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 3lum_1_A DATA FIRST_RESID 61 DATA SEQUENCE RMEIVKIPVV VHVVWNEEEE NISDAQIQSQ IDILNKDFRK LNSDVSQVPS DATA SEQUENCE VWSNLIADLG IEFFLATKDP NGNQTTGITR TQTSVTFFTT SDEVKFASSG DATA SEQUENCE GEDAWPADRY LNIWVCHVLK SEIGQDILGY AQFPGGPAET DGVVIVDAAF DATA SEQUENCE GTTGTALPPF DKGRTATHEI GHWLNLYHIW GDELRFEDPc SRSDEVDDTP DATA SEQUENCE NQADPNFGcP SYPHVScSNG PNGDMFMNYL DYVDDKcMVM FTQGQATRVN DATA SEQUENCE ACLDGPRSSF LA 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 61 R HA 0.000 nan 4.340 nan 0.000 0.208 61 R C 0.000 176.304 176.300 0.007 0.000 0.893 61 R CA 0.000 56.104 56.100 0.007 0.000 0.921 61 R CB 0.000 30.303 30.300 0.004 0.000 0.687 62 M N 2.744 122.350 119.600 0.009 0.000 2.211 62 M HA 0.186 4.666 4.480 -0.000 0.000 0.356 62 M C 0.133 176.436 176.300 0.004 0.000 1.216 62 M CA 0.134 55.439 55.300 0.008 0.000 1.134 62 M CB 0.970 33.579 32.600 0.014 0.000 1.564 62 M HN 0.579 nan 8.290 nan 0.000 0.463 63 E N 3.738 123.939 120.200 0.002 0.000 2.180 63 E HA 0.192 4.542 4.350 -0.000 0.000 0.283 63 E C -0.897 175.701 176.600 -0.004 0.000 1.061 63 E CA -0.526 55.873 56.400 -0.002 0.000 0.861 63 E CB 0.638 30.337 29.700 -0.002 0.000 1.056 63 E HN 0.427 nan 8.360 nan 0.000 0.407 64 I N 5.941 126.507 120.570 -0.007 0.000 2.363 64 I HA 0.073 4.243 4.170 -0.000 0.000 0.292 64 I C -0.050 176.052 176.117 -0.024 0.000 1.075 64 I CA -0.388 60.904 61.300 -0.013 0.000 1.333 64 I CB 0.662 38.657 38.000 -0.009 0.000 1.415 64 I HN 0.320 nan 8.210 nan 0.000 0.502 65 V N 8.178 128.067 119.914 -0.043 0.000 2.432 65 V HA 0.209 4.329 4.120 -0.000 0.000 0.271 65 V C 0.547 176.586 176.094 -0.091 0.000 1.046 65 V CA -0.711 61.562 62.300 -0.045 0.000 0.945 65 V CB 0.762 32.554 31.823 -0.052 0.000 0.992 65 V HN 0.588 nan 8.190 nan 0.000 0.471 66 K N 5.817 126.211 120.400 -0.010 0.000 2.316 66 K HA 0.534 4.854 4.320 -0.000 0.000 0.267 66 K C -0.930 175.758 176.600 0.146 0.000 1.025 66 K CA -0.501 55.820 56.287 0.057 0.000 0.896 66 K CB 1.353 33.920 32.500 0.112 0.000 1.124 66 K HN 0.458 nan 8.250 nan 0.000 0.451 67 I N 5.369 125.877 120.570 -0.104 0.000 2.304 67 I HA 0.233 4.403 4.170 -0.000 0.000 0.291 67 I C -2.306 173.593 176.117 -0.363 0.000 1.018 67 I CA -2.915 58.276 61.300 -0.182 0.000 1.260 67 I CB 0.875 38.581 38.000 -0.491 0.000 1.390 67 I HN 0.232 nan 8.210 nan 0.000 0.475 68 P HA 0.188 nan 4.420 nan 0.000 0.276 68 P C -0.475 176.614 177.300 -0.351 0.000 1.235 68 P CA -0.123 62.435 63.100 -0.903 0.000 0.772 68 P CB 0.956 32.338 31.700 -0.529 0.000 0.871 69 V N 4.783 124.468 119.914 -0.382 0.000 2.513 69 V HA 0.392 4.512 4.120 -0.000 0.000 0.299 69 V C -0.000 175.893 176.094 -0.334 0.000 1.035 69 V CA -0.735 61.395 62.300 -0.283 0.000 0.889 69 V CB 2.261 33.927 31.823 -0.262 0.000 0.988 69 V HN 0.289 nan 8.190 nan 0.000 0.440 70 V N 6.245 125.841 119.914 -0.531 0.000 2.448 70 V HA 0.580 4.700 4.120 -0.000 0.000 0.295 70 V C -0.528 174.933 176.094 -1.055 0.000 1.025 70 V CA -0.269 61.464 62.300 -0.945 0.000 0.859 70 V CB 2.025 32.833 31.823 -1.692 0.000 0.988 70 V HN 0.635 nan 8.190 nan 0.000 0.431 71 V N 7.622 127.029 119.914 -0.845 0.000 2.350 71 V HA 0.464 4.584 4.120 -0.000 0.000 0.276 71 V C -0.227 175.401 176.094 -0.776 0.000 1.028 71 V CA -0.626 61.248 62.300 -0.709 0.000 0.860 71 V CB 0.974 32.577 31.823 -0.367 0.000 0.990 71 V HN 0.861 nan 8.190 nan 0.000 0.453 72 H N 4.010 122.710 119.070 -0.617 0.000 2.787 72 H HA 0.317 4.873 4.556 -0.000 0.000 0.275 72 H C -0.290 174.876 175.328 -0.270 0.000 1.183 72 H CA -0.391 55.369 56.048 -0.480 0.000 1.290 72 H CB 1.309 30.667 29.762 -0.673 0.000 1.438 72 H HN 0.372 nan 8.280 nan 0.000 0.487 73 V N 4.831 124.701 119.914 -0.074 0.000 2.455 73 V HA 0.053 4.173 4.120 -0.000 0.000 0.273 73 V C 0.514 176.693 176.094 0.141 0.000 1.045 73 V CA -0.420 61.880 62.300 0.000 0.000 0.976 73 V CB 1.185 33.017 31.823 0.014 0.000 0.993 73 V HN 0.405 nan 8.190 nan 0.000 0.475 74 V N 6.272 126.256 119.914 0.118 0.000 2.350 74 V HA 0.516 4.636 4.120 -0.000 0.000 0.285 74 V C -0.443 175.781 176.094 0.216 0.000 1.014 74 V CA -0.545 61.816 62.300 0.102 0.000 0.831 74 V CB 1.296 33.079 31.823 -0.066 0.000 1.000 74 V HN 0.957 nan 8.190 nan 0.000 0.433 75 W N 4.313 125.655 121.300 0.069 0.000 2.785 75 W HA 0.570 5.230 4.660 -0.000 0.000 0.333 75 W C -0.333 176.233 176.519 0.078 0.000 1.062 75 W CA -0.986 56.399 57.345 0.067 0.000 1.233 75 W CB 1.734 31.208 29.460 0.023 0.000 1.413 75 W HN 0.531 nan 8.180 nan 0.000 0.489 76 N N 1.011 119.850 118.700 0.232 0.000 2.517 76 N HA -0.061 4.679 4.740 -0.000 0.000 0.202 76 N C -0.012 175.638 175.510 0.233 0.000 1.042 76 N CA 1.033 54.136 53.050 0.088 0.000 0.952 76 N CB 0.183 38.723 38.487 0.090 0.000 1.211 76 N HN 0.331 nan 8.380 nan 0.000 0.458 77 E N 1.070 121.411 120.200 0.235 0.000 2.313 77 E HA 0.061 4.411 4.350 -0.000 0.000 0.272 77 E C 0.451 177.223 176.600 0.287 0.000 1.038 77 E CA -0.110 56.416 56.400 0.211 0.000 0.863 77 E CB 0.939 30.667 29.700 0.048 0.000 1.060 77 E HN 0.378 nan 8.360 nan 0.000 0.402 78 E N 1.371 121.672 120.200 0.168 0.000 2.130 78 E HA -0.247 4.103 4.350 -0.000 0.000 0.196 78 E C 1.178 177.676 176.600 -0.169 0.000 0.998 78 E CA 1.399 57.738 56.400 -0.102 0.000 0.806 78 E CB 0.087 29.728 29.700 -0.098 0.000 0.738 78 E HN 0.403 nan 8.360 nan 0.000 0.459 79 E N 0.747 120.900 120.200 -0.079 0.000 2.265 79 E HA -0.159 4.191 4.350 -0.000 0.000 0.196 79 E C 1.374 177.928 176.600 -0.076 0.000 0.996 79 E CA 0.821 57.171 56.400 -0.083 0.000 0.832 79 E CB 0.000 29.662 29.700 -0.063 0.000 0.756 79 E HN 0.340 nan 8.360 nan 0.000 0.491 80 E N 0.138 120.311 120.200 -0.046 0.000 2.435 80 E HA -0.031 4.319 4.350 -0.000 0.000 0.195 80 E C 0.356 176.972 176.600 0.026 0.000 1.029 80 E CA 0.006 56.425 56.400 0.032 0.000 0.865 80 E CB 0.044 29.816 29.700 0.120 0.000 0.833 80 E HN 0.025 nan 8.360 nan 0.000 0.510 81 N N 2.022 120.613 118.700 -0.181 0.000 2.968 81 N HA 0.055 4.795 4.740 -0.000 0.000 0.271 81 N C -0.404 174.962 175.510 -0.241 0.000 1.174 81 N CA -0.229 52.571 53.050 -0.415 0.000 1.096 81 N CB -0.300 37.470 38.487 -1.195 0.000 1.403 81 N HN 0.164 nan 8.380 nan 0.000 0.522 82 I N -0.555 119.952 120.570 -0.104 0.000 2.836 82 I HA 0.168 4.338 4.170 -0.000 0.000 0.285 82 I C 0.813 176.898 176.117 -0.054 0.000 1.174 82 I CA -0.784 60.486 61.300 -0.050 0.000 1.405 82 I CB 0.491 38.504 38.000 0.022 0.000 1.385 82 I HN 0.265 nan 8.210 nan 0.000 0.594 83 S N 2.882 118.563 115.700 -0.033 0.000 2.579 83 S HA 0.048 4.518 4.470 -0.000 0.000 0.275 83 S C 0.710 175.302 174.600 -0.014 0.000 1.345 83 S CA -0.252 57.927 58.200 -0.034 0.000 1.031 83 S CB 1.013 64.198 63.200 -0.025 0.000 0.892 83 S HN 0.764 nan 8.310 nan 0.000 0.529 84 D N 2.062 122.449 120.400 -0.022 0.000 2.133 84 D HA -0.148 4.492 4.640 -0.000 0.000 0.195 84 D C 2.211 178.509 176.300 -0.003 0.000 0.997 84 D CA 1.922 55.915 54.000 -0.012 0.000 0.840 84 D CB -0.844 39.946 40.800 -0.016 0.000 0.947 84 D HN 0.754 nan 8.370 nan 0.000 0.452 85 A N 0.769 123.585 122.820 -0.006 0.000 1.902 85 A HA -0.248 4.072 4.320 -0.000 0.000 0.217 85 A C 2.173 179.754 177.584 -0.005 0.000 1.181 85 A CA 1.870 53.902 52.037 -0.007 0.000 0.623 85 A CB -0.707 18.288 19.000 -0.008 0.000 0.818 85 A HN 0.261 nan 8.150 nan 0.000 0.443 86 Q N -0.385 119.422 119.800 0.012 0.000 2.050 86 Q HA -0.139 4.201 4.340 -0.000 0.000 0.202 86 Q C 1.960 177.979 176.000 0.032 0.000 0.980 86 Q CA 1.724 57.545 55.803 0.029 0.000 0.840 86 Q CB -0.256 28.525 28.738 0.071 0.000 0.898 86 Q HN 0.720 nan 8.270 nan 0.000 0.424 87 I N 0.443 121.065 120.570 0.087 0.000 2.179 87 I HA -0.291 3.879 4.170 -0.000 0.000 0.242 87 I C 2.554 178.662 176.117 -0.016 0.000 1.088 87 I CA 1.268 62.648 61.300 0.134 0.000 1.357 87 I CB -0.307 37.763 38.000 0.117 0.000 1.051 87 I HN 0.291 nan 8.210 nan 0.000 0.409 88 Q N 1.167 120.954 119.800 -0.021 0.000 2.135 88 Q HA -0.206 4.134 4.340 -0.000 0.000 0.204 88 Q C 2.332 178.289 176.000 -0.071 0.000 0.981 88 Q CA 2.399 58.180 55.803 -0.037 0.000 0.856 88 Q CB -0.374 28.354 28.738 -0.016 0.000 0.902 88 Q HN 0.605 nan 8.270 nan 0.000 0.425 89 S N -0.741 114.910 115.700 -0.082 0.000 2.383 89 S HA -0.259 4.211 4.470 -0.000 0.000 0.229 89 S C 1.939 176.433 174.600 -0.176 0.000 1.030 89 S CA 1.329 59.468 58.200 -0.101 0.000 1.002 89 S CB -0.454 62.697 63.200 -0.081 0.000 0.829 89 S HN 0.448 nan 8.310 nan 0.000 0.467 90 Q N 1.291 120.909 119.800 -0.303 0.000 2.046 90 Q HA 0.025 4.365 4.340 -0.000 0.000 0.200 90 Q C 2.026 177.825 176.000 -0.335 0.000 0.975 90 Q CA 1.623 57.139 55.803 -0.478 0.000 0.836 90 Q CB -0.546 27.544 28.738 -1.081 0.000 0.896 90 Q HN 0.557 nan 8.270 nan 0.000 0.428 91 I N 1.328 121.752 120.570 -0.243 0.000 2.194 91 I HA -0.271 3.899 4.170 -0.000 0.000 0.246 91 I C 1.523 177.591 176.117 -0.082 0.000 1.093 91 I CA 1.578 62.785 61.300 -0.155 0.000 1.355 91 I CB -1.355 36.605 38.000 -0.066 0.000 1.046 91 I HN 0.291 nan 8.210 nan 0.000 0.413 92 D N 0.845 121.206 120.400 -0.065 0.000 2.117 92 D HA -0.148 4.492 4.640 -0.000 0.000 0.197 92 D C 2.280 178.569 176.300 -0.019 0.000 0.987 92 D CA 0.954 54.942 54.000 -0.021 0.000 0.829 92 D CB -0.096 40.690 40.800 -0.023 0.000 0.961 92 D HN 0.174 nan 8.370 nan 0.000 0.460 93 I N 0.918 121.448 120.570 -0.068 0.000 2.179 93 I HA -0.204 3.966 4.170 -0.000 0.000 0.242 93 I C 2.556 178.663 176.117 -0.017 0.000 1.088 93 I CA 0.776 62.043 61.300 -0.055 0.000 1.357 93 I CB -1.160 36.777 38.000 -0.104 0.000 1.051 93 I HN 0.074 nan 8.210 nan 0.000 0.409 94 L N 0.459 121.632 121.223 -0.083 0.000 2.042 94 L HA -0.248 4.092 4.340 -0.000 0.000 0.210 94 L C 2.157 179.186 176.870 0.264 0.000 1.076 94 L CA 1.364 56.182 54.840 -0.038 0.000 0.749 94 L CB -0.811 40.854 42.059 -0.657 0.000 0.893 94 L HN 0.298 nan 8.230 nan 0.000 0.432 95 N N 0.088 118.911 118.700 0.204 0.000 2.453 95 N HA -0.127 4.613 4.740 -0.000 0.000 0.183 95 N C 1.678 177.308 175.510 0.201 0.000 1.041 95 N CA 0.987 54.189 53.050 0.254 0.000 0.900 95 N CB 0.027 38.621 38.487 0.178 0.000 0.961 95 N HN 0.442 nan 8.380 nan 0.000 0.443 96 K N 0.363 120.854 120.400 0.152 0.000 2.044 96 K HA 0.004 4.324 4.320 -0.000 0.000 0.204 96 K C 1.109 177.799 176.600 0.151 0.000 1.045 96 K CA 0.778 57.139 56.287 0.124 0.000 0.951 96 K CB 0.090 32.636 32.500 0.076 0.000 0.738 96 K HN -0.032 nan 8.250 nan 0.000 0.443 97 D N 0.567 121.050 120.400 0.138 0.000 2.144 97 D HA -0.135 4.505 4.640 -0.000 0.000 0.199 97 D C 1.375 177.731 176.300 0.094 0.000 0.984 97 D CA 1.231 55.263 54.000 0.052 0.000 0.834 97 D CB -0.127 40.527 40.800 -0.244 0.000 0.955 97 D HN 0.093 nan 8.370 nan 0.000 0.465 98 F N -0.034 120.055 119.950 0.231 0.000 2.797 98 F HA 0.131 4.658 4.527 -0.000 0.000 0.302 98 F C 1.658 177.566 175.800 0.181 0.000 1.130 98 F CA 0.195 58.358 58.000 0.270 0.000 1.387 98 F CB 0.435 39.646 39.000 0.351 0.000 1.107 98 F HN -0.242 nan 8.300 nan 0.000 0.577 99 R N 0.003 120.665 120.500 0.270 0.000 2.535 99 R HA 0.102 4.442 4.340 -0.000 0.000 0.323 99 R C 0.455 176.836 176.300 0.134 0.000 0.979 99 R CA -0.191 56.015 56.100 0.176 0.000 1.120 99 R CB -0.173 30.217 30.300 0.149 0.000 1.306 99 R HN 0.088 nan 8.270 nan 0.000 0.540 100 K N 1.231 121.718 120.400 0.145 0.000 3.071 100 K HA -0.164 4.156 4.320 -0.000 0.000 0.265 100 K C -0.099 176.552 176.600 0.085 0.000 1.060 100 K CA 0.401 56.756 56.287 0.112 0.000 0.767 100 K CB -1.119 31.438 32.500 0.095 0.000 1.241 100 K HN 0.217 nan 8.250 nan 0.000 0.486 101 L N 0.725 122.003 121.223 0.091 0.000 2.693 101 L HA 0.068 4.408 4.340 -0.000 0.000 0.235 101 L C 0.636 177.542 176.870 0.061 0.000 1.127 101 L CA -0.367 54.515 54.840 0.070 0.000 0.914 101 L CB -0.044 42.058 42.059 0.072 0.000 1.193 101 L HN 0.294 nan 8.230 nan 0.000 0.502 102 N N 0.268 119.010 118.700 0.070 0.000 2.447 102 N HA -0.084 4.656 4.740 -0.000 0.000 0.263 102 N C 1.051 176.584 175.510 0.039 0.000 1.226 102 N CA 0.647 53.733 53.050 0.059 0.000 0.906 102 N CB 1.260 39.796 38.487 0.082 0.000 1.060 102 N HN 0.083 nan 8.380 nan 0.000 0.468 103 S N 1.276 116.993 115.700 0.029 0.000 2.399 103 S HA -0.248 4.222 4.470 -0.000 0.000 0.231 103 S C 0.935 175.542 174.600 0.011 0.000 1.022 103 S CA 1.147 59.358 58.200 0.018 0.000 0.983 103 S CB -0.427 62.781 63.200 0.014 0.000 0.803 103 S HN 0.751 nan 8.310 nan 0.000 0.480 104 D N 1.374 121.782 120.400 0.013 0.000 2.378 104 D HA 0.042 4.682 4.640 -0.000 0.000 0.227 104 D C 1.509 177.800 176.300 -0.016 0.000 1.012 104 D CA 0.188 54.189 54.000 0.002 0.000 0.905 104 D CB -0.614 40.190 40.800 0.007 0.000 0.895 104 D HN 0.340 nan 8.370 nan 0.000 0.532 105 V N 1.154 121.061 119.914 -0.012 0.000 2.688 105 V HA -0.275 3.845 4.120 -0.000 0.000 0.256 105 V C 2.301 178.376 176.094 -0.032 0.000 1.084 105 V CA 2.204 64.486 62.300 -0.030 0.000 1.103 105 V CB -0.804 31.016 31.823 -0.006 0.000 0.688 105 V HN 0.485 nan 8.190 nan 0.000 0.480 106 S N -0.951 114.736 115.700 -0.022 0.000 2.465 106 S HA -0.285 4.185 4.470 -0.000 0.000 0.241 106 S C 1.692 176.269 174.600 -0.038 0.000 1.000 106 S CA 1.632 59.817 58.200 -0.025 0.000 0.964 106 S CB -0.482 62.708 63.200 -0.016 0.000 0.763 106 S HN 0.790 nan 8.310 nan 0.000 0.512 107 Q N 0.576 120.352 119.800 -0.041 0.000 2.435 107 Q HA 0.191 4.531 4.340 -0.000 0.000 0.207 107 Q C -0.075 175.879 176.000 -0.077 0.000 0.956 107 Q CA 0.144 55.919 55.803 -0.046 0.000 0.917 107 Q CB 0.000 28.723 28.738 -0.026 0.000 0.997 107 Q HN 0.436 nan 8.270 nan 0.000 0.497 108 V N 3.338 123.205 119.914 -0.080 0.000 2.585 108 V HA 0.036 4.156 4.120 -0.000 0.000 0.296 108 V C -2.006 174.014 176.094 -0.124 0.000 1.035 108 V CA -1.229 61.024 62.300 -0.078 0.000 1.084 108 V CB 0.247 32.047 31.823 -0.038 0.000 0.953 108 V HN 0.113 nan 8.190 nan 0.000 0.483 109 P HA 0.019 nan 4.420 nan 0.000 0.264 109 P C 0.927 178.050 177.300 -0.295 0.000 1.183 109 P CA 0.277 63.103 63.100 -0.457 0.000 0.763 109 P CB 0.480 31.596 31.700 -0.974 0.000 0.807 110 S N 1.750 117.288 115.700 -0.270 0.000 2.419 110 S HA -0.163 4.307 4.470 -0.000 0.000 0.235 110 S C 1.863 176.365 174.600 -0.163 0.000 1.019 110 S CA 1.194 59.296 58.200 -0.164 0.000 0.982 110 S CB -1.243 61.879 63.200 -0.131 0.000 0.789 110 S HN 0.341 nan 8.310 nan 0.000 0.490 111 V N 0.041 119.777 119.914 -0.296 0.000 2.568 111 V HA -0.061 4.059 4.120 -0.000 0.000 0.253 111 V C 1.207 177.191 176.094 -0.184 0.000 1.072 111 V CA 1.424 63.537 62.300 -0.311 0.000 1.084 111 V CB -0.612 30.917 31.823 -0.490 0.000 0.676 111 V HN 0.772 nan 8.190 nan 0.000 0.469 112 W N -0.859 120.401 121.300 -0.067 0.000 3.132 112 W HA 0.366 5.026 4.660 -0.000 0.000 0.364 112 W C 2.286 178.768 176.519 -0.061 0.000 1.129 112 W CA 0.010 57.321 57.345 -0.057 0.000 1.815 112 W CB -0.758 28.659 29.460 -0.072 0.000 1.099 112 W HN 0.233 nan 8.180 nan 0.000 0.605 113 S N 1.406 117.171 115.700 0.108 0.000 2.374 113 S HA -0.290 4.180 4.470 -0.000 0.000 0.227 113 S C 1.658 176.293 174.600 0.059 0.000 1.037 113 S CA 2.321 60.553 58.200 0.054 0.000 1.024 113 S CB -0.459 62.747 63.200 0.009 0.000 0.861 113 S HN 0.598 nan 8.310 nan 0.000 0.456 114 N N 1.300 120.040 118.700 0.068 0.000 2.364 114 N HA -0.057 4.683 4.740 -0.000 0.000 0.183 114 N C 1.355 176.902 175.510 0.061 0.000 1.022 114 N CA 0.944 54.029 53.050 0.058 0.000 0.883 114 N CB -0.408 38.114 38.487 0.058 0.000 0.965 114 N HN 0.371 nan 8.380 nan 0.000 0.438 115 L N 0.003 121.274 121.223 0.079 0.000 2.529 115 L HA 0.272 4.612 4.340 -0.000 0.000 0.223 115 L C 0.439 177.327 176.870 0.030 0.000 1.113 115 L CA -0.218 54.651 54.840 0.048 0.000 0.861 115 L CB -0.165 41.911 42.059 0.029 0.000 1.012 115 L HN 0.176 nan 8.230 nan 0.000 0.461 116 I N 1.190 121.782 120.570 0.036 0.000 2.668 116 I HA 0.025 4.195 4.170 -0.000 0.000 0.285 116 I C 0.645 176.792 176.117 0.050 0.000 1.168 116 I CA 0.070 61.387 61.300 0.029 0.000 1.424 116 I CB 0.486 38.498 38.000 0.020 0.000 1.377 116 I HN 0.016 nan 8.210 nan 0.000 0.560 117 A N 5.323 128.191 122.820 0.081 0.000 2.325 117 A HA 0.408 4.728 4.320 -0.000 0.000 0.333 117 A C -0.628 177.024 177.584 0.114 0.000 1.155 117 A CA -0.591 51.499 52.037 0.089 0.000 0.814 117 A CB 1.048 20.099 19.000 0.086 0.000 1.206 117 A HN 0.681 nan 8.150 nan 0.000 0.482 118 D N 2.509 122.960 120.400 0.085 0.000 2.396 118 D HA 0.283 4.923 4.640 -0.000 0.000 0.225 118 D C 0.743 177.087 176.300 0.074 0.000 1.121 118 D CA -0.243 53.812 54.000 0.092 0.000 0.853 118 D CB 0.521 41.364 40.800 0.071 0.000 1.043 118 D HN 0.405 nan 8.370 nan 0.000 0.500 119 L N 3.125 124.398 121.223 0.083 0.000 2.362 119 L HA 0.081 4.421 4.340 -0.000 0.000 0.219 119 L C 1.621 178.528 176.870 0.061 0.000 1.134 119 L CA 0.661 55.525 54.840 0.040 0.000 0.807 119 L CB -0.458 41.602 42.059 0.002 0.000 0.927 119 L HN 0.752 nan 8.230 nan 0.000 0.447 120 G N 1.393 110.243 108.800 0.084 0.000 2.246 120 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.273 120 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.273 120 G C -0.054 174.857 174.900 0.019 0.000 1.055 120 G CA 0.080 45.209 45.100 0.050 0.000 0.851 120 G HN 0.346 nan 8.290 nan 0.000 0.500 121 I N -0.313 120.284 120.570 0.045 0.000 2.509 121 I HA 0.553 4.723 4.170 -0.000 0.000 0.293 121 I C 0.148 176.166 176.117 -0.165 0.000 1.020 121 I CA -0.800 60.423 61.300 -0.128 0.000 1.088 121 I CB 1.909 39.783 38.000 -0.211 0.000 1.267 121 I HN 0.130 nan 8.210 nan 0.000 0.430 122 E N 4.474 124.477 120.200 -0.329 0.000 2.359 122 E HA 0.666 5.016 4.350 -0.000 0.000 0.266 122 E C -1.659 174.654 176.600 -0.478 0.000 0.920 122 E CA -0.738 55.542 56.400 -0.200 0.000 0.788 122 E CB 2.771 32.471 29.700 -0.000 0.000 1.279 122 E HN 0.244 nan 8.360 nan 0.000 0.438 123 F N 0.992 120.958 119.950 0.027 0.000 2.576 123 F HA 0.565 5.092 4.527 -0.000 0.000 0.313 123 F C -0.639 175.247 175.800 0.144 0.000 1.078 123 F CA -0.951 57.039 58.000 -0.017 0.000 0.921 123 F CB 1.292 40.187 39.000 -0.175 0.000 1.232 123 F HN 0.371 nan 8.300 nan 0.000 0.459 124 F N -0.121 119.885 119.950 0.094 0.000 2.619 124 F HA 0.720 5.247 4.527 -0.000 0.000 0.308 124 F C -1.689 174.135 175.800 0.039 0.000 1.097 124 F CA -1.511 56.520 58.000 0.052 0.000 0.953 124 F CB 0.959 39.977 39.000 0.029 0.000 1.287 124 F HN 0.256 nan 8.300 nan 0.000 0.446 125 L N 3.551 124.822 121.223 0.081 0.000 2.513 125 L HA 0.383 4.723 4.340 -0.000 0.000 0.272 125 L C 0.930 177.828 176.870 0.047 0.000 1.187 125 L CA -0.364 54.459 54.840 -0.028 0.000 0.895 125 L CB 0.562 42.623 42.059 0.003 0.000 1.147 125 L HN 0.966 nan 8.230 nan 0.000 0.483 126 A N 2.575 125.363 122.820 -0.053 0.000 2.565 126 A HA 0.148 4.468 4.320 -0.000 0.000 0.237 126 A C 1.213 178.961 177.584 0.273 0.000 1.053 126 A CA 0.478 52.600 52.037 0.142 0.000 0.755 126 A CB 0.107 19.341 19.000 0.390 0.000 0.980 126 A HN 0.908 nan 8.150 nan 0.000 0.506 127 T N -0.604 114.168 114.554 0.364 0.000 3.014 127 T HA 0.236 4.586 4.350 -0.000 0.000 0.250 127 T C 0.532 175.362 174.700 0.216 0.000 1.060 127 T CA 0.513 62.768 62.100 0.258 0.000 1.040 127 T CB -0.029 68.969 68.868 0.218 0.000 0.971 127 T HN 0.591 nan 8.240 nan 0.000 0.497 128 K N 2.569 123.126 120.400 0.261 0.000 2.324 128 K HA 0.411 4.731 4.320 -0.000 0.000 0.253 128 K C -0.955 175.795 176.600 0.249 0.000 0.932 128 K CA -0.869 55.536 56.287 0.197 0.000 0.799 128 K CB 1.786 34.374 32.500 0.146 0.000 1.154 128 K HN 0.316 nan 8.250 nan 0.000 0.425 129 D N 2.130 122.569 120.400 0.066 0.000 2.414 129 D HA 0.081 4.721 4.640 -0.000 0.000 0.251 129 D C -1.839 174.316 176.300 -0.240 0.000 1.252 129 D CA -1.683 52.160 54.000 -0.263 0.000 0.999 129 D CB 0.184 40.758 40.800 -0.376 0.000 1.093 129 D HN 0.100 nan 8.370 nan 0.000 0.515 130 P HA -0.010 nan 4.420 nan 0.000 0.225 130 P C -0.085 177.137 177.300 -0.129 0.000 1.148 130 P CA 1.156 64.106 63.100 -0.251 0.000 0.779 130 P CB -0.011 31.398 31.700 -0.484 0.000 0.780 131 N N -1.886 116.717 118.700 -0.162 0.000 2.214 131 N HA 0.272 5.012 4.740 -0.000 0.000 0.214 131 N C 0.824 176.302 175.510 -0.053 0.000 1.132 131 N CA 0.436 53.430 53.050 -0.093 0.000 0.856 131 N CB 0.258 38.683 38.487 -0.103 0.000 1.020 131 N HN -0.021 nan 8.380 nan 0.000 0.509 132 G N 0.360 109.139 108.800 -0.034 0.000 2.141 132 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.242 132 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.242 132 G C -0.491 174.412 174.900 0.004 0.000 0.982 132 G CA -0.490 44.610 45.100 -0.000 0.000 0.662 132 G HN 0.288 nan 8.290 nan 0.000 0.527 133 N N 0.467 119.161 118.700 -0.010 0.000 2.492 133 N HA 0.351 5.091 4.740 -0.000 0.000 0.289 133 N C 0.372 175.900 175.510 0.030 0.000 1.133 133 N CA -0.453 52.598 53.050 0.002 0.000 0.961 133 N CB 0.635 39.111 38.487 -0.018 0.000 1.186 133 N HN 0.439 nan 8.380 nan 0.000 0.493 134 Q N 0.285 120.108 119.800 0.039 0.000 2.315 134 Q HA 0.091 4.431 4.340 -0.000 0.000 0.289 134 Q C -0.038 176.008 176.000 0.077 0.000 1.044 134 Q CA 0.855 56.694 55.803 0.061 0.000 0.920 134 Q CB 0.550 29.317 28.738 0.048 0.000 1.214 134 Q HN 0.450 nan 8.270 nan 0.000 0.392 135 T N -0.701 113.921 114.554 0.113 0.000 2.883 135 T HA 0.255 4.605 4.350 -0.000 0.000 0.301 135 T C 0.819 175.592 174.700 0.122 0.000 1.158 135 T CA -0.227 61.958 62.100 0.142 0.000 1.007 135 T CB 1.467 70.484 68.868 0.250 0.000 1.186 135 T HN 0.702 nan 8.240 nan 0.000 0.499 136 T N -0.310 114.300 114.554 0.093 0.000 3.055 136 T HA 0.290 4.639 4.350 -0.000 0.000 0.265 136 T C 1.710 176.425 174.700 0.026 0.000 1.111 136 T CA 1.111 63.243 62.100 0.054 0.000 1.118 136 T CB -0.484 68.398 68.868 0.024 0.000 0.909 136 T HN 1.745 nan 8.240 nan 0.000 0.501 137 G N 1.244 110.061 108.800 0.028 0.000 2.148 137 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.254 137 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.254 137 G C -0.047 174.663 174.900 -0.316 0.000 0.981 137 G CA 0.268 45.291 45.100 -0.128 0.000 0.670 137 G HN 0.674 nan 8.290 nan 0.000 0.528 138 I N 1.355 121.793 120.570 -0.219 0.000 2.466 138 I HA 0.486 4.656 4.170 -0.000 0.000 0.289 138 I C 0.418 176.431 176.117 -0.173 0.000 1.026 138 I CA -0.440 60.713 61.300 -0.245 0.000 1.078 138 I CB 2.281 40.201 38.000 -0.134 0.000 1.249 138 I HN 0.217 nan 8.210 nan 0.000 0.429 139 T N 3.047 117.471 114.554 -0.216 0.000 2.895 139 T HA 0.679 5.029 4.350 -0.000 0.000 0.283 139 T C -0.294 174.415 174.700 0.015 0.000 1.014 139 T CA -0.897 61.181 62.100 -0.036 0.000 1.037 139 T CB 1.559 70.464 68.868 0.062 0.000 1.006 139 T HN 0.559 nan 8.240 nan 0.000 0.468 140 R N 1.597 122.156 120.500 0.098 0.000 2.483 140 R HA 0.557 4.897 4.340 -0.000 0.000 0.303 140 R C -1.104 175.353 176.300 0.262 0.000 0.987 140 R CA -0.726 55.497 56.100 0.205 0.000 0.881 140 R CB 2.246 32.663 30.300 0.195 0.000 1.177 140 R HN 0.714 nan 8.270 nan 0.000 0.451 141 T N 2.498 117.189 114.554 0.228 0.000 2.847 141 T HA 0.174 4.524 4.350 -0.000 0.000 0.291 141 T C -0.560 173.936 174.700 -0.340 0.000 0.998 141 T CA -0.576 61.536 62.100 0.020 0.000 0.967 141 T CB 1.700 70.576 68.868 0.014 0.000 0.954 141 T HN 0.418 nan 8.240 nan 0.000 0.441 142 Q N 1.933 121.359 119.800 -0.622 0.000 2.352 142 Q HA 0.447 4.787 4.340 -0.000 0.000 0.260 142 Q C -0.333 175.339 176.000 -0.547 0.000 0.976 142 Q CA 0.115 55.209 55.803 -1.182 0.000 0.881 142 Q CB 0.735 28.804 28.738 -1.116 0.000 1.235 142 Q HN 0.648 nan 8.270 nan 0.000 0.419 143 T N 0.406 114.682 114.554 -0.462 0.000 2.903 143 T HA 0.286 4.636 4.350 -0.000 0.000 0.299 143 T C 0.442 175.049 174.700 -0.155 0.000 1.093 143 T CA -0.160 61.831 62.100 -0.183 0.000 1.002 143 T CB 1.328 70.206 68.868 0.017 0.000 1.127 143 T HN 0.678 nan 8.240 nan 0.000 0.488 144 S N 1.569 117.205 115.700 -0.107 0.000 2.548 144 S HA 0.198 4.668 4.470 -0.000 0.000 0.215 144 S C 0.647 175.188 174.600 -0.098 0.000 0.976 144 S CA -0.218 57.929 58.200 -0.088 0.000 0.908 144 S CB -0.158 62.996 63.200 -0.077 0.000 0.781 144 S HN 0.504 nan 8.310 nan 0.000 0.519 145 V N 3.576 123.409 119.914 -0.134 0.000 2.637 145 V HA 0.196 4.316 4.120 -0.000 0.000 0.296 145 V C 1.813 177.768 176.094 -0.231 0.000 1.046 145 V CA 0.683 62.806 62.300 -0.297 0.000 1.066 145 V CB 0.958 32.420 31.823 -0.602 0.000 0.968 145 V HN 0.700 nan 8.190 nan 0.000 0.483 146 T N 1.072 115.507 114.554 -0.198 0.000 3.037 146 T HA 0.244 4.594 4.350 -0.000 0.000 0.252 146 T C 0.067 174.846 174.700 0.132 0.000 1.073 146 T CA 0.177 62.291 62.100 0.023 0.000 1.091 146 T CB -0.005 68.933 68.868 0.117 0.000 0.935 146 T HN 0.590 nan 8.240 nan 0.000 0.488 147 F N -0.411 119.381 119.950 -0.262 0.000 2.668 147 F HA 0.790 5.317 4.527 -0.000 0.000 0.309 147 F C -1.894 173.644 175.800 -0.437 0.000 1.117 147 F CA -2.336 55.554 58.000 -0.183 0.000 0.951 147 F CB 0.932 39.895 39.000 -0.061 0.000 1.323 147 F HN -0.137 nan 8.300 nan 0.000 0.451 148 F N 0.306 120.308 119.950 0.087 0.000 2.618 148 F HA 0.834 5.361 4.527 -0.000 0.000 0.332 148 F C 0.393 176.262 175.800 0.115 0.000 1.061 148 F CA -0.390 57.602 58.000 -0.014 0.000 0.974 148 F CB 2.476 41.489 39.000 0.022 0.000 1.310 148 F HN 0.845 nan 8.300 nan 0.000 0.491 149 T N -4.136 110.562 114.554 0.239 0.000 2.804 149 T HA 0.281 4.631 4.350 -0.000 0.000 0.290 149 T C 0.671 175.322 174.700 -0.082 0.000 1.099 149 T CA -0.049 62.121 62.100 0.117 0.000 1.011 149 T CB 1.070 69.993 68.868 0.092 0.000 1.291 149 T HN 0.686 nan 8.240 nan 0.000 0.523 150 T N -0.982 113.383 114.554 -0.316 0.000 3.077 150 T HA -0.008 4.342 4.350 -0.000 0.000 0.269 150 T C 1.660 176.149 174.700 -0.352 0.000 1.146 150 T CA 1.009 62.651 62.100 -0.763 0.000 1.091 150 T CB -0.779 67.748 68.868 -0.569 0.000 0.892 150 T HN 0.476 nan 8.240 nan 0.000 0.533 151 S N 1.460 117.089 115.700 -0.119 0.000 2.607 151 S HA 0.051 4.521 4.470 -0.000 0.000 0.224 151 S C 0.340 174.975 174.600 0.060 0.000 0.969 151 S CA 0.220 58.410 58.200 -0.017 0.000 0.927 151 S CB -0.314 62.885 63.200 -0.003 0.000 0.772 151 S HN 0.561 nan 8.310 nan 0.000 0.533 152 D N 0.221 120.676 120.400 0.091 0.000 3.051 152 D HA -0.126 4.514 4.640 -0.000 0.000 0.218 152 D C 0.533 176.917 176.300 0.139 0.000 1.129 152 D CA 0.682 54.756 54.000 0.124 0.000 0.868 152 D CB -1.416 39.477 40.800 0.155 0.000 1.100 152 D HN 0.408 nan 8.370 nan 0.000 0.429 153 E N 0.156 120.460 120.200 0.173 0.000 2.204 153 E HA -0.074 4.276 4.350 -0.000 0.000 0.195 153 E C 2.038 178.764 176.600 0.209 0.000 0.990 153 E CA 0.820 57.364 56.400 0.241 0.000 0.821 153 E CB 0.080 29.913 29.700 0.222 0.000 0.750 153 E HN 0.330 nan 8.360 nan 0.000 0.477 154 V N 0.731 120.610 119.914 -0.058 0.000 2.913 154 V HA -0.177 3.943 4.120 -0.000 0.000 0.260 154 V C 1.119 176.767 176.094 -0.742 0.000 1.098 154 V CA 1.482 63.396 62.300 -0.644 0.000 1.121 154 V CB -0.169 31.058 31.823 -0.994 0.000 0.714 154 V HN 0.195 nan 8.190 nan 0.000 0.487 155 K N -0.913 119.034 120.400 -0.756 0.000 2.374 155 K HA 0.228 4.548 4.320 -0.000 0.000 0.196 155 K C -0.603 175.510 176.600 -0.812 0.000 1.023 155 K CA 0.031 55.661 56.287 -1.094 0.000 1.103 155 K CB 0.361 32.034 32.500 -1.377 0.000 0.848 155 K HN 0.388 nan 8.250 nan 0.000 0.528 156 F N -0.659 119.214 119.950 -0.129 0.000 2.547 156 F HA 0.301 4.828 4.527 -0.000 0.000 0.316 156 F C 1.027 176.821 175.800 -0.009 0.000 1.121 156 F CA -1.007 56.973 58.000 -0.034 0.000 0.911 156 F CB 1.589 40.572 39.000 -0.027 0.000 1.179 156 F HN -0.186 nan 8.300 nan 0.000 0.443 157 A N 1.257 124.182 122.820 0.175 0.000 1.940 157 A HA -0.198 4.122 4.320 -0.000 0.000 0.219 157 A C 2.253 179.898 177.584 0.103 0.000 1.176 157 A CA 2.355 54.457 52.037 0.108 0.000 0.631 157 A CB -0.932 18.119 19.000 0.084 0.000 0.814 157 A HN 0.798 nan 8.150 nan 0.000 0.446 158 S N 0.077 115.851 115.700 0.123 0.000 2.447 158 S HA -0.078 4.392 4.470 -0.000 0.000 0.233 158 S C 1.508 176.132 174.600 0.040 0.000 1.006 158 S CA 1.368 59.602 58.200 0.058 0.000 0.957 158 S CB -0.601 62.613 63.200 0.023 0.000 0.773 158 S HN 0.883 nan 8.310 nan 0.000 0.507 159 S N -0.249 115.503 115.700 0.086 0.000 2.583 159 S HA 0.591 5.061 4.470 -0.000 0.000 0.239 159 S C 1.209 175.875 174.600 0.110 0.000 0.966 159 S CA -0.022 58.218 58.200 0.068 0.000 0.973 159 S CB -0.133 63.116 63.200 0.083 0.000 0.794 159 S HN 1.383 nan 8.310 nan 0.000 0.463 160 G N -0.109 108.754 108.800 0.105 0.000 2.136 160 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.242 160 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.242 160 G C 0.436 175.471 174.900 0.225 0.000 0.989 160 G CA -0.090 45.082 45.100 0.121 0.000 0.682 160 G HN 1.024 nan 8.290 nan 0.000 0.522 161 G N -0.792 108.106 108.800 0.163 0.000 3.099 161 G HA2 0.698 4.658 3.960 -0.000 0.000 0.151 161 G HA3 0.698 4.658 3.960 -0.000 0.000 0.151 161 G C -0.442 174.470 174.900 0.021 0.000 1.265 161 G CA 0.492 45.606 45.100 0.025 0.000 0.981 161 G HN 0.707 nan 8.290 nan 0.000 0.601 162 E N -0.178 120.031 120.200 0.015 0.000 2.290 162 E HA 0.372 4.722 4.350 -0.000 0.000 0.274 162 E C -1.559 175.042 176.600 0.003 0.000 0.889 162 E CA -0.654 55.752 56.400 0.010 0.000 0.760 162 E CB 1.493 31.168 29.700 -0.042 0.000 1.206 162 E HN 0.224 nan 8.360 nan 0.000 0.419 163 D N 2.000 122.386 120.400 -0.023 0.000 2.423 163 D HA 0.306 4.946 4.640 -0.000 0.000 0.238 163 D C -0.222 176.067 176.300 -0.018 0.000 1.142 163 D CA 0.250 54.244 54.000 -0.010 0.000 0.884 163 D CB 0.932 41.766 40.800 0.057 0.000 1.199 163 D HN 0.542 nan 8.370 nan 0.000 0.438 164 A N 1.997 124.890 122.820 0.122 0.000 2.462 164 A HA 0.193 4.513 4.320 -0.000 0.000 0.243 164 A C -0.319 177.439 177.584 0.290 0.000 1.076 164 A CA -0.274 51.885 52.037 0.203 0.000 0.773 164 A CB 0.089 19.280 19.000 0.319 0.000 1.010 164 A HN 0.416 nan 8.150 nan 0.000 0.493 165 W N 0.930 122.205 121.300 -0.041 0.000 2.129 165 W HA 0.444 5.104 4.660 -0.000 0.000 0.349 165 W C -2.222 174.332 176.519 0.058 0.000 1.279 165 W CA -2.138 55.150 57.345 -0.096 0.000 1.306 165 W CB -0.652 28.563 29.460 -0.408 0.000 1.140 165 W HN 0.392 nan 8.180 nan 0.000 0.613 166 P HA 0.026 nan 4.420 nan 0.000 0.261 166 P C 0.291 177.806 177.300 0.357 0.000 1.203 166 P CA 0.645 63.915 63.100 0.283 0.000 0.767 166 P CB 0.367 32.197 31.700 0.216 0.000 0.785 167 A N 4.240 127.237 122.820 0.295 0.000 2.168 167 A HA -0.141 4.179 4.320 -0.000 0.000 0.215 167 A C 1.619 179.397 177.584 0.323 0.000 1.152 167 A CA 1.255 53.514 52.037 0.371 0.000 0.716 167 A CB -0.697 18.512 19.000 0.348 0.000 0.794 167 A HN 0.559 nan 8.150 nan 0.000 0.465 168 D N -0.754 119.707 120.400 0.102 0.000 2.347 168 D HA -0.090 4.550 4.640 -0.000 0.000 0.215 168 D C 1.586 177.505 176.300 -0.635 0.000 0.976 168 D CA 0.708 54.616 54.000 -0.153 0.000 0.884 168 D CB -0.224 40.514 40.800 -0.104 0.000 0.915 168 D HN 0.515 nan 8.370 nan 0.000 0.526 169 R N -1.786 118.474 120.500 -0.400 0.000 2.435 169 R HA 0.193 4.533 4.340 -0.000 0.000 0.221 169 R C -0.255 175.738 176.300 -0.512 0.000 0.885 169 R CA -0.040 55.682 56.100 -0.630 0.000 1.018 169 R CB 0.808 30.816 30.300 -0.486 0.000 1.259 169 R HN 0.110 nan 8.270 nan 0.000 0.597 170 Y N 0.149 120.580 120.300 0.219 0.000 2.512 170 Y HA 0.339 4.889 4.550 -0.000 0.000 0.348 170 Y C -0.645 175.447 175.900 0.319 0.000 0.990 170 Y CA -1.426 56.841 58.100 0.278 0.000 1.033 170 Y CB 1.631 40.194 38.460 0.173 0.000 1.259 170 Y HN -0.192 nan 8.280 nan 0.000 0.461 171 L N 4.332 125.633 121.223 0.130 0.000 2.283 171 L HA 0.377 4.717 4.340 -0.000 0.000 0.287 171 L C -0.582 176.065 176.870 -0.372 0.000 1.073 171 L CA -0.312 54.315 54.840 -0.356 0.000 0.822 171 L CB -0.119 41.461 42.059 -0.797 0.000 1.186 171 L HN 0.537 nan 8.230 nan 0.000 0.436 172 N N 6.939 125.422 118.700 -0.362 0.000 2.430 172 N HA 0.287 5.027 4.740 -0.000 0.000 0.265 172 N C -0.806 174.292 175.510 -0.686 0.000 1.100 172 N CA 0.063 52.723 53.050 -0.650 0.000 0.961 172 N CB 1.259 39.303 38.487 -0.738 0.000 1.075 172 N HN 0.571 nan 8.380 nan 0.000 0.478 173 I N 2.369 122.486 120.570 -0.755 0.000 2.382 173 I HA 0.302 4.472 4.170 -0.000 0.000 0.285 173 I C -0.164 175.634 176.117 -0.532 0.000 1.007 173 I CA -0.747 60.256 61.300 -0.495 0.000 1.142 173 I CB 1.373 39.157 38.000 -0.359 0.000 1.289 173 I HN 0.274 nan 8.210 nan 0.000 0.453 174 W N 5.832 126.967 121.300 -0.275 0.000 2.365 174 W HA 0.522 5.181 4.660 -0.000 0.000 0.316 174 W C -0.631 175.667 176.519 -0.369 0.000 1.164 174 W CA -0.617 56.566 57.345 -0.271 0.000 1.204 174 W CB 1.960 31.259 29.460 -0.268 0.000 1.213 174 W HN 0.102 nan 8.180 nan 0.000 0.539 175 V N 3.909 123.713 119.914 -0.184 0.000 2.487 175 V HA 0.364 4.484 4.120 -0.000 0.000 0.298 175 V C 0.178 176.204 176.094 -0.113 0.000 1.028 175 V CA -0.603 61.522 62.300 -0.292 0.000 0.860 175 V CB 1.124 32.604 31.823 -0.571 0.000 0.991 175 V HN 0.716 nan 8.190 nan 0.000 0.427 176 C N 2.040 121.313 119.300 -0.045 0.000 3.213 176 C HA 0.662 5.122 4.460 -0.000 0.000 0.319 176 C C 1.300 176.410 174.990 0.200 0.000 1.386 176 C CA -0.534 58.531 59.018 0.079 0.000 1.494 176 C CB 1.531 29.262 27.740 -0.015 0.000 1.905 176 C HN 0.902 nan 8.230 nan 0.000 0.456 177 H N -0.216 118.970 119.070 0.193 0.000 2.384 177 H HA 0.385 4.941 4.556 -0.000 0.000 0.300 177 H C 0.242 175.671 175.328 0.168 0.000 1.057 177 H CA 1.703 57.851 56.048 0.166 0.000 1.370 177 H CB 0.208 30.074 29.762 0.173 0.000 1.417 177 H HN 0.553 nan 8.280 nan 0.000 0.527 178 V N 1.633 121.652 119.914 0.174 0.000 2.638 178 V HA 0.317 4.437 4.120 -0.000 0.000 0.306 178 V C -0.814 175.432 176.094 0.254 0.000 1.052 178 V CA -0.792 61.574 62.300 0.111 0.000 0.885 178 V CB 2.244 34.145 31.823 0.129 0.000 0.999 178 V HN 0.126 nan 8.190 nan 0.000 0.424 179 L N 4.667 125.996 121.223 0.176 0.000 2.385 179 L HA 0.646 4.986 4.340 -0.000 0.000 0.273 179 L C -0.439 176.519 176.870 0.147 0.000 0.990 179 L CA -0.586 54.387 54.840 0.222 0.000 0.821 179 L CB 2.295 44.478 42.059 0.206 0.000 1.279 179 L HN 0.568 nan 8.230 nan 0.000 0.412 180 K N 1.351 121.857 120.400 0.177 0.000 2.318 180 K HA 0.516 4.836 4.320 -0.000 0.000 0.249 180 K C -0.364 176.273 176.600 0.060 0.000 0.942 180 K CA -0.651 55.690 56.287 0.090 0.000 0.808 180 K CB 2.460 35.002 32.500 0.070 0.000 1.189 180 K HN 0.665 nan 8.250 nan 0.000 0.428 181 S N 0.582 116.297 115.700 0.027 0.000 2.641 181 S HA 0.104 4.574 4.470 -0.000 0.000 0.261 181 S C 0.929 175.540 174.600 0.017 0.000 1.257 181 S CA -0.442 57.764 58.200 0.009 0.000 0.983 181 S CB 0.715 63.934 63.200 0.031 0.000 0.990 181 S HN 0.527 nan 8.310 nan 0.000 0.572 182 E N 0.653 120.859 120.200 0.011 0.000 2.204 182 E HA -0.097 4.253 4.350 -0.000 0.000 0.195 182 E C 1.645 178.262 176.600 0.029 0.000 0.990 182 E CA 1.177 57.590 56.400 0.021 0.000 0.821 182 E CB -0.603 29.108 29.700 0.019 0.000 0.750 182 E HN 0.806 nan 8.360 nan 0.000 0.477 183 I N -3.780 116.807 120.570 0.029 0.000 3.684 183 I HA 0.314 4.484 4.170 -0.000 0.000 0.304 183 I C 1.182 177.302 176.117 0.006 0.000 1.278 183 I CA 0.657 61.971 61.300 0.023 0.000 1.272 183 I CB -0.050 37.969 38.000 0.031 0.000 1.029 183 I HN 0.050 nan 8.210 nan 0.000 0.458 184 G N 1.194 109.995 108.800 0.002 0.000 2.157 184 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.248 184 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.248 184 G C 0.015 174.887 174.900 -0.046 0.000 0.979 184 G CA -0.053 45.028 45.100 -0.032 0.000 0.650 184 G HN 0.618 nan 8.290 nan 0.000 0.529 185 Q N 0.664 120.451 119.800 -0.022 0.000 2.337 185 Q HA 0.416 4.756 4.340 -0.000 0.000 0.270 185 Q C -0.227 175.752 176.000 -0.035 0.000 1.002 185 Q CA -0.127 55.658 55.803 -0.029 0.000 0.888 185 Q CB 0.652 29.384 28.738 -0.010 0.000 1.222 185 Q HN 0.387 nan 8.270 nan 0.000 0.400 186 D N 1.986 122.353 120.400 -0.054 0.000 2.425 186 D HA 0.218 4.858 4.640 -0.000 0.000 0.247 186 D C -0.451 175.821 176.300 -0.047 0.000 1.147 186 D CA 0.275 54.244 54.000 -0.051 0.000 0.879 186 D CB 0.442 41.203 40.800 -0.065 0.000 1.179 186 D HN 0.400 nan 8.370 nan 0.000 0.456 187 I N -0.944 119.610 120.570 -0.026 0.000 3.042 187 I HA 0.358 4.528 4.170 -0.000 0.000 0.310 187 I C -0.015 176.073 176.117 -0.047 0.000 1.117 187 I CA -0.988 60.290 61.300 -0.037 0.000 1.003 187 I CB 1.801 39.819 38.000 0.030 0.000 1.228 187 I HN 0.240 nan 8.210 nan 0.000 0.443 188 L N 1.749 122.910 121.223 -0.104 0.000 2.463 188 L HA 0.547 4.887 4.340 -0.000 0.000 0.219 188 L C 0.923 177.790 176.870 -0.006 0.000 1.088 188 L CA 0.519 55.282 54.840 -0.128 0.000 0.849 188 L CB 0.132 41.991 42.059 -0.333 0.000 1.012 188 L HN 0.948 nan 8.230 nan 0.000 0.468 189 G N -0.886 107.961 108.800 0.078 0.000 2.368 189 G HA2 0.432 4.392 3.960 -0.000 0.000 0.293 189 G HA3 0.432 4.392 3.960 -0.000 0.000 0.293 189 G C -2.212 172.872 174.900 0.306 0.000 1.467 189 G CA -0.385 44.805 45.100 0.150 0.000 0.804 189 G HN -0.026 nan 8.290 nan 0.000 0.535 190 Y N -1.795 118.579 120.300 0.123 0.000 2.624 190 Y HA 0.868 5.418 4.550 -0.000 0.000 0.334 190 Y C -0.400 175.569 175.900 0.116 0.000 1.155 190 Y CA -0.995 57.190 58.100 0.141 0.000 1.046 190 Y CB 1.061 39.588 38.460 0.111 0.000 1.316 190 Y HN 1.433 nan 8.280 nan 0.000 0.457 191 A N 2.057 124.968 122.820 0.150 0.000 2.386 191 A HA 0.725 5.045 4.320 -0.000 0.000 0.308 191 A C -1.528 176.092 177.584 0.059 0.000 1.128 191 A CA -0.993 51.049 52.037 0.007 0.000 0.789 191 A CB 2.085 21.062 19.000 -0.038 0.000 1.325 191 A HN 0.851 nan 8.150 nan 0.000 0.437 192 Q N 0.637 120.486 119.800 0.080 0.000 2.331 192 Q HA 0.579 4.919 4.340 -0.000 0.000 0.267 192 Q C -1.554 174.477 176.000 0.052 0.000 1.006 192 Q CA -0.467 55.421 55.803 0.142 0.000 0.818 192 Q CB 0.778 29.644 28.738 0.213 0.000 1.276 192 Q HN 0.583 nan 8.270 nan 0.000 0.450 193 F N 3.769 123.747 119.950 0.046 0.000 2.485 193 F HA 0.256 4.783 4.527 -0.000 0.000 0.327 193 F C -1.548 174.220 175.800 -0.053 0.000 1.203 193 F CA -1.326 56.653 58.000 -0.034 0.000 1.295 193 F CB -0.012 38.951 39.000 -0.061 0.000 1.191 193 F HN 0.524 nan 8.300 nan 0.000 0.588 194 P HA 0.175 nan 4.420 nan 0.000 0.268 194 P C 0.484 177.813 177.300 0.049 0.000 1.208 194 P CA 0.866 63.939 63.100 -0.046 0.000 0.777 194 P CB 0.522 32.166 31.700 -0.094 0.000 0.875 195 G N 0.102 108.921 108.800 0.032 0.000 2.194 195 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.236 195 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.236 195 G C 0.581 175.525 174.900 0.073 0.000 0.987 195 G CA -0.138 44.992 45.100 0.050 0.000 0.635 195 G HN 0.899 nan 8.290 nan 0.000 0.520 196 G N 0.375 109.234 108.800 0.098 0.000 2.588 196 G HA2 0.672 4.632 3.960 -0.000 0.000 0.281 196 G HA3 0.672 4.632 3.960 -0.000 0.000 0.281 196 G C -1.647 173.324 174.900 0.119 0.000 1.236 196 G CA -0.355 44.815 45.100 0.117 0.000 0.969 196 G HN 0.309 nan 8.290 nan 0.000 0.504 197 P HA 0.227 nan 4.420 nan 0.000 0.271 197 P C 0.668 178.059 177.300 0.152 0.000 1.216 197 P CA 0.171 63.349 63.100 0.130 0.000 0.776 197 P CB 1.417 33.199 31.700 0.135 0.000 0.881 198 A N 3.189 126.098 122.820 0.149 0.000 1.978 198 A HA -0.230 4.090 4.320 -0.000 0.000 0.220 198 A C 1.919 179.612 177.584 0.182 0.000 1.170 198 A CA 1.714 53.856 52.037 0.175 0.000 0.636 198 A CB -1.027 18.065 19.000 0.154 0.000 0.810 198 A HN 0.566 nan 8.150 nan 0.000 0.448 199 E N -0.477 119.816 120.200 0.154 0.000 2.209 199 E HA -0.116 4.234 4.350 -0.000 0.000 0.196 199 E C 1.636 178.236 176.600 0.001 0.000 0.993 199 E CA 1.729 58.193 56.400 0.106 0.000 0.819 199 E CB -0.235 29.584 29.700 0.198 0.000 0.745 199 E HN 0.806 nan 8.360 nan 0.000 0.477 200 T N -2.790 111.811 114.554 0.078 0.000 3.200 200 T HA 0.161 4.511 4.350 -0.000 0.000 0.284 200 T C -0.099 174.700 174.700 0.165 0.000 1.009 200 T CA -0.465 61.637 62.100 0.003 0.000 0.907 200 T CB -0.084 68.804 68.868 0.033 0.000 1.120 200 T HN -0.093 nan 8.240 nan 0.000 0.534 201 D N 0.710 121.277 120.400 0.279 0.000 2.390 201 D HA 0.525 5.165 4.640 -0.000 0.000 0.249 201 D C 0.853 177.437 176.300 0.474 0.000 1.144 201 D CA 1.470 55.691 54.000 0.370 0.000 0.880 201 D CB 0.103 41.132 40.800 0.382 0.000 1.182 201 D HN 0.575 nan 8.370 nan 0.000 0.451 202 G N 0.871 109.947 108.800 0.460 0.000 2.278 202 G HA2 0.269 4.229 3.960 -0.000 0.000 0.265 202 G HA3 0.269 4.229 3.960 -0.000 0.000 0.265 202 G C -1.055 173.912 174.900 0.112 0.000 1.329 202 G CA -0.369 44.853 45.100 0.204 0.000 1.017 202 G HN 1.165 nan 8.290 nan 0.000 0.472 203 V N -2.827 117.078 119.914 -0.015 0.000 2.962 203 V HA 0.936 5.055 4.120 -0.000 0.000 0.313 203 V C -0.377 175.681 176.094 -0.060 0.000 1.099 203 V CA -1.010 61.233 62.300 -0.096 0.000 0.971 203 V CB 1.670 33.412 31.823 -0.135 0.000 1.028 203 V HN 1.434 nan 8.190 nan 0.000 0.430 204 V N 4.467 124.229 119.914 -0.253 0.000 2.588 204 V HA 0.664 4.784 4.120 -0.000 0.000 0.304 204 V C -0.672 175.358 176.094 -0.107 0.000 1.042 204 V CA -0.367 61.809 62.300 -0.208 0.000 0.877 204 V CB 1.603 33.148 31.823 -0.465 0.000 0.996 204 V HN 0.803 nan 8.190 nan 0.000 0.425 205 I N 4.669 125.200 120.570 -0.064 0.000 2.582 205 I HA 0.441 4.611 4.170 -0.000 0.000 0.292 205 I C 0.022 176.130 176.117 -0.016 0.000 1.066 205 I CA -0.796 60.510 61.300 0.011 0.000 1.053 205 I CB 2.059 40.148 38.000 0.148 0.000 1.241 205 I HN 0.522 nan 8.210 nan 0.000 0.421 206 V N 2.217 122.153 119.914 0.037 0.000 2.811 206 V HA 0.192 4.312 4.120 -0.000 0.000 0.302 206 V C 1.364 177.504 176.094 0.076 0.000 1.063 206 V CA -0.137 62.188 62.300 0.042 0.000 1.088 206 V CB 0.855 32.692 31.823 0.023 0.000 0.982 206 V HN 0.932 nan 8.190 nan 0.000 0.485 207 D N 3.470 123.928 120.400 0.096 0.000 2.178 207 D HA -0.184 4.456 4.640 -0.000 0.000 0.201 207 D C 1.641 178.053 176.300 0.187 0.000 0.980 207 D CA 1.646 55.728 54.000 0.137 0.000 0.842 207 D CB 0.141 41.033 40.800 0.153 0.000 0.948 207 D HN 0.808 nan 8.370 nan 0.000 0.472 208 A N 0.472 123.387 122.820 0.159 0.000 2.209 208 A HA 0.344 4.664 4.320 -0.000 0.000 0.212 208 A C 1.978 179.659 177.584 0.162 0.000 1.158 208 A CA 0.959 53.086 52.037 0.150 0.000 0.742 208 A CB -0.172 18.902 19.000 0.123 0.000 0.790 208 A HN 0.395 nan 8.150 nan 0.000 0.472 209 A N -1.690 121.230 122.820 0.166 0.000 2.606 209 A HA 0.579 4.899 4.320 -0.000 0.000 0.290 209 A C -0.298 177.410 177.584 0.208 0.000 1.174 209 A CA -0.310 51.830 52.037 0.171 0.000 0.958 209 A CB -0.092 18.949 19.000 0.070 0.000 1.194 209 A HN 0.351 nan 8.150 nan 0.000 0.526 210 F N 0.467 120.435 119.950 0.031 0.000 2.477 210 F HA 0.550 5.077 4.527 -0.000 0.000 0.335 210 F C 0.657 176.455 175.800 -0.002 0.000 1.130 210 F CA 0.565 58.564 58.000 -0.001 0.000 0.948 210 F CB 1.213 40.205 39.000 -0.014 0.000 1.154 210 F HN 0.639 nan 8.300 nan 0.000 0.439 211 G N 3.602 112.151 108.800 -0.418 0.000 2.741 211 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.222 211 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.222 211 G C 0.174 175.011 174.900 -0.105 0.000 1.364 211 G CA -0.141 44.785 45.100 -0.290 0.000 0.866 211 G HN 1.400 nan 8.290 nan 0.000 0.555 212 T N -3.668 110.841 114.554 -0.074 0.000 3.231 212 T HA 0.630 4.980 4.350 -0.000 0.000 0.292 212 T C 0.521 175.213 174.700 -0.013 0.000 1.001 212 T CA 1.302 63.381 62.100 -0.035 0.000 0.920 212 T CB 0.571 69.414 68.868 -0.042 0.000 1.140 212 T HN 1.811 nan 8.240 nan 0.000 0.525 213 T N -1.193 113.359 114.554 -0.003 0.000 2.648 213 T HA 0.604 4.954 4.350 -0.000 0.000 0.304 213 T C 0.757 175.470 174.700 0.022 0.000 1.312 213 T CA 0.876 62.979 62.100 0.006 0.000 1.023 213 T CB 1.043 69.909 68.868 -0.003 0.000 1.612 213 T HN 1.025 nan 8.240 nan 0.000 0.487 214 G N 1.056 109.868 108.800 0.019 0.000 2.565 214 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.295 214 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.295 214 G C 1.161 176.085 174.900 0.041 0.000 1.165 214 G CA 1.715 46.830 45.100 0.026 0.000 0.977 214 G HN 1.922 nan 8.290 nan 0.000 0.546 215 T N -0.211 114.381 114.554 0.062 0.000 3.129 215 T HA 0.595 4.945 4.350 -0.000 0.000 0.251 215 T C 1.246 176.004 174.700 0.098 0.000 1.117 215 T CA 1.430 63.579 62.100 0.082 0.000 1.034 215 T CB -0.121 68.810 68.868 0.104 0.000 0.968 215 T HN 2.001 nan 8.240 nan 0.000 0.526 216 A N 1.486 124.360 122.820 0.091 0.000 2.511 216 A HA 0.606 4.926 4.320 -0.000 0.000 0.242 216 A C -0.107 177.526 177.584 0.080 0.000 1.069 216 A CA -0.238 51.858 52.037 0.098 0.000 0.763 216 A CB -0.078 18.967 19.000 0.076 0.000 1.001 216 A HN 0.618 nan 8.150 nan 0.000 0.498 217 L N 4.103 125.385 121.223 0.098 0.000 2.381 217 L HA 0.461 4.801 4.340 -0.000 0.000 0.268 217 L C -2.193 174.706 176.870 0.049 0.000 0.997 217 L CA -2.269 52.614 54.840 0.071 0.000 0.818 217 L CB 2.675 44.783 42.059 0.081 0.000 1.310 217 L HN 0.510 nan 8.230 nan 0.000 0.416 218 P HA 0.121 nan 4.420 nan 0.000 0.269 218 P C -2.352 174.839 177.300 -0.183 0.000 1.215 218 P CA -1.044 61.998 63.100 -0.097 0.000 0.780 218 P CB 0.122 31.773 31.700 -0.082 0.000 0.898 219 P HA 0.248 nan 4.420 nan 0.000 0.254 219 P C -0.637 176.263 177.300 -0.667 0.000 1.494 219 P CA 0.084 62.842 63.100 -0.570 0.000 0.961 219 P CB -0.207 31.095 31.700 -0.663 0.000 1.493 220 F N 1.480 121.440 119.950 0.017 0.000 2.893 220 F HA 0.213 4.740 4.527 -0.000 0.000 0.340 220 F C 0.698 176.508 175.800 0.017 0.000 1.300 220 F CA -0.952 57.059 58.000 0.019 0.000 1.227 220 F CB 0.255 39.266 39.000 0.019 0.000 1.044 220 F HN -0.114 nan 8.300 nan 0.000 0.512 221 D N -1.439 119.017 120.400 0.094 0.000 2.538 221 D HA 0.079 4.719 4.640 -0.000 0.000 0.231 221 D C 0.809 177.124 176.300 0.026 0.000 1.229 221 D CA -0.018 54.016 54.000 0.057 0.000 0.828 221 D CB 0.235 41.052 40.800 0.029 0.000 1.035 221 D HN 0.054 nan 8.370 nan 0.000 0.495 222 K N 0.274 120.695 120.400 0.035 0.000 2.438 222 K HA 0.336 4.656 4.320 -0.000 0.000 0.205 222 K C 1.179 177.775 176.600 -0.008 0.000 1.033 222 K CA 0.166 56.461 56.287 0.013 0.000 1.089 222 K CB 1.005 33.521 32.500 0.026 0.000 0.857 222 K HN 0.262 nan 8.250 nan 0.000 0.522 223 G N 2.029 110.816 108.800 -0.022 0.000 2.148 223 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.254 223 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.254 223 G C 0.952 175.816 174.900 -0.061 0.000 0.981 223 G CA 0.440 45.483 45.100 -0.095 0.000 0.670 223 G HN 0.234 nan 8.290 nan 0.000 0.528 224 R N 0.102 120.615 120.500 0.023 0.000 2.236 224 R HA 0.204 4.544 4.340 -0.000 0.000 0.208 224 R C 2.678 179.022 176.300 0.074 0.000 1.036 224 R CA 1.517 57.643 56.100 0.043 0.000 1.001 224 R CB -0.729 29.654 30.300 0.139 0.000 0.896 224 R HN 0.431 nan 8.270 nan 0.000 0.464 225 T N 0.215 114.814 114.554 0.074 0.000 2.708 225 T HA -0.140 4.210 4.350 -0.000 0.000 0.266 225 T C 1.861 176.621 174.700 0.099 0.000 1.037 225 T CA 1.534 63.675 62.100 0.069 0.000 1.146 225 T CB -0.297 68.588 68.868 0.028 0.000 0.865 225 T HN 0.343 nan 8.240 nan 0.000 0.435 226 A N 1.251 124.097 122.820 0.043 0.000 1.933 226 A HA -0.124 4.196 4.320 -0.000 0.000 0.218 226 A C 2.552 180.142 177.584 0.009 0.000 1.175 226 A CA 2.056 54.094 52.037 0.002 0.000 0.628 226 A CB -1.240 17.697 19.000 -0.105 0.000 0.814 226 A HN 0.474 nan 8.150 nan 0.000 0.444 227 T N -1.323 113.230 114.554 -0.001 0.000 2.708 227 T HA -0.180 4.170 4.350 -0.000 0.000 0.266 227 T C 1.834 176.593 174.700 0.097 0.000 1.037 227 T CA 1.889 64.005 62.100 0.027 0.000 1.146 227 T CB -0.459 68.162 68.868 -0.412 0.000 0.865 227 T HN 0.827 nan 8.240 nan 0.000 0.435 228 H N 1.238 120.299 119.070 -0.016 0.000 2.290 228 H HA -0.075 4.481 4.556 -0.000 0.000 0.298 228 H C 2.311 177.605 175.328 -0.057 0.000 1.087 228 H CA 1.733 57.792 56.048 0.019 0.000 1.291 228 H CB 0.066 29.892 29.762 0.106 0.000 1.369 228 H HN 0.147 nan 8.280 nan 0.000 0.492 229 E N 0.459 120.775 120.200 0.194 0.000 2.077 229 E HA -0.139 4.211 4.350 -0.000 0.000 0.193 229 E C 2.519 179.150 176.600 0.052 0.000 0.989 229 E CA 1.172 57.659 56.400 0.145 0.000 0.800 229 E CB -0.210 29.588 29.700 0.163 0.000 0.746 229 E HN 0.637 nan 8.360 nan 0.000 0.452 230 I N 0.860 121.472 120.570 0.070 0.000 2.493 230 I HA -0.139 4.031 4.170 -0.000 0.000 0.254 230 I C 2.422 178.690 176.117 0.251 0.000 1.160 230 I CA 0.928 62.299 61.300 0.117 0.000 1.445 230 I CB -0.498 37.458 38.000 -0.073 0.000 1.086 230 I HN 0.096 nan 8.210 nan 0.000 0.433 231 G N 0.574 109.509 108.800 0.224 0.000 2.476 231 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.218 231 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.218 231 G C 1.514 176.372 174.900 -0.069 0.000 1.164 231 G CA 0.953 46.116 45.100 0.106 0.000 0.768 231 G HN 0.361 nan 8.290 nan 0.000 0.560 232 H N -1.396 117.561 119.070 -0.188 0.000 2.357 232 H HA -0.070 4.486 4.556 -0.000 0.000 0.301 232 H C 2.171 177.204 175.328 -0.493 0.000 1.082 232 H CA 1.104 56.800 56.048 -0.586 0.000 1.342 232 H CB -0.564 28.633 29.762 -0.942 0.000 1.389 232 H HN 0.580 nan 8.280 nan 0.000 0.511 233 W N 1.595 122.741 121.300 -0.256 0.000 2.350 233 W HA -0.130 4.530 4.660 -0.000 0.000 0.289 233 W C 1.368 177.824 176.519 -0.104 0.000 1.215 233 W CA 1.122 58.361 57.345 -0.176 0.000 1.236 233 W CB -0.322 29.061 29.460 -0.127 0.000 1.130 233 W HN 0.051 nan 8.180 nan 0.000 0.541 234 L N 1.421 122.650 121.223 0.010 0.000 2.685 234 L HA 0.121 4.461 4.340 -0.000 0.000 0.233 234 L C 0.794 177.638 176.870 -0.042 0.000 1.173 234 L CA 0.273 55.065 54.840 -0.081 0.000 0.961 234 L CB -0.806 41.275 42.059 0.035 0.000 1.217 234 L HN 0.024 nan 8.230 nan 0.000 0.478 235 N N 0.235 118.940 118.700 0.008 0.000 2.926 235 N HA -0.155 4.585 4.740 -0.000 0.000 0.249 235 N C -0.583 175.045 175.510 0.196 0.000 1.100 235 N CA 0.498 53.645 53.050 0.162 0.000 0.777 235 N CB -1.281 37.284 38.487 0.130 0.000 1.112 235 N HN 0.206 nan 8.380 nan 0.000 0.552 236 L N 0.752 122.038 121.223 0.105 0.000 2.307 236 L HA 0.439 4.779 4.340 -0.000 0.000 0.282 236 L C 0.232 177.168 176.870 0.109 0.000 1.051 236 L CA -0.674 54.245 54.840 0.132 0.000 0.804 236 L CB 0.623 42.720 42.059 0.063 0.000 1.197 236 L HN 0.005 nan 8.230 nan 0.000 0.431 237 Y N 0.175 120.562 120.300 0.146 0.000 2.496 237 Y HA 0.303 4.853 4.550 -0.000 0.000 0.331 237 Y C 0.420 176.286 175.900 -0.056 0.000 1.140 237 Y CA -0.596 57.542 58.100 0.064 0.000 1.166 237 Y CB 0.829 39.235 38.460 -0.089 0.000 1.249 237 Y HN 0.434 nan 8.280 nan 0.000 0.479 238 H N 2.528 121.566 119.070 -0.054 0.000 3.064 238 H HA -0.042 4.514 4.556 -0.000 0.000 0.329 238 H C 1.425 176.438 175.328 -0.524 0.000 1.020 238 H CA 0.439 56.151 56.048 -0.560 0.000 1.402 238 H CB 0.748 29.601 29.762 -1.515 0.000 1.379 238 H HN 0.710 nan 8.280 nan 0.000 0.594 239 I N 0.455 120.938 120.570 -0.145 0.000 2.454 239 I HA -0.186 3.984 4.170 -0.000 0.000 0.254 239 I C 1.568 177.698 176.117 0.022 0.000 1.156 239 I CA 0.915 62.210 61.300 -0.009 0.000 1.433 239 I CB -0.307 37.737 38.000 0.072 0.000 1.082 239 I HN 0.662 nan 8.210 nan 0.000 0.432 240 W N 1.943 123.261 121.300 0.030 0.000 3.139 240 W HA 0.553 5.213 4.660 -0.000 0.000 0.260 240 W C 1.436 177.971 176.519 0.027 0.000 1.312 240 W CA 0.206 57.557 57.345 0.009 0.000 1.606 240 W CB -0.638 28.799 29.460 -0.037 0.000 1.118 240 W HN 0.251 nan 8.180 nan 0.000 0.675 241 G N 0.761 109.339 108.800 -0.370 0.000 2.175 241 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.244 241 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.244 241 G C 0.258 175.049 174.900 -0.182 0.000 0.982 241 G CA -0.026 44.953 45.100 -0.202 0.000 0.641 241 G HN 0.288 nan 8.290 nan 0.000 0.527 242 D N 0.410 120.641 120.400 -0.281 0.000 2.723 242 D HA -0.128 4.512 4.640 -0.000 0.000 0.236 242 D C 0.499 176.867 176.300 0.113 0.000 1.138 242 D CA 1.792 55.825 54.000 0.054 0.000 0.676 242 D CB -0.962 39.843 40.800 0.007 0.000 1.069 242 D HN 0.791 nan 8.370 nan 0.000 0.430 243 E N -0.126 120.161 120.200 0.144 0.000 2.415 243 E HA 0.252 4.602 4.350 -0.000 0.000 0.262 243 E C 0.961 177.554 176.600 -0.012 0.000 1.038 243 E CA 0.086 56.502 56.400 0.027 0.000 0.921 243 E CB 0.684 30.398 29.700 0.023 0.000 0.950 243 E HN 0.287 nan 8.360 nan 0.000 0.438 244 L N 2.586 123.693 121.223 -0.192 0.000 2.456 244 L HA 0.244 4.584 4.340 -0.000 0.000 0.257 244 L C 2.000 178.669 176.870 -0.336 0.000 1.162 244 L CA -0.405 54.269 54.840 -0.277 0.000 0.808 244 L CB 0.468 42.241 42.059 -0.476 0.000 1.136 244 L HN 0.560 nan 8.230 nan 0.000 0.466 245 R N 1.108 121.521 120.500 -0.145 0.000 2.152 245 R HA -0.170 4.170 4.340 -0.000 0.000 0.232 245 R C 1.809 178.107 176.300 -0.003 0.000 1.117 245 R CA 1.718 57.809 56.100 -0.015 0.000 0.981 245 R CB -0.170 30.183 30.300 0.089 0.000 0.870 245 R HN 0.697 nan 8.270 nan 0.000 0.451 246 F N -0.212 119.769 119.950 0.051 0.000 2.789 246 F HA 0.342 4.869 4.527 -0.000 0.000 0.300 246 F C 0.017 175.841 175.800 0.041 0.000 1.132 246 F CA -0.613 57.411 58.000 0.041 0.000 1.404 246 F CB -0.160 38.861 39.000 0.034 0.000 1.114 246 F HN -0.233 nan 8.300 nan 0.000 0.584 247 E N 1.418 121.396 120.200 -0.369 0.000 2.283 247 E HA 0.024 4.374 4.350 -0.000 0.000 0.271 247 E C -0.582 175.988 176.600 -0.050 0.000 1.031 247 E CA -0.862 55.422 56.400 -0.193 0.000 0.868 247 E CB 0.604 30.115 29.700 -0.316 0.000 1.094 247 E HN 0.018 nan 8.360 nan 0.000 0.401 248 D N 2.946 123.346 120.400 0.000 0.000 2.472 248 D HA -0.043 4.597 4.640 -0.000 0.000 0.248 248 D C -1.499 174.811 176.300 0.016 0.000 1.174 248 D CA -1.478 52.533 54.000 0.018 0.000 0.883 248 D CB 0.884 41.699 40.800 0.026 0.000 1.149 248 D HN 0.130 nan 8.370 nan 0.000 0.488 249 P HA -0.055 nan 4.420 nan 0.000 0.228 249 P C 0.741 178.081 177.300 0.066 0.000 1.151 249 P CA 0.471 63.601 63.100 0.051 0.000 0.770 249 P CB 0.133 31.863 31.700 0.049 0.000 0.786 250 c N -0.526 118.103 118.600 0.049 0.000 2.780 250 c HA 0.182 4.752 4.570 -0.000 0.000 0.287 250 c C 2.476 176.588 174.090 0.037 0.000 1.288 250 c CA 0.538 56.897 56.329 0.051 0.000 1.713 250 c CB -1.574 40.962 42.510 0.043 0.000 1.955 250 c HN 0.334 nan 8.230 nan 0.000 0.613 251 S N 0.138 115.855 115.700 0.027 0.000 2.486 251 S HA 0.159 4.629 4.470 -0.000 0.000 0.220 251 S C 0.666 175.266 174.600 -0.001 0.000 1.011 251 S CA 0.145 58.352 58.200 0.012 0.000 0.921 251 S CB 0.176 63.380 63.200 0.007 0.000 0.785 251 S HN 0.625 nan 8.310 nan 0.000 0.517 252 R N 1.093 121.593 120.500 -0.000 0.000 2.668 252 R HA 0.649 4.989 4.340 -0.000 0.000 0.279 252 R C -0.717 175.564 176.300 -0.032 0.000 0.976 252 R CA -0.290 55.793 56.100 -0.028 0.000 0.978 252 R CB 1.678 31.953 30.300 -0.042 0.000 1.133 252 R HN 0.250 nan 8.270 nan 0.000 0.484 253 S N 0.167 115.829 115.700 -0.064 0.000 2.537 253 S HA 0.098 4.568 4.470 -0.000 0.000 0.301 253 S C 0.237 174.775 174.600 -0.103 0.000 1.092 253 S CA -0.854 57.308 58.200 -0.064 0.000 1.048 253 S CB 1.211 64.374 63.200 -0.060 0.000 1.053 253 S HN 0.719 nan 8.310 nan 0.000 0.501 254 D N 1.970 122.325 120.400 -0.075 0.000 2.328 254 D HA 0.035 4.675 4.640 -0.000 0.000 0.226 254 D C 0.138 176.405 176.300 -0.055 0.000 1.066 254 D CA 0.154 54.116 54.000 -0.063 0.000 0.861 254 D CB -0.501 40.290 40.800 -0.016 0.000 0.912 254 D HN 0.834 nan 8.370 nan 0.000 0.521 255 E N -1.364 118.792 120.200 -0.073 0.000 2.791 255 E HA -0.142 4.207 4.350 -0.000 0.000 0.271 255 E C -0.893 175.691 176.600 -0.026 0.000 1.044 255 E CA 0.319 56.682 56.400 -0.062 0.000 0.814 255 E CB -1.498 28.146 29.700 -0.094 0.000 1.400 255 E HN 0.203 nan 8.360 nan 0.000 0.423 256 V N 1.039 120.943 119.914 -0.017 0.000 2.443 256 V HA 0.096 4.216 4.120 -0.000 0.000 0.293 256 V C 0.820 176.905 176.094 -0.016 0.000 1.021 256 V CA -0.513 61.781 62.300 -0.009 0.000 0.848 256 V CB 1.760 33.584 31.823 0.001 0.000 0.998 256 V HN 0.017 nan 8.190 nan 0.000 0.424 257 D N 2.776 123.168 120.400 -0.012 0.000 2.144 257 D HA -0.148 4.492 4.640 -0.000 0.000 0.199 257 D C 1.565 177.857 176.300 -0.013 0.000 0.984 257 D CA 1.781 55.777 54.000 -0.008 0.000 0.834 257 D CB 0.119 40.918 40.800 -0.001 0.000 0.955 257 D HN 0.856 nan 8.370 nan 0.000 0.465 258 D N -0.108 120.277 120.400 -0.025 0.000 2.340 258 D HA -0.065 4.575 4.640 -0.000 0.000 0.220 258 D C 0.036 176.265 176.300 -0.118 0.000 1.039 258 D CA 0.088 54.060 54.000 -0.047 0.000 0.866 258 D CB -0.656 40.124 40.800 -0.034 0.000 0.913 258 D HN 0.050 nan 8.370 nan 0.000 0.523 259 T N -1.060 113.434 114.554 -0.100 0.000 2.733 259 T HA 0.524 4.874 4.350 -0.000 0.000 0.294 259 T C -2.659 171.988 174.700 -0.087 0.000 0.956 259 T CA -1.992 60.022 62.100 -0.144 0.000 0.987 259 T CB 1.408 70.219 68.868 -0.095 0.000 0.920 259 T HN -0.213 nan 8.240 nan 0.000 0.470 260 P HA 0.119 nan 4.420 nan 0.000 0.266 260 P C 0.171 177.488 177.300 0.028 0.000 1.195 260 P CA -0.344 62.758 63.100 0.003 0.000 0.768 260 P CB 0.334 32.069 31.700 0.059 0.000 0.838 261 N N 2.483 121.211 118.700 0.046 0.000 2.356 261 N HA -0.041 4.699 4.740 -0.000 0.000 0.252 261 N C -0.477 175.086 175.510 0.089 0.000 1.241 261 N CA 0.714 53.798 53.050 0.057 0.000 0.861 261 N CB 0.082 38.599 38.487 0.050 0.000 1.075 261 N HN 0.378 nan 8.380 nan 0.000 0.461 262 Q N 2.297 122.165 119.800 0.114 0.000 2.315 262 Q HA 0.586 4.926 4.340 -0.000 0.000 0.273 262 Q C -0.290 175.818 176.000 0.180 0.000 1.053 262 Q CA -0.855 55.044 55.803 0.159 0.000 0.817 262 Q CB 1.461 30.317 28.738 0.197 0.000 1.326 262 Q HN 0.610 nan 8.270 nan 0.000 0.423 263 A N 3.611 126.521 122.820 0.151 0.000 1.821 263 A HA 0.021 4.341 4.320 -0.000 0.000 0.215 263 A C 0.175 177.842 177.584 0.138 0.000 1.214 263 A CA 1.546 53.658 52.037 0.125 0.000 0.608 263 A CB -0.046 19.005 19.000 0.086 0.000 0.862 263 A HN 0.819 nan 8.150 nan 0.000 0.448 264 D N -1.840 118.579 120.400 0.031 0.000 2.493 264 D HA 0.465 5.105 4.640 -0.000 0.000 0.239 264 D C -2.906 173.047 176.300 -0.577 0.000 1.049 264 D CA -1.540 52.306 54.000 -0.256 0.000 1.008 264 D CB 1.021 41.712 40.800 -0.181 0.000 1.398 264 D HN 0.020 nan 8.370 nan 0.000 0.513 265 P HA 0.066 nan 4.420 nan 0.000 0.269 265 P C -0.545 176.279 177.300 -0.794 0.000 1.209 265 P CA -0.209 61.981 63.100 -1.517 0.000 0.776 265 P CB 0.818 31.258 31.700 -2.099 0.000 0.876 266 N N 1.881 120.214 118.700 -0.612 0.000 2.430 266 N HA 0.386 5.126 4.740 -0.000 0.000 0.292 266 N C -0.371 174.822 175.510 -0.528 0.000 1.051 266 N CA -0.120 52.657 53.050 -0.454 0.000 0.917 266 N CB 0.721 39.012 38.487 -0.326 0.000 1.164 266 N HN 0.305 nan 8.380 nan 0.000 0.484 267 F N -0.159 119.733 119.950 -0.097 0.000 2.557 267 F HA 0.578 5.105 4.527 -0.000 0.000 0.336 267 F C 1.550 177.316 175.800 -0.057 0.000 1.058 267 F CA -0.046 57.939 58.000 -0.026 0.000 0.988 267 F CB 0.944 39.930 39.000 -0.023 0.000 1.275 267 F HN 0.623 nan 8.300 nan 0.000 0.488 268 G N -0.203 108.713 108.800 0.193 0.000 2.591 268 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.298 268 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.298 268 G C -0.890 174.016 174.900 0.010 0.000 1.195 268 G CA -0.045 45.091 45.100 0.059 0.000 0.989 268 G HN 1.096 nan 8.290 nan 0.000 0.551 269 c N 2.485 121.059 118.600 -0.044 0.000 2.919 269 c HA 0.662 5.232 4.570 -0.000 0.000 0.337 269 c C -2.171 171.802 174.090 -0.197 0.000 1.039 269 c CA -0.969 55.319 56.329 -0.069 0.000 1.373 269 c CB 0.059 42.578 42.510 0.015 0.000 1.843 269 c HN 0.706 nan 8.230 nan 0.000 0.493 270 P HA 0.182 nan 4.420 nan 0.000 0.268 270 P C -0.371 176.650 177.300 -0.465 0.000 1.208 270 P CA 0.332 63.042 63.100 -0.650 0.000 0.777 270 P CB 0.614 31.533 31.700 -1.303 0.000 0.875 271 S N 1.511 117.107 115.700 -0.174 0.000 2.565 271 S HA 0.222 4.692 4.470 -0.000 0.000 0.274 271 S C -0.559 174.152 174.600 0.185 0.000 1.309 271 S CA -0.652 57.573 58.200 0.043 0.000 1.043 271 S CB 0.106 63.335 63.200 0.047 0.000 0.939 271 S HN 0.397 nan 8.310 nan 0.000 0.504 272 Y N 4.550 125.026 120.300 0.292 0.000 2.377 272 Y HA 0.451 5.001 4.550 -0.000 0.000 0.330 272 Y C -1.915 174.083 175.900 0.163 0.000 1.108 272 Y CA -1.616 56.696 58.100 0.353 0.000 1.308 272 Y CB 0.484 39.107 38.460 0.271 0.000 1.216 272 Y HN 0.601 nan 8.280 nan 0.000 0.518 273 P HA 0.175 nan 4.420 nan 0.000 0.284 273 P C -1.607 175.647 177.300 -0.077 0.000 1.258 273 P CA -0.347 62.354 63.100 -0.665 0.000 0.824 273 P CB 1.236 32.458 31.700 -0.797 0.000 1.038 274 H N 1.786 120.888 119.070 0.054 0.000 2.697 274 H HA 0.310 4.866 4.556 -0.000 0.000 0.270 274 H C -0.990 174.383 175.328 0.075 0.000 1.188 274 H CA -0.475 55.600 56.048 0.045 0.000 1.322 274 H CB 0.677 30.444 29.762 0.008 0.000 1.405 274 H HN 0.041 nan 8.280 nan 0.000 0.502 275 V N 4.423 124.218 119.914 -0.197 0.000 2.649 275 V HA 0.245 4.365 4.120 -0.000 0.000 0.292 275 V C 0.328 176.350 176.094 -0.120 0.000 1.055 275 V CA 0.067 62.312 62.300 -0.092 0.000 1.023 275 V CB 1.355 33.125 31.823 -0.090 0.000 0.992 275 V HN 0.900 nan 8.190 nan 0.000 0.480 276 S N 2.128 117.834 115.700 0.010 0.000 2.596 276 S HA 0.339 4.809 4.470 -0.000 0.000 0.270 276 S C -0.215 174.415 174.600 0.049 0.000 1.155 276 S CA -0.229 57.987 58.200 0.026 0.000 0.827 276 S CB 1.339 64.591 63.200 0.086 0.000 1.130 276 S HN 1.131 nan 8.310 nan 0.000 0.467 277 c N 1.587 120.212 118.600 0.043 0.000 4.165 277 c HA -0.128 4.442 4.570 -0.000 0.000 0.299 277 c C 1.216 175.330 174.090 0.041 0.000 1.445 277 c CA 0.722 57.079 56.329 0.045 0.000 2.029 277 c CB -3.354 39.193 42.510 0.061 0.000 1.288 277 c HN 1.793 nan 8.230 nan 0.000 0.752 278 S N -0.918 114.799 115.700 0.029 0.000 3.587 278 S HA -0.269 4.201 4.470 -0.000 0.000 0.337 278 S C 0.660 175.284 174.600 0.040 0.000 1.119 278 S CA 1.280 59.496 58.200 0.026 0.000 0.976 278 S CB -0.895 62.320 63.200 0.025 0.000 0.922 278 S HN 1.136 nan 8.310 nan 0.000 0.503 279 N N 0.849 119.582 118.700 0.054 0.000 2.295 279 N HA 0.301 5.041 4.740 -0.000 0.000 0.221 279 N C 0.522 176.083 175.510 0.085 0.000 1.129 279 N CA 0.426 53.526 53.050 0.083 0.000 0.836 279 N CB -0.270 38.285 38.487 0.113 0.000 1.040 279 N HN 0.488 nan 8.380 nan 0.000 0.494 280 G N 0.922 109.748 108.800 0.044 0.000 2.606 280 G HA2 0.310 4.270 3.960 -0.000 0.000 0.252 280 G HA3 0.310 4.270 3.960 -0.000 0.000 0.252 280 G C -1.076 173.841 174.900 0.027 0.000 1.206 280 G CA -0.922 44.190 45.100 0.019 0.000 0.861 280 G HN 0.180 nan 8.290 nan 0.000 0.561 281 P HA 0.023 nan 4.420 nan 0.000 0.240 281 P C 0.917 178.177 177.300 -0.067 0.000 1.190 281 P CA 0.178 63.261 63.100 -0.029 0.000 0.781 281 P CB 0.499 32.182 31.700 -0.028 0.000 0.931 282 N N 0.413 119.106 118.700 -0.011 0.000 2.216 282 N HA 0.022 4.762 4.740 -0.000 0.000 0.183 282 N C 1.450 176.977 175.510 0.029 0.000 1.017 282 N CA 1.517 54.542 53.050 -0.042 0.000 0.861 282 N CB -0.539 37.950 38.487 0.003 0.000 0.986 282 N HN 0.250 nan 8.380 nan 0.000 0.428 283 G N 0.901 109.802 108.800 0.168 0.000 2.681 283 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.220 283 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.220 283 G C -1.244 173.904 174.900 0.413 0.000 1.353 283 G CA -0.388 44.842 45.100 0.217 0.000 0.872 283 G HN 0.189 nan 8.290 nan 0.000 0.557 284 D N 0.231 120.869 120.400 0.397 0.000 2.443 284 D HA 0.262 4.902 4.640 -0.000 0.000 0.239 284 D C 1.122 177.606 176.300 0.307 0.000 1.136 284 D CA 0.202 54.413 54.000 0.352 0.000 0.879 284 D CB 0.758 41.811 40.800 0.422 0.000 1.195 284 D HN 0.523 nan 8.370 nan 0.000 0.443 285 M N 3.699 123.251 119.600 -0.080 0.000 3.596 285 M HA 0.067 4.547 4.480 -0.000 0.000 0.219 285 M C 0.210 176.389 176.300 -0.203 0.000 1.471 285 M CA -0.477 54.557 55.300 -0.444 0.000 1.644 285 M CB -0.445 31.680 32.600 -0.792 0.000 1.083 285 M HN 0.387 nan 8.290 nan 0.000 0.579 286 F N 1.345 121.335 119.950 0.068 0.000 2.604 286 F HA -0.039 4.488 4.527 -0.000 0.000 0.298 286 F C 1.551 177.352 175.800 0.000 0.000 1.131 286 F CA 0.169 58.184 58.000 0.026 0.000 1.457 286 F CB -0.676 38.330 39.000 0.010 0.000 1.095 286 F HN 0.457 nan 8.300 nan 0.000 0.574 287 M N 0.404 119.816 119.600 -0.313 0.000 2.563 287 M HA 0.199 4.679 4.480 -0.000 0.000 0.231 287 M C -0.425 175.696 176.300 -0.299 0.000 1.136 287 M CA 0.278 55.447 55.300 -0.218 0.000 1.026 287 M CB -1.952 30.476 32.600 -0.287 0.000 1.597 287 M HN 0.231 nan 8.290 nan 0.000 0.495 288 N N 0.740 119.285 118.700 -0.257 0.000 2.530 288 N HA 0.110 4.850 4.740 -0.000 0.000 0.273 288 N C 0.133 175.514 175.510 -0.214 0.000 1.173 288 N CA -0.133 52.732 53.050 -0.307 0.000 0.967 288 N CB 0.539 38.912 38.487 -0.189 0.000 1.109 288 N HN 0.167 nan 8.380 nan 0.000 0.453 289 Y N 1.419 121.572 120.300 -0.246 0.000 2.384 289 Y HA -0.093 4.457 4.550 -0.000 0.000 0.289 289 Y C 1.220 177.162 175.900 0.071 0.000 1.152 289 Y CA 0.152 58.137 58.100 -0.190 0.000 1.258 289 Y CB 0.221 38.326 38.460 -0.591 0.000 0.979 289 Y HN 0.497 nan 8.280 nan 0.000 0.549 290 L N 0.080 121.406 121.223 0.172 0.000 2.629 290 L HA 0.052 4.392 4.340 -0.000 0.000 0.230 290 L C 0.525 177.598 176.870 0.337 0.000 1.151 290 L CA 0.583 55.530 54.840 0.178 0.000 0.924 290 L CB -0.978 41.116 42.059 0.058 0.000 1.137 290 L HN 0.226 nan 8.230 nan 0.000 0.457 291 D N -1.369 119.232 120.400 0.335 0.000 2.507 291 D HA 0.038 4.678 4.640 -0.000 0.000 0.280 291 D C 0.025 176.563 176.300 0.397 0.000 1.219 291 D CA -0.148 54.066 54.000 0.357 0.000 1.085 291 D CB 1.086 42.012 40.800 0.210 0.000 1.134 291 D HN -0.106 nan 8.370 nan 0.000 0.583 292 Y N -0.083 120.206 120.300 -0.018 0.000 2.660 292 Y HA 0.176 4.726 4.550 -0.000 0.000 0.254 292 Y C 0.178 176.006 175.900 -0.120 0.000 1.176 292 Y CA -0.630 57.349 58.100 -0.202 0.000 1.195 292 Y CB -0.287 37.752 38.460 -0.701 0.000 1.190 292 Y HN 0.032 nan 8.280 nan 0.000 0.535 293 V N -1.783 118.210 119.914 0.131 0.000 3.237 293 V HA 0.177 4.297 4.120 -0.000 0.000 0.305 293 V C 0.532 176.751 176.094 0.209 0.000 1.096 293 V CA -1.089 61.295 62.300 0.140 0.000 1.130 293 V CB 0.545 32.459 31.823 0.151 0.000 1.048 293 V HN -0.008 nan 8.190 nan 0.000 0.484 294 D N 1.675 122.171 120.400 0.161 0.000 2.390 294 D HA 0.040 4.680 4.640 -0.000 0.000 0.236 294 D C 0.852 177.222 176.300 0.118 0.000 1.189 294 D CA 0.260 54.316 54.000 0.093 0.000 0.887 294 D CB 0.533 41.290 40.800 -0.071 0.000 1.198 294 D HN 0.758 nan 8.370 nan 0.000 0.444 295 D N 0.462 120.932 120.400 0.116 0.000 2.133 295 D HA -0.196 4.444 4.640 -0.000 0.000 0.195 295 D C 1.705 178.057 176.300 0.087 0.000 0.997 295 D CA 1.537 55.618 54.000 0.135 0.000 0.840 295 D CB -0.027 40.845 40.800 0.119 0.000 0.947 295 D HN 0.404 nan 8.370 nan 0.000 0.452 296 K N -0.259 120.164 120.400 0.038 0.000 2.504 296 K HA 0.025 4.345 4.320 -0.000 0.000 0.195 296 K C 1.660 178.287 176.600 0.045 0.000 1.036 296 K CA 0.482 56.788 56.287 0.032 0.000 0.984 296 K CB -0.859 31.644 32.500 0.006 0.000 0.788 296 K HN 0.223 nan 8.250 nan 0.000 0.488 297 c N 1.000 119.640 118.600 0.067 0.000 2.865 297 c HA 0.426 4.996 4.570 -0.000 0.000 0.280 297 c C 0.484 174.618 174.090 0.074 0.000 1.255 297 c CA -0.594 55.795 56.329 0.100 0.000 1.705 297 c CB -0.700 41.893 42.510 0.137 0.000 2.080 297 c HN 0.653 nan 8.230 nan 0.000 0.591 298 M N 0.702 120.327 119.600 0.042 0.000 2.205 298 M HA 0.561 5.041 4.480 -0.000 0.000 0.344 298 M C 0.005 176.162 176.300 -0.237 0.000 1.085 298 M CA -0.154 55.091 55.300 -0.092 0.000 1.001 298 M CB 1.484 34.100 32.600 0.028 0.000 1.626 298 M HN -0.043 nan 8.290 nan 0.000 0.442 299 V N 1.098 120.647 119.914 -0.609 0.000 3.544 299 V HA 0.443 4.563 4.120 -0.000 0.000 0.298 299 V C -0.614 175.034 176.094 -0.743 0.000 1.580 299 V CA -0.133 61.878 62.300 -0.481 0.000 1.122 299 V CB -0.040 31.675 31.823 -0.180 0.000 0.951 299 V HN 1.035 nan 8.190 nan 0.000 0.448 300 M N -0.714 118.076 119.600 -1.351 0.000 2.534 300 M HA 0.816 5.296 4.480 -0.000 0.000 0.280 300 M C -1.724 174.103 176.300 -0.789 0.000 1.217 300 M CA -0.450 54.383 55.300 -0.779 0.000 0.893 300 M CB 1.483 33.871 32.600 -0.353 0.000 1.730 300 M HN -0.076 nan 8.290 nan 0.000 0.483 301 F N 0.148 120.035 119.950 -0.105 0.000 2.483 301 F HA 0.834 5.361 4.527 -0.000 0.000 0.329 301 F C 0.820 176.575 175.800 -0.075 0.000 1.064 301 F CA -0.411 57.566 58.000 -0.038 0.000 0.986 301 F CB 2.243 41.250 39.000 0.011 0.000 1.218 301 F HN 0.840 nan 8.300 nan 0.000 0.484 302 T N -1.649 112.992 114.554 0.145 0.000 2.927 302 T HA 0.238 4.588 4.350 -0.000 0.000 0.281 302 T C 0.594 175.325 174.700 0.053 0.000 0.998 302 T CA -0.664 61.460 62.100 0.040 0.000 1.019 302 T CB 1.544 70.391 68.868 -0.035 0.000 1.061 302 T HN 0.697 nan 8.240 nan 0.000 0.518 303 Q N 0.906 120.723 119.800 0.028 0.000 2.135 303 Q HA -0.015 4.325 4.340 -0.000 0.000 0.204 303 Q C 2.449 178.455 176.000 0.011 0.000 0.981 303 Q CA 1.657 57.473 55.803 0.021 0.000 0.856 303 Q CB -0.672 28.079 28.738 0.020 0.000 0.902 303 Q HN 0.987 nan 8.270 nan 0.000 0.425 304 G N 0.516 109.320 108.800 0.005 0.000 2.422 304 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.218 304 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.218 304 G C 1.203 176.107 174.900 0.007 0.000 1.146 304 G CA 0.530 45.631 45.100 0.002 0.000 0.769 304 G HN 0.301 nan 8.290 nan 0.000 0.547 305 Q N 0.075 119.886 119.800 0.018 0.000 2.119 305 Q HA 0.067 4.407 4.340 -0.000 0.000 0.201 305 Q C 3.002 178.986 176.000 -0.026 0.000 0.972 305 Q CA 1.037 56.852 55.803 0.020 0.000 0.847 305 Q CB -0.227 28.558 28.738 0.078 0.000 0.903 305 Q HN 0.474 nan 8.270 nan 0.000 0.433 306 A N 0.494 123.296 122.820 -0.031 0.000 1.940 306 A HA -0.203 4.117 4.320 -0.000 0.000 0.219 306 A C 2.205 179.772 177.584 -0.029 0.000 1.176 306 A CA 1.881 53.889 52.037 -0.049 0.000 0.631 306 A CB -0.889 18.097 19.000 -0.023 0.000 0.814 306 A HN 0.322 nan 8.150 nan 0.000 0.446 307 T N -0.320 114.226 114.554 -0.013 0.000 2.720 307 T HA -0.173 4.177 4.350 -0.000 0.000 0.268 307 T C 2.060 176.755 174.700 -0.008 0.000 1.037 307 T CA 1.656 63.752 62.100 -0.008 0.000 1.144 307 T CB -0.242 68.625 68.868 -0.002 0.000 0.864 307 T HN 0.533 nan 8.240 nan 0.000 0.444 308 R N 0.241 120.739 120.500 -0.003 0.000 2.075 308 R HA -0.014 4.326 4.340 -0.000 0.000 0.232 308 R C 2.563 178.858 176.300 -0.008 0.000 1.126 308 R CA 0.950 57.054 56.100 0.007 0.000 0.963 308 R CB -0.705 29.617 30.300 0.036 0.000 0.858 308 R HN 0.239 nan 8.270 nan 0.000 0.435 309 V N 2.018 121.914 119.914 -0.031 0.000 2.343 309 V HA -0.266 3.854 4.120 -0.000 0.000 0.247 309 V C 1.734 177.802 176.094 -0.044 0.000 1.051 309 V CA 1.782 64.051 62.300 -0.051 0.000 1.036 309 V CB -0.552 31.218 31.823 -0.088 0.000 0.654 309 V HN 0.340 nan 8.190 nan 0.000 0.451 310 N N 0.599 119.279 118.700 -0.033 0.000 2.120 310 N HA -0.117 4.623 4.740 -0.000 0.000 0.188 310 N C 1.873 177.370 175.510 -0.022 0.000 1.024 310 N CA 1.662 54.697 53.050 -0.025 0.000 0.852 310 N CB -0.563 37.914 38.487 -0.016 0.000 1.003 310 N HN 0.497 nan 8.380 nan 0.000 0.424 311 A N 0.297 123.107 122.820 -0.018 0.000 1.933 311 A HA -0.159 4.161 4.320 -0.000 0.000 0.218 311 A C 2.677 180.248 177.584 -0.022 0.000 1.175 311 A CA 1.439 53.467 52.037 -0.014 0.000 0.628 311 A CB -1.202 17.794 19.000 -0.007 0.000 0.814 311 A HN 0.490 nan 8.150 nan 0.000 0.444 312 C N -0.464 118.815 119.300 -0.035 0.000 2.432 312 C HA -0.040 4.420 4.460 -0.000 0.000 0.277 312 C C 2.597 177.544 174.990 -0.072 0.000 1.249 312 C CA 1.235 60.214 59.018 -0.065 0.000 1.725 312 C CB -1.524 26.157 27.740 -0.098 0.000 2.028 312 C HN 0.587 nan 8.230 nan 0.000 0.477 313 L N 0.437 121.623 121.223 -0.062 0.000 2.141 313 L HA -0.086 4.254 4.340 -0.000 0.000 0.209 313 L C 2.195 179.061 176.870 -0.007 0.000 1.094 313 L CA 2.083 56.901 54.840 -0.037 0.000 0.763 313 L CB -0.656 41.383 42.059 -0.033 0.000 0.908 313 L HN 0.408 nan 8.230 nan 0.000 0.437 314 D N -0.704 119.689 120.400 -0.012 0.000 2.289 314 D HA -0.028 4.612 4.640 -0.000 0.000 0.207 314 D C 1.536 177.834 176.300 -0.003 0.000 0.966 314 D CA 0.962 54.960 54.000 -0.004 0.000 0.868 314 D CB 0.358 41.154 40.800 -0.006 0.000 0.943 314 D HN 0.211 nan 8.370 nan 0.000 0.514 315 G N 0.102 108.897 108.800 -0.009 0.000 2.727 315 G HA2 0.117 4.077 3.960 -0.000 0.000 0.212 315 G HA3 0.117 4.077 3.960 -0.000 0.000 0.212 315 G C -1.234 173.662 174.900 -0.007 0.000 2.076 315 G CA 0.064 45.160 45.100 -0.008 0.000 0.744 315 G HN 0.048 nan 8.290 nan 0.000 0.775 316 P HA -0.029 nan 4.420 nan 0.000 0.220 316 P C 0.859 178.153 177.300 -0.010 0.000 1.148 316 P CA 0.928 64.017 63.100 -0.018 0.000 0.803 316 P CB 0.189 31.868 31.700 -0.035 0.000 0.782 317 R N -0.250 120.240 120.500 -0.016 0.000 2.586 317 R HA 0.177 4.517 4.340 -0.000 0.000 0.336 317 R C 1.842 178.241 176.300 0.164 0.000 1.060 317 R CA 0.238 56.386 56.100 0.079 0.000 1.079 317 R CB -0.112 30.123 30.300 -0.108 0.000 1.317 317 R HN 0.216 nan 8.270 nan 0.000 0.568 318 S N 0.271 116.014 115.700 0.071 0.000 2.440 318 S HA -0.182 4.288 4.470 -0.000 0.000 0.238 318 S C 2.012 176.638 174.600 0.043 0.000 1.010 318 S CA 1.503 59.734 58.200 0.053 0.000 0.972 318 S CB -0.148 63.063 63.200 0.018 0.000 0.774 318 S HN 0.354 nan 8.310 nan 0.000 0.501 319 S N 0.876 116.581 115.700 0.009 0.000 2.440 319 S HA -0.033 4.437 4.470 -0.000 0.000 0.238 319 S C 1.273 175.748 174.600 -0.209 0.000 1.010 319 S CA 0.741 58.869 58.200 -0.121 0.000 0.972 319 S CB -1.024 62.055 63.200 -0.202 0.000 0.774 319 S HN 0.561 nan 8.310 nan 0.000 0.501 320 F N 1.609 121.550 119.950 -0.016 0.000 2.710 320 F HA 0.407 4.934 4.527 -0.000 0.000 0.298 320 F C 0.980 176.768 175.800 -0.021 0.000 1.137 320 F CA -0.241 57.751 58.000 -0.013 0.000 1.444 320 F CB -0.238 38.769 39.000 0.011 0.000 1.111 320 F HN 0.099 nan 8.300 nan 0.000 0.580 321 L N 0.071 121.362 121.223 0.113 0.000 2.417 321 L HA 0.367 4.707 4.340 -0.000 0.000 0.268 321 L C 0.905 177.790 176.870 0.026 0.000 1.158 321 L CA -0.863 54.014 54.840 0.061 0.000 0.819 321 L CB 0.314 42.396 42.059 0.037 0.000 1.112 321 L HN -0.003 nan 8.230 nan 0.000 0.458 322 A N 0.000 122.832 122.820 0.020 0.000 2.254 322 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 322 A CA 0.000 52.040 52.037 0.005 0.000 0.836 322 A CB 0.000 19.002 19.000 0.003 0.000 0.831 322 A HN 0.000 nan 8.150 nan 0.000 0.486