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 3bkm_1_H DATA FIRST_RESID 2 DATA SEQUENCE VTLKESGPGL LKPSQTLSLT cSFSGFSIRT SKVSWIRQPS GKGLEWLAHI DATA SEQUENCE YWDDDKRYNP SLESRLTISK DTSRDMVFMK VDTADTATYY cARRGFYGFD DATA SEQUENCE YWGQGTTLTV SSAKTTAPSV YPLAPVCGDT TGSSVTLGcL VKGYFPEPVT DATA SEQUENCE LTWNSGSLSS GVHTFPAVLQ SDLYTLSSSV TVTSSTWPSE SITcNVAHPA DATA SEQUENCE SSTKVDKKIV PR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 175.978 176.094 -0.194 0.000 1.182 2 V CA 0.000 62.119 62.300 -0.301 0.000 1.235 2 V CB 0.000 31.178 31.823 -1.074 0.000 1.184 3 T N 3.161 117.712 114.554 -0.005 0.000 2.893 3 T HA 0.892 5.893 4.350 1.084 0.000 0.293 3 T C -1.053 173.655 174.700 0.015 0.000 1.027 3 T CA -0.765 61.349 62.100 0.024 0.000 0.988 3 T CB 1.885 70.772 68.868 0.030 0.000 1.043 3 T HN 0.516 nan 8.240 nan 0.000 0.461 4 L N 1.894 123.090 121.223 -0.045 0.000 2.362 4 L HA 0.731 5.721 4.340 1.084 0.000 0.271 4 L C -0.257 176.511 176.870 -0.169 0.000 1.002 4 L CA -1.083 53.602 54.840 -0.259 0.000 0.818 4 L CB 2.177 44.051 42.059 -0.309 0.000 1.298 4 L HN 0.712 nan 8.230 nan 0.000 0.420 5 K N 2.242 122.506 120.400 -0.227 0.000 2.601 5 K HA 0.406 5.377 4.320 1.084 0.000 0.249 5 K C -1.300 175.250 176.600 -0.082 0.000 0.966 5 K CA -0.543 55.685 56.287 -0.098 0.000 0.827 5 K CB 2.172 34.640 32.500 -0.054 0.000 1.178 5 K HN 0.585 nan 8.250 nan 0.000 0.437 6 E N 1.188 121.387 120.200 -0.001 0.000 2.266 6 E HA 0.291 5.291 4.350 1.084 0.000 0.277 6 E C -0.845 175.815 176.600 0.100 0.000 1.018 6 E CA -0.324 56.139 56.400 0.106 0.000 0.840 6 E CB 1.626 31.453 29.700 0.211 0.000 1.082 6 E HN 0.569 nan 8.360 nan 0.000 0.395 7 S N 0.317 116.091 115.700 0.122 0.000 2.569 7 S HA 0.939 6.060 4.470 1.084 0.000 0.280 7 S C -0.114 174.517 174.600 0.053 0.000 1.111 7 S CA -0.596 57.649 58.200 0.074 0.000 0.887 7 S CB 2.121 65.356 63.200 0.058 0.000 1.095 7 S HN 0.649 nan 8.310 nan 0.000 0.476 8 G N 0.368 109.177 108.800 0.015 0.000 2.548 8 G HA2 0.640 5.251 3.960 1.084 0.000 0.301 8 G HA3 0.640 5.251 3.960 1.084 0.000 0.301 8 G C -2.506 172.380 174.900 -0.024 0.000 1.349 8 G CA -0.842 44.237 45.100 -0.033 0.000 0.792 8 G HN 0.563 nan 8.290 nan 0.000 0.481 9 P HA 0.131 nan 4.420 nan 0.000 0.236 9 P C 1.556 178.856 177.300 0.001 0.000 1.177 9 P CA 1.651 64.739 63.100 -0.021 0.000 0.773 9 P CB 0.434 32.113 31.700 -0.034 0.000 0.878 10 G N 0.615 109.419 108.800 0.006 0.000 3.548 10 G HA2 -0.261 4.349 3.960 1.084 0.000 0.224 10 G HA3 -0.261 4.349 3.960 1.084 0.000 0.224 10 G C -0.072 174.862 174.900 0.057 0.000 1.351 10 G CA 0.349 45.465 45.100 0.028 0.000 0.905 10 G HN 0.385 nan 8.290 nan 0.000 0.561 11 L N 0.473 121.737 121.223 0.068 0.000 2.408 11 L HA 0.820 5.811 4.340 1.084 0.000 0.268 11 L C -0.233 176.685 176.870 0.080 0.000 0.986 11 L CA -0.876 54.037 54.840 0.123 0.000 0.820 11 L CB 2.142 44.318 42.059 0.195 0.000 1.303 11 L HN 0.272 nan 8.230 nan 0.000 0.411 12 L N 1.744 123.011 121.223 0.073 0.000 2.376 12 L HA 0.552 5.543 4.340 1.084 0.000 0.258 12 L C -0.765 176.113 176.870 0.015 0.000 1.013 12 L CA -0.920 53.936 54.840 0.026 0.000 0.822 12 L CB 2.952 45.006 42.059 -0.008 0.000 1.388 12 L HN 0.516 nan 8.230 nan 0.000 0.413 13 K N 1.404 121.797 120.400 -0.012 0.000 2.110 13 K HA 0.449 5.419 4.320 1.084 0.000 0.263 13 K C -2.504 174.072 176.600 -0.039 0.000 0.975 13 K CA -1.711 54.552 56.287 -0.039 0.000 0.895 13 K CB 0.849 33.324 32.500 -0.042 0.000 1.060 13 K HN 0.182 nan 8.250 nan 0.000 0.448 14 P HA -0.151 nan 4.420 nan 0.000 0.265 14 P C 0.132 177.409 177.300 -0.039 0.000 1.187 14 P CA 0.772 63.847 63.100 -0.042 0.000 0.766 14 P CB 0.647 32.318 31.700 -0.048 0.000 0.820 15 S N -0.212 115.467 115.700 -0.036 0.000 2.044 15 S HA -0.194 4.927 4.470 1.084 0.000 0.248 15 S C 0.300 174.877 174.600 -0.039 0.000 1.146 15 S CA 0.345 58.523 58.200 -0.036 0.000 1.370 15 S CB -2.108 61.071 63.200 -0.034 0.000 1.698 15 S HN 0.548 nan 8.310 nan 0.000 0.578 16 Q N 1.601 121.377 119.800 -0.040 0.000 2.443 16 Q HA 0.469 5.460 4.340 1.084 0.000 0.232 16 Q C -0.268 175.698 176.000 -0.056 0.000 1.026 16 Q CA 0.649 56.425 55.803 -0.044 0.000 0.924 16 Q CB 0.450 29.164 28.738 -0.040 0.000 1.256 16 Q HN 0.464 nan 8.270 nan 0.000 0.519 17 T N 1.964 116.479 114.554 -0.064 0.000 2.767 17 T HA 0.292 5.292 4.350 1.084 0.000 0.288 17 T C -0.553 174.086 174.700 -0.102 0.000 0.963 17 T CA -0.591 61.460 62.100 -0.082 0.000 1.019 17 T CB 0.401 69.222 68.868 -0.078 0.000 0.923 17 T HN 0.258 nan 8.240 nan 0.000 0.468 18 L N 4.001 125.142 121.223 -0.137 0.000 2.319 18 L HA 0.452 5.443 4.340 1.084 0.000 0.280 18 L C -0.188 176.558 176.870 -0.207 0.000 1.099 18 L CA 0.373 55.097 54.840 -0.192 0.000 0.828 18 L CB 0.646 42.536 42.059 -0.282 0.000 1.150 18 L HN 0.507 nan 8.230 nan 0.000 0.442 19 S N 6.535 122.125 115.700 -0.183 0.000 2.594 19 S HA 0.609 5.730 4.470 1.084 0.000 0.322 19 S C -0.439 174.061 174.600 -0.167 0.000 1.085 19 S CA -0.511 57.593 58.200 -0.160 0.000 1.116 19 S CB 0.574 63.711 63.200 -0.105 0.000 0.979 19 S HN 0.534 nan 8.310 nan 0.000 0.465 20 L N 2.646 123.717 121.223 -0.254 0.000 2.331 20 L HA 0.651 5.641 4.340 1.084 0.000 0.275 20 L C 0.118 177.000 176.870 0.021 0.000 1.022 20 L CA -0.408 54.270 54.840 -0.269 0.000 0.812 20 L CB 1.837 43.411 42.059 -0.807 0.000 1.257 20 L HN 0.447 nan 8.230 nan 0.000 0.435 21 T N 0.592 115.269 114.554 0.204 0.000 2.861 21 T HA 0.290 5.291 4.350 1.084 0.000 0.287 21 T C -1.211 173.682 174.700 0.322 0.000 1.003 21 T CA -0.394 61.896 62.100 0.317 0.000 0.977 21 T CB 1.664 70.702 68.868 0.283 0.000 0.996 21 T HN 0.625 nan 8.240 nan 0.000 0.448 22 c N 3.302 122.012 118.600 0.184 0.000 2.301 22 c HA 0.725 5.945 4.570 1.084 0.000 0.323 22 c C 0.014 173.931 174.090 -0.288 0.000 1.265 22 c CA -0.350 55.892 56.329 -0.146 0.000 1.503 22 c CB -0.639 41.605 42.510 -0.443 0.000 2.195 22 c HN 0.869 nan 8.230 nan 0.000 0.477 23 S N 5.496 121.024 115.700 -0.288 0.000 2.433 23 S HA 0.638 5.758 4.470 1.084 0.000 0.310 23 S C -0.793 173.625 174.600 -0.303 0.000 1.097 23 S CA -0.196 57.891 58.200 -0.188 0.000 1.103 23 S CB 0.376 63.534 63.200 -0.071 0.000 0.992 23 S HN 0.637 nan 8.310 nan 0.000 0.469 24 F N 2.232 122.120 119.950 -0.104 0.000 2.397 24 F HA 0.626 5.806 4.527 1.089 0.000 0.331 24 F C 1.055 176.779 175.800 -0.126 0.000 1.090 24 F CA -0.299 57.639 58.000 -0.104 0.000 1.065 24 F CB 1.515 40.375 39.000 -0.234 0.000 1.184 24 F HN 0.576 nan 8.300 nan 0.000 0.499 25 S N -0.121 115.655 115.700 0.126 0.000 2.638 25 S HA 0.718 5.838 4.470 1.084 0.000 0.274 25 S C 0.116 174.803 174.600 0.145 0.000 1.157 25 S CA -0.374 57.861 58.200 0.059 0.000 0.826 25 S CB 1.521 64.740 63.200 0.032 0.000 1.139 25 S HN 1.558 nan 8.310 nan 0.000 0.474 26 G N -0.042 108.814 108.800 0.093 0.000 2.176 26 G HA2 -0.048 4.562 3.960 1.084 0.000 0.253 26 G HA3 -0.048 4.562 3.960 1.084 0.000 0.253 26 G C -0.148 174.885 174.900 0.221 0.000 0.979 26 G CA 0.739 45.912 45.100 0.122 0.000 0.641 26 G HN 2.116 nan 8.290 nan 0.000 0.530 27 F N -1.143 118.768 119.950 -0.064 0.000 2.770 27 F HA 0.777 5.953 4.527 1.081 0.000 0.313 27 F C -0.631 175.122 175.800 -0.079 0.000 1.154 27 F CA -1.198 56.751 58.000 -0.085 0.000 0.923 27 F CB 0.971 39.893 39.000 -0.131 0.000 1.301 27 F HN 0.515 nan 8.300 nan 0.000 0.449 28 S N 2.054 117.579 115.700 -0.292 0.000 2.457 28 S HA 0.495 5.615 4.470 1.084 0.000 0.289 28 S C 0.965 175.301 174.600 -0.440 0.000 1.163 28 S CA -0.651 57.321 58.200 -0.380 0.000 1.078 28 S CB 0.270 63.382 63.200 -0.147 0.000 0.987 28 S HN 0.705 nan 8.310 nan 0.000 0.482 29 I N 4.658 124.878 120.570 -0.584 0.000 2.163 29 I HA -0.175 4.645 4.170 1.084 0.000 0.243 29 I C 2.804 178.854 176.117 -0.112 0.000 1.085 29 I CA 1.205 62.278 61.300 -0.377 0.000 1.347 29 I CB -0.311 37.434 38.000 -0.425 0.000 1.044 29 I HN 0.763 nan 8.210 nan 0.000 0.408 30 R N 0.664 121.109 120.500 -0.092 0.000 2.115 30 R HA -0.228 4.763 4.340 1.084 0.000 0.239 30 R C 2.245 178.546 176.300 0.002 0.000 1.133 30 R CA 2.737 58.835 56.100 -0.002 0.000 0.935 30 R CB -0.563 29.728 30.300 -0.015 0.000 0.853 30 R HN 0.268 nan 8.270 nan 0.000 0.433 31 T N 0.326 114.864 114.554 -0.027 0.000 2.746 31 T HA -0.134 4.866 4.350 1.084 0.000 0.267 31 T C 1.881 176.568 174.700 -0.022 0.000 1.039 31 T CA 1.662 63.745 62.100 -0.029 0.000 1.142 31 T CB -0.272 68.583 68.868 -0.022 0.000 0.866 31 T HN 0.566 nan 8.240 nan 0.000 0.444 32 S N 1.141 116.858 115.700 0.028 0.000 2.447 32 S HA -0.023 5.098 4.470 1.084 0.000 0.233 32 S C 1.078 175.720 174.600 0.071 0.000 1.006 32 S CA 0.793 59.017 58.200 0.040 0.000 0.957 32 S CB -0.418 62.855 63.200 0.120 0.000 0.773 32 S HN 0.564 nan 8.310 nan 0.000 0.507 33 K N 0.030 120.460 120.400 0.049 0.000 3.274 33 K HA -0.165 4.805 4.320 1.084 0.000 0.300 33 K C 0.627 177.419 176.600 0.320 0.000 1.230 33 K CA 0.614 56.924 56.287 0.037 0.000 0.884 33 K CB -2.545 29.770 32.500 -0.307 0.000 1.242 33 K HN 0.612 nan 8.250 nan 0.000 0.467 34 V N -2.969 117.099 119.914 0.256 0.000 3.923 34 V HA 0.502 5.273 4.120 1.084 0.000 0.264 34 V C 0.714 176.961 176.094 0.254 0.000 0.897 34 V CA -0.013 62.443 62.300 0.260 0.000 0.882 34 V CB 1.223 33.076 31.823 0.050 0.000 1.206 34 V HN 0.140 nan 8.190 nan 0.000 0.396 35 S N -2.440 113.314 115.700 0.090 0.000 2.567 35 S HA 0.523 5.643 4.470 1.084 0.000 0.270 35 S C -1.917 172.544 174.600 -0.233 0.000 1.152 35 S CA -0.501 57.790 58.200 0.152 0.000 0.835 35 S CB 1.422 64.935 63.200 0.523 0.000 1.115 35 S HN 0.721 nan 8.310 nan 0.000 0.459 36 W N 1.620 122.895 121.300 -0.042 0.000 2.520 36 W HA 0.770 6.079 4.660 1.081 0.000 0.323 36 W C -0.593 175.879 176.519 -0.079 0.000 1.062 36 W CA -0.340 56.976 57.345 -0.048 0.000 1.215 36 W CB 0.885 30.340 29.460 -0.010 0.000 1.340 36 W HN 0.368 nan 8.180 nan 0.000 0.516 37 I N 3.647 124.368 120.570 0.252 0.000 2.647 37 I HA 0.515 5.336 4.170 1.084 0.000 0.295 37 I C -0.198 176.093 176.117 0.291 0.000 1.078 37 I CA -1.244 60.195 61.300 0.232 0.000 1.048 37 I CB 1.982 40.092 38.000 0.184 0.000 1.239 37 I HN 0.415 nan 8.210 nan 0.000 0.421 38 R N 4.037 124.624 120.500 0.146 0.000 2.888 38 R HA 0.680 5.670 4.340 1.084 0.000 0.266 38 R C -1.232 175.077 176.300 0.015 0.000 1.020 38 R CA -0.937 55.114 56.100 -0.081 0.000 0.963 38 R CB 1.864 31.835 30.300 -0.549 0.000 1.197 38 R HN 0.601 nan 8.270 nan 0.000 0.481 39 Q N 1.892 121.662 119.800 -0.050 0.000 2.558 39 Q HA 0.385 5.375 4.340 1.084 0.000 0.252 39 Q C -2.476 173.499 176.000 -0.042 0.000 1.015 39 Q CA -2.211 53.610 55.803 0.031 0.000 0.720 39 Q CB 1.893 30.721 28.738 0.149 0.000 1.215 39 Q HN 0.444 nan 8.270 nan 0.000 0.500 40 P HA -0.011 nan 4.420 nan 0.000 0.268 40 P C -0.727 176.581 177.300 0.014 0.000 1.208 40 P CA 0.044 63.131 63.100 -0.022 0.000 0.777 40 P CB 0.770 32.470 31.700 -0.001 0.000 0.875 41 S N 1.623 117.340 115.700 0.028 0.000 2.626 41 S HA 0.242 5.363 4.470 1.084 0.000 0.303 41 S C 1.573 176.199 174.600 0.043 0.000 1.256 41 S CA 1.056 59.284 58.200 0.047 0.000 1.069 41 S CB -0.989 62.247 63.200 0.060 0.000 0.807 41 S HN 0.947 nan 8.310 nan 0.000 0.500 42 G N 2.151 110.979 108.800 0.048 0.000 2.155 42 G HA2 -0.233 4.378 3.960 1.084 0.000 0.257 42 G HA3 -0.233 4.378 3.960 1.084 0.000 0.257 42 G C -0.008 174.915 174.900 0.039 0.000 0.983 42 G CA 0.309 45.435 45.100 0.044 0.000 0.676 42 G HN 0.532 nan 8.290 nan 0.000 0.528 43 K N -0.313 120.110 120.400 0.039 0.000 2.346 43 K HA 0.743 5.714 4.320 1.084 0.000 0.238 43 K C 0.920 177.546 176.600 0.045 0.000 1.039 43 K CA -0.103 56.208 56.287 0.039 0.000 0.861 43 K CB 1.073 33.595 32.500 0.037 0.000 1.278 43 K HN 0.308 nan 8.250 nan 0.000 0.460 44 G N 0.058 108.887 108.800 0.048 0.000 2.510 44 G HA2 0.454 5.064 3.960 1.084 0.000 0.280 44 G HA3 0.454 5.064 3.960 1.084 0.000 0.280 44 G C -0.257 174.688 174.900 0.074 0.000 1.386 44 G CA -0.731 44.401 45.100 0.054 0.000 1.047 44 G HN 0.303 nan 8.290 nan 0.000 0.527 45 L N -0.259 121.017 121.223 0.089 0.000 2.417 45 L HA 0.451 5.441 4.340 1.084 0.000 0.268 45 L C 0.269 177.231 176.870 0.154 0.000 1.158 45 L CA -0.109 54.812 54.840 0.135 0.000 0.819 45 L CB 1.129 43.278 42.059 0.150 0.000 1.112 45 L HN 0.611 nan 8.230 nan 0.000 0.458 46 E N 1.651 121.959 120.200 0.179 0.000 2.278 46 E HA 0.168 5.168 4.350 1.084 0.000 0.272 46 E C -1.748 175.009 176.600 0.261 0.000 0.890 46 E CA -0.771 55.747 56.400 0.197 0.000 0.770 46 E CB 1.397 31.172 29.700 0.125 0.000 1.212 46 E HN 0.474 nan 8.360 nan 0.000 0.415 47 W N 6.811 128.189 121.300 0.131 0.000 2.272 47 W HA 0.316 5.634 4.660 1.097 0.000 0.318 47 W C -0.568 176.049 176.519 0.163 0.000 1.255 47 W CA -0.308 57.123 57.345 0.143 0.000 1.200 47 W CB 0.715 30.266 29.460 0.151 0.000 1.170 47 W HN 0.683 nan 8.180 nan 0.000 0.549 48 L N 4.439 125.274 121.223 -0.647 0.000 2.347 48 L HA 0.530 5.520 4.340 1.084 0.000 0.196 48 L C 0.844 177.099 176.870 -1.024 0.000 1.072 48 L CA 0.356 54.853 54.840 -0.572 0.000 0.817 48 L CB -0.585 41.391 42.059 -0.137 0.000 1.029 48 L HN 0.535 nan 8.230 nan 0.000 0.478 49 A N -1.464 120.668 122.820 -1.147 0.000 2.599 49 A HA 0.615 5.585 4.320 1.084 0.000 0.294 49 A C -1.960 175.592 177.584 -0.054 0.000 1.055 49 A CA -0.373 51.292 52.037 -0.620 0.000 0.683 49 A CB 1.056 19.946 19.000 -0.183 0.000 1.278 49 A HN 0.234 nan 8.150 nan 0.000 0.412 50 H N -0.064 119.026 119.070 0.034 0.000 2.771 50 H HA 0.771 5.976 4.556 1.082 0.000 0.361 50 H C -1.608 173.658 175.328 -0.104 0.000 1.108 50 H CA -0.393 55.723 56.048 0.113 0.000 1.201 50 H CB 1.405 31.280 29.762 0.188 0.000 1.681 50 H HN 0.759 nan 8.280 nan 0.000 0.534 51 I N 5.617 125.865 120.570 -0.537 0.000 2.436 51 I HA 0.305 5.126 4.170 1.084 0.000 0.289 51 I C -1.156 174.684 176.117 -0.461 0.000 1.010 51 I CA -0.584 60.510 61.300 -0.342 0.000 1.098 51 I CB 0.549 38.480 38.000 -0.115 0.000 1.266 51 I HN 0.607 nan 8.210 nan 0.000 0.434 52 Y N 6.144 126.365 120.300 -0.131 0.000 2.334 52 Y HA 0.107 5.310 4.550 1.088 0.000 0.325 52 Y C 1.228 177.100 175.900 -0.046 0.000 1.308 52 Y CA -0.152 57.934 58.100 -0.023 0.000 1.389 52 Y CB 0.373 38.837 38.460 0.008 0.000 1.328 52 Y HN 0.636 nan 8.280 nan 0.000 0.532 53 W N 1.034 122.455 121.300 0.202 0.000 2.350 53 W HA -0.189 5.120 4.660 1.083 0.000 0.289 53 W C 0.477 177.045 176.519 0.081 0.000 1.215 53 W CA 1.642 59.047 57.345 0.101 0.000 1.236 53 W CB -0.625 28.898 29.460 0.105 0.000 1.130 53 W HN 0.695 nan 8.180 nan 0.000 0.541 54 D N -0.201 119.578 120.400 -1.036 0.000 2.319 54 D HA -0.058 5.233 4.640 1.084 0.000 0.230 54 D C 0.262 176.320 176.300 -0.403 0.000 1.094 54 D CA 0.694 54.063 54.000 -1.052 0.000 0.856 54 D CB -0.867 39.048 40.800 -1.474 0.000 0.915 54 D HN 0.043 nan 8.370 nan 0.000 0.517 55 D N -0.531 119.756 120.400 -0.188 0.000 3.006 55 D HA -0.170 5.121 4.640 1.084 0.000 0.205 55 D C -0.326 175.969 176.300 -0.007 0.000 1.075 55 D CA 0.908 54.876 54.000 -0.054 0.000 1.000 55 D CB -1.370 39.406 40.800 -0.039 0.000 1.097 55 D HN 0.388 nan 8.370 nan 0.000 0.426 56 D N 0.881 121.275 120.400 -0.010 0.000 2.423 56 D HA 0.243 5.533 4.640 1.084 0.000 0.238 56 D C 0.218 176.671 176.300 0.255 0.000 1.142 56 D CA 0.714 54.768 54.000 0.091 0.000 0.884 56 D CB 0.608 41.399 40.800 -0.016 0.000 1.199 56 D HN 0.091 nan 8.370 nan 0.000 0.438 57 K N 2.318 122.836 120.400 0.197 0.000 2.464 57 K HA 0.530 5.501 4.320 1.084 0.000 0.253 57 K C -0.432 176.205 176.600 0.061 0.000 0.933 57 K CA -0.910 55.409 56.287 0.053 0.000 0.801 57 K CB 2.208 34.681 32.500 -0.045 0.000 1.271 57 K HN 0.192 nan 8.250 nan 0.000 0.430 58 R N 1.760 122.236 120.500 -0.039 0.000 2.744 58 R HA 0.483 5.474 4.340 1.084 0.000 0.279 58 R C -1.263 174.998 176.300 -0.065 0.000 0.977 58 R CA -0.838 55.341 56.100 0.132 0.000 0.906 58 R CB 1.346 31.872 30.300 0.377 0.000 1.197 58 R HN 0.580 nan 8.270 nan 0.000 0.463 59 Y N -0.396 120.081 120.300 0.296 0.000 2.576 59 Y HA 0.314 5.511 4.550 1.078 0.000 0.346 59 Y C 0.432 176.413 175.900 0.134 0.000 1.018 59 Y CA -0.882 57.239 58.100 0.035 0.000 1.050 59 Y CB 1.758 40.229 38.460 0.018 0.000 1.280 59 Y HN 0.528 nan 8.280 nan 0.000 0.474 60 N N 2.771 121.497 118.700 0.044 0.000 2.420 60 N HA 0.135 5.525 4.740 1.084 0.000 0.262 60 N C -2.023 173.598 175.510 0.185 0.000 1.144 60 N CA -1.405 51.784 53.050 0.231 0.000 0.952 60 N CB 0.940 39.484 38.487 0.096 0.000 1.081 60 N HN 0.288 nan 8.380 nan 0.000 0.480 61 P HA -0.157 nan 4.420 nan 0.000 0.223 61 P C 1.005 178.357 177.300 0.087 0.000 1.144 61 P CA 0.867 64.044 63.100 0.129 0.000 0.783 61 P CB 0.136 31.912 31.700 0.127 0.000 0.771 62 S N -1.336 114.422 115.700 0.096 0.000 2.423 62 S HA -0.066 5.054 4.470 1.084 0.000 0.231 62 S C 1.505 176.130 174.600 0.043 0.000 1.014 62 S CA 1.075 59.316 58.200 0.069 0.000 0.965 62 S CB -1.038 62.210 63.200 0.080 0.000 0.785 62 S HN 0.159 nan 8.310 nan 0.000 0.495 63 L N -0.135 121.108 121.223 0.034 0.000 2.993 63 L HA 0.386 5.376 4.340 1.084 0.000 0.264 63 L C 2.188 179.035 176.870 -0.038 0.000 1.154 63 L CA 0.165 55.007 54.840 0.004 0.000 0.972 63 L CB -0.114 41.951 42.059 0.011 0.000 1.373 63 L HN 0.219 nan 8.230 nan 0.000 0.564 64 E N 1.391 121.568 120.200 -0.038 0.000 2.147 64 E HA -0.295 4.705 4.350 1.084 0.000 0.199 64 E C 2.126 178.590 176.600 -0.226 0.000 1.005 64 E CA 1.897 58.207 56.400 -0.150 0.000 0.810 64 E CB 0.145 29.809 29.700 -0.060 0.000 0.736 64 E HN 0.492 nan 8.360 nan 0.000 0.460 65 S N -0.079 115.547 115.700 -0.124 0.000 2.442 65 S HA -0.142 4.979 4.470 1.084 0.000 0.236 65 S C 1.682 176.206 174.600 -0.126 0.000 1.007 65 S CA 0.975 59.106 58.200 -0.116 0.000 0.965 65 S CB -0.198 62.963 63.200 -0.064 0.000 0.773 65 S HN 0.290 nan 8.310 nan 0.000 0.504 66 R N -0.013 120.415 120.500 -0.121 0.000 2.334 66 R HA 0.448 5.439 4.340 1.084 0.000 0.212 66 R C -0.248 175.975 176.300 -0.127 0.000 0.897 66 R CA -0.056 55.981 56.100 -0.104 0.000 1.056 66 R CB 0.130 30.389 30.300 -0.068 0.000 1.046 66 R HN 0.360 nan 8.270 nan 0.000 0.513 67 L N 0.894 122.002 121.223 -0.191 0.000 2.309 67 L HA 0.441 5.431 4.340 1.084 0.000 0.282 67 L C -0.400 176.346 176.870 -0.206 0.000 1.036 67 L CA -0.457 54.284 54.840 -0.166 0.000 0.806 67 L CB 2.129 44.128 42.059 -0.100 0.000 1.220 67 L HN -0.102 nan 8.230 nan 0.000 0.429 68 T N 3.587 118.132 114.554 -0.016 0.000 2.949 68 T HA 0.451 5.451 4.350 1.084 0.000 0.300 68 T C -0.571 174.247 174.700 0.198 0.000 0.988 68 T CA -0.288 61.877 62.100 0.108 0.000 0.993 68 T CB 1.727 70.612 68.868 0.029 0.000 0.984 68 T HN 0.367 nan 8.240 nan 0.000 0.442 69 I N 3.508 124.282 120.570 0.341 0.000 2.437 69 I HA 0.718 5.539 4.170 1.084 0.000 0.298 69 I C -0.011 176.233 176.117 0.213 0.000 0.984 69 I CA 0.059 61.497 61.300 0.230 0.000 1.214 69 I CB 0.942 39.032 38.000 0.151 0.000 1.365 69 I HN 0.844 nan 8.210 nan 0.000 0.469 70 S N 6.138 121.991 115.700 0.256 0.000 2.688 70 S HA 0.635 5.755 4.470 1.084 0.000 0.275 70 S C -1.088 173.705 174.600 0.321 0.000 1.175 70 S CA -0.933 57.425 58.200 0.264 0.000 0.818 70 S CB 2.058 65.414 63.200 0.260 0.000 1.157 70 S HN 0.713 nan 8.310 nan 0.000 0.482 71 K N -0.352 120.221 120.400 0.287 0.000 2.532 71 K HA 0.510 5.481 4.320 1.084 0.000 0.265 71 K C -2.493 174.255 176.600 0.247 0.000 0.948 71 K CA -0.406 55.987 56.287 0.176 0.000 0.842 71 K CB 2.027 34.568 32.500 0.068 0.000 1.392 71 K HN 0.687 nan 8.250 nan 0.000 0.436 72 D N 2.164 122.682 120.400 0.198 0.000 2.389 72 D HA 0.093 5.384 4.640 1.084 0.000 0.256 72 D C 0.610 176.953 176.300 0.073 0.000 1.239 72 D CA -0.304 53.814 54.000 0.196 0.000 0.925 72 D CB 1.537 42.545 40.800 0.347 0.000 1.145 72 D HN 0.665 nan 8.370 nan 0.000 0.542 73 T N -0.345 114.232 114.554 0.039 0.000 2.915 73 T HA -0.164 4.836 4.350 1.084 0.000 0.269 73 T C 1.815 176.506 174.700 -0.015 0.000 1.071 73 T CA 1.455 63.547 62.100 -0.014 0.000 1.132 73 T CB -0.137 68.728 68.868 -0.004 0.000 0.878 73 T HN 0.230 nan 8.240 nan 0.000 0.479 74 S N 1.613 117.324 115.700 0.018 0.000 2.423 74 S HA -0.016 5.104 4.470 1.084 0.000 0.231 74 S C 2.093 176.704 174.600 0.017 0.000 1.014 74 S CA 0.273 58.483 58.200 0.015 0.000 0.965 74 S CB -0.435 62.782 63.200 0.030 0.000 0.785 74 S HN 0.619 nan 8.310 nan 0.000 0.495 75 R N 0.336 120.859 120.500 0.039 0.000 2.312 75 R HA 0.195 5.186 4.340 1.084 0.000 0.205 75 R C -0.329 175.979 176.300 0.012 0.000 0.904 75 R CA 0.466 56.593 56.100 0.045 0.000 1.052 75 R CB -0.061 30.304 30.300 0.108 0.000 1.014 75 R HN 0.275 nan 8.270 nan 0.000 0.503 76 D N 0.735 121.119 120.400 -0.025 0.000 2.716 76 D HA -0.153 5.138 4.640 1.084 0.000 0.239 76 D C -0.996 175.339 176.300 0.058 0.000 1.125 76 D CA 1.159 55.122 54.000 -0.061 0.000 0.681 76 D CB -0.505 40.238 40.800 -0.096 0.000 1.070 76 D HN 0.188 nan 8.370 nan 0.000 0.432 77 M N -0.549 119.038 119.600 -0.021 0.000 2.501 77 M HA 0.548 5.678 4.480 1.084 0.000 0.293 77 M C -0.483 175.581 176.300 -0.394 0.000 1.192 77 M CA -1.055 54.148 55.300 -0.162 0.000 0.886 77 M CB 2.750 35.167 32.600 -0.305 0.000 1.710 77 M HN -0.230 nan 8.290 nan 0.000 0.457 78 V N 2.199 121.909 119.914 -0.340 0.000 2.680 78 V HA 0.645 5.416 4.120 1.084 0.000 0.309 78 V C -1.132 174.797 176.094 -0.275 0.000 1.052 78 V CA -0.541 61.615 62.300 -0.239 0.000 0.908 78 V CB 2.143 34.033 31.823 0.112 0.000 1.001 78 V HN 0.661 nan 8.190 nan 0.000 0.431 79 F N 3.451 123.609 119.950 0.345 0.000 2.561 79 F HA 0.831 6.004 4.527 1.077 0.000 0.321 79 F C -0.108 175.752 175.800 0.099 0.000 1.065 79 F CA -0.855 57.277 58.000 0.220 0.000 0.934 79 F CB 2.161 41.215 39.000 0.090 0.000 1.215 79 F HN 0.404 nan 8.300 nan 0.000 0.471 80 M N 2.898 122.455 119.600 -0.071 0.000 2.326 80 M HA 0.417 5.547 4.480 1.084 0.000 0.292 80 M C -1.629 174.506 176.300 -0.274 0.000 1.081 80 M CA -0.512 54.580 55.300 -0.348 0.000 0.919 80 M CB 1.704 33.637 32.600 -1.111 0.000 1.634 80 M HN 0.396 nan 8.290 nan 0.000 0.451 81 K N 3.254 123.560 120.400 -0.157 0.000 2.156 81 K HA 0.934 5.905 4.320 1.084 0.000 0.250 81 K C -1.210 175.298 176.600 -0.154 0.000 0.955 81 K CA -0.793 55.404 56.287 -0.151 0.000 0.855 81 K CB 2.320 34.763 32.500 -0.095 0.000 1.101 81 K HN 0.764 nan 8.250 nan 0.000 0.434 82 V N -1.999 117.891 119.914 -0.040 0.000 3.234 82 V HA 0.511 5.281 4.120 1.084 0.000 0.280 82 V C -1.623 174.459 176.094 -0.020 0.000 1.580 82 V CA -0.966 61.317 62.300 -0.028 0.000 1.032 82 V CB 2.187 33.990 31.823 -0.034 0.000 1.203 82 V HN 0.825 nan 8.190 nan 0.000 0.459 83 D N 0.296 120.691 120.400 -0.008 0.000 2.752 83 D HA 0.524 5.814 4.640 1.084 0.000 0.313 83 D C 1.019 177.318 176.300 -0.001 0.000 1.225 83 D CA 0.451 54.443 54.000 -0.013 0.000 0.976 83 D CB 2.129 42.920 40.800 -0.014 0.000 1.443 83 D HN 0.696 nan 8.370 nan 0.000 0.515 84 T N 0.151 114.697 114.554 -0.012 0.000 2.685 84 T HA -0.140 4.860 4.350 1.084 0.000 0.268 84 T C 1.615 176.323 174.700 0.014 0.000 1.034 84 T CA 2.101 64.195 62.100 -0.009 0.000 1.149 84 T CB -0.358 68.492 68.868 -0.030 0.000 0.860 84 T HN 0.476 nan 8.240 nan 0.000 0.449 85 A N 1.539 124.368 122.820 0.015 0.000 2.172 85 A HA -0.088 4.883 4.320 1.084 0.000 0.216 85 A C 1.817 179.429 177.584 0.048 0.000 1.154 85 A CA 1.134 53.186 52.037 0.025 0.000 0.701 85 A CB -0.326 18.685 19.000 0.019 0.000 0.789 85 A HN 0.392 nan 8.150 nan 0.000 0.465 86 D N -0.007 120.433 120.400 0.067 0.000 2.349 86 D HA -0.003 5.287 4.640 1.084 0.000 0.224 86 D C -0.010 176.400 176.300 0.182 0.000 1.029 86 D CA 0.484 54.564 54.000 0.134 0.000 0.879 86 D CB -0.201 40.670 40.800 0.118 0.000 0.906 86 D HN 0.218 nan 8.370 nan 0.000 0.528 87 T N 1.669 116.293 114.554 0.116 0.000 2.765 87 T HA 0.387 5.387 4.350 1.084 0.000 0.284 87 T C 0.238 174.990 174.700 0.087 0.000 0.946 87 T CA 0.033 62.207 62.100 0.123 0.000 1.185 87 T CB 0.637 69.561 68.868 0.093 0.000 0.887 87 T HN 0.136 nan 8.240 nan 0.000 0.532 88 A N 3.374 126.252 122.820 0.095 0.000 2.567 88 A HA 0.645 5.615 4.320 1.084 0.000 0.291 88 A C -0.280 177.258 177.584 -0.077 0.000 1.048 88 A CA -1.041 50.951 52.037 -0.076 0.000 0.661 88 A CB 0.948 19.732 19.000 -0.361 0.000 1.288 88 A HN 0.523 nan 8.150 nan 0.000 0.424 89 T N 1.358 115.808 114.554 -0.172 0.000 2.806 89 T HA 0.559 5.559 4.350 1.084 0.000 0.290 89 T C -1.136 173.306 174.700 -0.429 0.000 0.966 89 T CA 0.561 62.528 62.100 -0.223 0.000 1.060 89 T CB 0.026 68.722 68.868 -0.288 0.000 0.927 89 T HN 0.331 nan 8.240 nan 0.000 0.485 90 Y N 2.035 122.220 120.300 -0.191 0.000 2.331 90 Y HA 0.474 5.019 4.550 -0.009 0.000 0.338 90 Y C -0.435 175.450 175.900 -0.026 0.000 0.992 90 Y CA -0.872 57.227 58.100 -0.002 0.000 1.121 90 Y CB 0.936 39.446 38.460 0.082 0.000 1.184 90 Y HN 0.574 nan 8.280 nan 0.000 0.469 91 Y N 1.604 122.133 120.300 0.382 0.000 2.429 91 Y HA 0.458 5.691 4.550 1.139 0.000 0.342 91 Y C -0.080 175.788 175.900 -0.054 0.000 1.004 91 Y CA -1.200 57.033 58.100 0.221 0.000 1.075 91 Y CB 1.480 40.111 38.460 0.284 0.000 1.214 91 Y HN 0.601 nan 8.280 nan 0.000 0.455 92 c N 3.190 121.636 118.600 -0.258 0.000 2.350 92 c HA 0.919 6.140 4.570 1.084 0.000 0.348 92 c C -0.134 173.649 174.090 -0.512 0.000 1.260 92 c CA -0.293 55.567 56.329 -0.782 0.000 1.966 92 c CB -1.204 40.718 42.510 -0.979 0.000 2.380 92 c HN 0.865 nan 8.230 nan 0.000 0.535 93 A N 6.114 128.541 122.820 -0.654 0.000 2.374 93 A HA 0.695 5.666 4.320 1.084 0.000 0.305 93 A C -0.524 176.918 177.584 -0.236 0.000 1.053 93 A CA -0.591 50.972 52.037 -0.790 0.000 0.726 93 A CB 0.753 18.605 19.000 -1.913 0.000 1.229 93 A HN 0.963 nan 8.150 nan 0.000 0.431 94 R N 1.062 121.575 120.500 0.022 0.000 2.389 94 R HA 0.338 5.329 4.340 1.084 0.000 0.295 94 R C -0.254 176.219 176.300 0.289 0.000 1.075 94 R CA -0.441 55.781 56.100 0.202 0.000 1.005 94 R CB 0.477 30.898 30.300 0.202 0.000 0.987 94 R HN 0.615 nan 8.270 nan 0.000 0.452 95 R N 3.033 123.698 120.500 0.274 0.000 2.825 95 R HA 0.249 5.239 4.340 1.084 0.000 0.261 95 R C -0.327 176.046 176.300 0.122 0.000 1.341 95 R CA 0.044 56.232 56.100 0.148 0.000 1.353 95 R CB 0.554 30.965 30.300 0.185 0.000 1.191 95 R HN 0.788 nan 8.270 nan 0.000 0.590 96 G N 1.503 110.326 108.800 0.038 0.000 2.525 96 G HA2 0.566 5.177 3.960 1.084 0.000 0.287 96 G HA3 0.566 5.177 3.960 1.084 0.000 0.287 96 G C -0.810 174.092 174.900 0.004 0.000 1.350 96 G CA -0.448 44.566 45.100 -0.145 0.000 1.039 96 G HN 0.488 nan 8.290 nan 0.000 0.513 97 F N -3.995 115.966 119.950 0.018 0.000 2.799 97 F HA 0.448 5.625 4.527 1.084 0.000 0.316 97 F C -1.353 174.484 175.800 0.062 0.000 1.155 97 F CA -1.879 56.144 58.000 0.038 0.000 0.916 97 F CB 1.183 40.198 39.000 0.025 0.000 1.294 97 F HN 0.594 nan 8.300 nan 0.000 0.447 98 Y N 1.811 122.241 120.300 0.217 0.000 2.402 98 Y HA 0.510 5.711 4.550 1.084 0.000 0.333 98 Y C 0.887 176.938 175.900 0.250 0.000 1.076 98 Y CA -0.171 58.011 58.100 0.137 0.000 1.299 98 Y CB 1.528 40.038 38.460 0.082 0.000 1.197 98 Y HN 0.933 nan 8.280 nan 0.000 0.517 99 G N 6.969 115.513 108.800 -0.428 0.000 3.197 99 G HA2 0.045 4.655 3.960 1.084 0.000 0.257 99 G HA3 0.045 4.655 3.960 1.084 0.000 0.257 99 G C -0.788 174.058 174.900 -0.090 0.000 0.835 99 G CA -0.458 44.573 45.100 -0.115 0.000 2.001 99 G HN 0.510 nan 8.290 nan 0.000 0.625 100 F N 2.082 122.066 119.950 0.055 0.000 2.516 100 F HA 0.096 5.281 4.527 1.097 0.000 0.351 100 F C 1.378 177.248 175.800 0.116 0.000 1.208 100 F CA -1.189 56.817 58.000 0.009 0.000 1.073 100 F CB 0.670 39.613 39.000 -0.094 0.000 1.203 100 F HN 0.465 nan 8.300 nan 0.000 0.602 101 D N 0.989 121.510 120.400 0.202 0.000 2.240 101 D HA -0.084 5.206 4.640 1.084 0.000 0.206 101 D C -0.139 176.090 176.300 -0.119 0.000 0.963 101 D CA 0.796 54.820 54.000 0.040 0.000 0.863 101 D CB -0.296 40.483 40.800 -0.035 0.000 0.973 101 D HN 0.328 nan 8.370 nan 0.000 0.501 102 Y N -1.272 119.120 120.300 0.152 0.000 2.425 102 Y HA 0.466 5.665 4.550 1.081 0.000 0.344 102 Y C -0.865 175.116 175.900 0.134 0.000 0.969 102 Y CA -1.200 57.003 58.100 0.173 0.000 1.052 102 Y CB 1.616 40.112 38.460 0.061 0.000 1.215 102 Y HN -0.224 nan 8.280 nan 0.000 0.451 103 W N 0.876 122.245 121.300 0.116 0.000 2.844 103 W HA 0.684 5.985 4.660 1.067 0.000 0.340 103 W C 0.287 176.836 176.519 0.050 0.000 1.093 103 W CA -1.266 56.092 57.345 0.022 0.000 1.212 103 W CB 1.497 30.905 29.460 -0.086 0.000 1.422 103 W HN 0.687 nan 8.180 nan 0.000 0.515 104 G N 0.349 109.295 108.800 0.243 0.000 2.616 104 G HA2 0.105 4.715 3.960 1.084 0.000 0.268 104 G HA3 0.105 4.715 3.960 1.084 0.000 0.268 104 G C 0.355 175.438 174.900 0.306 0.000 1.213 104 G CA -0.378 44.831 45.100 0.183 0.000 0.926 104 G HN 0.625 nan 8.290 nan 0.000 0.523 105 Q N -0.787 119.139 119.800 0.210 0.000 2.369 105 Q HA 0.246 5.236 4.340 1.084 0.000 0.206 105 Q C 1.144 177.295 176.000 0.252 0.000 0.963 105 Q CA 0.863 56.796 55.803 0.216 0.000 0.894 105 Q CB -0.205 28.605 28.738 0.120 0.000 0.965 105 Q HN 1.194 nan 8.270 nan 0.000 0.475 106 G N -0.304 108.603 108.800 0.179 0.000 2.675 106 G HA2 -0.191 4.419 3.960 1.084 0.000 0.686 106 G HA3 -0.191 4.419 3.960 1.084 0.000 0.686 106 G C -0.790 174.089 174.900 -0.036 0.000 1.215 106 G CA -0.249 44.782 45.100 -0.115 0.000 0.777 106 G HN 0.112 nan 8.290 nan 0.000 0.638 107 T N 0.531 115.076 114.554 -0.015 0.000 2.848 107 T HA 0.698 5.698 4.350 1.084 0.000 0.285 107 T C 0.423 175.163 174.700 0.066 0.000 0.995 107 T CA 0.379 62.506 62.100 0.045 0.000 0.970 107 T CB 1.192 70.113 68.868 0.087 0.000 0.976 107 T HN 0.895 nan 8.240 nan 0.000 0.441 108 T N 4.999 119.584 114.554 0.050 0.000 2.856 108 T HA 0.543 5.543 4.350 1.084 0.000 0.292 108 T C -0.616 174.150 174.700 0.109 0.000 0.980 108 T CA -0.328 61.817 62.100 0.074 0.000 1.091 108 T CB 0.585 69.479 68.868 0.042 0.000 0.936 108 T HN 0.475 nan 8.240 nan 0.000 0.503 109 L N 3.703 125.029 121.223 0.172 0.000 2.362 109 L HA 0.627 5.618 4.340 1.084 0.000 0.275 109 L C -0.468 176.499 176.870 0.161 0.000 0.998 109 L CA -0.081 54.847 54.840 0.147 0.000 0.820 109 L CB 2.106 44.258 42.059 0.154 0.000 1.270 109 L HN 0.566 nan 8.230 nan 0.000 0.415 110 T N 4.242 118.889 114.554 0.156 0.000 2.792 110 T HA 0.611 5.612 4.350 1.084 0.000 0.280 110 T C -0.829 173.982 174.700 0.185 0.000 0.990 110 T CA -0.406 61.815 62.100 0.202 0.000 0.960 110 T CB 1.534 70.576 68.868 0.290 0.000 0.939 110 T HN 0.345 nan 8.240 nan 0.000 0.439 111 V N 3.082 123.074 119.914 0.130 0.000 2.370 111 V HA 0.789 5.559 4.120 1.084 0.000 0.283 111 V C 0.024 176.120 176.094 0.002 0.000 1.023 111 V CA -0.412 61.925 62.300 0.061 0.000 0.857 111 V CB 1.322 33.163 31.823 0.031 0.000 0.985 111 V HN 0.935 nan 8.190 nan 0.000 0.443 112 S N 2.539 118.197 115.700 -0.071 0.000 2.537 112 S HA 0.342 5.463 4.470 1.084 0.000 0.271 112 S C 0.691 175.120 174.600 -0.285 0.000 1.148 112 S CA 0.115 58.159 58.200 -0.261 0.000 0.868 112 S CB 2.110 64.938 63.200 -0.620 0.000 1.115 112 S HN 0.940 nan 8.310 nan 0.000 0.461 113 S N 2.268 117.805 115.700 -0.272 0.000 2.562 113 S HA 0.401 5.522 4.470 1.084 0.000 0.221 113 S C 0.851 175.296 174.600 -0.259 0.000 0.975 113 S CA 0.242 58.317 58.200 -0.208 0.000 0.918 113 S CB -0.255 62.857 63.200 -0.146 0.000 0.772 113 S HN 1.125 nan 8.310 nan 0.000 0.531 114 A N 1.838 124.382 122.820 -0.461 0.000 2.371 114 A HA 0.482 5.453 4.320 1.084 0.000 0.257 114 A C 0.339 177.771 177.584 -0.254 0.000 1.089 114 A CA -0.550 51.245 52.037 -0.402 0.000 0.794 114 A CB 0.321 18.964 19.000 -0.595 0.000 1.029 114 A HN 0.495 nan 8.150 nan 0.000 0.488 115 K N 0.400 120.766 120.400 -0.056 0.000 2.117 115 K HA 0.339 5.310 4.320 1.084 0.000 0.240 115 K C 0.050 176.781 176.600 0.218 0.000 1.031 115 K CA -0.298 56.032 56.287 0.072 0.000 0.909 115 K CB 0.315 32.850 32.500 0.059 0.000 1.097 115 K HN 0.668 nan 8.250 nan 0.000 0.492 116 T N 2.035 116.744 114.554 0.260 0.000 2.866 116 T HA 0.020 5.021 4.350 1.084 0.000 0.293 116 T C -0.338 174.515 174.700 0.255 0.000 1.005 116 T CA 0.459 62.742 62.100 0.305 0.000 1.162 116 T CB 0.004 68.992 68.868 0.199 0.000 0.968 116 T HN 0.424 nan 8.240 nan 0.000 0.530 117 T N 2.753 117.498 114.554 0.318 0.000 3.031 117 T HA 0.579 5.579 4.350 1.084 0.000 0.305 117 T C 0.048 174.856 174.700 0.178 0.000 0.985 117 T CA -0.730 61.497 62.100 0.212 0.000 1.008 117 T CB 1.378 70.353 68.868 0.178 0.000 1.005 117 T HN 0.764 nan 8.240 nan 0.000 0.444 118 A N 5.033 127.931 122.820 0.130 0.000 2.386 118 A HA 0.680 5.651 4.320 1.084 0.000 0.248 118 A C -2.162 175.399 177.584 -0.038 0.000 1.082 118 A CA -1.222 50.847 52.037 0.054 0.000 0.789 118 A CB -0.260 18.786 19.000 0.077 0.000 1.025 118 A HN 0.528 nan 8.150 nan 0.000 0.490 119 P HA 0.197 nan 4.420 nan 0.000 0.275 119 P C -0.592 176.630 177.300 -0.130 0.000 1.228 119 P CA -0.156 62.883 63.100 -0.100 0.000 0.786 119 P CB 0.870 32.419 31.700 -0.252 0.000 0.927 120 S N 0.878 116.477 115.700 -0.168 0.000 2.475 120 S HA 0.333 5.453 4.470 1.084 0.000 0.281 120 S C 0.028 174.239 174.600 -0.648 0.000 1.198 120 S CA -0.552 57.419 58.200 -0.382 0.000 1.063 120 S CB 0.439 63.424 63.200 -0.357 0.000 0.972 120 S HN 0.189 nan 8.310 nan 0.000 0.486 121 V N 4.989 124.550 119.914 -0.588 0.000 2.357 121 V HA 0.397 5.167 4.120 1.084 0.000 0.284 121 V C -1.353 174.505 176.094 -0.393 0.000 1.018 121 V CA -0.669 61.376 62.300 -0.425 0.000 0.841 121 V CB 0.509 32.191 31.823 -0.236 0.000 0.991 121 V HN 0.759 nan 8.190 nan 0.000 0.437 122 Y N 6.336 126.641 120.300 0.008 0.000 2.341 122 Y HA 0.547 5.747 4.550 1.084 0.000 0.338 122 Y C -2.211 173.710 175.900 0.035 0.000 0.965 122 Y CA -3.422 54.692 58.100 0.024 0.000 1.108 122 Y CB 1.869 40.348 38.460 0.031 0.000 1.180 122 Y HN 0.426 nan 8.280 nan 0.000 0.458 123 P HA 0.276 nan 4.420 nan 0.000 0.285 123 P C -0.968 176.426 177.300 0.155 0.000 1.259 123 P CA -0.235 62.962 63.100 0.162 0.000 0.794 123 P CB 1.418 33.207 31.700 0.149 0.000 0.940 124 L N 2.617 123.926 121.223 0.144 0.000 2.295 124 L HA 0.634 5.625 4.340 1.084 0.000 0.281 124 L C 0.529 177.424 176.870 0.043 0.000 1.018 124 L CA -0.731 54.166 54.840 0.095 0.000 0.841 124 L CB 1.261 43.377 42.059 0.094 0.000 1.218 124 L HN 0.352 nan 8.230 nan 0.000 0.424 125 A N 5.254 128.106 122.820 0.052 0.000 2.325 125 A HA 0.918 5.889 4.320 1.084 0.000 0.333 125 A C -2.362 175.245 177.584 0.038 0.000 1.155 125 A CA -1.394 50.666 52.037 0.038 0.000 0.814 125 A CB 0.639 19.740 19.000 0.169 0.000 1.206 125 A HN 0.440 nan 8.150 nan 0.000 0.482 126 P HA 0.347 nan 4.420 nan 0.000 0.274 126 P C 0.218 177.564 177.300 0.077 0.000 1.237 126 P CA -0.270 62.852 63.100 0.036 0.000 0.793 126 P CB 0.523 32.237 31.700 0.024 0.000 0.977 127 V N -0.707 119.240 119.914 0.055 0.000 3.096 127 V HA -0.023 4.747 4.120 1.084 0.000 0.306 127 V C 1.464 177.601 176.094 0.073 0.000 1.088 127 V CA -0.163 62.171 62.300 0.058 0.000 1.129 127 V CB -0.784 31.061 31.823 0.037 0.000 1.014 127 V HN 0.702 nan 8.190 nan 0.000 0.486 128 C N 2.735 122.075 119.300 0.067 0.000 2.413 128 C HA -0.021 5.089 4.460 1.084 0.000 0.277 128 C C 2.778 177.803 174.990 0.058 0.000 1.265 128 C CA 1.346 60.405 59.018 0.068 0.000 1.752 128 C CB -1.919 25.849 27.740 0.047 0.000 1.998 128 C HN 1.163 nan 8.230 nan 0.000 0.489 129 G N -0.172 108.654 108.800 0.043 0.000 2.498 129 G HA2 -0.139 4.471 3.960 1.084 0.000 0.219 129 G HA3 -0.139 4.471 3.960 1.084 0.000 0.219 129 G C 0.892 175.814 174.900 0.037 0.000 1.119 129 G CA 0.825 45.946 45.100 0.034 0.000 0.766 129 G HN 0.523 nan 8.290 nan 0.000 0.552 130 D N -0.294 120.134 120.400 0.046 0.000 2.342 130 D HA 0.065 5.356 4.640 1.084 0.000 0.221 130 D C 2.024 178.363 176.300 0.064 0.000 1.101 130 D CA 0.672 54.698 54.000 0.043 0.000 0.837 130 D CB 0.396 41.215 40.800 0.031 0.000 0.938 130 D HN 0.423 nan 8.370 nan 0.000 0.508 131 T N -3.204 111.402 114.554 0.086 0.000 3.129 131 T HA 0.014 5.015 4.350 1.084 0.000 0.267 131 T C 1.450 176.202 174.700 0.087 0.000 1.018 131 T CA 0.069 62.245 62.100 0.126 0.000 0.903 131 T CB -0.014 68.966 68.868 0.187 0.000 1.067 131 T HN -0.017 nan 8.240 nan 0.000 0.549 132 T N -1.796 112.792 114.554 0.057 0.000 3.086 132 T HA 0.433 5.433 4.350 1.084 0.000 0.250 132 T C 1.202 175.923 174.700 0.035 0.000 1.074 132 T CA 0.081 62.205 62.100 0.041 0.000 0.988 132 T CB -0.020 68.866 68.868 0.030 0.000 0.988 132 T HN 0.429 nan 8.240 nan 0.000 0.530 133 G N 1.220 110.042 108.800 0.038 0.000 2.525 133 G HA2 0.412 5.023 3.960 1.084 0.000 0.287 133 G HA3 0.412 5.023 3.960 1.084 0.000 0.287 133 G C 1.029 175.948 174.900 0.031 0.000 1.350 133 G CA -0.024 45.093 45.100 0.029 0.000 1.039 133 G HN 0.314 nan 8.290 nan 0.000 0.513 134 S N -1.592 114.123 115.700 0.024 0.000 2.461 134 S HA 0.119 5.240 4.470 1.084 0.000 0.228 134 S C 1.169 175.785 174.600 0.026 0.000 1.005 134 S CA 0.773 58.987 58.200 0.023 0.000 0.942 134 S CB -0.306 62.903 63.200 0.016 0.000 0.776 134 S HN 1.050 nan 8.310 nan 0.000 0.514 135 S N -0.256 115.458 115.700 0.023 0.000 2.671 135 S HA 0.814 5.935 4.470 1.084 0.000 0.299 135 S C -1.002 173.611 174.600 0.022 0.000 1.116 135 S CA -0.681 57.531 58.200 0.019 0.000 0.912 135 S CB 1.856 65.056 63.200 0.002 0.000 1.130 135 S HN 0.550 nan 8.310 nan 0.000 0.501 136 V N 0.682 120.599 119.914 0.006 0.000 2.888 136 V HA 0.716 5.486 4.120 1.084 0.000 0.309 136 V C -1.183 174.842 176.094 -0.116 0.000 1.114 136 V CA -0.161 62.127 62.300 -0.020 0.000 0.940 136 V CB 2.268 34.127 31.823 0.061 0.000 1.021 136 V HN 1.140 nan 8.190 nan 0.000 0.426 137 T N 7.627 122.096 114.554 -0.141 0.000 2.779 137 T HA 0.675 5.676 4.350 1.084 0.000 0.280 137 T C -0.445 174.094 174.700 -0.268 0.000 0.987 137 T CA -0.208 61.781 62.100 -0.185 0.000 0.966 137 T CB 0.964 69.774 68.868 -0.097 0.000 0.933 137 T HN 0.556 nan 8.240 nan 0.000 0.442 138 L N 1.670 122.670 121.223 -0.372 0.000 2.286 138 L HA 0.974 5.965 4.340 1.084 0.000 0.265 138 L C 0.665 177.423 176.870 -0.188 0.000 1.012 138 L CA -1.059 53.556 54.840 -0.376 0.000 0.818 138 L CB 1.889 43.589 42.059 -0.599 0.000 1.337 138 L HN 0.776 nan 8.230 nan 0.000 0.438 139 G N -1.039 107.783 108.800 0.038 0.000 2.682 139 G HA2 0.558 5.168 3.960 1.084 0.000 0.290 139 G HA3 0.558 5.168 3.960 1.084 0.000 0.290 139 G C -2.266 172.891 174.900 0.428 0.000 1.425 139 G CA -0.405 44.855 45.100 0.265 0.000 0.807 139 G HN 0.662 nan 8.290 nan 0.000 0.482 140 c N 0.333 119.159 118.600 0.376 0.000 2.642 140 c HA 0.715 5.935 4.570 1.084 0.000 0.344 140 c C -1.408 172.767 174.090 0.143 0.000 1.110 140 c CA -0.691 55.747 56.329 0.182 0.000 1.298 140 c CB 0.356 42.822 42.510 -0.073 0.000 1.827 140 c HN 0.873 nan 8.230 nan 0.000 0.467 141 L N 6.963 128.265 121.223 0.131 0.000 2.305 141 L HA 0.788 5.778 4.340 1.084 0.000 0.284 141 L C -0.832 176.082 176.870 0.074 0.000 1.013 141 L CA -0.034 54.893 54.840 0.145 0.000 0.819 141 L CB 1.731 43.922 42.059 0.220 0.000 1.227 141 L HN 0.515 nan 8.230 nan 0.000 0.417 142 V N 5.464 125.421 119.914 0.070 0.000 2.293 142 V HA 0.473 5.243 4.120 1.084 0.000 0.275 142 V C -0.073 176.112 176.094 0.152 0.000 1.021 142 V CA -0.643 61.669 62.300 0.020 0.000 0.815 142 V CB 0.924 32.734 31.823 -0.021 0.000 1.025 142 V HN 0.751 nan 8.190 nan 0.000 0.448 143 K N 2.955 123.405 120.400 0.083 0.000 2.270 143 K HA 0.658 5.629 4.320 1.084 0.000 0.255 143 K C 0.721 177.403 176.600 0.136 0.000 0.936 143 K CA 0.181 56.554 56.287 0.142 0.000 0.809 143 K CB 1.653 34.265 32.500 0.186 0.000 1.131 143 K HN 0.885 nan 8.250 nan 0.000 0.427 144 G N 3.046 111.910 108.800 0.106 0.000 2.256 144 G HA2 -0.266 4.344 3.960 1.084 0.000 0.272 144 G HA3 -0.266 4.344 3.960 1.084 0.000 0.272 144 G C -0.726 174.237 174.900 0.105 0.000 1.076 144 G CA 0.836 45.974 45.100 0.063 0.000 0.882 144 G HN 0.612 nan 8.290 nan 0.000 0.497 145 Y N -2.028 118.295 120.300 0.038 0.000 2.534 145 Y HA 0.888 6.089 4.550 1.086 0.000 0.329 145 Y C -0.388 175.654 175.900 0.235 0.000 1.154 145 Y CA -3.121 54.963 58.100 -0.028 0.000 1.192 145 Y CB 1.448 39.700 38.460 -0.347 0.000 1.275 145 Y HN 0.443 nan 8.280 nan 0.000 0.491 146 F N 2.941 123.015 119.950 0.207 0.000 2.654 146 F HA 0.594 5.761 4.527 1.067 0.000 0.314 146 F C -3.010 173.031 175.800 0.401 0.000 1.116 146 F CA -2.131 56.045 58.000 0.293 0.000 1.017 146 F CB 2.221 41.314 39.000 0.154 0.000 1.285 146 F HN 0.452 nan 8.300 nan 0.000 0.448 147 P HA 0.233 nan 4.420 nan 0.000 0.297 147 P C -0.924 176.285 177.300 -0.151 0.000 1.307 147 P CA -0.260 62.336 63.100 -0.841 0.000 0.773 147 P CB 1.000 32.219 31.700 -0.801 0.000 1.265 148 E N 0.163 120.118 120.200 -0.408 0.000 2.408 148 E HA 0.198 5.198 4.350 1.084 0.000 0.259 148 E C -1.726 174.796 176.600 -0.130 0.000 1.110 148 E CA -0.749 55.490 56.400 -0.269 0.000 0.929 148 E CB -0.299 29.116 29.700 -0.475 0.000 0.971 148 E HN 0.439 nan 8.360 nan 0.000 0.438 149 P HA 0.309 nan 4.420 nan 0.000 0.290 149 P C -0.816 176.475 177.300 -0.015 0.000 1.302 149 P CA -0.609 62.464 63.100 -0.046 0.000 0.893 149 P CB 1.152 32.809 31.700 -0.073 0.000 1.272 150 V N -3.288 116.554 119.914 -0.121 0.000 3.019 150 V HA 0.898 5.668 4.120 1.084 0.000 0.317 150 V C -0.251 175.759 176.094 -0.140 0.000 1.094 150 V CA -0.710 61.471 62.300 -0.199 0.000 1.000 150 V CB 1.150 32.686 31.823 -0.478 0.000 1.060 150 V HN 0.792 nan 8.190 nan 0.000 0.443 151 T N 1.191 115.664 114.554 -0.135 0.000 2.829 151 T HA 0.747 5.747 4.350 1.084 0.000 0.280 151 T C -0.855 173.760 174.700 -0.142 0.000 0.999 151 T CA -0.484 61.548 62.100 -0.113 0.000 0.983 151 T CB 1.461 70.274 68.868 -0.091 0.000 0.968 151 T HN 1.074 nan 8.240 nan 0.000 0.446 152 L N 3.421 124.561 121.223 -0.138 0.000 2.385 152 L HA 0.788 5.779 4.340 1.084 0.000 0.273 152 L C -0.294 176.459 176.870 -0.195 0.000 0.990 152 L CA -0.293 54.426 54.840 -0.201 0.000 0.821 152 L CB 1.983 43.919 42.059 -0.206 0.000 1.279 152 L HN 1.155 nan 8.230 nan 0.000 0.412 153 T N -0.703 113.695 114.554 -0.261 0.000 2.887 153 T HA 0.590 5.590 4.350 1.084 0.000 0.292 153 T C -1.363 173.133 174.700 -0.340 0.000 1.087 153 T CA -0.645 61.347 62.100 -0.180 0.000 1.009 153 T CB 1.274 70.098 68.868 -0.072 0.000 1.203 153 T HN 0.535 nan 8.240 nan 0.000 0.518 154 W N 0.844 122.131 121.300 -0.021 0.000 2.532 154 W HA 0.550 5.860 4.660 1.084 0.000 0.321 154 W C -0.017 176.498 176.519 -0.006 0.000 1.037 154 W CA -0.399 56.938 57.345 -0.014 0.000 1.220 154 W CB 0.984 30.432 29.460 -0.020 0.000 1.361 154 W HN 0.804 nan 8.180 nan 0.000 0.468 155 N N 1.971 120.803 118.700 0.219 0.000 2.725 155 N HA -0.243 5.147 4.740 1.084 0.000 0.251 155 N C 0.233 175.791 175.510 0.081 0.000 1.031 155 N CA 1.665 54.798 53.050 0.138 0.000 0.720 155 N CB -1.630 36.946 38.487 0.148 0.000 0.930 155 N HN 0.534 nan 8.380 nan 0.000 0.543 156 S N -3.014 112.712 115.700 0.043 0.000 3.521 156 S HA -0.171 4.949 4.470 1.084 0.000 0.328 156 S C 1.399 176.012 174.600 0.022 0.000 1.165 156 S CA 1.828 60.037 58.200 0.015 0.000 0.941 156 S CB -1.545 61.662 63.200 0.013 0.000 0.951 156 S HN 1.648 nan 8.310 nan 0.000 0.539 157 G N -0.304 108.523 108.800 0.045 0.000 2.194 157 G HA2 -0.329 4.282 3.960 1.084 0.000 0.236 157 G HA3 -0.329 4.282 3.960 1.084 0.000 0.236 157 G C 0.913 175.843 174.900 0.050 0.000 0.987 157 G CA 0.906 46.033 45.100 0.045 0.000 0.635 157 G HN 1.688 nan 8.290 nan 0.000 0.520 158 S N -0.957 114.777 115.700 0.055 0.000 2.481 158 S HA 0.387 5.508 4.470 1.084 0.000 0.231 158 S C 0.958 175.589 174.600 0.053 0.000 0.996 158 S CA 1.168 59.396 58.200 0.047 0.000 0.942 158 S CB 0.251 63.477 63.200 0.044 0.000 0.768 158 S HN 1.132 nan 8.310 nan 0.000 0.520 159 L N 2.798 124.072 121.223 0.085 0.000 2.297 159 L HA 0.569 5.559 4.340 1.084 0.000 0.277 159 L C 0.645 177.560 176.870 0.074 0.000 1.040 159 L CA -0.020 54.862 54.840 0.070 0.000 0.867 159 L CB 1.059 43.178 42.059 0.099 0.000 1.244 159 L HN 0.297 nan 8.230 nan 0.000 0.433 160 S N 0.232 115.946 115.700 0.023 0.000 2.575 160 S HA 0.281 5.402 4.470 1.084 0.000 0.230 160 S C 0.748 175.323 174.600 -0.042 0.000 1.062 160 S CA -0.194 58.013 58.200 0.012 0.000 0.913 160 S CB 0.056 63.261 63.200 0.008 0.000 0.837 160 S HN 0.468 nan 8.310 nan 0.000 0.487 161 S N 1.075 116.742 115.700 -0.055 0.000 2.601 161 S HA 0.573 5.693 4.470 1.084 0.000 0.271 161 S C 1.157 175.685 174.600 -0.122 0.000 1.305 161 S CA 0.231 58.382 58.200 -0.082 0.000 1.022 161 S CB 0.785 63.950 63.200 -0.058 0.000 0.940 161 S HN 1.213 nan 8.310 nan 0.000 0.525 162 G N 0.702 109.413 108.800 -0.148 0.000 2.148 162 G HA2 -0.216 4.394 3.960 1.084 0.000 0.254 162 G HA3 -0.216 4.394 3.960 1.084 0.000 0.254 162 G C -0.039 174.723 174.900 -0.231 0.000 0.981 162 G CA 0.107 45.109 45.100 -0.163 0.000 0.670 162 G HN 0.661 nan 8.290 nan 0.000 0.528 163 V N 1.940 121.685 119.914 -0.281 0.000 2.472 163 V HA 0.565 5.336 4.120 1.084 0.000 0.290 163 V C 0.030 175.879 176.094 -0.408 0.000 1.037 163 V CA -0.826 61.326 62.300 -0.247 0.000 0.908 163 V CB 1.620 33.392 31.823 -0.084 0.000 0.985 163 V HN 0.348 nan 8.190 nan 0.000 0.454 164 H N 2.322 121.354 119.070 -0.064 0.000 2.800 164 H HA 0.395 5.601 4.556 1.083 0.000 0.322 164 H C -0.627 174.543 175.328 -0.263 0.000 0.979 164 H CA -0.353 55.561 56.048 -0.223 0.000 1.277 164 H CB 1.946 31.566 29.762 -0.237 0.000 1.484 164 H HN 0.536 nan 8.280 nan 0.000 0.512 165 T N 4.953 119.377 114.554 -0.216 0.000 2.770 165 T HA 0.305 5.306 4.350 1.084 0.000 0.283 165 T C 0.100 174.651 174.700 -0.249 0.000 0.988 165 T CA -0.508 61.544 62.100 -0.080 0.000 0.957 165 T CB 0.262 69.141 68.868 0.020 0.000 0.930 165 T HN 0.183 nan 8.240 nan 0.000 0.443 166 F N 3.601 123.621 119.950 0.117 0.000 2.375 166 F HA 0.424 5.600 4.527 1.081 0.000 0.333 166 F C -1.720 174.133 175.800 0.088 0.000 1.104 166 F CA -2.483 55.576 58.000 0.098 0.000 1.149 166 F CB 0.222 39.277 39.000 0.092 0.000 1.190 166 F HN 0.332 nan 8.300 nan 0.000 0.533 167 P HA 0.114 nan 4.420 nan 0.000 0.266 167 P C -0.833 176.585 177.300 0.198 0.000 1.195 167 P CA -0.242 62.959 63.100 0.169 0.000 0.768 167 P CB 0.398 32.183 31.700 0.141 0.000 0.838 168 A N 2.862 125.790 122.820 0.179 0.000 2.483 168 A HA 0.362 5.332 4.320 1.084 0.000 0.238 168 A C -0.171 177.560 177.584 0.244 0.000 1.070 168 A CA 0.066 52.239 52.037 0.227 0.000 0.770 168 A CB 0.006 19.125 19.000 0.199 0.000 1.008 168 A HN 0.385 nan 8.150 nan 0.000 0.497 169 V N 2.967 123.024 119.914 0.238 0.000 2.588 169 V HA 0.342 5.112 4.120 1.084 0.000 0.304 169 V C -0.409 175.719 176.094 0.055 0.000 1.042 169 V CA -0.594 61.802 62.300 0.159 0.000 0.877 169 V CB 1.544 33.419 31.823 0.087 0.000 0.996 169 V HN 0.849 nan 8.190 nan 0.000 0.425 170 L N 4.367 125.540 121.223 -0.083 0.000 2.319 170 L HA 0.577 5.567 4.340 1.084 0.000 0.280 170 L C -0.228 176.521 176.870 -0.201 0.000 1.099 170 L CA 0.897 55.501 54.840 -0.393 0.000 0.828 170 L CB 0.828 42.625 42.059 -0.438 0.000 1.150 170 L HN 0.852 nan 8.230 nan 0.000 0.442 171 Q N 2.893 122.571 119.800 -0.204 0.000 2.295 171 Q HA 0.319 5.309 4.340 1.084 0.000 0.268 171 Q C -0.304 175.620 176.000 -0.127 0.000 1.010 171 Q CA -0.405 55.324 55.803 -0.123 0.000 0.856 171 Q CB 1.815 30.509 28.738 -0.073 0.000 1.349 171 Q HN 0.723 nan 8.270 nan 0.000 0.412 172 S N 3.571 119.208 115.700 -0.106 0.000 3.614 172 S HA -0.201 4.919 4.470 1.084 0.000 0.360 172 S C -0.193 174.325 174.600 -0.137 0.000 1.023 172 S CA 1.252 59.392 58.200 -0.100 0.000 1.114 172 S CB -1.136 62.021 63.200 -0.072 0.000 0.907 172 S HN 1.002 nan 8.310 nan 0.000 0.470 173 D N -2.153 118.137 120.400 -0.183 0.000 2.911 173 D HA -0.195 5.096 4.640 1.084 0.000 0.199 173 D C 0.001 176.124 176.300 -0.295 0.000 1.041 173 D CA 1.690 55.536 54.000 -0.257 0.000 1.013 173 D CB -0.889 39.763 40.800 -0.248 0.000 1.093 173 D HN 0.557 nan 8.370 nan 0.000 0.431 174 L N -0.428 120.650 121.223 -0.240 0.000 2.350 174 L HA 0.520 5.511 4.340 1.084 0.000 0.260 174 L C -0.249 176.408 176.870 -0.354 0.000 1.015 174 L CA -1.068 53.660 54.840 -0.186 0.000 0.821 174 L CB 1.350 43.357 42.059 -0.087 0.000 1.370 174 L HN -0.209 nan 8.230 nan 0.000 0.416 175 Y N -0.370 119.726 120.300 -0.340 0.000 2.320 175 Y HA 0.493 5.683 4.550 1.068 0.000 0.324 175 Y C 0.276 175.905 175.900 -0.452 0.000 1.190 175 Y CA -0.211 57.562 58.100 -0.545 0.000 1.215 175 Y CB 1.918 39.722 38.460 -1.092 0.000 1.221 175 Y HN 0.376 nan 8.280 nan 0.000 0.486 176 T N 4.334 118.890 114.554 0.004 0.000 2.886 176 T HA 0.596 5.596 4.350 1.084 0.000 0.292 176 T C -1.446 173.387 174.700 0.223 0.000 1.012 176 T CA -0.683 61.496 62.100 0.133 0.000 0.982 176 T CB 1.289 70.211 68.868 0.090 0.000 1.018 176 T HN 0.536 nan 8.240 nan 0.000 0.451 177 L N 2.321 123.716 121.223 0.287 0.000 2.376 177 L HA 0.903 5.893 4.340 1.084 0.000 0.258 177 L C -0.840 176.153 176.870 0.205 0.000 1.013 177 L CA -0.401 54.592 54.840 0.256 0.000 0.822 177 L CB 2.079 44.306 42.059 0.279 0.000 1.388 177 L HN 0.835 nan 8.230 nan 0.000 0.413 178 S N 1.173 117.018 115.700 0.241 0.000 2.618 178 S HA 0.837 5.958 4.470 1.084 0.000 0.277 178 S C -1.013 173.828 174.600 0.401 0.000 1.138 178 S CA -0.662 57.689 58.200 0.252 0.000 0.844 178 S CB 1.756 65.056 63.200 0.167 0.000 1.127 178 S HN 0.750 nan 8.310 nan 0.000 0.474 179 S N 0.526 116.463 115.700 0.395 0.000 2.536 179 S HA 0.759 5.879 4.470 1.084 0.000 0.271 179 S C -1.021 173.901 174.600 0.536 0.000 1.134 179 S CA -0.335 58.161 58.200 0.494 0.000 0.897 179 S CB 1.358 64.825 63.200 0.444 0.000 1.094 179 S HN 1.537 nan 8.310 nan 0.000 0.473 180 S N 2.379 118.341 115.700 0.438 0.000 2.568 180 S HA 0.873 5.993 4.470 1.084 0.000 0.302 180 S C -0.890 173.656 174.600 -0.090 0.000 1.082 180 S CA -0.729 57.589 58.200 0.196 0.000 1.009 180 S CB 1.605 64.926 63.200 0.202 0.000 1.069 180 S HN 1.114 nan 8.310 nan 0.000 0.500 181 V N 1.649 121.288 119.914 -0.458 0.000 2.760 181 V HA 0.726 5.497 4.120 1.084 0.000 0.309 181 V C -1.117 174.726 176.094 -0.419 0.000 1.077 181 V CA -0.123 61.797 62.300 -0.632 0.000 0.910 181 V CB 2.249 33.255 31.823 -1.362 0.000 1.008 181 V HN 1.140 nan 8.190 nan 0.000 0.424 182 T N 6.211 120.607 114.554 -0.265 0.000 2.792 182 T HA 0.701 5.701 4.350 1.084 0.000 0.280 182 T C -0.512 174.101 174.700 -0.146 0.000 0.990 182 T CA -0.289 61.709 62.100 -0.170 0.000 0.960 182 T CB 1.316 70.140 68.868 -0.074 0.000 0.939 182 T HN 1.113 nan 8.240 nan 0.000 0.439 183 V N 0.493 120.335 119.914 -0.120 0.000 3.141 183 V HA 0.891 5.661 4.120 1.084 0.000 0.312 183 V C 0.333 176.422 176.094 -0.009 0.000 1.157 183 V CA -1.257 61.006 62.300 -0.062 0.000 1.041 183 V CB 1.419 33.212 31.823 -0.050 0.000 1.071 183 V HN 0.897 nan 8.190 nan 0.000 0.441 184 T N -0.595 113.967 114.554 0.013 0.000 2.900 184 T HA 0.202 5.202 4.350 1.084 0.000 0.307 184 T C 1.081 175.821 174.700 0.068 0.000 1.065 184 T CA 0.582 62.700 62.100 0.031 0.000 1.105 184 T CB 0.926 69.809 68.868 0.026 0.000 0.979 184 T HN 0.880 nan 8.240 nan 0.000 0.544 185 S N 1.344 117.086 115.700 0.069 0.000 2.442 185 S HA -0.095 5.025 4.470 1.084 0.000 0.236 185 S C 2.265 176.915 174.600 0.082 0.000 1.007 185 S CA 1.080 59.340 58.200 0.100 0.000 0.965 185 S CB -0.548 62.697 63.200 0.076 0.000 0.773 185 S HN 0.975 nan 8.310 nan 0.000 0.504 186 S N 0.618 116.350 115.700 0.055 0.000 2.515 186 S HA -0.018 5.103 4.470 1.084 0.000 0.231 186 S C 1.548 176.175 174.600 0.046 0.000 0.987 186 S CA 0.938 59.160 58.200 0.036 0.000 0.936 186 S CB -0.489 62.725 63.200 0.024 0.000 0.766 186 S HN 0.411 nan 8.310 nan 0.000 0.528 187 T N -0.126 114.476 114.554 0.079 0.000 2.939 187 T HA 0.152 5.153 4.350 1.084 0.000 0.254 187 T C -0.163 174.637 174.700 0.168 0.000 1.041 187 T CA 0.502 62.663 62.100 0.101 0.000 1.142 187 T CB -0.094 68.832 68.868 0.096 0.000 0.874 187 T HN 0.681 nan 8.240 nan 0.000 0.452 188 W N 2.662 123.956 121.300 -0.009 0.000 2.883 188 W HA 0.442 5.753 4.660 1.085 0.000 0.335 188 W C -2.438 174.081 176.519 0.000 0.000 1.083 188 W CA -2.208 55.135 57.345 -0.003 0.000 1.233 188 W CB 1.687 31.140 29.460 -0.011 0.000 1.412 188 W HN -0.213 nan 8.180 nan 0.000 0.490 189 P HA -0.040 nan 4.420 nan 0.000 0.253 189 P C 1.125 178.133 177.300 -0.486 0.000 1.260 189 P CA 0.923 63.242 63.100 -1.301 0.000 0.800 189 P CB 0.145 31.014 31.700 -1.385 0.000 1.162 190 S N -0.757 114.798 115.700 -0.240 0.000 2.402 190 S HA -0.089 5.031 4.470 1.084 0.000 0.229 190 S C 0.726 175.288 174.600 -0.063 0.000 1.021 190 S CA 0.510 58.636 58.200 -0.124 0.000 0.974 190 S CB -0.641 62.517 63.200 -0.069 0.000 0.800 190 S HN 0.262 nan 8.310 nan 0.000 0.484 191 E N 1.994 122.186 120.200 -0.014 0.000 2.195 191 E HA 0.466 5.466 4.350 1.084 0.000 0.271 191 E C -0.610 176.055 176.600 0.108 0.000 0.923 191 E CA -0.586 55.842 56.400 0.046 0.000 0.790 191 E CB 1.785 31.529 29.700 0.075 0.000 1.155 191 E HN 0.443 nan 8.360 nan 0.000 0.402 192 S N 2.450 118.216 115.700 0.110 0.000 2.564 192 S HA 0.372 5.492 4.470 1.084 0.000 0.278 192 S C 0.039 174.789 174.600 0.250 0.000 1.333 192 S CA -0.456 57.851 58.200 0.178 0.000 1.048 192 S CB 0.328 63.603 63.200 0.124 0.000 0.900 192 S HN 0.408 nan 8.310 nan 0.000 0.505 193 I N 2.080 122.860 120.570 0.350 0.000 2.466 193 I HA 0.370 5.191 4.170 1.084 0.000 0.289 193 I C -0.491 175.819 176.117 0.321 0.000 1.026 193 I CA -0.374 61.111 61.300 0.307 0.000 1.078 193 I CB 2.422 40.551 38.000 0.215 0.000 1.249 193 I HN 0.654 nan 8.210 nan 0.000 0.429 194 T N 4.277 119.015 114.554 0.306 0.000 2.886 194 T HA 0.336 5.337 4.350 1.084 0.000 0.292 194 T C -0.512 174.244 174.700 0.093 0.000 1.012 194 T CA -0.523 61.694 62.100 0.195 0.000 0.982 194 T CB 1.339 70.269 68.868 0.104 0.000 1.018 194 T HN 0.725 nan 8.240 nan 0.000 0.451 195 c N 2.904 121.388 118.600 -0.192 0.000 2.350 195 c HA 0.761 5.982 4.570 1.084 0.000 0.348 195 c C -0.087 173.788 174.090 -0.359 0.000 1.260 195 c CA -1.149 54.783 56.329 -0.661 0.000 1.966 195 c CB -1.078 40.710 42.510 -1.203 0.000 2.380 195 c HN 0.902 nan 8.230 nan 0.000 0.535 196 N N 1.657 120.148 118.700 -0.349 0.000 2.392 196 N HA 0.664 6.054 4.740 1.084 0.000 0.283 196 N C -1.281 174.088 175.510 -0.235 0.000 1.003 196 N CA -0.576 52.345 53.050 -0.215 0.000 0.892 196 N CB 1.953 40.354 38.487 -0.143 0.000 1.193 196 N HN 0.635 nan 8.380 nan 0.000 0.487 197 V N 0.942 120.740 119.914 -0.192 0.000 2.525 197 V HA 0.784 5.554 4.120 1.084 0.000 0.299 197 V C -0.531 175.476 176.094 -0.145 0.000 1.034 197 V CA -0.812 61.372 62.300 -0.193 0.000 0.863 197 V CB 1.375 33.065 31.823 -0.220 0.000 0.999 197 V HN 0.829 nan 8.190 nan 0.000 0.423 198 A N 3.020 125.761 122.820 -0.131 0.000 2.337 198 A HA 0.757 5.728 4.320 1.084 0.000 0.329 198 A C -0.629 176.916 177.584 -0.065 0.000 1.146 198 A CA -0.490 51.493 52.037 -0.089 0.000 0.800 198 A CB 0.886 19.835 19.000 -0.084 0.000 1.220 198 A HN 0.991 nan 8.150 nan 0.000 0.472 199 H N 4.165 123.139 119.070 -0.160 0.000 2.854 199 H HA 0.279 5.484 4.556 1.081 0.000 0.275 199 H C -2.308 172.959 175.328 -0.101 0.000 1.198 199 H CA -1.835 54.114 56.048 -0.166 0.000 1.489 199 H CB 1.664 31.318 29.762 -0.180 0.000 1.519 199 H HN 0.375 nan 8.280 nan 0.000 0.503 200 P HA -0.155 nan 4.420 nan 0.000 0.216 200 P C 1.385 178.500 177.300 -0.309 0.000 1.150 200 P CA 1.784 64.740 63.100 -0.240 0.000 0.843 200 P CB 0.201 31.791 31.700 -0.184 0.000 0.787 201 A N -0.115 122.381 122.820 -0.541 0.000 1.972 201 A HA -0.144 4.826 4.320 1.084 0.000 0.219 201 A C 2.113 179.559 177.584 -0.229 0.000 1.169 201 A CA 2.123 53.930 52.037 -0.382 0.000 0.635 201 A CB -1.295 17.468 19.000 -0.395 0.000 0.810 201 A HN 0.364 nan 8.150 nan 0.000 0.446 202 S N -2.192 113.369 115.700 -0.231 0.000 2.557 202 S HA 0.272 5.392 4.470 1.084 0.000 0.223 202 S C 0.579 175.178 174.600 -0.002 0.000 0.969 202 S CA 0.669 58.881 58.200 0.021 0.000 0.927 202 S CB -0.242 63.106 63.200 0.248 0.000 0.806 202 S HN 0.664 nan 8.310 nan 0.000 0.489 203 S N 1.590 117.253 115.700 -0.062 0.000 3.581 203 S HA -0.137 4.983 4.470 1.084 0.000 0.354 203 S C 0.363 174.951 174.600 -0.019 0.000 1.059 203 S CA 1.007 59.180 58.200 -0.044 0.000 1.060 203 S CB -2.434 60.748 63.200 -0.030 0.000 0.908 203 S HN 1.115 nan 8.310 nan 0.000 0.475 204 T N -1.458 113.094 114.554 -0.003 0.000 2.888 204 T HA 0.782 5.782 4.350 1.084 0.000 0.284 204 T C -0.836 173.853 174.700 -0.018 0.000 1.017 204 T CA -0.903 61.199 62.100 0.004 0.000 1.022 204 T CB 2.298 71.185 68.868 0.032 0.000 1.013 204 T HN 0.220 nan 8.240 nan 0.000 0.465 205 K N 1.555 121.936 120.400 -0.031 0.000 2.553 205 K HA 0.618 5.588 4.320 1.084 0.000 0.250 205 K C -1.393 175.176 176.600 -0.051 0.000 0.953 205 K CA -0.726 55.532 56.287 -0.048 0.000 0.800 205 K CB 1.717 34.190 32.500 -0.046 0.000 1.243 205 K HN 0.919 nan 8.250 nan 0.000 0.435 206 V N -0.277 119.594 119.914 -0.071 0.000 2.841 206 V HA 0.720 5.491 4.120 1.084 0.000 0.310 206 V C -1.237 174.808 176.094 -0.081 0.000 1.090 206 V CA -0.752 61.507 62.300 -0.069 0.000 0.930 206 V CB 2.147 33.922 31.823 -0.080 0.000 1.014 206 V HN 0.709 nan 8.190 nan 0.000 0.425 207 D N 2.952 123.318 120.400 -0.058 0.000 2.256 207 D HA 0.585 5.876 4.640 1.084 0.000 0.246 207 D C -0.700 175.577 176.300 -0.037 0.000 1.042 207 D CA -0.380 53.587 54.000 -0.056 0.000 0.841 207 D CB 2.178 42.961 40.800 -0.028 0.000 1.223 207 D HN 0.524 nan 8.370 nan 0.000 0.470 208 K N 1.723 122.098 120.400 -0.042 0.000 2.579 208 K HA 0.214 5.185 4.320 1.084 0.000 0.250 208 K C -0.161 176.471 176.600 0.052 0.000 0.952 208 K CA -0.637 55.652 56.287 0.003 0.000 0.857 208 K CB 2.562 35.058 32.500 -0.007 0.000 1.123 208 K HN 0.303 nan 8.250 nan 0.000 0.433 209 K N 3.667 124.119 120.400 0.087 0.000 2.401 209 K HA 0.127 5.097 4.320 1.084 0.000 0.278 209 K C -0.030 176.682 176.600 0.186 0.000 1.018 209 K CA -0.395 55.978 56.287 0.144 0.000 0.981 209 K CB 0.517 33.096 32.500 0.131 0.000 0.933 209 K HN 0.379 nan 8.250 nan 0.000 0.477 210 I N 5.629 126.357 120.570 0.263 0.000 2.308 210 I HA 0.072 4.893 4.170 1.084 0.000 0.293 210 I C 0.003 176.372 176.117 0.419 0.000 1.078 210 I CA -0.396 61.080 61.300 0.292 0.000 1.292 210 I CB 0.437 38.562 38.000 0.209 0.000 1.423 210 I HN 0.299 nan 8.210 nan 0.000 0.493 211 V N 9.345 129.443 119.914 0.306 0.000 2.546 211 V HA 0.276 5.047 4.120 1.084 0.000 0.284 211 V C -1.768 174.529 176.094 0.339 0.000 1.050 211 V CA -1.443 61.018 62.300 0.268 0.000 0.981 211 V CB 1.091 33.005 31.823 0.151 0.000 0.990 211 V HN 0.591 nan 8.190 nan 0.000 0.474 212 P HA 0.189 nan 4.420 nan 0.000 0.267 212 P C -0.119 177.271 177.300 0.150 0.000 1.200 212 P CA -0.078 63.155 63.100 0.221 0.000 0.772 212 P CB 0.601 32.240 31.700 -0.103 0.000 0.855 213 R N 0.000 120.595 120.500 0.158 0.000 2.786 213 R HA 0.000 4.990 4.340 1.084 0.000 0.208 213 R CA 0.000 56.158 56.100 0.096 0.000 0.921 213 R CB 0.000 30.355 30.300 0.092 0.000 0.687 213 R HN 0.000 nan 8.270 nan 0.000 0.535