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 2w31_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLTMQEIKAH YRFTDEDAEL LGSLFPLAET NKERLADQFY DYLLGIPETA DATA SEQUENCE EFLKEDLVLQ KLKQTHQDWF VSLFAGSYDN RYIHNLQKIG HAHVRVGLNA DATA SEQUENCE HYVNVAMNVV RQFTLSIIQD NFPDPEERRQ RREAVEKILD INLDIMSASY DATA SEQUENCE RE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.323 176.300 0.038 0.000 1.140 1 M CA 0.000 55.322 55.300 0.037 0.000 0.988 1 M CB 0.000 32.620 32.600 0.033 0.000 1.302 2 L N 2.044 123.293 121.223 0.044 0.000 2.472 2 L HA 0.515 4.854 4.340 -0.001 0.000 0.260 2 L C 0.614 177.496 176.870 0.021 0.000 1.209 2 L CA -0.217 54.642 54.840 0.032 0.000 0.817 2 L CB 0.847 42.925 42.059 0.032 0.000 1.106 2 L HN 0.906 nan 8.230 nan 0.000 0.479 3 T N -1.636 112.921 114.554 0.005 0.000 2.868 3 T HA 0.095 4.444 4.350 -0.001 0.000 0.292 3 T C 0.892 175.588 174.700 -0.006 0.000 1.028 3 T CA -0.736 61.367 62.100 0.005 0.000 1.059 3 T CB 0.972 69.840 68.868 0.000 0.000 0.991 3 T HN 0.546 nan 8.240 nan 0.000 0.531 4 M N 0.596 120.202 119.600 0.010 0.000 2.149 4 M HA -0.099 4.380 4.480 -0.001 0.000 0.261 4 M C 2.378 178.659 176.300 -0.031 0.000 1.064 4 M CA 1.654 56.953 55.300 -0.002 0.000 1.102 4 M CB -1.526 31.090 32.600 0.027 0.000 1.369 4 M HN 0.928 nan 8.290 nan 0.000 0.408 5 Q N -0.383 119.405 119.800 -0.020 0.000 2.061 5 Q HA -0.228 4.111 4.340 -0.001 0.000 0.204 5 Q C 1.896 177.858 176.000 -0.064 0.000 0.984 5 Q CA 2.221 58.011 55.803 -0.021 0.000 0.846 5 Q CB -0.094 28.640 28.738 -0.006 0.000 0.902 5 Q HN 0.666 nan 8.270 nan 0.000 0.421 6 E N -0.030 120.105 120.200 -0.108 0.000 2.072 6 E HA -0.177 4.172 4.350 -0.001 0.000 0.191 6 E C 2.005 178.329 176.600 -0.460 0.000 0.985 6 E CA 1.205 57.447 56.400 -0.263 0.000 0.801 6 E CB -0.082 29.490 29.700 -0.214 0.000 0.750 6 E HN 0.421 nan 8.360 nan 0.000 0.452 7 I N 1.236 121.673 120.570 -0.223 0.000 2.226 7 I HA -0.293 3.876 4.170 -0.001 0.000 0.245 7 I C 2.262 178.415 176.117 0.061 0.000 1.100 7 I CA 1.247 62.511 61.300 -0.061 0.000 1.374 7 I CB -0.174 37.849 38.000 0.037 0.000 1.057 7 I HN 0.009 nan 8.210 nan 0.000 0.413 8 K N 0.824 121.220 120.400 -0.007 0.000 2.057 8 K HA -0.141 4.178 4.320 -0.001 0.000 0.207 8 K C 2.291 178.979 176.600 0.145 0.000 1.049 8 K CA 1.501 57.836 56.287 0.080 0.000 0.931 8 K CB -0.287 32.253 32.500 0.066 0.000 0.714 8 K HN 0.319 nan 8.250 nan 0.000 0.440 9 A N 1.064 123.907 122.820 0.037 0.000 1.902 9 A HA -0.198 4.121 4.320 -0.001 0.000 0.217 9 A C 1.736 179.412 177.584 0.153 0.000 1.181 9 A CA 1.455 53.534 52.037 0.070 0.000 0.623 9 A CB -0.862 18.153 19.000 0.025 0.000 0.818 9 A HN 0.398 nan 8.150 nan 0.000 0.443 10 H N -3.182 115.918 119.070 0.050 0.000 2.389 10 H HA -0.120 4.435 4.556 -0.002 0.000 0.299 10 H C 1.276 176.531 175.328 -0.123 0.000 1.081 10 H CA 1.470 57.481 56.048 -0.061 0.000 1.345 10 H CB -0.099 29.584 29.762 -0.131 0.000 1.393 10 H HN 0.627 nan 8.280 nan 0.000 0.520 11 Y N 0.175 120.575 120.300 0.167 0.000 2.490 11 Y HA 0.105 4.654 4.550 -0.002 0.000 0.281 11 Y C 0.478 176.456 175.900 0.129 0.000 1.174 11 Y CA -0.083 58.097 58.100 0.132 0.000 1.295 11 Y CB 0.190 38.726 38.460 0.127 0.000 1.062 11 Y HN -0.020 nan 8.280 nan 0.000 0.522 12 R N -0.495 120.143 120.500 0.229 0.000 3.416 12 R HA -0.264 4.076 4.340 -0.001 0.000 0.263 12 R C -0.608 175.797 176.300 0.175 0.000 1.053 12 R CA 0.459 56.655 56.100 0.159 0.000 0.705 12 R CB -2.414 27.942 30.300 0.094 0.000 1.124 12 R HN 0.328 nan 8.270 nan 0.000 0.444 13 F N 1.298 121.289 119.950 0.069 0.000 2.421 13 F HA 0.228 4.754 4.527 -0.001 0.000 0.358 13 F C 1.100 176.900 175.800 -0.001 0.000 1.115 13 F CA 0.242 58.249 58.000 0.012 0.000 1.160 13 F CB 0.774 39.761 39.000 -0.022 0.000 1.123 13 F HN 0.117 nan 8.300 nan 0.000 0.508 14 T N 1.008 115.463 114.554 -0.166 0.000 2.938 14 T HA 0.264 4.613 4.350 -0.001 0.000 0.285 14 T C 0.758 175.398 174.700 -0.100 0.000 1.028 14 T CA -0.772 61.296 62.100 -0.054 0.000 1.005 14 T CB 1.342 70.163 68.868 -0.077 0.000 1.157 14 T HN 0.476 nan 8.240 nan 0.000 0.550 15 D N 0.226 120.624 120.400 -0.003 0.000 2.182 15 D HA -0.088 4.551 4.640 -0.001 0.000 0.201 15 D C 1.844 178.106 176.300 -0.063 0.000 0.986 15 D CA 1.281 55.285 54.000 0.008 0.000 0.847 15 D CB -0.020 40.793 40.800 0.021 0.000 0.942 15 D HN 0.728 nan 8.370 nan 0.000 0.467 16 E N 0.407 120.543 120.200 -0.106 0.000 2.077 16 E HA -0.141 4.208 4.350 -0.001 0.000 0.193 16 E C 1.629 178.106 176.600 -0.205 0.000 0.989 16 E CA 0.789 57.115 56.400 -0.123 0.000 0.800 16 E CB 0.074 29.709 29.700 -0.108 0.000 0.746 16 E HN 0.325 nan 8.360 nan 0.000 0.452 17 D N 0.560 120.725 120.400 -0.391 0.000 2.117 17 D HA -0.162 4.478 4.640 -0.001 0.000 0.197 17 D C 1.962 177.993 176.300 -0.449 0.000 0.987 17 D CA 1.244 54.886 54.000 -0.598 0.000 0.829 17 D CB -0.098 39.927 40.800 -1.293 0.000 0.961 17 D HN 0.143 nan 8.370 nan 0.000 0.460 18 A N 1.308 123.941 122.820 -0.313 0.000 1.902 18 A HA -0.219 4.100 4.320 -0.001 0.000 0.217 18 A C 2.083 179.741 177.584 0.123 0.000 1.181 18 A CA 1.472 53.614 52.037 0.175 0.000 0.623 18 A CB -0.505 18.716 19.000 0.369 0.000 0.818 18 A HN 0.206 nan 8.150 nan 0.000 0.443 19 E N -0.295 119.918 120.200 0.021 0.000 2.072 19 E HA -0.121 4.228 4.350 -0.001 0.000 0.191 19 E C 1.956 178.565 176.600 0.014 0.000 0.985 19 E CA 1.045 57.455 56.400 0.016 0.000 0.801 19 E CB -0.271 29.423 29.700 -0.010 0.000 0.750 19 E HN 0.625 nan 8.360 nan 0.000 0.452 20 L N 0.675 121.880 121.223 -0.029 0.000 2.046 20 L HA -0.213 4.126 4.340 -0.001 0.000 0.208 20 L C 2.437 179.333 176.870 0.043 0.000 1.077 20 L CA 0.950 55.770 54.840 -0.032 0.000 0.747 20 L CB -0.363 41.638 42.059 -0.097 0.000 0.896 20 L HN 0.172 nan 8.230 nan 0.000 0.432 21 L N -0.610 120.669 121.223 0.094 0.000 2.046 21 L HA -0.151 4.188 4.340 -0.001 0.000 0.208 21 L C 2.672 179.730 176.870 0.314 0.000 1.077 21 L CA 1.402 56.396 54.840 0.257 0.000 0.747 21 L CB -1.209 40.991 42.059 0.235 0.000 0.896 21 L HN 0.340 nan 8.230 nan 0.000 0.432 22 G N -0.326 108.599 108.800 0.208 0.000 2.422 22 G HA2 -0.294 3.666 3.960 -0.001 0.000 0.218 22 G HA3 -0.294 3.666 3.960 -0.001 0.000 0.218 22 G C 1.766 176.761 174.900 0.158 0.000 1.146 22 G CA 1.006 46.201 45.100 0.157 0.000 0.769 22 G HN 0.508 nan 8.290 nan 0.000 0.547 23 S N 0.039 115.809 115.700 0.116 0.000 2.474 23 S HA 0.128 4.597 4.470 -0.001 0.000 0.235 23 S C 1.996 176.658 174.600 0.103 0.000 0.997 23 S CA 0.477 58.736 58.200 0.098 0.000 0.949 23 S CB -0.189 63.047 63.200 0.060 0.000 0.766 23 S HN 0.274 nan 8.310 nan 0.000 0.517 24 L N -0.000 121.276 121.223 0.089 0.000 2.592 24 L HA 0.328 4.668 4.340 -0.001 0.000 0.227 24 L C 1.852 178.599 176.870 -0.206 0.000 1.127 24 L CA 0.006 54.804 54.840 -0.070 0.000 0.884 24 L CB -0.392 41.558 42.059 -0.182 0.000 1.065 24 L HN 0.291 nan 8.230 nan 0.000 0.457 25 F N 2.623 122.510 119.950 -0.105 0.000 2.102 25 F HA -0.102 4.424 4.527 -0.001 0.000 0.298 25 F C -0.576 175.169 175.800 -0.092 0.000 1.105 25 F CA 1.504 59.457 58.000 -0.079 0.000 1.239 25 F CB -1.116 37.904 39.000 0.033 0.000 0.991 25 F HN 0.068 nan 8.300 nan 0.000 0.474 26 P HA -0.165 nan 4.420 nan 0.000 0.217 26 P C 2.202 179.380 177.300 -0.203 0.000 1.150 26 P CA 1.513 64.506 63.100 -0.179 0.000 0.832 26 P CB -0.113 31.589 31.700 0.003 0.000 0.787 27 L N -0.972 120.156 121.223 -0.159 0.000 2.046 27 L HA -0.204 4.135 4.340 -0.001 0.000 0.208 27 L C 2.375 179.142 176.870 -0.172 0.000 1.077 27 L CA 1.673 56.431 54.840 -0.136 0.000 0.747 27 L CB -0.970 41.040 42.059 -0.082 0.000 0.896 27 L HN -0.025 nan 8.230 nan 0.000 0.432 28 A N -0.706 121.901 122.820 -0.356 0.000 1.902 28 A HA -0.213 4.106 4.320 -0.001 0.000 0.217 28 A C 2.145 179.658 177.584 -0.118 0.000 1.181 28 A CA 1.491 53.342 52.037 -0.311 0.000 0.623 28 A CB -0.373 18.174 19.000 -0.755 0.000 0.818 28 A HN 0.360 nan 8.150 nan 0.000 0.443 29 E N -0.370 119.630 120.200 -0.332 0.000 2.150 29 E HA -0.123 4.226 4.350 -0.001 0.000 0.193 29 E C 2.111 178.658 176.600 -0.089 0.000 0.985 29 E CA 1.711 57.949 56.400 -0.271 0.000 0.814 29 E CB -0.494 28.926 29.700 -0.467 0.000 0.752 29 E HN 0.809 nan 8.360 nan 0.000 0.466 30 T N -1.787 112.724 114.554 -0.072 0.000 3.129 30 T HA 0.110 4.459 4.350 -0.001 0.000 0.251 30 T C 1.097 175.824 174.700 0.045 0.000 1.117 30 T CA 0.196 62.286 62.100 -0.017 0.000 1.034 30 T CB 0.056 68.904 68.868 -0.033 0.000 0.968 30 T HN -0.042 nan 8.240 nan 0.000 0.526 31 N N 0.899 119.666 118.700 0.113 0.000 2.159 31 N HA 0.120 4.859 4.740 -0.001 0.000 0.217 31 N C 1.477 177.134 175.510 0.245 0.000 1.223 31 N CA 0.044 53.227 53.050 0.221 0.000 0.896 31 N CB 0.687 39.366 38.487 0.320 0.000 1.064 31 N HN 0.658 nan 8.380 nan 0.000 0.518 32 K N 1.248 121.769 120.400 0.201 0.000 2.097 32 K HA -0.009 4.310 4.320 -0.001 0.000 0.205 32 K C 1.195 177.826 176.600 0.052 0.000 1.050 32 K CA 1.102 57.502 56.287 0.188 0.000 0.938 32 K CB 0.010 32.652 32.500 0.237 0.000 0.718 32 K HN 0.063 nan 8.250 nan 0.000 0.442 33 E N 0.838 121.071 120.200 0.055 0.000 2.107 33 E HA -0.098 4.251 4.350 -0.001 0.000 0.191 33 E C 2.225 178.835 176.600 0.015 0.000 0.982 33 E CA 0.574 56.989 56.400 0.026 0.000 0.809 33 E CB 0.007 29.726 29.700 0.030 0.000 0.756 33 E HN 0.302 nan 8.360 nan 0.000 0.459 34 R N 0.988 121.523 120.500 0.058 0.000 2.081 34 R HA -0.117 4.222 4.340 -0.001 0.000 0.235 34 R C 2.424 178.697 176.300 -0.045 0.000 1.131 34 R CA 0.813 56.973 56.100 0.101 0.000 0.960 34 R CB -0.189 30.252 30.300 0.236 0.000 0.856 34 R HN 0.183 nan 8.270 nan 0.000 0.436 35 L N 0.599 121.617 121.223 -0.341 0.000 2.017 35 L HA -0.110 4.229 4.340 -0.001 0.000 0.208 35 L C 2.124 178.770 176.870 -0.375 0.000 1.073 35 L CA 2.371 56.624 54.840 -0.979 0.000 0.745 35 L CB -1.266 39.890 42.059 -1.505 0.000 0.894 35 L HN 0.315 nan 8.230 nan 0.000 0.432 36 A N -0.201 122.518 122.820 -0.168 0.000 1.902 36 A HA -0.220 4.099 4.320 -0.001 0.000 0.217 36 A C 1.879 179.475 177.584 0.021 0.000 1.181 36 A CA 1.766 53.784 52.037 -0.031 0.000 0.623 36 A CB -0.599 18.389 19.000 -0.020 0.000 0.818 36 A HN 0.528 nan 8.150 nan 0.000 0.443 37 D N -0.413 119.994 120.400 0.011 0.000 2.117 37 D HA -0.128 4.511 4.640 -0.001 0.000 0.198 37 D C 2.234 178.605 176.300 0.119 0.000 0.982 37 D CA 1.415 55.452 54.000 0.061 0.000 0.828 37 D CB -0.432 40.397 40.800 0.049 0.000 0.967 37 D HN 0.612 nan 8.370 nan 0.000 0.464 38 Q N -0.690 119.160 119.800 0.082 0.000 2.079 38 Q HA -0.117 4.222 4.340 -0.001 0.000 0.200 38 Q C 2.019 178.133 176.000 0.191 0.000 0.974 38 Q CA 0.575 56.453 55.803 0.124 0.000 0.840 38 Q CB -0.141 28.656 28.738 0.099 0.000 0.898 38 Q HN 0.207 nan 8.270 nan 0.000 0.430 39 F N 0.380 120.299 119.950 -0.052 0.000 2.075 39 F HA -0.255 4.271 4.527 -0.002 0.000 0.297 39 F C 2.045 177.873 175.800 0.045 0.000 1.113 39 F CA 1.304 59.277 58.000 -0.046 0.000 1.218 39 F CB -0.795 38.150 39.000 -0.092 0.000 0.984 39 F HN 0.042 nan 8.300 nan 0.000 0.472 40 Y N 1.074 121.462 120.300 0.145 0.000 2.200 40 Y HA -0.185 4.364 4.550 -0.001 0.000 0.290 40 Y C 2.313 178.264 175.900 0.084 0.000 1.137 40 Y CA 2.041 60.152 58.100 0.018 0.000 1.163 40 Y CB -0.539 37.891 38.460 -0.051 0.000 0.988 40 Y HN 0.035 nan 8.280 nan 0.000 0.518 41 D N -1.199 119.353 120.400 0.253 0.000 2.178 41 D HA -0.228 4.411 4.640 -0.001 0.000 0.201 41 D C 1.839 178.213 176.300 0.123 0.000 0.980 41 D CA 1.316 55.410 54.000 0.157 0.000 0.842 41 D CB -0.617 40.271 40.800 0.147 0.000 0.948 41 D HN 0.457 nan 8.370 nan 0.000 0.472 42 Y N 1.048 121.382 120.300 0.056 0.000 2.200 42 Y HA -0.128 4.421 4.550 -0.001 0.000 0.290 42 Y C 2.212 178.108 175.900 -0.007 0.000 1.137 42 Y CA 1.169 59.285 58.100 0.027 0.000 1.163 42 Y CB -0.063 38.411 38.460 0.024 0.000 0.988 42 Y HN -0.085 nan 8.280 nan 0.000 0.518 43 L N -0.588 120.748 121.223 0.188 0.000 2.093 43 L HA -0.237 4.103 4.340 -0.001 0.000 0.208 43 L C 2.230 179.043 176.870 -0.095 0.000 1.085 43 L CA 0.977 55.831 54.840 0.023 0.000 0.755 43 L CB -0.627 41.373 42.059 -0.098 0.000 0.904 43 L HN 0.286 nan 8.230 nan 0.000 0.435 44 L N -0.162 120.978 121.223 -0.138 0.000 2.265 44 L HA -0.116 4.223 4.340 -0.001 0.000 0.215 44 L C 2.333 179.156 176.870 -0.078 0.000 1.117 44 L CA 1.055 55.823 54.840 -0.120 0.000 0.782 44 L CB -0.735 41.274 42.059 -0.084 0.000 0.914 44 L HN 0.320 nan 8.230 nan 0.000 0.441 45 G N -0.449 108.302 108.800 -0.082 0.000 2.985 45 G HA2 0.179 4.138 3.960 -0.001 0.000 0.209 45 G HA3 0.179 4.138 3.960 -0.001 0.000 0.209 45 G C 0.626 175.460 174.900 -0.109 0.000 1.165 45 G CA -0.186 44.850 45.100 -0.108 0.000 0.776 45 G HN 0.203 nan 8.290 nan 0.000 0.541 46 I N 0.613 121.133 120.570 -0.083 0.000 2.362 46 I HA 0.256 4.425 4.170 -0.001 0.000 0.289 46 I C -1.738 174.342 176.117 -0.060 0.000 0.994 46 I CA -2.326 58.945 61.300 -0.048 0.000 1.158 46 I CB 2.731 40.734 38.000 0.005 0.000 1.315 46 I HN -0.162 nan 8.210 nan 0.000 0.451 47 P HA -0.164 nan 4.420 nan 0.000 0.216 47 P C 1.009 178.265 177.300 -0.073 0.000 1.150 47 P CA 1.318 64.388 63.100 -0.050 0.000 0.837 47 P CB 0.324 32.007 31.700 -0.028 0.000 0.786 48 E N -0.962 119.187 120.200 -0.085 0.000 2.110 48 E HA -0.140 4.209 4.350 -0.001 0.000 0.193 48 E C 1.976 178.479 176.600 -0.162 0.000 0.988 48 E CA 2.018 58.338 56.400 -0.132 0.000 0.804 48 E CB -1.174 28.435 29.700 -0.151 0.000 0.745 48 E HN 0.418 nan 8.360 nan 0.000 0.458 49 T N -1.910 112.494 114.554 -0.251 0.000 2.978 49 T HA 0.171 4.520 4.350 -0.001 0.000 0.262 49 T C 2.077 176.780 174.700 0.005 0.000 1.063 49 T CA 0.570 62.603 62.100 -0.111 0.000 1.140 49 T CB -0.182 68.557 68.868 -0.216 0.000 0.886 49 T HN 0.141 nan 8.240 nan 0.000 0.470 50 A N 2.125 124.902 122.820 -0.071 0.000 2.024 50 A HA -0.121 4.198 4.320 -0.001 0.000 0.220 50 A C 2.378 179.915 177.584 -0.079 0.000 1.164 50 A CA 1.329 53.315 52.037 -0.084 0.000 0.643 50 A CB -0.586 18.362 19.000 -0.085 0.000 0.806 50 A HN 0.465 nan 8.150 nan 0.000 0.451 51 E N -0.522 119.608 120.200 -0.116 0.000 2.130 51 E HA -0.211 4.138 4.350 -0.001 0.000 0.196 51 E C 1.369 177.786 176.600 -0.304 0.000 0.998 51 E CA 1.204 57.458 56.400 -0.243 0.000 0.806 51 E CB -0.404 29.063 29.700 -0.388 0.000 0.738 51 E HN 0.786 nan 8.360 nan 0.000 0.459 52 F N -0.019 119.877 119.950 -0.089 0.000 2.748 52 F HA 0.031 4.558 4.527 -0.000 0.000 0.299 52 F C 1.967 177.732 175.800 -0.059 0.000 1.154 52 F CA 0.431 58.393 58.000 -0.064 0.000 1.446 52 F CB 0.073 39.039 39.000 -0.057 0.000 1.112 52 F HN -0.076 nan 8.300 nan 0.000 0.584 53 L N -0.963 120.285 121.223 0.040 0.000 2.693 53 L HA 0.108 4.447 4.340 -0.001 0.000 0.235 53 L C 1.854 178.736 176.870 0.021 0.000 1.127 53 L CA 0.071 54.919 54.840 0.013 0.000 0.914 53 L CB -0.177 41.803 42.059 -0.131 0.000 1.193 53 L HN -0.010 nan 8.230 nan 0.000 0.502 54 K N 0.500 120.891 120.400 -0.014 0.000 2.032 54 K HA -0.161 4.159 4.320 -0.001 0.000 0.209 54 K C 1.657 178.261 176.600 0.008 0.000 1.048 54 K CA 1.208 57.485 56.287 -0.017 0.000 0.927 54 K CB 0.083 32.553 32.500 -0.051 0.000 0.712 54 K HN 0.188 nan 8.250 nan 0.000 0.441 55 E N 0.780 120.988 120.200 0.013 0.000 2.347 55 E HA -0.146 4.203 4.350 -0.001 0.000 0.196 55 E C 1.068 177.693 176.600 0.041 0.000 1.008 55 E CA 0.935 57.347 56.400 0.020 0.000 0.852 55 E CB -0.052 29.658 29.700 0.016 0.000 0.783 55 E HN 0.274 nan 8.360 nan 0.000 0.505 56 D N -0.133 120.309 120.400 0.070 0.000 2.340 56 D HA -0.053 4.586 4.640 -0.001 0.000 0.220 56 D C 1.666 178.027 176.300 0.102 0.000 1.039 56 D CA -0.068 53.993 54.000 0.102 0.000 0.866 56 D CB 0.103 41.010 40.800 0.177 0.000 0.913 56 D HN -0.017 nan 8.370 nan 0.000 0.523 57 L N -0.031 121.241 121.223 0.081 0.000 1.990 57 L HA -0.193 4.147 4.340 -0.001 0.000 0.213 57 L C 2.099 179.000 176.870 0.052 0.000 1.072 57 L CA 1.670 56.557 54.840 0.079 0.000 0.755 57 L CB -0.764 41.324 42.059 0.049 0.000 0.889 57 L HN 0.020 nan 8.230 nan 0.000 0.432 58 V N -0.987 118.946 119.914 0.031 0.000 2.270 58 V HA -0.246 3.873 4.120 -0.001 0.000 0.245 58 V C 2.314 178.410 176.094 0.002 0.000 1.043 58 V CA 2.027 64.336 62.300 0.015 0.000 1.014 58 V CB -0.483 31.346 31.823 0.011 0.000 0.645 58 V HN 0.410 nan 8.190 nan 0.000 0.447 59 L N -1.156 120.068 121.223 0.001 0.000 2.556 59 L HA 0.184 4.523 4.340 -0.001 0.000 0.226 59 L C 0.850 177.696 176.870 -0.039 0.000 1.089 59 L CA 0.222 55.053 54.840 -0.014 0.000 0.864 59 L CB -0.074 41.982 42.059 -0.006 0.000 1.067 59 L HN 0.366 nan 8.230 nan 0.000 0.477 60 Q N 0.418 120.194 119.800 -0.039 0.000 2.453 60 Q HA -0.307 4.032 4.340 -0.001 0.000 0.294 60 Q C 1.152 177.091 176.000 -0.101 0.000 1.295 60 Q CA 0.799 56.527 55.803 -0.125 0.000 0.853 60 Q CB -1.336 27.225 28.738 -0.295 0.000 1.193 60 Q HN 0.474 nan 8.270 nan 0.000 0.461 61 K N 0.892 121.280 120.400 -0.019 0.000 2.103 61 K HA -0.171 4.148 4.320 -0.001 0.000 0.207 61 K C 1.767 178.379 176.600 0.021 0.000 1.048 61 K CA 1.514 57.799 56.287 -0.003 0.000 0.930 61 K CB -0.010 32.497 32.500 0.012 0.000 0.716 61 K HN 0.328 nan 8.250 nan 0.000 0.444 62 L N 1.830 123.105 121.223 0.086 0.000 2.201 62 L HA -0.102 4.237 4.340 -0.001 0.000 0.212 62 L C 2.181 179.205 176.870 0.256 0.000 1.105 62 L CA 1.650 56.613 54.840 0.206 0.000 0.775 62 L CB -0.434 41.820 42.059 0.326 0.000 0.913 62 L HN 0.121 nan 8.230 nan 0.000 0.440 63 K N -0.900 119.495 120.400 -0.009 0.000 2.057 63 K HA -0.277 4.042 4.320 -0.001 0.000 0.207 63 K C 2.194 178.778 176.600 -0.027 0.000 1.049 63 K CA 1.780 57.968 56.287 -0.164 0.000 0.931 63 K CB -0.089 32.046 32.500 -0.609 0.000 0.714 63 K HN 0.353 nan 8.250 nan 0.000 0.440 64 Q N 0.338 120.121 119.800 -0.028 0.000 2.079 64 Q HA -0.097 4.242 4.340 -0.001 0.000 0.200 64 Q C 1.727 177.756 176.000 0.048 0.000 0.974 64 Q CA 2.317 58.129 55.803 0.014 0.000 0.840 64 Q CB -0.366 28.372 28.738 0.001 0.000 0.898 64 Q HN 0.324 nan 8.270 nan 0.000 0.430 65 T N -0.380 114.186 114.554 0.020 0.000 2.684 65 T HA -0.172 4.177 4.350 -0.001 0.000 0.267 65 T C 1.219 175.883 174.700 -0.060 0.000 1.036 65 T CA 1.849 63.920 62.100 -0.049 0.000 1.148 65 T CB -0.415 68.363 68.868 -0.150 0.000 0.863 65 T HN 0.511 nan 8.240 nan 0.000 0.436 66 H N 0.467 119.557 119.070 0.034 0.000 2.428 66 H HA 0.071 4.626 4.556 -0.001 0.000 0.296 66 H C 2.484 177.976 175.328 0.272 0.000 1.062 66 H CA 1.184 57.269 56.048 0.062 0.000 1.350 66 H CB -0.083 29.424 29.762 -0.425 0.000 1.403 66 H HN 0.350 nan 8.280 nan 0.000 0.533 67 Q N 0.649 120.603 119.800 0.256 0.000 2.050 67 Q HA -0.187 4.152 4.340 -0.001 0.000 0.202 67 Q C 1.135 177.330 176.000 0.324 0.000 0.980 67 Q CA 1.749 57.714 55.803 0.271 0.000 0.840 67 Q CB 0.139 28.964 28.738 0.146 0.000 0.898 67 Q HN 0.458 nan 8.270 nan 0.000 0.424 68 D N -0.416 120.127 120.400 0.239 0.000 2.144 68 D HA -0.173 4.466 4.640 -0.001 0.000 0.199 68 D C 1.297 177.742 176.300 0.243 0.000 0.984 68 D CA 1.000 55.125 54.000 0.208 0.000 0.834 68 D CB -0.529 40.359 40.800 0.146 0.000 0.955 68 D HN 0.472 nan 8.370 nan 0.000 0.465 69 W N 1.019 122.407 121.300 0.147 0.000 2.338 69 W HA -0.250 4.409 4.660 -0.001 0.000 0.304 69 W C 2.054 178.714 176.519 0.235 0.000 1.212 69 W CA 1.113 58.552 57.345 0.157 0.000 1.264 69 W CB -0.725 28.818 29.460 0.137 0.000 1.142 69 W HN -0.050 nan 8.180 nan 0.000 0.512 70 F N 0.746 120.660 119.950 -0.060 0.000 2.095 70 F HA -0.222 4.304 4.527 -0.001 0.000 0.298 70 F C 2.055 177.781 175.800 -0.124 0.000 1.104 70 F CA 2.536 60.345 58.000 -0.317 0.000 1.232 70 F CB -0.972 38.098 39.000 0.117 0.000 0.987 70 F HN -0.213 nan 8.300 nan 0.000 0.475 71 V N 0.473 120.374 119.914 -0.022 0.000 2.515 71 V HA -0.254 3.865 4.120 -0.001 0.000 0.250 71 V C 2.625 178.753 176.094 0.056 0.000 1.058 71 V CA 1.799 64.118 62.300 0.032 0.000 1.064 71 V CB -1.077 30.843 31.823 0.163 0.000 0.675 71 V HN 0.609 nan 8.190 nan 0.000 0.461 72 S N -0.043 115.618 115.700 -0.066 0.000 2.474 72 S HA -0.100 4.369 4.470 -0.001 0.000 0.235 72 S C 1.868 176.386 174.600 -0.137 0.000 0.997 72 S CA 1.093 59.269 58.200 -0.040 0.000 0.949 72 S CB -0.643 62.564 63.200 0.011 0.000 0.766 72 S HN 0.548 nan 8.310 nan 0.000 0.517 73 L N -0.664 120.249 121.223 -0.517 0.000 2.187 73 L HA 0.005 4.344 4.340 -0.001 0.000 0.213 73 L C 1.037 177.521 176.870 -0.644 0.000 1.100 73 L CA 1.115 55.517 54.840 -0.729 0.000 0.765 73 L CB -0.495 40.726 42.059 -1.398 0.000 0.904 73 L HN 0.342 nan 8.230 nan 0.000 0.437 74 F N -1.289 118.664 119.950 0.005 0.000 2.750 74 F HA 0.309 4.835 4.527 -0.002 0.000 0.297 74 F C 1.769 177.616 175.800 0.078 0.000 1.138 74 F CA -0.007 58.047 58.000 0.090 0.000 1.346 74 F CB -0.629 38.414 39.000 0.072 0.000 0.965 74 F HN -0.116 nan 8.300 nan 0.000 0.514 75 A N 0.277 123.112 122.820 0.023 0.000 2.015 75 A HA 0.292 4.611 4.320 -0.001 0.000 0.219 75 A C 2.336 179.748 177.584 -0.287 0.000 1.163 75 A CA 1.269 53.188 52.037 -0.197 0.000 0.646 75 A CB -0.965 17.852 19.000 -0.305 0.000 0.806 75 A HN 0.714 nan 8.150 nan 0.000 0.448 76 G N -1.822 106.819 108.800 -0.265 0.000 2.179 76 G HA2 -0.176 3.783 3.960 -0.001 0.000 0.260 76 G HA3 -0.176 3.783 3.960 -0.001 0.000 0.260 76 G C 0.321 175.031 174.900 -0.317 0.000 0.977 76 G CA 0.860 45.882 45.100 -0.129 0.000 0.641 76 G HN 1.658 nan 8.290 nan 0.000 0.533 77 S N -0.698 114.482 115.700 -0.866 0.000 2.575 77 S HA 0.788 5.257 4.470 -0.001 0.000 0.278 77 S C -1.287 172.701 174.600 -1.021 0.000 1.139 77 S CA -0.639 57.197 58.200 -0.606 0.000 0.954 77 S CB 1.151 64.158 63.200 -0.321 0.000 1.054 77 S HN 0.775 nan 8.310 nan 0.000 0.483 78 Y N 3.031 123.224 120.300 -0.178 0.000 2.301 78 Y HA 0.391 4.940 4.550 -0.002 0.000 0.325 78 Y C -0.309 175.513 175.900 -0.131 0.000 1.103 78 Y CA -0.968 56.958 58.100 -0.290 0.000 1.182 78 Y CB 1.188 39.279 38.460 -0.616 0.000 1.139 78 Y HN 0.783 nan 8.280 nan 0.000 0.443 79 D N -1.049 119.397 120.400 0.076 0.000 2.784 79 D HA 0.276 4.915 4.640 -0.001 0.000 0.256 79 D C 0.368 176.729 176.300 0.102 0.000 1.129 79 D CA -0.688 53.351 54.000 0.065 0.000 1.102 79 D CB 0.280 41.097 40.800 0.028 0.000 1.330 79 D HN 0.147 nan 8.370 nan 0.000 0.626 80 N N -0.566 118.174 118.700 0.067 0.000 2.364 80 N HA -0.079 4.660 4.740 -0.001 0.000 0.183 80 N C 1.548 177.119 175.510 0.102 0.000 1.022 80 N CA 0.656 53.751 53.050 0.075 0.000 0.883 80 N CB -0.257 38.255 38.487 0.041 0.000 0.965 80 N HN 0.378 nan 8.380 nan 0.000 0.438 81 R N -0.446 120.109 120.500 0.091 0.000 2.096 81 R HA -0.124 4.215 4.340 -0.001 0.000 0.235 81 R C 1.825 178.227 176.300 0.170 0.000 1.127 81 R CA 0.945 57.105 56.100 0.101 0.000 0.968 81 R CB -0.427 29.912 30.300 0.065 0.000 0.861 81 R HN 0.273 nan 8.270 nan 0.000 0.440 82 Y N 1.296 121.631 120.300 0.059 0.000 2.200 82 Y HA -0.162 4.388 4.550 -0.001 0.000 0.290 82 Y C 2.010 177.955 175.900 0.074 0.000 1.137 82 Y CA 1.204 59.349 58.100 0.076 0.000 1.163 82 Y CB 0.059 38.578 38.460 0.098 0.000 0.988 82 Y HN -0.095 nan 8.280 nan 0.000 0.518 83 I N -0.247 120.405 120.570 0.138 0.000 2.179 83 I HA -0.334 3.835 4.170 -0.001 0.000 0.242 83 I C 2.567 178.698 176.117 0.024 0.000 1.088 83 I CA 1.887 63.217 61.300 0.050 0.000 1.357 83 I CB -1.690 36.356 38.000 0.077 0.000 1.051 83 I HN 0.412 nan 8.210 nan 0.000 0.409 84 H N 1.320 120.381 119.070 -0.014 0.000 2.352 84 H HA -0.224 4.331 4.556 -0.001 0.000 0.299 84 H C 2.016 177.319 175.328 -0.042 0.000 1.097 84 H CA 2.285 58.319 56.048 -0.023 0.000 1.311 84 H CB -0.029 29.726 29.762 -0.012 0.000 1.377 84 H HN 0.300 nan 8.280 nan 0.000 0.504 85 N N 0.321 119.028 118.700 0.012 0.000 2.188 85 N HA -0.097 4.642 4.740 -0.001 0.000 0.184 85 N C 2.360 177.788 175.510 -0.137 0.000 1.018 85 N CA 0.871 53.886 53.050 -0.058 0.000 0.858 85 N CB -0.275 38.197 38.487 -0.025 0.000 0.989 85 N HN 0.308 nan 8.380 nan 0.000 0.426 86 L N 0.242 121.354 121.223 -0.185 0.000 2.083 86 L HA -0.159 4.180 4.340 -0.001 0.000 0.209 86 L C 2.331 179.143 176.870 -0.097 0.000 1.083 86 L CA 1.072 55.823 54.840 -0.147 0.000 0.752 86 L CB -0.335 41.623 42.059 -0.168 0.000 0.899 86 L HN 0.345 nan 8.230 nan 0.000 0.433 87 Q N -0.291 119.434 119.800 -0.125 0.000 2.084 87 Q HA -0.282 4.057 4.340 -0.001 0.000 0.202 87 Q C 2.179 178.108 176.000 -0.118 0.000 0.978 87 Q CA 1.653 57.385 55.803 -0.119 0.000 0.844 87 Q CB -0.144 28.491 28.738 -0.171 0.000 0.898 87 Q HN 0.375 nan 8.270 nan 0.000 0.426 88 K N 0.995 121.279 120.400 -0.193 0.000 2.057 88 K HA -0.164 4.156 4.320 -0.001 0.000 0.207 88 K C 1.913 178.494 176.600 -0.032 0.000 1.049 88 K CA 1.141 57.354 56.287 -0.123 0.000 0.931 88 K CB -0.055 32.353 32.500 -0.154 0.000 0.714 88 K HN 0.153 nan 8.250 nan 0.000 0.440 89 I N 0.533 121.082 120.570 -0.034 0.000 2.202 89 I HA -0.170 3.999 4.170 -0.001 0.000 0.242 89 I C 2.499 178.687 176.117 0.119 0.000 1.091 89 I CA 1.330 62.638 61.300 0.014 0.000 1.368 89 I CB -0.649 37.345 38.000 -0.009 0.000 1.058 89 I HN 0.386 nan 8.210 nan 0.000 0.410 90 G N -0.161 108.686 108.800 0.078 0.000 2.446 90 G HA2 -0.356 3.603 3.960 -0.001 0.000 0.217 90 G HA3 -0.356 3.603 3.960 -0.001 0.000 0.217 90 G C 1.518 176.442 174.900 0.041 0.000 1.168 90 G CA 1.278 46.444 45.100 0.111 0.000 0.771 90 G HN 0.412 nan 8.290 nan 0.000 0.551 91 H N 1.131 120.145 119.070 -0.094 0.000 2.422 91 H HA 0.095 4.650 4.556 -0.001 0.000 0.298 91 H C 2.625 177.862 175.328 -0.151 0.000 1.098 91 H CA 1.657 57.615 56.048 -0.151 0.000 1.315 91 H CB -0.188 29.494 29.762 -0.133 0.000 1.382 91 H HN 0.307 nan 8.280 nan 0.000 0.523 92 A N -0.374 122.349 122.820 -0.162 0.000 1.933 92 A HA -0.200 4.120 4.320 -0.001 0.000 0.218 92 A C 1.915 179.256 177.584 -0.405 0.000 1.175 92 A CA 1.878 53.740 52.037 -0.292 0.000 0.628 92 A CB -0.669 18.148 19.000 -0.306 0.000 0.814 92 A HN 0.663 nan 8.150 nan 0.000 0.444 93 H N -1.242 117.723 119.070 -0.175 0.000 2.403 93 H HA 0.030 4.585 4.556 -0.002 0.000 0.298 93 H C 2.043 177.243 175.328 -0.213 0.000 1.059 93 H CA 1.216 57.178 56.048 -0.143 0.000 1.363 93 H CB -0.188 29.560 29.762 -0.024 0.000 1.410 93 H HN 0.237 nan 8.280 nan 0.000 0.528 94 V N 1.582 121.284 119.914 -0.353 0.000 2.255 94 V HA -0.317 3.802 4.120 -0.001 0.000 0.247 94 V C 2.529 178.429 176.094 -0.324 0.000 1.051 94 V CA 2.332 64.315 62.300 -0.528 0.000 1.018 94 V CB -0.538 30.853 31.823 -0.719 0.000 0.641 94 V HN 0.500 nan 8.190 nan 0.000 0.445 95 R N 1.443 121.691 120.500 -0.420 0.000 2.096 95 R HA -0.134 4.205 4.340 -0.001 0.000 0.235 95 R C 2.111 178.341 176.300 -0.117 0.000 1.127 95 R CA 2.235 58.160 56.100 -0.292 0.000 0.968 95 R CB -0.895 29.187 30.300 -0.363 0.000 0.861 95 R HN 0.514 nan 8.270 nan 0.000 0.440 96 V N -2.421 117.442 119.914 -0.085 0.000 3.041 96 V HA 0.311 4.430 4.120 -0.001 0.000 0.260 96 V C 1.369 177.592 176.094 0.216 0.000 1.105 96 V CA 0.923 63.260 62.300 0.063 0.000 1.125 96 V CB -0.262 31.611 31.823 0.083 0.000 0.730 96 V HN 0.616 nan 8.190 nan 0.000 0.479 97 G N -0.009 108.865 108.800 0.124 0.000 2.134 97 G HA2 -0.193 3.766 3.960 -0.001 0.000 0.209 97 G HA3 -0.193 3.766 3.960 -0.001 0.000 0.209 97 G C -0.312 174.744 174.900 0.260 0.000 0.993 97 G CA 0.051 45.281 45.100 0.217 0.000 0.669 97 G HN 0.762 nan 8.290 nan 0.000 0.519 98 L N 1.794 123.007 121.223 -0.016 0.000 2.410 98 L HA 0.453 4.792 4.340 -0.001 0.000 0.273 98 L C 0.693 177.670 176.870 0.179 0.000 1.144 98 L CA -0.765 53.951 54.840 -0.207 0.000 0.863 98 L CB 0.579 42.369 42.059 -0.448 0.000 1.140 98 L HN 0.280 nan 8.230 nan 0.000 0.463 99 N N 3.722 122.573 118.700 0.252 0.000 2.454 99 N HA -0.023 4.716 4.740 -0.001 0.000 0.260 99 N C 0.877 176.379 175.510 -0.014 0.000 1.218 99 N CA 0.644 53.807 53.050 0.187 0.000 0.904 99 N CB 1.540 40.173 38.487 0.243 0.000 1.065 99 N HN 0.884 nan 8.380 nan 0.000 0.462 100 A N 4.268 126.848 122.820 -0.399 0.000 2.019 100 A HA -0.200 4.119 4.320 -0.001 0.000 0.219 100 A C 2.031 179.402 177.584 -0.356 0.000 1.164 100 A CA 1.349 52.955 52.037 -0.718 0.000 0.644 100 A CB -0.902 17.364 19.000 -1.223 0.000 0.805 100 A HN 0.967 nan 8.150 nan 0.000 0.449 101 H N -1.536 117.308 119.070 -0.376 0.000 2.357 101 H HA -0.264 4.291 4.556 -0.002 0.000 0.296 101 H C 1.655 176.723 175.328 -0.433 0.000 1.108 101 H CA 2.452 58.247 56.048 -0.422 0.000 1.273 101 H CB -0.216 29.213 29.762 -0.555 0.000 1.367 101 H HN 0.602 nan 8.280 nan 0.000 0.498 102 Y N 0.077 120.190 120.300 -0.312 0.000 2.439 102 Y HA -0.096 4.453 4.550 -0.002 0.000 0.292 102 Y C 2.909 178.626 175.900 -0.306 0.000 1.130 102 Y CA 0.752 58.637 58.100 -0.358 0.000 1.254 102 Y CB -0.225 38.123 38.460 -0.187 0.000 1.000 102 Y HN 0.041 nan 8.280 nan 0.000 0.554 103 V N 0.450 120.252 119.914 -0.187 0.000 2.358 103 V HA -0.290 3.829 4.120 -0.001 0.000 0.246 103 V C 1.989 177.943 176.094 -0.233 0.000 1.047 103 V CA 1.930 64.089 62.300 -0.236 0.000 1.035 103 V CB -0.547 31.121 31.823 -0.258 0.000 0.658 103 V HN 0.518 nan 8.190 nan 0.000 0.452 104 N N 0.295 118.852 118.700 -0.239 0.000 2.120 104 N HA -0.148 4.591 4.740 -0.001 0.000 0.188 104 N C 1.866 177.245 175.510 -0.218 0.000 1.024 104 N CA 1.654 54.587 53.050 -0.196 0.000 0.852 104 N CB -0.224 38.169 38.487 -0.157 0.000 1.003 104 N HN 0.352 nan 8.380 nan 0.000 0.424 105 V N 2.006 121.739 119.914 -0.302 0.000 2.255 105 V HA -0.251 3.868 4.120 -0.001 0.000 0.247 105 V C 2.564 178.489 176.094 -0.281 0.000 1.051 105 V CA 2.035 64.183 62.300 -0.253 0.000 1.018 105 V CB -0.933 30.743 31.823 -0.245 0.000 0.641 105 V HN 0.314 nan 8.190 nan 0.000 0.445 106 A N -0.890 121.757 122.820 -0.288 0.000 1.933 106 A HA -0.266 4.053 4.320 -0.001 0.000 0.218 106 A C 2.136 179.448 177.584 -0.454 0.000 1.175 106 A CA 2.371 54.142 52.037 -0.444 0.000 0.628 106 A CB -0.551 18.247 19.000 -0.337 0.000 0.814 106 A HN 0.480 nan 8.150 nan 0.000 0.444 107 M N 0.508 119.938 119.600 -0.284 0.000 2.229 107 M HA -0.093 4.386 4.480 -0.001 0.000 0.264 107 M C 1.759 177.975 176.300 -0.140 0.000 1.063 107 M CA 1.633 56.831 55.300 -0.170 0.000 1.114 107 M CB -0.721 31.823 32.600 -0.094 0.000 1.387 107 M HN 0.596 nan 8.290 nan 0.000 0.420 108 N N -0.280 118.319 118.700 -0.170 0.000 2.120 108 N HA -0.138 4.601 4.740 -0.001 0.000 0.188 108 N C 1.488 176.892 175.510 -0.176 0.000 1.024 108 N CA 1.764 54.737 53.050 -0.129 0.000 0.852 108 N CB 0.027 38.445 38.487 -0.114 0.000 1.003 108 N HN 0.306 nan 8.380 nan 0.000 0.424 109 V N 1.089 120.791 119.914 -0.354 0.000 2.287 109 V HA -0.201 3.918 4.120 -0.001 0.000 0.248 109 V C 2.565 178.520 176.094 -0.230 0.000 1.053 109 V CA 1.337 63.379 62.300 -0.429 0.000 1.027 109 V CB -0.485 30.846 31.823 -0.820 0.000 0.646 109 V HN 0.141 nan 8.190 nan 0.000 0.447 110 V N -0.151 119.618 119.914 -0.242 0.000 2.358 110 V HA -0.239 3.880 4.120 -0.001 0.000 0.246 110 V C 2.544 178.730 176.094 0.154 0.000 1.047 110 V CA 2.252 64.536 62.300 -0.027 0.000 1.035 110 V CB -0.817 31.080 31.823 0.124 0.000 0.658 110 V HN 0.484 nan 8.190 nan 0.000 0.452 111 R N -0.160 120.396 120.500 0.094 0.000 2.083 111 R HA -0.190 4.149 4.340 -0.001 0.000 0.237 111 R C 2.455 178.830 176.300 0.126 0.000 1.137 111 R CA 1.695 57.868 56.100 0.121 0.000 0.951 111 R CB -0.181 30.158 30.300 0.064 0.000 0.851 111 R HN 0.505 nan 8.270 nan 0.000 0.434 112 Q N -0.300 119.550 119.800 0.084 0.000 2.084 112 Q HA -0.205 4.134 4.340 -0.001 0.000 0.202 112 Q C 1.962 178.039 176.000 0.128 0.000 0.978 112 Q CA 1.519 57.372 55.803 0.083 0.000 0.844 112 Q CB -0.443 28.327 28.738 0.053 0.000 0.898 112 Q HN 0.382 nan 8.270 nan 0.000 0.426 113 F N 1.775 121.730 119.950 0.009 0.000 2.134 113 F HA -0.218 4.308 4.527 -0.001 0.000 0.299 113 F C 2.145 177.996 175.800 0.084 0.000 1.097 113 F CA 1.758 59.770 58.000 0.021 0.000 1.264 113 F CB -0.045 38.934 39.000 -0.035 0.000 1.001 113 F HN 0.006 nan 8.300 nan 0.000 0.479 114 T N 1.325 116.124 114.554 0.408 0.000 2.812 114 T HA -0.078 4.272 4.350 -0.001 0.000 0.264 114 T C 2.100 176.911 174.700 0.185 0.000 1.042 114 T CA 1.347 63.681 62.100 0.391 0.000 1.140 114 T CB -0.414 68.762 68.868 0.514 0.000 0.870 114 T HN 0.221 nan 8.240 nan 0.000 0.445 115 L N 0.940 122.246 121.223 0.139 0.000 2.191 115 L HA -0.059 4.280 4.340 -0.001 0.000 0.212 115 L C 2.738 179.631 176.870 0.038 0.000 1.103 115 L CA 0.826 55.717 54.840 0.084 0.000 0.769 115 L CB -0.616 41.486 42.059 0.072 0.000 0.908 115 L HN 0.257 nan 8.230 nan 0.000 0.438 116 S N 0.147 115.839 115.700 -0.014 0.000 2.383 116 S HA -0.073 4.396 4.470 -0.001 0.000 0.227 116 S C 1.971 176.516 174.600 -0.092 0.000 1.026 116 S CA 0.915 59.071 58.200 -0.073 0.000 0.981 116 S CB -0.111 63.005 63.200 -0.139 0.000 0.818 116 S HN 0.284 nan 8.310 nan 0.000 0.472 117 I N 1.364 121.861 120.570 -0.122 0.000 2.163 117 I HA -0.229 3.941 4.170 -0.001 0.000 0.243 117 I C 1.950 178.112 176.117 0.075 0.000 1.085 117 I CA 1.329 62.592 61.300 -0.061 0.000 1.347 117 I CB -0.420 37.577 38.000 -0.005 0.000 1.044 117 I HN 0.274 nan 8.210 nan 0.000 0.408 118 I N 0.136 120.786 120.570 0.132 0.000 2.202 118 I HA -0.313 3.856 4.170 -0.001 0.000 0.242 118 I C 2.709 178.965 176.117 0.232 0.000 1.091 118 I CA 1.367 62.819 61.300 0.252 0.000 1.368 118 I CB -0.493 37.579 38.000 0.120 0.000 1.058 118 I HN 0.333 nan 8.210 nan 0.000 0.410 119 Q N 0.988 120.850 119.800 0.104 0.000 2.124 119 Q HA -0.252 4.087 4.340 -0.001 0.000 0.202 119 Q C 1.403 177.430 176.000 0.044 0.000 0.977 119 Q CA 1.915 57.761 55.803 0.071 0.000 0.850 119 Q CB 0.045 28.802 28.738 0.031 0.000 0.901 119 Q HN 0.439 nan 8.270 nan 0.000 0.429 120 D N -0.356 120.049 120.400 0.007 0.000 2.317 120 D HA -0.039 4.600 4.640 -0.001 0.000 0.211 120 D C 0.513 176.760 176.300 -0.089 0.000 0.966 120 D CA 0.786 54.760 54.000 -0.043 0.000 0.876 120 D CB 0.044 40.801 40.800 -0.071 0.000 0.927 120 D HN 0.388 nan 8.370 nan 0.000 0.519 121 N N -1.335 117.296 118.700 -0.116 0.000 2.210 121 N HA 0.121 4.861 4.740 -0.001 0.000 0.203 121 N C -0.626 174.484 175.510 -0.666 0.000 1.175 121 N CA -0.081 52.737 53.050 -0.387 0.000 0.894 121 N CB 0.764 38.955 38.487 -0.495 0.000 1.041 121 N HN -0.060 nan 8.380 nan 0.000 0.506 122 F N 0.134 120.069 119.950 -0.025 0.000 2.564 122 F HA 0.406 4.932 4.527 -0.002 0.000 0.368 122 F C -1.874 173.918 175.800 -0.015 0.000 1.127 122 F CA -1.993 55.996 58.000 -0.018 0.000 1.170 122 F CB 1.879 40.870 39.000 -0.015 0.000 1.397 122 F HN -0.147 nan 8.300 nan 0.000 0.493 123 P HA -0.165 nan 4.420 nan 0.000 0.218 123 P C 0.117 177.457 177.300 0.066 0.000 1.148 123 P CA 1.116 64.245 63.100 0.048 0.000 0.822 123 P CB 0.150 31.857 31.700 0.012 0.000 0.784 124 D N -0.395 120.060 120.400 0.092 0.000 2.401 124 D HA 0.011 4.650 4.640 -0.001 0.000 0.254 124 D C -1.311 175.025 176.300 0.061 0.000 1.192 124 D CA -1.704 52.338 54.000 0.070 0.000 0.885 124 D CB 0.615 41.459 40.800 0.073 0.000 1.147 124 D HN -0.007 nan 8.370 nan 0.000 0.478 125 P HA -0.159 nan 4.420 nan 0.000 0.216 125 P C 0.819 178.126 177.300 0.012 0.000 1.150 125 P CA 1.006 64.121 63.100 0.025 0.000 0.837 125 P CB 0.261 31.971 31.700 0.017 0.000 0.786 126 E N -0.125 120.080 120.200 0.007 0.000 2.112 126 E HA -0.110 4.239 4.350 -0.001 0.000 0.190 126 E C 2.001 178.584 176.600 -0.029 0.000 0.979 126 E CA 0.803 57.198 56.400 -0.010 0.000 0.814 126 E CB -0.519 29.176 29.700 -0.008 0.000 0.762 126 E HN 0.440 nan 8.360 nan 0.000 0.460 127 E N 0.773 120.964 120.200 -0.015 0.000 2.085 127 E HA -0.187 4.162 4.350 -0.001 0.000 0.194 127 E C 2.235 178.744 176.600 -0.151 0.000 0.994 127 E CA 0.825 57.188 56.400 -0.061 0.000 0.801 127 E CB -0.063 29.659 29.700 0.037 0.000 0.743 127 E HN 0.070 nan 8.360 nan 0.000 0.453 128 R N 0.905 121.372 120.500 -0.055 0.000 2.070 128 R HA -0.147 4.192 4.340 -0.001 0.000 0.233 128 R C 2.479 178.735 176.300 -0.073 0.000 1.137 128 R CA 1.482 57.549 56.100 -0.055 0.000 0.945 128 R CB -0.100 30.223 30.300 0.039 0.000 0.845 128 R HN 0.003 nan 8.270 nan 0.000 0.430 129 R N 0.403 120.875 120.500 -0.045 0.000 2.083 129 R HA -0.203 4.137 4.340 -0.001 0.000 0.237 129 R C 2.262 178.524 176.300 -0.063 0.000 1.137 129 R CA 2.158 58.234 56.100 -0.039 0.000 0.951 129 R CB -0.100 30.184 30.300 -0.025 0.000 0.851 129 R HN 0.403 nan 8.270 nan 0.000 0.434 130 Q N -0.620 119.127 119.800 -0.088 0.000 2.119 130 Q HA -0.135 4.204 4.340 -0.001 0.000 0.201 130 Q C 2.243 178.166 176.000 -0.129 0.000 0.972 130 Q CA 1.478 57.220 55.803 -0.102 0.000 0.847 130 Q CB 0.044 28.719 28.738 -0.106 0.000 0.903 130 Q HN 0.312 nan 8.270 nan 0.000 0.433 131 R N 0.165 120.556 120.500 -0.182 0.000 2.075 131 R HA -0.068 4.271 4.340 -0.001 0.000 0.232 131 R C 2.324 178.566 176.300 -0.096 0.000 1.126 131 R CA 1.109 57.090 56.100 -0.198 0.000 0.963 131 R CB -0.182 29.876 30.300 -0.403 0.000 0.858 131 R HN 0.108 nan 8.270 nan 0.000 0.435 132 R N 1.319 121.776 120.500 -0.072 0.000 2.091 132 R HA -0.187 4.152 4.340 -0.001 0.000 0.238 132 R C 1.727 178.024 176.300 -0.006 0.000 1.136 132 R CA 1.854 57.946 56.100 -0.014 0.000 0.959 132 R CB -0.020 30.278 30.300 -0.004 0.000 0.856 132 R HN 0.300 nan 8.270 nan 0.000 0.437 133 E N -0.259 119.925 120.200 -0.026 0.000 2.077 133 E HA -0.191 4.158 4.350 -0.001 0.000 0.193 133 E C 1.972 178.556 176.600 -0.027 0.000 0.989 133 E CA 1.225 57.614 56.400 -0.018 0.000 0.800 133 E CB -0.130 29.550 29.700 -0.032 0.000 0.746 133 E HN 0.476 nan 8.360 nan 0.000 0.452 134 A N 0.885 123.663 122.820 -0.070 0.000 1.902 134 A HA -0.149 4.171 4.320 -0.001 0.000 0.217 134 A C 2.501 180.078 177.584 -0.011 0.000 1.181 134 A CA 1.193 53.170 52.037 -0.100 0.000 0.623 134 A CB -0.671 18.242 19.000 -0.146 0.000 0.818 134 A HN 0.119 nan 8.150 nan 0.000 0.443 135 V N 0.344 120.272 119.914 0.023 0.000 2.295 135 V HA -0.218 3.901 4.120 -0.001 0.000 0.246 135 V C 2.558 178.683 176.094 0.052 0.000 1.049 135 V CA 2.125 64.465 62.300 0.066 0.000 1.024 135 V CB -0.698 31.203 31.823 0.130 0.000 0.648 135 V HN 0.539 nan 8.190 nan 0.000 0.447 136 E N 0.211 120.442 120.200 0.051 0.000 2.110 136 E HA -0.221 4.128 4.350 -0.001 0.000 0.193 136 E C 2.245 178.870 176.600 0.041 0.000 0.988 136 E CA 1.144 57.578 56.400 0.055 0.000 0.804 136 E CB -0.199 29.537 29.700 0.060 0.000 0.745 136 E HN 0.612 nan 8.360 nan 0.000 0.458 137 K N 0.418 120.847 120.400 0.048 0.000 2.002 137 K HA -0.142 4.178 4.320 -0.001 0.000 0.209 137 K C 2.232 178.766 176.600 -0.110 0.000 1.048 137 K CA 1.002 57.303 56.287 0.024 0.000 0.930 137 K CB -0.222 32.393 32.500 0.190 0.000 0.714 137 K HN 0.004 nan 8.250 nan 0.000 0.438 138 I N 1.415 121.961 120.570 -0.041 0.000 2.315 138 I HA -0.195 3.974 4.170 -0.001 0.000 0.248 138 I C 1.770 177.836 176.117 -0.086 0.000 1.117 138 I CA 1.187 62.399 61.300 -0.147 0.000 1.404 138 I CB -0.026 37.854 38.000 -0.201 0.000 1.071 138 I HN 0.113 nan 8.210 nan 0.000 0.419 139 L N -0.206 121.006 121.223 -0.018 0.000 2.046 139 L HA -0.212 4.127 4.340 -0.001 0.000 0.208 139 L C 2.081 178.963 176.870 0.021 0.000 1.077 139 L CA 1.385 56.264 54.840 0.065 0.000 0.747 139 L CB -0.904 41.215 42.059 0.101 0.000 0.896 139 L HN 0.198 nan 8.230 nan 0.000 0.432 140 D N 0.236 120.612 120.400 -0.039 0.000 2.144 140 D HA -0.138 4.501 4.640 -0.001 0.000 0.199 140 D C 2.258 178.451 176.300 -0.177 0.000 0.984 140 D CA 1.171 55.142 54.000 -0.048 0.000 0.834 140 D CB -0.062 40.765 40.800 0.046 0.000 0.955 140 D HN 0.293 nan 8.370 nan 0.000 0.465 141 I N 0.857 121.183 120.570 -0.407 0.000 2.252 141 I HA -0.226 3.943 4.170 -0.001 0.000 0.245 141 I C 2.197 178.255 176.117 -0.098 0.000 1.102 141 I CA 0.744 61.806 61.300 -0.396 0.000 1.385 141 I CB -0.175 37.541 38.000 -0.475 0.000 1.064 141 I HN 0.024 nan 8.210 nan 0.000 0.414 142 N N 0.690 119.383 118.700 -0.012 0.000 2.069 142 N HA -0.209 4.530 4.740 -0.001 0.000 0.191 142 N C 1.942 177.467 175.510 0.025 0.000 1.031 142 N CA 1.341 54.433 53.050 0.070 0.000 0.852 142 N CB -0.210 38.427 38.487 0.249 0.000 1.018 142 N HN 0.170 nan 8.380 nan 0.000 0.423 143 L N 2.132 123.367 121.223 0.019 0.000 2.042 143 L HA -0.184 4.155 4.340 -0.001 0.000 0.210 143 L C 2.027 178.906 176.870 0.016 0.000 1.076 143 L CA 1.836 56.674 54.840 -0.003 0.000 0.749 143 L CB -0.876 41.183 42.059 -0.001 0.000 0.893 143 L HN 0.097 nan 8.230 nan 0.000 0.432 144 D N -0.397 120.030 120.400 0.045 0.000 2.087 144 D HA -0.213 4.426 4.640 -0.001 0.000 0.192 144 D C 2.147 178.488 176.300 0.069 0.000 0.993 144 D CA 1.828 55.881 54.000 0.089 0.000 0.828 144 D CB -0.037 40.864 40.800 0.170 0.000 0.968 144 D HN 0.315 nan 8.370 nan 0.000 0.448 145 I N 0.554 121.153 120.570 0.049 0.000 2.226 145 I HA -0.207 3.962 4.170 -0.001 0.000 0.245 145 I C 2.650 178.791 176.117 0.039 0.000 1.100 145 I CA 0.780 62.103 61.300 0.038 0.000 1.374 145 I CB -1.031 36.975 38.000 0.010 0.000 1.057 145 I HN 0.187 nan 8.210 nan 0.000 0.413 146 M N 0.142 119.759 119.600 0.027 0.000 2.159 146 M HA -0.178 4.301 4.480 -0.001 0.000 0.263 146 M C 2.426 178.808 176.300 0.137 0.000 1.063 146 M CA 1.543 56.873 55.300 0.049 0.000 1.110 146 M CB -0.396 32.194 32.600 -0.017 0.000 1.374 146 M HN 0.120 nan 8.290 nan 0.000 0.411 147 S N 0.614 116.367 115.700 0.089 0.000 2.382 147 S HA -0.078 4.391 4.470 -0.001 0.000 0.228 147 S C 2.066 176.765 174.600 0.165 0.000 1.027 147 S CA 1.267 59.527 58.200 0.100 0.000 0.991 147 S CB -0.357 62.858 63.200 0.025 0.000 0.823 147 S HN 0.575 nan 8.310 nan 0.000 0.469 148 A N 1.219 124.109 122.820 0.117 0.000 2.019 148 A HA -0.060 4.259 4.320 -0.001 0.000 0.219 148 A C 2.207 179.856 177.584 0.108 0.000 1.164 148 A CA 1.572 53.670 52.037 0.101 0.000 0.644 148 A CB -0.691 18.352 19.000 0.072 0.000 0.805 148 A HN 0.429 nan 8.150 nan 0.000 0.449 149 S N -1.569 114.201 115.700 0.118 0.000 2.442 149 S HA -0.110 4.359 4.470 -0.001 0.000 0.236 149 S C 1.182 175.777 174.600 -0.008 0.000 1.007 149 S CA 0.945 59.173 58.200 0.046 0.000 0.965 149 S CB -0.470 62.731 63.200 0.003 0.000 0.773 149 S HN 0.739 nan 8.310 nan 0.000 0.504 150 Y N 1.177 121.494 120.300 0.029 0.000 2.490 150 Y HA 0.228 4.777 4.550 -0.002 0.000 0.281 150 Y C 0.788 176.703 175.900 0.025 0.000 1.174 150 Y CA -0.013 58.102 58.100 0.025 0.000 1.295 150 Y CB 0.215 38.682 38.460 0.012 0.000 1.062 150 Y HN -0.036 nan 8.280 nan 0.000 0.522 151 R N 1.049 121.634 120.500 0.141 0.000 2.387 151 R HA 0.211 4.550 4.340 -0.001 0.000 0.314 151 R C -0.109 176.226 176.300 0.059 0.000 0.958 151 R CA -0.667 55.488 56.100 0.092 0.000 0.846 151 R CB 1.843 32.191 30.300 0.079 0.000 1.147 151 R HN 0.218 nan 8.270 nan 0.000 0.447 152 E N 0.000 120.229 120.200 0.048 0.000 2.725 152 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 152 E CA 0.000 56.420 56.400 0.033 0.000 0.976 152 E CB 0.000 29.718 29.700 0.030 0.000 0.812 152 E HN 0.000 nan 8.360 nan 0.000 0.440