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 1txc_1_B DATA FIRST_RESID 1 DATA SEQUENCE GVFVFRDETS SSVAPAKLYK ALTKDSDTIA QKIDGPIQSI ELVEGNGGVG DATA SEQUENCE TIKKITANEG DKTSFVLQKV DAIDEANLGY DYSIVGGTGL PESLEKLSFE DATA SEQUENCE TKVVAGSGGG SISKVTLKFH TKGDAPLSDA VRDDALAKGA GFFKAIEGYV DATA SEQUENCE LANPAEY 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.955 3.960 -0.009 0.000 0.244 1 G C 0.000 174.848 174.900 -0.087 0.000 0.946 1 G CA 0.000 45.089 45.100 -0.018 0.000 0.502 2 V N 1.136 120.804 119.914 -0.410 0.000 2.357 2 V HA 0.659 4.773 4.120 -0.009 0.000 0.284 2 V C -0.931 174.813 176.094 -0.584 0.000 1.018 2 V CA -0.575 61.469 62.300 -0.427 0.000 0.841 2 V CB 0.664 32.220 31.823 -0.445 0.000 0.991 2 V HN 0.524 nan 8.190 nan 0.000 0.437 3 F N 3.532 123.425 119.950 -0.094 0.000 2.495 3 F HA 0.740 5.262 4.527 -0.009 0.000 0.327 3 F C 0.054 175.793 175.800 -0.102 0.000 1.103 3 F CA -0.943 56.988 58.000 -0.115 0.000 0.949 3 F CB 1.972 40.947 39.000 -0.042 0.000 1.142 3 F HN 0.178 nan 8.300 nan 0.000 0.457 4 V N 3.053 122.831 119.914 -0.226 0.000 2.715 4 V HA 0.581 4.696 4.120 -0.009 0.000 0.310 4 V C -0.925 174.798 176.094 -0.617 0.000 1.054 4 V CA -1.085 61.081 62.300 -0.224 0.000 0.928 4 V CB 2.027 33.745 31.823 -0.175 0.000 1.007 4 V HN 0.554 nan 8.190 nan 0.000 0.437 5 F N 2.108 122.113 119.950 0.093 0.000 2.588 5 F HA 0.677 5.199 4.527 -0.009 0.000 0.314 5 F C 0.153 175.980 175.800 0.044 0.000 1.134 5 F CA -0.657 57.388 58.000 0.074 0.000 0.961 5 F CB 1.991 41.061 39.000 0.117 0.000 1.239 5 F HN 0.295 nan 8.300 nan 0.000 0.448 6 R N 0.721 121.329 120.500 0.180 0.000 2.856 6 R HA 0.784 5.119 4.340 -0.009 0.000 0.258 6 R C -1.712 174.649 176.300 0.101 0.000 1.066 6 R CA -1.198 54.966 56.100 0.107 0.000 1.045 6 R CB 2.060 32.392 30.300 0.055 0.000 1.178 6 R HN 0.678 nan 8.270 nan 0.000 0.499 7 D N -0.416 120.021 120.400 0.062 0.000 2.722 7 D HA 0.133 4.767 4.640 -0.009 0.000 0.231 7 D C -1.810 174.494 176.300 0.007 0.000 1.218 7 D CA -0.398 53.625 54.000 0.037 0.000 0.753 7 D CB 1.469 42.291 40.800 0.036 0.000 1.471 7 D HN 0.439 nan 8.370 nan 0.000 0.455 8 E N 1.054 121.251 120.200 -0.005 0.000 2.272 8 E HA 0.635 4.980 4.350 -0.009 0.000 0.269 8 E C -1.177 175.403 176.600 -0.034 0.000 0.877 8 E CA -0.919 55.471 56.400 -0.018 0.000 0.755 8 E CB 2.294 31.997 29.700 0.005 0.000 1.192 8 E HN 0.271 nan 8.360 nan 0.000 0.422 9 T N 1.288 115.805 114.554 -0.062 0.000 2.881 9 T HA 0.339 4.683 4.350 -0.009 0.000 0.290 9 T C -0.473 174.242 174.700 0.025 0.000 1.000 9 T CA -0.638 61.435 62.100 -0.044 0.000 0.978 9 T CB 1.600 70.375 68.868 -0.154 0.000 0.997 9 T HN 0.208 nan 8.240 nan 0.000 0.443 10 S N 2.014 117.747 115.700 0.055 0.000 2.554 10 S HA 0.705 5.170 4.470 -0.009 0.000 0.278 10 S C -0.060 174.606 174.600 0.109 0.000 1.242 10 S CA -0.593 57.651 58.200 0.073 0.000 1.051 10 S CB 1.330 64.561 63.200 0.052 0.000 0.986 10 S HN 0.671 nan 8.310 nan 0.000 0.502 11 S N 0.639 116.408 115.700 0.114 0.000 2.570 11 S HA 0.440 4.905 4.470 -0.009 0.000 0.286 11 S C 0.814 175.453 174.600 0.065 0.000 1.099 11 S CA -0.526 57.741 58.200 0.111 0.000 0.913 11 S CB 1.364 64.661 63.200 0.162 0.000 1.085 11 S HN 0.705 nan 8.310 nan 0.000 0.480 12 S N 1.859 117.583 115.700 0.039 0.000 2.558 12 S HA 0.166 4.630 4.470 -0.009 0.000 0.217 12 S C 0.423 175.033 174.600 0.016 0.000 0.975 12 S CA -0.107 58.107 58.200 0.023 0.000 0.912 12 S CB -0.327 62.880 63.200 0.011 0.000 0.776 12 S HN 0.489 nan 8.310 nan 0.000 0.526 13 V N 2.854 122.775 119.914 0.012 0.000 2.555 13 V HA 0.540 4.655 4.120 -0.009 0.000 0.286 13 V C 0.970 177.081 176.094 0.029 0.000 1.044 13 V CA -0.492 61.808 62.300 0.000 0.000 1.026 13 V CB 0.149 31.949 31.823 -0.038 0.000 0.981 13 V HN 0.588 nan 8.190 nan 0.000 0.480 14 A N 7.017 129.857 122.820 0.033 0.000 2.498 14 A HA 0.322 4.636 4.320 -0.009 0.000 0.239 14 A C -1.013 176.610 177.584 0.065 0.000 1.068 14 A CA -0.698 51.367 52.037 0.047 0.000 0.766 14 A CB -0.245 18.784 19.000 0.047 0.000 1.003 14 A HN 0.747 nan 8.150 nan 0.000 0.497 15 P HA -0.306 nan 4.420 nan 0.000 0.214 15 P C 1.776 179.146 177.300 0.116 0.000 1.172 15 P CA 2.871 66.020 63.100 0.082 0.000 0.925 15 P CB 0.045 31.774 31.700 0.048 0.000 0.793 16 A N -0.587 122.293 122.820 0.100 0.000 1.917 16 A HA -0.290 4.024 4.320 -0.009 0.000 0.219 16 A C 2.104 179.800 177.584 0.186 0.000 1.182 16 A CA 2.340 54.461 52.037 0.139 0.000 0.633 16 A CB -1.207 17.852 19.000 0.099 0.000 0.819 16 A HN 0.190 nan 8.150 nan 0.000 0.448 17 K N -0.725 119.766 120.400 0.151 0.000 2.025 17 K HA 0.028 4.343 4.320 -0.009 0.000 0.207 17 K C 2.009 178.680 176.600 0.118 0.000 1.049 17 K CA 1.173 57.567 56.287 0.178 0.000 0.933 17 K CB -0.354 32.240 32.500 0.158 0.000 0.714 17 K HN 0.474 nan 8.250 nan 0.000 0.438 18 L N 0.398 121.670 121.223 0.082 0.000 2.083 18 L HA -0.217 4.118 4.340 -0.009 0.000 0.209 18 L C 2.413 179.347 176.870 0.107 0.000 1.083 18 L CA 1.420 56.286 54.840 0.043 0.000 0.752 18 L CB -0.219 41.893 42.059 0.088 0.000 0.899 18 L HN 0.225 nan 8.230 nan 0.000 0.433 19 Y N 0.880 121.206 120.300 0.044 0.000 2.200 19 Y HA -0.293 4.251 4.550 -0.009 0.000 0.290 19 Y C 2.697 178.606 175.900 0.016 0.000 1.137 19 Y CA 2.104 60.229 58.100 0.042 0.000 1.163 19 Y CB -0.169 38.324 38.460 0.054 0.000 0.988 19 Y HN 0.077 nan 8.280 nan 0.000 0.518 20 K N 0.183 120.619 120.400 0.059 0.000 2.032 20 K HA -0.196 4.119 4.320 -0.009 0.000 0.209 20 K C 2.233 178.811 176.600 -0.037 0.000 1.048 20 K CA 1.434 57.714 56.287 -0.012 0.000 0.927 20 K CB -0.464 32.116 32.500 0.133 0.000 0.712 20 K HN 0.355 nan 8.250 nan 0.000 0.441 21 A N 1.402 124.245 122.820 0.038 0.000 1.865 21 A HA -0.140 4.175 4.320 -0.009 0.000 0.217 21 A C 2.176 179.684 177.584 -0.126 0.000 1.191 21 A CA 1.559 53.586 52.037 -0.016 0.000 0.623 21 A CB -0.725 18.162 19.000 -0.189 0.000 0.826 21 A HN 0.350 nan 8.150 nan 0.000 0.444 22 L N -0.485 120.646 121.223 -0.153 0.000 2.093 22 L HA -0.134 4.200 4.340 -0.009 0.000 0.208 22 L C 2.829 179.544 176.870 -0.259 0.000 1.085 22 L CA 1.847 56.606 54.840 -0.135 0.000 0.755 22 L CB -0.533 41.514 42.059 -0.020 0.000 0.904 22 L HN 0.697 nan 8.230 nan 0.000 0.435 23 T N -4.844 109.424 114.554 -0.477 0.000 3.015 23 T HA 0.073 4.417 4.350 -0.009 0.000 0.250 23 T C 1.674 176.090 174.700 -0.474 0.000 1.057 23 T CA -0.018 61.642 62.100 -0.734 0.000 1.066 23 T CB 0.291 68.452 68.868 -1.179 0.000 0.959 23 T HN 0.185 nan 8.240 nan 0.000 0.488 24 K N 0.345 120.559 120.400 -0.310 0.000 2.387 24 K HA 0.207 4.522 4.320 -0.009 0.000 0.197 24 K C 0.907 177.443 176.600 -0.107 0.000 1.127 24 K CA 0.489 56.669 56.287 -0.178 0.000 0.950 24 K CB 0.584 33.005 32.500 -0.132 0.000 1.017 24 K HN 0.133 nan 8.250 nan 0.000 0.519 25 D N 0.417 120.769 120.400 -0.080 0.000 2.389 25 D HA -0.035 4.600 4.640 -0.009 0.000 0.206 25 D C 1.713 177.962 176.300 -0.085 0.000 1.055 25 D CA 0.551 54.526 54.000 -0.043 0.000 0.856 25 D CB 0.364 41.205 40.800 0.069 0.000 0.957 25 D HN 0.045 nan 8.370 nan 0.000 0.509 26 S N 0.980 116.619 115.700 -0.102 0.000 2.383 26 S HA -0.208 4.257 4.470 -0.009 0.000 0.229 26 S C 1.517 176.086 174.600 -0.051 0.000 1.030 26 S CA 1.132 59.276 58.200 -0.093 0.000 1.002 26 S CB -0.233 62.976 63.200 0.016 0.000 0.829 26 S HN -0.037 nan 8.310 nan 0.000 0.467 27 D N 1.586 121.959 120.400 -0.046 0.000 2.123 27 D HA -0.042 4.593 4.640 -0.009 0.000 0.196 27 D C 2.071 178.338 176.300 -0.056 0.000 0.992 27 D CA 1.798 55.777 54.000 -0.036 0.000 0.833 27 D CB -0.827 39.946 40.800 -0.044 0.000 0.954 27 D HN 0.505 nan 8.370 nan 0.000 0.455 28 T N 0.420 114.927 114.554 -0.079 0.000 2.851 28 T HA 0.051 4.396 4.350 -0.009 0.000 0.262 28 T C 2.197 176.805 174.700 -0.153 0.000 1.043 28 T CA 0.209 62.253 62.100 -0.093 0.000 1.140 28 T CB -0.041 68.778 68.868 -0.081 0.000 0.872 28 T HN 0.123 nan 8.240 nan 0.000 0.446 29 I N 1.675 122.107 120.570 -0.230 0.000 2.208 29 I HA -0.221 3.944 4.170 -0.009 0.000 0.245 29 I C 2.934 178.873 176.117 -0.297 0.000 1.097 29 I CA 1.148 62.199 61.300 -0.415 0.000 1.363 29 I CB -0.512 37.161 38.000 -0.546 0.000 1.051 29 I HN 0.192 nan 8.210 nan 0.000 0.413 30 A N 0.309 123.021 122.820 -0.180 0.000 1.986 30 A HA -0.278 4.036 4.320 -0.009 0.000 0.220 30 A C 2.194 179.734 177.584 -0.073 0.000 1.171 30 A CA 1.810 53.792 52.037 -0.092 0.000 0.640 30 A CB -0.573 18.441 19.000 0.023 0.000 0.811 30 A HN 0.554 nan 8.150 nan 0.000 0.451 31 Q N -0.906 118.847 119.800 -0.077 0.000 2.331 31 Q HA 0.018 4.353 4.340 -0.009 0.000 0.203 31 Q C 1.817 177.779 176.000 -0.062 0.000 0.944 31 Q CA 0.977 56.748 55.803 -0.054 0.000 0.892 31 Q CB 0.019 28.730 28.738 -0.045 0.000 0.983 31 Q HN 0.626 nan 8.270 nan 0.000 0.482 32 K N 0.668 121.006 120.400 -0.102 0.000 2.186 32 K HA 0.068 4.383 4.320 -0.009 0.000 0.202 32 K C 1.162 177.728 176.600 -0.057 0.000 1.052 32 K CA 0.383 56.620 56.287 -0.083 0.000 0.965 32 K CB 0.152 32.577 32.500 -0.125 0.000 0.746 32 K HN 0.257 nan 8.250 nan 0.000 0.457 33 I N -0.949 119.568 120.570 -0.088 0.000 2.797 33 I HA 0.234 4.398 4.170 -0.009 0.000 0.310 33 I C -0.492 175.608 176.117 -0.029 0.000 0.990 33 I CA -0.698 60.575 61.300 -0.045 0.000 1.228 33 I CB 1.043 39.003 38.000 -0.068 0.000 1.406 33 I HN -0.194 nan 8.210 nan 0.000 0.534 34 D N 3.276 123.669 120.400 -0.011 0.000 2.479 34 D HA 0.570 5.205 4.640 -0.009 0.000 0.218 34 D C -0.047 176.252 176.300 -0.001 0.000 1.131 34 D CA 0.043 54.040 54.000 -0.004 0.000 0.916 34 D CB 0.555 41.357 40.800 0.002 0.000 1.022 34 D HN 0.874 nan 8.370 nan 0.000 0.515 35 G N 2.707 111.508 108.800 0.001 0.000 3.105 35 G HA2 0.385 4.340 3.960 -0.009 0.000 0.277 35 G HA3 0.385 4.340 3.960 -0.009 0.000 0.277 35 G C -1.668 173.248 174.900 0.028 0.000 1.375 35 G CA -1.023 44.086 45.100 0.015 0.000 0.962 35 G HN 0.210 nan 8.290 nan 0.000 0.541 36 P HA 0.074 nan 4.420 nan 0.000 0.218 36 P C 0.596 177.924 177.300 0.047 0.000 1.149 36 P CA 0.445 63.573 63.100 0.046 0.000 0.817 36 P CB 0.159 31.893 31.700 0.056 0.000 0.785 37 I N 0.795 121.400 120.570 0.058 0.000 2.587 37 I HA -0.067 4.098 4.170 -0.009 0.000 0.284 37 I C 1.506 177.642 176.117 0.032 0.000 1.134 37 I CA 0.158 61.490 61.300 0.053 0.000 1.410 37 I CB 0.658 38.706 38.000 0.080 0.000 1.392 37 I HN 0.015 nan 8.210 nan 0.000 0.545 38 Q N 4.101 123.918 119.800 0.029 0.000 2.324 38 Q HA 0.119 4.454 4.340 -0.009 0.000 0.207 38 Q C 0.354 176.359 176.000 0.008 0.000 0.928 38 Q CA 0.533 56.346 55.803 0.017 0.000 0.890 38 Q CB 0.555 29.305 28.738 0.020 0.000 1.001 38 Q HN 0.832 nan 8.270 nan 0.000 0.517 39 S N -0.819 114.887 115.700 0.009 0.000 2.567 39 S HA 0.659 5.124 4.470 -0.009 0.000 0.270 39 S C -0.951 173.647 174.600 -0.003 0.000 1.152 39 S CA -0.894 57.304 58.200 -0.003 0.000 0.835 39 S CB 1.182 64.376 63.200 -0.011 0.000 1.115 39 S HN 0.101 nan 8.310 nan 0.000 0.459 40 I N 1.306 121.868 120.570 -0.012 0.000 2.468 40 I HA 0.443 4.608 4.170 -0.009 0.000 0.284 40 I C -0.396 175.708 176.117 -0.022 0.000 1.038 40 I CA -0.253 61.038 61.300 -0.016 0.000 1.083 40 I CB 1.815 39.802 38.000 -0.020 0.000 1.223 40 I HN 0.778 nan 8.210 nan 0.000 0.443 41 E N 7.108 127.293 120.200 -0.024 0.000 2.166 41 E HA 0.468 4.813 4.350 -0.009 0.000 0.275 41 E C -1.200 175.386 176.600 -0.023 0.000 0.941 41 E CA -0.746 55.636 56.400 -0.028 0.000 0.784 41 E CB 1.603 31.278 29.700 -0.042 0.000 1.115 41 E HN 0.549 nan 8.360 nan 0.000 0.399 42 L N 5.511 126.722 121.223 -0.020 0.000 2.295 42 L HA 0.149 4.483 4.340 -0.009 0.000 0.288 42 L C 0.987 177.849 176.870 -0.014 0.000 1.079 42 L CA -0.446 54.386 54.840 -0.014 0.000 0.830 42 L CB 1.011 43.063 42.059 -0.011 0.000 1.200 42 L HN 0.576 nan 8.230 nan 0.000 0.438 43 V N 1.626 121.533 119.914 -0.012 0.000 2.649 43 V HA -0.004 4.110 4.120 -0.009 0.000 0.248 43 V C 0.516 176.605 176.094 -0.007 0.000 1.054 43 V CA 1.065 63.357 62.300 -0.013 0.000 1.073 43 V CB -0.200 31.617 31.823 -0.010 0.000 0.699 43 V HN 0.779 nan 8.190 nan 0.000 0.463 44 E N -1.317 118.882 120.200 -0.002 0.000 2.347 44 E HA 0.515 4.860 4.350 -0.009 0.000 0.285 44 E C -0.344 176.259 176.600 0.004 0.000 0.925 44 E CA 0.480 56.881 56.400 0.001 0.000 0.779 44 E CB 1.396 31.098 29.700 0.003 0.000 1.233 44 E HN 0.469 nan 8.360 nan 0.000 0.414 45 G N 3.217 112.019 108.800 0.005 0.000 2.655 45 G HA2 -0.160 3.795 3.960 -0.009 0.000 0.680 45 G HA3 -0.160 3.795 3.960 -0.009 0.000 0.680 45 G C -0.244 174.661 174.900 0.007 0.000 1.302 45 G CA -0.187 44.918 45.100 0.008 0.000 0.872 45 G HN 0.507 nan 8.290 nan 0.000 0.540 46 N N 0.742 119.449 118.700 0.012 0.000 2.177 46 N HA 0.341 5.076 4.740 -0.009 0.000 0.218 46 N C 1.543 177.062 175.510 0.015 0.000 1.182 46 N CA 1.413 54.469 53.050 0.010 0.000 0.882 46 N CB 1.389 39.882 38.487 0.010 0.000 1.052 46 N HN 2.025 nan 8.380 nan 0.000 0.519 47 G N -0.199 108.615 108.800 0.024 0.000 2.380 47 G HA2 -0.170 3.784 3.960 -0.009 0.000 0.197 47 G HA3 -0.170 3.784 3.960 -0.009 0.000 0.197 47 G C 0.510 175.449 174.900 0.066 0.000 1.001 47 G CA -0.229 44.895 45.100 0.040 0.000 0.668 47 G HN 0.500 nan 8.290 nan 0.000 0.483 48 G N 0.011 108.843 108.800 0.053 0.000 2.653 48 G HA2 0.544 4.499 3.960 -0.009 0.000 0.265 48 G HA3 0.544 4.499 3.960 -0.009 0.000 0.265 48 G C 0.643 175.575 174.900 0.052 0.000 1.237 48 G CA 0.277 45.414 45.100 0.061 0.000 0.946 48 G HN 0.979 nan 8.290 nan 0.000 0.522 49 V N 0.612 120.555 119.914 0.047 0.000 2.720 49 V HA 0.340 4.455 4.120 -0.009 0.000 0.307 49 V C 1.756 177.861 176.094 0.019 0.000 1.071 49 V CA 2.012 64.328 62.300 0.026 0.000 1.199 49 V CB 0.414 32.251 31.823 0.023 0.000 0.900 49 V HN 1.902 nan 8.190 nan 0.000 0.494 50 G N 3.283 112.090 108.800 0.011 0.000 2.213 50 G HA2 -0.238 3.717 3.960 -0.009 0.000 0.236 50 G HA3 -0.238 3.717 3.960 -0.009 0.000 0.236 50 G C 0.345 175.253 174.900 0.013 0.000 0.991 50 G CA 0.076 45.182 45.100 0.010 0.000 0.629 50 G HN 0.806 nan 8.290 nan 0.000 0.517 51 T N 1.368 115.933 114.554 0.018 0.000 2.940 51 T HA 0.467 4.812 4.350 -0.009 0.000 0.309 51 T C 0.572 175.282 174.700 0.016 0.000 1.056 51 T CA 0.579 62.690 62.100 0.018 0.000 1.137 51 T CB 1.027 69.909 68.868 0.024 0.000 0.976 51 T HN 0.339 nan 8.240 nan 0.000 0.547 52 I N 3.450 124.028 120.570 0.013 0.000 2.382 52 I HA 0.336 4.501 4.170 -0.009 0.000 0.286 52 I C 0.216 176.339 176.117 0.010 0.000 1.002 52 I CA -0.692 60.618 61.300 0.016 0.000 1.135 52 I CB 1.257 39.267 38.000 0.017 0.000 1.288 52 I HN 0.380 nan 8.210 nan 0.000 0.448 53 K N 5.750 126.155 120.400 0.010 0.000 2.164 53 K HA 0.473 4.788 4.320 -0.009 0.000 0.258 53 K C -0.615 175.994 176.600 0.015 0.000 0.951 53 K CA -0.953 55.333 56.287 -0.001 0.000 0.844 53 K CB 2.480 34.967 32.500 -0.021 0.000 1.099 53 K HN 0.370 nan 8.250 nan 0.000 0.435 54 K N 4.147 124.552 120.400 0.009 0.000 2.367 54 K HA 0.328 4.643 4.320 -0.009 0.000 0.263 54 K C -0.997 175.621 176.600 0.031 0.000 1.000 54 K CA -0.397 55.909 56.287 0.032 0.000 0.891 54 K CB 0.543 33.027 32.500 -0.027 0.000 1.117 54 K HN 0.532 nan 8.250 nan 0.000 0.443 55 I N 3.896 124.508 120.570 0.070 0.000 2.330 55 I HA 0.191 4.356 4.170 -0.009 0.000 0.289 55 I C -0.178 176.004 176.117 0.109 0.000 1.001 55 I CA -0.709 60.621 61.300 0.051 0.000 1.193 55 I CB 1.876 39.877 38.000 0.002 0.000 1.345 55 I HN 0.504 nan 8.210 nan 0.000 0.461 56 T N 5.338 119.941 114.554 0.082 0.000 2.867 56 T HA 0.754 5.099 4.350 -0.009 0.000 0.282 56 T C -0.132 174.615 174.700 0.077 0.000 1.000 56 T CA -0.517 61.649 62.100 0.110 0.000 1.042 56 T CB 1.803 70.709 68.868 0.062 0.000 0.973 56 T HN 0.734 nan 8.240 nan 0.000 0.465 57 A N 2.466 125.337 122.820 0.085 0.000 2.556 57 A HA 0.651 4.966 4.320 -0.009 0.000 0.294 57 A C -0.687 176.930 177.584 0.055 0.000 1.091 57 A CA -0.959 51.115 52.037 0.060 0.000 0.704 57 A CB 1.212 20.245 19.000 0.055 0.000 1.300 57 A HN 0.846 nan 8.150 nan 0.000 0.406 58 N N 0.754 119.480 118.700 0.043 0.000 2.558 58 N HA 0.163 4.898 4.740 -0.009 0.000 0.233 58 N C -0.056 175.475 175.510 0.034 0.000 1.038 58 N CA -0.071 53.001 53.050 0.036 0.000 0.934 58 N CB 0.750 39.255 38.487 0.029 0.000 1.175 58 N HN 0.711 nan 8.380 nan 0.000 0.512 59 E N 3.090 123.310 120.200 0.033 0.000 2.461 59 E HA 0.055 4.400 4.350 -0.009 0.000 0.196 59 E C 1.153 177.767 176.600 0.024 0.000 1.129 59 E CA 0.794 57.211 56.400 0.028 0.000 0.902 59 E CB -0.273 29.441 29.700 0.024 0.000 0.963 59 E HN 0.974 nan 8.360 nan 0.000 0.503 60 G N 1.177 109.991 108.800 0.023 0.000 5.005 60 G HA2 -0.364 3.591 3.960 -0.009 0.000 0.251 60 G HA3 -0.364 3.591 3.960 -0.009 0.000 0.251 60 G C 0.737 175.647 174.900 0.017 0.000 1.536 60 G CA 0.174 45.286 45.100 0.019 0.000 1.060 60 G HN 0.493 nan 8.290 nan 0.000 0.683 61 D N 1.682 122.092 120.400 0.016 0.000 2.369 61 D HA 0.228 4.863 4.640 -0.009 0.000 0.211 61 D C 0.782 177.092 176.300 0.017 0.000 1.077 61 D CA 1.193 55.202 54.000 0.015 0.000 0.842 61 D CB 0.287 41.094 40.800 0.012 0.000 0.947 61 D HN 0.920 nan 8.370 nan 0.000 0.509 62 K N -0.656 119.756 120.400 0.020 0.000 2.571 62 K HA 0.453 4.768 4.320 -0.009 0.000 0.289 62 K C -1.029 175.590 176.600 0.031 0.000 1.028 62 K CA -0.812 55.489 56.287 0.023 0.000 0.895 62 K CB 1.343 33.855 32.500 0.019 0.000 1.534 62 K HN -0.086 nan 8.250 nan 0.000 0.421 63 T N -1.560 113.018 114.554 0.041 0.000 2.932 63 T HA 0.758 5.103 4.350 -0.009 0.000 0.289 63 T C -0.292 174.450 174.700 0.071 0.000 1.039 63 T CA -0.411 61.724 62.100 0.059 0.000 1.024 63 T CB 1.377 70.287 68.868 0.069 0.000 1.090 63 T HN 0.974 nan 8.240 nan 0.000 0.496 64 S N 0.600 116.356 115.700 0.093 0.000 2.636 64 S HA 0.851 5.316 4.470 -0.009 0.000 0.268 64 S C -1.445 173.253 174.600 0.164 0.000 1.159 64 S CA -1.144 57.097 58.200 0.069 0.000 0.815 64 S CB 1.234 64.420 63.200 -0.023 0.000 1.130 64 S HN 1.578 nan 8.310 nan 0.000 0.471 65 F N -0.829 119.126 119.950 0.008 0.000 2.668 65 F HA 0.876 5.397 4.527 -0.009 0.000 0.309 65 F C -1.264 174.540 175.800 0.006 0.000 1.117 65 F CA -0.975 57.028 58.000 0.004 0.000 0.951 65 F CB 1.210 40.210 39.000 0.001 0.000 1.323 65 F HN 0.883 nan 8.300 nan 0.000 0.451 66 V N 0.253 120.263 119.914 0.159 0.000 3.007 66 V HA 0.724 4.838 4.120 -0.009 0.000 0.311 66 V C -1.435 174.764 176.094 0.176 0.000 1.120 66 V CA -1.185 61.154 62.300 0.065 0.000 0.980 66 V CB 1.797 33.631 31.823 0.018 0.000 1.033 66 V HN 1.007 nan 8.190 nan 0.000 0.429 67 L N 3.164 124.471 121.223 0.140 0.000 2.275 67 L HA 0.614 4.949 4.340 -0.009 0.000 0.288 67 L C -0.025 176.893 176.870 0.080 0.000 1.046 67 L CA -0.137 54.776 54.840 0.122 0.000 0.805 67 L CB 1.460 43.591 42.059 0.120 0.000 1.193 67 L HN 0.840 nan 8.230 nan 0.000 0.426 68 Q N 4.128 123.965 119.800 0.061 0.000 2.312 68 Q HA 0.409 4.744 4.340 -0.009 0.000 0.263 68 Q C -1.140 174.895 176.000 0.059 0.000 0.995 68 Q CA -0.778 55.065 55.803 0.068 0.000 0.853 68 Q CB 2.310 31.054 28.738 0.010 0.000 1.300 68 Q HN 0.462 nan 8.270 nan 0.000 0.448 69 K N 2.833 123.283 120.400 0.085 0.000 2.345 69 K HA 0.386 4.701 4.320 -0.009 0.000 0.255 69 K C -1.445 175.190 176.600 0.059 0.000 0.934 69 K CA -0.665 55.654 56.287 0.053 0.000 0.801 69 K CB 1.718 34.239 32.500 0.034 0.000 1.137 69 K HN 0.439 nan 8.250 nan 0.000 0.424 70 V N 5.160 125.086 119.914 0.019 0.000 2.405 70 V HA 0.015 4.130 4.120 -0.009 0.000 0.264 70 V C 0.390 176.461 176.094 -0.037 0.000 1.048 70 V CA -0.073 62.207 62.300 -0.032 0.000 0.966 70 V CB 0.933 32.744 31.823 -0.020 0.000 1.015 70 V HN 0.874 nan 8.190 nan 0.000 0.477 71 D N 3.553 123.918 120.400 -0.058 0.000 2.162 71 D HA 0.250 4.884 4.640 -0.009 0.000 0.205 71 D C 0.730 177.005 176.300 -0.041 0.000 0.964 71 D CA 1.313 55.287 54.000 -0.043 0.000 0.847 71 D CB 0.565 41.340 40.800 -0.043 0.000 0.988 71 D HN 0.668 nan 8.370 nan 0.000 0.480 72 A N -0.141 122.636 122.820 -0.071 0.000 2.594 72 A HA 0.627 4.942 4.320 -0.009 0.000 0.296 72 A C -1.558 176.027 177.584 0.002 0.000 1.061 72 A CA -0.586 51.440 52.037 -0.019 0.000 0.689 72 A CB 1.139 20.141 19.000 0.004 0.000 1.280 72 A HN 0.020 nan 8.150 nan 0.000 0.406 73 I N 1.502 122.126 120.570 0.090 0.000 2.533 73 I HA 0.415 4.580 4.170 -0.009 0.000 0.290 73 I C -1.265 174.960 176.117 0.181 0.000 1.056 73 I CA -0.357 61.072 61.300 0.214 0.000 1.057 73 I CB 2.392 40.544 38.000 0.254 0.000 1.240 73 I HN 0.659 nan 8.210 nan 0.000 0.423 74 D N 5.608 126.137 120.400 0.215 0.000 2.468 74 D HA 0.175 4.809 4.640 -0.009 0.000 0.272 74 D C 0.720 177.084 176.300 0.107 0.000 1.221 74 D CA -0.197 53.879 54.000 0.127 0.000 0.860 74 D CB 0.778 41.628 40.800 0.082 0.000 1.190 74 D HN 0.527 nan 8.370 nan 0.000 0.509 75 E N 0.766 121.057 120.200 0.152 0.000 2.160 75 E HA -0.191 4.154 4.350 -0.009 0.000 0.195 75 E C 1.854 178.443 176.600 -0.018 0.000 0.991 75 E CA 1.159 57.639 56.400 0.132 0.000 0.810 75 E CB 0.286 30.100 29.700 0.189 0.000 0.742 75 E HN 0.508 nan 8.360 nan 0.000 0.466 76 A N 1.628 124.448 122.820 -0.000 0.000 1.877 76 A HA -0.188 4.127 4.320 -0.009 0.000 0.216 76 A C 1.559 179.102 177.584 -0.068 0.000 1.186 76 A CA 1.710 53.734 52.037 -0.021 0.000 0.620 76 A CB -0.366 18.634 19.000 0.001 0.000 0.822 76 A HN 0.172 nan 8.150 nan 0.000 0.443 77 N N -0.418 118.237 118.700 -0.076 0.000 2.268 77 N HA 0.392 5.127 4.740 -0.009 0.000 0.204 77 N C -0.398 174.996 175.510 -0.194 0.000 1.124 77 N CA -0.044 52.950 53.050 -0.094 0.000 0.838 77 N CB 0.165 38.629 38.487 -0.038 0.000 0.994 77 N HN 0.347 nan 8.380 nan 0.000 0.489 78 L N -0.478 120.494 121.223 -0.419 0.000 3.660 78 L HA -0.205 4.130 4.340 -0.009 0.000 0.440 78 L C 0.359 176.978 176.870 -0.419 0.000 1.262 78 L CA 0.286 54.519 54.840 -1.012 0.000 0.837 78 L CB -2.163 39.450 42.059 -0.743 0.000 1.689 78 L HN 0.267 nan 8.230 nan 0.000 0.890 79 G N -0.585 108.184 108.800 -0.052 0.000 2.420 79 G HA2 0.591 4.546 3.960 -0.009 0.000 0.331 79 G HA3 0.591 4.546 3.960 -0.009 0.000 0.331 79 G C -1.756 173.425 174.900 0.470 0.000 1.168 79 G CA -0.401 44.823 45.100 0.207 0.000 0.936 79 G HN 0.143 nan 8.290 nan 0.000 0.479 80 Y N 1.203 121.676 120.300 0.288 0.000 2.313 80 Y HA 0.348 4.894 4.550 -0.007 0.000 0.320 80 Y C -1.554 174.506 175.900 0.267 0.000 1.171 80 Y CA -1.040 57.229 58.100 0.282 0.000 1.093 80 Y CB 1.762 40.400 38.460 0.296 0.000 1.224 80 Y HN 0.500 nan 8.280 nan 0.000 0.421 81 D N 5.787 126.106 120.400 -0.136 0.000 2.481 81 D HA 0.490 5.125 4.640 -0.009 0.000 0.244 81 D C -1.146 175.054 176.300 -0.167 0.000 1.057 81 D CA 0.045 53.988 54.000 -0.095 0.000 0.848 81 D CB 2.307 43.079 40.800 -0.047 0.000 1.388 81 D HN 0.516 nan 8.370 nan 0.000 0.475 82 Y N -1.905 118.303 120.300 -0.153 0.000 2.725 82 Y HA 0.661 5.207 4.550 -0.008 0.000 0.333 82 Y C -1.283 174.660 175.900 0.072 0.000 1.242 82 Y CA -1.100 56.925 58.100 -0.126 0.000 1.059 82 Y CB 0.943 39.277 38.460 -0.210 0.000 1.306 82 Y HN 0.317 nan 8.280 nan 0.000 0.454 83 S N 0.334 116.125 115.700 0.153 0.000 2.570 83 S HA 0.715 5.180 4.470 -0.009 0.000 0.270 83 S C -1.568 173.137 174.600 0.176 0.000 1.149 83 S CA -0.951 57.324 58.200 0.124 0.000 0.837 83 S CB 1.625 64.818 63.200 -0.012 0.000 1.124 83 S HN 0.764 nan 8.310 nan 0.000 0.465 84 I N 2.464 123.132 120.570 0.163 0.000 2.312 84 I HA 0.256 4.421 4.170 -0.009 0.000 0.291 84 I C 0.866 177.008 176.117 0.043 0.000 1.031 84 I CA -0.678 60.693 61.300 0.118 0.000 1.293 84 I CB 1.509 39.590 38.000 0.136 0.000 1.403 84 I HN 0.705 nan 8.210 nan 0.000 0.484 85 V N 2.517 122.452 119.914 0.035 0.000 3.578 85 V HA 0.684 4.799 4.120 -0.009 0.000 0.290 85 V C 0.595 176.698 176.094 0.015 0.000 1.376 85 V CA 0.329 62.634 62.300 0.009 0.000 1.083 85 V CB -0.298 31.528 31.823 0.006 0.000 0.911 85 V HN 0.856 nan 8.190 nan 0.000 0.433 86 G N -1.701 107.112 108.800 0.021 0.000 2.340 86 G HA2 0.627 4.582 3.960 -0.009 0.000 0.299 86 G HA3 0.627 4.582 3.960 -0.009 0.000 0.299 86 G C -0.218 174.662 174.900 -0.032 0.000 1.291 86 G CA 0.072 45.178 45.100 0.010 0.000 0.841 86 G HN 1.694 nan 8.290 nan 0.000 0.500 87 G N -2.280 106.457 108.800 -0.105 0.000 2.650 87 G HA2 0.376 4.330 3.960 -0.009 0.000 0.686 87 G HA3 0.376 4.330 3.960 -0.009 0.000 0.686 87 G C 0.870 175.434 174.900 -0.561 0.000 1.205 87 G CA 0.578 45.382 45.100 -0.494 0.000 0.781 87 G HN 2.223 nan 8.290 nan 0.000 0.648 88 T N -1.639 112.358 114.554 -0.929 0.000 3.051 88 T HA 0.159 4.504 4.350 -0.009 0.000 0.269 88 T C 2.305 176.820 174.700 -0.310 0.000 1.127 88 T CA 1.872 63.688 62.100 -0.475 0.000 1.107 88 T CB 0.023 68.653 68.868 -0.397 0.000 0.898 88 T HN 1.845 nan 8.240 nan 0.000 0.517 89 G N 0.606 109.204 108.800 -0.338 0.000 2.712 89 G HA2 0.269 4.224 3.960 -0.009 0.000 0.212 89 G HA3 0.269 4.224 3.960 -0.009 0.000 0.212 89 G C 0.323 175.169 174.900 -0.090 0.000 1.142 89 G CA -0.282 44.723 45.100 -0.158 0.000 0.789 89 G HN 0.539 nan 8.290 nan 0.000 0.535 90 L N 1.789 122.950 121.223 -0.104 0.000 2.265 90 L HA 0.518 4.853 4.340 -0.009 0.000 0.288 90 L C -2.242 174.611 176.870 -0.029 0.000 1.058 90 L CA -2.515 52.299 54.840 -0.042 0.000 0.809 90 L CB 1.091 43.128 42.059 -0.037 0.000 1.179 90 L HN -0.202 nan 8.230 nan 0.000 0.429 91 P HA 0.048 nan 4.420 nan 0.000 0.265 91 P C 0.143 177.449 177.300 0.010 0.000 1.187 91 P CA 0.044 63.150 63.100 0.009 0.000 0.766 91 P CB 0.478 32.199 31.700 0.033 0.000 0.820 92 E N 1.155 121.356 120.200 0.001 0.000 2.130 92 E HA -0.212 4.133 4.350 -0.009 0.000 0.196 92 E C 1.623 178.234 176.600 0.018 0.000 0.998 92 E CA 1.751 58.154 56.400 0.004 0.000 0.806 92 E CB -0.409 29.291 29.700 -0.000 0.000 0.738 92 E HN 0.548 nan 8.360 nan 0.000 0.459 93 S N 0.573 116.286 115.700 0.021 0.000 2.474 93 S HA -0.041 4.423 4.470 -0.009 0.000 0.235 93 S C 0.968 175.604 174.600 0.059 0.000 0.997 93 S CA 0.308 58.526 58.200 0.029 0.000 0.949 93 S CB -0.215 62.991 63.200 0.011 0.000 0.766 93 S HN 0.064 nan 8.310 nan 0.000 0.517 94 L N 1.234 122.498 121.223 0.069 0.000 2.322 94 L HA 0.447 4.782 4.340 -0.009 0.000 0.279 94 L C 1.421 178.335 176.870 0.075 0.000 1.036 94 L CA -0.336 54.565 54.840 0.101 0.000 0.807 94 L CB 1.685 43.816 42.059 0.120 0.000 1.226 94 L HN 0.231 nan 8.230 nan 0.000 0.433 95 E N 2.594 122.850 120.200 0.094 0.000 2.201 95 E HA 0.079 4.424 4.350 -0.009 0.000 0.193 95 E C 0.145 176.758 176.600 0.022 0.000 0.957 95 E CA 0.305 56.740 56.400 0.058 0.000 0.858 95 E CB 0.846 30.593 29.700 0.077 0.000 0.816 95 E HN 0.536 nan 8.360 nan 0.000 0.475 96 K N -0.061 120.360 120.400 0.035 0.000 2.587 96 K HA 0.320 4.635 4.320 -0.009 0.000 0.276 96 K C -2.349 174.245 176.600 -0.010 0.000 0.956 96 K CA -0.800 55.461 56.287 -0.043 0.000 0.857 96 K CB 1.531 33.906 32.500 -0.207 0.000 1.431 96 K HN 0.056 nan 8.250 nan 0.000 0.420 97 L N 2.129 123.301 121.223 -0.086 0.000 2.404 97 L HA 0.531 4.866 4.340 -0.009 0.000 0.272 97 L C -1.536 175.160 176.870 -0.291 0.000 0.980 97 L CA 0.082 54.770 54.840 -0.253 0.000 0.836 97 L CB 1.842 43.692 42.059 -0.349 0.000 1.238 97 L HN 0.604 nan 8.230 nan 0.000 0.408 98 S N 4.451 119.934 115.700 -0.361 0.000 2.549 98 S HA 0.782 5.246 4.470 -0.009 0.000 0.297 98 S C -0.993 173.245 174.600 -0.604 0.000 1.115 98 S CA -0.208 57.803 58.200 -0.316 0.000 1.059 98 S CB 0.964 64.087 63.200 -0.129 0.000 1.046 98 S HN 0.373 nan 8.310 nan 0.000 0.506 99 F N 1.239 120.919 119.950 -0.450 0.000 2.520 99 F HA 0.439 4.962 4.527 -0.008 0.000 0.322 99 F C 0.346 175.955 175.800 -0.319 0.000 1.103 99 F CA -0.720 57.004 58.000 -0.461 0.000 0.926 99 F CB 1.634 40.116 39.000 -0.864 0.000 1.154 99 F HN 0.458 nan 8.300 nan 0.000 0.453 100 E N 1.724 121.933 120.200 0.015 0.000 2.235 100 E HA 0.401 4.746 4.350 -0.009 0.000 0.252 100 E C -0.831 175.839 176.600 0.116 0.000 0.886 100 E CA -0.708 55.720 56.400 0.047 0.000 0.767 100 E CB 2.047 31.758 29.700 0.018 0.000 1.205 100 E HN 0.641 nan 8.360 nan 0.000 0.421 101 T N 0.614 115.282 114.554 0.190 0.000 2.932 101 T HA 0.682 5.026 4.350 -0.009 0.000 0.289 101 T C -0.471 174.364 174.700 0.225 0.000 1.039 101 T CA -0.865 61.372 62.100 0.229 0.000 1.024 101 T CB 2.322 71.391 68.868 0.335 0.000 1.090 101 T HN 0.355 nan 8.240 nan 0.000 0.496 102 K N 1.078 121.591 120.400 0.189 0.000 2.562 102 K HA 0.596 4.911 4.320 -0.009 0.000 0.267 102 K C -2.170 174.511 176.600 0.135 0.000 0.938 102 K CA -0.856 55.520 56.287 0.148 0.000 0.840 102 K CB 2.436 34.989 32.500 0.088 0.000 1.390 102 K HN 0.574 nan 8.250 nan 0.000 0.428 103 V N 3.744 123.721 119.914 0.105 0.000 2.540 103 V HA 0.558 4.673 4.120 -0.009 0.000 0.302 103 V C -0.436 175.682 176.094 0.040 0.000 1.035 103 V CA -0.742 61.620 62.300 0.103 0.000 0.873 103 V CB 1.432 33.351 31.823 0.160 0.000 0.992 103 V HN 0.589 nan 8.190 nan 0.000 0.428 104 V N 1.754 121.695 119.914 0.046 0.000 3.001 104 V HA 1.018 5.132 4.120 -0.009 0.000 0.314 104 V C 0.214 176.329 176.094 0.034 0.000 1.099 104 V CA -0.943 61.372 62.300 0.026 0.000 0.989 104 V CB 1.805 33.642 31.823 0.023 0.000 1.040 104 V HN 1.101 nan 8.190 nan 0.000 0.434 105 A N 1.706 124.541 122.820 0.024 0.000 2.407 105 A HA 0.722 5.036 4.320 -0.009 0.000 0.248 105 A C 0.749 178.350 177.584 0.028 0.000 1.082 105 A CA 0.338 52.392 52.037 0.028 0.000 0.785 105 A CB -0.014 18.998 19.000 0.021 0.000 1.020 105 A HN 2.014 nan 8.150 nan 0.000 0.489 106 G N -0.084 108.735 108.800 0.031 0.000 2.476 106 G HA2 0.397 4.352 3.960 -0.009 0.000 0.269 106 G HA3 0.397 4.352 3.960 -0.009 0.000 0.269 106 G C 1.074 175.988 174.900 0.022 0.000 1.195 106 G CA 0.327 45.444 45.100 0.028 0.000 0.843 106 G HN 1.326 nan 8.290 nan 0.000 0.545 107 S N 0.602 116.313 115.700 0.019 0.000 2.419 107 S HA -0.050 4.414 4.470 -0.009 0.000 0.233 107 S C 2.002 176.611 174.600 0.015 0.000 1.016 107 S CA 1.179 59.389 58.200 0.016 0.000 0.974 107 S CB -0.012 63.196 63.200 0.014 0.000 0.786 107 S HN 0.858 nan 8.310 nan 0.000 0.492 108 G N -0.419 108.391 108.800 0.017 0.000 3.126 108 G HA2 0.497 4.452 3.960 -0.009 0.000 0.224 108 G HA3 0.497 4.452 3.960 -0.009 0.000 0.224 108 G C 0.851 175.761 174.900 0.017 0.000 1.142 108 G CA 0.049 45.158 45.100 0.016 0.000 0.759 108 G HN 1.198 nan 8.290 nan 0.000 0.550 109 G N -1.577 107.235 108.800 0.019 0.000 2.318 109 G HA2 0.056 4.011 3.960 -0.009 0.000 0.172 109 G HA3 0.056 4.011 3.960 -0.009 0.000 0.172 109 G C 0.723 175.638 174.900 0.025 0.000 1.002 109 G CA 0.174 45.286 45.100 0.020 0.000 0.697 109 G HN 0.823 nan 8.290 nan 0.000 0.483 110 G N 0.099 108.916 108.800 0.029 0.000 3.022 110 G HA2 0.797 4.751 3.960 -0.009 0.000 0.157 110 G HA3 0.797 4.751 3.960 -0.009 0.000 0.157 110 G C 0.282 175.208 174.900 0.045 0.000 1.468 110 G CA 0.823 45.945 45.100 0.036 0.000 1.058 110 G HN 1.712 nan 8.290 nan 0.000 0.581 111 S N -1.732 114.003 115.700 0.058 0.000 2.579 111 S HA 0.703 5.168 4.470 -0.009 0.000 0.272 111 S C -1.238 173.411 174.600 0.081 0.000 1.141 111 S CA -0.764 57.478 58.200 0.070 0.000 0.843 111 S CB 1.816 65.069 63.200 0.088 0.000 1.122 111 S HN 0.505 nan 8.310 nan 0.000 0.468 112 I N 1.588 122.204 120.570 0.077 0.000 2.466 112 I HA 0.398 4.562 4.170 -0.009 0.000 0.289 112 I C -0.556 175.606 176.117 0.076 0.000 1.026 112 I CA -0.589 60.752 61.300 0.068 0.000 1.078 112 I CB 2.378 40.405 38.000 0.044 0.000 1.249 112 I HN 0.627 nan 8.210 nan 0.000 0.429 113 S N 5.962 121.697 115.700 0.059 0.000 2.422 113 S HA 0.398 4.863 4.470 -0.009 0.000 0.308 113 S C -0.403 174.190 174.600 -0.012 0.000 1.097 113 S CA -0.726 57.497 58.200 0.039 0.000 1.099 113 S CB 0.629 63.804 63.200 -0.041 0.000 0.976 113 S HN 0.407 nan 8.310 nan 0.000 0.471 114 K N 2.220 122.641 120.400 0.035 0.000 2.159 114 K HA 0.695 5.010 4.320 -0.009 0.000 0.266 114 K C -1.040 175.594 176.600 0.056 0.000 0.975 114 K CA -0.675 55.631 56.287 0.033 0.000 0.865 114 K CB 1.640 34.166 32.500 0.042 0.000 1.087 114 K HN 0.292 nan 8.250 nan 0.000 0.446 115 V N 1.734 121.677 119.914 0.049 0.000 2.760 115 V HA 0.361 4.476 4.120 -0.009 0.000 0.309 115 V C -0.777 175.360 176.094 0.071 0.000 1.077 115 V CA -0.837 61.513 62.300 0.083 0.000 0.910 115 V CB 2.351 34.234 31.823 0.100 0.000 1.008 115 V HN 0.791 nan 8.190 nan 0.000 0.424 116 T N 5.444 120.034 114.554 0.059 0.000 2.847 116 T HA 0.675 5.020 4.350 -0.009 0.000 0.291 116 T C -0.795 173.883 174.700 -0.036 0.000 0.998 116 T CA -0.328 61.790 62.100 0.030 0.000 0.967 116 T CB 1.075 69.951 68.868 0.013 0.000 0.954 116 T HN 0.271 nan 8.240 nan 0.000 0.441 117 L N 3.555 124.757 121.223 -0.034 0.000 2.295 117 L HA 0.522 4.856 4.340 -0.009 0.000 0.285 117 L C 0.266 177.084 176.870 -0.087 0.000 1.035 117 L CA -0.292 54.405 54.840 -0.239 0.000 0.806 117 L CB 1.124 43.026 42.059 -0.262 0.000 1.214 117 L HN 0.406 nan 8.230 nan 0.000 0.426 118 K N 3.761 124.030 120.400 -0.219 0.000 2.425 118 K HA 0.464 4.778 4.320 -0.009 0.000 0.259 118 K C -1.300 175.274 176.600 -0.042 0.000 0.978 118 K CA -0.420 55.838 56.287 -0.049 0.000 0.883 118 K CB 1.160 33.638 32.500 -0.036 0.000 1.110 118 K HN 0.192 nan 8.250 nan 0.000 0.436 119 F N 1.966 121.945 119.950 0.047 0.000 2.420 119 F HA 0.182 4.704 4.527 -0.008 0.000 0.352 119 F C 0.498 176.347 175.800 0.081 0.000 1.108 119 F CA -0.400 57.669 58.000 0.115 0.000 1.162 119 F CB 0.683 39.787 39.000 0.174 0.000 1.118 119 F HN 0.434 nan 8.300 nan 0.000 0.510 120 H N 0.456 119.655 119.070 0.214 0.000 2.673 120 H HA 0.290 4.841 4.556 -0.009 0.000 0.293 120 H C 0.147 175.582 175.328 0.178 0.000 1.065 120 H CA -0.743 55.403 56.048 0.162 0.000 1.236 120 H CB 0.498 30.297 29.762 0.063 0.000 1.389 120 H HN 0.577 nan 8.280 nan 0.000 0.481 121 T N 0.113 114.847 114.554 0.301 0.000 2.868 121 T HA 0.222 4.567 4.350 -0.009 0.000 0.292 121 T C 0.438 175.236 174.700 0.164 0.000 1.028 121 T CA -1.120 61.114 62.100 0.223 0.000 1.059 121 T CB 1.031 70.043 68.868 0.240 0.000 0.991 121 T HN 0.410 nan 8.240 nan 0.000 0.531 122 K N 1.520 121.989 120.400 0.115 0.000 2.278 122 K HA 0.377 4.692 4.320 -0.009 0.000 0.289 122 K C 0.951 177.595 176.600 0.074 0.000 1.080 122 K CA 0.227 56.564 56.287 0.084 0.000 0.934 122 K CB -0.042 32.493 32.500 0.059 0.000 1.093 122 K HN 1.067 nan 8.250 nan 0.000 0.459 123 G N 4.133 112.977 108.800 0.072 0.000 2.342 123 G HA2 -0.267 3.688 3.960 -0.009 0.000 0.267 123 G HA3 -0.267 3.688 3.960 -0.009 0.000 0.267 123 G C 0.307 175.243 174.900 0.060 0.000 0.922 123 G CA 0.439 45.573 45.100 0.056 0.000 1.342 123 G HN 0.976 nan 8.290 nan 0.000 0.430 124 D N -2.012 118.430 120.400 0.069 0.000 3.006 124 D HA -0.250 4.385 4.640 -0.009 0.000 0.208 124 D C 1.196 177.558 176.300 0.104 0.000 1.116 124 D CA 2.240 56.284 54.000 0.074 0.000 0.998 124 D CB -1.008 39.817 40.800 0.042 0.000 1.124 124 D HN 1.888 nan 8.370 nan 0.000 0.413 125 A N 1.072 123.951 122.820 0.099 0.000 2.498 125 A HA 0.428 4.743 4.320 -0.009 0.000 0.239 125 A C -1.872 175.774 177.584 0.102 0.000 1.068 125 A CA -0.454 51.629 52.037 0.077 0.000 0.766 125 A CB 0.434 19.465 19.000 0.051 0.000 1.003 125 A HN 0.188 nan 8.150 nan 0.000 0.497 126 P HA 0.243 nan 4.420 nan 0.000 0.274 126 P C -0.777 176.370 177.300 -0.255 0.000 1.237 126 P CA -0.386 62.683 63.100 -0.052 0.000 0.793 126 P CB 0.777 32.453 31.700 -0.040 0.000 0.977 127 L N 2.070 122.910 121.223 -0.638 0.000 2.265 127 L HA 0.283 4.617 4.340 -0.009 0.000 0.288 127 L C 0.442 177.065 176.870 -0.411 0.000 1.058 127 L CA -0.069 54.398 54.840 -0.622 0.000 0.809 127 L CB 0.487 41.910 42.059 -1.060 0.000 1.179 127 L HN 0.450 nan 8.230 nan 0.000 0.429 128 S N 2.450 117.986 115.700 -0.273 0.000 2.565 128 S HA 0.180 4.645 4.470 -0.009 0.000 0.276 128 S C 0.738 175.201 174.600 -0.228 0.000 1.326 128 S CA -0.488 57.592 58.200 -0.200 0.000 1.045 128 S CB 0.748 63.871 63.200 -0.129 0.000 0.918 128 S HN 0.718 nan 8.310 nan 0.000 0.505 129 D N 2.867 123.157 120.400 -0.184 0.000 2.149 129 D HA -0.100 4.535 4.640 -0.009 0.000 0.198 129 D C 2.198 178.398 176.300 -0.166 0.000 0.990 129 D CA 1.814 55.704 54.000 -0.184 0.000 0.839 129 D CB -0.795 39.930 40.800 -0.125 0.000 0.948 129 D HN 0.748 nan 8.370 nan 0.000 0.460 130 A N 0.665 123.412 122.820 -0.121 0.000 1.883 130 A HA -0.161 4.154 4.320 -0.009 0.000 0.217 130 A C 2.574 180.106 177.584 -0.085 0.000 1.186 130 A CA 1.483 53.468 52.037 -0.086 0.000 0.624 130 A CB -0.777 18.187 19.000 -0.061 0.000 0.822 130 A HN 0.163 nan 8.150 nan 0.000 0.444 131 V N 0.188 120.041 119.914 -0.102 0.000 2.358 131 V HA -0.246 3.868 4.120 -0.009 0.000 0.246 131 V C 2.648 178.693 176.094 -0.081 0.000 1.047 131 V CA 2.218 64.481 62.300 -0.062 0.000 1.035 131 V CB -0.876 30.912 31.823 -0.059 0.000 0.658 131 V HN 0.677 nan 8.190 nan 0.000 0.452 132 R N 0.361 120.682 120.500 -0.299 0.000 2.082 132 R HA -0.208 4.127 4.340 -0.009 0.000 0.234 132 R C 2.078 178.240 176.300 -0.230 0.000 1.136 132 R CA 2.353 58.148 56.100 -0.508 0.000 0.935 132 R CB -0.525 29.312 30.300 -0.771 0.000 0.842 132 R HN 0.503 nan 8.270 nan 0.000 0.430 133 D N 0.336 120.617 120.400 -0.198 0.000 2.144 133 D HA -0.170 4.465 4.640 -0.009 0.000 0.199 133 D C 1.550 177.832 176.300 -0.031 0.000 0.984 133 D CA 1.437 55.369 54.000 -0.113 0.000 0.834 133 D CB -0.526 40.215 40.800 -0.100 0.000 0.955 133 D HN 0.366 nan 8.370 nan 0.000 0.465 134 D N 0.581 120.975 120.400 -0.011 0.000 2.097 134 D HA -0.109 4.526 4.640 -0.009 0.000 0.195 134 D C 1.991 178.333 176.300 0.070 0.000 0.989 134 D CA 1.690 55.707 54.000 0.027 0.000 0.827 134 D CB -0.095 40.721 40.800 0.026 0.000 0.966 134 D HN 0.083 nan 8.370 nan 0.000 0.456 135 A N 0.153 123.039 122.820 0.111 0.000 1.883 135 A HA -0.129 4.186 4.320 -0.009 0.000 0.217 135 A C 2.480 180.159 177.584 0.159 0.000 1.186 135 A CA 1.313 53.450 52.037 0.168 0.000 0.624 135 A CB -0.911 18.260 19.000 0.285 0.000 0.822 135 A HN 0.381 nan 8.150 nan 0.000 0.444 136 L N -0.944 120.349 121.223 0.118 0.000 2.056 136 L HA -0.181 4.153 4.340 -0.009 0.000 0.207 136 L C 3.108 180.035 176.870 0.095 0.000 1.078 136 L CA 0.994 55.891 54.840 0.095 0.000 0.749 136 L CB -0.570 41.500 42.059 0.019 0.000 0.901 136 L HN 0.451 nan 8.230 nan 0.000 0.433 137 A N 0.155 123.019 122.820 0.073 0.000 1.933 137 A HA -0.211 4.104 4.320 -0.009 0.000 0.218 137 A C 2.327 179.974 177.584 0.104 0.000 1.175 137 A CA 1.631 53.712 52.037 0.074 0.000 0.628 137 A CB -0.293 18.737 19.000 0.050 0.000 0.814 137 A HN 0.334 nan 8.150 nan 0.000 0.444 138 K N -0.922 119.547 120.400 0.114 0.000 2.062 138 K HA -0.038 4.276 4.320 -0.009 0.000 0.205 138 K C 2.190 178.897 176.600 0.179 0.000 1.051 138 K CA 0.908 57.273 56.287 0.131 0.000 0.941 138 K CB -0.409 32.157 32.500 0.110 0.000 0.719 138 K HN 0.446 nan 8.250 nan 0.000 0.440 139 G N 1.529 110.445 108.800 0.193 0.000 2.446 139 G HA2 -0.279 3.676 3.960 -0.009 0.000 0.217 139 G HA3 -0.279 3.676 3.960 -0.009 0.000 0.217 139 G C 1.654 176.718 174.900 0.273 0.000 1.168 139 G CA 1.055 46.296 45.100 0.236 0.000 0.771 139 G HN 0.349 nan 8.290 nan 0.000 0.551 140 A N 0.764 123.710 122.820 0.210 0.000 1.930 140 A HA 0.212 4.527 4.320 -0.009 0.000 0.217 140 A C 2.689 180.422 177.584 0.247 0.000 1.175 140 A CA 1.959 54.125 52.037 0.215 0.000 0.627 140 A CB -0.970 18.112 19.000 0.137 0.000 0.815 140 A HN 0.513 nan 8.150 nan 0.000 0.443 141 G N -1.068 107.852 108.800 0.200 0.000 2.421 141 G HA2 -0.240 3.715 3.960 -0.009 0.000 0.216 141 G HA3 -0.240 3.715 3.960 -0.009 0.000 0.216 141 G C 1.487 176.494 174.900 0.179 0.000 1.171 141 G CA 1.163 46.361 45.100 0.162 0.000 0.775 141 G HN 0.501 nan 8.290 nan 0.000 0.543 142 F N 0.555 120.559 119.950 0.091 0.000 2.102 142 F HA 0.017 4.539 4.527 -0.008 0.000 0.298 142 F C 2.228 178.073 175.800 0.075 0.000 1.105 142 F CA 1.635 59.670 58.000 0.058 0.000 1.239 142 F CB -0.318 38.708 39.000 0.044 0.000 0.991 142 F HN 0.137 nan 8.300 nan 0.000 0.474 143 F N 1.732 121.765 119.950 0.139 0.000 2.065 143 F HA -0.251 4.272 4.527 -0.007 0.000 0.298 143 F C 2.234 177.994 175.800 -0.066 0.000 1.112 143 F CA 1.969 59.990 58.000 0.036 0.000 1.212 143 F CB -0.526 38.546 39.000 0.121 0.000 0.975 143 F HN -0.204 nan 8.300 nan 0.000 0.476 144 K N 0.679 121.108 120.400 0.048 0.000 2.209 144 K HA -0.061 4.254 4.320 -0.009 0.000 0.204 144 K C 2.263 178.755 176.600 -0.181 0.000 1.048 144 K CA 1.087 57.327 56.287 -0.078 0.000 0.940 144 K CB -1.090 31.463 32.500 0.089 0.000 0.729 144 K HN 0.424 nan 8.250 nan 0.000 0.451 145 A N 1.524 124.232 122.820 -0.187 0.000 1.898 145 A HA -0.109 4.206 4.320 -0.009 0.000 0.216 145 A C 2.111 179.526 177.584 -0.282 0.000 1.181 145 A CA 1.027 52.942 52.037 -0.204 0.000 0.620 145 A CB -0.279 18.593 19.000 -0.214 0.000 0.819 145 A HN 0.083 nan 8.150 nan 0.000 0.442 146 I N -0.102 120.196 120.570 -0.453 0.000 2.286 146 I HA -0.163 4.002 4.170 -0.009 0.000 0.245 146 I C 2.392 178.286 176.117 -0.371 0.000 1.104 146 I CA 1.545 62.580 61.300 -0.441 0.000 1.397 146 I CB -1.401 36.262 38.000 -0.562 0.000 1.072 146 I HN 0.549 nan 8.210 nan 0.000 0.417 147 E N 1.173 121.071 120.200 -0.505 0.000 2.077 147 E HA -0.183 4.162 4.350 -0.009 0.000 0.193 147 E C 2.311 178.752 176.600 -0.266 0.000 0.989 147 E CA 1.372 57.502 56.400 -0.449 0.000 0.800 147 E CB -0.183 29.178 29.700 -0.564 0.000 0.746 147 E HN 0.465 nan 8.360 nan 0.000 0.452 148 G N 0.004 108.681 108.800 -0.205 0.000 2.440 148 G HA2 -0.316 3.639 3.960 -0.009 0.000 0.218 148 G HA3 -0.316 3.639 3.960 -0.009 0.000 0.218 148 G C 1.376 176.213 174.900 -0.106 0.000 1.154 148 G CA 0.988 46.013 45.100 -0.125 0.000 0.767 148 G HN 0.397 nan 8.290 nan 0.000 0.552 149 Y N 1.148 121.321 120.300 -0.213 0.000 2.181 149 Y HA -0.117 4.427 4.550 -0.010 0.000 0.288 149 Y C 2.845 178.621 175.900 -0.206 0.000 1.146 149 Y CA 1.571 59.563 58.100 -0.181 0.000 1.164 149 Y CB -0.265 38.082 38.460 -0.188 0.000 0.982 149 Y HN 0.043 nan 8.280 nan 0.000 0.515 150 V N 0.487 120.225 119.914 -0.293 0.000 2.295 150 V HA -0.338 3.777 4.120 -0.009 0.000 0.246 150 V C 2.444 178.352 176.094 -0.311 0.000 1.049 150 V CA 2.117 64.127 62.300 -0.484 0.000 1.024 150 V CB -0.848 30.629 31.823 -0.578 0.000 0.648 150 V HN 0.438 nan 8.190 nan 0.000 0.447 151 L N 0.127 121.212 121.223 -0.231 0.000 2.131 151 L HA -0.138 4.197 4.340 -0.009 0.000 0.210 151 L C 2.479 179.258 176.870 -0.152 0.000 1.092 151 L CA 1.475 56.221 54.840 -0.156 0.000 0.759 151 L CB -0.610 41.377 42.059 -0.119 0.000 0.903 151 L HN 0.373 nan 8.230 nan 0.000 0.435 152 A N -1.112 121.586 122.820 -0.203 0.000 2.169 152 A HA 0.027 4.341 4.320 -0.009 0.000 0.212 152 A C 0.842 178.288 177.584 -0.229 0.000 1.153 152 A CA 0.487 52.409 52.037 -0.191 0.000 0.756 152 A CB -0.046 18.843 19.000 -0.184 0.000 0.813 152 A HN 0.395 nan 8.150 nan 0.000 0.471 153 N N 0.178 118.702 118.700 -0.293 0.000 2.723 153 N HA 0.150 4.885 4.740 -0.009 0.000 0.290 153 N C -2.391 173.080 175.510 -0.065 0.000 1.882 153 N CA -0.923 51.990 53.050 -0.228 0.000 0.851 153 N CB 1.124 39.358 38.487 -0.421 0.000 1.234 153 N HN 0.235 nan 8.380 nan 0.000 0.491 154 P HA -0.137 nan 4.420 nan 0.000 0.219 154 P C 1.255 178.571 177.300 0.027 0.000 1.146 154 P CA 0.859 63.965 63.100 0.010 0.000 0.808 154 P CB 0.492 32.184 31.700 -0.015 0.000 0.779 155 A N 0.805 123.622 122.820 -0.005 0.000 1.933 155 A HA -0.190 4.125 4.320 -0.009 0.000 0.218 155 A C 2.150 179.718 177.584 -0.027 0.000 1.175 155 A CA 1.532 53.560 52.037 -0.016 0.000 0.628 155 A CB -1.108 17.877 19.000 -0.026 0.000 0.814 155 A HN 0.228 nan 8.150 nan 0.000 0.444 156 E N -2.428 117.763 120.200 -0.015 0.000 2.371 156 E HA 0.052 4.396 4.350 -0.009 0.000 0.194 156 E C -0.397 175.984 176.600 -0.364 0.000 1.012 156 E CA 0.254 56.573 56.400 -0.135 0.000 0.860 156 E CB 0.081 29.741 29.700 -0.066 0.000 0.811 156 E HN 0.738 nan 8.360 nan 0.000 0.502 157 Y N 0.000 120.280 120.300 -0.033 0.000 2.660 157 Y HA 0.000 4.548 4.550 -0.003 0.000 0.201 157 Y CA 0.000 58.088 58.100 -0.020 0.000 1.940 157 Y CB 0.000 38.447 38.460 -0.023 0.000 1.050 157 Y HN 0.000 nan 8.280 nan 0.000 0.758