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 3egc_1_A DATA FIRST_RESID 66 DATA SEQUENCE RSNVVGLIVS DIENVFFAEV ASGVESEARH KGYSVLLANT AEDIVREREA DATA SEQUENCE VGQFFERRVD GLILAPSEGE HDYLRTELPK TFPIVAVNRE LRIPGCGAVL DATA SEQUENCE SENVRGARTA VEYLIARGHT RIGAIVGSAG LMTSRERLKG FRAAMSAAGL DATA SEQUENCE PVRQEWIAAX XXXXXNGRDG AIKVLTGXDR PTALLTSSHR ITEGAMQALN DATA SEQUENCE VLGLRYGPDV EIVSFDNLPW MAFLDPPLPV VEQPTRRIGQ EAMRMLIHMI DATA SEQUENCE EGTGNATEMR LQTRFVTH 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 66 R HA 0.000 nan 4.340 nan 0.000 0.208 66 R C 0.000 176.279 176.300 -0.035 0.000 0.893 66 R CA 0.000 56.095 56.100 -0.008 0.000 0.921 66 R CB 0.000 30.305 30.300 0.008 0.000 0.687 67 S N 0.773 116.464 115.700 -0.014 0.000 2.470 67 S HA 0.074 4.590 4.470 0.076 0.000 0.225 67 S C 0.481 175.028 174.600 -0.088 0.000 1.006 67 S CA 0.814 58.993 58.200 -0.035 0.000 0.934 67 S CB -0.474 62.723 63.200 -0.005 0.000 0.778 67 S HN 0.534 nan 8.310 nan 0.000 0.517 68 N N -0.363 118.253 118.700 -0.139 0.000 2.747 68 N HA -0.113 4.673 4.740 0.076 0.000 0.249 68 N C -1.343 174.124 175.510 -0.072 0.000 1.107 68 N CA 0.703 53.536 53.050 -0.363 0.000 0.707 68 N CB -1.448 36.751 38.487 -0.481 0.000 1.054 68 N HN 0.361 nan 8.380 nan 0.000 0.555 69 V N 0.213 120.176 119.914 0.081 0.000 2.588 69 V HA 0.677 4.843 4.120 0.076 0.000 0.304 69 V C 0.154 176.315 176.094 0.110 0.000 1.042 69 V CA -0.771 61.573 62.300 0.072 0.000 0.877 69 V CB 2.207 34.025 31.823 -0.009 0.000 0.996 69 V HN -0.102 nan 8.190 nan 0.000 0.425 70 V N 2.355 122.306 119.914 0.062 0.000 2.864 70 V HA 0.815 4.980 4.120 0.076 0.000 0.314 70 V C 0.506 176.547 176.094 -0.089 0.000 1.073 70 V CA -0.392 61.914 62.300 0.011 0.000 0.956 70 V CB 2.438 34.248 31.823 -0.021 0.000 1.023 70 V HN 0.985 nan 8.190 nan 0.000 0.435 71 G N 2.600 111.362 108.800 -0.064 0.000 2.322 71 G HA2 0.572 4.577 3.960 0.076 0.000 0.309 71 G HA3 0.572 4.577 3.960 0.076 0.000 0.309 71 G C -1.297 173.664 174.900 0.102 0.000 1.121 71 G CA -0.297 44.709 45.100 -0.156 0.000 0.886 71 G HN 0.523 nan 8.290 nan 0.000 0.447 72 L N 3.769 125.078 121.223 0.144 0.000 2.298 72 L HA 0.676 5.062 4.340 0.076 0.000 0.284 72 L C -0.703 176.344 176.870 0.295 0.000 1.013 72 L CA -0.792 54.158 54.840 0.185 0.000 0.824 72 L CB 1.035 43.159 42.059 0.109 0.000 1.221 72 L HN 0.417 nan 8.230 nan 0.000 0.418 73 I N 5.866 126.574 120.570 0.231 0.000 2.418 73 I HA 0.482 4.698 4.170 0.076 0.000 0.287 73 I C -0.873 175.285 176.117 0.070 0.000 1.008 73 I CA -0.755 60.644 61.300 0.164 0.000 1.104 73 I CB 1.969 40.051 38.000 0.137 0.000 1.264 73 I HN 0.283 nan 8.210 nan 0.000 0.438 74 V N 4.867 124.786 119.914 0.008 0.000 2.604 74 V HA 0.187 4.352 4.120 0.076 0.000 0.305 74 V C 0.899 176.845 176.094 -0.247 0.000 1.043 74 V CA -0.235 61.998 62.300 -0.113 0.000 0.888 74 V CB 2.354 34.157 31.823 -0.034 0.000 0.995 74 V HN 0.921 nan 8.190 nan 0.000 0.429 75 S N 1.803 117.206 115.700 -0.495 0.000 2.428 75 S HA -0.006 4.510 4.470 0.076 0.000 0.230 75 S C 0.519 174.890 174.600 -0.381 0.000 1.014 75 S CA 0.994 58.944 58.200 -0.415 0.000 0.957 75 S CB 0.020 62.976 63.200 -0.407 0.000 0.784 75 S HN 0.800 nan 8.310 nan 0.000 0.499 76 D N -0.455 119.615 120.400 -0.550 0.000 2.445 76 D HA 0.261 4.946 4.640 0.076 0.000 0.236 76 D C 0.080 176.442 176.300 0.102 0.000 1.315 76 D CA -0.485 53.442 54.000 -0.123 0.000 0.924 76 D CB 0.262 41.090 40.800 0.047 0.000 1.447 76 D HN 0.032 nan 8.370 nan 0.000 0.532 77 I N 2.381 122.997 120.570 0.077 0.000 2.423 77 I HA -0.131 4.085 4.170 0.076 0.000 0.254 77 I C 1.597 177.824 176.117 0.182 0.000 1.151 77 I CA 1.656 63.049 61.300 0.155 0.000 1.421 77 I CB 0.142 38.202 38.000 0.099 0.000 1.079 77 I HN 0.382 nan 8.210 nan 0.000 0.431 78 E N -0.108 120.186 120.200 0.157 0.000 2.347 78 E HA -0.119 4.276 4.350 0.076 0.000 0.196 78 E C 0.644 177.364 176.600 0.201 0.000 1.008 78 E CA 0.019 56.507 56.400 0.146 0.000 0.852 78 E CB -0.282 29.482 29.700 0.107 0.000 0.783 78 E HN 0.386 nan 8.360 nan 0.000 0.505 79 N N 0.896 119.771 118.700 0.292 0.000 2.444 79 N HA -0.024 4.762 4.740 0.076 0.000 0.271 79 N C 0.744 176.460 175.510 0.344 0.000 1.069 79 N CA 0.027 53.302 53.050 0.374 0.000 0.965 79 N CB 1.723 40.498 38.487 0.479 0.000 1.092 79 N HN -0.179 nan 8.380 nan 0.000 0.476 80 V N 4.780 124.856 119.914 0.270 0.000 2.594 80 V HA -0.198 3.968 4.120 0.076 0.000 0.253 80 V C 1.783 177.924 176.094 0.079 0.000 1.069 80 V CA 1.410 63.781 62.300 0.119 0.000 1.082 80 V CB -1.008 30.813 31.823 -0.004 0.000 0.680 80 V HN 0.702 nan 8.190 nan 0.000 0.469 81 F N 0.623 120.550 119.950 -0.039 0.000 2.043 81 F HA -0.260 4.311 4.527 0.074 0.000 0.297 81 F C 1.947 177.616 175.800 -0.218 0.000 1.121 81 F CA 2.281 60.158 58.000 -0.204 0.000 1.199 81 F CB -0.480 38.292 39.000 -0.381 0.000 0.968 81 F HN 0.223 nan 8.300 nan 0.000 0.478 82 F N 0.568 120.645 119.950 0.211 0.000 2.186 82 F HA -0.037 4.538 4.527 0.079 0.000 0.299 82 F C 2.575 178.377 175.800 0.004 0.000 1.090 82 F CA 0.998 59.056 58.000 0.096 0.000 1.307 82 F CB -1.598 37.526 39.000 0.207 0.000 1.019 82 F HN 0.096 nan 8.300 nan 0.000 0.489 83 A N 0.098 123.025 122.820 0.178 0.000 1.908 83 A HA -0.218 4.148 4.320 0.076 0.000 0.218 83 A C 2.140 179.727 177.584 0.005 0.000 1.181 83 A CA 1.937 54.028 52.037 0.091 0.000 0.627 83 A CB -0.772 18.280 19.000 0.086 0.000 0.818 83 A HN 0.443 nan 8.150 nan 0.000 0.445 84 E N -0.535 119.624 120.200 -0.068 0.000 2.152 84 E HA -0.072 4.323 4.350 0.076 0.000 0.192 84 E C 1.936 178.442 176.600 -0.157 0.000 0.983 84 E CA 0.987 57.315 56.400 -0.119 0.000 0.818 84 E CB -0.188 29.413 29.700 -0.165 0.000 0.758 84 E HN 0.403 nan 8.360 nan 0.000 0.467 85 V N 1.434 121.210 119.914 -0.230 0.000 2.358 85 V HA -0.263 3.903 4.120 0.076 0.000 0.246 85 V C 2.336 178.400 176.094 -0.049 0.000 1.047 85 V CA 1.828 64.020 62.300 -0.179 0.000 1.035 85 V CB -0.640 31.070 31.823 -0.189 0.000 0.658 85 V HN 0.310 nan 8.190 nan 0.000 0.452 86 A N -0.573 122.251 122.820 0.006 0.000 1.902 86 A HA -0.255 4.110 4.320 0.076 0.000 0.217 86 A C 2.567 180.157 177.584 0.010 0.000 1.181 86 A CA 2.274 54.332 52.037 0.034 0.000 0.623 86 A CB -0.876 18.164 19.000 0.067 0.000 0.818 86 A HN 0.494 nan 8.150 nan 0.000 0.443 87 S N -0.526 115.171 115.700 -0.005 0.000 2.359 87 S HA -0.101 4.414 4.470 0.076 0.000 0.223 87 S C 2.085 176.672 174.600 -0.021 0.000 1.039 87 S CA 2.061 60.254 58.200 -0.011 0.000 1.042 87 S CB -0.836 62.350 63.200 -0.022 0.000 0.915 87 S HN 0.730 nan 8.310 nan 0.000 0.439 88 G N 0.621 109.398 108.800 -0.039 0.000 2.418 88 G HA2 -0.141 3.865 3.960 0.076 0.000 0.217 88 G HA3 -0.141 3.865 3.960 0.076 0.000 0.217 88 G C 1.516 176.398 174.900 -0.031 0.000 1.158 88 G CA 1.101 46.175 45.100 -0.042 0.000 0.771 88 G HN 0.484 nan 8.290 nan 0.000 0.545 89 V N 0.666 120.566 119.914 -0.023 0.000 2.295 89 V HA -0.160 4.006 4.120 0.076 0.000 0.246 89 V C 2.728 178.818 176.094 -0.007 0.000 1.049 89 V CA 2.116 64.406 62.300 -0.017 0.000 1.024 89 V CB -0.262 31.560 31.823 -0.002 0.000 0.648 89 V HN 0.421 nan 8.190 nan 0.000 0.447 90 E N -0.146 120.057 120.200 0.005 0.000 2.106 90 E HA -0.198 4.197 4.350 0.076 0.000 0.192 90 E C 2.469 179.083 176.600 0.023 0.000 0.984 90 E CA 1.535 57.945 56.400 0.017 0.000 0.806 90 E CB -0.099 29.613 29.700 0.019 0.000 0.750 90 E HN 0.516 nan 8.360 nan 0.000 0.458 91 S N 0.238 115.946 115.700 0.013 0.000 2.368 91 S HA -0.172 4.343 4.470 0.076 0.000 0.224 91 S C 1.860 176.482 174.600 0.036 0.000 1.029 91 S CA 1.551 59.762 58.200 0.018 0.000 0.988 91 S CB -0.131 63.066 63.200 -0.006 0.000 0.838 91 S HN 0.225 nan 8.310 nan 0.000 0.462 92 E N 1.233 121.441 120.200 0.014 0.000 2.106 92 E HA 0.084 4.480 4.350 0.076 0.000 0.192 92 E C 1.957 178.596 176.600 0.065 0.000 0.984 92 E CA 1.305 57.721 56.400 0.026 0.000 0.806 92 E CB -0.596 29.090 29.700 -0.024 0.000 0.750 92 E HN 0.477 nan 8.360 nan 0.000 0.458 93 A N 0.892 123.734 122.820 0.037 0.000 1.877 93 A HA -0.199 4.166 4.320 0.076 0.000 0.216 93 A C 2.295 179.963 177.584 0.139 0.000 1.186 93 A CA 1.835 53.916 52.037 0.072 0.000 0.620 93 A CB -0.659 18.373 19.000 0.055 0.000 0.822 93 A HN 0.267 nan 8.150 nan 0.000 0.443 94 R N -1.137 119.423 120.500 0.100 0.000 2.080 94 R HA -0.231 4.154 4.340 0.076 0.000 0.236 94 R C 2.299 178.655 176.300 0.094 0.000 1.137 94 R CA 1.893 58.044 56.100 0.084 0.000 0.943 94 R CB -0.599 29.740 30.300 0.065 0.000 0.846 94 R HN 0.794 nan 8.270 nan 0.000 0.431 95 H N 0.249 119.336 119.070 0.027 0.000 2.457 95 H HA -0.091 4.510 4.556 0.075 0.000 0.297 95 H C 0.508 175.857 175.328 0.036 0.000 1.092 95 H CA 1.399 57.460 56.048 0.021 0.000 1.309 95 H CB 0.362 30.128 29.762 0.007 0.000 1.382 95 H HN 0.122 nan 8.280 nan 0.000 0.535 96 K N -0.498 119.920 120.400 0.030 0.000 2.372 96 K HA 0.122 4.488 4.320 0.076 0.000 0.200 96 K C 1.010 177.665 176.600 0.091 0.000 1.022 96 K CA 0.552 56.859 56.287 0.033 0.000 1.125 96 K CB 0.801 33.403 32.500 0.169 0.000 0.855 96 K HN 0.450 nan 8.250 nan 0.000 0.524 97 G N 1.657 110.482 108.800 0.041 0.000 2.160 97 G HA2 -0.289 3.717 3.960 0.076 0.000 0.251 97 G HA3 -0.289 3.717 3.960 0.076 0.000 0.251 97 G C -0.428 174.406 174.900 -0.110 0.000 1.008 97 G CA 0.104 45.178 45.100 -0.043 0.000 0.724 97 G HN 0.244 nan 8.290 nan 0.000 0.514 98 Y N 0.700 120.978 120.300 -0.037 0.000 2.352 98 Y HA 0.654 5.242 4.550 0.065 0.000 0.326 98 Y C 1.021 176.903 175.900 -0.031 0.000 1.166 98 Y CA -0.405 57.675 58.100 -0.035 0.000 1.182 98 Y CB 1.720 40.158 38.460 -0.037 0.000 1.216 98 Y HN 0.124 nan 8.280 nan 0.000 0.474 99 S N 0.964 116.724 115.700 0.101 0.000 2.654 99 S HA 0.659 5.175 4.470 0.076 0.000 0.283 99 S C -0.988 173.638 174.600 0.044 0.000 1.180 99 S CA -0.780 57.449 58.200 0.048 0.000 1.021 99 S CB 1.252 64.451 63.200 -0.000 0.000 1.018 99 S HN 0.327 nan 8.310 nan 0.000 0.532 100 V N 3.132 123.051 119.914 0.008 0.000 2.376 100 V HA 0.367 4.533 4.120 0.076 0.000 0.287 100 V C -0.466 175.592 176.094 -0.059 0.000 1.015 100 V CA -0.533 61.754 62.300 -0.021 0.000 0.834 100 V CB 1.099 32.925 31.823 0.005 0.000 1.001 100 V HN 0.694 nan 8.190 nan 0.000 0.428 101 L N 5.179 126.301 121.223 -0.168 0.000 2.326 101 L HA 0.512 4.898 4.340 0.076 0.000 0.278 101 L C -0.422 176.393 176.870 -0.091 0.000 1.092 101 L CA -0.437 54.260 54.840 -0.238 0.000 0.810 101 L CB 1.537 43.208 42.059 -0.647 0.000 1.153 101 L HN 0.516 nan 8.230 nan 0.000 0.439 102 L N 4.129 125.429 121.223 0.130 0.000 2.322 102 L HA 0.813 5.199 4.340 0.076 0.000 0.281 102 L C -0.516 176.586 176.870 0.387 0.000 1.014 102 L CA 0.021 55.005 54.840 0.240 0.000 0.815 102 L CB 1.583 43.724 42.059 0.137 0.000 1.247 102 L HN 0.615 nan 8.230 nan 0.000 0.421 103 A N 3.763 126.793 122.820 0.351 0.000 2.386 103 A HA 0.728 5.093 4.320 0.076 0.000 0.311 103 A C -1.326 176.296 177.584 0.064 0.000 1.068 103 A CA -0.670 51.451 52.037 0.140 0.000 0.743 103 A CB 1.232 20.169 19.000 -0.104 0.000 1.258 103 A HN 0.723 nan 8.150 nan 0.000 0.429 104 N N 0.343 119.056 118.700 0.021 0.000 2.399 104 N HA 0.413 5.199 4.740 0.076 0.000 0.280 104 N C 0.649 176.140 175.510 -0.032 0.000 1.008 104 N CA 0.261 53.308 53.050 -0.004 0.000 0.894 104 N CB 1.743 40.238 38.487 0.014 0.000 1.273 104 N HN 0.580 nan 8.380 nan 0.000 0.486 105 T N 0.990 115.512 114.554 -0.054 0.000 3.037 105 T HA 0.232 4.627 4.350 0.076 0.000 0.251 105 T C 0.981 175.652 174.700 -0.049 0.000 1.079 105 T CA 0.424 62.491 62.100 -0.056 0.000 1.067 105 T CB -0.300 68.535 68.868 -0.056 0.000 0.948 105 T HN 0.827 nan 8.240 nan 0.000 0.496 106 A N 1.969 124.759 122.820 -0.051 0.000 2.748 106 A HA -0.194 4.171 4.320 0.076 0.000 0.297 106 A C 0.843 178.405 177.584 -0.035 0.000 1.508 106 A CA 1.184 53.200 52.037 -0.035 0.000 0.799 106 A CB -2.239 16.751 19.000 -0.017 0.000 1.011 106 A HN 0.644 nan 8.150 nan 0.000 0.500 107 E N -2.028 118.141 120.200 -0.051 0.000 3.070 107 E HA -0.229 4.167 4.350 0.076 0.000 0.285 107 E C -0.311 176.274 176.600 -0.025 0.000 0.972 107 E CA 1.467 57.846 56.400 -0.035 0.000 0.915 107 E CB -1.568 28.121 29.700 -0.019 0.000 1.466 107 E HN 1.023 nan 8.360 nan 0.000 0.432 108 D N 0.312 120.692 120.400 -0.033 0.000 2.392 108 D HA 0.260 4.946 4.640 0.076 0.000 0.228 108 D C 0.965 177.238 176.300 -0.045 0.000 1.074 108 D CA -0.484 53.493 54.000 -0.038 0.000 0.838 108 D CB 0.629 41.404 40.800 -0.042 0.000 1.067 108 D HN -0.008 nan 8.370 nan 0.000 0.511 109 I N 4.115 124.655 120.570 -0.050 0.000 2.454 109 I HA -0.200 4.016 4.170 0.076 0.000 0.254 109 I C 1.670 177.714 176.117 -0.123 0.000 1.156 109 I CA 1.145 62.404 61.300 -0.070 0.000 1.433 109 I CB 0.303 38.244 38.000 -0.099 0.000 1.082 109 I HN 0.380 nan 8.210 nan 0.000 0.432 110 V N 0.392 120.236 119.914 -0.117 0.000 2.379 110 V HA -0.201 3.964 4.120 0.076 0.000 0.245 110 V C 2.549 178.567 176.094 -0.126 0.000 1.044 110 V CA 1.748 63.965 62.300 -0.138 0.000 1.036 110 V CB -0.700 31.060 31.823 -0.105 0.000 0.664 110 V HN 0.359 nan 8.190 nan 0.000 0.453 111 R N -0.019 120.424 120.500 -0.095 0.000 2.096 111 R HA -0.196 4.190 4.340 0.076 0.000 0.235 111 R C 2.364 178.606 176.300 -0.096 0.000 1.127 111 R CA 1.687 57.733 56.100 -0.090 0.000 0.968 111 R CB -0.317 29.941 30.300 -0.070 0.000 0.861 111 R HN 0.636 nan 8.270 nan 0.000 0.440 112 E N 1.087 121.245 120.200 -0.070 0.000 2.058 112 E HA -0.263 4.133 4.350 0.076 0.000 0.194 112 E C 2.116 178.701 176.600 -0.026 0.000 0.997 112 E CA 1.261 57.649 56.400 -0.019 0.000 0.801 112 E CB 0.021 29.763 29.700 0.071 0.000 0.746 112 E HN 0.188 nan 8.360 nan 0.000 0.450 113 R N 0.311 120.719 120.500 -0.153 0.000 2.096 113 R HA -0.140 4.246 4.340 0.076 0.000 0.235 113 R C 2.117 178.321 176.300 -0.159 0.000 1.127 113 R CA 1.736 57.650 56.100 -0.310 0.000 0.968 113 R CB 0.029 29.916 30.300 -0.689 0.000 0.861 113 R HN 0.254 nan 8.270 nan 0.000 0.440 114 E N -0.293 119.818 120.200 -0.149 0.000 2.106 114 E HA -0.148 4.247 4.350 0.076 0.000 0.192 114 E C 1.926 178.441 176.600 -0.142 0.000 0.984 114 E CA 0.999 57.327 56.400 -0.119 0.000 0.806 114 E CB -0.055 29.580 29.700 -0.109 0.000 0.750 114 E HN 0.429 nan 8.360 nan 0.000 0.458 115 A N 1.032 123.731 122.820 -0.202 0.000 1.902 115 A HA -0.140 4.225 4.320 0.076 0.000 0.217 115 A C 2.507 179.884 177.584 -0.345 0.000 1.181 115 A CA 1.095 52.880 52.037 -0.418 0.000 0.623 115 A CB -0.684 18.029 19.000 -0.478 0.000 0.818 115 A HN 0.107 nan 8.150 nan 0.000 0.443 116 V N -0.061 119.808 119.914 -0.075 0.000 2.287 116 V HA -0.207 3.959 4.120 0.076 0.000 0.248 116 V C 2.836 179.011 176.094 0.135 0.000 1.053 116 V CA 2.123 64.489 62.300 0.110 0.000 1.027 116 V CB -1.434 30.534 31.823 0.242 0.000 0.646 116 V HN 0.616 nan 8.190 nan 0.000 0.447 117 G N -1.450 107.400 108.800 0.083 0.000 2.418 117 G HA2 -0.338 3.668 3.960 0.076 0.000 0.217 117 G HA3 -0.338 3.668 3.960 0.076 0.000 0.217 117 G C 1.535 176.511 174.900 0.127 0.000 1.158 117 G CA 1.001 46.168 45.100 0.112 0.000 0.771 117 G HN 0.543 nan 8.290 nan 0.000 0.545 118 Q N -0.919 118.912 119.800 0.051 0.000 2.050 118 Q HA -0.121 4.265 4.340 0.076 0.000 0.202 118 Q C 2.267 178.424 176.000 0.262 0.000 0.980 118 Q CA 1.249 57.100 55.803 0.080 0.000 0.840 118 Q CB -0.220 28.497 28.738 -0.034 0.000 0.898 118 Q HN 0.407 nan 8.270 nan 0.000 0.424 119 F N -0.246 119.768 119.950 0.107 0.000 2.163 119 F HA -0.105 4.404 4.527 -0.030 0.000 0.297 119 F C 2.060 177.941 175.800 0.134 0.000 1.094 119 F CA 0.375 58.453 58.000 0.130 0.000 1.290 119 F CB -1.145 37.960 39.000 0.175 0.000 1.017 119 F HN 0.159 nan 8.300 nan 0.000 0.483 120 F N 1.907 121.929 119.950 0.120 0.000 2.102 120 F HA -0.237 4.291 4.527 0.002 0.000 0.298 120 F C 2.302 178.073 175.800 -0.048 0.000 1.105 120 F CA 2.040 59.969 58.000 -0.117 0.000 1.239 120 F CB -0.635 38.191 39.000 -0.291 0.000 0.991 120 F HN 0.150 nan 8.300 nan 0.000 0.474 121 E N -0.181 119.974 120.200 -0.074 0.000 2.153 121 E HA -0.196 4.200 4.350 0.076 0.000 0.194 121 E C 1.964 178.484 176.600 -0.133 0.000 0.988 121 E CA 1.388 57.691 56.400 -0.162 0.000 0.811 121 E CB -0.667 29.018 29.700 -0.024 0.000 0.746 121 E HN 0.376 nan 8.360 nan 0.000 0.466 122 R N 0.506 120.990 120.500 -0.027 0.000 2.339 122 R HA 0.113 4.499 4.340 0.076 0.000 0.199 122 R C -0.133 176.135 176.300 -0.054 0.000 1.018 122 R CA 0.096 56.189 56.100 -0.012 0.000 1.036 122 R CB -0.112 30.224 30.300 0.059 0.000 0.899 122 R HN -0.001 nan 8.270 nan 0.000 0.473 123 R N 0.346 120.763 120.500 -0.137 0.000 3.188 123 R HA -0.116 4.270 4.340 0.076 0.000 0.247 123 R C -0.006 176.317 176.300 0.038 0.000 0.918 123 R CA 0.720 56.749 56.100 -0.119 0.000 0.629 123 R CB -2.658 27.560 30.300 -0.137 0.000 1.087 123 R HN 0.240 nan 8.270 nan 0.000 0.462 124 V N -1.949 118.042 119.914 0.127 0.000 2.963 124 V HA 0.109 4.274 4.120 0.076 0.000 0.306 124 V C 1.578 177.857 176.094 0.309 0.000 1.077 124 V CA -0.058 62.347 62.300 0.175 0.000 1.124 124 V CB 0.993 32.913 31.823 0.163 0.000 0.987 124 V HN 0.166 nan 8.190 nan 0.000 0.487 125 D N 2.101 122.623 120.400 0.202 0.000 2.269 125 D HA 0.274 4.960 4.640 0.076 0.000 0.208 125 D C 0.769 177.070 176.300 0.001 0.000 0.963 125 D CA 1.757 55.859 54.000 0.169 0.000 0.864 125 D CB 0.444 41.352 40.800 0.181 0.000 0.936 125 D HN 1.064 nan 8.370 nan 0.000 0.505 126 G N -0.946 107.802 108.800 -0.088 0.000 2.441 126 G HA2 0.493 4.499 3.960 0.076 0.000 0.294 126 G HA3 0.493 4.499 3.960 0.076 0.000 0.294 126 G C -1.984 172.811 174.900 -0.176 0.000 1.393 126 G CA -0.821 43.981 45.100 -0.496 0.000 0.796 126 G HN 0.025 nan 8.290 nan 0.000 0.494 127 L N 0.337 121.447 121.223 -0.188 0.000 2.410 127 L HA 0.576 4.962 4.340 0.076 0.000 0.270 127 L C -0.502 176.374 176.870 0.009 0.000 0.983 127 L CA -0.819 54.054 54.840 0.055 0.000 0.822 127 L CB 2.302 44.500 42.059 0.233 0.000 1.285 127 L HN 0.375 nan 8.230 nan 0.000 0.409 128 I N 4.072 124.668 120.570 0.044 0.000 2.336 128 I HA 0.335 4.551 4.170 0.076 0.000 0.292 128 I C -0.813 175.356 176.117 0.087 0.000 0.991 128 I CA -0.565 60.760 61.300 0.043 0.000 1.227 128 I CB 1.840 39.858 38.000 0.029 0.000 1.366 128 I HN 0.304 nan 8.210 nan 0.000 0.466 129 L N 7.189 128.454 121.223 0.070 0.000 2.372 129 L HA 0.642 5.027 4.340 0.076 0.000 0.274 129 L C -0.259 176.650 176.870 0.065 0.000 0.988 129 L CA -0.331 54.554 54.840 0.075 0.000 0.833 129 L CB 1.481 43.576 42.059 0.060 0.000 1.236 129 L HN 0.630 nan 8.230 nan 0.000 0.410 130 A N 7.101 129.966 122.820 0.075 0.000 2.527 130 A HA 0.694 5.060 4.320 0.076 0.000 0.313 130 A C -2.450 175.141 177.584 0.012 0.000 1.410 130 A CA -1.313 50.778 52.037 0.090 0.000 1.060 130 A CB -0.728 18.337 19.000 0.108 0.000 1.137 130 A HN 0.593 nan 8.150 nan 0.000 0.542 131 P HA 0.177 nan 4.420 nan 0.000 0.271 131 P C 0.043 177.391 177.300 0.081 0.000 1.216 131 P CA 0.203 63.310 63.100 0.012 0.000 0.776 131 P CB 0.955 32.524 31.700 -0.218 0.000 0.881 132 S N 0.876 116.675 115.700 0.166 0.000 2.632 132 S HA 0.151 4.667 4.470 0.076 0.000 0.271 132 S C 0.022 174.729 174.600 0.178 0.000 1.260 132 S CA -0.683 57.582 58.200 0.107 0.000 1.010 132 S CB 0.368 63.605 63.200 0.062 0.000 0.965 132 S HN 0.460 nan 8.310 nan 0.000 0.534 133 E N 0.521 120.779 120.200 0.098 0.000 2.366 133 E HA 0.432 4.828 4.350 0.076 0.000 0.266 133 E C 0.273 176.897 176.600 0.041 0.000 1.015 133 E CA -0.015 56.441 56.400 0.092 0.000 0.906 133 E CB 0.010 29.737 29.700 0.045 0.000 0.979 133 E HN 0.777 nan 8.360 nan 0.000 0.443 134 G N 3.463 112.276 108.800 0.021 0.000 2.356 134 G HA2 -0.068 3.937 3.960 0.076 0.000 0.288 134 G HA3 -0.068 3.937 3.960 0.076 0.000 0.288 134 G C -1.345 173.426 174.900 -0.215 0.000 1.302 134 G CA -0.898 44.143 45.100 -0.098 0.000 0.887 134 G HN 0.569 nan 8.290 nan 0.000 0.521 135 E N -0.873 119.202 120.200 -0.208 0.000 2.338 135 E HA 0.461 4.857 4.350 0.076 0.000 0.272 135 E C -0.032 176.400 176.600 -0.281 0.000 1.029 135 E CA -0.291 56.024 56.400 -0.143 0.000 0.872 135 E CB 0.459 30.140 29.700 -0.033 0.000 1.015 135 E HN 0.555 nan 8.360 nan 0.000 0.417 136 H N 1.835 120.953 119.070 0.080 0.000 2.674 136 H HA 0.149 4.748 4.556 0.071 0.000 0.274 136 H C 1.123 176.355 175.328 -0.160 0.000 1.121 136 H CA 0.750 56.785 56.048 -0.022 0.000 1.132 136 H CB 0.728 30.449 29.762 -0.069 0.000 1.606 136 H HN 0.741 nan 8.280 nan 0.000 0.558 137 D N 0.739 121.160 120.400 0.035 0.000 2.178 137 D HA -0.245 4.441 4.640 0.076 0.000 0.201 137 D C 1.763 178.048 176.300 -0.024 0.000 0.980 137 D CA 1.450 55.451 54.000 0.001 0.000 0.842 137 D CB -0.906 39.914 40.800 0.033 0.000 0.948 137 D HN 0.687 nan 8.370 nan 0.000 0.472 138 Y N -0.091 120.207 120.300 -0.003 0.000 2.315 138 Y HA -0.017 4.569 4.550 0.059 0.000 0.288 138 Y C 2.074 177.966 175.900 -0.013 0.000 1.154 138 Y CA 0.896 58.986 58.100 -0.017 0.000 1.229 138 Y CB -0.483 37.959 38.460 -0.031 0.000 0.980 138 Y HN 0.228 nan 8.280 nan 0.000 0.540 139 L N 0.762 121.525 121.223 -0.766 0.000 2.083 139 L HA -0.170 4.216 4.340 0.076 0.000 0.209 139 L C 2.840 179.584 176.870 -0.211 0.000 1.083 139 L CA 2.036 56.564 54.840 -0.519 0.000 0.752 139 L CB -0.450 41.330 42.059 -0.467 0.000 0.899 139 L HN 0.324 nan 8.230 nan 0.000 0.433 140 R N -0.248 120.162 120.500 -0.150 0.000 2.240 140 R HA -0.061 4.325 4.340 0.076 0.000 0.203 140 R C 1.828 178.097 176.300 -0.052 0.000 1.011 140 R CA 1.427 57.480 56.100 -0.077 0.000 1.007 140 R CB -0.361 29.908 30.300 -0.052 0.000 0.911 140 R HN 0.334 nan 8.270 nan 0.000 0.468 141 T N -3.672 110.858 114.554 -0.041 0.000 2.990 141 T HA 0.202 4.597 4.350 0.076 0.000 0.250 141 T C 1.073 175.759 174.700 -0.023 0.000 1.041 141 T CA 0.021 62.111 62.100 -0.017 0.000 1.010 141 T CB 0.342 69.215 68.868 0.008 0.000 1.003 141 T HN 0.234 nan 8.240 nan 0.000 0.499 142 E N 0.385 120.564 120.200 -0.035 0.000 2.501 142 E HA 0.492 4.888 4.350 0.076 0.000 0.201 142 E C -0.492 175.992 176.600 -0.193 0.000 1.016 142 E CA -0.075 56.294 56.400 -0.052 0.000 0.920 142 E CB 0.414 30.134 29.700 0.035 0.000 1.023 142 E HN 0.519 nan 8.360 nan 0.000 0.474 143 L N 0.352 121.443 121.223 -0.221 0.000 2.393 143 L HA 0.522 4.907 4.340 0.076 0.000 0.260 143 L C -2.404 174.344 176.870 -0.204 0.000 1.002 143 L CA -2.513 52.086 54.840 -0.403 0.000 0.818 143 L CB 1.941 43.762 42.059 -0.397 0.000 1.369 143 L HN -0.163 nan 8.230 nan 0.000 0.412 144 P HA 0.103 nan 4.420 nan 0.000 0.271 144 P C 0.002 177.333 177.300 0.052 0.000 1.218 144 P CA -0.424 62.679 63.100 0.005 0.000 0.780 144 P CB 0.786 32.555 31.700 0.116 0.000 0.901 145 K N 0.955 121.384 120.400 0.048 0.000 2.360 145 K HA -0.113 4.252 4.320 0.076 0.000 0.201 145 K C 1.192 177.837 176.600 0.074 0.000 1.046 145 K CA 1.671 57.987 56.287 0.047 0.000 0.945 145 K CB -0.173 32.346 32.500 0.032 0.000 0.750 145 K HN 0.625 nan 8.250 nan 0.000 0.464 146 T N -2.376 112.245 114.554 0.112 0.000 3.081 146 T HA 0.030 4.426 4.350 0.076 0.000 0.250 146 T C 0.459 175.260 174.700 0.168 0.000 1.100 146 T CA -0.467 61.703 62.100 0.116 0.000 1.038 146 T CB -0.247 68.692 68.868 0.118 0.000 0.962 146 T HN 0.109 nan 8.240 nan 0.000 0.516 147 F N 5.298 125.278 119.950 0.050 0.000 2.494 147 F HA 0.343 4.999 4.527 0.215 0.000 0.369 147 F C -2.110 173.712 175.800 0.037 0.000 1.098 147 F CA -2.782 55.261 58.000 0.072 0.000 1.154 147 F CB 0.636 39.671 39.000 0.058 0.000 1.103 147 F HN 0.009 nan 8.300 nan 0.000 0.549 148 P HA 0.228 nan 4.420 nan 0.000 0.276 148 P C -0.856 176.202 177.300 -0.402 0.000 1.235 148 P CA 0.195 63.107 63.100 -0.315 0.000 0.772 148 P CB 1.126 32.682 31.700 -0.240 0.000 0.871 149 I N 3.030 123.487 120.570 -0.188 0.000 2.512 149 I HA 0.321 4.536 4.170 0.076 0.000 0.287 149 I C -0.106 175.968 176.117 -0.072 0.000 1.069 149 I CA -1.196 60.034 61.300 -0.116 0.000 1.056 149 I CB 2.485 40.463 38.000 -0.037 0.000 1.229 149 I HN 0.112 nan 8.210 nan 0.000 0.429 150 V N 4.521 124.401 119.914 -0.057 0.000 2.495 150 V HA 0.902 5.067 4.120 0.076 0.000 0.298 150 V C -0.049 176.038 176.094 -0.011 0.000 1.031 150 V CA -0.207 62.074 62.300 -0.033 0.000 0.871 150 V CB 1.557 33.362 31.823 -0.031 0.000 0.988 150 V HN 0.799 nan 8.190 nan 0.000 0.432 151 A N 5.557 128.371 122.820 -0.010 0.000 2.316 151 A HA 0.847 5.213 4.320 0.076 0.000 0.284 151 A C 0.042 177.648 177.584 0.037 0.000 1.115 151 A CA 0.058 52.096 52.037 0.002 0.000 0.812 151 A CB 1.196 20.176 19.000 -0.033 0.000 1.064 151 A HN 2.195 nan 8.150 nan 0.000 0.489 152 V N 0.865 120.827 119.914 0.080 0.000 2.864 152 V HA 0.664 4.830 4.120 0.076 0.000 0.314 152 V C 0.703 176.909 176.094 0.186 0.000 1.073 152 V CA -0.081 62.296 62.300 0.128 0.000 0.956 152 V CB 1.306 33.222 31.823 0.155 0.000 1.023 152 V HN 1.297 nan 8.190 nan 0.000 0.435 153 N N 1.522 120.343 118.700 0.201 0.000 1.710 153 N HA -0.235 4.551 4.740 0.076 0.000 0.213 153 N C 0.260 175.833 175.510 0.105 0.000 1.023 153 N CA 1.855 55.036 53.050 0.219 0.000 4.075 153 N CB -0.542 38.174 38.487 0.382 0.000 0.686 153 N HN 0.876 nan 8.380 nan 0.000 0.276 154 R N 1.892 122.447 120.500 0.091 0.000 2.621 154 R HA 0.321 4.707 4.340 0.076 0.000 0.292 154 R C -0.662 175.638 176.300 0.000 0.000 0.969 154 R CA -0.483 55.637 56.100 0.033 0.000 0.887 154 R CB 1.774 32.091 30.300 0.028 0.000 1.180 154 R HN 0.353 nan 8.270 nan 0.000 0.450 155 E N 2.687 122.880 120.200 -0.012 0.000 2.371 155 E HA 0.049 4.445 4.350 0.076 0.000 0.257 155 E C -0.226 176.330 176.600 -0.073 0.000 1.134 155 E CA -0.590 55.793 56.400 -0.029 0.000 0.919 155 E CB 0.673 30.366 29.700 -0.013 0.000 1.025 155 E HN 0.211 nan 8.360 nan 0.000 0.438 156 L N 1.121 122.293 121.223 -0.085 0.000 2.286 156 L HA 0.170 4.555 4.340 0.076 0.000 0.203 156 L C 0.883 177.723 176.870 -0.051 0.000 1.068 156 L CA 0.807 55.574 54.840 -0.122 0.000 0.811 156 L CB -1.174 40.808 42.059 -0.129 0.000 0.989 156 L HN 0.776 nan 8.230 nan 0.000 0.467 157 R N -0.227 120.254 120.500 -0.032 0.000 3.322 157 R HA -0.123 4.263 4.340 0.076 0.000 0.266 157 R C -0.823 175.469 176.300 -0.013 0.000 1.072 157 R CA 0.202 56.294 56.100 -0.013 0.000 0.715 157 R CB -1.606 28.695 30.300 0.001 0.000 1.199 157 R HN 0.094 nan 8.270 nan 0.000 0.421 158 I N 0.461 121.016 120.570 -0.024 0.000 2.466 158 I HA 0.314 4.530 4.170 0.076 0.000 0.289 158 I C -2.008 174.097 176.117 -0.021 0.000 1.026 158 I CA -2.505 58.781 61.300 -0.024 0.000 1.078 158 I CB 1.834 39.810 38.000 -0.041 0.000 1.249 158 I HN -0.187 nan 8.210 nan 0.000 0.429 159 P HA 0.109 nan 4.420 nan 0.000 0.261 159 P C 0.934 178.227 177.300 -0.012 0.000 1.173 159 P CA 0.948 64.041 63.100 -0.011 0.000 0.760 159 P CB 0.540 32.236 31.700 -0.007 0.000 0.783 160 G N 1.589 110.382 108.800 -0.011 0.000 2.225 160 G HA2 -0.273 3.733 3.960 0.076 0.000 0.254 160 G HA3 -0.273 3.733 3.960 0.076 0.000 0.254 160 G C 0.194 175.083 174.900 -0.019 0.000 0.988 160 G CA -0.046 45.047 45.100 -0.012 0.000 0.625 160 G HN 0.662 nan 8.290 nan 0.000 0.527 161 C N 2.517 121.803 119.300 -0.024 0.000 2.394 161 C HA 0.654 5.160 4.460 0.076 0.000 0.362 161 C C 1.559 176.533 174.990 -0.026 0.000 1.268 161 C CA -0.262 58.738 59.018 -0.031 0.000 1.828 161 C CB 0.031 27.748 27.740 -0.040 0.000 2.442 161 C HN 0.808 nan 8.230 nan 0.000 0.549 162 G N 2.322 111.106 108.800 -0.026 0.000 2.636 162 G HA2 0.523 4.529 3.960 0.076 0.000 0.246 162 G HA3 0.523 4.529 3.960 0.076 0.000 0.246 162 G C -0.413 174.479 174.900 -0.014 0.000 1.216 162 G CA 0.064 45.154 45.100 -0.017 0.000 0.854 162 G HN 1.236 nan 8.290 nan 0.000 0.572 163 A N -0.262 122.555 122.820 -0.004 0.000 2.455 163 A HA 0.633 4.998 4.320 0.076 0.000 0.300 163 A C -1.045 176.548 177.584 0.015 0.000 1.040 163 A CA -0.480 51.560 52.037 0.005 0.000 0.697 163 A CB 2.089 21.090 19.000 0.002 0.000 1.265 163 A HN 1.116 nan 8.150 nan 0.000 0.407 164 V N 3.507 123.437 119.914 0.028 0.000 2.349 164 V HA 0.514 4.680 4.120 0.076 0.000 0.284 164 V C -0.345 175.785 176.094 0.060 0.000 1.014 164 V CA -0.114 62.208 62.300 0.036 0.000 0.826 164 V CB 0.554 32.396 31.823 0.031 0.000 1.009 164 V HN 0.762 nan 8.190 nan 0.000 0.431 165 L N 2.349 123.607 121.223 0.058 0.000 2.279 165 L HA 0.693 5.079 4.340 0.076 0.000 0.262 165 L C 0.315 177.235 176.870 0.083 0.000 1.019 165 L CA -0.580 54.304 54.840 0.074 0.000 0.823 165 L CB 2.308 44.398 42.059 0.052 0.000 1.358 165 L HN 0.470 nan 8.230 nan 0.000 0.432 166 S N -0.431 115.331 115.700 0.105 0.000 2.672 166 S HA 0.134 4.650 4.470 0.076 0.000 0.276 166 S C -0.084 174.577 174.600 0.102 0.000 1.207 166 S CA -0.688 57.583 58.200 0.118 0.000 1.002 166 S CB 1.003 64.311 63.200 0.180 0.000 0.998 166 S HN 0.656 nan 8.310 nan 0.000 0.542 167 E N 1.789 122.051 120.200 0.103 0.000 2.222 167 E HA 0.083 4.478 4.350 0.076 0.000 0.312 167 E C 0.020 176.707 176.600 0.145 0.000 1.263 167 E CA -0.264 56.192 56.400 0.093 0.000 1.356 167 E CB -0.375 29.361 29.700 0.061 0.000 1.180 167 E HN 0.367 nan 8.360 nan 0.000 0.494 168 N N 1.490 120.282 118.700 0.153 0.000 2.058 168 N HA -0.160 4.626 4.740 0.076 0.000 0.191 168 N C 1.790 177.429 175.510 0.216 0.000 1.037 168 N CA 1.483 54.661 53.050 0.214 0.000 0.848 168 N CB -0.333 38.179 38.487 0.041 0.000 1.021 168 N HN 0.240 nan 8.380 nan 0.000 0.422 169 V N 1.914 121.899 119.914 0.117 0.000 2.220 169 V HA -0.284 3.882 4.120 0.076 0.000 0.250 169 V C 2.621 178.774 176.094 0.098 0.000 1.056 169 V CA 1.920 64.280 62.300 0.099 0.000 1.016 169 V CB -0.703 31.156 31.823 0.059 0.000 0.639 169 V HN 0.315 nan 8.190 nan 0.000 0.446 170 R N 0.314 120.856 120.500 0.070 0.000 2.113 170 R HA -0.196 4.190 4.340 0.076 0.000 0.244 170 R C 2.390 178.694 176.300 0.007 0.000 1.142 170 R CA 2.111 58.230 56.100 0.032 0.000 0.953 170 R CB -0.905 29.407 30.300 0.021 0.000 0.860 170 R HN 0.599 nan 8.270 nan 0.000 0.438 171 G N -0.520 108.300 108.800 0.034 0.000 2.422 171 G HA2 -0.237 3.768 3.960 0.076 0.000 0.218 171 G HA3 -0.237 3.768 3.960 0.076 0.000 0.218 171 G C 1.465 176.303 174.900 -0.103 0.000 1.146 171 G CA 0.738 45.782 45.100 -0.094 0.000 0.769 171 G HN 0.499 nan 8.290 nan 0.000 0.547 172 A N 0.598 123.521 122.820 0.172 0.000 1.898 172 A HA 0.050 4.416 4.320 0.076 0.000 0.216 172 A C 2.304 179.937 177.584 0.081 0.000 1.181 172 A CA 1.719 53.898 52.037 0.235 0.000 0.620 172 A CB -0.453 18.773 19.000 0.377 0.000 0.819 172 A HN 0.338 nan 8.150 nan 0.000 0.442 173 R N -0.714 119.813 120.500 0.046 0.000 2.091 173 R HA -0.133 4.253 4.340 0.076 0.000 0.238 173 R C 2.101 178.346 176.300 -0.092 0.000 1.136 173 R CA 2.087 58.185 56.100 -0.003 0.000 0.959 173 R CB -0.541 29.755 30.300 -0.007 0.000 0.856 173 R HN 0.502 nan 8.270 nan 0.000 0.437 174 T N 0.354 114.801 114.554 -0.179 0.000 2.777 174 T HA -0.086 4.310 4.350 0.076 0.000 0.266 174 T C 1.775 176.112 174.700 -0.605 0.000 1.040 174 T CA 1.318 63.209 62.100 -0.347 0.000 1.141 174 T CB -0.236 68.394 68.868 -0.397 0.000 0.868 174 T HN 0.453 nan 8.240 nan 0.000 0.444 175 A N 0.881 123.338 122.820 -0.605 0.000 1.898 175 A HA -0.011 4.355 4.320 0.076 0.000 0.216 175 A C 2.548 180.076 177.584 -0.094 0.000 1.181 175 A CA 1.151 52.858 52.037 -0.551 0.000 0.620 175 A CB -0.896 17.988 19.000 -0.193 0.000 0.819 175 A HN 0.355 nan 8.150 nan 0.000 0.442 176 V N 0.242 120.154 119.914 -0.004 0.000 2.515 176 V HA -0.222 3.943 4.120 0.076 0.000 0.250 176 V C 2.303 178.432 176.094 0.058 0.000 1.058 176 V CA 2.061 64.421 62.300 0.100 0.000 1.064 176 V CB -0.775 31.153 31.823 0.176 0.000 0.675 176 V HN 0.620 nan 8.190 nan 0.000 0.461 177 E N -0.811 119.384 120.200 -0.008 0.000 2.150 177 E HA -0.237 4.159 4.350 0.076 0.000 0.193 177 E C 2.052 178.673 176.600 0.034 0.000 0.985 177 E CA 1.403 57.798 56.400 -0.008 0.000 0.814 177 E CB -0.214 29.459 29.700 -0.044 0.000 0.752 177 E HN 0.777 nan 8.360 nan 0.000 0.466 178 Y N 1.477 121.726 120.300 -0.086 0.000 2.181 178 Y HA -0.207 4.389 4.550 0.077 0.000 0.288 178 Y C 1.936 177.889 175.900 0.089 0.000 1.146 178 Y CA 1.336 59.448 58.100 0.020 0.000 1.164 178 Y CB -0.133 38.380 38.460 0.088 0.000 0.982 178 Y HN -0.057 nan 8.280 nan 0.000 0.515 179 L N -0.397 120.940 121.223 0.190 0.000 2.083 179 L HA -0.221 4.165 4.340 0.076 0.000 0.209 179 L C 2.326 179.265 176.870 0.114 0.000 1.083 179 L CA 1.349 56.286 54.840 0.162 0.000 0.752 179 L CB -0.416 41.741 42.059 0.163 0.000 0.899 179 L HN 0.317 nan 8.230 nan 0.000 0.433 180 I N -0.456 120.148 120.570 0.055 0.000 2.286 180 I HA -0.200 4.016 4.170 0.076 0.000 0.245 180 I C 2.669 178.766 176.117 -0.032 0.000 1.104 180 I CA 0.973 62.289 61.300 0.027 0.000 1.397 180 I CB -0.330 37.677 38.000 0.011 0.000 1.072 180 I HN 0.145 nan 8.210 nan 0.000 0.417 181 A N 0.490 123.270 122.820 -0.066 0.000 2.070 181 A HA -0.164 4.202 4.320 0.076 0.000 0.220 181 A C 2.278 179.772 177.584 -0.149 0.000 1.159 181 A CA 1.277 53.255 52.037 -0.099 0.000 0.656 181 A CB -0.547 18.398 19.000 -0.092 0.000 0.800 181 A HN 0.326 nan 8.150 nan 0.000 0.453 182 R N -1.734 118.649 120.500 -0.194 0.000 2.275 182 R HA 0.150 4.536 4.340 0.076 0.000 0.199 182 R C 1.229 177.401 176.300 -0.214 0.000 0.989 182 R CA 0.651 56.624 56.100 -0.211 0.000 1.016 182 R CB -0.009 30.164 30.300 -0.211 0.000 0.918 182 R HN 0.684 nan 8.270 nan 0.000 0.473 183 G N 0.099 108.795 108.800 -0.172 0.000 2.154 183 G HA2 -0.188 3.818 3.960 0.076 0.000 0.186 183 G HA3 -0.188 3.818 3.960 0.076 0.000 0.186 183 G C -0.364 174.398 174.900 -0.229 0.000 1.000 183 G CA -0.603 44.384 45.100 -0.188 0.000 0.664 183 G HN 0.322 nan 8.290 nan 0.000 0.513 184 H N 0.816 119.851 119.070 -0.057 0.000 2.610 184 H HA 0.459 5.061 4.556 0.076 0.000 0.336 184 H C 1.499 176.802 175.328 -0.041 0.000 1.087 184 H CA 1.100 57.116 56.048 -0.053 0.000 1.405 184 H CB 1.604 31.337 29.762 -0.048 0.000 1.460 184 H HN 0.395 nan 8.280 nan 0.000 0.538 185 T N -0.054 114.542 114.554 0.071 0.000 2.964 185 T HA 0.128 4.523 4.350 0.076 0.000 0.250 185 T C 0.902 175.609 174.700 0.010 0.000 0.982 185 T CA -0.294 61.837 62.100 0.053 0.000 0.959 185 T CB 0.542 69.440 68.868 0.051 0.000 1.141 185 T HN 0.328 nan 8.240 nan 0.000 0.494 186 R N 1.525 121.951 120.500 -0.123 0.000 2.593 186 R HA 0.558 4.943 4.340 0.076 0.000 0.282 186 R C -0.928 175.006 176.300 -0.610 0.000 1.300 186 R CA -0.120 55.634 56.100 -0.577 0.000 1.221 186 R CB -0.023 29.985 30.300 -0.487 0.000 1.157 186 R HN 0.475 nan 8.270 nan 0.000 0.555 187 I N 1.198 121.497 120.570 -0.452 0.000 2.433 187 I HA 0.422 4.638 4.170 0.076 0.000 0.292 187 I C 0.695 176.845 176.117 0.054 0.000 1.001 187 I CA -0.691 60.530 61.300 -0.131 0.000 1.119 187 I CB 2.141 40.225 38.000 0.139 0.000 1.289 187 I HN 0.487 nan 8.210 nan 0.000 0.438 188 G N 3.817 112.563 108.800 -0.090 0.000 2.735 188 G HA2 0.868 4.874 3.960 0.076 0.000 0.301 188 G HA3 0.868 4.874 3.960 0.076 0.000 0.301 188 G C -1.575 173.109 174.900 -0.359 0.000 1.279 188 G CA -0.732 44.317 45.100 -0.085 0.000 1.019 188 G HN 0.744 nan 8.290 nan 0.000 0.497 189 A N -0.006 122.550 122.820 -0.440 0.000 2.408 189 A HA 0.637 5.003 4.320 0.076 0.000 0.295 189 A C -1.087 176.366 177.584 -0.219 0.000 1.040 189 A CA -0.478 51.281 52.037 -0.464 0.000 0.707 189 A CB 1.210 19.685 19.000 -0.874 0.000 1.235 189 A HN 0.516 nan 8.150 nan 0.000 0.418 190 I N 4.054 124.542 120.570 -0.137 0.000 2.355 190 I HA 0.473 4.689 4.170 0.076 0.000 0.288 190 I C 0.286 176.354 176.117 -0.082 0.000 0.999 190 I CA -0.542 60.709 61.300 -0.081 0.000 1.163 190 I CB 0.696 38.671 38.000 -0.043 0.000 1.316 190 I HN 0.534 nan 8.210 nan 0.000 0.454 191 V N 3.187 123.051 119.914 -0.083 0.000 3.177 191 V HA 1.013 5.178 4.120 0.076 0.000 0.319 191 V C 0.508 176.560 176.094 -0.070 0.000 1.125 191 V CA -0.520 61.727 62.300 -0.089 0.000 1.029 191 V CB 1.323 33.087 31.823 -0.097 0.000 1.119 191 V HN 0.707 nan 8.190 nan 0.000 0.452 192 G N -0.092 108.660 108.800 -0.080 0.000 2.494 192 G HA2 0.358 4.364 3.960 0.076 0.000 0.270 192 G HA3 0.358 4.364 3.960 0.076 0.000 0.270 192 G C 0.237 175.110 174.900 -0.046 0.000 1.423 192 G CA 0.029 45.092 45.100 -0.062 0.000 1.055 192 G HN 1.367 nan 8.290 nan 0.000 0.536 193 S N -0.410 115.270 115.700 -0.033 0.000 2.784 193 S HA 0.170 4.686 4.470 0.076 0.000 0.322 193 S C 1.792 176.379 174.600 -0.022 0.000 1.234 193 S CA 0.439 58.626 58.200 -0.021 0.000 1.064 193 S CB 0.184 63.378 63.200 -0.011 0.000 0.787 193 S HN 1.174 nan 8.310 nan 0.000 0.506 194 A N 5.369 128.179 122.820 -0.017 0.000 1.986 194 A HA -0.029 4.336 4.320 0.076 0.000 0.220 194 A C 2.216 179.794 177.584 -0.009 0.000 1.171 194 A CA 1.987 54.015 52.037 -0.014 0.000 0.640 194 A CB -1.386 17.609 19.000 -0.008 0.000 0.811 194 A HN 1.108 nan 8.150 nan 0.000 0.451 195 G N -0.615 108.183 108.800 -0.003 0.000 2.443 195 G HA2 0.115 4.120 3.960 0.076 0.000 0.219 195 G HA3 0.115 4.120 3.960 0.076 0.000 0.219 195 G C 0.742 175.644 174.900 0.005 0.000 1.131 195 G CA 0.269 45.372 45.100 0.004 0.000 0.775 195 G HN 0.453 nan 8.290 nan 0.000 0.547 196 L N 0.474 121.695 121.223 -0.003 0.000 2.467 196 L HA 0.127 4.513 4.340 0.076 0.000 0.270 196 L C 1.979 178.840 176.870 -0.015 0.000 1.205 196 L CA -0.428 54.410 54.840 -0.003 0.000 0.828 196 L CB 0.785 42.835 42.059 -0.015 0.000 1.101 196 L HN 0.087 nan 8.230 nan 0.000 0.479 197 M N 0.973 120.567 119.600 -0.010 0.000 2.108 197 M HA -0.203 4.323 4.480 0.076 0.000 0.261 197 M C 2.106 178.380 176.300 -0.044 0.000 1.066 197 M CA 2.579 57.869 55.300 -0.016 0.000 1.107 197 M CB -0.140 32.455 32.600 -0.007 0.000 1.356 197 M HN 1.014 nan 8.290 nan 0.000 0.406 198 T N -1.929 112.584 114.554 -0.070 0.000 2.701 198 T HA -0.080 4.316 4.350 0.076 0.000 0.263 198 T C 1.817 176.419 174.700 -0.162 0.000 1.040 198 T CA 1.778 63.797 62.100 -0.135 0.000 1.147 198 T CB -0.822 67.937 68.868 -0.182 0.000 0.865 198 T HN 0.424 nan 8.240 nan 0.000 0.426 199 S N 1.513 117.137 115.700 -0.128 0.000 2.365 199 S HA -0.111 4.405 4.470 0.076 0.000 0.225 199 S C 2.208 176.764 174.600 -0.073 0.000 1.039 199 S CA 1.476 59.610 58.200 -0.111 0.000 1.033 199 S CB -0.417 62.738 63.200 -0.075 0.000 0.887 199 S HN 0.458 nan 8.310 nan 0.000 0.447 200 R N 0.967 121.439 120.500 -0.046 0.000 2.073 200 R HA -0.037 4.349 4.340 0.076 0.000 0.234 200 R C 2.357 178.652 176.300 -0.009 0.000 1.134 200 R CA 1.508 57.598 56.100 -0.017 0.000 0.952 200 R CB -0.152 30.143 30.300 -0.008 0.000 0.850 200 R HN 0.487 nan 8.270 nan 0.000 0.433 201 E N -0.704 119.481 120.200 -0.025 0.000 2.152 201 E HA -0.129 4.266 4.350 0.076 0.000 0.192 201 E C 2.082 178.686 176.600 0.005 0.000 0.983 201 E CA 0.781 57.178 56.400 -0.005 0.000 0.818 201 E CB 0.110 29.805 29.700 -0.008 0.000 0.758 201 E HN 0.251 nan 8.360 nan 0.000 0.467 202 R N 0.189 120.654 120.500 -0.059 0.000 2.115 202 R HA -0.087 4.299 4.340 0.076 0.000 0.226 202 R C 2.250 178.583 176.300 0.055 0.000 1.100 202 R CA 0.539 56.608 56.100 -0.051 0.000 0.980 202 R CB -0.152 29.970 30.300 -0.297 0.000 0.875 202 R HN 0.078 nan 8.270 nan 0.000 0.445 203 L N 1.569 122.812 121.223 0.034 0.000 2.056 203 L HA -0.154 4.232 4.340 0.076 0.000 0.207 203 L C 2.289 179.275 176.870 0.194 0.000 1.078 203 L CA 1.764 56.669 54.840 0.108 0.000 0.749 203 L CB -0.396 41.697 42.059 0.057 0.000 0.901 203 L HN 0.008 nan 8.230 nan 0.000 0.433 204 K N -0.972 119.496 120.400 0.115 0.000 2.074 204 K HA -0.182 4.184 4.320 0.076 0.000 0.209 204 K C 1.950 178.612 176.600 0.103 0.000 1.048 204 K CA 1.581 57.925 56.287 0.096 0.000 0.926 204 K CB -0.574 31.960 32.500 0.057 0.000 0.713 204 K HN 0.451 nan 8.250 nan 0.000 0.444 205 G N 0.483 109.357 108.800 0.124 0.000 2.408 205 G HA2 -0.271 3.734 3.960 0.076 0.000 0.217 205 G HA3 -0.271 3.734 3.960 0.076 0.000 0.217 205 G C 1.303 176.289 174.900 0.143 0.000 1.150 205 G CA 0.657 45.828 45.100 0.119 0.000 0.776 205 G HN 0.439 nan 8.290 nan 0.000 0.542 206 F N 1.721 121.702 119.950 0.051 0.000 2.095 206 F HA -0.040 4.532 4.527 0.076 0.000 0.298 206 F C 2.801 178.630 175.800 0.050 0.000 1.104 206 F CA 1.720 59.752 58.000 0.054 0.000 1.232 206 F CB -0.156 38.882 39.000 0.063 0.000 0.987 206 F HN -0.005 nan 8.300 nan 0.000 0.475 207 R N 0.178 120.636 120.500 -0.069 0.000 2.115 207 R HA -0.055 4.330 4.340 0.076 0.000 0.230 207 R C 2.435 178.638 176.300 -0.160 0.000 1.111 207 R CA 1.060 57.043 56.100 -0.194 0.000 0.976 207 R CB -0.770 29.536 30.300 0.010 0.000 0.870 207 R HN 0.431 nan 8.270 nan 0.000 0.445 208 A N 1.135 123.910 122.820 -0.075 0.000 1.929 208 A HA -0.021 4.344 4.320 0.076 0.000 0.216 208 A C 2.318 179.853 177.584 -0.081 0.000 1.176 208 A CA 1.436 53.440 52.037 -0.056 0.000 0.628 208 A CB -0.398 18.592 19.000 -0.017 0.000 0.816 208 A HN 0.366 nan 8.150 nan 0.000 0.444 209 A N -0.676 122.082 122.820 -0.103 0.000 1.873 209 A HA -0.064 4.301 4.320 0.076 0.000 0.215 209 A C 2.168 179.671 177.584 -0.137 0.000 1.186 209 A CA 1.822 53.799 52.037 -0.100 0.000 0.616 209 A CB -0.475 18.480 19.000 -0.076 0.000 0.823 209 A HN 0.396 nan 8.150 nan 0.000 0.442 210 M N -0.352 119.098 119.600 -0.250 0.000 2.080 210 M HA -0.110 4.416 4.480 0.076 0.000 0.260 210 M C 2.453 178.676 176.300 -0.128 0.000 1.068 210 M CA 1.817 56.979 55.300 -0.230 0.000 1.109 210 M CB -1.647 30.701 32.600 -0.420 0.000 1.342 210 M HN 0.456 nan 8.290 nan 0.000 0.405 211 S N 0.260 115.886 115.700 -0.123 0.000 2.359 211 S HA -0.081 4.434 4.470 0.076 0.000 0.224 211 S C 1.956 176.525 174.600 -0.052 0.000 1.035 211 S CA 1.528 59.684 58.200 -0.073 0.000 1.018 211 S CB -0.186 62.977 63.200 -0.062 0.000 0.876 211 S HN 0.544 nan 8.310 nan 0.000 0.448 212 A N 0.470 123.258 122.820 -0.053 0.000 2.019 212 A HA 0.242 4.608 4.320 0.076 0.000 0.219 212 A C 2.081 179.645 177.584 -0.032 0.000 1.164 212 A CA 1.602 53.617 52.037 -0.038 0.000 0.644 212 A CB -0.679 18.299 19.000 -0.036 0.000 0.805 212 A HN 0.610 nan 8.150 nan 0.000 0.449 213 A N -1.844 120.954 122.820 -0.037 0.000 2.238 213 A HA 0.427 4.792 4.320 0.076 0.000 0.210 213 A C 1.752 179.325 177.584 -0.019 0.000 1.179 213 A CA 1.097 53.118 52.037 -0.027 0.000 0.827 213 A CB -0.801 18.182 19.000 -0.028 0.000 0.856 213 A HN 1.810 nan 8.150 nan 0.000 0.488 214 G N -0.771 108.016 108.800 -0.022 0.000 2.179 214 G HA2 -0.222 3.784 3.960 0.076 0.000 0.257 214 G HA3 -0.222 3.784 3.960 0.076 0.000 0.257 214 G C -0.009 174.890 174.900 -0.001 0.000 1.010 214 G CA 0.423 45.515 45.100 -0.013 0.000 0.736 214 G HN 0.458 nan 8.290 nan 0.000 0.513 215 L N 1.913 123.135 121.223 -0.001 0.000 2.260 215 L HA 0.379 4.765 4.340 0.076 0.000 0.289 215 L C -1.345 175.547 176.870 0.037 0.000 1.057 215 L CA -2.083 52.776 54.840 0.032 0.000 0.811 215 L CB 1.160 43.244 42.059 0.043 0.000 1.184 215 L HN -0.014 nan 8.230 nan 0.000 0.429 216 P HA 0.033 nan 4.420 nan 0.000 0.271 216 P C -0.797 176.548 177.300 0.075 0.000 1.218 216 P CA -0.126 62.990 63.100 0.027 0.000 0.780 216 P CB 1.759 33.459 31.700 0.001 0.000 0.901 217 V N 3.667 123.579 119.914 -0.003 0.000 2.444 217 V HA 0.418 4.584 4.120 0.076 0.000 0.294 217 V C -0.217 175.723 176.094 -0.257 0.000 1.022 217 V CA -0.980 61.340 62.300 0.034 0.000 0.850 217 V CB 1.163 33.100 31.823 0.191 0.000 0.992 217 V HN 0.368 nan 8.190 nan 0.000 0.426 218 R N 4.720 124.717 120.500 -0.839 0.000 2.347 218 R HA 0.325 4.711 4.340 0.076 0.000 0.304 218 R C 1.283 177.351 176.300 -0.387 0.000 1.072 218 R CA -0.254 55.358 56.100 -0.812 0.000 0.980 218 R CB 0.764 30.196 30.300 -1.446 0.000 0.986 218 R HN 0.741 nan 8.270 nan 0.000 0.448 219 Q N 2.456 122.140 119.800 -0.193 0.000 2.173 219 Q HA -0.242 4.144 4.340 0.076 0.000 0.208 219 Q C 1.155 177.137 176.000 -0.030 0.000 0.989 219 Q CA 1.780 57.547 55.803 -0.060 0.000 0.872 219 Q CB 0.103 28.812 28.738 -0.048 0.000 0.909 219 Q HN 0.703 nan 8.270 nan 0.000 0.420 220 E N -1.443 118.702 120.200 -0.092 0.000 2.515 220 E HA -0.166 4.229 4.350 0.076 0.000 0.201 220 E C 0.921 177.630 176.600 0.183 0.000 1.071 220 E CA 0.430 56.834 56.400 0.007 0.000 0.880 220 E CB -0.331 29.360 29.700 -0.015 0.000 0.828 220 E HN 0.397 nan 8.360 nan 0.000 0.540 221 W N 1.133 122.451 121.300 0.029 0.000 3.003 221 W HA 0.287 4.993 4.660 0.076 0.000 0.257 221 W C 0.652 177.150 176.519 -0.034 0.000 1.308 221 W CA -0.736 56.621 57.345 0.020 0.000 1.529 221 W CB 0.130 29.632 29.460 0.070 0.000 1.115 221 W HN -0.080 nan 8.180 nan 0.000 0.659 222 I N 0.819 121.487 120.570 0.164 0.000 2.353 222 I HA 0.532 4.748 4.170 0.076 0.000 0.293 222 I C 0.189 176.319 176.117 0.022 0.000 0.992 222 I CA -0.730 60.594 61.300 0.041 0.000 1.268 222 I CB 0.591 38.615 38.000 0.041 0.000 1.387 222 I HN -0.259 nan 8.210 nan 0.000 0.478 223 A N 4.652 127.464 122.820 -0.013 0.000 2.486 223 A HA 0.915 5.280 4.320 0.076 0.000 0.300 223 A C -0.728 176.840 177.584 -0.026 0.000 1.048 223 A CA -0.433 51.599 52.037 -0.009 0.000 0.696 223 A CB 1.914 20.914 19.000 -0.001 0.000 1.278 223 A HN 0.848 nan 8.150 nan 0.000 0.405 232 G N 2.223 111.012 108.800 -0.017 0.000 2.143 232 G HA2 -0.330 3.676 3.960 0.076 0.000 0.249 232 G HA3 -0.330 3.676 3.960 0.076 0.000 0.249 232 G C 0.629 175.526 174.900 -0.005 0.000 0.981 232 G CA 0.861 45.953 45.100 -0.013 0.000 0.665 232 G HN 0.431 nan 8.290 nan 0.000 0.528 233 R N 0.311 120.808 120.500 -0.004 0.000 2.083 233 R HA -0.116 4.270 4.340 0.076 0.000 0.237 233 R C 2.024 178.326 176.300 0.003 0.000 1.137 233 R CA 2.170 58.271 56.100 0.001 0.000 0.951 233 R CB -0.314 29.985 30.300 -0.002 0.000 0.851 233 R HN 0.392 nan 8.270 nan 0.000 0.434 234 D N -0.555 119.845 120.400 0.001 0.000 2.117 234 D HA -0.104 4.581 4.640 0.076 0.000 0.197 234 D C 1.769 178.073 176.300 0.007 0.000 0.987 234 D CA 1.572 55.574 54.000 0.004 0.000 0.829 234 D CB -0.643 40.158 40.800 0.002 0.000 0.961 234 D HN 0.518 nan 8.370 nan 0.000 0.460 235 G N 0.843 109.645 108.800 0.003 0.000 2.440 235 G HA2 -0.200 3.805 3.960 0.076 0.000 0.218 235 G HA3 -0.200 3.805 3.960 0.076 0.000 0.218 235 G C 1.729 176.635 174.900 0.010 0.000 1.154 235 G CA 1.412 46.515 45.100 0.005 0.000 0.767 235 G HN 0.409 nan 8.290 nan 0.000 0.552 236 A N 0.832 123.657 122.820 0.008 0.000 1.877 236 A HA 0.037 4.403 4.320 0.076 0.000 0.216 236 A C 2.410 180.005 177.584 0.019 0.000 1.186 236 A CA 1.320 53.364 52.037 0.012 0.000 0.620 236 A CB -0.428 18.580 19.000 0.014 0.000 0.822 236 A HN 0.361 nan 8.150 nan 0.000 0.443 237 I N -0.421 120.160 120.570 0.018 0.000 2.194 237 I HA -0.334 3.881 4.170 0.076 0.000 0.246 237 I C 2.616 178.748 176.117 0.026 0.000 1.093 237 I CA 2.115 63.427 61.300 0.020 0.000 1.355 237 I CB -0.268 37.742 38.000 0.016 0.000 1.046 237 I HN 0.442 nan 8.210 nan 0.000 0.413 238 K N 0.750 121.166 120.400 0.026 0.000 2.002 238 K HA -0.196 4.169 4.320 0.076 0.000 0.209 238 K C 2.148 178.780 176.600 0.053 0.000 1.048 238 K CA 1.932 58.239 56.287 0.035 0.000 0.930 238 K CB -0.156 32.361 32.500 0.029 0.000 0.714 238 K HN 0.288 nan 8.250 nan 0.000 0.438 239 V N 0.440 120.388 119.914 0.057 0.000 2.626 239 V HA -0.096 4.070 4.120 0.076 0.000 0.252 239 V C 1.680 177.823 176.094 0.081 0.000 1.067 239 V CA 1.371 63.726 62.300 0.093 0.000 1.081 239 V CB -0.262 31.624 31.823 0.105 0.000 0.686 239 V HN 0.293 nan 8.190 nan 0.000 0.468 240 L N 1.235 122.485 121.223 0.045 0.000 2.492 240 L HA 0.074 4.460 4.340 0.076 0.000 0.223 240 L C 2.181 179.075 176.870 0.039 0.000 1.132 240 L CA 1.237 56.094 54.840 0.029 0.000 0.850 240 L CB -0.352 41.717 42.059 0.017 0.000 0.966 240 L HN 0.618 nan 8.230 nan 0.000 0.454 241 T N -3.474 111.108 114.554 0.048 0.000 3.186 241 T HA 0.240 4.635 4.350 0.076 0.000 0.257 241 T C 0.955 175.692 174.700 0.061 0.000 1.029 241 T CA -0.071 62.057 62.100 0.047 0.000 0.916 241 T CB -0.014 68.876 68.868 0.037 0.000 1.041 241 T HN 0.155 nan 8.240 nan 0.000 0.562 245 R N -0.072 120.518 120.500 0.150 0.000 2.697 245 R HA 0.399 4.784 4.340 0.076 0.000 0.265 245 R C -2.287 173.906 176.300 -0.177 0.000 1.009 245 R CA -0.666 55.455 56.100 0.036 0.000 1.099 245 R CB -0.269 30.042 30.300 0.019 0.000 0.965 245 R HN -0.098 nan 8.270 nan 0.000 0.428 246 P HA 0.012 nan 4.420 nan 0.000 0.270 246 P C 0.020 177.168 177.300 -0.253 0.000 1.223 246 P CA -0.243 62.525 63.100 -0.552 0.000 0.785 246 P CB 0.858 32.197 31.700 -0.601 0.000 0.923 247 T N -2.698 111.740 114.554 -0.192 0.000 3.022 247 T HA 0.530 4.925 4.350 0.076 0.000 0.250 247 T C 0.527 175.107 174.700 -0.200 0.000 1.060 247 T CA 0.009 62.075 62.100 -0.057 0.000 1.013 247 T CB 0.085 69.046 68.868 0.155 0.000 0.982 247 T HN 0.569 nan 8.240 nan 0.000 0.508 248 A N 0.796 123.415 122.820 -0.334 0.000 2.556 248 A HA 0.764 5.129 4.320 0.076 0.000 0.294 248 A C -1.947 175.506 177.584 -0.219 0.000 1.091 248 A CA -0.772 51.016 52.037 -0.415 0.000 0.704 248 A CB 1.474 19.981 19.000 -0.822 0.000 1.300 248 A HN 0.185 nan 8.150 nan 0.000 0.406 249 L N 0.891 122.035 121.223 -0.132 0.000 2.401 249 L HA 0.587 4.973 4.340 0.076 0.000 0.266 249 L C -0.822 176.032 176.870 -0.027 0.000 0.991 249 L CA -0.525 54.265 54.840 -0.083 0.000 0.818 249 L CB 1.630 43.659 42.059 -0.050 0.000 1.321 249 L HN 0.755 nan 8.230 nan 0.000 0.413 250 L N 2.870 124.065 121.223 -0.046 0.000 2.292 250 L HA 0.689 5.075 4.340 0.076 0.000 0.284 250 L C 0.120 176.988 176.870 -0.003 0.000 1.065 250 L CA 0.287 55.137 54.840 0.016 0.000 0.806 250 L CB 1.269 43.342 42.059 0.024 0.000 1.175 250 L HN 0.808 nan 8.230 nan 0.000 0.431 251 T N 0.391 114.983 114.554 0.065 0.000 2.823 251 T HA 0.367 4.762 4.350 0.076 0.000 0.279 251 T C 0.892 175.644 174.700 0.087 0.000 0.998 251 T CA -0.062 62.067 62.100 0.049 0.000 0.994 251 T CB 1.268 70.174 68.868 0.064 0.000 0.960 251 T HN 0.679 nan 8.240 nan 0.000 0.448 252 S N 1.386 117.079 115.700 -0.012 0.000 2.603 252 S HA 0.272 4.788 4.470 0.076 0.000 0.220 252 S C 0.760 175.287 174.600 -0.122 0.000 0.967 252 S CA 0.095 58.221 58.200 -0.123 0.000 0.920 252 S CB -0.688 62.379 63.200 -0.220 0.000 0.773 252 S HN 1.334 nan 8.310 nan 0.000 0.529 253 S N -0.248 115.448 115.700 -0.006 0.000 2.636 253 S HA 0.366 4.882 4.470 0.076 0.000 0.266 253 S C 0.409 175.058 174.600 0.082 0.000 1.147 253 S CA -0.278 57.943 58.200 0.035 0.000 0.815 253 S CB 0.156 63.297 63.200 -0.098 0.000 1.119 253 S HN 0.505 nan 8.310 nan 0.000 0.470 254 H N 0.587 119.704 119.070 0.079 0.000 2.421 254 H HA 0.139 4.741 4.556 0.075 0.000 0.298 254 H C 1.962 177.399 175.328 0.182 0.000 1.087 254 H CA 1.553 57.687 56.048 0.144 0.000 1.330 254 H CB -0.120 29.737 29.762 0.158 0.000 1.388 254 H HN 0.560 nan 8.280 nan 0.000 0.526 255 R N 0.602 120.814 120.500 -0.480 0.000 2.090 255 R HA 0.045 4.431 4.340 0.076 0.000 0.228 255 R C 2.038 178.283 176.300 -0.092 0.000 1.110 255 R CA 1.319 57.238 56.100 -0.302 0.000 0.973 255 R CB -0.131 29.948 30.300 -0.367 0.000 0.869 255 R HN 0.436 nan 8.270 nan 0.000 0.440 256 I N -0.181 120.347 120.570 -0.070 0.000 2.315 256 I HA -0.221 3.994 4.170 0.076 0.000 0.248 256 I C 1.809 177.946 176.117 0.034 0.000 1.117 256 I CA 1.338 62.626 61.300 -0.020 0.000 1.404 256 I CB -0.240 37.741 38.000 -0.033 0.000 1.071 256 I HN 0.203 nan 8.210 nan 0.000 0.419 257 T N 0.364 114.969 114.554 0.085 0.000 2.759 257 T HA -0.194 4.202 4.350 0.076 0.000 0.269 257 T C 1.672 176.479 174.700 0.179 0.000 1.042 257 T CA 1.432 63.625 62.100 0.156 0.000 1.140 257 T CB -0.302 68.695 68.868 0.215 0.000 0.864 257 T HN 0.447 nan 8.240 nan 0.000 0.455 258 E N 0.671 120.966 120.200 0.158 0.000 2.038 258 E HA -0.106 4.290 4.350 0.076 0.000 0.195 258 E C 2.633 179.239 176.600 0.010 0.000 1.000 258 E CA 1.075 57.501 56.400 0.043 0.000 0.803 258 E CB -0.513 29.180 29.700 -0.012 0.000 0.750 258 E HN 0.547 nan 8.360 nan 0.000 0.448 259 G N 1.230 110.036 108.800 0.010 0.000 2.440 259 G HA2 -0.268 3.738 3.960 0.076 0.000 0.218 259 G HA3 -0.268 3.738 3.960 0.076 0.000 0.218 259 G C 1.727 176.637 174.900 0.017 0.000 1.154 259 G CA 0.977 46.079 45.100 0.003 0.000 0.767 259 G HN 0.353 nan 8.290 nan 0.000 0.552 260 A N 0.560 123.400 122.820 0.034 0.000 1.902 260 A HA -0.014 4.352 4.320 0.076 0.000 0.217 260 A C 2.447 180.066 177.584 0.059 0.000 1.181 260 A CA 2.032 54.097 52.037 0.046 0.000 0.623 260 A CB -0.339 18.696 19.000 0.058 0.000 0.818 260 A HN 0.297 nan 8.150 nan 0.000 0.443 261 M N -0.598 119.039 119.600 0.062 0.000 2.117 261 M HA -0.195 4.331 4.480 0.076 0.000 0.262 261 M C 2.242 178.554 176.300 0.019 0.000 1.065 261 M CA 1.658 56.985 55.300 0.045 0.000 1.114 261 M CB -1.567 31.041 32.600 0.014 0.000 1.361 261 M HN 0.544 nan 8.290 nan 0.000 0.408 262 Q N -0.155 119.646 119.800 0.001 0.000 2.061 262 Q HA -0.122 4.264 4.340 0.076 0.000 0.204 262 Q C 2.249 178.255 176.000 0.009 0.000 0.984 262 Q CA 2.027 57.827 55.803 -0.005 0.000 0.846 262 Q CB -0.378 28.351 28.738 -0.015 0.000 0.902 262 Q HN 0.595 nan 8.270 nan 0.000 0.421 263 A N 0.881 123.711 122.820 0.017 0.000 1.883 263 A HA -0.210 4.156 4.320 0.076 0.000 0.217 263 A C 2.077 179.679 177.584 0.029 0.000 1.186 263 A CA 1.304 53.354 52.037 0.021 0.000 0.624 263 A CB -0.894 18.120 19.000 0.022 0.000 0.822 263 A HN 0.322 nan 8.150 nan 0.000 0.444 264 L N 0.453 121.702 121.223 0.043 0.000 1.978 264 L HA -0.306 4.080 4.340 0.076 0.000 0.218 264 L C 2.526 179.422 176.870 0.044 0.000 1.075 264 L CA 2.169 57.043 54.840 0.055 0.000 0.767 264 L CB -0.840 41.273 42.059 0.091 0.000 0.890 264 L HN 0.798 nan 8.230 nan 0.000 0.434 265 N N -0.836 117.887 118.700 0.038 0.000 2.467 265 N HA -0.081 4.704 4.740 0.076 0.000 0.184 265 N C 1.612 177.134 175.510 0.019 0.000 1.106 265 N CA 0.499 53.566 53.050 0.029 0.000 0.892 265 N CB 0.164 38.667 38.487 0.028 0.000 0.969 265 N HN 0.147 nan 8.380 nan 0.000 0.454 266 V N 1.660 121.584 119.914 0.017 0.000 2.358 266 V HA -0.146 4.020 4.120 0.076 0.000 0.246 266 V C 2.325 178.429 176.094 0.017 0.000 1.047 266 V CA 1.274 63.582 62.300 0.013 0.000 1.035 266 V CB -0.343 31.486 31.823 0.011 0.000 0.658 266 V HN 0.346 nan 8.190 nan 0.000 0.452 267 L N 0.065 121.301 121.223 0.021 0.000 2.554 267 L HA 0.217 4.603 4.340 0.076 0.000 0.226 267 L C 1.693 178.577 176.870 0.023 0.000 1.137 267 L CA 0.863 55.716 54.840 0.022 0.000 0.863 267 L CB -0.552 41.521 42.059 0.024 0.000 0.985 267 L HN 0.582 nan 8.230 nan 0.000 0.451 268 G N 0.749 109.564 108.800 0.025 0.000 2.147 268 G HA2 -0.267 3.739 3.960 0.076 0.000 0.244 268 G HA3 -0.267 3.739 3.960 0.076 0.000 0.244 268 G C 0.098 175.016 174.900 0.031 0.000 1.005 268 G CA -0.029 45.086 45.100 0.026 0.000 0.713 268 G HN 0.238 nan 8.290 nan 0.000 0.515 269 L N -0.954 120.292 121.223 0.037 0.000 2.375 269 L HA 0.683 5.068 4.340 0.076 0.000 0.268 269 L C 0.977 177.882 176.870 0.059 0.000 1.058 269 L CA -1.045 53.819 54.840 0.041 0.000 0.803 269 L CB 1.114 43.195 42.059 0.037 0.000 1.212 269 L HN 0.080 nan 8.230 nan 0.000 0.451 270 R N 0.906 121.440 120.500 0.055 0.000 2.265 270 R HA 0.239 4.624 4.340 0.076 0.000 0.328 270 R C -0.985 175.367 176.300 0.087 0.000 0.969 270 R CA -0.682 55.464 56.100 0.077 0.000 0.832 270 R CB 1.048 31.380 30.300 0.052 0.000 1.139 270 R HN 0.389 nan 8.270 nan 0.000 0.457 271 Y N 3.055 123.381 120.300 0.043 0.000 2.810 271 Y HA 0.066 4.662 4.550 0.076 0.000 0.332 271 Y C 1.140 177.074 175.900 0.056 0.000 1.243 271 Y CA 2.236 60.368 58.100 0.052 0.000 1.537 271 Y CB 0.253 38.754 38.460 0.068 0.000 1.265 271 Y HN 0.905 nan 8.280 nan 0.000 0.572 272 G N 4.532 112.890 108.800 -0.736 0.000 3.185 272 G HA2 -0.278 3.727 3.960 0.076 0.000 0.242 272 G HA3 -0.278 3.727 3.960 0.076 0.000 0.242 272 G C -1.428 173.358 174.900 -0.190 0.000 1.754 272 G CA -0.152 44.658 45.100 -0.484 0.000 1.225 272 G HN 0.525 nan 8.290 nan 0.000 0.539 273 P HA 0.073 nan 4.420 nan 0.000 0.216 273 P C 1.030 178.316 177.300 -0.023 0.000 1.150 273 P CA 1.951 65.028 63.100 -0.040 0.000 0.837 273 P CB -0.105 31.584 31.700 -0.018 0.000 0.786 274 D N -1.337 119.049 120.400 -0.022 0.000 2.197 274 D HA 0.044 4.730 4.640 0.076 0.000 0.212 274 D C 0.413 176.705 176.300 -0.014 0.000 0.963 274 D CA 0.967 54.963 54.000 -0.007 0.000 0.864 274 D CB 0.220 41.024 40.800 0.007 0.000 1.009 274 D HN 0.007 nan 8.370 nan 0.000 0.479 275 V N 1.236 121.128 119.914 -0.038 0.000 2.655 275 V HA 0.203 4.369 4.120 0.076 0.000 0.301 275 V C -0.386 175.636 176.094 -0.120 0.000 1.082 275 V CA -0.813 61.454 62.300 -0.055 0.000 0.899 275 V CB 2.791 34.606 31.823 -0.014 0.000 1.014 275 V HN -0.124 nan 8.190 nan 0.000 0.429 276 E N 3.788 123.895 120.200 -0.155 0.000 2.280 276 E HA 0.728 5.123 4.350 0.076 0.000 0.264 276 E C -1.112 175.461 176.600 -0.046 0.000 1.064 276 E CA -0.690 55.613 56.400 -0.162 0.000 0.900 276 E CB 2.248 31.894 29.700 -0.090 0.000 1.123 276 E HN 0.518 nan 8.360 nan 0.000 0.418 277 I N 1.513 122.149 120.570 0.110 0.000 2.571 277 I HA 0.226 4.442 4.170 0.076 0.000 0.289 277 I C -0.854 175.364 176.117 0.168 0.000 1.115 277 I CA -1.018 60.377 61.300 0.159 0.000 1.045 277 I CB 1.869 40.023 38.000 0.257 0.000 1.238 277 I HN 0.242 nan 8.210 nan 0.000 0.424 278 V N 1.928 121.924 119.914 0.137 0.000 2.667 278 V HA 0.844 5.009 4.120 0.076 0.000 0.308 278 V C -0.348 175.823 176.094 0.130 0.000 1.048 278 V CA -0.385 62.002 62.300 0.145 0.000 0.928 278 V CB 1.731 33.675 31.823 0.202 0.000 1.004 278 V HN 0.746 nan 8.190 nan 0.000 0.444 279 S N 2.494 118.256 115.700 0.104 0.000 2.569 279 S HA 0.779 5.295 4.470 0.076 0.000 0.280 279 S C -0.954 173.730 174.600 0.141 0.000 1.111 279 S CA -0.586 57.695 58.200 0.135 0.000 0.887 279 S CB 1.396 64.637 63.200 0.069 0.000 1.095 279 S HN 0.622 nan 8.310 nan 0.000 0.476 280 F N 2.458 122.421 119.950 0.022 0.000 2.380 280 F HA 0.377 4.950 4.527 0.076 0.000 0.325 280 F C 0.379 176.192 175.800 0.021 0.000 1.136 280 F CA 0.474 58.486 58.000 0.019 0.000 1.171 280 F CB 0.599 39.599 39.000 0.001 0.000 1.230 280 F HN 0.575 nan 8.300 nan 0.000 0.554 281 D N 1.152 121.658 120.400 0.176 0.000 9.828 281 D HA -0.208 4.478 4.640 0.076 0.000 0.287 281 D C -1.318 174.952 176.300 -0.050 0.000 2.774 281 D CA -0.023 54.033 54.000 0.094 0.000 2.585 281 D CB -0.411 40.495 40.800 0.176 0.000 1.060 281 D HN 0.437 nan 8.370 nan 0.000 0.782 282 N N 2.549 121.193 118.700 -0.093 0.000 2.678 282 N HA 0.274 5.060 4.740 0.076 0.000 0.231 282 N C -0.899 174.485 175.510 -0.209 0.000 1.038 282 N CA -0.377 52.582 53.050 -0.152 0.000 0.932 282 N CB 0.341 38.756 38.487 -0.120 0.000 1.176 282 N HN 0.308 nan 8.380 nan 0.000 0.511 283 L N 4.539 125.554 121.223 -0.347 0.000 2.295 283 L HA 0.427 4.813 4.340 0.076 0.000 0.285 283 L C -1.175 175.372 176.870 -0.537 0.000 1.035 283 L CA -1.690 52.901 54.840 -0.415 0.000 0.806 283 L CB 1.564 43.305 42.059 -0.530 0.000 1.214 283 L HN 0.280 nan 8.230 nan 0.000 0.426 284 P HA -0.213 nan 4.420 nan 0.000 0.216 284 P C 1.631 178.366 177.300 -0.942 0.000 1.154 284 P CA 1.630 64.463 63.100 -0.444 0.000 0.865 284 P CB -0.113 31.492 31.700 -0.160 0.000 0.789 285 W N -0.865 119.954 121.300 -0.803 0.000 2.364 285 W HA -0.145 4.560 4.660 0.075 0.000 0.281 285 W C 1.468 177.528 176.519 -0.765 0.000 1.219 285 W CA 0.818 57.556 57.345 -1.010 0.000 1.220 285 W CB -1.734 27.528 29.460 -0.330 0.000 1.127 285 W HN -0.018 nan 8.180 nan 0.000 0.556 286 M N 1.449 120.336 119.600 -1.189 0.000 2.279 286 M HA -0.093 4.432 4.480 0.076 0.000 0.264 286 M C 2.423 178.324 176.300 -0.664 0.000 1.062 286 M CA 2.185 56.913 55.300 -0.954 0.000 1.099 286 M CB -0.428 31.621 32.600 -0.918 0.000 1.394 286 M HN 0.097 nan 8.290 nan 0.000 0.426 287 A N -0.979 121.356 122.820 -0.809 0.000 2.238 287 A HA 0.047 4.413 4.320 0.076 0.000 0.208 287 A C 1.139 178.615 177.584 -0.180 0.000 1.177 287 A CA 0.485 52.118 52.037 -0.673 0.000 0.804 287 A CB -0.576 17.984 19.000 -0.735 0.000 0.823 287 A HN 0.411 nan 8.150 nan 0.000 0.482 288 F N -0.851 119.036 119.950 -0.105 0.000 2.754 288 F HA 0.295 4.867 4.527 0.076 0.000 0.297 288 F C 0.575 176.379 175.800 0.005 0.000 1.122 288 F CA -1.216 56.772 58.000 -0.020 0.000 1.400 288 F CB -0.515 38.508 39.000 0.038 0.000 1.117 288 F HN 0.003 nan 8.300 nan 0.000 0.587 289 L N 0.500 121.799 121.223 0.126 0.000 2.453 289 L HA 0.173 4.559 4.340 0.076 0.000 0.261 289 L C -0.167 176.813 176.870 0.183 0.000 1.179 289 L CA -0.256 54.649 54.840 0.108 0.000 0.813 289 L CB 0.302 42.313 42.059 -0.080 0.000 1.110 289 L HN -0.026 nan 8.230 nan 0.000 0.466 290 D N 3.012 123.570 120.400 0.264 0.000 2.462 290 D HA 0.420 5.106 4.640 0.076 0.000 0.245 290 D C -2.417 174.065 176.300 0.303 0.000 1.122 290 D CA -1.305 52.837 54.000 0.236 0.000 0.864 290 D CB 1.203 42.096 40.800 0.156 0.000 1.098 290 D HN 0.253 nan 8.370 nan 0.000 0.541 291 P HA 0.351 nan 4.420 nan 0.000 0.276 291 P C -2.693 174.768 177.300 0.269 0.000 1.261 291 P CA -1.650 61.571 63.100 0.201 0.000 0.800 291 P CB 0.074 31.854 31.700 0.133 0.000 1.066 292 P HA 0.112 nan 4.420 nan 0.000 0.266 292 P C -0.228 177.153 177.300 0.135 0.000 1.195 292 P CA 0.241 63.376 63.100 0.058 0.000 0.768 292 P CB 0.250 31.948 31.700 -0.004 0.000 0.838 293 L N 6.368 127.609 121.223 0.030 0.000 2.325 293 L HA 0.299 4.685 4.340 0.076 0.000 0.284 293 L C -2.161 174.740 176.870 0.053 0.000 1.089 293 L CA -2.081 52.804 54.840 0.075 0.000 0.836 293 L CB 0.706 42.716 42.059 -0.081 0.000 1.184 293 L HN 0.235 nan 8.230 nan 0.000 0.444 294 P HA 0.130 nan 4.420 nan 0.000 0.271 294 P C -1.312 175.849 177.300 -0.232 0.000 1.216 294 P CA -0.110 62.819 63.100 -0.286 0.000 0.776 294 P CB 1.083 32.480 31.700 -0.507 0.000 0.881 295 V N 2.084 121.759 119.914 -0.398 0.000 2.876 295 V HA 0.416 4.582 4.120 0.076 0.000 0.312 295 V C -0.122 175.840 176.094 -0.221 0.000 1.085 295 V CA -1.184 60.982 62.300 -0.224 0.000 0.945 295 V CB 2.121 33.830 31.823 -0.191 0.000 1.017 295 V HN 0.373 nan 8.190 nan 0.000 0.428 296 V N 2.621 122.418 119.914 -0.195 0.000 2.353 296 V HA 0.385 4.550 4.120 0.076 0.000 0.264 296 V C 0.314 176.268 176.094 -0.233 0.000 1.049 296 V CA 0.051 62.174 62.300 -0.294 0.000 0.896 296 V CB 0.755 32.126 31.823 -0.753 0.000 1.025 296 V HN 1.089 nan 8.190 nan 0.000 0.475 297 E N 5.473 125.582 120.200 -0.152 0.000 2.344 297 E HA 0.211 4.607 4.350 0.076 0.000 0.270 297 E C -0.332 176.252 176.600 -0.026 0.000 1.021 297 E CA -0.272 56.077 56.400 -0.086 0.000 0.887 297 E CB 0.677 30.317 29.700 -0.100 0.000 0.997 297 E HN 0.818 nan 8.360 nan 0.000 0.429 298 Q N 4.439 124.269 119.800 0.050 0.000 2.230 298 Q HA 0.263 4.648 4.340 0.076 0.000 0.253 298 Q C -1.991 174.033 176.000 0.042 0.000 0.919 298 Q CA -2.066 53.803 55.803 0.110 0.000 0.908 298 Q CB 1.501 30.404 28.738 0.275 0.000 1.245 298 Q HN 0.478 nan 8.270 nan 0.000 0.437 299 P HA -0.019 nan 4.420 nan 0.000 0.226 299 P C 0.653 177.917 177.300 -0.059 0.000 1.783 299 P CA 0.073 63.163 63.100 -0.018 0.000 0.980 299 P CB -0.280 31.416 31.700 -0.007 0.000 1.967 300 T N -0.393 114.092 114.554 -0.114 0.000 2.684 300 T HA -0.229 4.167 4.350 0.076 0.000 0.267 300 T C 1.851 176.422 174.700 -0.215 0.000 1.036 300 T CA 1.031 62.968 62.100 -0.272 0.000 1.148 300 T CB -0.491 68.145 68.868 -0.386 0.000 0.863 300 T HN 0.146 nan 8.240 nan 0.000 0.436 301 R N 0.620 121.034 120.500 -0.143 0.000 2.073 301 R HA 0.049 4.435 4.340 0.076 0.000 0.234 301 R C 2.839 179.091 176.300 -0.080 0.000 1.134 301 R CA 1.619 57.657 56.100 -0.104 0.000 0.952 301 R CB -0.292 29.961 30.300 -0.078 0.000 0.850 301 R HN 0.292 nan 8.270 nan 0.000 0.433 302 R N 0.994 121.454 120.500 -0.066 0.000 2.120 302 R HA -0.050 4.335 4.340 0.076 0.000 0.234 302 R C 1.872 178.147 176.300 -0.040 0.000 1.123 302 R CA 1.323 57.395 56.100 -0.047 0.000 0.975 302 R CB -0.398 29.882 30.300 -0.034 0.000 0.866 302 R HN 0.220 nan 8.270 nan 0.000 0.446 303 I N -0.483 120.057 120.570 -0.049 0.000 2.163 303 I HA -0.199 4.017 4.170 0.076 0.000 0.243 303 I C 2.309 178.406 176.117 -0.034 0.000 1.085 303 I CA 1.653 62.934 61.300 -0.032 0.000 1.347 303 I CB -0.752 37.225 38.000 -0.038 0.000 1.044 303 I HN 0.426 nan 8.210 nan 0.000 0.408 304 G N -0.142 108.621 108.800 -0.061 0.000 2.421 304 G HA2 -0.327 3.679 3.960 0.076 0.000 0.216 304 G HA3 -0.327 3.679 3.960 0.076 0.000 0.216 304 G C 1.543 176.421 174.900 -0.037 0.000 1.171 304 G CA 0.866 45.941 45.100 -0.042 0.000 0.775 304 G HN 0.439 nan 8.290 nan 0.000 0.543 305 Q N -0.157 119.617 119.800 -0.044 0.000 2.061 305 Q HA -0.173 4.213 4.340 0.076 0.000 0.204 305 Q C 2.377 178.353 176.000 -0.040 0.000 0.984 305 Q CA 1.705 57.482 55.803 -0.044 0.000 0.846 305 Q CB -0.132 28.576 28.738 -0.049 0.000 0.902 305 Q HN 0.406 nan 8.270 nan 0.000 0.421 306 E N 0.078 120.262 120.200 -0.028 0.000 2.106 306 E HA -0.130 4.266 4.350 0.076 0.000 0.192 306 E C 1.872 178.463 176.600 -0.015 0.000 0.984 306 E CA 0.994 57.385 56.400 -0.014 0.000 0.806 306 E CB -0.237 29.462 29.700 -0.002 0.000 0.750 306 E HN 0.500 nan 8.360 nan 0.000 0.458 307 A N 1.084 123.893 122.820 -0.018 0.000 1.902 307 A HA -0.176 4.189 4.320 0.076 0.000 0.217 307 A C 2.205 179.759 177.584 -0.050 0.000 1.181 307 A CA 1.754 53.779 52.037 -0.020 0.000 0.623 307 A CB -0.412 18.586 19.000 -0.003 0.000 0.818 307 A HN 0.173 nan 8.150 nan 0.000 0.443 308 M N -0.236 119.325 119.600 -0.065 0.000 2.117 308 M HA -0.102 4.424 4.480 0.076 0.000 0.262 308 M C 2.058 178.267 176.300 -0.152 0.000 1.065 308 M CA 1.525 56.756 55.300 -0.116 0.000 1.114 308 M CB -0.521 32.016 32.600 -0.105 0.000 1.361 308 M HN 0.401 nan 8.290 nan 0.000 0.408 309 R N -1.073 119.361 120.500 -0.109 0.000 2.070 309 R HA -0.160 4.226 4.340 0.076 0.000 0.233 309 R C 2.372 178.600 176.300 -0.119 0.000 1.137 309 R CA 2.044 58.061 56.100 -0.138 0.000 0.945 309 R CB -0.546 29.727 30.300 -0.044 0.000 0.845 309 R HN 0.467 nan 8.270 nan 0.000 0.430 310 M N 0.556 120.160 119.600 0.006 0.000 2.082 310 M HA -0.221 4.304 4.480 0.076 0.000 0.258 310 M C 2.107 178.401 176.300 -0.010 0.000 1.069 310 M CA 1.630 56.967 55.300 0.061 0.000 1.102 310 M CB -0.118 32.501 32.600 0.031 0.000 1.336 310 M HN 0.181 nan 8.290 nan 0.000 0.404 311 L N 0.534 121.705 121.223 -0.088 0.000 2.083 311 L HA -0.144 4.241 4.340 0.076 0.000 0.209 311 L C 1.988 178.748 176.870 -0.183 0.000 1.083 311 L CA 1.704 56.464 54.840 -0.133 0.000 0.752 311 L CB -0.425 41.537 42.059 -0.162 0.000 0.899 311 L HN 0.372 nan 8.230 nan 0.000 0.433 312 I N -1.593 118.816 120.570 -0.267 0.000 2.163 312 I HA -0.284 3.932 4.170 0.076 0.000 0.240 312 I C 2.442 178.455 176.117 -0.173 0.000 1.081 312 I CA 0.865 61.969 61.300 -0.327 0.000 1.353 312 I CB -0.638 37.102 38.000 -0.433 0.000 1.054 312 I HN 0.326 nan 8.210 nan 0.000 0.407 313 H N 0.639 119.673 119.070 -0.060 0.000 2.292 313 H HA -0.251 4.351 4.556 0.076 0.000 0.292 313 H C 2.367 177.677 175.328 -0.029 0.000 1.100 313 H CA 1.936 57.966 56.048 -0.030 0.000 1.238 313 H CB -0.653 29.092 29.762 -0.028 0.000 1.355 313 H HN 0.358 nan 8.280 nan 0.000 0.484 314 M N -0.341 119.305 119.600 0.076 0.000 2.213 314 M HA -0.125 4.401 4.480 0.076 0.000 0.263 314 M C 2.474 178.776 176.300 0.004 0.000 1.062 314 M CA 1.383 56.695 55.300 0.020 0.000 1.105 314 M CB -0.154 32.431 32.600 -0.025 0.000 1.385 314 M HN 0.122 nan 8.290 nan 0.000 0.417 315 I N -0.426 120.137 120.570 -0.012 0.000 2.406 315 I HA -0.174 4.042 4.170 0.076 0.000 0.249 315 I C 1.632 177.781 176.117 0.053 0.000 1.122 315 I CA 1.155 62.462 61.300 0.011 0.000 1.431 315 I CB -0.148 37.859 38.000 0.013 0.000 1.087 315 I HN 0.271 nan 8.210 nan 0.000 0.424 316 E N 0.642 120.880 120.200 0.062 0.000 2.479 316 E HA 0.145 4.541 4.350 0.076 0.000 0.193 316 E C 1.019 177.660 176.600 0.068 0.000 1.049 316 E CA 0.366 56.812 56.400 0.076 0.000 0.870 316 E CB 0.411 30.163 29.700 0.088 0.000 0.944 316 E HN 0.493 nan 8.360 nan 0.000 0.492 317 G N 2.410 111.248 108.800 0.063 0.000 2.246 317 G HA2 -0.321 3.685 3.960 0.076 0.000 0.273 317 G HA3 -0.321 3.685 3.960 0.076 0.000 0.273 317 G C 0.811 175.745 174.900 0.058 0.000 1.055 317 G CA 0.894 46.025 45.100 0.052 0.000 0.851 317 G HN 0.407 nan 8.290 nan 0.000 0.500 318 T N -3.363 111.248 114.554 0.095 0.000 3.044 318 T HA 0.599 4.995 4.350 0.076 0.000 0.260 318 T C 1.047 175.748 174.700 0.002 0.000 1.019 318 T CA 0.803 62.956 62.100 0.089 0.000 0.921 318 T CB 1.504 70.481 68.868 0.183 0.000 1.053 318 T HN 1.755 nan 8.240 nan 0.000 0.533 319 G N 0.413 109.217 108.800 0.008 0.000 2.608 319 G HA2 0.561 4.566 3.960 0.076 0.000 0.291 319 G HA3 0.561 4.566 3.960 0.076 0.000 0.291 319 G C -2.084 172.807 174.900 -0.014 0.000 1.425 319 G CA -0.927 44.120 45.100 -0.089 0.000 0.787 319 G HN 0.118 nan 8.290 nan 0.000 0.484 320 N N -0.407 118.272 118.700 -0.035 0.000 2.443 320 N HA 0.692 5.478 4.740 0.076 0.000 0.293 320 N C 0.369 175.875 175.510 -0.007 0.000 1.159 320 N CA 0.040 53.081 53.050 -0.015 0.000 0.904 320 N CB 1.801 40.275 38.487 -0.021 0.000 1.214 320 N HN 0.850 nan 8.380 nan 0.000 0.513 321 A N 0.108 122.924 122.820 -0.007 0.000 2.498 321 A HA 0.461 4.826 4.320 0.076 0.000 0.239 321 A C 0.521 178.100 177.584 -0.009 0.000 1.068 321 A CA 0.515 52.547 52.037 -0.009 0.000 0.766 321 A CB -0.034 18.957 19.000 -0.015 0.000 1.003 321 A HN 0.543 nan 8.150 nan 0.000 0.497 322 T N 0.007 114.558 114.554 -0.006 0.000 2.731 322 T HA 0.415 4.811 4.350 0.076 0.000 0.300 322 T C -1.287 173.412 174.700 -0.002 0.000 1.283 322 T CA -0.520 61.577 62.100 -0.005 0.000 1.005 322 T CB 1.229 70.092 68.868 -0.007 0.000 1.420 322 T HN 0.786 nan 8.240 nan 0.000 0.503 323 E N 1.874 122.074 120.200 0.000 0.000 2.115 323 E HA 0.491 4.887 4.350 0.076 0.000 0.282 323 E C -0.927 175.678 176.600 0.008 0.000 0.987 323 E CA -0.339 56.064 56.400 0.005 0.000 0.797 323 E CB 0.674 30.377 29.700 0.005 0.000 1.086 323 E HN 0.469 nan 8.360 nan 0.000 0.397 324 M N 4.223 123.831 119.600 0.013 0.000 2.205 324 M HA 0.383 4.908 4.480 0.076 0.000 0.344 324 M C -0.479 175.834 176.300 0.023 0.000 1.085 324 M CA -0.734 54.575 55.300 0.016 0.000 1.001 324 M CB 1.409 34.019 32.600 0.016 0.000 1.626 324 M HN 0.259 nan 8.290 nan 0.000 0.442 325 R N 3.196 123.710 120.500 0.023 0.000 2.295 325 R HA 0.526 4.911 4.340 0.076 0.000 0.324 325 R C -1.324 174.994 176.300 0.030 0.000 0.968 325 R CA -0.859 55.259 56.100 0.031 0.000 0.837 325 R CB 1.081 31.398 30.300 0.029 0.000 1.133 325 R HN 0.460 nan 8.270 nan 0.000 0.450 326 L N 2.407 123.653 121.223 0.039 0.000 2.307 326 L HA 0.263 4.648 4.340 0.076 0.000 0.282 326 L C 0.705 177.597 176.870 0.036 0.000 1.051 326 L CA -0.297 54.563 54.840 0.033 0.000 0.804 326 L CB 1.354 43.433 42.059 0.033 0.000 1.197 326 L HN 0.478 nan 8.230 nan 0.000 0.431 327 Q N 1.847 121.661 119.800 0.022 0.000 2.300 327 Q HA 0.200 4.586 4.340 0.076 0.000 0.280 327 Q C -0.495 175.516 176.000 0.018 0.000 1.033 327 Q CA -0.064 55.750 55.803 0.017 0.000 0.903 327 Q CB 0.673 29.415 28.738 0.006 0.000 1.195 327 Q HN 0.774 nan 8.270 nan 0.000 0.386 328 T N 1.717 116.281 114.554 0.017 0.000 2.952 328 T HA 0.663 5.059 4.350 0.076 0.000 0.286 328 T C -0.459 174.230 174.700 -0.019 0.000 1.024 328 T CA -1.066 61.035 62.100 0.001 0.000 1.029 328 T CB 1.524 70.391 68.868 -0.002 0.000 1.094 328 T HN 0.819 nan 8.240 nan 0.000 0.515 329 R N 1.072 121.550 120.500 -0.036 0.000 2.686 329 R HA 0.562 4.948 4.340 0.076 0.000 0.283 329 R C -1.693 174.595 176.300 -0.021 0.000 0.978 329 R CA -0.998 55.086 56.100 -0.027 0.000 0.897 329 R CB 1.406 31.681 30.300 -0.042 0.000 1.192 329 R HN 0.695 nan 8.270 nan 0.000 0.457 330 F N 3.813 123.654 119.950 -0.182 0.000 2.420 330 F HA 0.390 4.963 4.527 0.076 0.000 0.352 330 F C -0.848 174.795 175.800 -0.261 0.000 1.108 330 F CA -0.579 57.279 58.000 -0.237 0.000 1.162 330 F CB 1.240 40.116 39.000 -0.208 0.000 1.118 330 F HN 0.203 nan 8.300 nan 0.000 0.510 331 V N 5.607 125.021 119.914 -0.834 0.000 2.407 331 V HA 0.148 4.314 4.120 0.076 0.000 0.291 331 V C 0.565 175.929 176.094 -1.215 0.000 1.018 331 V CA -0.142 61.650 62.300 -0.846 0.000 0.842 331 V CB 1.358 32.770 31.823 -0.685 0.000 0.996 331 V HN 0.917 nan 8.190 nan 0.000 0.426 332 T N 0.273 114.245 114.554 -0.970 0.000 3.037 332 T HA 0.228 4.624 4.350 0.076 0.000 0.251 332 T C 0.509 174.952 174.700 -0.428 0.000 1.079 332 T CA 0.554 62.195 62.100 -0.765 0.000 1.067 332 T CB -0.112 68.471 68.868 -0.474 0.000 0.948 332 T HN 0.848 nan 8.240 nan 0.000 0.496 333 H N 0.000 118.931 119.070 -0.231 0.000 2.539 333 H HA 0.000 4.601 4.556 0.076 0.000 0.296 333 H CA 0.000 55.965 56.048 -0.139 0.000 1.023 333 H CB 0.000 29.682 29.762 -0.133 0.000 1.292 333 H HN 0.000 nan 8.280 nan 0.000 0.496