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 4pro_1_D DATA FIRST_RESID 5 DATA SEQUENCE DPQLKFAMQR DLGIFPTQLP QYLQTEKLAR TQAAAIEREF GAQFAGSWIE DATA SEQUENCE RNEDGSFKLV AATSGARKSS TLGGVEVRNV RYSLKQLQSA MEQLDAGANA DATA SEQUENCE RXXXXXXXLD GVQSWYVDPR SNAVVVKVDD GATDAGVDFV ALSGADSAQV DATA SEQUENCE RIESSPGKLQ TT 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.269 176.300 -0.051 0.000 2.045 5 D CA 0.000 53.986 54.000 -0.024 0.000 0.868 5 D CB 0.000 40.784 40.800 -0.026 0.000 0.688 6 P HA -0.108 nan 4.420 nan 0.000 0.215 6 P C 1.368 178.627 177.300 -0.069 0.000 1.157 6 P CA 1.322 64.356 63.100 -0.109 0.000 0.863 6 P CB 0.122 31.811 31.700 -0.019 0.000 0.787 7 Q N -0.774 119.079 119.800 0.088 0.000 2.291 7 Q HA -0.059 4.281 4.340 0.000 0.000 0.205 7 Q C 2.109 178.173 176.000 0.107 0.000 0.970 7 Q CA 0.639 56.558 55.803 0.193 0.000 0.876 7 Q CB -1.118 27.697 28.738 0.129 0.000 0.935 7 Q HN 0.224 nan 8.270 nan 0.000 0.455 8 L N 0.638 121.875 121.223 0.023 0.000 2.072 8 L HA -0.082 4.258 4.340 0.000 0.000 0.205 8 L C 1.936 178.783 176.870 -0.038 0.000 1.079 8 L CA 1.747 56.586 54.840 -0.001 0.000 0.752 8 L CB -0.348 41.705 42.059 -0.011 0.000 0.906 8 L HN -0.032 nan 8.230 nan 0.000 0.436 9 K N -1.197 119.132 120.400 -0.119 0.000 2.009 9 K HA -0.193 4.127 4.320 0.000 0.000 0.210 9 K C 1.975 178.464 176.600 -0.183 0.000 1.049 9 K CA 2.090 58.251 56.287 -0.210 0.000 0.929 9 K CB -0.330 31.937 32.500 -0.388 0.000 0.714 9 K HN 0.207 nan 8.250 nan 0.000 0.440 10 F N 0.581 120.507 119.950 -0.040 0.000 2.134 10 F HA -0.137 4.390 4.527 0.000 0.000 0.299 10 F C 2.396 178.152 175.800 -0.073 0.000 1.097 10 F CA 1.059 59.026 58.000 -0.055 0.000 1.264 10 F CB -0.954 38.024 39.000 -0.036 0.000 1.001 10 F HN 0.059 nan 8.300 nan 0.000 0.479 11 A N 0.116 123.012 122.820 0.127 0.000 1.851 11 A HA -0.224 4.096 4.320 0.000 0.000 0.216 11 A C 2.288 179.859 177.584 -0.021 0.000 1.195 11 A CA 1.952 54.014 52.037 0.041 0.000 0.622 11 A CB -0.725 18.291 19.000 0.026 0.000 0.831 11 A HN 0.191 nan 8.150 nan 0.000 0.444 12 M N -0.618 118.951 119.600 -0.051 0.000 2.080 12 M HA -0.157 4.323 4.480 0.000 0.000 0.260 12 M C 2.320 178.528 176.300 -0.154 0.000 1.068 12 M CA 1.755 56.993 55.300 -0.104 0.000 1.109 12 M CB -1.395 31.140 32.600 -0.109 0.000 1.342 12 M HN 0.637 nan 8.290 nan 0.000 0.405 13 Q N 0.552 120.242 119.800 -0.184 0.000 2.030 13 Q HA -0.195 4.145 4.340 0.000 0.000 0.204 13 Q C 2.240 178.056 176.000 -0.307 0.000 0.986 13 Q CA 1.787 57.366 55.803 -0.374 0.000 0.843 13 Q CB -0.334 28.194 28.738 -0.352 0.000 0.904 13 Q HN 0.458 nan 8.270 nan 0.000 0.420 14 R N -0.140 120.273 120.500 -0.144 0.000 2.073 14 R HA -0.132 4.208 4.340 0.000 0.000 0.234 14 R C 1.875 178.126 176.300 -0.082 0.000 1.134 14 R CA 1.803 57.849 56.100 -0.090 0.000 0.952 14 R CB 0.033 30.315 30.300 -0.030 0.000 0.850 14 R HN 0.322 nan 8.270 nan 0.000 0.433 15 D N -0.561 119.794 120.400 -0.075 0.000 2.120 15 D HA -0.085 4.556 4.640 0.000 0.000 0.202 15 D C 1.621 177.881 176.300 -0.066 0.000 0.972 15 D CA 1.684 55.648 54.000 -0.060 0.000 0.837 15 D CB 0.098 40.868 40.800 -0.051 0.000 0.989 15 D HN 0.233 nan 8.370 nan 0.000 0.469 16 L N -0.758 120.410 121.223 -0.091 0.000 2.766 16 L HA 0.607 4.947 4.340 0.000 0.000 0.242 16 L C 1.576 178.420 176.870 -0.043 0.000 1.136 16 L CA 0.726 55.524 54.840 -0.070 0.000 0.933 16 L CB -0.709 41.285 42.059 -0.108 0.000 1.241 16 L HN 0.225 nan 8.230 nan 0.000 0.522 17 G N 0.259 108.999 108.800 -0.101 0.000 2.147 17 G HA2 -0.184 3.776 3.960 0.000 0.000 0.244 17 G HA3 -0.184 3.776 3.960 0.000 0.000 0.244 17 G C 0.157 175.067 174.900 0.016 0.000 1.005 17 G CA 0.367 45.433 45.100 -0.057 0.000 0.713 17 G HN 0.707 nan 8.290 nan 0.000 0.515 18 I N 1.043 121.557 120.570 -0.092 0.000 2.307 18 I HA 0.402 4.572 4.170 0.000 0.000 0.287 18 I C 0.362 176.448 176.117 -0.051 0.000 1.054 18 I CA -0.878 60.448 61.300 0.044 0.000 1.218 18 I CB 0.254 38.226 38.000 -0.046 0.000 1.398 18 I HN -0.045 nan 8.210 nan 0.000 0.475 19 F N 7.636 127.615 119.950 0.048 0.000 2.406 19 F HA 0.244 4.772 4.527 0.000 0.000 0.327 19 F C -1.119 174.696 175.800 0.024 0.000 1.153 19 F CA -1.698 56.321 58.000 0.031 0.000 1.218 19 F CB -0.174 38.844 39.000 0.031 0.000 1.215 19 F HN 0.319 nan 8.300 nan 0.000 0.570 20 P HA -0.208 nan 4.420 nan 0.000 0.216 20 P C 1.536 178.890 177.300 0.091 0.000 1.154 20 P CA 2.567 65.706 63.100 0.065 0.000 0.865 20 P CB -0.318 31.394 31.700 0.020 0.000 0.789 21 T N -4.170 110.459 114.554 0.124 0.000 3.051 21 T HA -0.106 4.245 4.350 0.000 0.000 0.269 21 T C 1.691 176.461 174.700 0.116 0.000 1.127 21 T CA 1.013 63.169 62.100 0.094 0.000 1.107 21 T CB -0.634 68.276 68.868 0.070 0.000 0.898 21 T HN 0.227 nan 8.240 nan 0.000 0.517 22 Q N -0.681 119.220 119.800 0.169 0.000 2.396 22 Q HA 0.332 4.672 4.340 0.000 0.000 0.220 22 Q C 1.936 178.075 176.000 0.232 0.000 0.900 22 Q CA -0.126 55.806 55.803 0.215 0.000 0.925 22 Q CB -0.057 28.850 28.738 0.282 0.000 1.065 22 Q HN 0.299 nan 8.270 nan 0.000 0.535 23 L N 2.097 123.422 121.223 0.170 0.000 1.990 23 L HA -0.152 4.188 4.340 0.000 0.000 0.213 23 L C -0.956 175.997 176.870 0.138 0.000 1.072 23 L CA 2.280 57.207 54.840 0.145 0.000 0.755 23 L CB -1.192 40.908 42.059 0.068 0.000 0.889 23 L HN 0.066 nan 8.230 nan 0.000 0.432 24 P HA -0.216 nan 4.420 nan 0.000 0.216 24 P C 1.568 178.898 177.300 0.050 0.000 1.153 24 P CA 1.367 64.499 63.100 0.053 0.000 0.858 24 P CB -0.181 31.541 31.700 0.038 0.000 0.789 25 Q N -1.438 118.419 119.800 0.095 0.000 2.167 25 Q HA -0.198 4.142 4.340 0.000 0.000 0.202 25 Q C 2.082 178.131 176.000 0.082 0.000 0.970 25 Q CA 1.371 57.233 55.803 0.098 0.000 0.855 25 Q CB -0.649 28.179 28.738 0.150 0.000 0.911 25 Q HN 0.252 nan 8.270 nan 0.000 0.438 26 Y N 0.587 120.899 120.300 0.019 0.000 2.163 26 Y HA -0.237 4.313 4.550 0.000 0.000 0.288 26 Y C 1.898 177.683 175.900 -0.191 0.000 1.136 26 Y CA 1.103 59.080 58.100 -0.205 0.000 1.147 26 Y CB -0.410 37.821 38.460 -0.383 0.000 0.987 26 Y HN 0.075 nan 8.280 nan 0.000 0.509 27 L N 0.983 122.033 121.223 -0.289 0.000 2.042 27 L HA -0.268 4.073 4.340 0.000 0.000 0.210 27 L C 2.583 179.284 176.870 -0.281 0.000 1.076 27 L CA 1.858 56.522 54.840 -0.293 0.000 0.749 27 L CB -1.535 40.479 42.059 -0.074 0.000 0.893 27 L HN 0.408 nan 8.230 nan 0.000 0.432 28 Q N -1.330 118.361 119.800 -0.183 0.000 2.050 28 Q HA -0.186 4.155 4.340 0.000 0.000 0.202 28 Q C 1.988 177.889 176.000 -0.165 0.000 0.980 28 Q CA 2.222 57.946 55.803 -0.131 0.000 0.840 28 Q CB 0.061 28.759 28.738 -0.066 0.000 0.898 28 Q HN 0.515 nan 8.270 nan 0.000 0.424 29 T N 0.694 115.123 114.554 -0.208 0.000 2.746 29 T HA -0.162 4.188 4.350 0.000 0.000 0.267 29 T C 1.541 176.090 174.700 -0.253 0.000 1.039 29 T CA 1.125 63.115 62.100 -0.182 0.000 1.142 29 T CB -0.193 68.606 68.868 -0.114 0.000 0.866 29 T HN 0.317 nan 8.240 nan 0.000 0.444 30 E N 1.210 121.134 120.200 -0.460 0.000 2.058 30 E HA -0.220 4.131 4.350 0.000 0.000 0.194 30 E C 2.269 178.742 176.600 -0.211 0.000 0.997 30 E CA 1.391 57.553 56.400 -0.396 0.000 0.801 30 E CB -0.094 29.249 29.700 -0.596 0.000 0.746 30 E HN 0.452 nan 8.360 nan 0.000 0.450 31 K N 0.532 120.815 120.400 -0.194 0.000 2.025 31 K HA -0.101 4.220 4.320 0.000 0.000 0.207 31 K C 2.355 178.897 176.600 -0.096 0.000 1.049 31 K CA 1.002 57.216 56.287 -0.121 0.000 0.933 31 K CB -0.249 32.188 32.500 -0.106 0.000 0.714 31 K HN 0.105 nan 8.250 nan 0.000 0.438 32 L N 0.538 121.700 121.223 -0.101 0.000 2.083 32 L HA -0.126 4.214 4.340 0.000 0.000 0.209 32 L C 2.592 179.418 176.870 -0.074 0.000 1.083 32 L CA 1.216 56.008 54.840 -0.080 0.000 0.752 32 L CB -0.641 41.373 42.059 -0.076 0.000 0.899 32 L HN 0.410 nan 8.230 nan 0.000 0.433 33 A N 0.962 123.736 122.820 -0.077 0.000 1.972 33 A HA -0.216 4.105 4.320 0.000 0.000 0.219 33 A C 2.263 179.826 177.584 -0.035 0.000 1.169 33 A CA 1.785 53.792 52.037 -0.051 0.000 0.635 33 A CB -0.393 18.586 19.000 -0.036 0.000 0.810 33 A HN 0.571 nan 8.150 nan 0.000 0.446 34 R N -1.010 119.464 120.500 -0.043 0.000 2.156 34 R HA 0.014 4.354 4.340 0.000 0.000 0.207 34 R C 1.916 178.192 176.300 -0.040 0.000 1.040 34 R CA 1.337 57.418 56.100 -0.031 0.000 1.013 34 R CB -1.081 29.202 30.300 -0.028 0.000 0.931 34 R HN 0.441 nan 8.270 nan 0.000 0.465 35 T N -1.103 113.421 114.554 -0.050 0.000 3.023 35 T HA -0.002 4.348 4.350 0.000 0.000 0.266 35 T C 1.564 176.227 174.700 -0.062 0.000 1.093 35 T CA 0.644 62.713 62.100 -0.052 0.000 1.129 35 T CB 0.054 68.891 68.868 -0.051 0.000 0.899 35 T HN 0.353 nan 8.240 nan 0.000 0.491 36 Q N -0.136 119.621 119.800 -0.071 0.000 2.217 36 Q HA 0.527 4.867 4.340 0.000 0.000 0.217 36 Q C 2.380 178.308 176.000 -0.119 0.000 0.844 36 Q CA 0.261 56.008 55.803 -0.093 0.000 0.957 36 Q CB 0.261 28.942 28.738 -0.095 0.000 1.127 36 Q HN 0.574 nan 8.270 nan 0.000 0.503 37 A N 1.871 124.637 122.820 -0.090 0.000 1.892 37 A HA -0.217 4.103 4.320 0.000 0.000 0.218 37 A C 2.322 179.804 177.584 -0.170 0.000 1.188 37 A CA 2.073 54.057 52.037 -0.088 0.000 0.631 37 A CB -0.688 18.302 19.000 -0.018 0.000 0.822 37 A HN 0.397 nan 8.150 nan 0.000 0.447 38 A N -0.462 122.275 122.820 -0.139 0.000 1.898 38 A HA 0.190 4.510 4.320 0.000 0.000 0.216 38 A C 2.517 179.972 177.584 -0.216 0.000 1.181 38 A CA 2.090 54.027 52.037 -0.165 0.000 0.620 38 A CB -1.026 17.913 19.000 -0.101 0.000 0.819 38 A HN 1.135 nan 8.150 nan 0.000 0.442 39 A N -0.125 122.584 122.820 -0.185 0.000 1.902 39 A HA -0.102 4.218 4.320 0.000 0.000 0.217 39 A C 2.099 179.513 177.584 -0.283 0.000 1.181 39 A CA 1.601 53.526 52.037 -0.186 0.000 0.623 39 A CB -0.593 18.324 19.000 -0.140 0.000 0.818 39 A HN 0.487 nan 8.150 nan 0.000 0.443 40 I N -0.760 119.589 120.570 -0.368 0.000 2.315 40 I HA -0.229 3.941 4.170 0.000 0.000 0.248 40 I C 2.510 178.122 176.117 -0.840 0.000 1.117 40 I CA 1.668 62.619 61.300 -0.581 0.000 1.404 40 I CB -0.173 37.535 38.000 -0.488 0.000 1.071 40 I HN 0.545 nan 8.210 nan 0.000 0.419 41 E N 1.021 120.670 120.200 -0.920 0.000 2.047 41 E HA -0.252 4.099 4.350 0.000 0.000 0.191 41 E C 2.390 178.667 176.600 -0.537 0.000 0.987 41 E CA 1.064 56.702 56.400 -1.270 0.000 0.799 41 E CB 0.018 29.139 29.700 -0.964 0.000 0.752 41 E HN 0.252 nan 8.360 nan 0.000 0.449 42 R N 0.444 120.743 120.500 -0.335 0.000 2.083 42 R HA -0.212 4.128 4.340 0.000 0.000 0.237 42 R C 2.427 178.676 176.300 -0.084 0.000 1.137 42 R CA 1.978 57.983 56.100 -0.159 0.000 0.951 42 R CB -0.191 30.034 30.300 -0.124 0.000 0.851 42 R HN 0.282 nan 8.270 nan 0.000 0.434 43 E N -0.546 119.586 120.200 -0.115 0.000 2.058 43 E HA -0.193 4.158 4.350 0.000 0.000 0.194 43 E C 1.158 177.938 176.600 0.300 0.000 0.997 43 E CA 1.194 57.618 56.400 0.041 0.000 0.801 43 E CB -0.001 29.691 29.700 -0.014 0.000 0.746 43 E HN 0.239 nan 8.360 nan 0.000 0.450 44 F N 0.640 120.580 119.950 -0.015 0.000 2.811 44 F HA 0.253 4.780 4.527 0.000 0.000 0.301 44 F C 1.738 177.593 175.800 0.091 0.000 1.151 44 F CA 0.631 58.677 58.000 0.077 0.000 1.412 44 F CB -0.872 38.258 39.000 0.216 0.000 1.113 44 F HN 0.197 nan 8.300 nan 0.000 0.579 45 G N 1.247 110.178 108.800 0.218 0.000 2.602 45 G HA2 -0.336 3.625 3.960 0.000 0.000 0.306 45 G HA3 -0.336 3.625 3.960 0.000 0.000 0.306 45 G C 1.464 176.482 174.900 0.196 0.000 1.301 45 G CA 0.914 46.104 45.100 0.150 0.000 0.974 45 G HN 0.532 nan 8.290 nan 0.000 0.547 46 A N -1.561 121.345 122.820 0.145 0.000 2.131 46 A HA 0.286 4.606 4.320 0.000 0.000 0.220 46 A C 2.651 180.332 177.584 0.161 0.000 1.158 46 A CA 3.196 55.318 52.037 0.141 0.000 0.665 46 A CB -0.785 18.271 19.000 0.094 0.000 0.795 46 A HN 2.111 nan 8.150 nan 0.000 0.460 47 Q N -1.389 118.515 119.800 0.173 0.000 2.360 47 Q HA 0.379 4.720 4.340 0.000 0.000 0.202 47 Q C 0.556 176.701 176.000 0.241 0.000 0.915 47 Q CA -0.147 55.745 55.803 0.149 0.000 0.943 47 Q CB -0.779 28.000 28.738 0.070 0.000 1.064 47 Q HN 0.666 nan 8.270 nan 0.000 0.511 48 F N 1.312 121.374 119.950 0.187 0.000 2.608 48 F HA 0.383 4.910 4.527 0.000 0.000 0.380 48 F C 0.992 176.916 175.800 0.207 0.000 1.083 48 F CA -0.202 57.954 58.000 0.261 0.000 1.266 48 F CB 0.924 40.046 39.000 0.204 0.000 1.076 48 F HN 0.073 nan 8.300 nan 0.000 0.574 49 A N 4.692 127.268 122.820 -0.408 0.000 2.606 49 A HA 0.620 4.941 4.320 0.000 0.000 0.290 49 A C 0.576 177.875 177.584 -0.475 0.000 1.174 49 A CA 0.228 52.067 52.037 -0.331 0.000 0.958 49 A CB -0.910 18.072 19.000 -0.030 0.000 1.194 49 A HN 1.864 nan 8.150 nan 0.000 0.526 50 G N -0.553 107.429 108.800 -1.364 0.000 2.619 50 G HA2 0.385 4.346 3.960 0.000 0.000 0.686 50 G HA3 0.385 4.346 3.960 0.000 0.000 0.686 50 G C -0.379 174.529 174.900 0.013 0.000 1.256 50 G CA -0.168 44.603 45.100 -0.547 0.000 0.826 50 G HN 1.890 nan 8.290 nan 0.000 0.619 51 S N -0.651 115.252 115.700 0.339 0.000 2.546 51 S HA 0.930 5.401 4.470 0.000 0.000 0.274 51 S C -0.773 174.043 174.600 0.361 0.000 1.121 51 S CA 0.222 58.526 58.200 0.172 0.000 0.887 51 S CB 2.178 65.482 63.200 0.173 0.000 1.094 51 S HN 2.377 nan 8.310 nan 0.000 0.474 52 W N 0.425 121.776 121.300 0.085 0.000 3.005 52 W HA 0.773 5.434 4.660 0.000 0.000 0.343 52 W C -2.218 174.352 176.519 0.086 0.000 1.243 52 W CA -1.334 56.057 57.345 0.078 0.000 1.186 52 W CB 0.244 29.748 29.460 0.074 0.000 1.453 52 W HN 0.637 nan 8.180 nan 0.000 0.575 53 I N 2.005 122.760 120.570 0.308 0.000 2.396 53 I HA 0.337 4.507 4.170 0.000 0.000 0.292 53 I C -0.019 176.338 176.117 0.400 0.000 0.999 53 I CA -0.520 60.923 61.300 0.238 0.000 1.310 53 I CB 1.525 39.660 38.000 0.224 0.000 1.404 53 I HN 0.509 nan 8.210 nan 0.000 0.496 54 E N 4.673 125.064 120.200 0.319 0.000 2.317 54 E HA 0.430 4.780 4.350 0.000 0.000 0.270 54 E C -1.038 175.702 176.600 0.234 0.000 0.885 54 E CA -1.045 55.549 56.400 0.322 0.000 0.760 54 E CB 2.409 32.278 29.700 0.282 0.000 1.227 54 E HN 0.402 nan 8.360 nan 0.000 0.434 55 R N 3.015 123.577 120.500 0.103 0.000 2.288 55 R HA 0.292 4.632 4.340 0.000 0.000 0.326 55 R C -0.629 175.574 176.300 -0.161 0.000 0.959 55 R CA -0.259 55.696 56.100 -0.243 0.000 0.834 55 R CB 0.386 30.434 30.300 -0.419 0.000 1.157 55 R HN 0.545 nan 8.270 nan 0.000 0.470 56 N N 1.741 120.345 118.700 -0.160 0.000 2.267 56 N HA -0.127 4.613 4.740 0.000 0.000 0.226 56 N C 0.655 176.106 175.510 -0.098 0.000 1.314 56 N CA 0.302 53.301 53.050 -0.086 0.000 0.887 56 N CB 0.585 39.031 38.487 -0.068 0.000 1.120 56 N HN 0.680 nan 8.380 nan 0.000 0.440 57 E N 0.029 120.197 120.200 -0.053 0.000 2.358 57 E HA -0.170 4.180 4.350 0.000 0.000 0.195 57 E C 0.282 176.850 176.600 -0.054 0.000 1.010 57 E CA 0.769 57.142 56.400 -0.045 0.000 0.856 57 E CB -0.138 29.548 29.700 -0.022 0.000 0.795 57 E HN 0.642 nan 8.360 nan 0.000 0.504 58 D N 0.706 121.070 120.400 -0.059 0.000 2.336 58 D HA 0.006 4.647 4.640 0.000 0.000 0.229 58 D C 1.356 177.612 176.300 -0.073 0.000 1.061 58 D CA 0.696 54.663 54.000 -0.055 0.000 0.875 58 D CB 0.198 40.974 40.800 -0.040 0.000 0.904 58 D HN 0.335 nan 8.370 nan 0.000 0.525 59 G N 0.259 108.989 108.800 -0.116 0.000 2.205 59 G HA2 -0.305 3.655 3.960 0.000 0.000 0.261 59 G HA3 -0.305 3.655 3.960 0.000 0.000 0.261 59 G C 0.434 175.190 174.900 -0.241 0.000 0.980 59 G CA 0.593 45.603 45.100 -0.150 0.000 0.632 59 G HN 0.819 nan 8.290 nan 0.000 0.533 60 S N -0.337 115.249 115.700 -0.191 0.000 2.652 60 S HA 0.820 5.290 4.470 0.000 0.000 0.270 60 S C -0.227 174.207 174.600 -0.277 0.000 1.243 60 S CA -0.665 57.470 58.200 -0.108 0.000 0.999 60 S CB 1.568 64.770 63.200 0.003 0.000 0.973 60 S HN 0.434 nan 8.310 nan 0.000 0.544 61 F N 0.714 120.725 119.950 0.102 0.000 2.507 61 F HA 0.689 5.217 4.527 0.000 0.000 0.327 61 F C 0.465 176.296 175.800 0.052 0.000 1.068 61 F CA -0.720 57.343 58.000 0.106 0.000 0.965 61 F CB 1.983 41.088 39.000 0.174 0.000 1.192 61 F HN 0.740 nan 8.300 nan 0.000 0.476 62 K N 1.909 122.442 120.400 0.222 0.000 2.532 62 K HA 0.571 4.891 4.320 0.000 0.000 0.265 62 K C -2.274 174.350 176.600 0.040 0.000 0.948 62 K CA -0.888 55.456 56.287 0.094 0.000 0.842 62 K CB 2.305 34.831 32.500 0.043 0.000 1.392 62 K HN 0.616 nan 8.250 nan 0.000 0.436 63 L N 2.548 123.755 121.223 -0.027 0.000 2.265 63 L HA 0.381 4.721 4.340 0.000 0.000 0.288 63 L C -1.279 175.473 176.870 -0.196 0.000 1.058 63 L CA -0.263 54.517 54.840 -0.101 0.000 0.809 63 L CB 1.280 43.289 42.059 -0.083 0.000 1.179 63 L HN 0.476 nan 8.230 nan 0.000 0.429 64 V N 4.774 124.440 119.914 -0.414 0.000 2.581 64 V HA 0.902 5.022 4.120 0.000 0.000 0.303 64 V C 0.041 175.718 176.094 -0.695 0.000 1.041 64 V CA -0.396 61.550 62.300 -0.590 0.000 0.907 64 V CB 1.339 32.619 31.823 -0.905 0.000 0.994 64 V HN 0.992 nan 8.190 nan 0.000 0.442 65 A N 3.156 125.755 122.820 -0.369 0.000 2.393 65 A HA 0.962 5.282 4.320 0.000 0.000 0.306 65 A C -0.356 177.251 177.584 0.039 0.000 1.050 65 A CA -0.362 51.602 52.037 -0.122 0.000 0.724 65 A CB 1.703 20.741 19.000 0.064 0.000 1.248 65 A HN 1.344 nan 8.150 nan 0.000 0.424 66 A N 0.867 123.756 122.820 0.115 0.000 2.337 66 A HA 0.992 5.312 4.320 0.000 0.000 0.329 66 A C 0.117 177.829 177.584 0.213 0.000 1.146 66 A CA 0.247 52.390 52.037 0.176 0.000 0.800 66 A CB 1.092 20.245 19.000 0.255 0.000 1.220 66 A HN 2.046 nan 8.150 nan 0.000 0.472 67 T N -0.422 114.192 114.554 0.100 0.000 2.886 67 T HA 0.552 4.902 4.350 0.000 0.000 0.292 67 T C 0.653 175.344 174.700 -0.016 0.000 1.012 67 T CA 0.013 62.117 62.100 0.007 0.000 0.982 67 T CB 0.890 69.573 68.868 -0.308 0.000 1.018 67 T HN 1.391 nan 8.240 nan 0.000 0.451 68 S N 1.115 116.816 115.700 0.002 0.000 2.575 68 S HA 0.414 4.884 4.470 0.000 0.000 0.215 68 S C 1.217 175.796 174.600 -0.035 0.000 0.966 68 S CA 0.319 58.513 58.200 -0.010 0.000 0.911 68 S CB -0.001 63.211 63.200 0.021 0.000 0.780 68 S HN 1.055 nan 8.310 nan 0.000 0.514 69 G N 0.636 109.400 108.800 -0.061 0.000 2.574 69 G HA2 0.613 4.574 3.960 0.000 0.000 0.248 69 G HA3 0.613 4.574 3.960 0.000 0.000 0.248 69 G C 0.871 175.715 174.900 -0.095 0.000 1.422 69 G CA -0.235 44.819 45.100 -0.076 0.000 1.051 69 G HN 0.423 nan 8.290 nan 0.000 0.560 70 A N -1.386 121.377 122.820 -0.095 0.000 2.014 70 A HA 0.545 4.865 4.320 0.000 0.000 0.210 70 A C 1.910 179.427 177.584 -0.112 0.000 1.188 70 A CA 1.295 53.282 52.037 -0.085 0.000 0.731 70 A CB -0.853 18.112 19.000 -0.058 0.000 0.858 70 A HN 1.288 nan 8.150 nan 0.000 0.464 71 R N -0.129 120.275 120.500 -0.161 0.000 2.478 71 R HA 0.304 4.644 4.340 0.000 0.000 0.281 71 R C 0.764 176.958 176.300 -0.176 0.000 0.939 71 R CA 1.325 57.310 56.100 -0.192 0.000 1.120 71 R CB -1.343 28.749 30.300 -0.346 0.000 0.885 71 R HN 1.001 nan 8.270 nan 0.000 0.415 72 K N 0.462 120.805 120.400 -0.095 0.000 2.374 72 K HA 0.454 4.774 4.320 0.000 0.000 0.202 72 K C 0.661 177.254 176.600 -0.012 0.000 1.040 72 K CA 0.838 57.093 56.287 -0.053 0.000 1.085 72 K CB 0.643 33.125 32.500 -0.031 0.000 0.873 72 K HN 0.855 nan 8.250 nan 0.000 0.539 73 S N -1.005 114.698 115.700 0.005 0.000 2.625 73 S HA 0.625 5.095 4.470 0.000 0.000 0.271 73 S C -1.482 173.213 174.600 0.158 0.000 1.161 73 S CA 0.075 58.319 58.200 0.072 0.000 0.820 73 S CB 1.747 64.973 63.200 0.045 0.000 1.137 73 S HN 0.616 nan 8.310 nan 0.000 0.470 74 S N 0.123 115.932 115.700 0.181 0.000 2.532 74 S HA 0.486 4.956 4.470 0.000 0.000 0.301 74 S C 1.039 175.693 174.600 0.091 0.000 1.083 74 S CA 0.228 58.553 58.200 0.207 0.000 1.025 74 S CB 1.286 64.587 63.200 0.167 0.000 1.056 74 S HN 0.947 nan 8.310 nan 0.000 0.494 75 T N 0.471 115.067 114.554 0.071 0.000 3.113 75 T HA 0.211 4.561 4.350 0.000 0.000 0.263 75 T C 1.168 175.872 174.700 0.006 0.000 1.143 75 T CA 1.035 63.154 62.100 0.032 0.000 1.090 75 T CB -1.310 67.573 68.868 0.025 0.000 0.922 75 T HN 1.033 nan 8.240 nan 0.000 0.521 76 L N 0.754 121.973 121.223 -0.007 0.000 2.454 76 L HA 0.924 5.265 4.340 0.000 0.000 0.256 76 L C 1.583 178.442 176.870 -0.018 0.000 1.136 76 L CA -0.702 54.120 54.840 -0.030 0.000 0.804 76 L CB -0.974 41.045 42.059 -0.066 0.000 1.181 76 L HN 0.382 nan 8.230 nan 0.000 0.469 77 G N 0.164 108.950 108.800 -0.024 0.000 2.199 77 G HA2 0.317 4.277 3.960 0.000 0.000 0.364 77 G HA3 0.317 4.277 3.960 0.000 0.000 0.364 77 G C 0.879 175.772 174.900 -0.012 0.000 1.465 77 G CA 0.242 45.332 45.100 -0.016 0.000 1.049 77 G HN 1.971 nan 8.290 nan 0.000 0.522 78 G N -0.937 107.856 108.800 -0.012 0.000 2.624 78 G HA2 0.387 4.348 3.960 0.000 0.000 0.292 78 G HA3 0.387 4.348 3.960 0.000 0.000 0.292 78 G C -0.655 174.235 174.900 -0.018 0.000 0.777 78 G CA -0.168 44.927 45.100 -0.009 0.000 1.883 78 G HN 0.465 nan 8.290 nan 0.000 0.505 79 V N 3.067 122.972 119.914 -0.014 0.000 2.325 79 V HA 0.168 4.288 4.120 0.000 0.000 0.280 79 V C 0.256 176.346 176.094 -0.006 0.000 1.016 79 V CA -0.934 61.350 62.300 -0.028 0.000 0.818 79 V CB 1.474 33.275 31.823 -0.036 0.000 1.019 79 V HN 0.841 nan 8.190 nan 0.000 0.434 80 E N 4.522 124.703 120.200 -0.030 0.000 2.292 80 E HA 0.239 4.589 4.350 0.000 0.000 0.265 80 E C -0.541 176.053 176.600 -0.010 0.000 1.093 80 E CA -0.255 56.135 56.400 -0.017 0.000 0.922 80 E CB 0.824 30.506 29.700 -0.030 0.000 1.001 80 E HN 0.509 nan 8.360 nan 0.000 0.444 81 V N 5.069 125.010 119.914 0.046 0.000 2.686 81 V HA 0.376 4.497 4.120 0.000 0.000 0.295 81 V C 0.388 176.509 176.094 0.045 0.000 1.057 81 V CA -0.352 62.002 62.300 0.090 0.000 1.012 81 V CB 1.358 33.255 31.823 0.123 0.000 1.006 81 V HN 0.675 nan 8.190 nan 0.000 0.477 82 R N 2.630 123.165 120.500 0.057 0.000 2.532 82 R HA 0.389 4.729 4.340 0.000 0.000 0.297 82 R C -0.867 175.464 176.300 0.051 0.000 0.984 82 R CA -0.539 55.597 56.100 0.061 0.000 0.884 82 R CB 1.239 31.603 30.300 0.108 0.000 1.182 82 R HN 0.823 nan 8.270 nan 0.000 0.442 83 N N 3.213 121.926 118.700 0.022 0.000 2.455 83 N HA 0.293 5.033 4.740 0.000 0.000 0.280 83 N C -0.532 174.984 175.510 0.011 0.000 1.055 83 N CA -0.205 52.843 53.050 -0.004 0.000 0.961 83 N CB 2.070 40.540 38.487 -0.028 0.000 1.121 83 N HN 0.336 nan 8.380 nan 0.000 0.476 84 V N -0.402 119.513 119.914 0.003 0.000 3.130 84 V HA 0.490 4.610 4.120 0.000 0.000 0.310 84 V C 1.339 177.393 176.094 -0.065 0.000 1.158 84 V CA -1.017 61.279 62.300 -0.006 0.000 1.029 84 V CB 2.558 34.408 31.823 0.045 0.000 1.057 84 V HN 0.492 nan 8.190 nan 0.000 0.436 85 R N 0.002 120.417 120.500 -0.142 0.000 2.092 85 R HA 0.025 4.365 4.340 0.000 0.000 0.226 85 R C 0.218 176.324 176.300 -0.322 0.000 1.140 85 R CA 1.730 57.626 56.100 -0.340 0.000 0.910 85 R CB -0.397 29.525 30.300 -0.630 0.000 0.822 85 R HN 0.772 nan 8.270 nan 0.000 0.433 86 Y N -0.047 120.254 120.300 0.001 0.000 2.316 86 Y HA 0.119 4.669 4.550 0.001 0.000 0.324 86 Y C 0.981 176.884 175.900 0.005 0.000 1.267 86 Y CA -0.598 57.503 58.100 0.001 0.000 1.311 86 Y CB 0.769 39.226 38.460 -0.006 0.000 1.267 86 Y HN 0.148 nan 8.280 nan 0.000 0.516 87 S N 1.048 116.862 115.700 0.190 0.000 2.722 87 S HA 0.340 4.810 4.470 0.000 0.000 0.292 87 S C 0.786 175.437 174.600 0.086 0.000 1.135 87 S CA -0.854 57.412 58.200 0.110 0.000 1.003 87 S CB 0.930 64.195 63.200 0.108 0.000 1.067 87 S HN 0.816 nan 8.310 nan 0.000 0.546 88 L N 1.030 122.281 121.223 0.047 0.000 2.012 88 L HA -0.142 4.198 4.340 0.000 0.000 0.210 88 L C 3.250 180.160 176.870 0.066 0.000 1.073 88 L CA 2.400 57.263 54.840 0.037 0.000 0.748 88 L CB -1.212 40.860 42.059 0.021 0.000 0.891 88 L HN 1.047 nan 8.230 nan 0.000 0.431 89 K N -0.539 119.914 120.400 0.088 0.000 2.103 89 K HA -0.262 4.058 4.320 0.000 0.000 0.207 89 K C 1.798 178.428 176.600 0.050 0.000 1.048 89 K CA 1.879 58.212 56.287 0.076 0.000 0.930 89 K CB -0.870 31.680 32.500 0.084 0.000 0.716 89 K HN 0.520 nan 8.250 nan 0.000 0.444 90 Q N -0.465 119.366 119.800 0.052 0.000 2.020 90 Q HA -0.008 4.332 4.340 0.000 0.000 0.202 90 Q C 2.352 178.331 176.000 -0.035 0.000 0.982 90 Q CA 1.665 57.481 55.803 0.022 0.000 0.838 90 Q CB -0.230 28.552 28.738 0.074 0.000 0.899 90 Q HN 0.604 nan 8.270 nan 0.000 0.423 91 L N 0.145 121.355 121.223 -0.023 0.000 2.156 91 L HA -0.190 4.150 4.340 0.000 0.000 0.208 91 L C 2.497 179.357 176.870 -0.017 0.000 1.095 91 L CA 0.701 55.509 54.840 -0.053 0.000 0.770 91 L CB -0.282 41.764 42.059 -0.021 0.000 0.914 91 L HN 0.234 nan 8.230 nan 0.000 0.439 92 Q N 0.404 120.214 119.800 0.017 0.000 2.084 92 Q HA -0.201 4.139 4.340 0.000 0.000 0.202 92 Q C 2.426 178.442 176.000 0.026 0.000 0.978 92 Q CA 2.268 58.094 55.803 0.039 0.000 0.844 92 Q CB -0.304 28.468 28.738 0.056 0.000 0.898 92 Q HN 0.460 nan 8.270 nan 0.000 0.426 93 S N -0.627 115.077 115.700 0.007 0.000 2.368 93 S HA -0.097 4.374 4.470 0.000 0.000 0.225 93 S C 2.042 176.623 174.600 -0.032 0.000 1.030 93 S CA 1.258 59.455 58.200 -0.006 0.000 0.999 93 S CB -0.596 62.597 63.200 -0.011 0.000 0.844 93 S HN 0.476 nan 8.310 nan 0.000 0.459 94 A N 1.629 124.411 122.820 -0.063 0.000 1.933 94 A HA 0.039 4.359 4.320 0.000 0.000 0.218 94 A C 2.295 179.831 177.584 -0.081 0.000 1.175 94 A CA 1.853 53.827 52.037 -0.104 0.000 0.628 94 A CB -0.819 18.088 19.000 -0.154 0.000 0.814 94 A HN 0.710 nan 8.150 nan 0.000 0.444 95 M N -0.043 119.548 119.600 -0.015 0.000 2.159 95 M HA -0.115 4.365 4.480 0.000 0.000 0.263 95 M C 1.647 178.007 176.300 0.101 0.000 1.063 95 M CA 2.215 57.559 55.300 0.073 0.000 1.110 95 M CB -0.396 32.279 32.600 0.124 0.000 1.374 95 M HN 0.469 nan 8.290 nan 0.000 0.411 96 E N -0.456 119.782 120.200 0.062 0.000 2.150 96 E HA -0.205 4.145 4.350 0.000 0.000 0.193 96 E C 2.094 178.713 176.600 0.032 0.000 0.985 96 E CA 1.300 57.741 56.400 0.068 0.000 0.814 96 E CB -0.093 29.635 29.700 0.046 0.000 0.752 96 E HN 0.677 nan 8.360 nan 0.000 0.466 97 Q N -0.123 119.658 119.800 -0.032 0.000 2.224 97 Q HA -0.120 4.220 4.340 0.000 0.000 0.203 97 Q C 2.088 177.998 176.000 -0.150 0.000 0.970 97 Q CA 0.798 56.549 55.803 -0.087 0.000 0.865 97 Q CB 0.103 28.762 28.738 -0.131 0.000 0.922 97 Q HN 0.333 nan 8.270 nan 0.000 0.445 98 L N 0.030 121.141 121.223 -0.186 0.000 2.209 98 L HA -0.107 4.233 4.340 0.000 0.000 0.207 98 L C 1.734 178.615 176.870 0.018 0.000 1.094 98 L CA 0.519 55.136 54.840 -0.372 0.000 0.790 98 L CB -0.079 41.595 42.059 -0.643 0.000 0.932 98 L HN 0.075 nan 8.230 nan 0.000 0.447 99 D N 0.263 120.804 120.400 0.236 0.000 2.117 99 D HA -0.107 4.533 4.640 0.000 0.000 0.198 99 D C 2.216 178.653 176.300 0.229 0.000 0.982 99 D CA 1.414 55.646 54.000 0.387 0.000 0.828 99 D CB 0.117 41.101 40.800 0.305 0.000 0.967 99 D HN 0.256 nan 8.370 nan 0.000 0.464 100 A N 0.596 123.490 122.820 0.122 0.000 1.858 100 A HA -0.033 4.288 4.320 0.000 0.000 0.216 100 A C 2.373 180.005 177.584 0.081 0.000 1.190 100 A CA 2.075 54.160 52.037 0.080 0.000 0.617 100 A CB -1.198 17.823 19.000 0.035 0.000 0.827 100 A HN 0.296 nan 8.150 nan 0.000 0.443 101 G N -0.912 107.917 108.800 0.049 0.000 2.516 101 G HA2 0.023 3.983 3.960 0.000 0.000 0.221 101 G HA3 0.023 3.983 3.960 0.000 0.000 0.221 101 G C 1.464 176.477 174.900 0.189 0.000 1.107 101 G CA 1.490 46.632 45.100 0.070 0.000 0.747 101 G HN 0.805 nan 8.290 nan 0.000 0.567 102 A N 0.559 123.517 122.820 0.231 0.000 1.887 102 A HA 0.191 4.511 4.320 0.000 0.000 0.212 102 A C 2.248 179.922 177.584 0.149 0.000 1.198 102 A CA 1.494 53.658 52.037 0.211 0.000 0.628 102 A CB -0.904 18.318 19.000 0.371 0.000 0.847 102 A HN 0.554 nan 8.150 nan 0.000 0.449 103 N N 0.076 118.864 118.700 0.146 0.000 2.626 103 N HA 0.324 5.064 4.740 0.000 0.000 0.193 103 N C 1.261 176.814 175.510 0.071 0.000 1.213 103 N CA 1.654 54.764 53.050 0.100 0.000 0.914 103 N CB -0.499 38.044 38.487 0.093 0.000 0.994 103 N HN 0.788 nan 8.380 nan 0.000 0.447 104 A N -0.116 122.747 122.820 0.072 0.000 2.284 104 A HA 0.663 4.983 4.320 0.000 0.000 0.219 104 A C 1.871 179.481 177.584 0.044 0.000 2.353 104 A CA 1.022 53.089 52.037 0.051 0.000 1.164 104 A CB -0.867 18.160 19.000 0.045 0.000 1.293 104 A HN 0.855 nan 8.150 nan 0.000 0.586 114 D N -0.357 120.022 120.400 -0.036 0.000 2.357 114 D HA 0.410 5.050 4.640 0.000 0.000 0.242 114 D C 1.159 177.448 176.300 -0.019 0.000 1.153 114 D CA 0.997 54.984 54.000 -0.022 0.000 0.918 114 D CB 1.600 42.394 40.800 -0.011 0.000 1.181 114 D HN 0.282 nan 8.370 nan 0.000 0.435 115 G N 0.090 108.886 108.800 -0.007 0.000 2.284 115 G HA2 -0.225 3.735 3.960 0.000 0.000 0.230 115 G HA3 -0.225 3.735 3.960 0.000 0.000 0.230 115 G C 0.122 175.030 174.900 0.013 0.000 1.021 115 G CA 0.187 45.289 45.100 0.004 0.000 0.619 115 G HN 0.692 nan 8.290 nan 0.000 0.510 116 V N 2.241 122.154 119.914 -0.002 0.000 2.406 116 V HA 0.363 4.483 4.120 0.000 0.000 0.272 116 V C 1.341 177.479 176.094 0.073 0.000 1.043 116 V CA 0.398 62.716 62.300 0.030 0.000 0.915 116 V CB 1.419 33.194 31.823 -0.080 0.000 0.988 116 V HN 0.479 nan 8.190 nan 0.000 0.466 117 Q N 2.685 122.544 119.800 0.098 0.000 2.036 117 Q HA 0.096 4.437 4.340 0.000 0.000 0.195 117 Q C 0.693 176.731 176.000 0.063 0.000 0.971 117 Q CA 1.295 57.140 55.803 0.069 0.000 0.826 117 Q CB 0.514 29.290 28.738 0.064 0.000 0.896 117 Q HN 0.942 nan 8.270 nan 0.000 0.449 118 S N -1.923 113.871 115.700 0.156 0.000 2.656 118 S HA 0.513 4.983 4.470 0.000 0.000 0.265 118 S C -2.145 172.667 174.600 0.353 0.000 1.132 118 S CA -1.051 57.169 58.200 0.035 0.000 0.819 118 S CB 0.469 63.638 63.200 -0.052 0.000 1.119 118 S HN 0.423 nan 8.310 nan 0.000 0.476 119 W N -0.774 120.625 121.300 0.166 0.000 3.213 119 W HA 0.850 5.510 4.660 -0.000 0.000 0.318 119 W C -1.835 174.799 176.519 0.193 0.000 1.248 119 W CA -1.120 56.276 57.345 0.085 0.000 1.187 119 W CB 0.185 29.709 29.460 0.107 0.000 1.403 119 W HN 1.149 nan 8.180 nan 0.000 0.556 120 Y N -1.048 119.381 120.300 0.215 0.000 2.662 120 Y HA 0.630 5.180 4.550 0.000 0.000 0.334 120 Y C -1.471 174.481 175.900 0.087 0.000 1.185 120 Y CA -2.233 55.928 58.100 0.101 0.000 1.074 120 Y CB 0.235 38.700 38.460 0.009 0.000 1.330 120 Y HN 0.428 nan 8.280 nan 0.000 0.458 121 V N 2.123 122.166 119.914 0.216 0.000 2.508 121 V HA 0.199 4.319 4.120 0.000 0.000 0.281 121 V C -0.590 175.608 176.094 0.173 0.000 1.041 121 V CA 0.392 62.759 62.300 0.112 0.000 1.016 121 V CB 0.898 32.780 31.823 0.098 0.000 0.984 121 V HN 0.741 nan 8.190 nan 0.000 0.478 122 D N 6.528 126.964 120.400 0.060 0.000 2.432 122 D HA 0.396 5.037 4.640 0.000 0.000 0.265 122 D C -1.718 174.526 176.300 -0.092 0.000 1.160 122 D CA -2.036 51.992 54.000 0.047 0.000 0.911 122 D CB 1.921 42.744 40.800 0.038 0.000 1.052 122 D HN 0.169 nan 8.370 nan 0.000 0.508 123 P HA -0.192 nan 4.420 nan 0.000 0.216 123 P C 1.327 178.328 177.300 -0.498 0.000 1.153 123 P CA 1.000 63.985 63.100 -0.192 0.000 0.858 123 P CB 0.227 31.892 31.700 -0.058 0.000 0.789 124 R N 0.438 120.387 120.500 -0.918 0.000 2.185 124 R HA -0.133 4.207 4.340 0.000 0.000 0.247 124 R C 1.682 177.741 176.300 -0.403 0.000 1.159 124 R CA 2.142 57.579 56.100 -1.104 0.000 0.988 124 R CB -0.670 29.076 30.300 -0.924 0.000 0.871 124 R HN 0.277 nan 8.270 nan 0.000 0.458 125 S N -1.220 114.341 115.700 -0.232 0.000 2.650 125 S HA 0.070 4.541 4.470 0.000 0.000 0.240 125 S C 0.046 174.625 174.600 -0.035 0.000 1.007 125 S CA -0.071 58.073 58.200 -0.092 0.000 0.984 125 S CB -0.260 62.899 63.200 -0.068 0.000 0.910 125 S HN 0.549 nan 8.310 nan 0.000 0.509 126 N N 1.162 119.841 118.700 -0.036 0.000 2.705 126 N HA -0.224 4.516 4.740 0.000 0.000 0.255 126 N C -0.229 175.325 175.510 0.074 0.000 1.008 126 N CA 0.693 53.768 53.050 0.041 0.000 0.742 126 N CB -1.314 37.221 38.487 0.079 0.000 0.906 126 N HN 0.931 nan 8.380 nan 0.000 0.541 127 A N -0.483 122.343 122.820 0.009 0.000 2.540 127 A HA 0.566 4.887 4.320 0.000 0.000 0.291 127 A C -0.916 176.626 177.584 -0.071 0.000 1.083 127 A CA -0.449 51.576 52.037 -0.021 0.000 0.650 127 A CB 1.446 20.437 19.000 -0.015 0.000 1.292 127 A HN 0.122 nan 8.150 nan 0.000 0.435 128 V N 0.897 120.751 119.914 -0.101 0.000 2.407 128 V HA 0.480 4.600 4.120 0.000 0.000 0.278 128 V C -0.175 175.816 176.094 -0.172 0.000 1.037 128 V CA -0.445 61.785 62.300 -0.118 0.000 0.900 128 V CB 1.339 33.110 31.823 -0.088 0.000 0.983 128 V HN 0.664 nan 8.190 nan 0.000 0.459 129 V N 5.988 125.702 119.914 -0.335 0.000 2.439 129 V HA 0.418 4.538 4.120 0.000 0.000 0.282 129 V C -0.064 175.883 176.094 -0.246 0.000 1.039 129 V CA -0.439 61.638 62.300 -0.373 0.000 0.913 129 V CB 1.817 33.257 31.823 -0.638 0.000 0.983 129 V HN 0.593 nan 8.190 nan 0.000 0.460 130 V N 5.824 125.702 119.914 -0.061 0.000 2.409 130 V HA 0.418 4.538 4.120 0.000 0.000 0.291 130 V C 0.052 176.201 176.094 0.092 0.000 1.020 130 V CA -0.899 61.468 62.300 0.112 0.000 0.848 130 V CB 1.688 33.590 31.823 0.131 0.000 0.990 130 V HN 0.776 nan 8.190 nan 0.000 0.430 131 K N 3.926 124.415 120.400 0.149 0.000 2.185 131 K HA 0.743 5.063 4.320 0.000 0.000 0.269 131 K C -0.725 175.946 176.600 0.117 0.000 0.987 131 K CA -0.464 55.894 56.287 0.119 0.000 0.865 131 K CB 2.168 34.754 32.500 0.143 0.000 1.090 131 K HN 0.600 nan 8.250 nan 0.000 0.450 132 V N -1.049 118.913 119.914 0.079 0.000 2.962 132 V HA 0.378 4.498 4.120 0.000 0.000 0.313 132 V C -0.410 175.710 176.094 0.045 0.000 1.099 132 V CA -1.240 61.098 62.300 0.063 0.000 0.971 132 V CB 1.913 33.769 31.823 0.055 0.000 1.028 132 V HN 0.602 nan 8.190 nan 0.000 0.430 133 D N 1.655 122.076 120.400 0.035 0.000 2.419 133 D HA 0.086 4.726 4.640 0.000 0.000 0.236 133 D C -0.382 175.932 176.300 0.023 0.000 1.165 133 D CA 0.415 54.431 54.000 0.026 0.000 0.882 133 D CB 0.617 41.428 40.800 0.018 0.000 1.201 133 D HN 0.729 nan 8.370 nan 0.000 0.443 134 D N -0.283 120.128 120.400 0.019 0.000 2.472 134 D HA 0.301 4.941 4.640 0.000 0.000 0.248 134 D C 1.427 177.735 176.300 0.014 0.000 1.174 134 D CA 1.064 55.074 54.000 0.017 0.000 0.883 134 D CB 0.449 41.257 40.800 0.014 0.000 1.149 134 D HN 0.608 nan 8.370 nan 0.000 0.488 135 G N 1.993 110.801 108.800 0.014 0.000 2.175 135 G HA2 -0.213 3.747 3.960 0.000 0.000 0.244 135 G HA3 -0.213 3.747 3.960 0.000 0.000 0.244 135 G C 0.716 175.623 174.900 0.012 0.000 0.982 135 G CA 0.266 45.373 45.100 0.012 0.000 0.641 135 G HN 0.749 nan 8.290 nan 0.000 0.527 136 A N 0.005 122.834 122.820 0.016 0.000 2.535 136 A HA 0.628 4.948 4.320 0.000 0.000 0.273 136 A C 1.769 179.366 177.584 0.022 0.000 1.267 136 A CA 1.750 53.797 52.037 0.017 0.000 0.940 136 A CB -0.272 18.739 19.000 0.018 0.000 1.101 136 A HN 1.193 nan 8.150 nan 0.000 0.521 137 T N -0.443 114.123 114.554 0.020 0.000 2.822 137 T HA -0.198 4.152 4.350 0.000 0.000 0.270 137 T C 1.325 176.036 174.700 0.019 0.000 1.064 137 T CA 2.325 64.437 62.100 0.021 0.000 1.131 137 T CB -0.457 68.420 68.868 0.015 0.000 0.858 137 T HN 0.402 nan 8.240 nan 0.000 0.483 138 D N 0.740 121.150 120.400 0.016 0.000 2.144 138 D HA 0.112 4.752 4.640 0.000 0.000 0.200 138 D C 2.395 178.708 176.300 0.021 0.000 0.978 138 D CA 1.276 55.284 54.000 0.013 0.000 0.833 138 D CB -0.636 40.170 40.800 0.010 0.000 0.961 138 D HN 0.566 nan 8.370 nan 0.000 0.470 139 A N 0.379 123.214 122.820 0.026 0.000 2.019 139 A HA 0.004 4.325 4.320 0.000 0.000 0.219 139 A C 2.300 179.926 177.584 0.069 0.000 1.164 139 A CA 1.877 53.935 52.037 0.036 0.000 0.644 139 A CB -0.903 18.111 19.000 0.023 0.000 0.805 139 A HN 0.301 nan 8.150 nan 0.000 0.449 140 G N -0.381 108.459 108.800 0.067 0.000 2.402 140 G HA2 -0.085 3.876 3.960 0.000 0.000 0.216 140 G HA3 -0.085 3.876 3.960 0.000 0.000 0.216 140 G C 1.479 176.416 174.900 0.062 0.000 1.162 140 G CA 1.227 46.387 45.100 0.100 0.000 0.777 140 G HN 0.327 nan 8.290 nan 0.000 0.539 141 V N 1.531 121.458 119.914 0.022 0.000 2.295 141 V HA -0.167 3.953 4.120 0.000 0.000 0.246 141 V C 2.537 178.619 176.094 -0.020 0.000 1.049 141 V CA 2.178 64.470 62.300 -0.013 0.000 1.024 141 V CB -0.510 31.306 31.823 -0.011 0.000 0.648 141 V HN 0.227 nan 8.190 nan 0.000 0.447 142 D N -0.305 120.103 120.400 0.013 0.000 2.117 142 D HA -0.163 4.477 4.640 0.000 0.000 0.197 142 D C 1.869 178.189 176.300 0.033 0.000 0.987 142 D CA 1.222 55.231 54.000 0.015 0.000 0.829 142 D CB -0.396 40.423 40.800 0.031 0.000 0.961 142 D HN 0.430 nan 8.370 nan 0.000 0.460 143 F N 1.482 121.371 119.950 -0.100 0.000 2.126 143 F HA -0.189 4.338 4.527 0.000 0.000 0.299 143 F C 2.049 177.741 175.800 -0.180 0.000 1.096 143 F CA 0.904 58.813 58.000 -0.152 0.000 1.255 143 F CB -0.548 38.336 39.000 -0.193 0.000 0.997 143 F HN -0.189 nan 8.300 nan 0.000 0.479 144 V N 0.593 120.269 119.914 -0.397 0.000 2.358 144 V HA -0.226 3.894 4.120 0.000 0.000 0.246 144 V C 2.800 178.705 176.094 -0.315 0.000 1.047 144 V CA 1.573 63.584 62.300 -0.482 0.000 1.035 144 V CB -1.579 30.069 31.823 -0.291 0.000 0.658 144 V HN 0.481 nan 8.190 nan 0.000 0.452 145 A N 0.274 122.983 122.820 -0.186 0.000 1.851 145 A HA -0.154 4.166 4.320 0.000 0.000 0.216 145 A C 2.444 179.949 177.584 -0.132 0.000 1.195 145 A CA 2.942 54.903 52.037 -0.127 0.000 0.622 145 A CB -1.090 17.866 19.000 -0.074 0.000 0.831 145 A HN 0.653 nan 8.150 nan 0.000 0.444 146 L N -0.923 120.229 121.223 -0.117 0.000 1.989 146 L HA 0.016 4.356 4.340 0.000 0.000 0.211 146 L C 3.097 179.881 176.870 -0.145 0.000 1.071 146 L CA 3.467 58.252 54.840 -0.091 0.000 0.749 146 L CB -2.211 39.832 42.059 -0.027 0.000 0.890 146 L HN 0.790 nan 8.230 nan 0.000 0.431 147 S N -0.886 114.651 115.700 -0.273 0.000 2.407 147 S HA 0.159 4.629 4.470 0.000 0.000 0.235 147 S C 2.486 176.951 174.600 -0.224 0.000 1.036 147 S CA 2.362 60.369 58.200 -0.322 0.000 1.013 147 S CB -0.918 61.894 63.200 -0.646 0.000 0.820 147 S HN 2.530 nan 8.310 nan 0.000 0.476 148 G N -1.004 107.673 108.800 -0.204 0.000 2.132 148 G HA2 0.201 4.161 3.960 0.000 0.000 0.234 148 G HA3 0.201 4.161 3.960 0.000 0.000 0.234 148 G C 0.199 175.005 174.900 -0.156 0.000 0.989 148 G CA 0.438 45.449 45.100 -0.147 0.000 0.676 148 G HN 1.670 nan 8.290 nan 0.000 0.522 149 A N -0.103 122.591 122.820 -0.210 0.000 2.327 149 A HA 0.579 4.899 4.320 0.000 0.000 0.283 149 A C 0.325 177.804 177.584 -0.176 0.000 1.127 149 A CA 0.102 52.017 52.037 -0.203 0.000 0.810 149 A CB 0.592 19.434 19.000 -0.264 0.000 1.066 149 A HN 0.346 nan 8.150 nan 0.000 0.492 150 D N 1.890 122.193 120.400 -0.161 0.000 2.363 150 D HA 0.038 4.678 4.640 0.000 0.000 0.263 150 D C 1.619 177.832 176.300 -0.146 0.000 1.258 150 D CA 0.998 54.915 54.000 -0.138 0.000 0.907 150 D CB 0.749 41.465 40.800 -0.140 0.000 1.107 150 D HN 0.545 nan 8.370 nan 0.000 0.495 151 S N 2.989 118.623 115.700 -0.111 0.000 2.493 151 S HA -0.172 4.298 4.470 0.000 0.000 0.243 151 S C 1.755 176.314 174.600 -0.069 0.000 0.991 151 S CA 0.905 59.047 58.200 -0.096 0.000 0.957 151 S CB -0.076 63.081 63.200 -0.072 0.000 0.756 151 S HN 0.459 nan 8.310 nan 0.000 0.521 152 A N 1.559 124.346 122.820 -0.055 0.000 2.066 152 A HA 0.018 4.339 4.320 0.000 0.000 0.218 152 A C 2.129 179.714 177.584 0.001 0.000 1.157 152 A CA 0.945 52.994 52.037 0.020 0.000 0.670 152 A CB -0.373 18.688 19.000 0.103 0.000 0.804 152 A HN 0.878 nan 8.150 nan 0.000 0.453 153 Q N -0.729 118.940 119.800 -0.219 0.000 2.172 153 Q HA 0.454 4.794 4.340 0.000 0.000 0.217 153 Q C -0.766 175.115 176.000 -0.199 0.000 0.832 153 Q CA -0.054 55.535 55.803 -0.357 0.000 1.010 153 Q CB 0.288 28.508 28.738 -0.863 0.000 1.133 153 Q HN 0.210 nan 8.270 nan 0.000 0.489 154 V N 1.099 120.933 119.914 -0.134 0.000 2.735 154 V HA 0.503 4.623 4.120 0.000 0.000 0.310 154 V C -0.780 175.267 176.094 -0.078 0.000 1.061 154 V CA -0.813 61.415 62.300 -0.120 0.000 0.913 154 V CB 2.254 33.988 31.823 -0.148 0.000 1.005 154 V HN 0.221 nan 8.190 nan 0.000 0.428 155 R N 3.880 124.334 120.500 -0.077 0.000 2.476 155 R HA 0.588 4.929 4.340 0.000 0.000 0.305 155 R C -1.230 175.041 176.300 -0.049 0.000 0.965 155 R CA -0.600 55.468 56.100 -0.054 0.000 0.867 155 R CB 1.250 31.519 30.300 -0.051 0.000 1.176 155 R HN 0.559 nan 8.270 nan 0.000 0.447 156 I N 3.085 123.639 120.570 -0.027 0.000 2.325 156 I HA 0.293 4.463 4.170 0.000 0.000 0.291 156 I C 0.518 176.636 176.117 0.001 0.000 1.019 156 I CA -0.052 61.245 61.300 -0.005 0.000 1.302 156 I CB 0.972 38.974 38.000 0.004 0.000 1.401 156 I HN 0.701 nan 8.210 nan 0.000 0.485 157 E N 4.272 124.479 120.200 0.011 0.000 2.238 157 E HA 0.576 4.926 4.350 0.000 0.000 0.267 157 E C -0.761 175.858 176.600 0.032 0.000 0.887 157 E CA -0.726 55.685 56.400 0.019 0.000 0.769 157 E CB 1.876 31.587 29.700 0.019 0.000 1.187 157 E HN 0.570 nan 8.360 nan 0.000 0.416 158 S N 0.488 116.205 115.700 0.028 0.000 2.584 158 S HA 0.608 5.079 4.470 0.000 0.000 0.273 158 S C -0.147 174.474 174.600 0.035 0.000 1.311 158 S CA 0.086 58.304 58.200 0.030 0.000 1.034 158 S CB 0.784 63.998 63.200 0.023 0.000 0.939 158 S HN 0.786 nan 8.310 nan 0.000 0.513 159 S N 3.668 119.390 115.700 0.036 0.000 2.619 159 S HA 0.627 5.098 4.470 0.000 0.000 0.280 159 S C -3.004 171.613 174.600 0.028 0.000 1.150 159 S CA -1.537 56.685 58.200 0.037 0.000 0.978 159 S CB 1.135 64.365 63.200 0.050 0.000 1.041 159 S HN 0.350 nan 8.310 nan 0.000 0.485 160 P HA 0.508 nan 4.420 nan 0.000 0.273 160 P C 0.896 178.205 177.300 0.014 0.000 1.250 160 P CA 0.850 63.960 63.100 0.017 0.000 0.793 160 P CB 0.049 31.758 31.700 0.014 0.000 1.011 161 G N -1.562 107.244 108.800 0.011 0.000 2.697 161 G HA2 0.184 4.144 3.960 0.000 0.000 0.240 161 G HA3 0.184 4.144 3.960 0.000 0.000 0.240 161 G C -0.664 174.240 174.900 0.008 0.000 1.346 161 G CA 0.064 45.169 45.100 0.008 0.000 0.887 161 G HN 0.775 nan 8.290 nan 0.000 0.569 162 K N -0.723 119.680 120.400 0.004 0.000 2.426 162 K HA 0.758 5.078 4.320 0.000 0.000 0.254 162 K C 0.139 176.739 176.600 -0.000 0.000 0.936 162 K CA -0.290 55.999 56.287 0.003 0.000 0.801 162 K CB 1.809 34.310 32.500 0.001 0.000 1.139 162 K HN 1.523 nan 8.250 nan 0.000 0.424 163 L N 4.488 125.711 121.223 -0.000 0.000 2.485 163 L HA 0.223 4.563 4.340 0.000 0.000 0.279 163 L C -0.013 176.849 176.870 -0.015 0.000 1.124 163 L CA 0.504 55.339 54.840 -0.008 0.000 0.888 163 L CB 0.152 42.206 42.059 -0.008 0.000 1.217 163 L HN 1.027 nan 8.230 nan 0.000 0.464 164 Q N 3.052 122.842 119.800 -0.017 0.000 2.416 164 Q HA 0.424 4.764 4.340 0.000 0.000 0.281 164 Q C -0.630 175.358 176.000 -0.021 0.000 1.067 164 Q CA -0.891 54.901 55.803 -0.018 0.000 0.809 164 Q CB 1.507 30.238 28.738 -0.013 0.000 1.418 164 Q HN 0.626 nan 8.270 nan 0.000 0.411 165 T N 0.325 114.865 114.554 -0.023 0.000 2.855 165 T HA 0.351 4.701 4.350 0.000 0.000 0.322 165 T C 0.493 175.182 174.700 -0.019 0.000 1.088 165 T CA 0.496 62.582 62.100 -0.023 0.000 1.104 165 T CB 0.708 69.562 68.868 -0.022 0.000 0.996 165 T HN 0.824 nan 8.240 nan 0.000 0.549 166 T N 0.000 114.543 114.554 -0.018 0.000 3.816 166 T HA 0.000 4.350 4.350 0.000 0.000 0.228 166 T CA 0.000 62.091 62.100 -0.015 0.000 1.349 166 T CB 0.000 68.859 68.868 -0.015 0.000 0.612 166 T HN 0.000 nan 8.240 nan 0.000 0.658