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 2pro_1_A DATA FIRST_RESID 5 DATA SEQUENCE DPQLKFAMQR DLGIFPTQLP QYLQTEKLAR TQAAAIEREF GAQFAGSWIE DATA SEQUENCE RNEDGSFKLV AATSGARKSS TLGGVEVRNV RYSLKQLQSA MEQLDAGAXX DATA SEQUENCE XXXXXXXXXX GVQSWYVDPR SNAVVVKVDD GATDAGVDFV ALSGADSAQV DATA SEQUENCE RIES 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 0.000 176.311 176.300 0.018 0.000 2.045 5 D CA 0.000 54.007 54.000 0.012 0.000 0.868 5 D CB 0.000 40.804 40.800 0.006 0.000 0.688 6 P HA -0.203 nan 4.420 nan 0.000 0.240 6 P C 1.338 178.679 177.300 0.069 0.000 1.179 6 P CA 1.305 64.440 63.100 0.060 0.000 0.762 6 P CB -0.004 31.744 31.700 0.080 0.000 0.849 7 Q N -2.076 117.749 119.800 0.041 0.000 2.331 7 Q HA -0.041 4.296 4.340 -0.004 0.000 0.203 7 Q C 1.724 177.761 176.000 0.061 0.000 0.944 7 Q CA 0.384 56.227 55.803 0.068 0.000 0.892 7 Q CB -0.532 28.220 28.738 0.023 0.000 0.983 7 Q HN 0.259 nan 8.270 nan 0.000 0.482 8 L N 2.314 123.534 121.223 -0.004 0.000 1.973 8 L HA -0.139 4.198 4.340 -0.004 0.000 0.208 8 L C 2.069 178.835 176.870 -0.174 0.000 1.073 8 L CA 1.905 56.705 54.840 -0.066 0.000 0.746 8 L CB -0.738 41.282 42.059 -0.064 0.000 0.891 8 L HN 0.083 nan 8.230 nan 0.000 0.433 9 K N -0.926 119.321 120.400 -0.256 0.000 2.000 9 K HA -0.300 4.017 4.320 -0.004 0.000 0.218 9 K C 2.177 178.497 176.600 -0.466 0.000 1.053 9 K CA 2.079 57.954 56.287 -0.687 0.000 0.946 9 K CB -1.225 30.992 32.500 -0.473 0.000 0.723 9 K HN 0.232 nan 8.250 nan 0.000 0.446 10 F N 2.053 121.875 119.950 -0.213 0.000 2.087 10 F HA -0.292 4.232 4.527 -0.004 0.000 0.299 10 F C 2.427 178.168 175.800 -0.099 0.000 1.100 10 F CA 1.879 59.828 58.000 -0.085 0.000 1.226 10 F CB -0.364 38.621 39.000 -0.025 0.000 0.983 10 F HN 0.108 nan 8.300 nan 0.000 0.479 11 A N 0.053 122.875 122.820 0.002 0.000 1.930 11 A HA -0.170 4.148 4.320 -0.004 0.000 0.217 11 A C 2.359 179.834 177.584 -0.181 0.000 1.175 11 A CA 1.560 53.553 52.037 -0.073 0.000 0.627 11 A CB -0.821 18.200 19.000 0.035 0.000 0.815 11 A HN 0.547 nan 8.150 nan 0.000 0.443 12 M N -1.328 118.144 119.600 -0.213 0.000 2.213 12 M HA -0.200 4.278 4.480 -0.004 0.000 0.263 12 M C 2.287 178.466 176.300 -0.202 0.000 1.062 12 M CA 1.632 56.808 55.300 -0.207 0.000 1.105 12 M CB -0.064 32.392 32.600 -0.239 0.000 1.385 12 M HN 0.542 nan 8.290 nan 0.000 0.417 13 Q N -0.794 118.852 119.800 -0.257 0.000 2.331 13 Q HA -0.044 4.294 4.340 -0.004 0.000 0.203 13 Q C 1.996 177.850 176.000 -0.243 0.000 0.944 13 Q CA 0.658 56.355 55.803 -0.176 0.000 0.892 13 Q CB 0.201 28.869 28.738 -0.117 0.000 0.983 13 Q HN 0.272 nan 8.270 nan 0.000 0.482 14 R N 0.199 120.491 120.500 -0.346 0.000 2.115 14 R HA -0.103 4.234 4.340 -0.004 0.000 0.226 14 R C 0.061 176.259 176.300 -0.171 0.000 1.100 14 R CA 1.872 57.767 56.100 -0.342 0.000 0.980 14 R CB 0.373 30.434 30.300 -0.399 0.000 0.875 14 R HN 0.387 nan 8.270 nan 0.000 0.445 15 D N -2.032 118.289 120.400 -0.132 0.000 2.348 15 D HA 0.007 4.644 4.640 -0.004 0.000 0.283 15 D C 1.030 177.280 176.300 -0.083 0.000 1.096 15 D CA -0.209 53.739 54.000 -0.087 0.000 0.863 15 D CB 0.124 40.885 40.800 -0.065 0.000 1.465 15 D HN -0.026 nan 8.370 nan 0.000 0.515 16 L N 0.440 121.603 121.223 -0.099 0.000 2.463 16 L HA 0.393 4.731 4.340 -0.004 0.000 0.219 16 L C 1.297 178.110 176.870 -0.096 0.000 1.088 16 L CA 0.885 55.663 54.840 -0.104 0.000 0.849 16 L CB -0.454 41.534 42.059 -0.119 0.000 1.012 16 L HN 0.272 nan 8.230 nan 0.000 0.468 17 G N 0.668 109.418 108.800 -0.084 0.000 2.298 17 G HA2 -0.266 3.691 3.960 -0.004 0.000 0.287 17 G HA3 -0.266 3.691 3.960 -0.004 0.000 0.287 17 G C 0.114 175.015 174.900 0.003 0.000 1.075 17 G CA 0.744 45.818 45.100 -0.044 0.000 0.960 17 G HN 0.287 nan 8.290 nan 0.000 0.502 18 I N -2.150 118.420 120.570 -0.001 0.000 3.229 18 I HA 0.739 4.907 4.170 -0.004 0.000 0.313 18 I C -1.301 174.871 176.117 0.092 0.000 1.317 18 I CA -1.497 59.854 61.300 0.085 0.000 0.940 18 I CB 1.906 39.930 38.000 0.040 0.000 1.315 18 I HN -0.008 nan 8.210 nan 0.000 0.484 19 F N 4.546 124.514 119.950 0.029 0.000 2.458 19 F HA 0.476 5.001 4.527 -0.004 0.000 0.336 19 F C -1.731 174.089 175.800 0.034 0.000 1.114 19 F CA -1.601 56.413 58.000 0.022 0.000 0.987 19 F CB 1.762 40.777 39.000 0.024 0.000 1.130 19 F HN 0.215 nan 8.300 nan 0.000 0.458 20 P HA -0.259 nan 4.420 nan 0.000 0.221 20 P C 1.221 178.615 177.300 0.157 0.000 1.153 20 P CA 2.520 65.626 63.100 0.012 0.000 0.858 20 P CB -0.230 31.434 31.700 -0.059 0.000 0.783 21 T N -1.681 113.060 114.554 0.312 0.000 2.735 21 T HA -0.122 4.226 4.350 -0.004 0.000 0.256 21 T C 1.325 176.141 174.700 0.193 0.000 1.042 21 T CA 0.550 62.784 62.100 0.223 0.000 1.147 21 T CB -1.224 67.766 68.868 0.202 0.000 0.865 21 T HN 0.317 nan 8.240 nan 0.000 0.421 22 Q N 1.539 121.480 119.800 0.234 0.000 2.271 22 Q HA 0.339 4.677 4.340 -0.004 0.000 0.206 22 Q C 0.989 177.158 176.000 0.282 0.000 0.860 22 Q CA -0.068 55.884 55.803 0.247 0.000 0.991 22 Q CB -0.357 28.531 28.738 0.251 0.000 1.232 22 Q HN 0.323 nan 8.270 nan 0.000 0.410 23 L N 0.207 121.551 121.223 0.202 0.000 2.453 23 L HA 0.237 4.575 4.340 -0.004 0.000 0.190 23 L C -1.189 175.789 176.870 0.181 0.000 1.093 23 L CA 0.112 55.050 54.840 0.163 0.000 0.834 23 L CB -0.325 41.784 42.059 0.084 0.000 1.090 23 L HN 0.027 nan 8.230 nan 0.000 0.489 24 P HA -0.273 nan 4.420 nan 0.000 0.212 24 P C 1.363 178.741 177.300 0.130 0.000 1.174 24 P CA 1.661 64.830 63.100 0.114 0.000 0.934 24 P CB -0.162 31.592 31.700 0.090 0.000 0.791 25 Q N -1.330 118.562 119.800 0.153 0.000 2.133 25 Q HA -0.255 4.082 4.340 -0.004 0.000 0.208 25 Q C 2.183 178.284 176.000 0.169 0.000 0.991 25 Q CA 1.972 57.869 55.803 0.157 0.000 0.867 25 Q CB -1.110 27.741 28.738 0.187 0.000 0.911 25 Q HN 0.308 nan 8.270 nan 0.000 0.417 26 Y N 0.656 121.031 120.300 0.125 0.000 2.097 26 Y HA -0.243 4.305 4.550 -0.003 0.000 0.282 26 Y C 2.224 178.067 175.900 -0.095 0.000 1.152 26 Y CA 1.939 59.989 58.100 -0.083 0.000 1.136 26 Y CB -0.478 37.752 38.460 -0.383 0.000 0.975 26 Y HN 0.083 nan 8.280 nan 0.000 0.498 27 L N 0.036 121.317 121.223 0.097 0.000 2.042 27 L HA -0.290 4.048 4.340 -0.004 0.000 0.210 27 L C 2.596 179.427 176.870 -0.066 0.000 1.076 27 L CA 1.683 56.534 54.840 0.019 0.000 0.749 27 L CB -0.750 41.365 42.059 0.093 0.000 0.893 27 L HN 0.362 nan 8.230 nan 0.000 0.432 28 Q N -0.587 119.200 119.800 -0.022 0.000 2.152 28 Q HA -0.207 4.131 4.340 -0.004 0.000 0.206 28 Q C 2.101 178.062 176.000 -0.065 0.000 0.985 28 Q CA 2.193 57.984 55.803 -0.021 0.000 0.863 28 Q CB -0.113 28.633 28.738 0.014 0.000 0.904 28 Q HN 0.543 nan 8.270 nan 0.000 0.422 29 T N 0.029 114.506 114.554 -0.128 0.000 2.896 29 T HA -0.103 4.245 4.350 -0.004 0.000 0.263 29 T C 1.467 176.030 174.700 -0.228 0.000 1.050 29 T CA 0.995 62.996 62.100 -0.165 0.000 1.140 29 T CB -0.074 68.672 68.868 -0.203 0.000 0.877 29 T HN 0.191 nan 8.240 nan 0.000 0.457 30 E N 1.975 121.973 120.200 -0.338 0.000 2.033 30 E HA -0.164 4.184 4.350 -0.004 0.000 0.199 30 E C 2.105 178.628 176.600 -0.129 0.000 1.011 30 E CA 1.520 57.758 56.400 -0.270 0.000 0.815 30 E CB -0.208 29.376 29.700 -0.193 0.000 0.755 30 E HN 0.450 nan 8.360 nan 0.000 0.451 31 K N -0.232 120.113 120.400 -0.091 0.000 2.103 31 K HA -0.135 4.183 4.320 -0.004 0.000 0.207 31 K C 2.296 178.871 176.600 -0.043 0.000 1.048 31 K CA 1.282 57.540 56.287 -0.049 0.000 0.930 31 K CB -0.298 32.183 32.500 -0.032 0.000 0.716 31 K HN 0.233 nan 8.250 nan 0.000 0.444 32 L N 0.099 121.291 121.223 -0.052 0.000 2.056 32 L HA -0.121 4.217 4.340 -0.004 0.000 0.207 32 L C 2.292 179.141 176.870 -0.035 0.000 1.078 32 L CA 1.363 56.181 54.840 -0.038 0.000 0.749 32 L CB -0.351 41.686 42.059 -0.037 0.000 0.901 32 L HN 0.296 nan 8.230 nan 0.000 0.433 33 A N 0.036 122.826 122.820 -0.049 0.000 1.845 33 A HA -0.256 4.062 4.320 -0.004 0.000 0.215 33 A C 2.263 179.838 177.584 -0.015 0.000 1.195 33 A CA 1.796 53.814 52.037 -0.032 0.000 0.616 33 A CB -0.647 18.328 19.000 -0.041 0.000 0.832 33 A HN 0.416 nan 8.150 nan 0.000 0.443 34 R N -0.970 119.519 120.500 -0.019 0.000 2.159 34 R HA -0.185 4.153 4.340 -0.004 0.000 0.249 34 R C 2.360 178.656 176.300 -0.008 0.000 1.136 34 R CA 2.270 58.365 56.100 -0.009 0.000 0.951 34 R CB -1.187 29.105 30.300 -0.013 0.000 0.876 34 R HN 0.615 nan 8.270 nan 0.000 0.440 35 T N 1.176 115.722 114.554 -0.013 0.000 2.564 35 T HA -0.149 4.199 4.350 -0.004 0.000 0.259 35 T C 1.578 176.271 174.700 -0.013 0.000 1.087 35 T CA 1.052 63.144 62.100 -0.013 0.000 1.184 35 T CB -0.253 68.607 68.868 -0.014 0.000 0.864 35 T HN 0.283 nan 8.240 nan 0.000 0.403 36 Q N 0.924 120.718 119.800 -0.011 0.000 2.591 36 Q HA 0.112 4.450 4.340 -0.004 0.000 0.219 36 Q C 2.247 178.246 176.000 -0.002 0.000 0.981 36 Q CA 0.396 56.195 55.803 -0.007 0.000 0.945 36 Q CB -0.521 28.219 28.738 0.002 0.000 0.985 36 Q HN 0.554 nan 8.270 nan 0.000 0.542 37 A N 1.263 124.080 122.820 -0.005 0.000 1.845 37 A HA -0.122 4.195 4.320 -0.004 0.000 0.215 37 A C 2.331 179.895 177.584 -0.034 0.000 1.195 37 A CA 1.770 53.806 52.037 -0.002 0.000 0.616 37 A CB -0.665 18.338 19.000 0.005 0.000 0.832 37 A HN 0.416 nan 8.150 nan 0.000 0.443 38 A N -0.333 122.465 122.820 -0.038 0.000 1.902 38 A HA 0.185 4.503 4.320 -0.004 0.000 0.217 38 A C 2.486 180.022 177.584 -0.079 0.000 1.181 38 A CA 2.192 54.195 52.037 -0.057 0.000 0.623 38 A CB -1.100 17.875 19.000 -0.041 0.000 0.818 38 A HN 1.033 nan 8.150 nan 0.000 0.443 39 A N 0.216 122.999 122.820 -0.062 0.000 1.829 39 A HA -0.126 4.191 4.320 -0.004 0.000 0.216 39 A C 2.022 179.552 177.584 -0.089 0.000 1.207 39 A CA 1.644 53.637 52.037 -0.073 0.000 0.622 39 A CB -0.983 17.985 19.000 -0.053 0.000 0.846 39 A HN 0.446 nan 8.150 nan 0.000 0.447 40 I N 0.200 120.757 120.570 -0.022 0.000 2.182 40 I HA -0.383 3.785 4.170 -0.004 0.000 0.248 40 I C 2.593 178.704 176.117 -0.011 0.000 1.073 40 I CA 2.065 63.444 61.300 0.133 0.000 1.335 40 I CB -0.414 37.729 38.000 0.237 0.000 1.031 40 I HN 0.457 nan 8.210 nan 0.000 0.420 41 E N 0.390 120.398 120.200 -0.320 0.000 2.038 41 E HA -0.245 4.103 4.350 -0.004 0.000 0.195 41 E C 2.372 178.761 176.600 -0.352 0.000 1.000 41 E CA 1.385 57.372 56.400 -0.688 0.000 0.803 41 E CB -0.294 29.128 29.700 -0.463 0.000 0.750 41 E HN 0.559 nan 8.360 nan 0.000 0.448 42 R N 0.780 121.158 120.500 -0.203 0.000 2.080 42 R HA -0.172 4.166 4.340 -0.004 0.000 0.236 42 R C 2.506 178.718 176.300 -0.147 0.000 1.137 42 R CA 1.542 57.559 56.100 -0.138 0.000 0.943 42 R CB -0.505 29.729 30.300 -0.110 0.000 0.846 42 R HN 0.288 nan 8.270 nan 0.000 0.431 43 E N 0.286 120.354 120.200 -0.220 0.000 2.187 43 E HA -0.215 4.133 4.350 -0.004 0.000 0.199 43 E C 1.203 177.545 176.600 -0.431 0.000 1.004 43 E CA 1.447 57.619 56.400 -0.380 0.000 0.813 43 E CB -0.011 29.316 29.700 -0.621 0.000 0.736 43 E HN 0.325 nan 8.360 nan 0.000 0.468 44 F N -0.837 119.080 119.950 -0.055 0.000 2.678 44 F HA 0.326 4.852 4.527 -0.002 0.000 0.291 44 F C 1.755 177.581 175.800 0.043 0.000 1.123 44 F CA 0.486 58.506 58.000 0.034 0.000 1.395 44 F CB 0.343 39.440 39.000 0.161 0.000 1.121 44 F HN 0.257 nan 8.300 nan 0.000 0.592 45 G N 1.110 109.990 108.800 0.134 0.000 2.559 45 G HA2 -0.263 3.695 3.960 -0.004 0.000 0.282 45 G HA3 -0.263 3.695 3.960 -0.004 0.000 0.282 45 G C 0.891 175.887 174.900 0.160 0.000 1.177 45 G CA 0.281 45.438 45.100 0.095 0.000 0.960 45 G HN 0.703 nan 8.290 nan 0.000 0.540 46 A N -1.128 121.788 122.820 0.159 0.000 2.538 46 A HA 0.540 4.857 4.320 -0.004 0.000 0.269 46 A C 1.754 179.444 177.584 0.176 0.000 1.231 46 A CA 1.297 53.436 52.037 0.169 0.000 0.948 46 A CB 0.196 19.262 19.000 0.111 0.000 1.110 46 A HN 0.425 nan 8.150 nan 0.000 0.529 47 Q N -1.175 118.749 119.800 0.205 0.000 2.376 47 Q HA 0.125 4.463 4.340 -0.004 0.000 0.206 47 Q C 0.174 176.297 176.000 0.204 0.000 0.921 47 Q CA -0.080 55.827 55.803 0.173 0.000 0.911 47 Q CB -0.348 28.498 28.738 0.180 0.000 1.032 47 Q HN 0.624 nan 8.270 nan 0.000 0.510 48 F N 2.386 122.394 119.950 0.095 0.000 2.477 48 F HA -0.034 4.491 4.527 -0.004 0.000 0.392 48 F C 1.201 177.003 175.800 0.003 0.000 1.028 48 F CA -0.160 57.857 58.000 0.028 0.000 1.069 48 F CB 0.307 39.360 39.000 0.089 0.000 0.970 48 F HN 0.036 nan 8.300 nan 0.000 0.540 49 A N 4.782 127.365 122.820 -0.393 0.000 1.821 49 A HA 0.464 4.782 4.320 -0.004 0.000 0.215 49 A C 1.308 178.518 177.584 -0.623 0.000 1.214 49 A CA 1.337 53.171 52.037 -0.338 0.000 0.608 49 A CB -1.134 17.767 19.000 -0.165 0.000 0.862 49 A HN 1.288 nan 8.150 nan 0.000 0.448 50 G N -2.879 105.389 108.800 -0.886 0.000 2.340 50 G HA2 0.520 4.477 3.960 -0.004 0.000 0.299 50 G HA3 0.520 4.477 3.960 -0.004 0.000 0.299 50 G C -0.905 173.685 174.900 -0.515 0.000 1.291 50 G CA 0.475 45.133 45.100 -0.738 0.000 0.841 50 G HN 1.458 nan 8.290 nan 0.000 0.500 51 S N -1.155 114.469 115.700 -0.127 0.000 2.537 51 S HA 0.855 5.323 4.470 -0.004 0.000 0.270 51 S C -1.259 173.381 174.600 0.066 0.000 1.142 51 S CA 0.098 58.133 58.200 -0.276 0.000 0.870 51 S CB 1.172 64.294 63.200 -0.130 0.000 1.112 51 S HN 1.933 nan 8.310 nan 0.000 0.466 52 W N 1.875 123.175 121.300 -0.000 0.000 3.069 52 W HA 0.837 5.495 4.660 -0.003 0.000 0.390 52 W C -1.912 174.625 176.519 0.031 0.000 1.130 52 W CA -1.241 56.115 57.345 0.019 0.000 1.138 52 W CB 0.477 29.949 29.460 0.020 0.000 1.497 52 W HN 0.583 nan 8.180 nan 0.000 0.600 53 I N 2.047 122.840 120.570 0.373 0.000 2.439 53 I HA 0.256 4.424 4.170 -0.004 0.000 0.285 53 I C -0.471 175.891 176.117 0.408 0.000 1.021 53 I CA -0.857 60.598 61.300 0.259 0.000 1.091 53 I CB 1.534 39.610 38.000 0.127 0.000 1.242 53 I HN 0.452 nan 8.210 nan 0.000 0.439 54 E N 5.347 125.771 120.200 0.373 0.000 2.239 54 E HA 0.575 4.922 4.350 -0.004 0.000 0.261 54 E C -0.661 176.099 176.600 0.266 0.000 1.016 54 E CA -1.080 55.521 56.400 0.335 0.000 0.882 54 E CB 2.160 32.035 29.700 0.292 0.000 1.190 54 E HN 0.397 nan 8.360 nan 0.000 0.415 55 R N 0.600 121.182 120.500 0.137 0.000 2.486 55 R HA 0.252 4.589 4.340 -0.004 0.000 0.286 55 R C -0.592 175.669 176.300 -0.064 0.000 0.999 55 R CA -0.170 55.874 56.100 -0.093 0.000 0.993 55 R CB 0.822 31.002 30.300 -0.200 0.000 1.084 55 R HN 0.495 nan 8.270 nan 0.000 0.487 56 N N 0.995 119.624 118.700 -0.119 0.000 2.473 56 N HA 0.012 4.749 4.740 -0.004 0.000 0.291 56 N C 0.276 175.738 175.510 -0.080 0.000 1.083 56 N CA -0.539 52.473 53.050 -0.063 0.000 0.951 56 N CB 1.669 40.127 38.487 -0.048 0.000 1.164 56 N HN 0.644 nan 8.380 nan 0.000 0.480 57 E N 1.389 121.561 120.200 -0.047 0.000 2.114 57 E HA -0.333 4.015 4.350 -0.004 0.000 0.199 57 E C 0.714 177.279 176.600 -0.058 0.000 1.008 57 E CA 1.957 58.329 56.400 -0.046 0.000 0.810 57 E CB -0.491 29.193 29.700 -0.027 0.000 0.739 57 E HN 0.795 nan 8.360 nan 0.000 0.456 58 D N -0.028 120.341 120.400 -0.051 0.000 2.417 58 D HA -0.030 4.607 4.640 -0.004 0.000 0.240 58 D C 1.293 177.548 176.300 -0.075 0.000 1.062 58 D CA 0.915 54.885 54.000 -0.050 0.000 0.959 58 D CB -0.339 40.441 40.800 -0.034 0.000 0.877 58 D HN 0.452 nan 8.370 nan 0.000 0.528 59 G N -0.342 108.390 108.800 -0.112 0.000 2.153 59 G HA2 -0.310 3.648 3.960 -0.004 0.000 0.252 59 G HA3 -0.310 3.648 3.960 -0.004 0.000 0.252 59 G C 0.309 175.053 174.900 -0.261 0.000 0.994 59 G CA 0.535 45.532 45.100 -0.171 0.000 0.698 59 G HN 0.931 nan 8.290 nan 0.000 0.521 60 S N -0.707 114.862 115.700 -0.219 0.000 2.608 60 S HA 0.849 5.316 4.470 -0.004 0.000 0.291 60 S C -0.066 174.366 174.600 -0.280 0.000 1.146 60 S CA -0.983 57.108 58.200 -0.182 0.000 1.043 60 S CB 1.809 64.992 63.200 -0.028 0.000 1.037 60 S HN 0.353 nan 8.310 nan 0.000 0.520 61 F N 1.022 121.029 119.950 0.095 0.000 2.380 61 F HA 0.643 5.168 4.527 -0.004 0.000 0.321 61 F C 0.644 176.470 175.800 0.043 0.000 1.103 61 F CA -0.595 57.463 58.000 0.096 0.000 1.067 61 F CB 1.307 40.389 39.000 0.137 0.000 1.265 61 F HN 0.779 nan 8.300 nan 0.000 0.517 62 K N 1.349 121.884 120.400 0.225 0.000 2.588 62 K HA 0.504 4.822 4.320 -0.004 0.000 0.250 62 K C -1.993 174.650 176.600 0.072 0.000 0.972 62 K CA -0.931 55.422 56.287 0.109 0.000 0.821 62 K CB 1.638 34.180 32.500 0.071 0.000 1.249 62 K HN 0.548 nan 8.250 nan 0.000 0.442 63 L N 3.825 125.052 121.223 0.008 0.000 2.418 63 L HA 0.253 4.591 4.340 -0.004 0.000 0.274 63 L C -1.162 175.626 176.870 -0.137 0.000 1.135 63 L CA 0.261 55.065 54.840 -0.060 0.000 0.870 63 L CB 0.976 42.998 42.059 -0.062 0.000 1.154 63 L HN 0.547 nan 8.230 nan 0.000 0.462 64 V N 5.119 124.844 119.914 -0.315 0.000 2.581 64 V HA 0.865 4.983 4.120 -0.004 0.000 0.303 64 V C 0.103 175.745 176.094 -0.753 0.000 1.041 64 V CA -0.325 61.677 62.300 -0.497 0.000 0.907 64 V CB 1.410 32.873 31.823 -0.600 0.000 0.994 64 V HN 0.979 nan 8.190 nan 0.000 0.442 65 A N 3.259 125.742 122.820 -0.562 0.000 2.356 65 A HA 0.959 5.277 4.320 -0.004 0.000 0.310 65 A C -0.361 176.835 177.584 -0.646 0.000 1.075 65 A CA -0.332 51.378 52.037 -0.546 0.000 0.746 65 A CB 1.626 20.480 19.000 -0.245 0.000 1.221 65 A HN 1.333 nan 8.150 nan 0.000 0.443 66 A N 1.035 123.443 122.820 -0.687 0.000 2.355 66 A HA 0.868 5.186 4.320 -0.004 0.000 0.324 66 A C -0.068 177.226 177.584 -0.483 0.000 1.117 66 A CA -0.157 51.584 52.037 -0.492 0.000 0.785 66 A CB 1.361 20.229 19.000 -0.221 0.000 1.254 66 A HN 1.520 nan 8.150 nan 0.000 0.453 67 T N -0.419 113.953 114.554 -0.303 0.000 2.812 67 T HA 0.398 4.746 4.350 -0.004 0.000 0.282 67 T C 0.861 175.553 174.700 -0.014 0.000 0.990 67 T CA 0.286 62.316 62.100 -0.118 0.000 0.960 67 T CB 1.106 70.024 68.868 0.083 0.000 0.948 67 T HN 1.354 nan 8.240 nan 0.000 0.438 68 S N 3.364 119.076 115.700 0.019 0.000 2.720 68 S HA 0.261 4.729 4.470 -0.004 0.000 0.222 68 S C 1.168 175.790 174.600 0.037 0.000 0.958 68 S CA 0.395 58.610 58.200 0.024 0.000 0.943 68 S CB -0.728 62.496 63.200 0.039 0.000 0.779 68 S HN 0.904 nan 8.310 nan 0.000 0.526 69 G N 0.495 109.337 108.800 0.070 0.000 3.286 69 G HA2 0.623 4.580 3.960 -0.004 0.000 0.173 69 G HA3 0.623 4.580 3.960 -0.004 0.000 0.173 69 G C 0.599 175.536 174.900 0.063 0.000 1.704 69 G CA 0.073 45.223 45.100 0.082 0.000 1.041 69 G HN 0.941 nan 8.290 nan 0.000 0.561 70 A N -1.653 121.215 122.820 0.080 0.000 2.726 70 A HA 0.261 4.578 4.320 -0.004 0.000 0.192 70 A C 0.814 178.439 177.584 0.068 0.000 1.412 70 A CA -0.232 51.840 52.037 0.058 0.000 1.073 70 A CB 0.310 19.332 19.000 0.037 0.000 1.331 70 A HN 0.340 nan 8.150 nan 0.000 0.537 71 R N 1.768 122.327 120.500 0.097 0.000 2.498 71 R HA 0.021 4.359 4.340 -0.004 0.000 0.334 71 R C 0.608 176.971 176.300 0.105 0.000 1.106 71 R CA 0.359 56.513 56.100 0.090 0.000 0.995 71 R CB -0.283 30.079 30.300 0.104 0.000 0.989 71 R HN 0.549 nan 8.270 nan 0.000 0.455 72 K N 1.355 121.795 120.400 0.067 0.000 2.585 72 K HA -0.099 4.218 4.320 -0.004 0.000 0.194 72 K C -0.460 176.178 176.600 0.064 0.000 1.037 72 K CA 0.736 57.058 56.287 0.059 0.000 0.964 72 K CB 0.213 32.736 32.500 0.038 0.000 0.787 72 K HN 0.719 nan 8.250 nan 0.000 0.488 73 S N -1.937 113.810 115.700 0.078 0.000 2.671 73 S HA 0.394 4.862 4.470 -0.004 0.000 0.270 73 S C -0.920 173.719 174.600 0.066 0.000 1.166 73 S CA -0.600 57.643 58.200 0.071 0.000 0.868 73 S CB 1.430 64.653 63.200 0.038 0.000 1.190 73 S HN 0.217 nan 8.310 nan 0.000 0.494 74 S N -0.945 114.777 115.700 0.038 0.000 2.703 74 S HA 0.662 5.129 4.470 -0.004 0.000 0.273 74 S C -0.050 174.540 174.600 -0.017 0.000 1.178 74 S CA 0.148 58.340 58.200 -0.012 0.000 0.838 74 S CB 0.850 64.042 63.200 -0.013 0.000 1.178 74 S HN 1.370 nan 8.310 nan 0.000 0.494 75 T N 0.791 115.319 114.554 -0.043 0.000 3.022 75 T HA 0.367 4.714 4.350 -0.004 0.000 0.250 75 T C 0.736 175.420 174.700 -0.027 0.000 1.060 75 T CA -0.018 62.062 62.100 -0.034 0.000 1.013 75 T CB -0.504 68.337 68.868 -0.045 0.000 0.982 75 T HN 0.390 nan 8.240 nan 0.000 0.508 76 L N 1.730 122.936 121.223 -0.027 0.000 2.473 76 L HA 0.502 4.839 4.340 -0.004 0.000 0.265 76 L C 1.219 178.087 176.870 -0.003 0.000 1.243 76 L CA -0.043 54.787 54.840 -0.016 0.000 0.822 76 L CB -0.037 42.018 42.059 -0.006 0.000 1.101 76 L HN 0.256 nan 8.230 nan 0.000 0.507 77 G N -1.142 107.655 108.800 -0.004 0.000 2.367 77 G HA2 0.447 4.405 3.960 -0.004 0.000 0.314 77 G HA3 0.447 4.405 3.960 -0.004 0.000 0.314 77 G C 0.732 175.633 174.900 0.002 0.000 1.130 77 G CA -0.100 45.000 45.100 -0.001 0.000 0.864 77 G HN 1.038 nan 8.290 nan 0.000 0.486 78 G N -0.381 108.421 108.800 0.003 0.000 2.225 78 G HA2 -0.227 3.731 3.960 -0.004 0.000 0.272 78 G HA3 -0.227 3.731 3.960 -0.004 0.000 0.272 78 G C 0.288 175.188 174.900 0.000 0.000 0.996 78 G CA 0.663 45.764 45.100 0.003 0.000 0.710 78 G HN 1.238 nan 8.290 nan 0.000 0.522 79 V N 0.777 120.697 119.914 0.009 0.000 2.311 79 V HA 0.391 4.509 4.120 -0.004 0.000 0.275 79 V C 0.485 176.587 176.094 0.014 0.000 1.022 79 V CA -0.481 61.826 62.300 0.011 0.000 0.830 79 V CB 1.513 33.365 31.823 0.048 0.000 1.012 79 V HN 0.492 nan 8.190 nan 0.000 0.452 80 E N 4.902 125.090 120.200 -0.020 0.000 2.290 80 E HA 0.351 4.698 4.350 -0.004 0.000 0.277 80 E C -0.824 175.754 176.600 -0.037 0.000 1.035 80 E CA -0.408 55.981 56.400 -0.018 0.000 0.873 80 E CB 1.244 30.928 29.700 -0.027 0.000 1.029 80 E HN 0.476 nan 8.360 nan 0.000 0.419 81 V N 4.979 124.901 119.914 0.013 0.000 2.509 81 V HA 0.392 4.509 4.120 -0.004 0.000 0.284 81 V C 0.078 176.157 176.094 -0.024 0.000 1.047 81 V CA -0.451 61.857 62.300 0.013 0.000 0.952 81 V CB 1.206 33.113 31.823 0.140 0.000 0.988 81 V HN 0.716 nan 8.190 nan 0.000 0.469 82 R N 3.711 124.161 120.500 -0.083 0.000 2.575 82 R HA 0.291 4.629 4.340 -0.004 0.000 0.292 82 R C -0.434 175.850 176.300 -0.027 0.000 1.246 82 R CA -0.299 55.782 56.100 -0.031 0.000 0.973 82 R CB 0.621 30.918 30.300 -0.005 0.000 1.187 82 R HN 0.853 nan 8.270 nan 0.000 0.478 83 N N 5.060 123.765 118.700 0.007 0.000 2.400 83 N HA 0.033 4.770 4.740 -0.004 0.000 0.278 83 N C 0.771 176.296 175.510 0.025 0.000 1.247 83 N CA -0.193 52.865 53.050 0.014 0.000 0.970 83 N CB 0.889 39.393 38.487 0.028 0.000 1.312 83 N HN 0.388 nan 8.380 nan 0.000 0.488 84 V N 1.346 121.276 119.914 0.027 0.000 3.653 84 V HA 0.269 4.386 4.120 -0.004 0.000 0.282 84 V C 1.594 177.698 176.094 0.017 0.000 0.993 84 V CA -0.314 62.015 62.300 0.049 0.000 0.986 84 V CB 1.142 33.017 31.823 0.086 0.000 1.249 84 V HN 0.660 nan 8.190 nan 0.000 0.423 85 R N -1.054 119.455 120.500 0.016 0.000 2.064 85 R HA 0.264 4.601 4.340 -0.004 0.000 0.210 85 R C 0.399 176.618 176.300 -0.136 0.000 1.221 85 R CA -0.135 55.915 56.100 -0.084 0.000 1.055 85 R CB -0.420 29.798 30.300 -0.136 0.000 0.946 85 R HN 0.700 nan 8.270 nan 0.000 0.459 86 Y N 1.154 121.451 120.300 -0.005 0.000 2.298 86 Y HA 0.219 4.767 4.550 -0.003 0.000 0.329 86 Y C 0.328 176.223 175.900 -0.008 0.000 1.293 86 Y CA 0.136 58.232 58.100 -0.007 0.000 1.388 86 Y CB 1.282 39.732 38.460 -0.016 0.000 1.309 86 Y HN 0.250 nan 8.280 nan 0.000 0.544 87 S N 1.034 116.842 115.700 0.181 0.000 2.503 87 S HA 0.250 4.718 4.470 -0.004 0.000 0.301 87 S C 0.426 175.074 174.600 0.081 0.000 1.087 87 S CA -0.827 57.429 58.200 0.094 0.000 1.042 87 S CB 1.381 64.634 63.200 0.088 0.000 1.043 87 S HN 0.652 nan 8.310 nan 0.000 0.489 88 L N 2.487 123.723 121.223 0.022 0.000 2.123 88 L HA -0.177 4.161 4.340 -0.004 0.000 0.217 88 L C 2.324 179.230 176.870 0.060 0.000 1.081 88 L CA 2.017 56.869 54.840 0.020 0.000 0.772 88 L CB -0.935 41.121 42.059 -0.005 0.000 0.890 88 L HN 0.965 nan 8.230 nan 0.000 0.437 89 K N -1.013 119.436 120.400 0.082 0.000 1.968 89 K HA -0.231 4.087 4.320 -0.004 0.000 0.222 89 K C 1.940 178.585 176.600 0.075 0.000 1.043 89 K CA 1.985 58.321 56.287 0.083 0.000 0.991 89 K CB -0.270 32.283 32.500 0.088 0.000 0.744 89 K HN 0.427 nan 8.250 nan 0.000 0.445 90 Q N 0.668 120.526 119.800 0.095 0.000 2.165 90 Q HA -0.275 4.063 4.340 -0.004 0.000 0.215 90 Q C 2.218 178.252 176.000 0.057 0.000 1.010 90 Q CA 2.295 58.164 55.803 0.109 0.000 0.896 90 Q CB -0.630 28.237 28.738 0.215 0.000 0.956 90 Q HN 0.372 nan 8.270 nan 0.000 0.413 91 L N 0.377 121.624 121.223 0.041 0.000 1.990 91 L HA -0.266 4.071 4.340 -0.004 0.000 0.213 91 L C 2.779 179.638 176.870 -0.018 0.000 1.072 91 L CA 1.369 56.187 54.840 -0.037 0.000 0.755 91 L CB -0.736 41.305 42.059 -0.030 0.000 0.889 91 L HN 0.363 nan 8.230 nan 0.000 0.432 92 Q N -0.371 119.440 119.800 0.019 0.000 2.112 92 Q HA -0.246 4.091 4.340 -0.004 0.000 0.206 92 Q C 2.424 178.441 176.000 0.028 0.000 0.987 92 Q CA 2.066 57.888 55.803 0.032 0.000 0.858 92 Q CB -0.490 28.276 28.738 0.046 0.000 0.905 92 Q HN 0.432 nan 8.270 nan 0.000 0.420 93 S N 0.045 115.759 115.700 0.025 0.000 2.377 93 S HA -0.278 4.189 4.470 -0.004 0.000 0.224 93 S C 1.949 176.552 174.600 0.005 0.000 1.042 93 S CA 1.990 60.202 58.200 0.021 0.000 1.086 93 S CB -0.356 62.858 63.200 0.023 0.000 0.995 93 S HN 0.510 nan 8.310 nan 0.000 0.428 94 A N 1.049 123.853 122.820 -0.028 0.000 1.903 94 A HA -0.241 4.077 4.320 -0.004 0.000 0.219 94 A C 2.266 179.835 177.584 -0.025 0.000 1.191 94 A CA 2.385 54.385 52.037 -0.063 0.000 0.638 94 A CB -0.876 18.047 19.000 -0.128 0.000 0.823 94 A HN 0.685 nan 8.150 nan 0.000 0.451 95 M N -0.803 118.806 119.600 0.015 0.000 2.358 95 M HA -0.151 4.327 4.480 -0.004 0.000 0.264 95 M C 1.809 178.182 176.300 0.120 0.000 1.064 95 M CA 2.022 57.380 55.300 0.097 0.000 1.093 95 M CB -0.154 32.503 32.600 0.094 0.000 1.401 95 M HN 0.627 nan 8.290 nan 0.000 0.440 96 E N -0.391 119.852 120.200 0.072 0.000 2.015 96 E HA -0.239 4.109 4.350 -0.004 0.000 0.191 96 E C 1.936 178.587 176.600 0.086 0.000 0.991 96 E CA 1.832 58.278 56.400 0.076 0.000 0.802 96 E CB -0.076 29.654 29.700 0.049 0.000 0.759 96 E HN 0.622 nan 8.360 nan 0.000 0.447 97 Q N 0.064 119.888 119.800 0.039 0.000 2.062 97 Q HA -0.235 4.103 4.340 -0.004 0.000 0.209 97 Q C 2.314 178.318 176.000 0.007 0.000 0.996 97 Q CA 1.261 57.068 55.803 0.008 0.000 0.859 97 Q CB -0.471 28.238 28.738 -0.049 0.000 0.920 97 Q HN 0.263 nan 8.270 nan 0.000 0.415 98 L N 1.198 122.410 121.223 -0.017 0.000 2.447 98 L HA -0.176 4.161 4.340 -0.004 0.000 0.225 98 L C 1.364 178.463 176.870 0.380 0.000 1.148 98 L CA 1.548 56.323 54.840 -0.109 0.000 0.808 98 L CB -0.210 41.800 42.059 -0.082 0.000 0.928 98 L HN 0.182 nan 8.230 nan 0.000 0.448 99 D N -2.184 118.456 120.400 0.399 0.000 2.514 99 D HA 0.159 4.796 4.640 -0.004 0.000 0.249 99 D C 2.143 178.601 176.300 0.264 0.000 1.036 99 D CA 0.900 55.173 54.000 0.456 0.000 0.911 99 D CB 0.176 41.164 40.800 0.313 0.000 1.145 99 D HN 0.193 nan 8.370 nan 0.000 0.495 100 A N 1.049 123.968 122.820 0.164 0.000 1.869 100 A HA -0.127 4.190 4.320 -0.004 0.000 0.218 100 A C 2.171 179.824 177.584 0.114 0.000 1.203 100 A CA 2.374 54.476 52.037 0.109 0.000 0.638 100 A CB -1.190 17.851 19.000 0.067 0.000 0.831 100 A HN 0.284 nan 8.150 nan 0.000 0.450 101 G N -1.368 107.498 108.800 0.109 0.000 2.920 101 G HA2 0.412 4.369 3.960 -0.004 0.000 0.208 101 G HA3 0.412 4.369 3.960 -0.004 0.000 0.208 101 G C 0.566 175.574 174.900 0.181 0.000 1.159 101 G CA 0.848 46.015 45.100 0.111 0.000 0.784 101 G HN 0.850 nan 8.290 nan 0.000 0.535 116 V N 3.151 123.042 119.914 -0.039 0.000 2.359 116 V HA -0.027 4.090 4.120 -0.004 0.000 0.228 116 V C 1.455 177.661 176.094 0.188 0.000 1.331 116 V CA 0.780 63.096 62.300 0.027 0.000 1.419 116 V CB -0.473 31.194 31.823 -0.261 0.000 1.427 116 V HN 0.524 nan 8.190 nan 0.000 0.488 117 Q N 2.741 122.637 119.800 0.160 0.000 2.228 117 Q HA -0.015 4.323 4.340 -0.004 0.000 0.160 117 Q C 0.612 176.751 176.000 0.231 0.000 0.788 117 Q CA 0.670 56.569 55.803 0.161 0.000 1.076 117 Q CB -0.378 28.429 28.738 0.115 0.000 1.165 117 Q HN 1.115 nan 8.270 nan 0.000 0.464 118 S N -2.033 113.900 115.700 0.387 0.000 2.813 118 S HA -0.111 4.357 4.470 -0.004 0.000 0.857 118 S C -0.592 174.373 174.600 0.609 0.000 0.865 118 S CA 0.062 58.479 58.200 0.362 0.000 1.493 118 S CB -1.537 61.746 63.200 0.138 0.000 1.073 118 S HN 0.522 nan 8.310 nan 0.000 0.228 119 W N 3.343 124.787 121.300 0.239 0.000 2.630 119 W HA 0.929 5.586 4.660 -0.004 0.000 0.365 119 W C -0.179 176.488 176.519 0.247 0.000 1.270 119 W CA -0.780 56.648 57.345 0.139 0.000 1.291 119 W CB 0.282 29.795 29.460 0.089 0.000 1.440 119 W HN 1.517 nan 8.180 nan 0.000 0.652 120 Y N -3.183 117.247 120.300 0.217 0.000 2.860 120 Y HA 0.325 4.873 4.550 -0.004 0.000 0.398 120 Y C -1.133 174.795 175.900 0.048 0.000 1.144 120 Y CA -2.172 55.960 58.100 0.054 0.000 1.499 120 Y CB -0.820 37.629 38.460 -0.018 0.000 1.512 120 Y HN 0.545 nan 8.280 nan 0.000 0.549 121 V N 2.432 122.422 119.914 0.126 0.000 2.999 121 V HA 0.295 4.413 4.120 -0.004 0.000 0.307 121 V C -0.040 176.138 176.094 0.140 0.000 1.084 121 V CA 0.854 63.186 62.300 0.053 0.000 1.155 121 V CB 1.078 32.943 31.823 0.070 0.000 0.975 121 V HN 0.825 nan 8.190 nan 0.000 0.490 122 D N 4.144 124.553 120.400 0.015 0.000 2.419 122 D HA 0.184 4.822 4.640 -0.004 0.000 0.219 122 D C -2.358 173.891 176.300 -0.085 0.000 1.349 122 D CA -0.977 53.036 54.000 0.023 0.000 0.964 122 D CB 2.598 43.426 40.800 0.046 0.000 1.463 122 D HN 0.298 nan 8.370 nan 0.000 0.573 123 P HA 0.030 nan 4.420 nan 0.000 0.233 123 P C 1.243 178.174 177.300 -0.614 0.000 1.167 123 P CA 0.245 63.275 63.100 -0.116 0.000 0.770 123 P CB 0.574 32.368 31.700 0.158 0.000 0.837 124 R N 0.758 120.736 120.500 -0.871 0.000 2.115 124 R HA -0.005 4.333 4.340 -0.004 0.000 0.230 124 R C 1.686 177.592 176.300 -0.656 0.000 1.111 124 R CA 1.723 57.017 56.100 -1.343 0.000 0.976 124 R CB -0.290 29.470 30.300 -0.901 0.000 0.870 124 R HN 0.241 nan 8.270 nan 0.000 0.445 125 S N -0.380 115.095 115.700 -0.375 0.000 2.562 125 S HA 0.090 4.558 4.470 -0.004 0.000 0.246 125 S C 0.066 174.580 174.600 -0.143 0.000 1.056 125 S CA -0.610 57.467 58.200 -0.205 0.000 1.042 125 S CB -0.232 62.872 63.200 -0.160 0.000 0.822 125 S HN 0.322 nan 8.310 nan 0.000 0.465 126 N N 1.489 120.107 118.700 -0.137 0.000 2.712 126 N HA -0.278 4.460 4.740 -0.004 0.000 0.261 126 N C 0.040 175.521 175.510 -0.048 0.000 0.950 126 N CA 0.736 53.761 53.050 -0.042 0.000 0.821 126 N CB -0.951 37.562 38.487 0.043 0.000 0.919 126 N HN 0.887 nan 8.380 nan 0.000 0.551 127 A N -1.130 121.625 122.820 -0.108 0.000 2.483 127 A HA 0.436 4.754 4.320 -0.004 0.000 0.294 127 A C -0.795 176.685 177.584 -0.173 0.000 1.077 127 A CA -0.574 51.365 52.037 -0.162 0.000 0.633 127 A CB 0.894 19.779 19.000 -0.192 0.000 1.318 127 A HN 0.019 nan 8.150 nan 0.000 0.455 128 V N 1.011 120.806 119.914 -0.200 0.000 2.427 128 V HA 0.353 4.471 4.120 -0.004 0.000 0.268 128 V C 0.093 176.022 176.094 -0.275 0.000 1.046 128 V CA -0.341 61.834 62.300 -0.208 0.000 0.970 128 V CB 0.935 32.666 31.823 -0.154 0.000 1.001 128 V HN 0.596 nan 8.190 nan 0.000 0.476 129 V N 6.816 126.458 119.914 -0.454 0.000 2.408 129 V HA 0.208 4.326 4.120 -0.004 0.000 0.267 129 V C 0.217 176.064 176.094 -0.412 0.000 1.047 129 V CA -0.142 61.882 62.300 -0.461 0.000 0.937 129 V CB 1.628 33.136 31.823 -0.525 0.000 0.999 129 V HN 0.654 nan 8.190 nan 0.000 0.472 130 V N 6.074 125.888 119.914 -0.166 0.000 2.465 130 V HA 0.393 4.511 4.120 -0.004 0.000 0.279 130 V C 0.102 176.236 176.094 0.067 0.000 1.045 130 V CA -0.634 61.669 62.300 0.005 0.000 0.938 130 V CB 1.592 33.378 31.823 -0.061 0.000 0.986 130 V HN 0.801 nan 8.190 nan 0.000 0.467 131 K N 3.760 124.280 120.400 0.200 0.000 2.323 131 K HA 0.718 5.036 4.320 -0.004 0.000 0.259 131 K C -0.906 175.792 176.600 0.163 0.000 0.947 131 K CA -0.464 55.928 56.287 0.175 0.000 0.819 131 K CB 1.752 34.391 32.500 0.231 0.000 1.109 131 K HN 0.631 nan 8.250 nan 0.000 0.429 132 V N -0.235 119.740 119.914 0.103 0.000 3.040 132 V HA 0.616 4.734 4.120 -0.004 0.000 0.312 132 V C -1.290 174.837 176.094 0.054 0.000 1.115 132 V CA -1.131 61.215 62.300 0.077 0.000 0.998 132 V CB 1.893 33.750 31.823 0.057 0.000 1.042 132 V HN 0.785 nan 8.190 nan 0.000 0.433 133 D N 2.202 122.626 120.400 0.041 0.000 2.351 133 D HA 0.220 4.858 4.640 -0.004 0.000 0.251 133 D C 0.035 176.348 176.300 0.021 0.000 1.137 133 D CA -0.102 53.916 54.000 0.030 0.000 0.879 133 D CB 0.388 41.202 40.800 0.023 0.000 1.181 133 D HN 0.881 nan 8.370 nan 0.000 0.448 134 D N 1.453 121.864 120.400 0.018 0.000 2.772 134 D HA 0.102 4.740 4.640 -0.004 0.000 0.227 134 D C 1.111 177.417 176.300 0.010 0.000 1.114 134 D CA 0.721 54.729 54.000 0.013 0.000 0.832 134 D CB 0.151 40.958 40.800 0.011 0.000 1.154 134 D HN 0.800 nan 8.370 nan 0.000 0.514 135 G N 1.422 110.227 108.800 0.008 0.000 2.144 135 G HA2 -0.095 3.863 3.960 -0.004 0.000 0.218 135 G HA3 -0.095 3.863 3.960 -0.004 0.000 0.218 135 G C 0.627 175.530 174.900 0.005 0.000 0.988 135 G CA 0.393 45.495 45.100 0.005 0.000 0.659 135 G HN 1.123 nan 8.290 nan 0.000 0.522 136 A N -0.967 121.858 122.820 0.009 0.000 2.211 136 A HA 0.523 4.841 4.320 -0.004 0.000 0.208 136 A C 2.071 179.662 177.584 0.011 0.000 1.250 136 A CA 1.847 53.889 52.037 0.009 0.000 0.935 136 A CB -0.208 18.801 19.000 0.015 0.000 0.982 136 A HN 0.666 nan 8.150 nan 0.000 0.490 137 T N 0.901 115.461 114.554 0.010 0.000 2.795 137 T HA -0.217 4.131 4.350 -0.004 0.000 0.266 137 T C 1.420 176.121 174.700 0.003 0.000 1.056 137 T CA 1.891 63.994 62.100 0.006 0.000 1.141 137 T CB -0.418 68.450 68.868 -0.001 0.000 0.840 137 T HN 0.476 nan 8.240 nan 0.000 0.493 138 D N 0.301 120.702 120.400 0.002 0.000 2.149 138 D HA 0.001 4.639 4.640 -0.004 0.000 0.201 138 D C 2.379 178.683 176.300 0.005 0.000 0.972 138 D CA 1.000 54.999 54.000 -0.000 0.000 0.835 138 D CB -0.045 40.754 40.800 -0.002 0.000 0.966 138 D HN 0.437 nan 8.370 nan 0.000 0.476 139 A N 1.058 123.883 122.820 0.009 0.000 1.865 139 A HA -0.118 4.199 4.320 -0.004 0.000 0.217 139 A C 2.323 179.942 177.584 0.058 0.000 1.191 139 A CA 2.342 54.387 52.037 0.013 0.000 0.623 139 A CB -1.168 17.829 19.000 -0.003 0.000 0.826 139 A HN 0.315 nan 8.150 nan 0.000 0.444 140 G N -0.555 108.286 108.800 0.068 0.000 2.484 140 G HA2 -0.110 3.848 3.960 -0.004 0.000 0.215 140 G HA3 -0.110 3.848 3.960 -0.004 0.000 0.215 140 G C 1.511 176.415 174.900 0.008 0.000 1.219 140 G CA 1.471 46.624 45.100 0.089 0.000 0.791 140 G HN 0.389 nan 8.290 nan 0.000 0.550 141 V N 1.571 121.475 119.914 -0.016 0.000 2.311 141 V HA -0.308 3.810 4.120 -0.004 0.000 0.259 141 V C 2.535 178.608 176.094 -0.035 0.000 1.086 141 V CA 2.477 64.755 62.300 -0.037 0.000 1.078 141 V CB -0.472 31.336 31.823 -0.025 0.000 0.668 141 V HN 0.348 nan 8.190 nan 0.000 0.452 142 D N -1.012 119.388 120.400 -0.001 0.000 2.087 142 D HA -0.119 4.518 4.640 -0.004 0.000 0.201 142 D C 1.918 178.242 176.300 0.041 0.000 0.980 142 D CA 1.310 55.318 54.000 0.013 0.000 0.849 142 D CB -0.441 40.373 40.800 0.022 0.000 1.001 142 D HN 0.375 nan 8.370 nan 0.000 0.452 143 F N 2.569 122.441 119.950 -0.130 0.000 2.039 143 F HA -0.305 4.220 4.527 -0.004 0.000 0.296 143 F C 2.290 177.967 175.800 -0.206 0.000 1.119 143 F CA 1.162 59.049 58.000 -0.189 0.000 1.211 143 F CB -1.031 37.814 39.000 -0.258 0.000 0.956 143 F HN -0.191 nan 8.300 nan 0.000 0.496 144 V N 0.700 120.309 119.914 -0.509 0.000 2.324 144 V HA -0.333 3.785 4.120 -0.004 0.000 0.250 144 V C 2.800 178.713 176.094 -0.302 0.000 1.060 144 V CA 2.113 64.061 62.300 -0.588 0.000 1.042 144 V CB -1.624 29.943 31.823 -0.427 0.000 0.650 144 V HN 0.601 nan 8.190 nan 0.000 0.450 145 A N 0.015 122.732 122.820 -0.171 0.000 1.972 145 A HA -0.155 4.163 4.320 -0.004 0.000 0.219 145 A C 2.158 179.696 177.584 -0.076 0.000 1.169 145 A CA 2.078 54.053 52.037 -0.103 0.000 0.635 145 A CB -0.447 18.515 19.000 -0.063 0.000 0.810 145 A HN 0.684 nan 8.150 nan 0.000 0.446 146 L N -1.401 119.788 121.223 -0.056 0.000 2.162 146 L HA 0.059 4.397 4.340 -0.004 0.000 0.205 146 L C 2.247 179.092 176.870 -0.041 0.000 1.086 146 L CA 2.064 56.892 54.840 -0.020 0.000 0.778 146 L CB -0.739 41.338 42.059 0.031 0.000 0.928 146 L HN 0.258 nan 8.230 nan 0.000 0.446 147 S N 0.550 116.188 115.700 -0.103 0.000 2.488 147 S HA -0.051 4.416 4.470 -0.004 0.000 0.246 147 S C 1.810 176.340 174.600 -0.118 0.000 0.992 147 S CA 1.027 59.137 58.200 -0.151 0.000 0.963 147 S CB -1.340 61.611 63.200 -0.416 0.000 0.754 147 S HN 1.138 nan 8.310 nan 0.000 0.519 148 G N 0.253 108.991 108.800 -0.103 0.000 2.168 148 G HA2 -0.161 3.797 3.960 -0.004 0.000 0.263 148 G HA3 -0.161 3.797 3.960 -0.004 0.000 0.263 148 G C 0.186 175.029 174.900 -0.095 0.000 0.977 148 G CA 0.223 45.277 45.100 -0.077 0.000 0.659 148 G HN 1.541 nan 8.290 nan 0.000 0.533 149 A N 0.614 123.345 122.820 -0.149 0.000 2.395 149 A HA 0.512 4.830 4.320 -0.004 0.000 0.286 149 A C 0.541 178.040 177.584 -0.142 0.000 1.193 149 A CA 0.548 52.488 52.037 -0.160 0.000 0.852 149 A CB 0.246 19.103 19.000 -0.239 0.000 1.118 149 A HN 0.809 nan 8.150 nan 0.000 0.524 150 D N 3.324 123.659 120.400 -0.107 0.000 2.479 150 D HA -0.062 4.576 4.640 -0.004 0.000 0.257 150 D C 1.484 177.710 176.300 -0.123 0.000 1.230 150 D CA 1.127 55.078 54.000 -0.082 0.000 0.912 150 D CB 0.553 41.332 40.800 -0.034 0.000 1.130 150 D HN 0.536 nan 8.370 nan 0.000 0.515 151 S N 3.647 119.284 115.700 -0.104 0.000 2.407 151 S HA -0.312 4.156 4.470 -0.004 0.000 0.235 151 S C 2.038 176.571 174.600 -0.111 0.000 1.036 151 S CA 1.411 59.543 58.200 -0.114 0.000 1.013 151 S CB -0.500 62.652 63.200 -0.080 0.000 0.820 151 S HN 0.613 nan 8.310 nan 0.000 0.476 152 A N 0.889 123.673 122.820 -0.060 0.000 2.084 152 A HA -0.112 4.206 4.320 -0.004 0.000 0.221 152 A C 2.000 179.475 177.584 -0.182 0.000 1.161 152 A CA 1.541 53.578 52.037 -0.000 0.000 0.653 152 A CB -0.533 18.591 19.000 0.206 0.000 0.802 152 A HN 0.887 nan 8.150 nan 0.000 0.457 153 Q N -0.345 119.209 119.800 -0.410 0.000 2.188 153 Q HA 0.334 4.672 4.340 -0.004 0.000 0.212 153 Q C 0.003 175.791 176.000 -0.352 0.000 0.846 153 Q CA 0.078 55.505 55.803 -0.627 0.000 0.989 153 Q CB 0.281 28.470 28.738 -0.915 0.000 1.114 153 Q HN 0.539 nan 8.270 nan 0.000 0.488 154 V N -1.354 118.410 119.914 -0.249 0.000 2.850 154 V HA 0.654 4.771 4.120 -0.004 0.000 0.315 154 V C -0.503 175.491 176.094 -0.168 0.000 1.064 154 V CA -1.078 61.094 62.300 -0.213 0.000 0.979 154 V CB 2.080 33.776 31.823 -0.211 0.000 1.039 154 V HN 0.303 nan 8.190 nan 0.000 0.452 155 R N 3.311 123.714 120.500 -0.162 0.000 3.179 155 R HA 0.375 4.712 4.340 -0.004 0.000 0.231 155 R C -1.624 174.612 176.300 -0.106 0.000 1.796 155 R CA -0.587 55.438 56.100 -0.125 0.000 1.233 155 R CB 0.579 30.804 30.300 -0.125 0.000 1.545 155 R HN 0.838 nan 8.270 nan 0.000 0.552 156 I N 3.384 123.903 120.570 -0.085 0.000 2.821 156 I HA -0.074 4.094 4.170 -0.004 0.000 0.294 156 I C 0.720 176.818 176.117 -0.031 0.000 1.210 156 I CA 1.263 62.532 61.300 -0.052 0.000 1.430 156 I CB 0.373 38.349 38.000 -0.040 0.000 1.356 156 I HN 0.374 nan 8.210 nan 0.000 0.563 157 E N 4.548 124.743 120.200 -0.008 0.000 2.299 157 E HA 0.805 5.153 4.350 -0.004 0.000 0.260 157 E C -0.792 175.824 176.600 0.026 0.000 0.944 157 E CA -0.828 55.577 56.400 0.008 0.000 0.815 157 E CB 2.136 31.849 29.700 0.022 0.000 1.252 157 E HN 0.588 nan 8.360 nan 0.000 0.418 158 S N 0.000 115.716 115.700 0.026 0.000 2.498 158 S HA 0.000 4.468 4.470 -0.004 0.000 0.327 158 S CA 0.000 58.217 58.200 0.028 0.000 1.107 158 S CB 0.000 63.212 63.200 0.020 0.000 0.593 158 S HN 0.000 nan 8.310 nan 0.000 0.517