075 nan 8.300 nan 0.000 0.578 198 G N 2.181 111.030 108.800 0.082 0.000 2.305 198 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.287 198 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.287 198 G C 0.298 175.241 174.900 0.072 0.000 1.036 198 G CA 0.785 45.910 45.100 0.042 0.000 0.887 198 G HN 0.554 nan 8.290 nan 0.000 0.505 199 T N -3.519 111.104 114.554 0.116 0.000 2.938 199 T HA 0.810 5.160 4.350 -0.000 0.000 0.285 199 T C -0.119 174.596 174.700 0.024 0.000 1.028 199 T CA 0.083 62.235 62.100 0.087 0.000 1.005 199 T CB 2.778 71.723 68.868 0.129 0.000 1.157 199 T HN 0.823 nan 8.240 nan 0.000 0.550 200 T N -0.376 114.155 114.554 -0.040 0.000 2.900 200 T HA 0.492 4.842 4.350 -0.000 0.000 0.295 200 T C 0.652 175.252 174.700 -0.166 0.000 1.044 200 T CA -0.240 61.788 62.100 -0.120 0.000 0.995 200 T CB 1.429 70.192 68.868 -0.176 0.000 1.072 200 T HN 1.045 nan 8.240 nan 0.000 0.473 201 V N 1.698 121.515 119.914 -0.160 0.000 3.621 201 V HA 0.489 4.609 4.120 -0.000 0.000 0.285 201 V C 0.732 176.708 176.094 -0.198 0.000 1.346 201 V CA -0.365 61.837 62.300 -0.163 0.000 1.104 201 V CB -0.510 31.234 31.823 -0.132 0.000 0.913 201 V HN 0.716 nan 8.190 nan 0.000 0.432 202 N N 3.108 121.676 118.700 -0.220 0.000 2.405 202 N HA 0.100 4.840 4.740 -0.000 0.000 0.260 202 N C 1.265 176.642 175.510 -0.220 0.000 1.152 202 N CA 0.243 53.180 53.050 -0.188 0.000 0.948 202 N CB 1.405 39.805 38.487 -0.146 0.000 1.111 202 N HN 0.738 nan 8.380 nan 0.000 0.485 203 K N 2.465 122.804 120.400 -0.102 0.000 2.442 203 K HA -0.061 4.259 4.320 -0.000 0.000 0.198 203 K C 0.331 177.030 176.600 0.164 0.000 1.042 203 K CA 1.184 57.496 56.287 0.043 0.000 0.958 203 K CB 0.016 32.530 32.500 0.023 0.000 0.766 203 K HN 0.443 nan 8.250 nan 0.000 0.474 204 N N 0.967 119.700 118.700 0.056 0.000 2.353 204 N HA -0.056 4.684 4.740 -0.000 0.000 0.185 204 N C -0.081 175.484 175.510 0.090 0.000 1.098 204 N CA -0.163 52.931 53.050 0.073 0.000 0.872 204 N CB 0.581 39.085 38.487 0.028 0.000 0.970 204 N HN 0.122 nan 8.380 nan 0.000 0.467 205 S N 0.481 116.212 115.700 0.051 0.000 2.549 205 S HA 0.009 4.479 4.470 -0.000 0.000 0.286 205 S C 1.258 175.971 174.600 0.190 0.000 1.314 205 S CA -0.078 58.153 58.200 0.052 0.000 1.062 205 S CB 0.532 63.684 63.200 -0.080 0.000 0.865 205 S HN 0.383 nan 8.310 nan 0.000 0.498 206 T N 0.434 115.050 114.554 0.104 0.000 3.044 206 T HA 0.094 4.444 4.350 -0.000 0.000 0.260 206 T C 1.590 176.334 174.700 0.072 0.000 1.019 206 T CA 0.430 62.585 62.100 0.092 0.000 0.921 206 T CB -0.241 68.658 68.868 0.052 0.000 1.053 206 T HN 0.717 nan 8.240 nan 0.000 0.533 207 T N -0.719 113.872 114.554 0.061 0.000 3.010 207 T HA 0.401 4.750 4.350 -0.000 0.000 0.252 207 T C 0.557 175.283 174.700 0.044 0.000 1.047 207 T CA -0.184 61.939 62.100 0.039 0.000 1.140 207 T CB -0.086 68.794 68.868 0.020 0.000 0.885 207 T HN 0.331 nan 8.240 nan 0.000 0.464 208 M N 1.674 121.307 119.600 0.055 0.000 2.535 208 M HA 0.528 5.008 4.480 -0.000 0.000 0.314 208 M C -0.385 175.983 176.300 0.113 0.000 1.153 208 M CA -0.683 54.645 55.300 0.046 0.000 0.924 208 M CB 2.384 34.980 32.600 -0.007 0.000 1.710 208 M HN 0.121 nan 8.290 nan 0.000 0.451 209 S N 2.119 117.880 115.700 0.100 0.000 2.552 209 S HA 0.063 4.532 4.470 -0.000 0.000 0.289 209 S C -0.448 174.250 174.600 0.163 0.000 1.304 209 S CA -0.027 58.259 58.200 0.143 0.000 1.063 209 S CB 0.046 63.298 63.200 0.086 0.000 0.848 209 S HN 0.627 nan 8.310 nan 0.000 0.499 210 H N 3.481 122.570 119.070 0.032 0.000 2.610 210 H HA 0.231 4.787 4.556 -0.000 0.000 0.336 210 H C 0.577 175.945 175.328 0.067 0.000 1.087 210 H CA -0.430 55.644 56.048 0.043 0.000 1.405 210 H CB 0.735 30.527 29.762 0.050 0.000 1.460 210 H HN 0.591 nan 8.280 nan 0.000 0.538 211 I N 3.396 124.047 120.570 0.136 0.000 2.752 211 I HA -0.117 4.053 4.170 -0.000 0.000 0.289 211 I C 1.013 177.257 176.117 0.210 0.000 1.197 211 I CA 0.169 61.550 61.300 0.134 0.000 1.432 211 I CB 0.498 38.572 38.000 0.122 0.000 1.359 211 I HN 0.670 nan 8.210 nan 0.000 0.571 212 T N 3.526 118.123 114.554 0.071 0.000 2.754 212 T HA 0.151 4.501 4.350 -0.000 0.000 0.286 212 T C 1.265 175.968 174.700 0.005 0.000 0.997 212 T CA -0.729 61.380 62.100 0.016 0.000 0.982 212 T CB 1.461 70.256 68.868 -0.121 0.000 1.027 212 T HN 0.421 nan 8.240 nan 0.000 0.529 213 V N 1.109 120.878 119.914 -0.241 0.000 2.287 213 V HA -0.110 4.010 4.120 -0.000 0.000 0.248 213 V C 2.542 178.544 176.094 -0.153 0.000 1.053 213 V CA 1.947 64.066 62.300 -0.303 0.000 1.027 213 V CB -1.043 30.529 31.823 -0.418 0.000 0.646 213 V HN 0.812 nan 8.190 nan 0.000 0.447 214 L N -0.066 121.039 121.223 -0.196 0.000 1.994 214 L HA -0.225 4.115 4.340 -0.000 0.000 0.208 214 L C 2.454 179.190 176.870 -0.223 0.000 1.071 214 L CA 2.019 56.731 54.840 -0.214 0.000 0.745 214 L CB -0.832 41.077 42.059 -0.249 0.000 0.892 214 L HN 0.347 nan 8.230 nan 0.000 0.431 215 Q N -1.082 118.536 119.800 -0.304 0.000 2.124 215 Q HA -0.176 4.164 4.340 -0.000 0.000 0.202 215 Q C 2.172 178.157 176.000 -0.025 0.000 0.977 215 Q CA 1.885 57.444 55.803 -0.406 0.000 0.850 215 Q CB -0.129 28.176 28.738 -0.721 0.000 0.901 215 Q HN 0.574 nan 8.270 nan 0.000 0.429 216 S N 0.772 116.487 115.700 0.026 0.000 2.359 216 S HA -0.205 4.265 4.470 -0.000 0.000 0.224 216 S C 2.073 176.634 174.600 -0.066 0.000 1.035 216 S CA 1.110 59.360 58.200 0.082 0.000 1.018 216 S CB -0.365 62.945 63.200 0.183 0.000 0.876 216 S HN 0.525 nan 8.310 nan 0.000 0.448 217 A N 1.434 124.200 122.820 -0.089 0.000 1.902 217 A HA -0.028 4.292 4.320 -0.000 0.000 0.217 217 A C 2.093 179.610 177.584 -0.111 0.000 1.181 217 A CA 1.152 53.109 52.037 -0.132 0.000 0.623 217 A CB -0.730 18.203 19.000 -0.112 0.000 0.818 217 A HN 0.479 nan 8.150 nan 0.000 0.443 218 I N -0.434 120.095 120.570 -0.069 0.000 2.226 218 I HA -0.260 3.910 4.170 -0.000 0.000 0.245 218 I C 2.316 178.533 176.117 0.167 0.000 1.100 218 I CA 1.191 62.498 61.300 0.011 0.000 1.374 218 I CB -0.280 37.739 38.000 0.032 0.000 1.057 218 I HN 0.305 nan 8.210 nan 0.000 0.413 219 L N 0.225 121.544 121.223 0.160 0.000 2.109 219 L HA -0.091 4.249 4.340 -0.000 0.000 0.207 219 L C 2.786 179.727 176.870 0.119 0.000 1.086 219 L CA 0.958 55.957 54.840 0.266 0.000 0.760 219 L CB -0.625 41.672 42.059 0.396 0.000 0.910 219 L HN 0.192 nan 8.230 nan 0.000 0.437 220 A N -0.710 121.865 122.820 -0.408 0.000 2.015 220 A HA -0.141 4.179 4.320 -0.000 0.000 0.219 220 A C 2.439 179.908 177.584 -0.192 0.000 1.163 220 A CA 1.928 53.465 52.037 -0.834 0.000 0.646 220 A CB -0.316 18.020 19.000 -1.107 0.000 0.806 220 A HN 0.374 nan 8.150 nan 0.000 0.448 221 S N -0.996 114.687 115.700 -0.029 0.000 2.439 221 S HA -0.005 4.465 4.470 -0.000 0.000 0.224 221 S C 1.836 176.564 174.600 0.213 0.000 1.029 221 S CA 1.020 59.285 58.200 0.108 0.000 0.946 221 S CB -0.026 63.249 63.200 0.125 0.000 0.797 221 S HN 0.674 nan 8.310 nan 0.000 0.504 222 K N 1.980 122.512 120.400 0.220 0.000 2.209 222 K HA -0.066 4.254 4.320 -0.000 0.000 0.204 222 K C 1.715 178.348 176.600 0.055 0.000 1.048 222 K CA 1.308 57.682 56.287 0.146 0.000 0.940 222 K CB -0.174 32.398 32.500 0.120 0.000 0.729 222 K HN 0.353 nan 8.250 nan 0.000 0.451 223 V N -1.732 118.194 119.914 0.019 0.000 3.380 223 V HA -0.048 4.072 4.120 -0.000 0.000 0.268 223 V C 1.015 177.080 176.094 -0.048 0.000 1.168 223 V CA 1.409 63.638 62.300 -0.120 0.000 1.156 223 V CB -0.808 30.873 31.823 -0.237 0.000 0.785 223 V HN 0.282 nan 8.190 nan 0.000 0.487 224 N N 1.487 120.205 118.700 0.030 0.000 2.396 224 N HA 0.276 5.016 4.740 -0.000 0.000 0.180 224 N C 0.796 176.224 175.510 -0.137 0.000 1.028 224 N CA 0.894 53.953 53.050 0.014 0.000 0.893 224 N CB 0.028 38.585 38.487 0.116 0.000 0.967 224 N HN 0.645 nan 8.380 nan 0.000 0.440 225 A N 0.377 123.020 122.820 -0.294 0.000 3.399 225 A HA 0.224 4.544 4.320 -0.000 0.000 0.262 225 A C -2.134 175.196 177.584 -0.423 0.000 1.145 225 A CA -0.763 50.980 52.037 -0.491 0.000 0.916 225 A CB 0.493 18.919 19.000 -0.957 0.000 1.360 225 A HN -0.069 nan 8.150 nan 0.000 0.628 226 P HA -0.067 nan 4.420 nan 0.000 0.223 226 P C 1.133 178.360 177.300 -0.122 0.000 1.151 226 P CA 1.290 64.287 63.100 -0.172 0.000 0.787 226 P CB 0.372 31.966 31.700 -0.176 0.000 0.788 227 S N -1.282 114.379 115.700 -0.065 0.000 2.524 227 S HA 0.087 4.556 4.470 -0.000 0.000 0.216 227 S C 1.729 176.290 174.600 -0.066 0.000 0.987 227 S CA 0.063 58.263 58.200 -0.000 0.000 0.909 227 S CB -0.078 63.148 63.200 0.045 0.000 0.781 227 S HN -0.009 nan 8.310 nan 0.000 0.521 228 V N -0.403 119.407 119.914 -0.172 0.000 2.911 228 V HA 0.224 4.344 4.120 -0.000 0.000 0.237 228 V C -0.152 175.861 176.094 -0.135 0.000 1.156 228 V CA 0.258 62.456 62.300 -0.170 0.000 1.180 228 V CB -0.160 31.511 31.823 -0.254 0.000 0.932 228 V HN 0.326 nan 8.190 nan 0.000 0.483 229 Y N 2.099 122.188 120.300 -0.352 0.000 2.465 229 Y HA 0.268 4.818 4.550 -0.000 0.000 0.331 229 Y C 0.441 176.065 175.900 -0.459 0.000 1.102 229 Y CA -0.726 56.954 58.100 -0.700 0.000 1.358 229 Y CB -0.318 37.243 38.460 -1.498 0.000 1.213 229 Y HN 0.271 nan 8.280 nan 0.000 0.525 230 N N 3.342 122.069 118.700 0.046 0.000 2.443 230 N HA 0.329 5.069 4.740 -0.000 0.000 0.269 230 N C 0.551 176.245 175.510 0.306 0.000 0.985 230 N CA -0.346 52.787 53.050 0.139 0.000 0.921 230 N CB 0.671 39.232 38.487 0.124 0.000 1.195 230 N HN 0.605 nan 8.380 nan 0.000 0.492 231 I N 2.523 123.212 120.570 0.198 0.000 2.286 231 I HA -0.208 3.962 4.170 -0.000 0.000 0.248 231 I C 1.460 177.652 176.117 0.124 0.000 1.115 231 I CA 0.805 62.211 61.300 0.177 0.000 1.392 231 I CB -0.139 37.823 38.000 -0.063 0.000 1.065 231 I HN 0.655 nan 8.210 nan 0.000 0.418 232 N N 0.676 119.443 118.700 0.112 0.000 2.171 232 N HA -0.133 4.607 4.740 -0.000 0.000 0.184 232 N C 0.740 176.293 175.510 0.072 0.000 1.021 232 N CA 0.911 54.014 53.050 0.089 0.000 0.854 232 N CB -0.023 38.516 38.487 0.087 0.000 0.994 232 N HN 0.145 nan 8.380 nan 0.000 0.426 233 N N 0.403 119.157 118.700 0.091 0.000 2.804 233 N HA 0.203 4.943 4.740 -0.000 0.000 0.251 233 N C -1.477 174.099 175.510 0.110 0.000 1.250 233 N CA -0.130 52.966 53.050 0.077 0.000 0.820 233 N CB 0.147 38.675 38.487 0.069 0.000 1.156 233 N HN -0.001 nan 8.380 nan 0.000 0.512 234 M N 1.563 121.214 119.600 0.084 0.000 2.188 234 M HA 0.147 4.626 4.480 -0.000 0.000 0.354 234 M C 0.805 177.161 176.300 0.092 0.000 1.342 234 M CA -0.324 55.044 55.300 0.113 0.000 1.117 234 M CB 0.726 33.254 32.600 -0.121 0.000 1.670 234 M HN 0.526 nan 8.290 nan 0.000 0.466 235 S N 1.296 117.103 115.700 0.177 0.000 2.600 235 S HA 0.068 4.538 4.470 -0.000 0.000 0.265 235 S C 0.898 175.541 174.600 0.072 0.000 1.325 235 S CA -0.506 57.768 58.200 0.124 0.000 1.002 235 S CB 1.149 64.450 63.200 0.169 0.000 0.921 235 S HN 0.770 nan 8.310 nan 0.000 0.554 236 E N 1.376 121.606 120.200 0.049 0.000 2.110 236 E HA -0.191 4.158 4.350 -0.000 0.000 0.193 236 E C 1.580 178.195 176.600 0.025 0.000 0.988 236 E CA 1.705 58.116 56.400 0.019 0.000 0.804 236 E CB -0.372 29.340 29.700 0.020 0.000 0.745 236 E HN 0.665 nan 8.360 nan 0.000 0.458 237 N N -0.441 118.301 118.700 0.070 0.000 2.106 237 N HA -0.132 4.608 4.740 -0.000 0.000 0.188 237 N C 1.574 177.104 175.510 0.034 0.000 1.029 237 N CA 1.119 54.217 53.050 0.080 0.000 0.848 237 N CB -0.493 38.084 38.487 0.150 0.000 1.007 237 N HN 0.214 nan 8.380 nan 0.000 0.423 238 F N 2.448 122.254 119.950 -0.239 0.000 2.065 238 F HA -0.234 4.293 4.527 -0.000 0.000 0.298 238 F C 2.718 178.313 175.800 -0.341 0.000 1.112 238 F CA 1.820 59.457 58.000 -0.605 0.000 1.212 238 F CB -1.296 37.397 39.000 -0.512 0.000 0.975 238 F HN 0.041 nan 8.300 nan 0.000 0.476 239 T N -0.307 114.117 114.554 -0.216 0.000 2.653 239 T HA -0.269 4.081 4.350 -0.000 0.000 0.268 239 T C 1.911 176.514 174.700 -0.161 0.000 1.035 239 T CA 2.038 63.989 62.100 -0.248 0.000 1.154 239 T CB -0.287 68.443 68.868 -0.229 0.000 0.862 239 T HN 0.343 nan 8.240 nan 0.000 0.441 240 Q N 0.198 119.948 119.800 -0.084 0.000 2.224 240 Q HA 0.063 4.403 4.340 -0.000 0.000 0.203 240 Q C 2.647 178.621 176.000 -0.043 0.000 0.970 240 Q CA 0.897 56.671 55.803 -0.050 0.000 0.865 240 Q CB -0.319 28.411 28.738 -0.013 0.000 0.922 240 Q HN 0.516 nan 8.270 nan 0.000 0.445 241 R N -0.013 120.457 120.500 -0.050 0.000 2.066 241 R HA -0.030 4.310 4.340 -0.000 0.000 0.232 241 R C 2.393 178.662 176.300 -0.052 0.000 1.131 241 R CA 0.792 56.877 56.100 -0.025 0.000 0.955 241 R CB -1.173 29.121 30.300 -0.011 0.000 0.851 241 R HN 0.136 nan 8.270 nan 0.000 0.432 242 V N 1.243 121.081 119.914 -0.126 0.000 2.332 242 V HA -0.251 3.869 4.120 -0.000 0.000 0.248 242 V C 2.365 178.392 176.094 -0.112 0.000 1.055 242 V CA 2.101 64.305 62.300 -0.160 0.000 1.038 242 V CB -0.623 31.004 31.823 -0.327 0.000 0.651 242 V HN 0.275 nan 8.190 nan 0.000 0.450 243 S N -0.272 115.367 115.700 -0.103 0.000 2.370 243 S HA -0.224 4.246 4.470 -0.000 0.000 0.226 243 S C 2.086 176.698 174.600 0.020 0.000 1.033 243 S CA 2.061 60.231 58.200 -0.051 0.000 1.011 243 S CB -0.480 62.692 63.200 -0.047 0.000 0.852 243 S HN 0.709 nan 8.310 nan 0.000 0.457 244 T N 2.500 117.060 114.554 0.010 0.000 2.737 244 T HA -0.091 4.259 4.350 -0.000 0.000 0.265 244 T C 1.843 176.566 174.700 0.038 0.000 1.038 244 T CA 1.131 63.250 62.100 0.031 0.000 1.144 244 T CB -0.538 68.344 68.868 0.023 0.000 0.866 244 T HN 0.289 nan 8.240 nan 0.000 0.434 245 N N 1.369 120.077 118.700 0.013 0.000 2.036 245 N HA -0.081 4.659 4.740 -0.000 0.000 0.195 245 N C 1.851 177.385 175.510 0.040 0.000 1.037 245 N CA 1.421 54.474 53.050 0.005 0.000 0.855 245 N CB -0.600 37.862 38.487 -0.042 0.000 1.033 245 N HN 0.356 nan 8.380 nan 0.000 0.423 246 L N 0.882 122.136 121.223 0.052 0.000 2.012 246 L HA -0.173 4.167 4.340 -0.000 0.000 0.210 246 L C 2.521 179.551 176.870 0.267 0.000 1.073 246 L CA 1.593 56.519 54.840 0.143 0.000 0.748 246 L CB -0.547 41.559 42.059 0.077 0.000 0.891 246 L HN 0.371 nan 8.230 nan 0.000 0.431 247 E N 0.555 120.902 120.200 0.246 0.000 2.110 247 E HA -0.257 4.093 4.350 -0.000 0.000 0.193 247 E C 2.148 178.759 176.600 0.018 0.000 0.988 247 E CA 1.310 57.759 56.400 0.082 0.000 0.804 247 E CB 0.128 29.857 29.700 0.048 0.000 0.745 247 E HN 0.382 nan 8.360 nan 0.000 0.458 248 K N -0.174 120.262 120.400 0.060 0.000 2.103 248 K HA -0.059 4.260 4.320 -0.000 0.000 0.204 248 K C 2.206 178.879 176.600 0.123 0.000 1.052 248 K CA 1.435 57.763 56.287 0.069 0.000 0.945 248 K CB -0.042 32.500 32.500 0.071 0.000 0.722 248 K HN 0.176 nan 8.250 nan 0.000 0.443 249 M N 0.776 120.464 119.600 0.146 0.000 2.106 249 M HA -0.241 4.239 4.480 -0.000 0.000 0.259 249 M C 2.288 178.705 176.300 0.195 0.000 1.068 249 M CA 1.629 57.071 55.300 0.237 0.000 1.100 249 M CB -0.195 32.508 32.600 0.172 0.000 1.351 249 M HN 0.040 nan 8.290 nan 0.000 0.404 250 K N 0.515 120.971 120.400 0.093 0.000 1.985 250 K HA -0.208 4.112 4.320 -0.000 0.000 0.210 250 K C 1.878 178.456 176.600 -0.035 0.000 1.047 250 K CA 1.785 58.066 56.287 -0.011 0.000 0.932 250 K CB -0.174 32.206 32.500 -0.201 0.000 0.716 250 K HN 0.445 nan 8.250 nan 0.000 0.439 251 Q N 0.010 119.784 119.800 -0.043 0.000 2.234 251 Q HA -0.189 4.150 4.340 -0.000 0.000 0.206 251 Q C 1.524 177.513 176.000 -0.018 0.000 0.980 251 Q CA 1.410 57.191 55.803 -0.037 0.000 0.869 251 Q CB 0.022 28.746 28.738 -0.024 0.000 0.912 251 Q HN 0.418 nan 8.270 nan 0.000 0.436 252 Q N -0.309 119.502 119.800 0.018 0.000 2.247 252 Q HA 0.075 4.415 4.340 -0.000 0.000 0.204 252 Q C -0.534 175.322 176.000 -0.241 0.000 0.872 252 Q CA -0.279 55.501 55.803 -0.040 0.000 0.951 252 Q CB 0.755 29.565 28.738 0.119 0.000 1.099 252 Q HN 0.281 nan 8.270 nan 0.000 0.501 253 N N -1.045 117.574 118.700 -0.135 0.000 2.815 253 N HA -0.204 4.535 4.740 -0.000 0.000 0.248 253 N C -0.609 174.767 175.510 -0.223 0.000 1.110 253 N CA 0.768 53.723 53.050 -0.158 0.000 0.699 253 N CB -1.592 36.789 38.487 -0.177 0.000 1.040 253 N HN 0.385 nan 8.380 nan 0.000 0.555 254 Y N 0.026 120.367 120.300 0.069 0.000 2.476 254 Y HA 0.341 4.891 4.550 -0.000 0.000 0.283 254 Y C 1.704 177.665 175.900 0.102 0.000 1.109 254 Y CA 0.466 58.630 58.100 0.108 0.000 1.246 254 Y CB 0.461 39.005 38.460 0.139 0.000 1.068 254 Y HN 0.382 nan 8.280 nan 0.000 0.552 255 I N -1.873 118.810 120.570 0.189 0.000 3.206 255 I HA 0.566 4.736 4.170 -0.000 0.000 0.313 255 I C -0.901 175.250 176.117 0.057 0.000 1.103 255 I CA -1.422 59.938 61.300 0.100 0.000 0.985 255 I CB 2.225 40.265 38.000 0.066 0.000 1.240 255 I HN -0.057 nan 8.210 nan 0.000 0.464 256 N N 0.158 118.882 118.700 0.039 0.000 2.815 256 N HA 0.301 5.041 4.740 -0.000 0.000 0.315 256 N C 0.335 175.877 175.510 0.054 0.000 1.320 256 N CA -0.651 52.414 53.050 0.025 0.000 0.846 256 N CB 0.568 39.063 38.487 0.013 0.000 1.344 256 N HN 0.751 nan 8.380 nan 0.000 0.593 257 E N -0.634 119.589 120.200 0.037 0.000 2.118 257 E HA -0.126 4.224 4.350 -0.000 0.000 0.195 257 E C 0.972 177.632 176.600 0.100 0.000 0.992 257 E CA 2.036 58.481 56.400 0.075 0.000 0.804 257 E CB -0.616 29.102 29.700 0.030 0.000 0.741 257 E HN 0.705 nan 8.360 nan 0.000 0.458 258 T N 0.429 115.009 114.554 0.043 0.000 2.643 258 T HA -0.189 4.161 4.350 -0.000 0.000 0.264 258 T C 1.831 176.529 174.700 -0.003 0.000 1.045 258 T CA 1.520 63.629 62.100 0.014 0.000 1.155 258 T CB -0.431 68.435 68.868 -0.004 0.000 0.863 258 T HN 0.249 nan 8.240 nan 0.000 0.420 259 Q N -0.193 119.599 119.800 -0.013 0.000 2.062 259 Q HA -0.213 4.127 4.340 -0.000 0.000 0.209 259 Q C 2.131 178.104 176.000 -0.045 0.000 0.996 259 Q CA 2.108 57.877 55.803 -0.058 0.000 0.859 259 Q CB -0.504 28.187 28.738 -0.079 0.000 0.920 259 Q HN 0.598 nan 8.270 nan 0.000 0.415 260 Y N 1.524 121.777 120.300 -0.079 0.000 2.040 260 Y HA -0.360 4.190 4.550 -0.000 0.000 0.275 260 Y C 2.380 178.239 175.900 -0.069 0.000 1.171 260 Y CA 2.057 60.117 58.100 -0.068 0.000 1.123 260 Y CB -0.171 38.262 38.460 -0.045 0.000 0.963 260 Y HN 0.119 nan 8.280 nan 0.000 0.493 261 Q N -0.232 119.536 119.800 -0.052 0.000 2.084 261 Q HA -0.240 4.099 4.340 -0.000 0.000 0.202 261 Q C 2.278 178.169 176.000 -0.182 0.000 0.978 261 Q CA 1.832 57.549 55.803 -0.142 0.000 0.844 261 Q CB -0.659 28.075 28.738 -0.007 0.000 0.898 261 Q HN 0.571 nan 8.270 nan 0.000 0.426 262 Q N 0.702 120.422 119.800 -0.133 0.000 2.096 262 Q HA -0.104 4.236 4.340 -0.000 0.000 0.204 262 Q C 1.824 177.713 176.000 -0.184 0.000 0.982 262 Q CA 2.033 57.754 55.803 -0.136 0.000 0.850 262 Q CB -0.454 28.218 28.738 -0.110 0.000 0.901 262 Q HN 0.324 nan 8.270 nan 0.000 0.422 263 A N -0.200 122.481 122.820 -0.231 0.000 1.898 263 A HA -0.129 4.191 4.320 -0.000 0.000 0.216 263 A C 2.000 179.405 177.584 -0.298 0.000 1.181 263 A CA 1.685 53.568 52.037 -0.257 0.000 0.620 263 A CB -0.487 18.361 19.000 -0.254 0.000 0.819 263 A HN 0.422 nan 8.150 nan 0.000 0.442 264 M N 0.654 120.003 119.600 -0.419 0.000 2.108 264 M HA -0.118 4.362 4.480 -0.000 0.000 0.261 264 M C 2.316 178.472 176.300 -0.240 0.000 1.066 264 M CA 1.906 56.976 55.300 -0.382 0.000 1.107 264 M CB -1.719 30.569 32.600 -0.521 0.000 1.356 264 M HN 0.470 nan 8.290 nan 0.000 0.406 265 S N 0.608 116.186 115.700 -0.203 0.000 2.353 265 S HA -0.207 4.263 4.470 -0.000 0.000 0.222 265 S C 1.852 176.371 174.600 -0.136 0.000 1.035 265 S CA 1.318 59.433 58.200 -0.142 0.000 1.025 265 S CB -0.536 62.595 63.200 -0.115 0.000 0.902 265 S HN 0.560 nan 8.310 nan 0.000 0.440 266 Q N 0.399 120.108 119.800 -0.151 0.000 2.096 266 Q HA -0.094 4.246 4.340 -0.000 0.000 0.204 266 Q C 2.277 178.187 176.000 -0.150 0.000 0.982 266 Q CA 1.147 56.864 55.803 -0.143 0.000 0.850 266 Q CB -0.428 28.215 28.738 -0.158 0.000 0.901 266 Q HN 0.354 nan 8.270 nan 0.000 0.422 267 L N 1.137 122.254 121.223 -0.177 0.000 2.027 267 L HA -0.070 4.270 4.340 -0.000 0.000 0.206 267 L C 0.630 177.412 176.870 -0.147 0.000 1.074 267 L CA 1.337 56.068 54.840 -0.181 0.000 0.745 267 L CB -0.569 41.364 42.059 -0.210 0.000 0.898 267 L HN 0.089 nan 8.230 nan 0.000 0.433 268 N N 0.000 118.620 118.700 -0.134 0.000 1.763 268 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 268 N CA 0.000 52.989 53.050 -0.102 0.000 0.885 268 N CB 0.000 38.431 38.487 -0.093 0.000 1.341 268 N HN 0.000 nan 8.380 nan 0.000 0.667