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 3kip_1_P DATA FIRST_RESID 0 DATA SEQUENCE LVKKVLLING PNLNLLGTRX XXXYGTTSLS DIEQAAIEQA KLKNNDSEVL DATA SEQUENCE VFQSNTEGFI IDRIHEAKRQ GVGFVVINAG AYTHTSVGIR DALLGTAIPF DATA SEQUENCE IEVHITNVHQ REPFRHQSYL SDKAVAVICG LGVYGYTAAI EYALNYQL 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 0 L HA 0.000 nan 4.340 nan 0.000 0.249 0 L C 0.000 176.899 176.870 0.048 0.000 1.165 0 L CA 0.000 54.848 54.840 0.013 0.000 0.813 0 L CB 0.000 42.052 42.059 -0.012 0.000 0.961 1 V N 1.853 121.817 119.914 0.083 0.000 2.715 1 V HA 0.148 4.269 4.120 0.001 0.000 0.299 1 V C 0.813 176.943 176.094 0.060 0.000 1.054 1 V CA 0.322 62.688 62.300 0.110 0.000 1.077 1 V CB 1.372 33.306 31.823 0.184 0.000 0.972 1 V HN 0.769 nan 8.190 nan 0.000 0.484 2 K N 2.284 122.721 120.400 0.062 0.000 2.436 2 K HA 0.206 4.526 4.320 0.001 0.000 0.198 2 K C 0.408 177.034 176.600 0.043 0.000 1.174 2 K CA -0.072 56.240 56.287 0.041 0.000 0.951 2 K CB 0.692 33.212 32.500 0.033 0.000 1.040 2 K HN 0.519 nan 8.250 nan 0.000 0.536 3 K N 1.662 122.098 120.400 0.061 0.000 2.463 3 K HA 0.322 4.643 4.320 0.001 0.000 0.255 3 K C -1.507 175.144 176.600 0.085 0.000 0.942 3 K CA -0.451 55.872 56.287 0.060 0.000 0.814 3 K CB 1.777 34.308 32.500 0.051 0.000 1.122 3 K HN -0.241 nan 8.250 nan 0.000 0.425 4 V N 5.021 124.983 119.914 0.080 0.000 2.656 4 V HA 0.456 4.576 4.120 0.001 0.000 0.307 4 V C -1.236 174.919 176.094 0.101 0.000 1.051 4 V CA -1.024 61.344 62.300 0.113 0.000 0.893 4 V CB 1.662 33.531 31.823 0.076 0.000 0.999 4 V HN 0.722 nan 8.190 nan 0.000 0.426 5 L N 5.523 126.819 121.223 0.123 0.000 2.287 5 L HA 0.637 4.978 4.340 0.001 0.000 0.287 5 L C -0.804 176.139 176.870 0.121 0.000 1.022 5 L CA -0.329 54.570 54.840 0.099 0.000 0.814 5 L CB 1.348 43.449 42.059 0.070 0.000 1.217 5 L HN 0.620 nan 8.230 nan 0.000 0.420 6 L N 6.755 128.043 121.223 0.107 0.000 2.278 6 L HA 0.522 4.863 4.340 0.001 0.000 0.287 6 L C -0.718 176.231 176.870 0.132 0.000 1.072 6 L CA 0.416 55.325 54.840 0.116 0.000 0.819 6 L CB 0.366 42.460 42.059 0.059 0.000 1.176 6 L HN 0.571 nan 8.230 nan 0.000 0.435 7 I N 5.040 125.701 120.570 0.151 0.000 2.404 7 I HA 0.362 4.533 4.170 0.001 0.000 0.293 7 I C -0.432 175.780 176.117 0.158 0.000 0.992 7 I CA -0.411 61.001 61.300 0.187 0.000 1.149 7 I CB 1.547 39.641 38.000 0.157 0.000 1.315 7 I HN 0.631 nan 8.210 nan 0.000 0.446 8 N N 3.200 121.977 118.700 0.129 0.000 2.354 8 N HA 0.534 5.275 4.740 0.001 0.000 0.287 8 N C 0.022 175.567 175.510 0.059 0.000 1.016 8 N CA -0.373 52.728 53.050 0.085 0.000 0.871 8 N CB 1.987 40.489 38.487 0.024 0.000 1.299 8 N HN 0.713 nan 8.380 nan 0.000 0.482 9 G N 1.378 110.207 108.800 0.048 0.000 2.531 9 G HA2 0.340 4.301 3.960 0.001 0.000 0.253 9 G HA3 0.340 4.301 3.960 0.001 0.000 0.253 9 G C -2.421 172.434 174.900 -0.076 0.000 1.439 9 G CA -0.998 44.110 45.100 0.013 0.000 1.056 9 G HN 0.306 nan 8.290 nan 0.000 0.555 10 P HA -0.017 nan 4.420 nan 0.000 0.264 10 P C -0.106 177.117 177.300 -0.128 0.000 1.183 10 P CA 0.485 63.454 63.100 -0.218 0.000 0.763 10 P CB 0.702 32.125 31.700 -0.462 0.000 0.807 11 N N 0.435 119.089 118.700 -0.077 0.000 2.921 11 N HA -0.176 4.565 4.740 0.001 0.000 0.205 11 N C 1.181 176.677 175.510 -0.024 0.000 0.945 11 N CA 1.041 54.065 53.050 -0.044 0.000 1.048 11 N CB -1.714 36.749 38.487 -0.039 0.000 0.981 11 N HN 0.382 nan 8.380 nan 0.000 0.590 12 L N 2.171 123.381 121.223 -0.023 0.000 2.450 12 L HA -0.093 4.248 4.340 0.001 0.000 0.224 12 L C 1.938 178.799 176.870 -0.015 0.000 1.149 12 L CA 1.362 56.203 54.840 0.000 0.000 0.816 12 L CB -0.452 41.615 42.059 0.015 0.000 0.932 12 L HN 0.380 nan 8.230 nan 0.000 0.449 13 N N 0.084 118.765 118.700 -0.032 0.000 2.521 13 N HA -0.116 4.625 4.740 0.001 0.000 0.188 13 N C 1.280 176.773 175.510 -0.028 0.000 1.146 13 N CA 0.660 53.686 53.050 -0.039 0.000 0.893 13 N CB 0.078 38.535 38.487 -0.050 0.000 0.975 13 N HN 0.418 nan 8.380 nan 0.000 0.451 14 L N 0.737 121.949 121.223 -0.017 0.000 2.640 14 L HA 0.298 4.639 4.340 0.001 0.000 0.230 14 L C 0.692 177.557 176.870 -0.009 0.000 1.123 14 L CA -0.239 54.593 54.840 -0.013 0.000 0.900 14 L CB 0.110 42.164 42.059 -0.008 0.000 1.146 14 L HN 0.188 nan 8.230 nan 0.000 0.484 15 L N -1.263 119.958 121.223 -0.004 0.000 2.326 15 L HA 0.698 5.039 4.340 0.001 0.000 0.278 15 L C -0.002 176.860 176.870 -0.014 0.000 1.092 15 L CA -0.280 54.560 54.840 0.001 0.000 0.810 15 L CB 1.037 43.111 42.059 0.025 0.000 1.153 15 L HN -0.039 nan 8.230 nan 0.000 0.439 16 G N 1.382 110.168 108.800 -0.023 0.000 2.788 16 G HA2 0.439 4.399 3.960 0.001 0.000 0.327 16 G HA3 0.439 4.399 3.960 0.001 0.000 0.327 16 G C 0.353 175.222 174.900 -0.051 0.000 1.249 16 G CA -0.232 44.850 45.100 -0.030 0.000 1.063 16 G HN 0.811 nan 8.290 nan 0.000 0.497 17 T N -0.539 113.992 114.554 -0.038 0.000 3.223 17 T HA 0.380 4.731 4.350 0.001 0.000 0.259 17 T C 0.839 175.515 174.700 -0.040 0.000 1.015 17 T CA -0.288 61.787 62.100 -0.042 0.000 0.908 17 T CB 0.578 69.429 68.868 -0.028 0.000 1.054 17 T HN 0.373 nan 8.240 nan 0.000 0.567 24 G N 0.693 109.483 108.800 -0.018 0.000 2.425 24 G HA2 0.369 4.330 3.960 0.001 0.000 0.302 24 G HA3 0.369 4.330 3.960 0.001 0.000 0.302 24 G C 0.704 175.548 174.900 -0.094 0.000 1.159 24 G CA 0.126 45.191 45.100 -0.058 0.000 0.865 24 G HN 0.361 nan 8.290 nan 0.000 0.515 25 T N -1.402 113.094 114.554 -0.097 0.000 3.570 25 T HA 0.005 4.356 4.350 0.001 0.000 0.258 25 T C 0.779 175.455 174.700 -0.041 0.000 1.178 25 T CA 0.208 62.260 62.100 -0.079 0.000 1.002 25 T CB -0.770 68.055 68.868 -0.071 0.000 0.993 25 T HN 0.259 nan 8.240 nan 0.000 0.567 26 T N 3.641 118.182 114.554 -0.021 0.000 2.727 26 T HA 0.388 4.739 4.350 0.001 0.000 0.295 26 T C 0.719 175.414 174.700 -0.007 0.000 0.915 26 T CA -0.556 61.543 62.100 -0.003 0.000 1.066 26 T CB 0.552 69.434 68.868 0.024 0.000 0.891 26 T HN 0.647 nan 8.240 nan 0.000 0.516 27 S N 3.453 119.142 115.700 -0.018 0.000 2.632 27 S HA 0.268 4.739 4.470 0.001 0.000 0.267 27 S C 1.409 175.987 174.600 -0.037 0.000 1.276 27 S CA -0.963 57.221 58.200 -0.026 0.000 0.998 27 S CB 0.562 63.744 63.200 -0.031 0.000 0.953 27 S HN 0.458 nan 8.310 nan 0.000 0.547 28 L N 1.567 122.762 121.223 -0.046 0.000 2.127 28 L HA -0.051 4.290 4.340 0.001 0.000 0.211 28 L C 2.494 179.310 176.870 -0.091 0.000 1.089 28 L CA 2.435 57.230 54.840 -0.075 0.000 0.757 28 L CB -1.397 40.620 42.059 -0.069 0.000 0.899 28 L HN 0.944 nan 8.230 nan 0.000 0.434 29 S N -1.212 114.449 115.700 -0.065 0.000 2.387 29 S HA -0.140 4.331 4.470 0.001 0.000 0.226 29 S C 1.666 176.233 174.600 -0.056 0.000 1.026 29 S CA 0.987 59.152 58.200 -0.059 0.000 0.972 29 S CB -0.414 62.760 63.200 -0.044 0.000 0.814 29 S HN 0.585 nan 8.310 nan 0.000 0.477 30 D N 1.794 122.165 120.400 -0.048 0.000 2.092 30 D HA -0.096 4.544 4.640 0.001 0.000 0.193 30 D C 1.934 178.200 176.300 -0.056 0.000 0.994 30 D CA 1.505 55.483 54.000 -0.037 0.000 0.828 30 D CB -0.545 40.243 40.800 -0.021 0.000 0.963 30 D HN 0.464 nan 8.370 nan 0.000 0.450 31 I N 0.931 121.445 120.570 -0.095 0.000 2.118 31 I HA -0.287 3.884 4.170 0.001 0.000 0.241 31 I C 2.433 178.441 176.117 -0.180 0.000 1.070 31 I CA 1.280 62.477 61.300 -0.171 0.000 1.327 31 I CB -0.342 37.463 38.000 -0.324 0.000 1.034 31 I HN 0.007 nan 8.210 nan 0.000 0.405 32 E N 0.345 120.446 120.200 -0.165 0.000 2.033 32 E HA -0.276 4.074 4.350 0.001 0.000 0.199 32 E C 2.315 178.876 176.600 -0.065 0.000 1.011 32 E CA 1.424 57.756 56.400 -0.114 0.000 0.815 32 E CB -0.022 29.625 29.700 -0.088 0.000 0.755 32 E HN 0.355 nan 8.360 nan 0.000 0.451 33 Q N -0.291 119.479 119.800 -0.050 0.000 2.077 33 Q HA -0.204 4.137 4.340 0.001 0.000 0.206 33 Q C 2.136 178.124 176.000 -0.019 0.000 0.989 33 Q CA 1.681 57.467 55.803 -0.028 0.000 0.853 33 Q CB -0.557 28.168 28.738 -0.022 0.000 0.907 33 Q HN 0.330 nan 8.270 nan 0.000 0.418 34 A N 0.672 123.479 122.820 -0.021 0.000 1.933 34 A HA -0.055 4.266 4.320 0.001 0.000 0.218 34 A C 2.312 179.896 177.584 0.000 0.000 1.175 34 A CA 1.873 53.908 52.037 -0.003 0.000 0.628 34 A CB -0.633 18.372 19.000 0.007 0.000 0.814 34 A HN 0.372 nan 8.150 nan 0.000 0.444 35 A N -0.107 122.701 122.820 -0.018 0.000 1.902 35 A HA -0.077 4.244 4.320 0.001 0.000 0.217 35 A C 2.094 179.679 177.584 0.001 0.000 1.181 35 A CA 1.537 53.569 52.037 -0.007 0.000 0.623 35 A CB -0.590 18.394 19.000 -0.028 0.000 0.818 35 A HN 0.466 nan 8.150 nan 0.000 0.443 36 I N -0.175 120.392 120.570 -0.004 0.000 2.127 36 I HA -0.246 3.925 4.170 0.001 0.000 0.241 36 I C 2.447 178.567 176.117 0.006 0.000 1.075 36 I CA 1.495 62.796 61.300 0.002 0.000 1.334 36 I CB -0.283 37.716 38.000 -0.000 0.000 1.040 36 I HN 0.259 nan 8.210 nan 0.000 0.405 37 E N 0.281 120.484 120.200 0.005 0.000 2.160 37 E HA -0.297 4.054 4.350 0.001 0.000 0.195 37 E C 2.047 178.655 176.600 0.012 0.000 0.991 37 E CA 1.150 57.556 56.400 0.008 0.000 0.810 37 E CB -0.366 29.340 29.700 0.009 0.000 0.742 37 E HN 0.582 nan 8.360 nan 0.000 0.466 38 Q N -0.021 119.787 119.800 0.014 0.000 2.030 38 Q HA -0.151 4.189 4.340 0.001 0.000 0.204 38 Q C 2.110 178.117 176.000 0.012 0.000 0.986 38 Q CA 1.656 57.469 55.803 0.017 0.000 0.843 38 Q CB -0.078 28.672 28.738 0.020 0.000 0.904 38 Q HN 0.257 nan 8.270 nan 0.000 0.420 39 A N 1.050 123.876 122.820 0.009 0.000 1.877 39 A HA -0.199 4.122 4.320 0.001 0.000 0.216 39 A C 1.930 179.519 177.584 0.007 0.000 1.186 39 A CA 1.608 53.649 52.037 0.006 0.000 0.620 39 A CB -0.408 18.597 19.000 0.009 0.000 0.822 39 A HN 0.263 nan 8.150 nan 0.000 0.443 40 K N -1.062 119.343 120.400 0.008 0.000 2.211 40 K HA -0.090 4.230 4.320 0.001 0.000 0.204 40 K C 1.061 177.666 176.600 0.008 0.000 1.047 40 K CA 1.081 57.372 56.287 0.008 0.000 0.935 40 K CB -0.271 32.234 32.500 0.008 0.000 0.728 40 K HN 0.402 nan 8.250 nan 0.000 0.452 41 L N 1.136 122.364 121.223 0.009 0.000 2.779 41 L HA 0.023 4.364 4.340 0.001 0.000 0.239 41 L C 0.194 177.069 176.870 0.008 0.000 1.245 41 L CA 0.904 55.750 54.840 0.009 0.000 1.064 41 L CB -0.067 42.000 42.059 0.012 0.000 1.350 41 L HN -0.107 nan 8.230 nan 0.000 0.455 42 K N -0.845 119.558 120.400 0.006 0.000 2.501 42 K HA 0.213 4.534 4.320 0.001 0.000 0.204 42 K C 0.653 177.255 176.600 0.003 0.000 1.067 42 K CA -0.118 56.171 56.287 0.004 0.000 1.060 42 K CB 0.357 32.857 32.500 0.001 0.000 0.873 42 K HN 0.130 nan 8.250 nan 0.000 0.540 43 N N 2.459 121.161 118.700 0.004 0.000 2.809 43 N HA -0.194 4.547 4.740 0.001 0.000 0.244 43 N C -0.569 174.943 175.510 0.004 0.000 1.018 43 N CA 1.649 54.702 53.050 0.004 0.000 0.917 43 N CB -0.990 37.499 38.487 0.003 0.000 1.130 43 N HN 0.567 nan 8.380 nan 0.000 0.591 44 N N -0.006 118.697 118.700 0.004 0.000 2.610 44 N HA 0.141 4.882 4.740 0.001 0.000 0.307 44 N C -1.081 174.433 175.510 0.007 0.000 1.813 44 N CA 0.263 53.316 53.050 0.005 0.000 0.901 44 N CB -0.091 38.397 38.487 0.003 0.000 1.354 44 N HN 0.031 nan 8.380 nan 0.000 0.491 45 D N -0.516 119.889 120.400 0.008 0.000 2.686 45 D HA -0.162 4.479 4.640 0.001 0.000 0.235 45 D C -0.832 175.476 176.300 0.013 0.000 1.160 45 D CA 0.918 54.924 54.000 0.010 0.000 0.645 45 D CB -1.686 39.120 40.800 0.011 0.000 1.039 45 D HN 0.373 nan 8.370 nan 0.000 0.423 46 S N -0.162 115.545 115.700 0.011 0.000 2.651 46 S HA 0.610 5.081 4.470 0.001 0.000 0.291 46 S C 0.059 174.668 174.600 0.015 0.000 1.141 46 S CA -0.647 57.561 58.200 0.013 0.000 1.027 46 S CB 2.745 65.949 63.200 0.008 0.000 1.043 46 S HN 0.276 nan 8.310 nan 0.000 0.530 47 E N 0.894 121.105 120.200 0.019 0.000 2.388 47 E HA 0.365 4.716 4.350 0.001 0.000 0.289 47 E C -2.029 174.588 176.600 0.027 0.000 0.944 47 E CA -0.348 56.065 56.400 0.021 0.000 0.792 47 E CB 1.633 31.347 29.700 0.023 0.000 1.239 47 E HN 0.347 nan 8.360 nan 0.000 0.412 48 V N 5.167 125.096 119.914 0.025 0.000 2.384 48 V HA 0.396 4.517 4.120 0.001 0.000 0.287 48 V C 0.047 176.161 176.094 0.035 0.000 1.020 48 V CA -0.566 61.754 62.300 0.033 0.000 0.850 48 V CB 1.202 33.041 31.823 0.026 0.000 0.987 48 V HN 0.572 nan 8.190 nan 0.000 0.436 49 L N 5.627 126.876 121.223 0.045 0.000 2.399 49 L HA 0.699 5.040 4.340 0.001 0.000 0.266 49 L C -0.077 176.830 176.870 0.062 0.000 1.114 49 L CA -0.674 54.194 54.840 0.047 0.000 0.804 49 L CB 1.698 43.784 42.059 0.045 0.000 1.146 49 L HN 0.566 nan 8.230 nan 0.000 0.451 50 V N -0.606 119.350 119.914 0.072 0.000 2.864 50 V HA 0.691 4.812 4.120 0.001 0.000 0.314 50 V C -1.042 175.164 176.094 0.187 0.000 1.073 50 V CA -0.807 61.547 62.300 0.090 0.000 0.956 50 V CB 2.017 33.859 31.823 0.031 0.000 1.023 50 V HN 0.602 nan 8.190 nan 0.000 0.435 51 F N 1.479 121.426 119.950 -0.005 0.000 2.650 51 F HA 0.703 5.230 4.527 0.001 0.000 0.310 51 F C -0.966 174.839 175.800 0.008 0.000 1.112 51 F CA -0.102 57.899 58.000 0.003 0.000 0.986 51 F CB 1.990 40.997 39.000 0.011 0.000 1.285 51 F HN 0.868 nan 8.300 nan 0.000 0.440 52 Q N 3.431 122.767 119.800 -0.773 0.000 2.418 52 Q HA 0.691 5.032 4.340 0.001 0.000 0.282 52 Q C -1.953 173.621 176.000 -0.711 0.000 1.044 52 Q CA -0.451 55.050 55.803 -0.502 0.000 0.813 52 Q CB 2.566 31.156 28.738 -0.246 0.000 1.428 52 Q HN 0.843 nan 8.270 nan 0.000 0.402 53 S N 1.184 116.714 115.700 -0.283 0.000 2.597 53 S HA 0.383 4.854 4.470 0.001 0.000 0.274 53 S C -0.796 173.821 174.600 0.028 0.000 1.132 53 S CA -0.419 57.725 58.200 -0.094 0.000 0.835 53 S CB 0.844 64.109 63.200 0.108 0.000 1.092 53 S HN 0.700 nan 8.310 nan 0.000 0.457 54 N N 0.916 119.646 118.700 0.049 0.000 2.280 54 N HA 0.132 4.873 4.740 0.001 0.000 0.192 54 N C -0.388 175.210 175.510 0.146 0.000 1.109 54 N CA 0.358 53.432 53.050 0.039 0.000 0.855 54 N CB 0.617 39.106 38.487 0.003 0.000 0.974 54 N HN 0.433 nan 8.380 nan 0.000 0.482 55 T N 0.945 115.562 114.554 0.105 0.000 2.753 55 T HA 0.112 4.463 4.350 0.001 0.000 0.297 55 T C 1.208 175.891 174.700 -0.028 0.000 0.981 55 T CA -0.397 61.644 62.100 -0.099 0.000 0.956 55 T CB 2.202 70.671 68.868 -0.665 0.000 0.936 55 T HN 0.113 nan 8.240 nan 0.000 0.463 56 E N 3.446 123.586 120.200 -0.099 0.000 2.132 56 E HA -0.275 4.076 4.350 0.001 0.000 0.218 56 E C 2.260 178.744 176.600 -0.192 0.000 1.058 56 E CA 2.004 58.186 56.400 -0.364 0.000 0.882 56 E CB -0.281 28.992 29.700 -0.712 0.000 0.774 56 E HN 0.838 nan 8.360 nan 0.000 0.467 57 G N -0.410 108.249 108.800 -0.234 0.000 2.432 57 G HA2 -0.230 3.731 3.960 0.001 0.000 0.219 57 G HA3 -0.230 3.731 3.960 0.001 0.000 0.219 57 G C 1.197 176.143 174.900 0.077 0.000 1.135 57 G CA 0.706 45.731 45.100 -0.124 0.000 0.767 57 G HN 0.208 nan 8.290 nan 0.000 0.550 58 F N 0.744 120.694 119.950 -0.001 0.000 2.325 58 F HA 0.224 4.752 4.527 0.001 0.000 0.299 58 F C 2.542 178.365 175.800 0.038 0.000 1.090 58 F CA -0.506 57.524 58.000 0.051 0.000 1.392 58 F CB -0.561 38.537 39.000 0.164 0.000 1.053 58 F HN 0.119 nan 8.300 nan 0.000 0.521 59 I N -0.485 120.237 120.570 0.253 0.000 2.286 59 I HA -0.259 3.912 4.170 0.001 0.000 0.245 59 I C 2.349 178.413 176.117 -0.088 0.000 1.104 59 I CA 1.111 62.493 61.300 0.136 0.000 1.397 59 I CB -0.442 37.671 38.000 0.188 0.000 1.072 59 I HN -0.010 nan 8.210 nan 0.000 0.417 60 I N 0.986 121.484 120.570 -0.121 0.000 2.208 60 I HA -0.315 3.856 4.170 0.001 0.000 0.245 60 I C 2.048 177.865 176.117 -0.501 0.000 1.097 60 I CA 1.431 62.564 61.300 -0.278 0.000 1.363 60 I CB -0.503 37.350 38.000 -0.244 0.000 1.051 60 I HN 0.272 nan 8.210 nan 0.000 0.413 61 D N 0.418 120.629 120.400 -0.315 0.000 2.178 61 D HA -0.208 4.432 4.640 0.001 0.000 0.201 61 D C 2.176 178.304 176.300 -0.287 0.000 0.980 61 D CA 1.005 54.821 54.000 -0.306 0.000 0.842 61 D CB -0.289 40.443 40.800 -0.113 0.000 0.948 61 D HN 0.150 nan 8.370 nan 0.000 0.472 62 R N 0.980 121.276 120.500 -0.340 0.000 2.090 62 R HA 0.039 4.380 4.340 0.001 0.000 0.228 62 R C 2.222 178.357 176.300 -0.274 0.000 1.110 62 R CA 0.584 56.413 56.100 -0.453 0.000 0.973 62 R CB -0.724 28.984 30.300 -0.987 0.000 0.869 62 R HN 0.188 nan 8.270 nan 0.000 0.440 63 I N -0.540 119.898 120.570 -0.221 0.000 2.252 63 I HA -0.279 3.892 4.170 0.001 0.000 0.245 63 I C 1.901 178.044 176.117 0.043 0.000 1.102 63 I CA 1.536 62.782 61.300 -0.090 0.000 1.385 63 I CB -0.338 37.617 38.000 -0.075 0.000 1.064 63 I HN 0.354 nan 8.210 nan 0.000 0.414 64 H N -0.300 118.719 119.070 -0.085 0.000 2.319 64 H HA -0.225 4.332 4.556 0.001 0.000 0.299 64 H C 2.146 177.436 175.328 -0.063 0.000 1.092 64 H CA 1.195 57.205 56.048 -0.063 0.000 1.302 64 H CB -0.012 29.720 29.762 -0.051 0.000 1.373 64 H HN 0.201 nan 8.280 nan 0.000 0.497 65 E N 1.429 121.646 120.200 0.029 0.000 2.160 65 E HA -0.157 4.194 4.350 0.001 0.000 0.195 65 E C 2.268 178.858 176.600 -0.017 0.000 0.991 65 E CA 1.111 57.500 56.400 -0.017 0.000 0.810 65 E CB -0.232 29.427 29.700 -0.070 0.000 0.742 65 E HN 0.453 nan 8.360 nan 0.000 0.466 66 A N 0.499 123.304 122.820 -0.026 0.000 1.877 66 A HA -0.199 4.122 4.320 0.001 0.000 0.216 66 A C 2.138 179.727 177.584 0.008 0.000 1.186 66 A CA 2.007 54.036 52.037 -0.012 0.000 0.620 66 A CB -0.577 18.413 19.000 -0.017 0.000 0.822 66 A HN 0.185 nan 8.150 nan 0.000 0.443 67 K N 0.071 120.481 120.400 0.016 0.000 2.020 67 K HA -0.135 4.186 4.320 0.001 0.000 0.212 67 K C 2.100 178.705 176.600 0.008 0.000 1.050 67 K CA 1.942 58.236 56.287 0.012 0.000 0.929 67 K CB -0.433 32.069 32.500 0.003 0.000 0.714 67 K HN 0.410 nan 8.250 nan 0.000 0.443 68 R N -0.192 120.312 120.500 0.006 0.000 2.133 68 R HA -0.195 4.146 4.340 0.001 0.000 0.247 68 R C 2.358 178.661 176.300 0.005 0.000 1.151 68 R CA 2.067 58.169 56.100 0.003 0.000 0.971 68 R CB -0.175 30.126 30.300 0.002 0.000 0.866 68 R HN 0.368 nan 8.270 nan 0.000 0.447 69 Q N -1.651 118.152 119.800 0.006 0.000 2.424 69 Q HA 0.048 4.389 4.340 0.001 0.000 0.204 69 Q C 0.699 176.709 176.000 0.016 0.000 0.933 69 Q CA 0.768 56.576 55.803 0.008 0.000 0.929 69 Q CB 0.888 29.629 28.738 0.005 0.000 1.037 69 Q HN 0.526 nan 8.270 nan 0.000 0.511 70 G N -0.363 108.449 108.800 0.020 0.000 2.157 70 G HA2 -0.223 3.738 3.960 0.001 0.000 0.239 70 G HA3 -0.223 3.738 3.960 0.001 0.000 0.239 70 G C -0.056 174.868 174.900 0.040 0.000 0.982 70 G CA 0.067 45.184 45.100 0.028 0.000 0.650 70 G HN 0.199 nan 8.290 nan 0.000 0.527 71 V N 0.719 120.657 119.914 0.039 0.000 2.617 71 V HA 0.389 4.509 4.120 0.001 0.000 0.304 71 V C 1.751 177.890 176.094 0.075 0.000 1.040 71 V CA 1.718 64.052 62.300 0.058 0.000 1.149 71 V CB 1.301 33.154 31.823 0.050 0.000 0.914 71 V HN 0.719 nan 8.190 nan 0.000 0.487 72 G N 3.725 112.592 108.800 0.111 0.000 3.044 72 G HA2 0.260 4.221 3.960 0.001 0.000 0.223 72 G HA3 0.260 4.221 3.960 0.001 0.000 0.223 72 G C -0.278 174.745 174.900 0.205 0.000 1.123 72 G CA 0.154 45.338 45.100 0.140 0.000 0.765 72 G HN 0.479 nan 8.290 nan 0.000 0.546 73 F N -0.354 119.614 119.950 0.031 0.000 2.678 73 F HA 0.599 5.127 4.527 0.002 0.000 0.308 73 F C -1.481 174.344 175.800 0.040 0.000 1.118 73 F CA -1.057 56.946 58.000 0.006 0.000 0.959 73 F CB 2.002 40.986 39.000 -0.027 0.000 1.305 73 F HN -0.149 nan 8.300 nan 0.000 0.443 74 V N 4.265 124.368 119.914 0.314 0.000 2.656 74 V HA 0.591 4.711 4.120 0.001 0.000 0.307 74 V C -1.136 175.203 176.094 0.407 0.000 1.051 74 V CA -0.878 61.589 62.300 0.278 0.000 0.893 74 V CB 1.938 33.834 31.823 0.122 0.000 0.999 74 V HN 0.539 nan 8.190 nan 0.000 0.426 75 V N 6.238 126.336 119.914 0.306 0.000 2.357 75 V HA 0.549 4.670 4.120 0.001 0.000 0.284 75 V C -0.320 175.900 176.094 0.210 0.000 1.018 75 V CA -0.380 62.081 62.300 0.269 0.000 0.841 75 V CB 1.456 33.416 31.823 0.228 0.000 0.991 75 V HN 0.735 nan 8.190 nan 0.000 0.437 76 I N 4.505 125.178 120.570 0.171 0.000 2.498 76 I HA 0.588 4.759 4.170 0.001 0.000 0.290 76 I C -0.714 175.430 176.117 0.045 0.000 1.032 76 I CA -0.381 60.983 61.300 0.106 0.000 1.073 76 I CB 1.941 39.951 38.000 0.017 0.000 1.251 76 I HN 0.597 nan 8.210 nan 0.000 0.426 77 N N 5.989 124.732 118.700 0.072 0.000 2.626 77 N HA 0.411 5.152 4.740 0.001 0.000 0.242 77 N C 0.069 175.579 175.510 0.000 0.000 1.005 77 N CA -0.258 52.778 53.050 -0.024 0.000 0.905 77 N CB 1.779 40.316 38.487 0.085 0.000 1.128 77 N HN 0.736 nan 8.380 nan 0.000 0.512 78 A N 2.284 125.077 122.820 -0.046 0.000 2.235 78 A HA 0.379 4.699 4.320 0.001 0.000 0.208 78 A C 1.422 178.996 177.584 -0.015 0.000 1.172 78 A CA 0.640 52.684 52.037 0.013 0.000 0.786 78 A CB -0.927 18.090 19.000 0.029 0.000 0.804 78 A HN 0.927 nan 8.150 nan 0.000 0.479 79 G N -0.434 108.356 108.800 -0.018 0.000 2.614 79 G HA2 -0.167 3.794 3.960 0.001 0.000 0.303 79 G HA3 -0.167 3.794 3.960 0.001 0.000 0.303 79 G C 1.449 176.339 174.900 -0.016 0.000 1.270 79 G CA 1.359 46.457 45.100 -0.004 0.000 0.988 79 G HN 1.455 nan 8.290 nan 0.000 0.551 80 A N -1.792 120.997 122.820 -0.051 0.000 1.940 80 A HA 0.054 4.375 4.320 0.001 0.000 0.219 80 A C 2.183 179.830 177.584 0.106 0.000 1.176 80 A CA 2.599 54.683 52.037 0.079 0.000 0.631 80 A CB -0.603 18.414 19.000 0.029 0.000 0.814 80 A HN 0.921 nan 8.150 nan 0.000 0.446 81 Y N 1.417 121.739 120.300 0.036 0.000 2.446 81 Y HA -0.170 4.381 4.550 0.001 0.000 0.287 81 Y C 2.713 178.603 175.900 -0.017 0.000 1.159 81 Y CA 0.948 59.056 58.100 0.014 0.000 1.297 81 Y CB -1.924 36.535 38.460 -0.002 0.000 0.974 81 Y HN 0.341 nan 8.280 nan 0.000 0.557 82 T N -0.934 113.616 114.554 -0.007 0.000 2.699 82 T HA -0.207 4.144 4.350 0.001 0.000 0.268 82 T C 1.264 175.941 174.700 -0.038 0.000 1.036 82 T CA 1.981 64.014 62.100 -0.110 0.000 1.147 82 T CB -0.309 68.361 68.868 -0.330 0.000 0.862 82 T HN 0.547 nan 8.240 nan 0.000 0.446 83 H N 0.304 119.547 119.070 0.288 0.000 2.553 83 H HA 0.237 4.794 4.556 0.001 0.000 0.265 83 H C 2.144 177.698 175.328 0.375 0.000 0.964 83 H CA 1.367 57.578 56.048 0.272 0.000 1.156 83 H CB 0.105 30.026 29.762 0.266 0.000 1.411 83 H HN 0.573 nan 8.280 nan 0.000 0.558 84 T N -3.401 111.411 114.554 0.431 0.000 3.009 84 T HA 0.093 4.444 4.350 0.001 0.000 0.267 84 T C 0.834 175.586 174.700 0.087 0.000 0.942 84 T CA -0.241 62.050 62.100 0.318 0.000 0.883 84 T CB 0.081 69.092 68.868 0.238 0.000 1.192 84 T HN 0.039 nan 8.240 nan 0.000 0.524 85 S N 1.558 117.292 115.700 0.058 0.000 2.543 85 S HA 0.452 4.923 4.470 0.001 0.000 0.299 85 S C 1.127 175.564 174.600 -0.272 0.000 1.125 85 S CA -0.583 57.521 58.200 -0.159 0.000 1.098 85 S CB 0.270 63.366 63.200 -0.173 0.000 1.063 85 S HN 0.239 nan 8.310 nan 0.000 0.493 86 V N 5.250 124.860 119.914 -0.507 0.000 2.626 86 V HA -0.029 4.092 4.120 0.001 0.000 0.252 86 V C 2.628 178.585 176.094 -0.229 0.000 1.067 86 V CA 2.064 64.086 62.300 -0.462 0.000 1.081 86 V CB -1.188 30.330 31.823 -0.509 0.000 0.686 86 V HN 0.857 nan 8.190 nan 0.000 0.468 87 G N 0.534 109.205 108.800 -0.215 0.000 2.491 87 G HA2 -0.287 3.674 3.960 0.001 0.000 0.218 87 G HA3 -0.287 3.674 3.960 0.001 0.000 0.218 87 G C 1.553 176.375 174.900 -0.130 0.000 1.180 87 G CA 1.343 46.348 45.100 -0.158 0.000 0.774 87 G HN 0.499 nan 8.290 nan 0.000 0.562 88 I N 0.361 120.843 120.570 -0.146 0.000 2.286 88 I HA -0.135 4.036 4.170 0.001 0.000 0.248 88 I C 2.823 178.860 176.117 -0.134 0.000 1.115 88 I CA 1.159 62.381 61.300 -0.130 0.000 1.392 88 I CB -0.225 37.708 38.000 -0.111 0.000 1.065 88 I HN 0.152 nan 8.210 nan 0.000 0.418 89 R N 1.139 121.579 120.500 -0.100 0.000 2.080 89 R HA -0.224 4.117 4.340 0.001 0.000 0.236 89 R C 1.713 177.991 176.300 -0.037 0.000 1.137 89 R CA 2.306 58.373 56.100 -0.054 0.000 0.943 89 R CB -0.289 30.031 30.300 0.032 0.000 0.846 89 R HN 0.235 nan 8.270 nan 0.000 0.431 90 D N 0.184 120.562 120.400 -0.036 0.000 2.219 90 D HA -0.059 4.582 4.640 0.001 0.000 0.205 90 D C 1.649 177.953 176.300 0.007 0.000 0.970 90 D CA 1.262 55.255 54.000 -0.012 0.000 0.851 90 D CB -0.076 40.710 40.800 -0.022 0.000 0.943 90 D HN 0.428 nan 8.370 nan 0.000 0.488 91 A N 0.194 123.019 122.820 0.009 0.000 1.898 91 A HA -0.091 4.230 4.320 0.001 0.000 0.216 91 A C 2.253 179.853 177.584 0.027 0.000 1.181 91 A CA 0.808 52.896 52.037 0.084 0.000 0.620 91 A CB -0.634 18.415 19.000 0.082 0.000 0.819 91 A HN 0.213 nan 8.150 nan 0.000 0.442 92 L N -0.663 120.527 121.223 -0.055 0.000 2.056 92 L HA -0.147 4.194 4.340 0.001 0.000 0.207 92 L C 2.514 179.408 176.870 0.039 0.000 1.078 92 L CA 1.008 55.812 54.840 -0.061 0.000 0.749 92 L CB -0.539 41.347 42.059 -0.288 0.000 0.901 92 L HN 0.348 nan 8.230 nan 0.000 0.433 93 L N -0.587 120.667 121.223 0.051 0.000 2.056 93 L HA -0.071 4.270 4.340 0.001 0.000 0.207 93 L C 2.703 179.588 176.870 0.026 0.000 1.078 93 L CA 1.203 56.079 54.840 0.061 0.000 0.749 93 L CB -1.195 40.900 42.059 0.061 0.000 0.901 93 L HN 0.305 nan 8.230 nan 0.000 0.433 94 G N -0.139 108.665 108.800 0.007 0.000 2.450 94 G HA2 -0.261 3.700 3.960 0.001 0.000 0.220 94 G HA3 -0.261 3.700 3.960 0.001 0.000 0.220 94 G C 1.573 176.448 174.900 -0.041 0.000 1.130 94 G CA 1.446 46.531 45.100 -0.025 0.000 0.760 94 G HN 0.471 nan 8.290 nan 0.000 0.557 95 T N -3.044 111.497 114.554 -0.021 0.000 3.060 95 T HA 0.506 4.857 4.350 0.001 0.000 0.249 95 T C 1.584 176.284 174.700 0.000 0.000 1.079 95 T CA 0.943 63.030 62.100 -0.021 0.000 1.013 95 T CB 0.250 69.117 68.868 -0.001 0.000 0.975 95 T HN 1.372 nan 8.240 nan 0.000 0.518 96 A N 0.862 123.690 122.820 0.014 0.000 2.847 96 A HA -0.140 4.181 4.320 0.001 0.000 0.263 96 A C 0.269 177.862 177.584 0.016 0.000 1.391 96 A CA 0.655 52.705 52.037 0.021 0.000 0.866 96 A CB -2.777 16.233 19.000 0.017 0.000 1.057 96 A HN 0.718 nan 8.150 nan 0.000 0.673 97 I N 0.832 121.412 120.570 0.016 0.000 2.416 97 I HA 0.293 4.464 4.170 0.001 0.000 0.288 97 I C -1.731 174.354 176.117 -0.054 0.000 1.051 97 I CA -1.980 59.310 61.300 -0.016 0.000 1.375 97 I CB 0.669 38.667 38.000 -0.002 0.000 1.407 97 I HN 0.080 nan 8.210 nan 0.000 0.516 98 P HA 0.197 nan 4.420 nan 0.000 0.269 98 P C -1.006 175.803 177.300 -0.819 0.000 1.215 98 P CA 0.041 62.783 63.100 -0.595 0.000 0.780 98 P CB 0.408 31.514 31.700 -0.989 0.000 0.898 99 F N -0.559 118.927 119.950 -0.773 0.000 2.668 99 F HA 0.700 5.227 4.527 0.001 0.000 0.309 99 F C -1.650 174.057 175.800 -0.154 0.000 1.117 99 F CA -1.295 56.417 58.000 -0.480 0.000 0.951 99 F CB 0.924 39.803 39.000 -0.202 0.000 1.323 99 F HN 0.035 nan 8.300 nan 0.000 0.451 100 I N 1.517 122.248 120.570 0.268 0.000 2.530 100 I HA 0.384 4.555 4.170 0.001 0.000 0.297 100 I C -0.882 175.369 176.117 0.223 0.000 1.011 100 I CA -0.730 60.666 61.300 0.160 0.000 1.107 100 I CB 2.108 40.209 38.000 0.167 0.000 1.285 100 I HN 0.781 nan 8.210 nan 0.000 0.436 101 E N 5.357 125.630 120.200 0.122 0.000 2.151 101 E HA 0.542 4.892 4.350 0.001 0.000 0.275 101 E C -1.755 174.772 176.600 -0.121 0.000 0.936 101 E CA -0.529 55.897 56.400 0.043 0.000 0.777 101 E CB 1.976 31.733 29.700 0.095 0.000 1.108 101 E HN 0.339 nan 8.360 nan 0.000 0.401 102 V N 5.118 124.873 119.914 -0.265 0.000 2.555 102 V HA 0.357 4.478 4.120 0.001 0.000 0.302 102 V C -0.692 175.092 176.094 -0.517 0.000 1.038 102 V CA -0.737 61.345 62.300 -0.364 0.000 0.887 102 V CB 1.841 33.361 31.823 -0.505 0.000 0.991 102 V HN 0.703 nan 8.190 nan 0.000 0.434 103 H N 4.488 123.461 119.070 -0.162 0.000 2.689 103 H HA 0.464 5.021 4.556 0.002 0.000 0.346 103 H C 0.678 175.936 175.328 -0.117 0.000 1.037 103 H CA -0.475 55.507 56.048 -0.109 0.000 1.234 103 H CB 2.368 32.090 29.762 -0.067 0.000 1.572 103 H HN 0.498 nan 8.280 nan 0.000 0.524 104 I N 1.248 121.838 120.570 0.032 0.000 2.226 104 I HA -0.171 3.999 4.170 0.001 0.000 0.245 104 I C 1.338 177.488 176.117 0.055 0.000 1.100 104 I CA 1.265 62.585 61.300 0.032 0.000 1.374 104 I CB 0.111 38.170 38.000 0.098 0.000 1.057 104 I HN 0.498 nan 8.210 nan 0.000 0.413 105 T N -2.270 112.321 114.554 0.062 0.000 2.948 105 T HA 0.184 4.535 4.350 0.001 0.000 0.285 105 T C -0.034 174.667 174.700 0.002 0.000 1.019 105 T CA -0.799 61.322 62.100 0.035 0.000 1.013 105 T CB 1.408 70.292 68.868 0.027 0.000 1.117 105 T HN 0.147 nan 8.240 nan 0.000 0.533 106 N N 1.099 119.791 118.700 -0.013 0.000 2.508 106 N HA 0.126 4.867 4.740 0.001 0.000 0.253 106 N C 1.161 176.600 175.510 -0.118 0.000 1.145 106 N CA -0.421 52.602 53.050 -0.045 0.000 0.973 106 N CB 0.405 38.892 38.487 0.000 0.000 1.305 106 N HN 0.440 nan 8.380 nan 0.000 0.506 107 V N 3.426 123.187 119.914 -0.255 0.000 2.439 107 V HA -0.272 3.849 4.120 0.001 0.000 0.253 107 V C 1.765 177.668 176.094 -0.317 0.000 1.074 107 V CA 1.571 63.652 62.300 -0.365 0.000 1.076 107 V CB -0.789 30.656 31.823 -0.630 0.000 0.664 107 V HN 0.790 nan 8.190 nan 0.000 0.461 108 H N -0.760 118.246 119.070 -0.106 0.000 2.521 108 H HA -0.102 4.455 4.556 0.001 0.000 0.286 108 H C 2.316 177.574 175.328 -0.116 0.000 1.034 108 H CA 1.176 57.081 56.048 -0.239 0.000 1.278 108 H CB -0.053 29.517 29.762 -0.320 0.000 1.386 108 H HN 0.542 nan 8.280 nan 0.000 0.567 109 Q N 0.392 120.200 119.800 0.013 0.000 2.224 109 Q HA -0.011 4.330 4.340 0.001 0.000 0.203 109 Q C 1.175 177.188 176.000 0.022 0.000 0.970 109 Q CA 0.701 56.513 55.803 0.014 0.000 0.865 109 Q CB 0.397 29.129 28.738 -0.009 0.000 0.922 109 Q HN 0.336 nan 8.270 nan 0.000 0.445 110 R N 0.186 120.686 120.500 -0.001 0.000 2.542 110 R HA 0.173 4.514 4.340 0.001 0.000 0.227 110 R C -0.300 175.897 176.300 -0.172 0.000 1.257 110 R CA -0.650 55.390 56.100 -0.100 0.000 1.053 110 R CB 0.389 30.586 30.300 -0.172 0.000 1.463 110 R HN 0.010 nan 8.270 nan 0.000 0.550 111 E N 1.435 121.411 120.200 -0.374 0.000 2.413 111 E HA -0.026 4.325 4.350 0.001 0.000 0.263 111 E C -1.844 174.283 176.600 -0.789 0.000 1.015 111 E CA -0.818 55.294 56.400 -0.479 0.000 0.916 111 E CB 0.156 29.530 29.700 -0.543 0.000 0.947 111 E HN 0.261 nan 8.360 nan 0.000 0.440 112 P HA -0.271 nan 4.420 nan 0.000 0.219 112 P C 1.056 177.954 177.300 -0.670 0.000 1.161 112 P CA 1.514 64.152 63.100 -0.770 0.000 0.909 112 P CB -0.162 31.388 31.700 -0.249 0.000 0.793 113 F N -0.141 119.596 119.950 -0.355 0.000 2.323 113 F HA -0.164 4.364 4.527 0.001 0.000 0.301 113 F C 1.618 177.173 175.800 -0.409 0.000 1.060 113 F CA 1.118 58.947 58.000 -0.285 0.000 1.398 113 F CB -1.301 37.585 39.000 -0.189 0.000 1.075 113 F HN -0.144 nan 8.300 nan 0.000 0.540 114 R N -0.341 119.568 120.500 -0.985 0.000 2.300 114 R HA 0.101 4.442 4.340 0.001 0.000 0.199 114 R C 1.230 177.341 176.300 -0.316 0.000 0.920 114 R CA 0.668 56.180 56.100 -0.979 0.000 1.046 114 R CB -0.642 29.077 30.300 -0.968 0.000 0.984 114 R HN 0.556 nan 8.270 nan 0.000 0.493 115 H N -0.103 118.838 119.070 -0.216 0.000 2.547 115 H HA 0.058 4.615 4.556 0.001 0.000 0.272 115 H C 0.166 175.524 175.328 0.050 0.000 0.989 115 H CA -0.161 55.873 56.048 -0.022 0.000 1.214 115 H CB 0.318 30.117 29.762 0.062 0.000 1.389 115 H HN -0.071 nan 8.280 nan 0.000 0.577 116 Q N 1.304 121.180 119.800 0.126 0.000 2.256 116 Q HA 0.292 4.633 4.340 0.001 0.000 0.254 116 Q C -0.279 175.819 176.000 0.162 0.000 0.916 116 Q CA -0.314 55.541 55.803 0.087 0.000 0.932 116 Q CB 2.023 30.762 28.738 0.003 0.000 1.207 116 Q HN 0.161 nan 8.270 nan 0.000 0.426 117 S N 1.788 117.526 115.700 0.064 0.000 2.542 117 S HA 0.481 4.952 4.470 0.001 0.000 0.293 117 S C -0.493 174.075 174.600 -0.054 0.000 1.089 117 S CA -0.463 57.782 58.200 0.075 0.000 0.961 117 S CB 0.590 63.881 63.200 0.151 0.000 1.062 117 S HN 0.536 nan 8.310 nan 0.000 0.483 118 Y N 3.149 123.515 120.300 0.111 0.000 2.466 118 Y HA 0.356 4.907 4.550 0.001 0.000 0.272 118 Y C 1.316 177.275 175.900 0.098 0.000 1.169 118 Y CA 0.201 58.355 58.100 0.090 0.000 1.285 118 Y CB 0.066 38.562 38.460 0.061 0.000 1.078 118 Y HN 0.537 nan 8.280 nan 0.000 0.523 119 L N -2.397 118.969 121.223 0.239 0.000 2.425 119 L HA 0.005 4.346 4.340 0.001 0.000 0.215 119 L C 2.137 179.187 176.870 0.300 0.000 1.065 119 L CA 0.390 55.403 54.840 0.289 0.000 0.842 119 L CB -0.406 41.806 42.059 0.255 0.000 1.033 119 L HN -0.077 nan 8.230 nan 0.000 0.474 120 S N 0.791 116.610 115.700 0.198 0.000 2.400 120 S HA -0.175 4.296 4.470 0.001 0.000 0.232 120 S C 1.485 176.134 174.600 0.081 0.000 1.025 120 S CA 1.683 59.964 58.200 0.135 0.000 0.993 120 S CB -0.398 62.877 63.200 0.125 0.000 0.808 120 S HN 0.600 nan 8.310 nan 0.000 0.478 121 D N 0.237 120.691 120.400 0.090 0.000 2.363 121 D HA -0.041 4.600 4.640 0.001 0.000 0.220 121 D C 1.144 177.468 176.300 0.039 0.000 0.994 121 D CA 0.560 54.593 54.000 0.055 0.000 0.890 121 D CB 0.021 40.854 40.800 0.056 0.000 0.906 121 D HN 0.217 nan 8.370 nan 0.000 0.530 122 K N 0.152 120.593 120.400 0.067 0.000 2.373 122 K HA 0.329 4.650 4.320 0.001 0.000 0.200 122 K C 0.665 177.086 176.600 -0.298 0.000 1.054 122 K CA -0.183 56.117 56.287 0.020 0.000 1.065 122 K CB 1.304 33.932 32.500 0.213 0.000 0.886 122 K HN 0.147 nan 8.250 nan 0.000 0.546 123 A N 0.901 123.477 122.820 -0.407 0.000 2.351 123 A HA 0.247 4.568 4.320 0.001 0.000 0.257 123 A C 1.614 178.888 177.584 -0.517 0.000 1.087 123 A CA -0.330 51.153 52.037 -0.924 0.000 0.798 123 A CB 0.591 19.306 19.000 -0.474 0.000 1.033 123 A HN -0.092 nan 8.150 nan 0.000 0.488 124 V N 0.706 120.304 119.914 -0.526 0.000 2.407 124 V HA 0.087 4.208 4.120 0.001 0.000 0.248 124 V C 1.261 177.245 176.094 -0.183 0.000 1.055 124 V CA 2.350 64.510 62.300 -0.235 0.000 1.049 124 V CB -1.004 30.752 31.823 -0.113 0.000 0.662 124 V HN 1.178 nan 8.190 nan 0.000 0.455 125 A N -1.466 121.224 122.820 -0.217 0.000 2.604 125 A HA 0.708 5.029 4.320 0.001 0.000 0.295 125 A C -1.467 176.048 177.584 -0.116 0.000 1.067 125 A CA -0.392 51.534 52.037 -0.184 0.000 0.683 125 A CB 1.972 20.789 19.000 -0.305 0.000 1.281 125 A HN -0.014 nan 8.150 nan 0.000 0.407 126 V N 1.671 121.544 119.914 -0.067 0.000 2.638 126 V HA 0.551 4.672 4.120 0.001 0.000 0.306 126 V C -0.719 175.371 176.094 -0.008 0.000 1.052 126 V CA -0.219 62.077 62.300 -0.008 0.000 0.885 126 V CB 1.594 33.452 31.823 0.058 0.000 0.999 126 V HN 0.712 nan 8.190 nan 0.000 0.424 127 I N 4.675 125.235 120.570 -0.017 0.000 2.418 127 I HA 0.654 4.825 4.170 0.001 0.000 0.287 127 I C -0.521 175.608 176.117 0.020 0.000 1.008 127 I CA -0.425 60.860 61.300 -0.024 0.000 1.104 127 I CB 1.741 39.685 38.000 -0.092 0.000 1.264 127 I HN 0.831 nan 8.210 nan 0.000 0.438 128 C N 2.351 121.686 119.300 0.058 0.000 2.701 128 C HA 0.880 5.341 4.460 0.001 0.000 0.336 128 C C 0.679 175.700 174.990 0.052 0.000 1.123 128 C CA -0.037 59.028 59.018 0.079 0.000 1.326 128 C CB 0.718 28.532 27.740 0.123 0.000 1.833 128 C HN 1.185 nan 8.230 nan 0.000 0.473 129 G N 1.953 110.778 108.800 0.042 0.000 2.163 129 G HA2 -0.145 3.816 3.960 0.001 0.000 0.213 129 G HA3 -0.145 3.816 3.960 0.001 0.000 0.213 129 G C -0.103 174.830 174.900 0.055 0.000 0.991 129 G CA 0.237 45.362 45.100 0.041 0.000 0.653 129 G HN 1.158 nan 8.290 nan 0.000 0.518 130 L N 1.521 122.780 121.223 0.060 0.000 2.629 130 L HA 0.541 4.882 4.340 0.001 0.000 0.230 130 L C 1.901 178.854 176.870 0.140 0.000 1.151 130 L CA 1.593 56.501 54.840 0.113 0.000 0.924 130 L CB -0.657 41.475 42.059 0.122 0.000 1.137 130 L HN 1.395 nan 8.230 nan 0.000 0.457 131 G N -0.714 108.143 108.800 0.095 0.000 2.574 131 G HA2 -0.360 3.601 3.960 0.001 0.000 0.282 131 G HA3 -0.360 3.601 3.960 0.001 0.000 0.282 131 G C 0.953 175.932 174.900 0.132 0.000 1.257 131 G CA -0.021 45.144 45.100 0.108 0.000 0.956 131 G HN -0.022 nan 8.290 nan 0.000 0.560 132 V N 0.377 120.403 119.914 0.185 0.000 2.759 132 V HA -0.058 4.063 4.120 0.001 0.000 0.256 132 V C 2.175 178.451 176.094 0.304 0.000 1.080 132 V CA 2.649 65.112 62.300 0.271 0.000 1.101 132 V CB -0.717 31.239 31.823 0.221 0.000 0.698 132 V HN 0.632 nan 8.190 nan 0.000 0.477 133 Y N 1.565 121.928 120.300 0.105 0.000 2.421 133 Y HA -0.016 4.535 4.550 0.001 0.000 0.292 133 Y C 2.174 178.110 175.900 0.060 0.000 1.136 133 Y CA 1.096 59.245 58.100 0.082 0.000 1.255 133 Y CB -0.686 37.805 38.460 0.052 0.000 0.991 133 Y HN 0.222 nan 8.280 nan 0.000 0.552 134 G N -0.710 108.057 108.800 -0.055 0.000 2.475 134 G HA2 -0.330 3.631 3.960 0.001 0.000 0.220 134 G HA3 -0.330 3.631 3.960 0.001 0.000 0.220 134 G C 1.257 176.012 174.900 -0.242 0.000 1.125 134 G CA 1.233 46.202 45.100 -0.219 0.000 0.755 134 G HN 0.516 nan 8.290 nan 0.000 0.565 135 Y N 1.006 121.256 120.300 -0.084 0.000 2.263 135 Y HA -0.023 4.528 4.550 0.001 0.000 0.292 135 Y C 3.257 179.096 175.900 -0.101 0.000 1.130 135 Y CA 1.509 59.572 58.100 -0.061 0.000 1.179 135 Y CB -0.558 37.893 38.460 -0.015 0.000 0.998 135 Y HN 0.119 nan 8.280 nan 0.000 0.532 136 T N -0.099 114.459 114.554 0.006 0.000 2.737 136 T HA -0.205 4.146 4.350 0.001 0.000 0.265 136 T C 2.285 176.881 174.700 -0.174 0.000 1.038 136 T CA 1.291 63.354 62.100 -0.060 0.000 1.144 136 T CB -0.729 68.127 68.868 -0.020 0.000 0.866 136 T HN 0.411 nan 8.240 nan 0.000 0.434 137 A N 1.856 124.425 122.820 -0.419 0.000 1.869 137 A HA -0.045 4.275 4.320 0.001 0.000 0.218 137 A C 2.679 180.185 177.584 -0.130 0.000 1.203 137 A CA 2.320 54.157 52.037 -0.334 0.000 0.638 137 A CB -1.360 17.374 19.000 -0.443 0.000 0.831 137 A HN 0.533 nan 8.150 nan 0.000 0.450 138 A N -0.507 122.241 122.820 -0.120 0.000 1.933 138 A HA -0.086 4.235 4.320 0.001 0.000 0.218 138 A C 2.142 179.700 177.584 -0.043 0.000 1.175 138 A CA 1.613 53.617 52.037 -0.055 0.000 0.628 138 A CB -0.616 18.363 19.000 -0.035 0.000 0.814 138 A HN 0.539 nan 8.150 nan 0.000 0.444 139 I N -0.756 119.795 120.570 -0.032 0.000 2.315 139 I HA -0.170 4.001 4.170 0.001 0.000 0.248 139 I C 2.441 178.518 176.117 -0.067 0.000 1.117 139 I CA 0.933 62.205 61.300 -0.046 0.000 1.404 139 I CB -0.342 37.657 38.000 -0.002 0.000 1.071 139 I HN 0.260 nan 8.210 nan 0.000 0.419 140 E N 0.469 120.646 120.200 -0.039 0.000 2.085 140 E HA -0.279 4.072 4.350 0.001 0.000 0.194 140 E C 1.998 178.566 176.600 -0.053 0.000 0.994 140 E CA 1.655 58.037 56.400 -0.030 0.000 0.801 140 E CB -0.427 29.272 29.700 -0.001 0.000 0.743 140 E HN 0.550 nan 8.360 nan 0.000 0.453 141 Y N 0.847 121.054 120.300 -0.154 0.000 2.220 141 Y HA -0.130 4.421 4.550 0.001 0.000 0.291 141 Y C 2.221 177.949 175.900 -0.286 0.000 1.129 141 Y CA 1.515 59.523 58.100 -0.154 0.000 1.161 141 Y CB -0.411 37.975 38.460 -0.124 0.000 0.997 141 Y HN 0.020 nan 8.280 nan 0.000 0.522 142 A N 0.639 123.226 122.820 -0.389 0.000 1.873 142 A HA -0.242 4.079 4.320 0.001 0.000 0.218 142 A C 2.122 179.460 177.584 -0.411 0.000 1.193 142 A CA 2.265 53.769 52.037 -0.890 0.000 0.629 142 A CB -1.357 17.179 19.000 -0.775 0.000 0.826 142 A HN 0.540 nan 8.150 nan 0.000 0.447 143 L N -0.826 120.262 121.223 -0.224 0.000 2.549 143 L HA -0.090 4.251 4.340 0.001 0.000 0.229 143 L C 1.349 178.157 176.870 -0.103 0.000 1.158 143 L CA 1.019 55.792 54.840 -0.113 0.000 0.842 143 L CB -0.465 41.552 42.059 -0.071 0.000 0.952 143 L HN 0.455 nan 8.230 nan 0.000 0.452 144 N N -2.087 116.511 118.700 -0.169 0.000 2.205 144 N HA -0.005 4.736 4.740 0.001 0.000 0.201 144 N C -0.136 175.281 175.510 -0.154 0.000 1.128 144 N CA -0.309 52.644 53.050 -0.163 0.000 0.867 144 N CB 0.377 38.740 38.487 -0.207 0.000 0.996 144 N HN 0.127 nan 8.380 nan 0.000 0.503 145 Y N 2.700 122.843 120.300 -0.261 0.000 2.496 145 Y HA 0.023 4.573 4.550 0.001 0.000 0.334 145 Y C 0.443 176.324 175.900 -0.031 0.000 1.080 145 Y CA -0.200 57.814 58.100 -0.143 0.000 1.355 145 Y CB 0.292 38.789 38.460 0.063 0.000 1.193 145 Y HN 0.031 nan 8.280 nan 0.000 0.523 146 Q N 7.345 126.909 119.800 -0.395 0.000 2.300 146 Q HA 0.133 4.474 4.340 0.001 0.000 0.262 146 Q C 0.087 175.974 176.000 -0.190 0.000 1.109 146 Q CA -0.240 55.421 55.803 -0.238 0.000 0.905 146 Q CB 0.276 28.884 28.738 -0.218 0.000 1.280 146 Q HN 0.835 nan 8.270 nan 0.000 0.426 147 L N 0.000 121.221 121.223 -0.003 0.000 2.949 147 L HA 0.000 4.341 4.340 0.001 0.000 0.249 147 L CA 0.000 54.888 54.840 0.079 0.000 0.813 147 L CB 0.000 42.101 42.059 0.071 0.000 0.961 147 L HN 0.000 nan 8.230 nan 0.000 0.502