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 2ba0_1_A DATA FIRST_RESID 2 DATA SEQUENCE RKIVLPGDLL STNPRAAGYG TYVEGGKVYA KIIGLFDQTE THVRVIPLKG DATA SEQUENCE RYTPSVGDVV IGIIREVAAN GWAVDIYSPY QAFLPVSENP EMKPNKKPNE DATA SEQUENCE VLDIGDAIIA KVLNIDPKMK VTLTMKDRIC RPIRFGRIVA INPARVPRVI DATA SEQUENCE GKKGSMIKLL KSELDVQIVV GQNGLIWVNG DRRKVSIAEE AIYLIEQEAH DATA SEQUENCE TEGLTDRVAE FIKRRKAD 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 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.348 176.300 0.079 0.000 0.893 2 R CA 0.000 56.134 56.100 0.056 0.000 0.921 2 R CB 0.000 30.323 30.300 0.039 0.000 0.687 3 K N 3.620 124.087 120.400 0.113 0.000 2.319 3 K HA 0.254 4.574 4.320 0.000 0.000 0.265 3 K C -0.354 176.317 176.600 0.119 0.000 1.000 3 K CA -0.049 56.303 56.287 0.108 0.000 0.943 3 K CB 0.595 33.161 32.500 0.111 0.000 0.950 3 K HN 0.470 nan 8.250 nan 0.000 0.485 4 I N 4.391 125.009 120.570 0.080 0.000 2.385 4 I HA 0.165 4.335 4.170 0.000 0.000 0.294 4 I C -0.242 175.906 176.117 0.052 0.000 0.988 4 I CA -0.794 60.550 61.300 0.073 0.000 1.265 4 I CB 1.513 39.546 38.000 0.054 0.000 1.388 4 I HN 0.369 nan 8.210 nan 0.000 0.480 5 V N 5.087 125.035 119.914 0.057 0.000 3.046 5 V HA 0.655 4.775 4.120 0.000 0.000 0.316 5 V C -0.567 175.549 176.094 0.037 0.000 1.104 5 V CA -0.879 61.432 62.300 0.019 0.000 1.006 5 V CB 2.057 33.868 31.823 -0.021 0.000 1.058 5 V HN 0.512 nan 8.190 nan 0.000 0.440 6 L N 1.540 122.780 121.223 0.028 0.000 2.323 6 L HA 0.626 4.966 4.340 0.000 0.000 0.265 6 L C -2.475 174.431 176.870 0.060 0.000 1.012 6 L CA -2.174 52.692 54.840 0.043 0.000 0.820 6 L CB 2.723 44.802 42.059 0.033 0.000 1.334 6 L HN 0.436 nan 8.230 nan 0.000 0.427 7 P HA 0.013 nan 4.420 nan 0.000 0.264 7 P C 0.649 178.012 177.300 0.105 0.000 1.183 7 P CA 0.852 64.015 63.100 0.105 0.000 0.763 7 P CB 0.795 32.545 31.700 0.083 0.000 0.807 8 G N 2.108 111.005 108.800 0.162 0.000 2.194 8 G HA2 -0.174 3.786 3.960 0.000 0.000 0.236 8 G HA3 -0.174 3.786 3.960 0.000 0.000 0.236 8 G C -0.258 174.759 174.900 0.196 0.000 0.987 8 G CA -0.301 44.881 45.100 0.138 0.000 0.635 8 G HN 0.507 nan 8.290 nan 0.000 0.520 9 D N 0.761 121.242 120.400 0.136 0.000 2.343 9 D HA 0.430 5.070 4.640 0.000 0.000 0.255 9 D C 0.617 176.920 176.300 0.006 0.000 1.187 9 D CA -0.370 53.663 54.000 0.056 0.000 0.875 9 D CB 1.340 42.122 40.800 -0.029 0.000 1.136 9 D HN 0.283 nan 8.370 nan 0.000 0.469 10 L N 3.949 125.137 121.223 -0.057 0.000 2.500 10 L HA 0.044 4.384 4.340 0.000 0.000 0.272 10 L C 0.294 176.963 176.870 -0.335 0.000 1.149 10 L CA 0.573 55.223 54.840 -0.317 0.000 0.897 10 L CB 0.026 41.947 42.059 -0.229 0.000 1.178 10 L HN 0.503 nan 8.230 nan 0.000 0.473 11 L N 2.993 123.989 121.223 -0.377 0.000 2.316 11 L HA 0.301 4.641 4.340 0.000 0.000 0.207 11 L C 0.921 177.691 176.870 -0.166 0.000 1.070 11 L CA 0.504 55.128 54.840 -0.360 0.000 0.820 11 L CB -0.112 41.835 42.059 -0.188 0.000 0.992 11 L HN 0.748 nan 8.230 nan 0.000 0.466 12 S N -2.123 113.481 115.700 -0.160 0.000 2.588 12 S HA 0.230 4.700 4.470 0.000 0.000 0.269 12 S C 0.008 174.531 174.600 -0.128 0.000 1.157 12 S CA -0.186 57.972 58.200 -0.071 0.000 0.824 12 S CB 1.886 65.102 63.200 0.027 0.000 1.126 12 S HN -0.041 nan 8.310 nan 0.000 0.464 13 T N 1.269 115.779 114.554 -0.075 0.000 3.054 13 T HA 0.306 4.656 4.350 0.000 0.000 0.255 13 T C -0.018 174.654 174.700 -0.047 0.000 1.035 13 T CA 0.243 62.298 62.100 -0.074 0.000 0.941 13 T CB -0.950 67.886 68.868 -0.053 0.000 1.026 13 T HN 0.713 nan 8.240 nan 0.000 0.533 14 N N 0.959 119.641 118.700 -0.031 0.000 2.569 14 N HA 0.386 5.126 4.740 0.000 0.000 0.254 14 N C -1.936 173.569 175.510 -0.008 0.000 1.004 14 N CA -1.738 51.303 53.050 -0.015 0.000 0.904 14 N CB 1.985 40.469 38.487 -0.005 0.000 1.165 14 N HN -0.113 nan 8.380 nan 0.000 0.513 15 P HA -0.210 nan 4.420 nan 0.000 0.220 15 P C 0.603 177.913 177.300 0.016 0.000 1.144 15 P CA 1.023 64.124 63.100 0.001 0.000 0.800 15 P CB 0.297 32.001 31.700 0.006 0.000 0.772 16 R N -0.384 120.126 120.500 0.017 0.000 2.280 16 R HA 0.134 4.474 4.340 0.000 0.000 0.207 16 R C 2.259 178.579 176.300 0.032 0.000 1.043 16 R CA 0.875 56.989 56.100 0.023 0.000 1.006 16 R CB -0.403 29.907 30.300 0.018 0.000 0.885 16 R HN 0.179 nan 8.270 nan 0.000 0.467 17 A N 1.299 124.141 122.820 0.036 0.000 2.081 17 A HA 0.275 4.595 4.320 0.000 0.000 0.214 17 A C 1.097 178.729 177.584 0.079 0.000 1.158 17 A CA 0.207 52.279 52.037 0.059 0.000 0.724 17 A CB 0.082 19.112 19.000 0.051 0.000 0.826 17 A HN 0.276 nan 8.150 nan 0.000 0.463 18 A N 0.128 122.982 122.820 0.057 0.000 2.580 18 A HA 0.449 4.769 4.320 0.000 0.000 0.244 18 A C 0.886 178.504 177.584 0.056 0.000 1.045 18 A CA 0.724 52.796 52.037 0.058 0.000 0.761 18 A CB -0.399 18.623 19.000 0.037 0.000 0.962 18 A HN 0.926 nan 8.150 nan 0.000 0.512 19 G N 0.381 109.216 108.800 0.059 0.000 3.259 19 G HA2 0.452 4.412 3.960 0.000 0.000 0.178 19 G HA3 0.452 4.412 3.960 0.000 0.000 0.178 19 G C -0.365 174.583 174.900 0.080 0.000 1.129 19 G CA -0.611 44.516 45.100 0.046 0.000 0.816 19 G HN 0.755 nan 8.290 nan 0.000 0.634 20 Y N 1.004 121.279 120.300 -0.041 0.000 2.903 20 Y HA 0.248 4.798 4.550 0.000 0.000 0.338 20 Y C 1.553 177.464 175.900 0.019 0.000 1.265 20 Y CA 1.941 60.029 58.100 -0.021 0.000 1.532 20 Y CB 0.552 38.983 38.460 -0.050 0.000 1.293 20 Y HN 1.322 nan 8.280 nan 0.000 0.609 21 G N 3.006 111.658 108.800 -0.247 0.000 2.166 21 G HA2 -0.284 3.676 3.960 0.000 0.000 0.260 21 G HA3 -0.284 3.676 3.960 0.000 0.000 0.260 21 G C 0.025 174.972 174.900 0.079 0.000 0.986 21 G CA 0.681 45.766 45.100 -0.025 0.000 0.683 21 G HN 1.169 nan 8.290 nan 0.000 0.527 22 T N -2.530 112.070 114.554 0.076 0.000 2.864 22 T HA 0.815 5.165 4.350 0.000 0.000 0.289 22 T C -0.591 174.222 174.700 0.189 0.000 1.082 22 T CA -0.319 61.853 62.100 0.120 0.000 1.009 22 T CB 2.722 71.635 68.868 0.074 0.000 1.234 22 T HN 1.636 nan 8.240 nan 0.000 0.526 23 Y N -1.829 118.517 120.300 0.078 0.000 2.609 23 Y HA 0.762 5.312 4.550 0.000 0.000 0.336 23 Y C -2.006 173.970 175.900 0.127 0.000 1.129 23 Y CA -1.589 56.555 58.100 0.073 0.000 1.040 23 Y CB 0.815 39.306 38.460 0.052 0.000 1.310 23 Y HN 0.573 nan 8.280 nan 0.000 0.460 24 V N 2.051 122.096 119.914 0.218 0.000 2.513 24 V HA 0.652 4.772 4.120 0.000 0.000 0.299 24 V C -0.898 175.342 176.094 0.244 0.000 1.035 24 V CA -0.636 61.744 62.300 0.133 0.000 0.889 24 V CB 1.508 33.383 31.823 0.086 0.000 0.988 24 V HN 0.843 nan 8.190 nan 0.000 0.440 25 E N 2.554 122.887 120.200 0.222 0.000 2.343 25 E HA 0.497 4.847 4.350 0.000 0.000 0.288 25 E C 0.232 176.944 176.600 0.187 0.000 0.907 25 E CA 0.088 56.622 56.400 0.223 0.000 0.792 25 E CB 1.457 31.324 29.700 0.278 0.000 1.275 25 E HN 1.137 nan 8.360 nan 0.000 0.402 26 G N 2.906 111.776 108.800 0.117 0.000 2.305 26 G HA2 -0.173 3.787 3.960 0.000 0.000 0.287 26 G HA3 -0.173 3.787 3.960 0.000 0.000 0.287 26 G C 0.935 175.875 174.900 0.066 0.000 1.036 26 G CA 0.781 45.933 45.100 0.087 0.000 0.887 26 G HN 1.691 nan 8.290 nan 0.000 0.505 27 G N -1.716 107.114 108.800 0.049 0.000 2.184 27 G HA2 -0.284 3.676 3.960 0.000 0.000 0.264 27 G HA3 -0.284 3.676 3.960 0.000 0.000 0.264 27 G C 0.368 175.257 174.900 -0.018 0.000 0.975 27 G CA 1.362 46.472 45.100 0.017 0.000 0.642 27 G HN 1.055 nan 8.290 nan 0.000 0.536 28 K N -0.495 119.891 120.400 -0.023 0.000 2.221 28 K HA 0.700 5.020 4.320 0.000 0.000 0.243 28 K C -0.379 176.048 176.600 -0.290 0.000 0.968 28 K CA -0.915 55.261 56.287 -0.184 0.000 0.846 28 K CB 2.824 35.168 32.500 -0.261 0.000 1.141 28 K HN 0.025 nan 8.250 nan 0.000 0.434 29 V N 2.647 122.289 119.914 -0.454 0.000 2.435 29 V HA 0.378 4.498 4.120 0.000 0.000 0.290 29 V C -1.171 174.512 176.094 -0.686 0.000 1.030 29 V CA -0.749 61.313 62.300 -0.396 0.000 0.881 29 V CB 0.464 32.177 31.823 -0.182 0.000 0.983 29 V HN 0.587 nan 8.190 nan 0.000 0.445 30 Y N 1.774 121.788 120.300 -0.475 0.000 2.524 30 Y HA 0.751 5.301 4.550 0.000 0.000 0.344 30 Y C 0.478 176.190 175.900 -0.314 0.000 1.012 30 Y CA -0.808 56.998 58.100 -0.490 0.000 1.068 30 Y CB 1.877 39.851 38.460 -0.811 0.000 1.249 30 Y HN 0.715 nan 8.280 nan 0.000 0.468 31 A N 1.914 124.768 122.820 0.057 0.000 2.340 31 A HA 0.438 4.758 4.320 0.000 0.000 0.268 31 A C 0.544 178.272 177.584 0.240 0.000 1.100 31 A CA -0.524 51.585 52.037 0.121 0.000 0.803 31 A CB 0.398 19.449 19.000 0.086 0.000 1.043 31 A HN 0.952 nan 8.150 nan 0.000 0.488 32 K N 1.242 121.784 120.400 0.237 0.000 2.440 32 K HA 0.349 4.669 4.320 0.000 0.000 0.207 32 K C -0.056 176.611 176.600 0.112 0.000 1.112 32 K CA 0.224 56.647 56.287 0.227 0.000 1.036 32 K CB -0.132 32.508 32.500 0.234 0.000 0.935 32 K HN 0.740 nan 8.250 nan 0.000 0.564 33 I N -2.053 118.581 120.570 0.108 0.000 2.969 33 I HA 0.485 4.655 4.170 0.000 0.000 0.307 33 I C -0.671 175.502 176.117 0.093 0.000 1.149 33 I CA -1.570 59.782 61.300 0.087 0.000 1.008 33 I CB 1.885 39.940 38.000 0.091 0.000 1.232 33 I HN -0.118 nan 8.210 nan 0.000 0.435 34 I N 2.618 123.235 120.570 0.078 0.000 2.634 34 I HA 0.671 4.841 4.170 0.000 0.000 0.284 34 I C 0.413 176.583 176.117 0.088 0.000 1.124 34 I CA 0.925 62.269 61.300 0.074 0.000 1.417 34 I CB 0.714 38.749 38.000 0.057 0.000 1.396 34 I HN 1.016 nan 8.210 nan 0.000 0.571 35 G N 6.036 114.890 108.800 0.090 0.000 2.317 35 G HA2 0.284 4.244 3.960 0.000 0.000 0.293 35 G HA3 0.284 4.244 3.960 0.000 0.000 0.293 35 G C -2.001 172.965 174.900 0.110 0.000 1.287 35 G CA -1.024 44.135 45.100 0.098 0.000 0.850 35 G HN 0.447 nan 8.290 nan 0.000 0.515 36 L N 0.756 122.046 121.223 0.110 0.000 2.305 36 L HA 0.553 4.893 4.340 0.000 0.000 0.281 36 L C 0.222 177.211 176.870 0.198 0.000 1.085 36 L CA -0.571 54.346 54.840 0.128 0.000 0.813 36 L CB 0.864 42.973 42.059 0.083 0.000 1.157 36 L HN 0.472 nan 8.230 nan 0.000 0.436 37 F N 3.326 123.299 119.950 0.038 0.000 2.506 37 F HA 0.202 4.729 4.527 0.000 0.000 0.371 37 F C 0.225 176.053 175.800 0.047 0.000 1.078 37 F CA -0.714 57.310 58.000 0.041 0.000 1.195 37 F CB 0.236 39.252 39.000 0.027 0.000 1.099 37 F HN 0.531 nan 8.300 nan 0.000 0.548 38 D N 5.850 126.115 120.400 -0.224 0.000 2.464 38 D HA 0.163 4.803 4.640 0.000 0.000 0.243 38 D C -1.083 174.978 176.300 -0.398 0.000 1.104 38 D CA -0.250 53.593 54.000 -0.261 0.000 0.883 38 D CB 0.463 41.253 40.800 -0.017 0.000 1.050 38 D HN 0.708 nan 8.370 nan 0.000 0.524 39 Q N 2.725 122.114 119.800 -0.686 0.000 2.333 39 Q HA 0.619 4.959 4.340 0.000 0.000 0.267 39 Q C -0.677 175.104 176.000 -0.365 0.000 1.012 39 Q CA -0.574 54.910 55.803 -0.531 0.000 0.824 39 Q CB 1.473 29.790 28.738 -0.701 0.000 1.290 39 Q HN 0.533 nan 8.270 nan 0.000 0.449 40 T N -1.056 113.260 114.554 -0.396 0.000 2.604 40 T HA 0.272 4.622 4.350 0.000 0.000 0.267 40 T C 0.616 175.158 174.700 -0.263 0.000 0.923 40 T CA -0.464 61.414 62.100 -0.371 0.000 1.077 40 T CB 0.927 69.461 68.868 -0.556 0.000 1.392 40 T HN 0.694 nan 8.240 nan 0.000 0.531 41 E N -0.136 119.939 120.200 -0.209 0.000 2.230 41 E HA -0.071 4.279 4.350 0.000 0.000 0.192 41 E C 1.833 178.368 176.600 -0.109 0.000 0.987 41 E CA 1.431 57.756 56.400 -0.125 0.000 0.841 41 E CB -0.055 29.592 29.700 -0.089 0.000 0.783 41 E HN 0.785 nan 8.360 nan 0.000 0.481 42 T N -1.571 112.893 114.554 -0.150 0.000 3.037 42 T HA -0.002 4.348 4.350 0.000 0.000 0.252 42 T C 0.674 175.379 174.700 0.008 0.000 1.073 42 T CA 0.132 62.196 62.100 -0.060 0.000 1.091 42 T CB -0.080 68.777 68.868 -0.019 0.000 0.935 42 T HN 0.342 nan 8.240 nan 0.000 0.488 43 H N -1.829 117.222 119.070 -0.031 0.000 2.990 43 H HA 0.680 5.236 4.556 0.000 0.000 0.343 43 H C -2.224 173.075 175.328 -0.047 0.000 1.270 43 H CA -1.129 54.904 56.048 -0.026 0.000 1.118 43 H CB 1.728 31.479 29.762 -0.017 0.000 1.861 43 H HN -0.003 nan 8.280 nan 0.000 0.544 44 V N 2.509 122.574 119.914 0.252 0.000 2.398 44 V HA 0.394 4.514 4.120 0.000 0.000 0.282 44 V C -0.253 175.948 176.094 0.179 0.000 1.014 44 V CA -0.444 61.960 62.300 0.173 0.000 0.838 44 V CB 1.118 33.038 31.823 0.162 0.000 1.018 44 V HN 0.705 nan 8.190 nan 0.000 0.432 45 R N 2.986 123.580 120.500 0.156 0.000 2.950 45 R HA 0.879 5.219 4.340 0.000 0.000 0.253 45 R C -1.548 174.859 176.300 0.179 0.000 1.168 45 R CA -0.990 55.179 56.100 0.116 0.000 1.014 45 R CB 2.546 32.829 30.300 -0.028 0.000 1.228 45 R HN 0.317 nan 8.270 nan 0.000 0.487 46 V N 2.145 122.177 119.914 0.197 0.000 2.447 46 V HA 0.335 4.455 4.120 0.000 0.000 0.292 46 V C -0.357 175.845 176.094 0.180 0.000 1.021 46 V CA -0.608 61.821 62.300 0.215 0.000 0.850 46 V CB 1.664 33.622 31.823 0.224 0.000 1.005 46 V HN 0.525 nan 8.190 nan 0.000 0.426 47 I N 8.523 129.154 120.570 0.102 0.000 2.436 47 I HA 0.226 4.396 4.170 0.000 0.000 0.289 47 I C -1.737 174.421 176.117 0.068 0.000 1.083 47 I CA -1.429 59.889 61.300 0.030 0.000 1.372 47 I CB 1.288 39.291 38.000 0.005 0.000 1.408 47 I HN 0.395 nan 8.210 nan 0.000 0.516 48 P HA 0.066 nan 4.420 nan 0.000 0.272 48 P C 0.032 177.369 177.300 0.063 0.000 1.223 48 P CA 0.014 63.178 63.100 0.107 0.000 0.784 48 P CB 1.570 33.367 31.700 0.161 0.000 0.923 49 L N 0.212 121.476 121.223 0.068 0.000 2.685 49 L HA 0.318 4.658 4.340 0.000 0.000 0.235 49 L C 1.318 178.217 176.870 0.048 0.000 1.070 49 L CA 0.535 55.405 54.840 0.050 0.000 0.888 49 L CB 0.120 42.209 42.059 0.049 0.000 1.203 49 L HN 0.382 nan 8.230 nan 0.000 0.499 50 K N -0.846 119.589 120.400 0.058 0.000 2.430 50 K HA 0.679 4.999 4.320 0.000 0.000 0.268 50 K C -0.770 175.865 176.600 0.059 0.000 1.043 50 K CA -0.206 56.111 56.287 0.051 0.000 0.899 50 K CB 2.801 35.326 32.500 0.042 0.000 1.472 50 K HN -0.027 nan 8.250 nan 0.000 0.451 51 G N 0.795 109.623 108.800 0.047 0.000 2.462 51 G HA2 -0.097 3.863 3.960 0.000 0.000 0.685 51 G HA3 -0.097 3.863 3.960 0.000 0.000 0.685 51 G C -1.372 173.553 174.900 0.041 0.000 1.295 51 G CA -0.930 44.198 45.100 0.047 0.000 0.941 51 G HN 0.451 nan 8.290 nan 0.000 0.554 52 R N -1.140 119.383 120.500 0.038 0.000 2.553 52 R HA 0.447 4.787 4.340 0.000 0.000 0.263 52 R C -0.332 176.013 176.300 0.075 0.000 1.066 52 R CA -0.728 55.386 56.100 0.024 0.000 1.135 52 R CB 0.887 31.193 30.300 0.009 0.000 1.148 52 R HN 0.601 nan 8.270 nan 0.000 0.558 53 Y N 1.583 121.843 120.300 -0.067 0.000 2.697 53 Y HA -0.042 4.508 4.550 0.000 0.000 0.349 53 Y C 0.023 175.949 175.900 0.044 0.000 1.120 53 Y CA 0.085 58.169 58.100 -0.028 0.000 1.468 53 Y CB 0.093 38.503 38.460 -0.083 0.000 1.182 53 Y HN 0.427 nan 8.280 nan 0.000 0.525 54 T N 8.974 123.249 114.554 -0.465 0.000 2.753 54 T HA 0.471 4.821 4.350 0.000 0.000 0.297 54 T C -2.690 171.448 174.700 -0.936 0.000 0.981 54 T CA -2.213 59.566 62.100 -0.534 0.000 0.956 54 T CB 0.849 69.615 68.868 -0.170 0.000 0.936 54 T HN 0.543 nan 8.240 nan 0.000 0.463 55 P HA 0.292 nan 4.420 nan 0.000 0.272 55 P C -0.621 176.479 177.300 -0.334 0.000 1.223 55 P CA -0.287 62.367 63.100 -0.744 0.000 0.784 55 P CB 0.973 32.443 31.700 -0.383 0.000 0.923 56 S N 0.374 116.002 115.700 -0.120 0.000 2.549 56 S HA 0.355 4.825 4.470 0.000 0.000 0.280 56 S C -0.362 174.230 174.600 -0.014 0.000 1.109 56 S CA -0.850 57.315 58.200 -0.059 0.000 0.905 56 S CB 0.896 64.082 63.200 -0.023 0.000 1.081 56 S HN 0.181 nan 8.310 nan 0.000 0.477 57 V N 2.765 122.670 119.914 -0.014 0.000 2.681 57 V HA 0.371 4.491 4.120 0.000 0.000 0.306 57 V C 1.841 177.941 176.094 0.010 0.000 1.077 57 V CA 1.678 63.980 62.300 0.002 0.000 1.224 57 V CB -0.371 31.452 31.823 0.001 0.000 0.879 57 V HN 1.818 nan 8.190 nan 0.000 0.494 58 G N 3.509 112.320 108.800 0.018 0.000 2.213 58 G HA2 -0.191 3.769 3.960 0.000 0.000 0.236 58 G HA3 -0.191 3.769 3.960 0.000 0.000 0.236 58 G C -0.114 174.801 174.900 0.025 0.000 0.991 58 G CA 0.028 45.139 45.100 0.017 0.000 0.629 58 G HN 0.713 nan 8.290 nan 0.000 0.517 59 D N 0.779 121.206 120.400 0.045 0.000 2.414 59 D HA 0.449 5.089 4.640 0.000 0.000 0.242 59 D C 0.867 177.192 176.300 0.042 0.000 1.129 59 D CA -0.010 54.027 54.000 0.062 0.000 0.885 59 D CB 1.639 42.528 40.800 0.147 0.000 1.198 59 D HN 0.237 nan 8.370 nan 0.000 0.437 60 V N 2.221 122.144 119.914 0.015 0.000 2.686 60 V HA 0.480 4.600 4.120 0.000 0.000 0.295 60 V C 0.498 176.577 176.094 -0.025 0.000 1.057 60 V CA -0.395 61.901 62.300 -0.006 0.000 1.012 60 V CB 1.658 33.474 31.823 -0.012 0.000 1.006 60 V HN 0.267 nan 8.190 nan 0.000 0.477 61 V N 4.517 124.411 119.914 -0.033 0.000 3.048 61 V HA 0.469 4.589 4.120 0.000 0.000 0.303 61 V C -0.782 175.281 176.094 -0.052 0.000 1.214 61 V CA -0.447 61.821 62.300 -0.054 0.000 0.984 61 V CB 2.376 34.190 31.823 -0.015 0.000 1.054 61 V HN 0.675 nan 8.190 nan 0.000 0.430 62 I N 2.806 123.346 120.570 -0.048 0.000 2.354 62 I HA 0.725 4.895 4.170 0.000 0.000 0.292 62 I C 0.607 176.703 176.117 -0.035 0.000 0.989 62 I CA -0.087 61.181 61.300 -0.054 0.000 1.188 62 I CB 1.743 39.726 38.000 -0.028 0.000 1.342 62 I HN 0.761 nan 8.210 nan 0.000 0.457 63 G N 6.735 115.501 108.800 -0.057 0.000 2.630 63 G HA2 0.726 4.686 3.960 0.000 0.000 0.296 63 G HA3 0.726 4.686 3.960 0.000 0.000 0.296 63 G C -1.033 173.831 174.900 -0.061 0.000 1.285 63 G CA -0.477 44.603 45.100 -0.034 0.000 0.958 63 G HN 0.311 nan 8.290 nan 0.000 0.479 64 I N 1.018 121.566 120.570 -0.037 0.000 2.406 64 I HA 0.322 4.492 4.170 0.000 0.000 0.290 64 I C 0.120 176.214 176.117 -0.038 0.000 0.999 64 I CA -0.855 60.416 61.300 -0.048 0.000 1.124 64 I CB 1.517 39.499 38.000 -0.030 0.000 1.289 64 I HN 0.342 nan 8.210 nan 0.000 0.441 65 I N 6.097 126.628 120.570 -0.065 0.000 2.581 65 I HA 0.022 4.192 4.170 0.000 0.000 0.285 65 I C 1.693 177.821 176.117 0.018 0.000 1.129 65 I CA 0.308 61.587 61.300 -0.035 0.000 1.397 65 I CB 0.445 38.397 38.000 -0.081 0.000 1.399 65 I HN 0.668 nan 8.210 nan 0.000 0.537 66 R N 5.388 125.915 120.500 0.045 0.000 2.075 66 R HA 0.108 4.448 4.340 0.000 0.000 0.220 66 R C 0.536 176.879 176.300 0.070 0.000 1.118 66 R CA 0.771 56.904 56.100 0.055 0.000 0.986 66 R CB 0.433 30.771 30.300 0.064 0.000 0.884 66 R HN 0.737 nan 8.270 nan 0.000 0.439 67 E N -0.127 120.129 120.200 0.094 0.000 2.340 67 E HA 0.319 4.669 4.350 0.000 0.000 0.273 67 E C -1.655 175.015 176.600 0.116 0.000 0.891 67 E CA -0.858 55.600 56.400 0.096 0.000 0.757 67 E CB 2.451 32.207 29.700 0.094 0.000 1.231 67 E HN -0.045 nan 8.360 nan 0.000 0.439 68 V N 1.738 121.701 119.914 0.083 0.000 2.547 68 V HA 0.883 5.003 4.120 0.000 0.000 0.299 68 V C -0.110 175.945 176.094 -0.064 0.000 1.040 68 V CA -0.258 62.052 62.300 0.017 0.000 0.913 68 V CB 1.129 32.986 31.823 0.057 0.000 0.992 68 V HN 0.818 nan 8.190 nan 0.000 0.449 69 A N 2.539 125.232 122.820 -0.211 0.000 2.593 69 A HA 0.864 5.184 4.320 0.000 0.000 0.290 69 A C 0.570 178.009 177.584 -0.241 0.000 1.126 69 A CA 0.064 52.023 52.037 -0.131 0.000 0.695 69 A CB 1.368 20.386 19.000 0.031 0.000 1.290 69 A HN 1.155 nan 8.150 nan 0.000 0.414 70 A N 0.160 122.896 122.820 -0.141 0.000 2.123 70 A HA 0.044 4.364 4.320 0.000 0.000 0.214 70 A C 1.208 178.697 177.584 -0.159 0.000 1.152 70 A CA 1.463 53.409 52.037 -0.152 0.000 0.728 70 A CB -0.489 18.461 19.000 -0.083 0.000 0.814 70 A HN 0.943 nan 8.150 nan 0.000 0.464 71 N N -0.759 117.886 118.700 -0.091 0.000 2.236 71 N HA 0.331 5.071 4.740 0.000 0.000 0.196 71 N C 0.651 176.187 175.510 0.044 0.000 1.114 71 N CA 1.080 54.122 53.050 -0.013 0.000 0.859 71 N CB 0.450 38.955 38.487 0.030 0.000 0.982 71 N HN 0.485 nan 8.380 nan 0.000 0.493 72 G N -0.841 107.799 108.800 -0.267 0.000 2.356 72 G HA2 0.148 4.108 3.960 0.000 0.000 0.266 72 G HA3 0.148 4.108 3.960 0.000 0.000 0.266 72 G C -2.180 172.050 174.900 -1.117 0.000 1.312 72 G CA -0.988 43.671 45.100 -0.735 0.000 0.922 72 G HN 0.078 nan 8.290 nan 0.000 0.480 73 W N 0.070 120.801 121.300 -0.949 0.000 2.936 73 W HA 0.670 5.330 4.660 0.000 0.000 0.338 73 W C 0.044 176.082 176.519 -0.801 0.000 1.121 73 W CA -0.643 56.321 57.345 -0.635 0.000 1.209 73 W CB 2.392 31.644 29.460 -0.347 0.000 1.420 73 W HN 0.991 nan 8.180 nan 0.000 0.516 74 A N 2.410 125.196 122.820 -0.056 0.000 2.276 74 A HA 0.639 4.959 4.320 0.000 0.000 0.300 74 A C -0.624 177.002 177.584 0.070 0.000 1.235 74 A CA -0.354 51.739 52.037 0.093 0.000 0.867 74 A CB 0.576 19.692 19.000 0.193 0.000 1.137 74 A HN 0.351 nan 8.150 nan 0.000 0.527 75 V N 2.581 122.532 119.914 0.062 0.000 2.581 75 V HA 0.291 4.411 4.120 0.000 0.000 0.303 75 V C -0.467 175.673 176.094 0.077 0.000 1.041 75 V CA -0.660 61.665 62.300 0.042 0.000 0.907 75 V CB 1.925 33.751 31.823 0.004 0.000 0.994 75 V HN 0.906 nan 8.190 nan 0.000 0.442 76 D N 2.487 122.926 120.400 0.065 0.000 2.347 76 D HA 0.408 5.048 4.640 0.000 0.000 0.235 76 D C 0.709 177.076 176.300 0.112 0.000 1.149 76 D CA -0.009 54.047 54.000 0.093 0.000 0.850 76 D CB 1.172 42.016 40.800 0.073 0.000 1.061 76 D HN 0.450 nan 8.370 nan 0.000 0.487 77 I N 3.236 123.904 120.570 0.163 0.000 3.419 77 I HA -0.002 4.168 4.170 0.000 0.000 0.286 77 I C 0.375 176.670 176.117 0.297 0.000 1.268 77 I CA 0.140 61.561 61.300 0.202 0.000 1.414 77 I CB -0.057 38.094 38.000 0.252 0.000 1.074 77 I HN 0.682 nan 8.210 nan 0.000 0.457 78 Y N 1.727 122.092 120.300 0.108 0.000 3.994 78 Y HA -0.309 4.241 4.550 0.000 0.000 0.236 78 Y C -0.028 175.974 175.900 0.169 0.000 1.272 78 Y CA -0.074 58.087 58.100 0.101 0.000 1.940 78 Y CB -1.228 37.266 38.460 0.056 0.000 1.599 78 Y HN 0.341 nan 8.280 nan 0.000 0.686 79 S N -0.839 115.014 115.700 0.255 0.000 2.618 79 S HA 0.641 5.111 4.470 0.000 0.000 0.277 79 S C -1.909 172.796 174.600 0.174 0.000 1.138 79 S CA -0.521 57.807 58.200 0.214 0.000 0.844 79 S CB 2.228 65.634 63.200 0.344 0.000 1.127 79 S HN -0.027 nan 8.310 nan 0.000 0.474 80 P HA 0.084 nan 4.420 nan 0.000 0.234 80 P C -0.603 176.617 177.300 -0.133 0.000 1.167 80 P CA 0.628 63.706 63.100 -0.036 0.000 0.763 80 P CB -0.271 31.348 31.700 -0.134 0.000 0.835 81 Y N 0.663 120.979 120.300 0.027 0.000 2.320 81 Y HA 0.304 4.854 4.550 0.000 0.000 0.334 81 Y C 1.213 177.151 175.900 0.063 0.000 1.055 81 Y CA -0.627 57.490 58.100 0.027 0.000 1.143 81 Y CB 0.812 39.271 38.460 -0.001 0.000 1.193 81 Y HN -0.118 nan 8.280 nan 0.000 0.477 82 Q N 1.893 121.801 119.800 0.180 0.000 2.306 82 Q HA 0.712 5.052 4.340 0.000 0.000 0.241 82 Q C -0.713 175.400 176.000 0.187 0.000 0.948 82 Q CA -0.664 55.235 55.803 0.159 0.000 0.886 82 Q CB 1.243 30.052 28.738 0.118 0.000 1.227 82 Q HN 0.753 nan 8.270 nan 0.000 0.457 83 A N 1.705 124.639 122.820 0.189 0.000 2.469 83 A HA 0.821 5.141 4.320 0.000 0.000 0.299 83 A C -1.782 175.960 177.584 0.265 0.000 1.098 83 A CA -0.514 51.645 52.037 0.202 0.000 0.737 83 A CB 1.270 20.368 19.000 0.164 0.000 1.312 83 A HN 0.614 nan 8.150 nan 0.000 0.414 84 F N 0.977 120.986 119.950 0.097 0.000 2.588 84 F HA 0.589 5.116 4.527 0.000 0.000 0.314 84 F C -1.669 174.209 175.800 0.130 0.000 1.134 84 F CA -0.787 57.280 58.000 0.112 0.000 0.961 84 F CB 1.880 40.930 39.000 0.083 0.000 1.239 84 F HN 0.514 nan 8.300 nan 0.000 0.448 85 L N 9.141 130.200 121.223 -0.273 0.000 2.262 85 L HA 0.640 4.980 4.340 0.000 0.000 0.288 85 L C -2.474 174.400 176.870 0.006 0.000 1.035 85 L CA -2.222 52.615 54.840 -0.005 0.000 0.820 85 L CB 0.830 42.917 42.059 0.047 0.000 1.204 85 L HN 0.320 nan 8.230 nan 0.000 0.424 86 P HA 0.017 nan 4.420 nan 0.000 0.275 86 P C 0.944 178.379 177.300 0.225 0.000 1.228 86 P CA -0.195 63.109 63.100 0.340 0.000 0.786 86 P CB 1.637 33.524 31.700 0.312 0.000 0.927 87 V N 2.629 122.589 119.914 0.075 0.000 2.469 87 V HA -0.248 3.872 4.120 0.000 0.000 0.251 87 V C 2.537 178.708 176.094 0.129 0.000 1.064 87 V CA 2.935 65.260 62.300 0.041 0.000 1.066 87 V CB -1.317 30.441 31.823 -0.110 0.000 0.667 87 V HN 0.741 nan 8.190 nan 0.000 0.461 88 S N -0.762 115.001 115.700 0.105 0.000 2.474 88 S HA -0.101 4.369 4.470 0.000 0.000 0.235 88 S C 1.432 176.089 174.600 0.095 0.000 0.997 88 S CA 0.963 59.215 58.200 0.087 0.000 0.949 88 S CB -0.179 63.063 63.200 0.070 0.000 0.766 88 S HN 0.655 nan 8.310 nan 0.000 0.517 89 E N 1.242 121.519 120.200 0.128 0.000 2.501 89 E HA 0.239 4.589 4.350 0.000 0.000 0.201 89 E C -0.422 176.228 176.600 0.083 0.000 1.016 89 E CA -0.044 56.416 56.400 0.099 0.000 0.920 89 E CB 0.015 29.775 29.700 0.100 0.000 1.023 89 E HN 0.509 nan 8.360 nan 0.000 0.474 90 N N 1.831 120.603 118.700 0.120 0.000 2.626 90 N HA 0.123 4.863 4.740 0.000 0.000 0.242 90 N C -1.876 173.667 175.510 0.055 0.000 1.005 90 N CA -1.942 51.142 53.050 0.057 0.000 0.905 90 N CB 1.305 39.820 38.487 0.046 0.000 1.128 90 N HN -0.215 nan 8.380 nan 0.000 0.512 91 P HA -0.097 nan 4.420 nan 0.000 0.231 91 P C 0.492 177.797 177.300 0.008 0.000 1.158 91 P CA 0.814 63.923 63.100 0.016 0.000 0.763 91 P CB 0.520 32.222 31.700 0.002 0.000 0.805 92 E N -0.784 119.412 120.200 -0.006 0.000 2.442 92 E HA 0.061 4.411 4.350 0.000 0.000 0.195 92 E C 0.694 177.304 176.600 0.017 0.000 1.030 92 E CA -0.161 56.231 56.400 -0.013 0.000 0.869 92 E CB -0.018 29.649 29.700 -0.055 0.000 0.857 92 E HN 0.172 nan 8.360 nan 0.000 0.505 93 M N 2.239 121.871 119.600 0.054 0.000 2.111 93 M HA 0.170 4.650 4.480 0.000 0.000 0.351 93 M C -0.801 175.540 176.300 0.067 0.000 1.214 93 M CA -0.296 55.058 55.300 0.089 0.000 1.120 93 M CB 0.546 33.258 32.600 0.186 0.000 1.443 93 M HN -0.274 nan 8.290 nan 0.000 0.429 94 K N 6.163 126.591 120.400 0.047 0.000 2.322 94 K HA 0.280 4.600 4.320 0.000 0.000 0.283 94 K C -2.010 174.611 176.600 0.035 0.000 1.042 94 K CA -1.305 55.003 56.287 0.035 0.000 0.958 94 K CB 1.145 33.660 32.500 0.026 0.000 0.984 94 K HN 0.337 nan 8.250 nan 0.000 0.473 95 P HA -0.377 nan 4.420 nan 0.000 0.229 95 P C 0.374 177.684 177.300 0.018 0.000 1.147 95 P CA 1.964 65.077 63.100 0.022 0.000 0.949 95 P CB -0.110 31.600 31.700 0.017 0.000 0.786 96 N N -0.914 117.796 118.700 0.018 0.000 2.443 96 N HA -0.122 4.618 4.740 0.000 0.000 0.184 96 N C 0.316 175.837 175.510 0.019 0.000 1.037 96 N CA 0.989 54.048 53.050 0.015 0.000 0.896 96 N CB -0.445 38.050 38.487 0.014 0.000 0.959 96 N HN 0.247 nan 8.380 nan 0.000 0.442 97 K N 1.389 121.805 120.400 0.027 0.000 2.270 97 K HA 0.202 4.522 4.320 0.000 0.000 0.276 97 K C -0.151 176.471 176.600 0.036 0.000 1.023 97 K CA -0.250 56.058 56.287 0.035 0.000 0.955 97 K CB 1.132 33.661 32.500 0.048 0.000 0.975 97 K HN 0.106 nan 8.250 nan 0.000 0.471 98 K N 3.304 123.724 120.400 0.035 0.000 2.276 98 K HA 0.088 4.408 4.320 0.000 0.000 0.283 98 K C -1.910 174.723 176.600 0.054 0.000 1.044 98 K CA -1.806 54.497 56.287 0.026 0.000 0.944 98 K CB 0.750 33.261 32.500 0.019 0.000 1.012 98 K HN 0.211 nan 8.250 nan 0.000 0.472 99 P HA -0.303 nan 4.420 nan 0.000 0.222 99 P C 0.476 177.915 177.300 0.231 0.000 1.154 99 P CA 1.439 64.581 63.100 0.071 0.000 0.874 99 P CB 0.026 31.591 31.700 -0.225 0.000 0.787 100 N N -0.932 117.844 118.700 0.127 0.000 2.434 100 N HA -0.082 4.658 4.740 0.000 0.000 0.196 100 N C 0.913 176.488 175.510 0.108 0.000 1.183 100 N CA 0.644 53.776 53.050 0.138 0.000 0.849 100 N CB -0.358 38.175 38.487 0.077 0.000 0.992 100 N HN 0.295 nan 8.380 nan 0.000 0.460 101 E N -0.433 119.832 120.200 0.108 0.000 2.447 101 E HA 0.112 4.462 4.350 0.000 0.000 0.204 101 E C 1.181 177.819 176.600 0.064 0.000 0.977 101 E CA 0.032 56.474 56.400 0.070 0.000 0.950 101 E CB 0.721 30.454 29.700 0.056 0.000 0.975 101 E HN 0.123 nan 8.360 nan 0.000 0.496 102 V N 0.652 120.627 119.914 0.101 0.000 2.690 102 V HA 0.154 4.274 4.120 0.000 0.000 0.240 102 V C 0.600 176.665 176.094 -0.049 0.000 1.078 102 V CA 0.693 63.017 62.300 0.040 0.000 1.102 102 V CB 0.478 32.352 31.823 0.086 0.000 0.800 102 V HN 0.077 nan 8.190 nan 0.000 0.479 103 L N 0.582 121.804 121.223 -0.002 0.000 2.436 103 L HA 0.634 4.974 4.340 0.000 0.000 0.268 103 L C -1.484 175.430 176.870 0.074 0.000 0.974 103 L CA -0.329 54.402 54.840 -0.181 0.000 0.826 103 L CB 2.329 43.875 42.059 -0.855 0.000 1.291 103 L HN 0.130 nan 8.230 nan 0.000 0.406 104 D N 1.584 121.990 120.400 0.010 0.000 2.559 104 D HA 0.476 5.116 4.640 0.000 0.000 0.250 104 D C -0.364 175.961 176.300 0.041 0.000 1.135 104 D CA -0.541 53.508 54.000 0.082 0.000 0.955 104 D CB 2.265 43.099 40.800 0.056 0.000 1.442 104 D HN 0.280 nan 8.370 nan 0.000 0.471 105 I N 1.388 121.995 120.570 0.063 0.000 2.821 105 I HA 0.160 4.330 4.170 0.000 0.000 0.294 105 I C 1.670 177.794 176.117 0.011 0.000 1.210 105 I CA 1.408 62.732 61.300 0.041 0.000 1.430 105 I CB 0.043 38.069 38.000 0.044 0.000 1.356 105 I HN 0.782 nan 8.210 nan 0.000 0.563 106 G N 4.157 112.956 108.800 -0.003 0.000 2.258 106 G HA2 -0.205 3.755 3.960 0.000 0.000 0.233 106 G HA3 -0.205 3.755 3.960 0.000 0.000 0.233 106 G C 0.086 174.964 174.900 -0.036 0.000 1.006 106 G CA -0.370 44.721 45.100 -0.014 0.000 0.620 106 G HN 0.595 nan 8.290 nan 0.000 0.511 107 D N 1.370 121.737 120.400 -0.057 0.000 2.382 107 D HA 0.568 5.208 4.640 0.000 0.000 0.240 107 D C 0.715 176.945 176.300 -0.117 0.000 1.146 107 D CA 0.960 54.905 54.000 -0.092 0.000 0.897 107 D CB 1.347 42.070 40.800 -0.128 0.000 1.197 107 D HN 0.742 nan 8.370 nan 0.000 0.432 108 A N 1.251 123.990 122.820 -0.134 0.000 2.320 108 A HA 0.785 5.105 4.320 0.000 0.000 0.334 108 A C -0.071 177.378 177.584 -0.224 0.000 1.147 108 A CA -0.614 51.333 52.037 -0.150 0.000 0.820 108 A CB 0.671 19.601 19.000 -0.116 0.000 1.218 108 A HN 0.594 nan 8.150 nan 0.000 0.482 109 I N -0.766 119.668 120.570 -0.227 0.000 3.004 109 I HA 0.693 4.863 4.170 0.000 0.000 0.305 109 I C -1.020 174.954 176.117 -0.237 0.000 1.312 109 I CA -1.040 60.095 61.300 -0.275 0.000 0.992 109 I CB 2.283 40.112 38.000 -0.285 0.000 1.282 109 I HN 0.739 nan 8.210 nan 0.000 0.449 110 I N 2.006 122.417 120.570 -0.263 0.000 2.418 110 I HA 0.954 5.124 4.170 0.000 0.000 0.287 110 I C -0.480 175.540 176.117 -0.160 0.000 1.008 110 I CA -0.153 61.028 61.300 -0.198 0.000 1.104 110 I CB 1.446 39.308 38.000 -0.230 0.000 1.264 110 I HN 0.926 nan 8.210 nan 0.000 0.438 111 A N 6.029 128.785 122.820 -0.106 0.000 2.548 111 A HA 0.841 5.161 4.320 0.000 0.000 0.262 111 A C -1.105 176.456 177.584 -0.039 0.000 1.271 111 A CA -0.853 51.137 52.037 -0.077 0.000 0.839 111 A CB 1.523 20.482 19.000 -0.068 0.000 1.381 111 A HN 0.755 nan 8.150 nan 0.000 0.468 112 K N -0.676 119.715 120.400 -0.016 0.000 2.422 112 K HA 0.565 4.885 4.320 0.000 0.000 0.251 112 K C -1.646 174.970 176.600 0.027 0.000 0.933 112 K CA -0.499 55.791 56.287 0.005 0.000 0.798 112 K CB 2.160 34.660 32.500 0.000 0.000 1.238 112 K HN 0.368 nan 8.250 nan 0.000 0.428 113 V N 6.438 126.376 119.914 0.041 0.000 2.390 113 V HA -0.008 4.112 4.120 0.000 0.000 0.260 113 V C 1.347 177.463 176.094 0.037 0.000 1.043 113 V CA 0.294 62.624 62.300 0.050 0.000 1.047 113 V CB 0.222 32.079 31.823 0.057 0.000 1.066 113 V HN 0.808 nan 8.190 nan 0.000 0.481 114 L N 4.115 125.363 121.223 0.042 0.000 2.068 114 L HA 0.157 4.497 4.340 0.000 0.000 0.204 114 L C 0.897 177.787 176.870 0.034 0.000 1.076 114 L CA 1.327 56.190 54.840 0.038 0.000 0.753 114 L CB 0.375 42.463 42.059 0.050 0.000 0.910 114 L HN 0.803 nan 8.230 nan 0.000 0.439 115 N N -1.343 117.380 118.700 0.038 0.000 2.504 115 N HA 0.342 5.082 4.740 0.000 0.000 0.268 115 N C -1.594 173.932 175.510 0.027 0.000 1.184 115 N CA -0.508 52.559 53.050 0.029 0.000 0.875 115 N CB 1.450 39.957 38.487 0.032 0.000 1.630 115 N HN 0.052 nan 8.380 nan 0.000 0.486 116 I N 2.505 123.081 120.570 0.011 0.000 2.437 116 I HA 0.244 4.414 4.170 0.000 0.000 0.279 116 I C -0.349 175.777 176.117 0.015 0.000 1.028 116 I CA -0.918 60.386 61.300 0.005 0.000 1.142 116 I CB 0.961 38.935 38.000 -0.042 0.000 1.266 116 I HN 0.591 nan 8.210 nan 0.000 0.461 117 D N 6.940 127.358 120.400 0.030 0.000 2.371 117 D HA 0.143 4.783 4.640 0.000 0.000 0.242 117 D C -2.075 174.243 176.300 0.032 0.000 1.218 117 D CA -1.669 52.347 54.000 0.026 0.000 0.945 117 D CB 0.796 41.609 40.800 0.023 0.000 1.137 117 D HN 0.152 nan 8.370 nan 0.000 0.464 118 P HA -0.062 nan 4.420 nan 0.000 0.222 118 P C 1.101 178.420 177.300 0.031 0.000 1.147 118 P CA 1.348 64.462 63.100 0.025 0.000 0.790 118 P CB 0.127 31.836 31.700 0.014 0.000 0.780 119 K N -0.778 119.639 120.400 0.029 0.000 2.487 119 K HA 0.092 4.412 4.320 0.000 0.000 0.192 119 K C 0.154 176.783 176.600 0.049 0.000 1.027 119 K CA 0.300 56.602 56.287 0.025 0.000 1.054 119 K CB -0.090 32.417 32.500 0.012 0.000 0.824 119 K HN -0.170 nan 8.250 nan 0.000 0.510 120 M N -0.484 119.170 119.600 0.090 0.000 2.976 120 M HA -0.204 4.276 4.480 0.000 0.000 0.209 120 M C -0.992 175.433 176.300 0.208 0.000 0.579 120 M CA 1.205 56.619 55.300 0.190 0.000 0.783 120 M CB -2.297 30.406 32.600 0.171 0.000 2.807 120 M HN 0.039 nan 8.290 nan 0.000 0.362 121 K N 0.332 120.804 120.400 0.120 0.000 2.154 121 K HA 0.671 4.991 4.320 0.000 0.000 0.264 121 K C 0.332 177.003 176.600 0.118 0.000 1.008 121 K CA -0.582 55.774 56.287 0.115 0.000 0.937 121 K CB 1.687 34.227 32.500 0.067 0.000 1.002 121 K HN 0.021 nan 8.250 nan 0.000 0.469 122 V N 1.777 121.771 119.914 0.135 0.000 2.487 122 V HA 0.193 4.313 4.120 0.000 0.000 0.298 122 V C -0.490 175.686 176.094 0.137 0.000 1.028 122 V CA -0.818 61.549 62.300 0.112 0.000 0.860 122 V CB 1.897 33.786 31.823 0.110 0.000 0.991 122 V HN 0.776 nan 8.190 nan 0.000 0.427 123 T N 6.655 121.278 114.554 0.116 0.000 2.749 123 T HA 0.598 4.948 4.350 0.000 0.000 0.287 123 T C -0.162 174.611 174.700 0.121 0.000 0.970 123 T CA -0.200 61.987 62.100 0.146 0.000 0.980 123 T CB 0.535 69.474 68.868 0.118 0.000 0.924 123 T HN 0.326 nan 8.240 nan 0.000 0.456 124 L N 2.476 123.779 121.223 0.133 0.000 2.379 124 L HA 0.705 5.046 4.340 0.000 0.000 0.269 124 L C 0.734 177.647 176.870 0.072 0.000 1.084 124 L CA -0.655 54.235 54.840 0.084 0.000 0.802 124 L CB 1.595 43.691 42.059 0.061 0.000 1.175 124 L HN 0.531 nan 8.230 nan 0.000 0.448 125 T N 1.215 115.792 114.554 0.038 0.000 2.909 125 T HA 0.478 4.828 4.350 0.000 0.000 0.299 125 T C 0.184 174.878 174.700 -0.010 0.000 1.073 125 T CA -0.542 61.575 62.100 0.027 0.000 0.999 125 T CB 1.390 70.276 68.868 0.030 0.000 1.098 125 T HN 0.592 nan 8.240 nan 0.000 0.477 126 M N 2.141 121.728 119.600 -0.022 0.000 2.306 126 M HA 0.253 4.733 4.480 0.000 0.000 0.292 126 M C 0.535 176.809 176.300 -0.042 0.000 1.018 126 M CA -0.055 55.211 55.300 -0.058 0.000 1.007 126 M CB 0.451 32.990 32.600 -0.100 0.000 1.510 126 M HN 0.425 nan 8.290 nan 0.000 0.537 127 K N 2.195 122.586 120.400 -0.016 0.000 2.449 127 K HA 0.152 4.472 4.320 0.000 0.000 0.237 127 K C -0.910 175.683 176.600 -0.011 0.000 1.265 127 K CA 0.341 56.622 56.287 -0.009 0.000 1.193 127 K CB -0.433 32.071 32.500 0.007 0.000 1.515 127 K HN 0.146 nan 8.250 nan 0.000 0.259 128 D N -0.788 119.599 120.400 -0.023 0.000 2.599 128 D HA 0.103 4.743 4.640 0.000 0.000 0.252 128 D C 0.763 177.047 176.300 -0.027 0.000 1.232 128 D CA -0.710 53.278 54.000 -0.020 0.000 0.819 128 D CB 1.380 42.170 40.800 -0.018 0.000 1.401 128 D HN 0.053 nan 8.370 nan 0.000 0.429 129 R N 1.115 121.604 120.500 -0.018 0.000 2.082 129 R HA -0.138 4.202 4.340 0.000 0.000 0.234 129 R C 1.847 178.132 176.300 -0.026 0.000 1.136 129 R CA 1.650 57.741 56.100 -0.016 0.000 0.935 129 R CB -0.430 29.867 30.300 -0.005 0.000 0.842 129 R HN 0.554 nan 8.270 nan 0.000 0.430 130 I N 1.416 121.972 120.570 -0.024 0.000 2.361 130 I HA -0.165 4.005 4.170 0.000 0.000 0.251 130 I C 0.437 176.505 176.117 -0.081 0.000 1.133 130 I CA 0.470 61.750 61.300 -0.032 0.000 1.413 130 I CB -0.208 37.783 38.000 -0.015 0.000 1.073 130 I HN 0.280 nan 8.210 nan 0.000 0.424 131 C N 2.675 121.923 119.300 -0.086 0.000 2.702 131 C HA 0.393 4.853 4.460 0.000 0.000 0.411 131 C C 0.765 175.650 174.990 -0.175 0.000 1.286 131 C CA -0.091 58.850 59.018 -0.128 0.000 1.979 131 C CB -0.847 26.833 27.740 -0.100 0.000 2.728 131 C HN 0.602 nan 8.230 nan 0.000 0.652 132 R N 2.592 122.948 120.500 -0.240 0.000 3.231 132 R HA 0.232 4.572 4.340 0.000 0.000 0.279 132 R C -3.518 172.564 176.300 -0.364 0.000 0.990 132 R CA -0.792 55.135 56.100 -0.288 0.000 0.879 132 R CB 0.588 30.693 30.300 -0.326 0.000 1.289 132 R HN 0.451 nan 8.270 nan 0.000 0.529 133 P HA 0.284 nan 4.420 nan 0.000 0.284 133 P C -0.222 176.801 177.300 -0.462 0.000 1.253 133 P CA -0.427 62.457 63.100 -0.361 0.000 0.800 133 P CB 0.866 32.392 31.700 -0.289 0.000 0.961 134 I N 4.273 124.574 120.570 -0.448 0.000 2.241 134 I HA 0.188 4.358 4.170 0.000 0.000 0.294 134 I C 1.695 177.614 176.117 -0.329 0.000 1.145 134 I CA -0.451 60.541 61.300 -0.513 0.000 1.261 134 I CB 0.249 37.986 38.000 -0.439 0.000 1.475 134 I HN 0.156 nan 8.210 nan 0.000 0.533 135 R N 3.948 124.222 120.500 -0.376 0.000 2.161 135 R HA 0.130 4.470 4.340 0.000 0.000 0.213 135 R C 0.039 176.337 176.300 -0.004 0.000 1.055 135 R CA 0.788 56.791 56.100 -0.162 0.000 0.996 135 R CB 0.019 30.264 30.300 -0.091 0.000 0.901 135 R HN 0.525 nan 8.270 nan 0.000 0.456 136 F N -2.499 117.500 119.950 0.081 0.000 2.626 136 F HA 0.719 5.246 4.527 0.000 0.000 0.311 136 F C 0.171 176.152 175.800 0.302 0.000 1.088 136 F CA -0.819 57.266 58.000 0.141 0.000 0.949 136 F CB 1.092 40.159 39.000 0.111 0.000 1.322 136 F HN 0.191 nan 8.300 nan 0.000 0.461 137 G N 1.396 110.512 108.800 0.527 0.000 2.337 137 G HA2 0.241 4.201 3.960 0.000 0.000 0.197 137 G HA3 0.241 4.201 3.960 0.000 0.000 0.197 137 G C -1.608 173.411 174.900 0.197 0.000 1.238 137 G CA -0.885 44.443 45.100 0.379 0.000 1.119 137 G HN 0.913 nan 8.290 nan 0.000 0.514 138 R N -1.102 119.448 120.500 0.084 0.000 2.739 138 R HA 0.683 5.023 4.340 0.000 0.000 0.271 138 R C -1.011 175.346 176.300 0.094 0.000 1.010 138 R CA -0.881 55.259 56.100 0.067 0.000 0.897 138 R CB 1.928 32.226 30.300 -0.003 0.000 1.236 138 R HN 0.506 nan 8.270 nan 0.000 0.466 139 I N 1.823 122.450 120.570 0.095 0.000 2.474 139 I HA 0.431 4.601 4.170 0.000 0.000 0.294 139 I C -0.584 175.563 176.117 0.051 0.000 1.005 139 I CA -1.022 60.335 61.300 0.095 0.000 1.113 139 I CB 2.221 40.274 38.000 0.088 0.000 1.289 139 I HN 0.150 nan 8.210 nan 0.000 0.436 140 V N 4.613 124.542 119.914 0.026 0.000 2.604 140 V HA 0.765 4.885 4.120 0.000 0.000 0.305 140 V C -0.181 175.946 176.094 0.055 0.000 1.043 140 V CA -0.587 61.718 62.300 0.009 0.000 0.888 140 V CB 1.739 33.463 31.823 -0.165 0.000 0.995 140 V HN 0.816 nan 8.190 nan 0.000 0.429 141 A N 6.059 128.971 122.820 0.154 0.000 2.343 141 A HA 0.965 5.285 4.320 0.000 0.000 0.308 141 A C -0.764 176.961 177.584 0.234 0.000 1.092 141 A CA -0.510 51.603 52.037 0.125 0.000 0.751 141 A CB 1.075 20.071 19.000 -0.006 0.000 1.203 141 A HN 1.059 nan 8.150 nan 0.000 0.452 142 I N -0.229 120.466 120.570 0.208 0.000 3.074 142 I HA 0.525 4.695 4.170 0.000 0.000 0.310 142 I C -0.268 175.971 176.117 0.203 0.000 1.153 142 I CA -1.131 60.293 61.300 0.208 0.000 0.993 142 I CB 1.940 40.026 38.000 0.143 0.000 1.237 142 I HN 0.530 nan 8.210 nan 0.000 0.443 143 N N 4.432 123.225 118.700 0.155 0.000 2.412 143 N HA 0.088 4.828 4.740 0.000 0.000 0.258 143 N C -1.603 173.946 175.510 0.066 0.000 1.236 143 N CA -1.060 52.060 53.050 0.115 0.000 0.882 143 N CB 1.125 39.657 38.487 0.076 0.000 1.066 143 N HN 0.527 nan 8.380 nan 0.000 0.465 144 P HA -0.147 nan 4.420 nan 0.000 0.218 144 P C 0.654 177.969 177.300 0.024 0.000 1.148 144 P CA 1.235 64.334 63.100 -0.002 0.000 0.822 144 P CB 0.027 31.708 31.700 -0.032 0.000 0.784 145 A N -0.551 122.287 122.820 0.030 0.000 2.248 145 A HA -0.066 4.254 4.320 0.000 0.000 0.210 145 A C 2.208 179.807 177.584 0.025 0.000 1.174 145 A CA 0.874 52.931 52.037 0.033 0.000 0.750 145 A CB -1.043 17.977 19.000 0.033 0.000 0.780 145 A HN 0.081 nan 8.150 nan 0.000 0.478 146 R N -1.526 118.988 120.500 0.024 0.000 2.437 146 R HA 0.286 4.626 4.340 0.000 0.000 0.257 146 R C 1.175 177.481 176.300 0.010 0.000 0.927 146 R CA 0.364 56.475 56.100 0.019 0.000 1.078 146 R CB -0.068 30.249 30.300 0.028 0.000 1.161 146 R HN 0.191 nan 8.270 nan 0.000 0.529 147 V N 2.170 122.089 119.914 0.008 0.000 2.261 147 V HA -0.108 4.013 4.120 0.000 0.000 0.246 147 V C -0.974 175.116 176.094 -0.008 0.000 1.047 147 V CA 1.986 64.283 62.300 -0.004 0.000 1.015 147 V CB -0.689 31.126 31.823 -0.013 0.000 0.642 147 V HN 0.291 nan 8.190 nan 0.000 0.446 148 P HA -0.206 nan 4.420 nan 0.000 0.223 148 P C 1.481 178.776 177.300 -0.008 0.000 1.144 148 P CA 1.440 64.535 63.100 -0.008 0.000 0.783 148 P CB -0.101 31.594 31.700 -0.007 0.000 0.771 149 R N 0.906 121.402 120.500 -0.007 0.000 2.100 149 R HA -0.027 4.313 4.340 0.000 0.000 0.220 149 R C 2.118 178.408 176.300 -0.017 0.000 1.091 149 R CA 1.141 57.235 56.100 -0.009 0.000 0.986 149 R CB -0.398 29.898 30.300 -0.008 0.000 0.888 149 R HN 0.112 nan 8.270 nan 0.000 0.444 150 V N -1.577 118.324 119.914 -0.022 0.000 2.871 150 V HA -0.027 4.093 4.120 0.000 0.000 0.256 150 V C 1.968 178.044 176.094 -0.029 0.000 1.082 150 V CA 1.116 63.397 62.300 -0.033 0.000 1.105 150 V CB -0.388 31.410 31.823 -0.043 0.000 0.713 150 V HN 0.198 nan 8.190 nan 0.000 0.473 151 I N 0.988 121.545 120.570 -0.021 0.000 2.494 151 I HA 0.405 4.575 4.170 0.000 0.000 0.250 151 I C 1.623 177.731 176.117 -0.014 0.000 1.112 151 I CA 1.007 62.296 61.300 -0.017 0.000 1.438 151 I CB -0.664 37.328 38.000 -0.014 0.000 1.111 151 I HN 0.588 nan 8.210 nan 0.000 0.431 152 G N 1.688 110.481 108.800 -0.013 0.000 2.796 152 G HA2 -0.319 3.641 3.960 0.000 0.000 0.226 152 G HA3 -0.319 3.641 3.960 0.000 0.000 0.226 152 G C -0.119 174.777 174.900 -0.007 0.000 1.381 152 G CA -0.408 44.687 45.100 -0.009 0.000 0.867 152 G HN 0.339 nan 8.290 nan 0.000 0.552 153 K N 0.908 121.306 120.400 -0.005 0.000 2.419 153 K HA 0.286 4.606 4.320 0.000 0.000 0.282 153 K C 1.057 177.654 176.600 -0.004 0.000 1.056 153 K CA 0.688 56.973 56.287 -0.004 0.000 1.035 153 K CB -0.201 32.298 32.500 -0.002 0.000 0.921 153 K HN 0.634 nan 8.250 nan 0.000 0.472 154 K N 2.832 123.229 120.400 -0.005 0.000 3.088 154 K HA -0.244 4.076 4.320 0.000 0.000 0.273 154 K C 0.558 177.155 176.600 -0.004 0.000 1.111 154 K CA 0.596 56.881 56.287 -0.004 0.000 0.803 154 K CB -1.878 30.620 32.500 -0.003 0.000 1.226 154 K HN 1.154 nan 8.250 nan 0.000 0.485 155 G N -0.288 108.508 108.800 -0.006 0.000 2.148 155 G HA2 -0.393 3.567 3.960 0.000 0.000 0.254 155 G HA3 -0.393 3.567 3.960 0.000 0.000 0.254 155 G C 0.866 175.762 174.900 -0.007 0.000 0.981 155 G CA 1.015 46.111 45.100 -0.007 0.000 0.670 155 G HN 0.690 nan 8.290 nan 0.000 0.528 156 S N -0.896 114.800 115.700 -0.006 0.000 2.402 156 S HA -0.085 4.385 4.470 0.000 0.000 0.233 156 S C 2.246 176.842 174.600 -0.008 0.000 1.030 156 S CA 1.735 59.932 58.200 -0.005 0.000 1.003 156 S CB -0.200 62.998 63.200 -0.003 0.000 0.813 156 S HN 0.320 nan 8.310 nan 0.000 0.477 157 M N 2.092 121.685 119.600 -0.011 0.000 2.115 157 M HA 0.163 4.643 4.480 0.000 0.000 0.261 157 M C 2.360 178.647 176.300 -0.021 0.000 1.079 157 M CA 1.219 56.509 55.300 -0.017 0.000 1.143 157 M CB -1.199 31.388 32.600 -0.021 0.000 1.332 157 M HN 0.441 nan 8.290 nan 0.000 0.421 158 I N -1.095 119.463 120.570 -0.022 0.000 2.264 158 I HA -0.327 3.843 4.170 0.000 0.000 0.248 158 I C 2.124 178.228 176.117 -0.021 0.000 1.111 158 I CA 1.389 62.674 61.300 -0.025 0.000 1.382 158 I CB -0.895 37.092 38.000 -0.021 0.000 1.060 158 I HN 0.230 nan 8.210 nan 0.000 0.418 159 K N 1.344 121.736 120.400 -0.014 0.000 2.009 159 K HA -0.140 4.180 4.320 0.000 0.000 0.210 159 K C 2.305 178.899 176.600 -0.011 0.000 1.049 159 K CA 1.583 57.864 56.287 -0.011 0.000 0.929 159 K CB -0.366 32.130 32.500 -0.007 0.000 0.714 159 K HN 0.334 nan 8.250 nan 0.000 0.440 160 L N 0.875 122.092 121.223 -0.009 0.000 2.043 160 L HA -0.253 4.087 4.340 0.000 0.000 0.212 160 L C 2.069 178.934 176.870 -0.008 0.000 1.075 160 L CA 1.130 55.967 54.840 -0.005 0.000 0.752 160 L CB -0.133 41.925 42.059 -0.002 0.000 0.891 160 L HN 0.170 nan 8.230 nan 0.000 0.432 161 L N -0.252 120.961 121.223 -0.016 0.000 2.027 161 L HA -0.203 4.137 4.340 0.000 0.000 0.206 161 L C 2.475 179.327 176.870 -0.031 0.000 1.074 161 L CA 1.683 56.509 54.840 -0.024 0.000 0.745 161 L CB -0.948 41.086 42.059 -0.041 0.000 0.898 161 L HN 0.152 nan 8.230 nan 0.000 0.433 162 K N -0.592 119.789 120.400 -0.032 0.000 2.026 162 K HA -0.158 4.162 4.320 0.000 0.000 0.208 162 K C 2.227 178.811 176.600 -0.026 0.000 1.048 162 K CA 1.741 58.007 56.287 -0.035 0.000 0.929 162 K CB -0.150 32.334 32.500 -0.026 0.000 0.713 162 K HN 0.467 nan 8.250 nan 0.000 0.439 163 S N 1.173 116.863 115.700 -0.017 0.000 2.343 163 S HA -0.139 4.331 4.470 0.000 0.000 0.212 163 S C 1.830 176.422 174.600 -0.013 0.000 1.033 163 S CA 0.734 58.927 58.200 -0.013 0.000 1.004 163 S CB -0.586 62.609 63.200 -0.008 0.000 0.977 163 S HN 0.185 nan 8.310 nan 0.000 0.427 164 E N 0.895 121.090 120.200 -0.008 0.000 2.339 164 E HA -0.081 4.269 4.350 0.000 0.000 0.201 164 E C 1.360 177.955 176.600 -0.008 0.000 1.015 164 E CA 0.980 57.377 56.400 -0.004 0.000 0.841 164 E CB -0.219 29.484 29.700 0.006 0.000 0.754 164 E HN 0.571 nan 8.360 nan 0.000 0.508 165 L N -0.772 120.441 121.223 -0.016 0.000 2.966 165 L HA 0.110 4.450 4.340 0.000 0.000 0.262 165 L C -0.361 176.489 176.870 -0.033 0.000 1.165 165 L CA -0.262 54.565 54.840 -0.023 0.000 0.978 165 L CB 0.544 42.589 42.059 -0.023 0.000 1.337 165 L HN -0.119 nan 8.230 nan 0.000 0.563 166 D N 1.413 121.794 120.400 -0.031 0.000 2.704 166 D HA -0.146 4.494 4.640 0.000 0.000 0.232 166 D C -0.347 175.924 176.300 -0.049 0.000 1.183 166 D CA 1.001 54.981 54.000 -0.033 0.000 0.647 166 D CB -0.409 40.374 40.800 -0.028 0.000 1.013 166 D HN 0.208 nan 8.370 nan 0.000 0.415 167 V N -2.626 117.250 119.914 -0.064 0.000 3.001 167 V HA 0.601 4.721 4.120 0.000 0.000 0.314 167 V C 0.080 176.102 176.094 -0.120 0.000 1.099 167 V CA -1.126 61.113 62.300 -0.101 0.000 0.989 167 V CB 2.228 33.976 31.823 -0.125 0.000 1.040 167 V HN 0.027 nan 8.190 nan 0.000 0.434 168 Q N 2.299 121.989 119.800 -0.184 0.000 2.261 168 Q HA 0.741 5.081 4.340 0.000 0.000 0.252 168 Q C -1.022 174.795 176.000 -0.304 0.000 0.915 168 Q CA -0.180 55.506 55.803 -0.195 0.000 0.915 168 Q CB 1.895 30.506 28.738 -0.212 0.000 1.204 168 Q HN 0.725 nan 8.270 nan 0.000 0.421 169 I N 1.824 122.309 120.570 -0.142 0.000 2.571 169 I HA 0.337 4.507 4.170 0.000 0.000 0.289 169 I C -1.060 175.084 176.117 0.045 0.000 1.115 169 I CA -0.981 60.256 61.300 -0.105 0.000 1.045 169 I CB 2.212 40.157 38.000 -0.092 0.000 1.238 169 I HN 0.282 nan 8.210 nan 0.000 0.424 170 V N 6.708 126.711 119.914 0.149 0.000 2.380 170 V HA 0.285 4.405 4.120 0.000 0.000 0.286 170 V C -0.054 176.104 176.094 0.106 0.000 1.015 170 V CA -0.691 61.712 62.300 0.170 0.000 0.834 170 V CB 1.914 33.904 31.823 0.279 0.000 1.009 170 V HN 0.417 nan 8.190 nan 0.000 0.428 171 V N 4.624 124.564 119.914 0.044 0.000 2.408 171 V HA 0.494 4.614 4.120 0.000 0.000 0.267 171 V C 1.124 177.217 176.094 -0.003 0.000 1.047 171 V CA 0.036 62.344 62.300 0.014 0.000 0.937 171 V CB 1.222 33.040 31.823 -0.007 0.000 0.999 171 V HN 0.893 nan 8.190 nan 0.000 0.472 172 G N 3.327 112.117 108.800 -0.016 0.000 2.476 172 G HA2 0.297 4.257 3.960 0.000 0.000 0.269 172 G HA3 0.297 4.257 3.960 0.000 0.000 0.269 172 G C 0.547 175.373 174.900 -0.123 0.000 1.195 172 G CA -0.355 44.708 45.100 -0.062 0.000 0.843 172 G HN 0.594 nan 8.290 nan 0.000 0.545 173 Q N 0.677 120.366 119.800 -0.185 0.000 2.167 173 Q HA -0.143 4.197 4.340 0.000 0.000 0.202 173 Q C 2.239 177.897 176.000 -0.570 0.000 0.970 173 Q CA 1.585 57.236 55.803 -0.253 0.000 0.855 173 Q CB -0.296 28.370 28.738 -0.119 0.000 0.911 173 Q HN 0.951 nan 8.270 nan 0.000 0.438 174 N N -0.804 117.385 118.700 -0.852 0.000 2.609 174 N HA -0.029 4.711 4.740 0.000 0.000 0.190 174 N C 1.012 176.385 175.510 -0.227 0.000 1.157 174 N CA 0.609 53.130 53.050 -0.880 0.000 0.918 174 N CB 0.108 38.251 38.487 -0.573 0.000 0.978 174 N HN 0.229 nan 8.380 nan 0.000 0.448 175 G N -0.125 108.608 108.800 -0.111 0.000 2.176 175 G HA2 -0.206 3.754 3.960 0.000 0.000 0.232 175 G HA3 -0.206 3.754 3.960 0.000 0.000 0.232 175 G C -0.228 174.740 174.900 0.113 0.000 0.986 175 G CA -0.286 44.848 45.100 0.057 0.000 0.643 175 G HN 0.210 nan 8.290 nan 0.000 0.522 176 L N 1.253 122.518 121.223 0.070 0.000 2.275 176 L HA 0.644 4.984 4.340 0.000 0.000 0.288 176 L C 0.385 177.276 176.870 0.036 0.000 1.046 176 L CA -0.552 54.319 54.840 0.053 0.000 0.805 176 L CB 1.238 43.319 42.059 0.037 0.000 1.193 176 L HN 0.090 nan 8.230 nan 0.000 0.426 177 I N 1.963 122.559 120.570 0.043 0.000 2.569 177 I HA 0.308 4.478 4.170 0.000 0.000 0.296 177 I C -1.008 175.179 176.117 0.116 0.000 1.028 177 I CA -0.611 60.721 61.300 0.054 0.000 1.082 177 I CB 2.426 40.420 38.000 -0.010 0.000 1.264 177 I HN 0.569 nan 8.210 nan 0.000 0.429 178 W N 7.027 128.293 121.300 -0.056 0.000 2.529 178 W HA 0.708 5.368 4.660 0.000 0.000 0.321 178 W C -1.725 174.771 176.519 -0.039 0.000 1.047 178 W CA -0.629 56.685 57.345 -0.053 0.000 1.216 178 W CB 1.214 30.634 29.460 -0.066 0.000 1.357 178 W HN 0.120 nan 8.180 nan 0.000 0.489 179 V N 6.427 125.892 119.914 -0.748 0.000 2.709 179 V HA 0.459 4.579 4.120 0.000 0.000 0.308 179 V C -0.862 174.719 176.094 -0.855 0.000 1.062 179 V CA -0.875 60.978 62.300 -0.745 0.000 0.901 179 V CB 1.642 33.257 31.823 -0.347 0.000 1.003 179 V HN 0.591 nan 8.190 nan 0.000 0.425 180 N N 1.727 119.971 118.700 -0.760 0.000 2.329 180 N HA 0.875 5.615 4.740 0.000 0.000 0.282 180 N C -0.268 175.117 175.510 -0.209 0.000 1.198 180 N CA 0.661 53.473 53.050 -0.396 0.000 0.790 180 N CB 2.469 40.787 38.487 -0.281 0.000 1.579 180 N HN 1.121 nan 8.380 nan 0.000 0.475 181 G N 0.943 109.681 108.800 -0.103 0.000 2.302 181 G HA2 0.014 3.974 3.960 0.000 0.000 0.264 181 G HA3 0.014 3.974 3.960 0.000 0.000 0.264 181 G C -1.688 173.173 174.900 -0.066 0.000 1.335 181 G CA -0.714 44.337 45.100 -0.082 0.000 0.982 181 G HN 0.750 nan 8.290 nan 0.000 0.473 182 D N 0.509 120.874 120.400 -0.057 0.000 2.451 182 D HA 0.282 4.922 4.640 0.000 0.000 0.254 182 D C 2.043 178.319 176.300 -0.041 0.000 1.204 182 D CA 0.624 54.596 54.000 -0.046 0.000 0.896 182 D CB 0.723 41.499 40.800 -0.040 0.000 1.136 182 D HN 0.702 nan 8.370 nan 0.000 0.499 183 R N 3.489 123.969 120.500 -0.033 0.000 2.133 183 R HA -0.273 4.067 4.340 0.000 0.000 0.247 183 R C 1.553 177.840 176.300 -0.021 0.000 1.151 183 R CA 1.306 57.391 56.100 -0.024 0.000 0.971 183 R CB -0.228 30.064 30.300 -0.014 0.000 0.866 183 R HN 0.325 nan 8.270 nan 0.000 0.447 184 R N 0.668 121.155 120.500 -0.022 0.000 2.096 184 R HA 0.008 4.348 4.340 0.000 0.000 0.235 184 R C 2.151 178.438 176.300 -0.022 0.000 1.127 184 R CA 1.910 57.998 56.100 -0.020 0.000 0.968 184 R CB -0.088 30.199 30.300 -0.022 0.000 0.861 184 R HN 0.347 nan 8.270 nan 0.000 0.440 185 K N -0.404 119.978 120.400 -0.029 0.000 2.137 185 K HA 0.023 4.343 4.320 0.000 0.000 0.202 185 K C 1.844 178.421 176.600 -0.038 0.000 1.052 185 K CA 0.869 57.137 56.287 -0.031 0.000 0.961 185 K CB 0.160 32.637 32.500 -0.038 0.000 0.741 185 K HN -0.031 nan 8.250 nan 0.000 0.452 186 V N 1.844 121.727 119.914 -0.051 0.000 2.490 186 V HA -0.247 3.873 4.120 0.000 0.000 0.250 186 V C 2.383 178.449 176.094 -0.046 0.000 1.061 186 V CA 2.179 64.437 62.300 -0.070 0.000 1.064 186 V CB -0.485 31.289 31.823 -0.081 0.000 0.670 186 V HN 0.414 nan 8.190 nan 0.000 0.461 187 S N 0.297 115.985 115.700 -0.018 0.000 2.383 187 S HA -0.099 4.371 4.470 0.000 0.000 0.227 187 S C 1.933 176.551 174.600 0.031 0.000 1.026 187 S CA 1.384 59.589 58.200 0.008 0.000 0.981 187 S CB -0.586 62.624 63.200 0.017 0.000 0.818 187 S HN 0.556 nan 8.310 nan 0.000 0.472 188 I N 2.368 122.956 120.570 0.030 0.000 2.361 188 I HA -0.117 4.053 4.170 0.000 0.000 0.251 188 I C 3.058 179.229 176.117 0.090 0.000 1.133 188 I CA 1.016 62.367 61.300 0.084 0.000 1.413 188 I CB -0.740 37.289 38.000 0.050 0.000 1.073 188 I HN 0.417 nan 8.210 nan 0.000 0.424 189 A N 0.764 123.587 122.820 0.006 0.000 1.877 189 A HA -0.222 4.098 4.320 0.000 0.000 0.216 189 A C 2.226 179.748 177.584 -0.104 0.000 1.186 189 A CA 1.638 53.646 52.037 -0.048 0.000 0.620 189 A CB -0.594 18.352 19.000 -0.090 0.000 0.822 189 A HN 0.405 nan 8.150 nan 0.000 0.443 190 E N -0.296 119.838 120.200 -0.111 0.000 2.021 190 E HA -0.263 4.087 4.350 0.000 0.000 0.200 190 E C 2.028 178.516 176.600 -0.187 0.000 1.015 190 E CA 1.689 57.963 56.400 -0.210 0.000 0.824 190 E CB -0.302 29.364 29.700 -0.056 0.000 0.762 190 E HN 0.723 nan 8.360 nan 0.000 0.454 191 E N 0.186 120.409 120.200 0.039 0.000 2.108 191 E HA -0.282 4.068 4.350 0.000 0.000 0.203 191 E C 2.010 178.565 176.600 -0.074 0.000 1.022 191 E CA 1.273 57.754 56.400 0.136 0.000 0.823 191 E CB -0.213 29.692 29.700 0.340 0.000 0.744 191 E HN 0.285 nan 8.360 nan 0.000 0.456 192 A N 0.756 123.500 122.820 -0.127 0.000 1.930 192 A HA -0.118 4.202 4.320 0.000 0.000 0.217 192 A C 2.143 179.570 177.584 -0.261 0.000 1.175 192 A CA 0.909 52.739 52.037 -0.345 0.000 0.627 192 A CB -0.427 18.490 19.000 -0.139 0.000 0.815 192 A HN 0.150 nan 8.150 nan 0.000 0.443 193 I N -1.990 118.433 120.570 -0.246 0.000 2.394 193 I HA -0.246 3.924 4.170 0.000 0.000 0.251 193 I C 2.259 178.253 176.117 -0.206 0.000 1.136 193 I CA 1.229 62.373 61.300 -0.258 0.000 1.425 193 I CB -0.389 37.399 38.000 -0.353 0.000 1.079 193 I HN 0.426 nan 8.210 nan 0.000 0.425 194 Y N 0.436 120.684 120.300 -0.087 0.000 2.263 194 Y HA -0.141 4.409 4.550 0.000 0.000 0.292 194 Y C 2.523 178.360 175.900 -0.105 0.000 1.130 194 Y CA 0.412 58.468 58.100 -0.073 0.000 1.179 194 Y CB 0.056 38.486 38.460 -0.049 0.000 0.998 194 Y HN 0.070 nan 8.280 nan 0.000 0.532 195 L N -0.169 121.028 121.223 -0.043 0.000 1.994 195 L HA -0.266 4.075 4.340 0.000 0.000 0.208 195 L C 2.205 179.016 176.870 -0.097 0.000 1.071 195 L CA 1.525 56.287 54.840 -0.129 0.000 0.745 195 L CB -0.646 41.199 42.059 -0.356 0.000 0.892 195 L HN 0.321 nan 8.230 nan 0.000 0.431 196 I N -0.185 120.315 120.570 -0.117 0.000 2.248 196 I HA -0.341 3.829 4.170 0.000 0.000 0.248 196 I C 2.630 178.725 176.117 -0.036 0.000 1.107 196 I CA 1.419 62.672 61.300 -0.079 0.000 1.373 196 I CB -0.294 37.655 38.000 -0.085 0.000 1.055 196 I HN 0.392 nan 8.210 nan 0.000 0.418 197 E N 0.700 120.898 120.200 -0.003 0.000 2.107 197 E HA -0.235 4.115 4.350 0.000 0.000 0.191 197 E C 2.094 178.703 176.600 0.015 0.000 0.982 197 E CA 1.055 57.473 56.400 0.030 0.000 0.809 197 E CB 0.100 29.861 29.700 0.102 0.000 0.756 197 E HN 0.586 nan 8.360 nan 0.000 0.459 198 Q N 0.359 120.163 119.800 0.007 0.000 2.269 198 Q HA -0.047 4.293 4.340 0.000 0.000 0.201 198 Q C 0.189 176.165 176.000 -0.041 0.000 0.946 198 Q CA 0.055 55.849 55.803 -0.014 0.000 0.877 198 Q CB 0.139 28.869 28.738 -0.013 0.000 0.963 198 Q HN 0.043 nan 8.270 nan 0.000 0.472 199 E N 0.746 120.918 120.200 -0.045 0.000 3.072 199 E HA -0.137 4.213 4.350 0.000 0.000 0.241 199 E C 0.335 176.873 176.600 -0.102 0.000 0.962 199 E CA 0.334 56.698 56.400 -0.059 0.000 0.955 199 E CB 0.496 30.169 29.700 -0.045 0.000 0.899 199 E HN 0.302 nan 8.360 nan 0.000 0.547 200 A N 5.757 128.469 122.820 -0.179 0.000 2.016 200 A HA -0.041 4.279 4.320 0.000 0.000 0.217 200 A C 0.119 177.333 177.584 -0.617 0.000 1.162 200 A CA 0.767 52.567 52.037 -0.395 0.000 0.662 200 A CB 0.040 18.739 19.000 -0.502 0.000 0.812 200 A HN 0.638 nan 8.150 nan 0.000 0.450 201 H N -0.223 118.849 119.070 0.004 0.000 2.906 201 H HA 0.269 4.825 4.556 0.000 0.000 0.324 201 H C -0.884 174.446 175.328 0.002 0.000 0.973 201 H CA -0.372 55.679 56.048 0.004 0.000 1.321 201 H CB 0.764 30.530 29.762 0.006 0.000 1.535 201 H HN 0.064 nan 8.280 nan 0.000 0.518 202 T N 3.300 117.910 114.554 0.093 0.000 4.058 202 T HA 0.038 4.388 4.350 0.000 0.000 0.252 202 T C 1.218 175.950 174.700 0.053 0.000 1.264 202 T CA -0.407 61.724 62.100 0.052 0.000 1.094 202 T CB -0.015 68.870 68.868 0.028 0.000 1.316 202 T HN 0.556 nan 8.240 nan 0.000 0.872 203 E N 1.810 122.047 120.200 0.061 0.000 2.011 203 E HA 0.133 4.483 4.350 0.000 0.000 0.191 203 E C 1.655 178.272 176.600 0.027 0.000 0.979 203 E CA 0.649 57.073 56.400 0.040 0.000 0.822 203 E CB -0.586 29.136 29.700 0.036 0.000 0.782 203 E HN 0.390 nan 8.360 nan 0.000 0.459 204 G N 0.811 109.627 108.800 0.027 0.000 4.757 204 G HA2 0.226 4.186 3.960 0.000 0.000 0.303 204 G HA3 0.226 4.186 3.960 0.000 0.000 0.303 204 G C 0.505 175.417 174.900 0.020 0.000 1.318 204 G CA -0.447 44.665 45.100 0.020 0.000 1.020 204 G HN 0.117 nan 8.290 nan 0.000 0.589 205 L N 0.251 121.485 121.223 0.018 0.000 2.043 205 L HA -0.108 4.232 4.340 0.000 0.000 0.212 205 L C 2.578 179.451 176.870 0.004 0.000 1.075 205 L CA 2.054 56.899 54.840 0.008 0.000 0.752 205 L CB -0.677 41.382 42.059 0.001 0.000 0.891 205 L HN 0.290 nan 8.230 nan 0.000 0.432 206 T N -0.511 114.046 114.554 0.005 0.000 2.759 206 T HA -0.178 4.172 4.350 0.000 0.000 0.269 206 T C 1.433 176.141 174.700 0.013 0.000 1.042 206 T CA 1.534 63.637 62.100 0.005 0.000 1.140 206 T CB -0.145 68.726 68.868 0.005 0.000 0.864 206 T HN 0.397 nan 8.240 nan 0.000 0.455 207 D N 0.820 121.230 120.400 0.017 0.000 2.162 207 D HA 0.022 4.662 4.640 0.000 0.000 0.203 207 D C 2.360 178.682 176.300 0.036 0.000 0.967 207 D CA 0.689 54.704 54.000 0.024 0.000 0.840 207 D CB -0.101 40.712 40.800 0.021 0.000 0.972 207 D HN 0.380 nan 8.370 nan 0.000 0.482 208 R N 0.492 121.014 120.500 0.037 0.000 2.115 208 R HA -0.019 4.321 4.340 0.000 0.000 0.230 208 R C 2.361 178.709 176.300 0.080 0.000 1.111 208 R CA 0.429 56.562 56.100 0.055 0.000 0.976 208 R CB -0.216 30.109 30.300 0.041 0.000 0.870 208 R HN 0.041 nan 8.270 nan 0.000 0.445 209 V N 1.098 121.040 119.914 0.047 0.000 2.427 209 V HA -0.183 3.937 4.120 0.000 0.000 0.248 209 V C 2.390 178.556 176.094 0.119 0.000 1.051 209 V CA 1.922 64.254 62.300 0.052 0.000 1.048 209 V CB -0.517 31.303 31.823 -0.004 0.000 0.666 209 V HN 0.394 nan 8.190 nan 0.000 0.456 210 A N -0.388 122.478 122.820 0.078 0.000 1.969 210 A HA -0.219 4.101 4.320 0.000 0.000 0.218 210 A C 2.240 179.870 177.584 0.077 0.000 1.169 210 A CA 1.696 53.774 52.037 0.067 0.000 0.635 210 A CB -0.392 18.631 19.000 0.038 0.000 0.810 210 A HN 0.620 nan 8.150 nan 0.000 0.445 211 E N -1.736 118.518 120.200 0.089 0.000 2.358 211 E HA -0.084 4.266 4.350 0.000 0.000 0.195 211 E C 1.471 178.134 176.600 0.105 0.000 1.010 211 E CA 0.597 57.043 56.400 0.076 0.000 0.856 211 E CB -0.144 29.598 29.700 0.069 0.000 0.795 211 E HN 0.648 nan 8.360 nan 0.000 0.504 212 F N 0.613 120.563 119.950 -0.001 0.000 2.220 212 F HA 0.102 4.629 4.527 0.000 0.000 0.290 212 F C 1.725 177.522 175.800 -0.005 0.000 1.080 212 F CA 0.861 58.860 58.000 -0.001 0.000 1.318 212 F CB -0.025 38.976 39.000 0.002 0.000 1.063 212 F HN -0.059 nan 8.300 nan 0.000 0.498 213 I N 0.776 121.473 120.570 0.212 0.000 2.567 213 I HA -0.263 3.907 4.170 0.000 0.000 0.257 213 I C 2.397 178.495 176.117 -0.032 0.000 1.184 213 I CA 1.235 62.584 61.300 0.081 0.000 1.451 213 I CB -0.586 37.482 38.000 0.113 0.000 1.089 213 I HN 0.211 nan 8.210 nan 0.000 0.441 214 K N 1.613 121.998 120.400 -0.025 0.000 1.975 214 K HA -0.178 4.142 4.320 0.000 0.000 0.210 214 K C 2.426 178.977 176.600 -0.083 0.000 1.041 214 K CA 1.163 57.427 56.287 -0.038 0.000 0.942 214 K CB -0.152 32.340 32.500 -0.013 0.000 0.729 214 K HN 0.068 nan 8.250 nan 0.000 0.439 215 R N 0.294 120.727 120.500 -0.112 0.000 2.105 215 R HA -0.146 4.194 4.340 0.000 0.000 0.239 215 R C 2.319 178.500 176.300 -0.199 0.000 1.135 215 R CA 1.414 57.432 56.100 -0.137 0.000 0.967 215 R CB -0.097 30.121 30.300 -0.137 0.000 0.861 215 R HN 0.032 nan 8.270 nan 0.000 0.442 216 R N 0.986 121.295 120.500 -0.318 0.000 2.115 216 R HA -0.010 4.330 4.340 0.000 0.000 0.230 216 R C 1.691 177.884 176.300 -0.178 0.000 1.111 216 R CA 1.522 57.415 56.100 -0.344 0.000 0.976 216 R CB -0.030 29.921 30.300 -0.583 0.000 0.870 216 R HN 0.173 nan 8.270 nan 0.000 0.445 217 K N -0.522 119.801 120.400 -0.128 0.000 2.365 217 K HA 0.045 4.365 4.320 0.000 0.000 0.199 217 K C 1.778 178.338 176.600 -0.067 0.000 1.045 217 K CA 0.738 56.979 56.287 -0.077 0.000 0.962 217 K CB 0.018 32.486 32.500 -0.054 0.000 0.759 217 K HN 0.192 nan 8.250 nan 0.000 0.469 218 A N 2.025 124.799 122.820 -0.077 0.000 1.842 218 A HA -0.207 4.113 4.320 0.000 0.000 0.217 218 A C 1.141 178.693 177.584 -0.055 0.000 1.206 218 A CA 1.575 53.576 52.037 -0.060 0.000 0.630 218 A CB -0.719 18.243 19.000 -0.064 0.000 0.839 218 A HN 0.397 nan 8.150 nan 0.000 0.447 219 D N 0.000 120.362 120.400 -0.064 0.000 6.856 219 D HA 0.000 4.640 4.640 0.000 0.000 0.175 219 D CA 0.000 53.969 54.000 -0.052 0.000 0.868 219 D CB 0.000 40.766 40.800 -0.057 0.000 0.688 219 D HN 0.000 nan 8.370 nan 0.000 0.683