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 1bsz_1_A DATA FIRST_RESID 1 DATA SEQUENCE SVLQVLHIPD ERLRKVAKPV EEVNAEIQRI VDDMFETMYA EEGIGLAATQ DATA SEQUENCE VDIHQRIIVI DVSENRDERL VLINPELLEK SGETGIEEGC LSIPEQRALV DATA SEQUENCE PRAEKVKIRA LDRDGKPFEL EADGLLAICI QHEMDHLVGK LFMDYLSPLK DATA SEQUENCE QQRIRQKVEK LDRLKARA 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.617 174.600 0.029 0.000 1.055 1 S CA 0.000 58.216 58.200 0.027 0.000 1.107 1 S CB 0.000 63.210 63.200 0.016 0.000 0.593 2 V N 3.105 123.035 119.914 0.026 0.000 2.406 2 V HA 0.394 4.514 4.120 -0.000 0.000 0.272 2 V C -0.054 176.044 176.094 0.008 0.000 1.043 2 V CA -0.367 61.947 62.300 0.023 0.000 0.915 2 V CB 0.498 32.339 31.823 0.030 0.000 0.988 2 V HN 0.669 nan 8.190 nan 0.000 0.466 3 L N 3.911 125.132 121.223 -0.003 0.000 2.399 3 L HA 0.486 4.826 4.340 -0.000 0.000 0.265 3 L C 0.412 177.271 176.870 -0.018 0.000 1.089 3 L CA -0.431 54.399 54.840 -0.016 0.000 0.802 3 L CB 0.839 42.879 42.059 -0.031 0.000 1.180 3 L HN 0.600 nan 8.230 nan 0.000 0.454 4 Q N 1.094 120.878 119.800 -0.026 0.000 2.304 4 Q HA 0.276 4.616 4.340 -0.000 0.000 0.260 4 Q C -1.191 174.786 176.000 -0.038 0.000 0.965 4 Q CA -0.510 55.272 55.803 -0.035 0.000 0.898 4 Q CB 1.378 30.088 28.738 -0.046 0.000 1.196 4 Q HN 0.433 nan 8.270 nan 0.000 0.402 5 V N 6.111 126.011 119.914 -0.024 0.000 2.432 5 V HA 0.194 4.314 4.120 -0.000 0.000 0.275 5 V C 0.366 176.461 176.094 0.002 0.000 1.043 5 V CA -0.464 61.840 62.300 0.006 0.000 0.925 5 V CB 0.905 32.767 31.823 0.066 0.000 0.985 5 V HN 0.756 nan 8.190 nan 0.000 0.466 6 L N 5.592 126.826 121.223 0.018 0.000 2.426 6 L HA 0.354 4.694 4.340 -0.000 0.000 0.271 6 L C 0.292 177.286 176.870 0.207 0.000 1.169 6 L CA -0.016 54.842 54.840 0.030 0.000 0.836 6 L CB 0.040 42.118 42.059 0.032 0.000 1.112 6 L HN 0.655 nan 8.230 nan 0.000 0.465 7 H N 2.037 121.111 119.070 0.007 0.000 2.573 7 H HA 0.416 4.972 4.556 -0.000 0.000 0.351 7 H C -0.095 175.236 175.328 0.005 0.000 1.163 7 H CA -1.233 54.821 56.048 0.010 0.000 1.205 7 H CB 2.103 31.872 29.762 0.012 0.000 1.605 7 H HN 0.525 nan 8.280 nan 0.000 0.525 8 I N 0.832 121.472 120.570 0.117 0.000 2.813 8 I HA 0.099 4.269 4.170 -0.000 0.000 0.287 8 I C -2.013 174.141 176.117 0.061 0.000 1.196 8 I CA -1.639 59.691 61.300 0.050 0.000 1.421 8 I CB 0.358 38.352 38.000 -0.009 0.000 1.365 8 I HN 0.441 nan 8.210 nan 0.000 0.591 9 P HA 0.150 nan 4.420 nan 0.000 0.221 9 P C -0.622 176.688 177.300 0.017 0.000 1.854 9 P CA -0.140 62.969 63.100 0.014 0.000 0.985 9 P CB -0.054 31.647 31.700 0.002 0.000 1.711 10 D N 1.672 122.091 120.400 0.031 0.000 2.450 10 D HA -0.061 4.579 4.640 -0.000 0.000 0.247 10 D C 1.252 177.564 176.300 0.020 0.000 1.162 10 D CA 0.362 54.378 54.000 0.026 0.000 0.879 10 D CB 1.229 42.052 40.800 0.038 0.000 1.163 10 D HN 0.300 nan 8.370 nan 0.000 0.472 11 E N 3.329 123.534 120.200 0.008 0.000 2.204 11 E HA -0.165 4.185 4.350 -0.000 0.000 0.194 11 E C 1.476 178.075 176.600 -0.003 0.000 0.989 11 E CA 0.821 57.218 56.400 -0.004 0.000 0.824 11 E CB -0.041 29.650 29.700 -0.015 0.000 0.756 11 E HN 0.387 nan 8.360 nan 0.000 0.477 12 R N 0.026 120.536 120.500 0.018 0.000 2.237 12 R HA -0.014 4.326 4.340 -0.000 0.000 0.219 12 R C 1.382 177.752 176.300 0.116 0.000 1.080 12 R CA 0.493 56.620 56.100 0.046 0.000 0.995 12 R CB -0.142 30.226 30.300 0.113 0.000 0.875 12 R HN 0.163 nan 8.270 nan 0.000 0.462 13 L N 0.726 121.999 121.223 0.083 0.000 2.376 13 L HA -0.054 4.286 4.340 -0.000 0.000 0.219 13 L C 1.708 178.624 176.870 0.076 0.000 1.133 13 L CA 1.501 56.399 54.840 0.096 0.000 0.816 13 L CB -0.301 41.804 42.059 0.076 0.000 0.933 13 L HN 0.082 nan 8.230 nan 0.000 0.449 14 R N -0.364 120.154 120.500 0.030 0.000 2.334 14 R HA 0.111 4.451 4.340 -0.000 0.000 0.216 14 R C 0.310 176.602 176.300 -0.013 0.000 0.905 14 R CA -0.133 55.969 56.100 0.003 0.000 1.064 14 R CB 0.092 30.380 30.300 -0.020 0.000 1.046 14 R HN 0.301 nan 8.270 nan 0.000 0.508 15 K N 1.522 121.904 120.400 -0.030 0.000 2.326 15 K HA 0.185 4.504 4.320 -0.000 0.000 0.275 15 K C -0.138 176.460 176.600 -0.004 0.000 1.018 15 K CA -0.162 56.070 56.287 -0.092 0.000 0.962 15 K CB 1.525 33.814 32.500 -0.353 0.000 0.953 15 K HN -0.226 nan 8.250 nan 0.000 0.475 16 V N 2.818 122.722 119.914 -0.017 0.000 2.406 16 V HA 0.187 4.307 4.120 -0.000 0.000 0.272 16 V C 0.341 176.459 176.094 0.040 0.000 1.043 16 V CA -0.670 61.640 62.300 0.017 0.000 0.915 16 V CB 0.967 32.790 31.823 -0.000 0.000 0.988 16 V HN 0.887 nan 8.190 nan 0.000 0.466 17 A N 6.219 129.083 122.820 0.074 0.000 2.407 17 A HA 0.448 4.768 4.320 -0.000 0.000 0.248 17 A C 0.324 177.939 177.584 0.052 0.000 1.082 17 A CA -0.363 51.727 52.037 0.090 0.000 0.785 17 A CB 0.242 19.291 19.000 0.082 0.000 1.020 17 A HN 0.825 nan 8.150 nan 0.000 0.489 18 K N 2.467 122.898 120.400 0.052 0.000 2.118 18 K HA 0.411 4.731 4.320 -0.000 0.000 0.267 18 K C -2.601 174.014 176.600 0.025 0.000 0.991 18 K CA -1.728 54.578 56.287 0.031 0.000 0.916 18 K CB 0.774 33.292 32.500 0.030 0.000 1.041 18 K HN 0.505 nan 8.250 nan 0.000 0.455 19 P HA 0.005 nan 4.420 nan 0.000 0.272 19 P C -0.227 177.081 177.300 0.012 0.000 1.223 19 P CA -0.343 62.764 63.100 0.012 0.000 0.784 19 P CB 0.541 32.245 31.700 0.007 0.000 0.923 20 V N 3.786 123.707 119.914 0.011 0.000 2.479 20 V HA -0.038 4.082 4.120 -0.000 0.000 0.281 20 V C 1.939 178.040 176.094 0.012 0.000 1.031 20 V CA 0.595 62.902 62.300 0.012 0.000 1.038 20 V CB -0.324 31.507 31.823 0.013 0.000 0.981 20 V HN 0.609 nan 8.190 nan 0.000 0.478 21 E N 3.197 123.405 120.200 0.012 0.000 2.072 21 E HA -0.087 4.263 4.350 -0.000 0.000 0.191 21 E C 0.815 177.423 176.600 0.013 0.000 0.985 21 E CA 0.958 57.365 56.400 0.011 0.000 0.801 21 E CB 0.387 30.094 29.700 0.011 0.000 0.750 21 E HN 0.797 nan 8.360 nan 0.000 0.452 22 E N -0.036 120.173 120.200 0.015 0.000 2.343 22 E HA 0.132 4.482 4.350 -0.000 0.000 0.286 22 E C -1.536 175.075 176.600 0.020 0.000 0.915 22 E CA -0.292 56.118 56.400 0.017 0.000 0.784 22 E CB 1.806 31.514 29.700 0.015 0.000 1.251 22 E HN -0.176 nan 8.360 nan 0.000 0.407 23 V N 5.525 125.454 119.914 0.025 0.000 2.352 23 V HA 0.129 4.249 4.120 -0.000 0.000 0.253 23 V C 0.116 176.226 176.094 0.026 0.000 1.083 23 V CA -0.126 62.192 62.300 0.029 0.000 0.993 23 V CB -0.908 30.939 31.823 0.039 0.000 1.111 23 V HN 0.579 nan 8.190 nan 0.000 0.490 24 N N 4.260 122.974 118.700 0.023 0.000 2.989 24 N HA 0.624 5.364 4.740 -0.000 0.000 0.338 24 N C 1.029 176.551 175.510 0.021 0.000 1.369 24 N CA -0.278 52.784 53.050 0.020 0.000 0.794 24 N CB 0.923 39.420 38.487 0.017 0.000 1.359 24 N HN 0.220 nan 8.380 nan 0.000 0.609 25 A N -0.884 121.948 122.820 0.019 0.000 2.019 25 A HA -0.174 4.146 4.320 -0.000 0.000 0.219 25 A C 1.863 179.458 177.584 0.019 0.000 1.164 25 A CA 1.602 53.651 52.037 0.019 0.000 0.644 25 A CB -1.022 17.988 19.000 0.017 0.000 0.805 25 A HN 0.838 nan 8.150 nan 0.000 0.449 26 E N -0.179 120.030 120.200 0.015 0.000 2.072 26 E HA -0.161 4.189 4.350 -0.000 0.000 0.191 26 E C 1.718 178.326 176.600 0.012 0.000 0.985 26 E CA 1.178 57.585 56.400 0.013 0.000 0.801 26 E CB -0.122 29.584 29.700 0.010 0.000 0.750 26 E HN 0.465 nan 8.360 nan 0.000 0.452 27 I N 1.402 121.981 120.570 0.015 0.000 2.226 27 I HA -0.242 3.928 4.170 -0.000 0.000 0.245 27 I C 2.374 178.504 176.117 0.021 0.000 1.100 27 I CA 1.383 62.691 61.300 0.014 0.000 1.374 27 I CB -1.172 36.838 38.000 0.018 0.000 1.057 27 I HN 0.256 nan 8.210 nan 0.000 0.413 28 Q N -0.001 119.818 119.800 0.030 0.000 2.167 28 Q HA -0.156 4.184 4.340 -0.000 0.000 0.202 28 Q C 2.348 178.376 176.000 0.046 0.000 0.970 28 Q CA 1.059 56.888 55.803 0.044 0.000 0.855 28 Q CB -0.039 28.725 28.738 0.043 0.000 0.911 28 Q HN 0.387 nan 8.270 nan 0.000 0.438 29 R N 0.406 120.925 120.500 0.032 0.000 2.083 29 R HA -0.124 4.216 4.340 -0.000 0.000 0.237 29 R C 2.117 178.432 176.300 0.025 0.000 1.137 29 R CA 1.418 57.536 56.100 0.030 0.000 0.951 29 R CB -0.282 30.030 30.300 0.020 0.000 0.851 29 R HN 0.239 nan 8.270 nan 0.000 0.434 30 I N -0.184 120.392 120.570 0.010 0.000 2.226 30 I HA -0.288 3.882 4.170 -0.000 0.000 0.245 30 I C 2.089 178.197 176.117 -0.016 0.000 1.100 30 I CA 1.145 62.439 61.300 -0.010 0.000 1.374 30 I CB -0.270 37.716 38.000 -0.023 0.000 1.057 30 I HN 0.013 nan 8.210 nan 0.000 0.413 31 V N 0.800 120.716 119.914 0.004 0.000 2.343 31 V HA -0.308 3.812 4.120 -0.000 0.000 0.247 31 V C 2.057 178.200 176.094 0.082 0.000 1.051 31 V CA 2.070 64.372 62.300 0.003 0.000 1.036 31 V CB -0.626 31.235 31.823 0.064 0.000 0.654 31 V HN 0.409 nan 8.190 nan 0.000 0.451 32 D N -0.237 120.241 120.400 0.130 0.000 2.144 32 D HA -0.137 4.503 4.640 -0.000 0.000 0.200 32 D C 1.907 178.292 176.300 0.142 0.000 0.978 32 D CA 1.222 55.332 54.000 0.183 0.000 0.833 32 D CB -0.320 40.552 40.800 0.121 0.000 0.961 32 D HN 0.413 nan 8.370 nan 0.000 0.470 33 D N -0.090 120.351 120.400 0.068 0.000 2.144 33 D HA -0.071 4.569 4.640 -0.000 0.000 0.200 33 D C 2.181 178.489 176.300 0.013 0.000 0.978 33 D CA 0.564 54.588 54.000 0.041 0.000 0.833 33 D CB -0.177 40.630 40.800 0.011 0.000 0.961 33 D HN 0.230 nan 8.370 nan 0.000 0.470 34 M N -0.581 118.993 119.600 -0.044 0.000 2.086 34 M HA -0.147 4.333 4.480 -0.000 0.000 0.261 34 M C 1.951 178.149 176.300 -0.171 0.000 1.067 34 M CA 1.125 56.340 55.300 -0.141 0.000 1.116 34 M CB -0.267 32.190 32.600 -0.239 0.000 1.348 34 M HN -0.050 nan 8.290 nan 0.000 0.407 35 F N 0.690 120.582 119.950 -0.096 0.000 2.126 35 F HA -0.237 4.290 4.527 0.000 0.000 0.299 35 F C 2.519 178.257 175.800 -0.104 0.000 1.096 35 F CA 1.920 59.804 58.000 -0.194 0.000 1.255 35 F CB -0.692 38.277 39.000 -0.052 0.000 0.997 35 F HN 0.253 nan 8.300 nan 0.000 0.479 36 E N -0.576 119.763 120.200 0.233 0.000 2.110 36 E HA -0.182 4.168 4.350 -0.000 0.000 0.193 36 E C 1.994 178.676 176.600 0.136 0.000 0.988 36 E CA 1.819 58.349 56.400 0.215 0.000 0.804 36 E CB -0.075 29.713 29.700 0.146 0.000 0.745 36 E HN 0.302 nan 8.360 nan 0.000 0.458 37 T N 1.008 115.595 114.554 0.054 0.000 2.737 37 T HA -0.164 4.186 4.350 -0.000 0.000 0.265 37 T C 1.792 176.497 174.700 0.009 0.000 1.038 37 T CA 1.340 63.454 62.100 0.022 0.000 1.144 37 T CB -0.219 68.638 68.868 -0.019 0.000 0.866 37 T HN 0.244 nan 8.240 nan 0.000 0.434 38 M N -0.037 119.524 119.600 -0.065 0.000 2.080 38 M HA -0.156 4.324 4.480 -0.000 0.000 0.260 38 M C 1.940 178.230 176.300 -0.017 0.000 1.068 38 M CA 1.855 57.087 55.300 -0.113 0.000 1.109 38 M CB -0.258 32.176 32.600 -0.275 0.000 1.342 38 M HN 0.246 nan 8.290 nan 0.000 0.405 39 Y N 0.217 120.570 120.300 0.089 0.000 2.145 39 Y HA -0.098 4.452 4.550 -0.000 0.000 0.286 39 Y C 2.709 178.637 175.900 0.047 0.000 1.145 39 Y CA 1.259 59.402 58.100 0.071 0.000 1.148 39 Y CB -1.515 36.991 38.460 0.076 0.000 0.981 39 Y HN 0.370 nan 8.280 nan 0.000 0.507 40 A N 0.192 123.137 122.820 0.208 0.000 1.903 40 A HA -0.247 4.073 4.320 -0.000 0.000 0.219 40 A C 1.946 179.585 177.584 0.092 0.000 1.191 40 A CA 2.250 54.359 52.037 0.120 0.000 0.638 40 A CB -0.595 18.459 19.000 0.090 0.000 0.823 40 A HN 0.350 nan 8.150 nan 0.000 0.451 41 E N -0.883 119.366 120.200 0.082 0.000 2.481 41 E HA 0.127 4.477 4.350 -0.000 0.000 0.195 41 E C -0.013 176.629 176.600 0.070 0.000 1.047 41 E CA 0.440 56.880 56.400 0.066 0.000 0.867 41 E CB -0.157 29.576 29.700 0.054 0.000 0.858 41 E HN 0.661 nan 8.360 nan 0.000 0.513 42 E N -1.089 119.169 120.200 0.097 0.000 2.416 42 E HA -0.169 4.181 4.350 -0.000 0.000 0.249 42 E C 0.314 176.959 176.600 0.075 0.000 1.124 42 E CA 0.266 56.729 56.400 0.106 0.000 0.732 42 E CB -1.635 28.112 29.700 0.078 0.000 1.286 42 E HN 0.318 nan 8.360 nan 0.000 0.394 43 G N 0.248 109.078 108.800 0.050 0.000 2.535 43 G HA2 0.558 4.518 3.960 -0.000 0.000 0.303 43 G HA3 0.558 4.518 3.960 -0.000 0.000 0.303 43 G C 0.908 175.815 174.900 0.011 0.000 1.237 43 G CA -0.161 44.947 45.100 0.015 0.000 0.986 43 G HN 0.278 nan 8.290 nan 0.000 0.494 44 I N -3.003 117.559 120.570 -0.014 0.000 4.288 44 I HA 0.489 4.659 4.170 -0.000 0.000 0.331 44 I C 0.707 176.802 176.117 -0.036 0.000 1.322 44 I CA -0.235 61.063 61.300 -0.004 0.000 1.149 44 I CB 0.782 38.785 38.000 0.004 0.000 1.112 44 I HN 0.488 nan 8.210 nan 0.000 0.403 45 G N 1.811 110.571 108.800 -0.066 0.000 2.706 45 G HA2 0.676 4.636 3.960 -0.000 0.000 0.297 45 G HA3 0.676 4.636 3.960 -0.000 0.000 0.297 45 G C -2.155 172.697 174.900 -0.080 0.000 1.403 45 G CA -0.472 44.586 45.100 -0.070 0.000 0.954 45 G HN 0.028 nan 8.290 nan 0.000 0.500 46 L N 0.917 122.071 121.223 -0.115 0.000 2.482 46 L HA 0.845 5.185 4.340 -0.000 0.000 0.263 46 L C -0.056 176.737 176.870 -0.127 0.000 0.957 46 L CA -0.518 54.241 54.840 -0.135 0.000 0.836 46 L CB 2.023 43.967 42.059 -0.192 0.000 1.324 46 L HN 0.955 nan 8.230 nan 0.000 0.406 47 A N 2.894 125.628 122.820 -0.142 0.000 2.312 47 A HA 0.756 5.076 4.320 -0.000 0.000 0.328 47 A C 0.998 178.493 177.584 -0.149 0.000 1.158 47 A CA 0.053 52.026 52.037 -0.107 0.000 0.821 47 A CB 1.278 20.256 19.000 -0.037 0.000 1.170 47 A HN 1.181 nan 8.150 nan 0.000 0.490 48 A N 0.948 123.696 122.820 -0.119 0.000 1.948 48 A HA -0.140 4.180 4.320 -0.000 0.000 0.220 48 A C 2.223 179.691 177.584 -0.193 0.000 1.177 48 A CA 2.788 54.740 52.037 -0.142 0.000 0.636 48 A CB -1.108 17.825 19.000 -0.112 0.000 0.815 48 A HN 1.501 nan 8.150 nan 0.000 0.449 49 T N -1.542 112.916 114.554 -0.160 0.000 2.962 49 T HA -0.143 4.207 4.350 -0.000 0.000 0.270 49 T C 1.785 176.398 174.700 -0.146 0.000 1.088 49 T CA 1.613 63.605 62.100 -0.180 0.000 1.127 49 T CB -0.397 68.504 68.868 0.055 0.000 0.883 49 T HN 0.643 nan 8.240 nan 0.000 0.493 50 Q N 0.521 120.214 119.800 -0.179 0.000 2.224 50 Q HA 0.027 4.367 4.340 -0.000 0.000 0.203 50 Q C 1.996 177.933 176.000 -0.106 0.000 0.970 50 Q CA 1.429 57.138 55.803 -0.157 0.000 0.865 50 Q CB -0.042 28.551 28.738 -0.242 0.000 0.922 50 Q HN 0.688 nan 8.270 nan 0.000 0.445 51 V N -2.376 117.458 119.914 -0.134 0.000 3.249 51 V HA 0.175 4.295 4.120 -0.000 0.000 0.338 51 V C -0.173 175.837 176.094 -0.141 0.000 1.363 51 V CA 0.350 62.583 62.300 -0.111 0.000 1.205 51 V CB -0.214 31.547 31.823 -0.104 0.000 1.164 51 V HN 0.242 nan 8.190 nan 0.000 0.458 52 D N 0.236 120.521 120.400 -0.192 0.000 2.870 52 D HA -0.222 4.418 4.640 -0.000 0.000 0.228 52 D C -0.290 175.744 176.300 -0.443 0.000 1.147 52 D CA 1.035 54.889 54.000 -0.244 0.000 0.757 52 D CB -1.447 39.334 40.800 -0.031 0.000 1.091 52 D HN 0.709 nan 8.370 nan 0.000 0.429 53 I N 1.176 121.425 120.570 -0.535 0.000 2.382 53 I HA 0.181 4.351 4.170 -0.000 0.000 0.286 53 I C 0.287 176.105 176.117 -0.497 0.000 1.002 53 I CA -0.789 60.273 61.300 -0.396 0.000 1.135 53 I CB 1.448 39.333 38.000 -0.192 0.000 1.288 53 I HN 0.045 nan 8.210 nan 0.000 0.448 54 H N 6.562 125.625 119.070 -0.012 0.000 2.483 54 H HA 0.353 4.909 4.556 -0.000 0.000 0.224 54 H C -0.530 174.795 175.328 -0.005 0.000 1.690 54 H CA -0.120 55.923 56.048 -0.008 0.000 1.217 54 H CB 0.220 29.978 29.762 -0.005 0.000 1.619 54 H HN 0.583 nan 8.280 nan 0.000 0.528 55 Q N 0.391 120.199 119.800 0.013 0.000 2.458 55 Q HA 0.431 4.771 4.340 -0.000 0.000 0.282 55 Q C 0.009 176.013 176.000 0.006 0.000 1.106 55 Q CA -1.099 54.714 55.803 0.017 0.000 0.814 55 Q CB 2.389 31.128 28.738 0.002 0.000 1.425 55 Q HN 0.293 nan 8.270 nan 0.000 0.437 56 R N 1.276 121.783 120.500 0.012 0.000 3.710 56 R HA 0.299 4.639 4.340 -0.000 0.000 0.201 56 R C -0.571 175.729 176.300 0.001 0.000 1.641 56 R CA 0.232 56.338 56.100 0.011 0.000 1.390 56 R CB -0.615 29.693 30.300 0.012 0.000 1.341 56 R HN 0.373 nan 8.270 nan 0.000 0.728 57 I N 2.259 122.821 120.570 -0.013 0.000 2.498 57 I HA 0.435 4.605 4.170 -0.000 0.000 0.290 57 I C -0.292 175.797 176.117 -0.046 0.000 1.032 57 I CA -0.783 60.501 61.300 -0.027 0.000 1.073 57 I CB 2.032 40.005 38.000 -0.045 0.000 1.251 57 I HN 0.184 nan 8.210 nan 0.000 0.426 58 I N 6.173 126.716 120.570 -0.045 0.000 2.647 58 I HA 0.495 4.665 4.170 -0.000 0.000 0.295 58 I C -0.761 175.275 176.117 -0.134 0.000 1.078 58 I CA -0.986 60.273 61.300 -0.069 0.000 1.048 58 I CB 2.476 40.475 38.000 -0.003 0.000 1.239 58 I HN 0.277 nan 8.210 nan 0.000 0.421 59 V N 4.080 123.834 119.914 -0.267 0.000 2.680 59 V HA 0.737 4.857 4.120 -0.000 0.000 0.309 59 V C -0.680 175.249 176.094 -0.275 0.000 1.052 59 V CA -0.531 61.478 62.300 -0.484 0.000 0.908 59 V CB 1.991 33.035 31.823 -1.298 0.000 1.001 59 V HN 0.589 nan 8.190 nan 0.000 0.431 60 I N 2.749 123.278 120.570 -0.068 0.000 2.656 60 I HA 0.633 4.803 4.170 -0.000 0.000 0.292 60 I C -1.634 174.607 176.117 0.207 0.000 1.144 60 I CA -0.155 61.172 61.300 0.045 0.000 1.038 60 I CB 2.440 40.476 38.000 0.060 0.000 1.244 60 I HN 0.763 nan 8.210 nan 0.000 0.420 61 D N 4.342 124.839 120.400 0.163 0.000 2.470 61 D HA 0.196 4.836 4.640 -0.000 0.000 0.233 61 D C 0.115 176.504 176.300 0.149 0.000 1.372 61 D CA -0.275 53.848 54.000 0.205 0.000 0.994 61 D CB 2.253 43.258 40.800 0.340 0.000 1.377 61 D HN 0.329 nan 8.370 nan 0.000 0.586 62 V N 1.736 121.711 119.914 0.102 0.000 3.608 62 V HA 0.212 4.332 4.120 -0.000 0.000 0.269 62 V C 0.956 177.091 176.094 0.067 0.000 1.245 62 V CA 0.586 62.927 62.300 0.068 0.000 1.138 62 V CB -0.461 31.386 31.823 0.040 0.000 0.841 62 V HN 0.446 nan 8.190 nan 0.000 0.451 63 S N -0.034 115.715 115.700 0.082 0.000 2.593 63 S HA 0.226 4.696 4.470 -0.000 0.000 0.269 63 S C 0.969 175.596 174.600 0.045 0.000 1.334 63 S CA 0.513 58.744 58.200 0.051 0.000 1.015 63 S CB 1.568 64.791 63.200 0.038 0.000 0.912 63 S HN 0.589 nan 8.310 nan 0.000 0.541 64 E N 1.587 121.796 120.200 0.016 0.000 2.086 64 E HA -0.047 4.303 4.350 -0.000 0.000 0.190 64 E C 1.036 177.624 176.600 -0.020 0.000 0.975 64 E CA 0.691 57.093 56.400 0.004 0.000 0.813 64 E CB -0.156 29.542 29.700 -0.002 0.000 0.768 64 E HN 0.850 nan 8.360 nan 0.000 0.457 65 N N 0.856 119.537 118.700 -0.033 0.000 2.346 65 N HA 0.042 4.782 4.740 -0.000 0.000 0.225 65 N C -0.698 174.747 175.510 -0.108 0.000 1.144 65 N CA -0.278 52.734 53.050 -0.064 0.000 0.837 65 N CB 0.320 38.774 38.487 -0.055 0.000 1.069 65 N HN -0.015 nan 8.380 nan 0.000 0.487 66 R N 1.855 122.290 120.500 -0.107 0.000 3.266 66 R HA -0.161 4.179 4.340 -0.000 0.000 0.245 66 R C -0.419 175.774 176.300 -0.179 0.000 0.941 66 R CA 0.796 56.771 56.100 -0.209 0.000 0.638 66 R CB -2.233 27.680 30.300 -0.645 0.000 1.019 66 R HN 0.658 nan 8.270 nan 0.000 0.462 67 D N -1.221 119.135 120.400 -0.074 0.000 2.712 67 D HA 0.033 4.673 4.640 -0.000 0.000 0.300 67 D C -0.351 175.919 176.300 -0.051 0.000 1.521 67 D CA -0.348 53.602 54.000 -0.082 0.000 0.790 67 D CB 0.617 41.367 40.800 -0.083 0.000 1.155 67 D HN 0.185 nan 8.370 nan 0.000 0.456 68 E N 1.329 121.521 120.200 -0.013 0.000 3.898 68 E HA 0.226 4.576 4.350 -0.000 0.000 0.219 68 E C -0.392 176.224 176.600 0.026 0.000 1.207 68 E CA -0.440 55.959 56.400 -0.000 0.000 1.240 68 E CB 1.185 30.898 29.700 0.021 0.000 1.239 68 E HN 0.155 nan 8.360 nan 0.000 0.422 69 R N 1.090 121.560 120.500 -0.051 0.000 2.401 69 R HA 0.229 4.569 4.340 -0.000 0.000 0.299 69 R C -0.166 176.212 176.300 0.131 0.000 1.064 69 R CA -0.169 55.889 56.100 -0.070 0.000 1.000 69 R CB 0.413 30.351 30.300 -0.604 0.000 0.973 69 R HN 0.106 nan 8.270 nan 0.000 0.438 70 L N 4.164 125.577 121.223 0.317 0.000 2.325 70 L HA 0.418 4.758 4.340 -0.000 0.000 0.281 70 L C -1.206 175.829 176.870 0.275 0.000 1.004 70 L CA -0.571 54.403 54.840 0.223 0.000 0.823 70 L CB 2.003 44.154 42.059 0.154 0.000 1.236 70 L HN 0.301 nan 8.230 nan 0.000 0.415 71 V N 6.512 126.561 119.914 0.225 0.000 2.448 71 V HA 0.480 4.599 4.120 -0.000 0.000 0.295 71 V C -0.302 175.944 176.094 0.253 0.000 1.025 71 V CA -0.507 61.905 62.300 0.187 0.000 0.859 71 V CB 1.611 33.550 31.823 0.193 0.000 0.988 71 V HN 0.587 nan 8.190 nan 0.000 0.431 72 L N 6.500 127.823 121.223 0.167 0.000 2.316 72 L HA 0.627 4.967 4.340 -0.000 0.000 0.280 72 L C -0.724 176.189 176.870 0.070 0.000 1.006 72 L CA -0.251 54.678 54.840 0.150 0.000 0.836 72 L CB 1.542 43.654 42.059 0.089 0.000 1.221 72 L HN 0.466 nan 8.230 nan 0.000 0.418 73 I N 3.793 124.406 120.570 0.072 0.000 2.404 73 I HA 0.324 4.494 4.170 -0.000 0.000 0.293 73 I C -0.182 175.937 176.117 0.003 0.000 0.992 73 I CA -0.575 60.746 61.300 0.036 0.000 1.149 73 I CB 1.521 39.554 38.000 0.055 0.000 1.315 73 I HN 0.616 nan 8.210 nan 0.000 0.446 74 N N 4.006 122.704 118.700 -0.004 0.000 2.714 74 N HA -0.123 4.617 4.740 -0.000 0.000 0.253 74 N C -2.425 173.060 175.510 -0.042 0.000 1.024 74 N CA 0.253 53.293 53.050 -0.016 0.000 0.726 74 N CB -1.321 37.157 38.487 -0.014 0.000 0.908 74 N HN 0.374 nan 8.380 nan 0.000 0.542 75 P HA 0.117 nan 4.420 nan 0.000 0.275 75 P C -0.131 177.136 177.300 -0.055 0.000 1.228 75 P CA 0.279 63.336 63.100 -0.070 0.000 0.786 75 P CB 0.826 32.501 31.700 -0.041 0.000 0.927 76 E N 2.012 122.169 120.200 -0.073 0.000 2.256 76 E HA 0.415 4.765 4.350 -0.000 0.000 0.268 76 E C -1.347 175.226 176.600 -0.046 0.000 0.877 76 E CA -1.220 55.151 56.400 -0.048 0.000 0.757 76 E CB 1.309 30.982 29.700 -0.046 0.000 1.183 76 E HN 0.150 nan 8.360 nan 0.000 0.418 77 L N 5.084 126.292 121.223 -0.025 0.000 2.369 77 L HA 0.190 4.530 4.340 -0.000 0.000 0.279 77 L C -0.107 176.752 176.870 -0.017 0.000 1.108 77 L CA 0.146 54.975 54.840 -0.018 0.000 0.852 77 L CB 0.417 42.473 42.059 -0.005 0.000 1.169 77 L HN 0.891 nan 8.230 nan 0.000 0.452 78 L N 3.240 124.451 121.223 -0.020 0.000 2.221 78 L HA 0.299 4.639 4.340 -0.000 0.000 0.202 78 L C 0.380 177.245 176.870 -0.008 0.000 1.074 78 L CA 0.378 55.209 54.840 -0.016 0.000 0.795 78 L CB -0.028 42.020 42.059 -0.020 0.000 0.960 78 L HN 0.616 nan 8.230 nan 0.000 0.458 79 E N -0.092 120.105 120.200 -0.005 0.000 2.390 79 E HA 0.458 4.808 4.350 -0.000 0.000 0.277 79 E C -1.301 175.300 176.600 0.002 0.000 0.939 79 E CA -0.763 55.637 56.400 -0.001 0.000 0.769 79 E CB 2.575 32.275 29.700 0.001 0.000 1.251 79 E HN 0.022 nan 8.360 nan 0.000 0.450 80 K N -0.590 119.811 120.400 0.003 0.000 2.532 80 K HA 0.770 5.090 4.320 -0.000 0.000 0.265 80 K C -1.237 175.366 176.600 0.004 0.000 0.948 80 K CA -0.857 55.433 56.287 0.004 0.000 0.842 80 K CB 2.120 34.623 32.500 0.005 0.000 1.392 80 K HN 0.533 nan 8.250 nan 0.000 0.436 81 S N 0.005 115.707 115.700 0.003 0.000 2.565 81 S HA 0.838 5.308 4.470 -0.000 0.000 0.269 81 S C 0.040 174.640 174.600 0.000 0.000 1.153 81 S CA -0.194 58.007 58.200 0.002 0.000 0.835 81 S CB 1.168 64.369 63.200 0.002 0.000 1.122 81 S HN 1.788 nan 8.310 nan 0.000 0.462 82 G N 0.556 109.356 108.800 -0.000 0.000 2.796 82 G HA2 0.300 4.260 3.960 -0.000 0.000 0.571 82 G HA3 0.300 4.260 3.960 -0.000 0.000 0.571 82 G C -1.051 173.846 174.900 -0.005 0.000 1.370 82 G CA -0.040 45.058 45.100 -0.003 0.000 0.856 82 G HN 1.846 nan 8.290 nan 0.000 0.538 83 E N -0.778 119.417 120.200 -0.008 0.000 2.321 83 E HA 0.709 5.059 4.350 -0.000 0.000 0.281 83 E C -0.257 176.332 176.600 -0.019 0.000 0.910 83 E CA -0.078 56.313 56.400 -0.014 0.000 0.770 83 E CB 1.348 31.042 29.700 -0.010 0.000 1.225 83 E HN 1.381 nan 8.360 nan 0.000 0.417 84 T N -0.454 114.083 114.554 -0.028 0.000 2.669 84 T HA 0.933 5.283 4.350 -0.000 0.000 0.283 84 T C 0.027 174.699 174.700 -0.047 0.000 1.019 84 T CA -0.770 61.311 62.100 -0.033 0.000 1.039 84 T CB 1.857 70.705 68.868 -0.032 0.000 1.374 84 T HN 0.884 nan 8.240 nan 0.000 0.523 85 G N 0.449 109.219 108.800 -0.050 0.000 2.476 85 G HA2 0.523 4.483 3.960 -0.000 0.000 0.309 85 G HA3 0.523 4.483 3.960 -0.000 0.000 0.309 85 G C -1.220 173.642 174.900 -0.063 0.000 1.575 85 G CA -0.788 44.273 45.100 -0.066 0.000 0.913 85 G HN 1.130 nan 8.290 nan 0.000 0.623 86 I N -1.963 118.559 120.570 -0.080 0.000 3.067 86 I HA 0.734 4.904 4.170 -0.000 0.000 0.312 86 I C -0.268 175.779 176.117 -0.116 0.000 1.073 86 I CA -1.387 59.864 61.300 -0.082 0.000 1.016 86 I CB 2.336 40.290 38.000 -0.076 0.000 1.227 86 I HN 0.397 nan 8.210 nan 0.000 0.456 87 E N 2.701 122.833 120.200 -0.114 0.000 2.159 87 E HA 0.136 4.486 4.350 -0.000 0.000 0.272 87 E C -0.861 175.605 176.600 -0.222 0.000 1.138 87 E CA -0.036 56.271 56.400 -0.156 0.000 0.915 87 E CB 0.411 30.047 29.700 -0.107 0.000 1.028 87 E HN 0.468 nan 8.360 nan 0.000 0.423 88 E N 1.560 121.538 120.200 -0.371 0.000 2.319 88 E HA 0.396 4.746 4.350 -0.000 0.000 0.268 88 E C 0.247 176.521 176.600 -0.543 0.000 1.050 88 E CA -0.554 55.588 56.400 -0.431 0.000 0.878 88 E CB 1.415 30.852 29.700 -0.438 0.000 1.066 88 E HN 0.508 nan 8.360 nan 0.000 0.406 89 G N 0.014 108.655 108.800 -0.266 0.000 3.016 89 G HA2 0.570 4.530 3.960 -0.000 0.000 0.270 89 G HA3 0.570 4.530 3.960 -0.000 0.000 0.270 89 G C -1.378 173.635 174.900 0.189 0.000 1.352 89 G CA -0.411 44.657 45.100 -0.054 0.000 1.060 89 G HN 0.612 nan 8.290 nan 0.000 0.538 90 C N -0.626 118.842 119.300 0.280 0.000 3.218 90 C HA 0.307 4.767 4.460 -0.000 0.000 0.420 90 C C 1.225 176.325 174.990 0.183 0.000 0.987 90 C CA -0.651 58.574 59.018 0.345 0.000 1.196 90 C CB 0.011 28.108 27.740 0.596 0.000 1.576 90 C HN 0.711 nan 8.230 nan 0.000 0.594 91 L N 2.957 124.253 121.223 0.121 0.000 2.275 91 L HA -0.006 4.334 4.340 -0.000 0.000 0.215 91 L C 2.235 179.114 176.870 0.015 0.000 1.119 91 L CA 1.410 56.283 54.840 0.056 0.000 0.790 91 L CB -0.208 41.883 42.059 0.053 0.000 0.919 91 L HN 0.773 nan 8.230 nan 0.000 0.443 92 S N -0.322 115.413 115.700 0.059 0.000 2.522 92 S HA 0.184 4.654 4.470 -0.000 0.000 0.227 92 S C 1.020 175.570 174.600 -0.084 0.000 0.986 92 S CA 0.497 58.724 58.200 0.045 0.000 0.929 92 S CB 0.065 63.326 63.200 0.102 0.000 0.769 92 S HN 0.269 nan 8.310 nan 0.000 0.529 93 I N 2.203 122.739 120.570 -0.055 0.000 2.833 93 I HA 0.269 4.439 4.170 -0.000 0.000 0.286 93 I C -2.968 173.119 176.117 -0.049 0.000 1.287 93 I CA -2.329 58.931 61.300 -0.067 0.000 1.046 93 I CB 1.079 39.055 38.000 -0.041 0.000 1.612 93 I HN -0.229 nan 8.210 nan 0.000 0.585 94 P HA -0.024 nan 4.420 nan 0.000 0.258 94 P C 0.291 177.577 177.300 -0.023 0.000 1.172 94 P CA 0.786 63.808 63.100 -0.130 0.000 0.762 94 P CB 0.272 31.847 31.700 -0.210 0.000 0.764 95 E N -0.688 119.521 120.200 0.014 0.000 3.673 95 E HA -0.234 4.116 4.350 -0.000 0.000 0.309 95 E C -0.131 176.501 176.600 0.052 0.000 0.819 95 E CA 0.723 57.141 56.400 0.029 0.000 1.111 95 E CB -0.777 28.934 29.700 0.019 0.000 1.561 95 E HN 0.546 nan 8.360 nan 0.000 0.450 96 Q N 0.425 120.281 119.800 0.093 0.000 2.245 96 Q HA 0.574 4.914 4.340 -0.000 0.000 0.256 96 Q C -0.102 176.014 176.000 0.193 0.000 0.942 96 Q CA -0.027 55.863 55.803 0.146 0.000 0.896 96 Q CB 1.650 30.494 28.738 0.176 0.000 1.272 96 Q HN 0.144 nan 8.270 nan 0.000 0.442 97 R N 0.217 120.786 120.500 0.116 0.000 2.744 97 R HA 0.900 5.240 4.340 -0.000 0.000 0.279 97 R C -1.265 175.024 176.300 -0.018 0.000 0.977 97 R CA -0.755 55.329 56.100 -0.026 0.000 0.906 97 R CB 2.268 32.530 30.300 -0.063 0.000 1.197 97 R HN 0.709 nan 8.270 nan 0.000 0.463 98 A N 2.232 124.936 122.820 -0.193 0.000 2.566 98 A HA 0.370 4.690 4.320 -0.000 0.000 0.297 98 A C -1.603 175.886 177.584 -0.157 0.000 1.059 98 A CA -0.710 51.290 52.037 -0.062 0.000 0.691 98 A CB 1.373 20.478 19.000 0.175 0.000 1.282 98 A HN 0.694 nan 8.150 nan 0.000 0.401 99 L N 2.207 123.387 121.223 -0.072 0.000 2.410 99 L HA 0.622 4.962 4.340 -0.000 0.000 0.273 99 L C -0.987 175.848 176.870 -0.058 0.000 1.152 99 L CA -0.132 54.660 54.840 -0.080 0.000 0.855 99 L CB 0.780 42.811 42.059 -0.047 0.000 1.129 99 L HN 0.518 nan 8.230 nan 0.000 0.463 100 V N 6.032 125.881 119.914 -0.108 0.000 2.709 100 V HA 0.448 4.568 4.120 -0.000 0.000 0.308 100 V C -2.250 173.728 176.094 -0.193 0.000 1.062 100 V CA -1.519 60.690 62.300 -0.152 0.000 0.901 100 V CB 2.235 33.931 31.823 -0.212 0.000 1.003 100 V HN 0.716 nan 8.190 nan 0.000 0.425 101 P HA 0.438 nan 4.420 nan 0.000 0.276 101 P C -0.873 176.311 177.300 -0.193 0.000 1.243 101 P CA -0.318 62.698 63.100 -0.140 0.000 0.768 101 P CB 0.539 32.203 31.700 -0.060 0.000 0.856 102 R N 1.655 122.083 120.500 -0.120 0.000 2.867 102 R HA 0.733 5.073 4.340 -0.000 0.000 0.268 102 R C -0.470 175.801 176.300 -0.048 0.000 1.014 102 R CA -1.211 54.831 56.100 -0.097 0.000 0.946 102 R CB 1.791 32.038 30.300 -0.088 0.000 1.208 102 R HN 0.461 nan 8.270 nan 0.000 0.477 103 A N 0.630 123.433 122.820 -0.029 0.000 2.445 103 A HA 0.076 4.396 4.320 -0.000 0.000 0.242 103 A C 1.148 178.723 177.584 -0.015 0.000 1.075 103 A CA 0.043 52.071 52.037 -0.015 0.000 0.777 103 A CB 0.304 19.301 19.000 -0.004 0.000 1.013 103 A HN 0.878 nan 8.150 nan 0.000 0.493 104 E N 0.324 120.517 120.200 -0.011 0.000 2.076 104 E HA -0.058 4.292 4.350 -0.000 0.000 0.190 104 E C 0.393 176.991 176.600 -0.004 0.000 0.979 104 E CA 1.045 57.439 56.400 -0.010 0.000 0.807 104 E CB 0.087 29.782 29.700 -0.008 0.000 0.761 104 E HN 0.493 nan 8.360 nan 0.000 0.454 105 K N 0.241 120.641 120.400 -0.000 0.000 2.316 105 K HA 0.431 4.751 4.320 -0.000 0.000 0.251 105 K C -1.717 174.886 176.600 0.006 0.000 0.934 105 K CA -0.844 55.445 56.287 0.004 0.000 0.802 105 K CB 2.116 34.619 32.500 0.005 0.000 1.171 105 K HN -0.052 nan 8.250 nan 0.000 0.426 106 V N 3.609 123.529 119.914 0.010 0.000 2.841 106 V HA 0.538 4.658 4.120 -0.000 0.000 0.310 106 V C -1.354 174.747 176.094 0.012 0.000 1.090 106 V CA -0.869 61.437 62.300 0.010 0.000 0.930 106 V CB 2.281 34.111 31.823 0.012 0.000 1.014 106 V HN 0.818 nan 8.190 nan 0.000 0.425 107 K N 5.422 125.826 120.400 0.006 0.000 2.463 107 K HA 0.709 5.029 4.320 -0.000 0.000 0.255 107 K C -1.254 175.338 176.600 -0.013 0.000 0.942 107 K CA -0.513 55.776 56.287 0.003 0.000 0.814 107 K CB 1.665 34.167 32.500 0.003 0.000 1.122 107 K HN 0.705 nan 8.250 nan 0.000 0.425 108 I N -0.278 120.276 120.570 -0.026 0.000 2.846 108 I HA 0.630 4.800 4.170 -0.000 0.000 0.307 108 I C -0.979 175.058 176.117 -0.133 0.000 1.053 108 I CA -1.141 60.118 61.300 -0.068 0.000 1.050 108 I CB 2.133 40.091 38.000 -0.069 0.000 1.239 108 I HN 0.493 nan 8.210 nan 0.000 0.439 109 R N 2.870 123.266 120.500 -0.173 0.000 2.599 109 R HA 0.909 5.249 4.340 -0.000 0.000 0.295 109 R C -1.287 174.801 176.300 -0.353 0.000 0.963 109 R CA -0.471 55.476 56.100 -0.256 0.000 0.883 109 R CB 1.905 32.120 30.300 -0.143 0.000 1.171 109 R HN 1.054 nan 8.270 nan 0.000 0.450 110 A N 3.890 126.333 122.820 -0.627 0.000 2.588 110 A HA 0.562 4.882 4.320 -0.000 0.000 0.290 110 A C -1.694 175.643 177.584 -0.413 0.000 1.136 110 A CA -0.817 50.903 52.037 -0.528 0.000 0.681 110 A CB 1.205 19.863 19.000 -0.569 0.000 1.282 110 A HN 0.578 nan 8.150 nan 0.000 0.421 111 L N 1.327 122.507 121.223 -0.072 0.000 2.334 111 L HA 0.459 4.799 4.340 -0.000 0.000 0.275 111 L C -0.042 177.059 176.870 0.384 0.000 1.036 111 L CA -0.991 53.940 54.840 0.152 0.000 0.807 111 L CB 1.372 43.484 42.059 0.088 0.000 1.231 111 L HN 0.950 nan 8.230 nan 0.000 0.438 112 D N 0.834 121.488 120.400 0.423 0.000 2.478 112 D HA 0.081 4.721 4.640 -0.000 0.000 0.274 112 D C 0.937 177.326 176.300 0.148 0.000 1.234 112 D CA -0.558 53.601 54.000 0.266 0.000 1.069 112 D CB 0.513 41.337 40.800 0.038 0.000 1.113 112 D HN 0.368 nan 8.370 nan 0.000 0.571 113 R N -0.969 119.592 120.500 0.102 0.000 2.193 113 R HA -0.103 4.237 4.340 -0.000 0.000 0.229 113 R C 0.400 176.740 176.300 0.066 0.000 1.110 113 R CA 1.165 57.318 56.100 0.088 0.000 0.988 113 R CB -0.039 30.314 30.300 0.089 0.000 0.871 113 R HN 0.407 nan 8.270 nan 0.000 0.458 114 D N -1.404 119.031 120.400 0.058 0.000 2.339 114 D HA 0.092 4.732 4.640 -0.000 0.000 0.217 114 D C 0.896 177.229 176.300 0.054 0.000 1.050 114 D CA 0.977 55.005 54.000 0.047 0.000 0.856 114 D CB 0.884 41.704 40.800 0.033 0.000 0.922 114 D HN 0.474 nan 8.370 nan 0.000 0.518 115 G N 1.185 110.029 108.800 0.073 0.000 2.157 115 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.248 115 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.248 115 G C 0.474 175.422 174.900 0.080 0.000 0.979 115 G CA -0.197 44.945 45.100 0.071 0.000 0.650 115 G HN 0.132 nan 8.290 nan 0.000 0.529 116 K N 1.119 121.578 120.400 0.098 0.000 2.205 116 K HA 0.455 4.775 4.320 -0.000 0.000 0.279 116 K C -2.374 174.336 176.600 0.182 0.000 1.027 116 K CA -1.845 54.507 56.287 0.108 0.000 0.932 116 K CB 1.271 33.823 32.500 0.086 0.000 1.032 116 K HN 0.074 nan 8.250 nan 0.000 0.466 117 P HA 0.198 nan 4.420 nan 0.000 0.274 117 P C -0.938 176.521 177.300 0.264 0.000 1.231 117 P CA -0.112 63.070 63.100 0.137 0.000 0.790 117 P CB 0.324 32.057 31.700 0.055 0.000 0.951 118 F N -1.928 118.032 119.950 0.017 0.000 2.678 118 F HA 0.582 5.109 4.527 0.000 0.000 0.308 118 F C -1.059 174.750 175.800 0.016 0.000 1.118 118 F CA -1.123 56.887 58.000 0.017 0.000 0.959 118 F CB 1.328 40.339 39.000 0.019 0.000 1.305 118 F HN 0.156 nan 8.300 nan 0.000 0.443 119 E N 1.915 122.206 120.200 0.153 0.000 2.212 119 E HA 0.672 5.022 4.350 -0.000 0.000 0.270 119 E C -1.837 174.871 176.600 0.181 0.000 0.956 119 E CA -1.224 55.204 56.400 0.045 0.000 0.825 119 E CB 2.854 32.574 29.700 0.035 0.000 1.167 119 E HN 0.653 nan 8.360 nan 0.000 0.400 120 L N 1.485 122.772 121.223 0.106 0.000 2.476 120 L HA 0.294 4.634 4.340 -0.000 0.000 0.269 120 L C -1.243 175.672 176.870 0.076 0.000 0.965 120 L CA -0.196 54.735 54.840 0.152 0.000 0.845 120 L CB 1.864 44.076 42.059 0.255 0.000 1.259 120 L HN 0.451 nan 8.230 nan 0.000 0.403 121 E N 3.633 123.872 120.200 0.065 0.000 2.174 121 E HA 0.750 5.100 4.350 -0.000 0.000 0.282 121 E C -0.909 175.717 176.600 0.044 0.000 0.992 121 E CA -0.581 55.844 56.400 0.043 0.000 0.803 121 E CB 1.641 31.361 29.700 0.033 0.000 1.090 121 E HN 0.743 nan 8.360 nan 0.000 0.396 122 A N 3.546 126.388 122.820 0.036 0.000 2.435 122 A HA 0.581 4.901 4.320 -0.000 0.000 0.304 122 A C -1.148 176.448 177.584 0.021 0.000 1.064 122 A CA -0.833 51.224 52.037 0.033 0.000 0.727 122 A CB 1.276 20.301 19.000 0.041 0.000 1.284 122 A HN 0.693 nan 8.150 nan 0.000 0.415 123 D N -0.193 120.217 120.400 0.017 0.000 2.801 123 D HA 0.750 5.390 4.640 -0.000 0.000 0.277 123 D C 0.724 177.027 176.300 0.005 0.000 1.125 123 D CA 0.085 54.090 54.000 0.009 0.000 1.102 123 D CB 0.090 40.894 40.800 0.007 0.000 1.400 123 D HN 1.680 nan 8.370 nan 0.000 0.601 124 G N -0.621 108.178 108.800 -0.001 0.000 2.574 124 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.282 124 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.282 124 G C 0.721 175.615 174.900 -0.009 0.000 1.257 124 G CA 0.203 45.299 45.100 -0.005 0.000 0.956 124 G HN 0.780 nan 8.290 nan 0.000 0.560 125 L N 0.055 121.271 121.223 -0.012 0.000 2.079 125 L HA 0.001 4.341 4.340 -0.000 0.000 0.210 125 L C 2.925 179.789 176.870 -0.010 0.000 1.081 125 L CA 2.606 57.435 54.840 -0.018 0.000 0.752 125 L CB -0.816 41.232 42.059 -0.019 0.000 0.896 125 L HN 0.655 nan 8.230 nan 0.000 0.433 126 L N -0.074 121.152 121.223 0.004 0.000 1.989 126 L HA -0.246 4.094 4.340 -0.000 0.000 0.211 126 L C 2.757 179.638 176.870 0.019 0.000 1.071 126 L CA 1.724 56.574 54.840 0.017 0.000 0.749 126 L CB -0.522 41.555 42.059 0.029 0.000 0.890 126 L HN 0.366 nan 8.230 nan 0.000 0.431 127 A N -0.047 122.782 122.820 0.014 0.000 1.940 127 A HA -0.249 4.071 4.320 -0.000 0.000 0.219 127 A C 2.072 179.662 177.584 0.011 0.000 1.176 127 A CA 1.893 53.939 52.037 0.014 0.000 0.631 127 A CB -0.683 18.322 19.000 0.008 0.000 0.814 127 A HN 0.496 nan 8.150 nan 0.000 0.446 128 I N -1.208 119.361 120.570 -0.001 0.000 2.286 128 I HA -0.263 3.907 4.170 -0.000 0.000 0.245 128 I C 2.498 178.625 176.117 0.017 0.000 1.104 128 I CA 0.851 62.147 61.300 -0.006 0.000 1.397 128 I CB -0.329 37.653 38.000 -0.031 0.000 1.072 128 I HN 0.387 nan 8.210 nan 0.000 0.417 129 C N 0.680 119.980 119.300 0.000 0.000 2.429 129 C HA -0.130 4.330 4.460 -0.000 0.000 0.277 129 C C 2.731 177.754 174.990 0.055 0.000 1.262 129 C CA 0.720 59.734 59.018 -0.006 0.000 1.733 129 C CB -0.716 27.011 27.740 -0.021 0.000 2.010 129 C HN 0.420 nan 8.230 nan 0.000 0.483 130 I N 0.320 120.922 120.570 0.053 0.000 2.286 130 I HA -0.270 3.900 4.170 -0.000 0.000 0.248 130 I C 2.632 178.794 176.117 0.076 0.000 1.115 130 I CA 1.543 62.882 61.300 0.065 0.000 1.392 130 I CB -0.514 37.517 38.000 0.050 0.000 1.065 130 I HN 0.489 nan 8.210 nan 0.000 0.418 131 Q N -0.444 119.396 119.800 0.067 0.000 2.046 131 Q HA -0.268 4.072 4.340 -0.000 0.000 0.200 131 Q C 2.139 178.194 176.000 0.091 0.000 0.975 131 Q CA 1.859 57.698 55.803 0.060 0.000 0.836 131 Q CB -0.370 28.385 28.738 0.028 0.000 0.896 131 Q HN 0.602 nan 8.270 nan 0.000 0.428 132 H N 0.483 119.551 119.070 -0.003 0.000 2.352 132 H HA -0.135 4.421 4.556 -0.000 0.000 0.299 132 H C 1.767 177.102 175.328 0.012 0.000 1.097 132 H CA 1.485 57.529 56.048 -0.007 0.000 1.311 132 H CB 0.407 30.175 29.762 0.010 0.000 1.377 132 H HN 0.112 nan 8.280 nan 0.000 0.504 133 E N 0.251 120.645 120.200 0.323 0.000 2.107 133 E HA -0.124 4.226 4.350 -0.000 0.000 0.191 133 E C 2.352 179.065 176.600 0.189 0.000 0.982 133 E CA 0.691 57.287 56.400 0.326 0.000 0.809 133 E CB -0.203 29.622 29.700 0.209 0.000 0.756 133 E HN 0.613 nan 8.360 nan 0.000 0.459 134 M N 0.797 120.464 119.600 0.112 0.000 2.213 134 M HA -0.167 4.313 4.480 -0.000 0.000 0.263 134 M C 1.309 177.642 176.300 0.055 0.000 1.062 134 M CA 1.133 56.476 55.300 0.072 0.000 1.105 134 M CB -0.180 32.449 32.600 0.048 0.000 1.385 134 M HN -0.064 nan 8.290 nan 0.000 0.417 135 D N -0.478 119.932 120.400 0.017 0.000 2.123 135 D HA -0.185 4.455 4.640 -0.000 0.000 0.196 135 D C 1.855 178.136 176.300 -0.032 0.000 0.992 135 D CA 1.193 55.173 54.000 -0.034 0.000 0.833 135 D CB -0.476 40.263 40.800 -0.103 0.000 0.954 135 D HN 0.369 nan 8.370 nan 0.000 0.455 136 H N 0.117 119.192 119.070 0.009 0.000 2.390 136 H HA -0.079 4.477 4.556 0.000 0.000 0.298 136 H C 2.235 177.577 175.328 0.024 0.000 1.106 136 H CA 0.745 56.799 56.048 0.011 0.000 1.297 136 H CB -0.265 29.516 29.762 0.031 0.000 1.375 136 H HN 0.229 nan 8.280 nan 0.000 0.509 137 L N 0.754 122.068 121.223 0.152 0.000 2.376 137 L HA -0.063 4.277 4.340 -0.000 0.000 0.219 137 L C 1.851 178.764 176.870 0.071 0.000 1.133 137 L CA 0.562 55.462 54.840 0.099 0.000 0.816 137 L CB 0.031 42.132 42.059 0.071 0.000 0.933 137 L HN 0.115 nan 8.230 nan 0.000 0.449 138 V N -3.896 116.048 119.914 0.051 0.000 3.177 138 V HA 0.530 4.649 4.120 -0.000 0.000 0.342 138 V C 1.132 177.234 176.094 0.014 0.000 1.379 138 V CA 0.153 62.468 62.300 0.025 0.000 1.191 138 V CB -0.304 31.524 31.823 0.010 0.000 1.167 138 V HN 0.401 nan 8.190 nan 0.000 0.471 139 G N 0.460 109.283 108.800 0.038 0.000 2.153 139 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.252 139 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.252 139 G C 0.147 175.037 174.900 -0.016 0.000 0.994 139 G CA 0.513 45.629 45.100 0.027 0.000 0.698 139 G HN 0.591 nan 8.290 nan 0.000 0.521 140 K N -0.246 120.127 120.400 -0.044 0.000 2.130 140 K HA 0.696 5.015 4.320 -0.000 0.000 0.268 140 K C 0.372 176.867 176.600 -0.174 0.000 0.983 140 K CA -0.399 55.826 56.287 -0.104 0.000 0.893 140 K CB 1.441 33.886 32.500 -0.092 0.000 1.066 140 K HN 0.235 nan 8.250 nan 0.000 0.450 141 L N 2.437 123.555 121.223 -0.176 0.000 2.319 141 L HA 0.358 4.698 4.340 -0.000 0.000 0.267 141 L C 1.180 177.958 176.870 -0.154 0.000 1.011 141 L CA -0.789 53.903 54.840 -0.247 0.000 0.818 141 L CB 0.865 42.793 42.059 -0.220 0.000 1.316 141 L HN 0.639 nan 8.230 nan 0.000 0.432 142 F N 0.306 120.205 119.950 -0.085 0.000 2.407 142 F HA -0.093 4.434 4.527 -0.000 0.000 0.299 142 F C 2.004 177.912 175.800 0.180 0.000 1.097 142 F CA 0.792 58.837 58.000 0.076 0.000 1.422 142 F CB -0.648 38.344 39.000 -0.014 0.000 1.067 142 F HN 0.496 nan 8.300 nan 0.000 0.539 143 M N -0.296 119.052 119.600 -0.419 0.000 2.460 143 M HA -0.028 4.452 4.480 -0.000 0.000 0.263 143 M C 0.716 176.988 176.300 -0.046 0.000 1.071 143 M CA 1.644 56.828 55.300 -0.192 0.000 1.096 143 M CB -0.831 31.559 32.600 -0.349 0.000 1.408 143 M HN -0.079 nan 8.290 nan 0.000 0.463 144 D N 0.687 121.031 120.400 -0.093 0.000 2.309 144 D HA -0.113 4.527 4.640 -0.000 0.000 0.212 144 D C 1.277 177.442 176.300 -0.226 0.000 0.968 144 D CA 1.321 55.207 54.000 -0.189 0.000 0.882 144 D CB -0.420 40.194 40.800 -0.311 0.000 0.918 144 D HN 0.591 nan 8.370 nan 0.000 0.503 145 Y N 0.086 120.384 120.300 -0.003 0.000 2.546 145 Y HA 0.157 4.707 4.550 -0.000 0.000 0.287 145 Y C 1.235 177.151 175.900 0.026 0.000 1.158 145 Y CA 0.038 58.149 58.100 0.019 0.000 1.307 145 Y CB 0.153 38.640 38.460 0.045 0.000 1.036 145 Y HN -0.130 nan 8.280 nan 0.000 0.532 146 L N -0.916 120.394 121.223 0.145 0.000 2.416 146 L HA 0.368 4.708 4.340 -0.000 0.000 0.263 146 L C 0.721 177.622 176.870 0.051 0.000 1.065 146 L CA -1.232 53.673 54.840 0.109 0.000 0.798 146 L CB 0.733 42.862 42.059 0.116 0.000 1.267 146 L HN -0.089 nan 8.230 nan 0.000 0.467 147 S N -0.684 115.042 115.700 0.043 0.000 2.585 147 S HA 0.174 4.644 4.470 -0.000 0.000 0.273 147 S C -1.974 172.633 174.600 0.012 0.000 1.339 147 S CA -0.942 57.272 58.200 0.023 0.000 1.028 147 S CB 0.992 64.206 63.200 0.024 0.000 0.906 147 S HN 0.373 nan 8.310 nan 0.000 0.528 148 P HA -0.130 nan 4.420 nan 0.000 0.216 148 P C 1.480 178.779 177.300 -0.001 0.000 1.154 148 P CA 1.182 64.279 63.100 -0.006 0.000 0.865 148 P CB -0.059 31.636 31.700 -0.008 0.000 0.789 149 L N -0.936 120.290 121.223 0.005 0.000 2.017 149 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 149 L C 2.419 179.296 176.870 0.012 0.000 1.073 149 L CA 1.558 56.402 54.840 0.007 0.000 0.745 149 L CB -0.767 41.298 42.059 0.010 0.000 0.894 149 L HN -0.034 nan 8.230 nan 0.000 0.432 150 K N 0.040 120.452 120.400 0.019 0.000 2.057 150 K HA -0.195 4.125 4.320 -0.000 0.000 0.207 150 K C 2.045 178.659 176.600 0.022 0.000 1.049 150 K CA 1.386 57.691 56.287 0.030 0.000 0.931 150 K CB -0.275 32.254 32.500 0.048 0.000 0.714 150 K HN 0.496 nan 8.250 nan 0.000 0.440 151 Q N 0.654 120.459 119.800 0.008 0.000 2.050 151 Q HA -0.199 4.141 4.340 -0.000 0.000 0.202 151 Q C 2.350 178.341 176.000 -0.016 0.000 0.980 151 Q CA 1.390 57.185 55.803 -0.014 0.000 0.840 151 Q CB -0.143 28.579 28.738 -0.028 0.000 0.898 151 Q HN 0.395 nan 8.270 nan 0.000 0.424 152 Q N 1.315 121.110 119.800 -0.009 0.000 2.061 152 Q HA -0.251 4.089 4.340 -0.000 0.000 0.204 152 Q C 2.200 178.199 176.000 -0.001 0.000 0.984 152 Q CA 1.600 57.399 55.803 -0.007 0.000 0.846 152 Q CB -0.130 28.605 28.738 -0.004 0.000 0.902 152 Q HN 0.226 nan 8.270 nan 0.000 0.421 153 R N 0.156 120.659 120.500 0.006 0.000 2.091 153 R HA -0.148 4.192 4.340 -0.000 0.000 0.238 153 R C 2.206 178.514 176.300 0.013 0.000 1.136 153 R CA 1.671 57.778 56.100 0.012 0.000 0.959 153 R CB -0.361 29.949 30.300 0.018 0.000 0.856 153 R HN 0.418 nan 8.270 nan 0.000 0.437 154 I N 0.657 121.234 120.570 0.012 0.000 2.202 154 I HA -0.260 3.910 4.170 -0.000 0.000 0.242 154 I C 2.509 178.622 176.117 -0.007 0.000 1.091 154 I CA 1.429 62.734 61.300 0.009 0.000 1.368 154 I CB -0.203 37.797 38.000 -0.000 0.000 1.058 154 I HN 0.237 nan 8.210 nan 0.000 0.410 155 R N 0.465 120.956 120.500 -0.016 0.000 2.096 155 R HA -0.236 4.104 4.340 -0.000 0.000 0.240 155 R C 2.272 178.572 176.300 -0.000 0.000 1.139 155 R CA 1.571 57.662 56.100 -0.014 0.000 0.952 155 R CB -0.557 29.733 30.300 -0.016 0.000 0.854 155 R HN 0.467 nan 8.270 nan 0.000 0.436 156 Q N 0.734 120.535 119.800 0.003 0.000 2.096 156 Q HA -0.161 4.179 4.340 -0.000 0.000 0.204 156 Q C 2.049 178.056 176.000 0.012 0.000 0.982 156 Q CA 1.510 57.317 55.803 0.008 0.000 0.850 156 Q CB -0.053 28.690 28.738 0.008 0.000 0.901 156 Q HN 0.333 nan 8.270 nan 0.000 0.422 157 K N -0.032 120.375 120.400 0.012 0.000 2.063 157 K HA -0.139 4.181 4.320 -0.000 0.000 0.208 157 K C 2.071 178.681 176.600 0.015 0.000 1.048 157 K CA 1.456 57.752 56.287 0.016 0.000 0.928 157 K CB -0.122 32.390 32.500 0.020 0.000 0.713 157 K HN 0.050 nan 8.250 nan 0.000 0.442 158 V N 1.710 121.630 119.914 0.010 0.000 2.548 158 V HA -0.183 3.937 4.120 -0.000 0.000 0.249 158 V C 1.934 178.048 176.094 0.034 0.000 1.055 158 V CA 1.620 63.926 62.300 0.009 0.000 1.065 158 V CB -0.375 31.441 31.823 -0.012 0.000 0.681 158 V HN 0.317 nan 8.190 nan 0.000 0.462 159 E N 0.054 120.271 120.200 0.029 0.000 2.106 159 E HA -0.229 4.121 4.350 -0.000 0.000 0.192 159 E C 2.260 178.878 176.600 0.031 0.000 0.984 159 E CA 1.042 57.462 56.400 0.033 0.000 0.806 159 E CB -0.095 29.618 29.700 0.022 0.000 0.750 159 E HN 0.522 nan 8.360 nan 0.000 0.458 160 K N 0.910 121.325 120.400 0.025 0.000 2.057 160 K HA -0.167 4.153 4.320 -0.000 0.000 0.206 160 K C 2.190 178.807 176.600 0.029 0.000 1.050 160 K CA 0.678 56.979 56.287 0.023 0.000 0.935 160 K CB -0.007 32.504 32.500 0.019 0.000 0.715 160 K HN 0.023 nan 8.250 nan 0.000 0.439 161 L N 2.131 123.374 121.223 0.033 0.000 2.017 161 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 161 L C 1.419 178.323 176.870 0.056 0.000 1.073 161 L CA 1.934 56.798 54.840 0.040 0.000 0.745 161 L CB -0.555 41.526 42.059 0.036 0.000 0.894 161 L HN 0.195 nan 8.230 nan 0.000 0.432 162 D N -1.278 119.166 120.400 0.073 0.000 2.312 162 D HA -0.132 4.508 4.640 -0.000 0.000 0.211 162 D C 2.314 178.643 176.300 0.047 0.000 0.964 162 D CA 0.577 54.626 54.000 0.083 0.000 0.877 162 D CB 0.069 40.938 40.800 0.114 0.000 0.924 162 D HN 0.237 nan 8.370 nan 0.000 0.515 163 R N -0.232 120.291 120.500 0.038 0.000 2.075 163 R HA 0.002 4.342 4.340 -0.000 0.000 0.226 163 R C 1.691 178.005 176.300 0.023 0.000 1.114 163 R CA 0.558 56.674 56.100 0.026 0.000 0.972 163 R CB 0.014 30.327 30.300 0.022 0.000 0.869 163 R HN 0.014 nan 8.270 nan 0.000 0.437 164 L N 0.854 122.092 121.223 0.025 0.000 2.131 164 L HA 0.024 4.364 4.340 -0.000 0.000 0.206 164 L C 2.058 178.943 176.870 0.025 0.000 1.087 164 L CA 1.565 56.418 54.840 0.023 0.000 0.767 164 L CB -0.838 41.234 42.059 0.023 0.000 0.917 164 L HN 0.100 nan 8.230 nan 0.000 0.441 165 K N 0.275 120.695 120.400 0.032 0.000 2.020 165 K HA -0.113 4.207 4.320 -0.000 0.000 0.212 165 K C 0.844 177.459 176.600 0.025 0.000 1.050 165 K CA 1.290 57.598 56.287 0.035 0.000 0.929 165 K CB -0.146 32.385 32.500 0.052 0.000 0.714 165 K HN 0.269 nan 8.250 nan 0.000 0.443 166 A N 2.137 124.969 122.820 0.020 0.000 2.444 166 A HA 0.074 4.394 4.320 -0.000 0.000 0.287 166 A C -0.328 177.264 177.584 0.013 0.000 1.195 166 A CA -0.089 51.956 52.037 0.013 0.000 0.858 166 A CB 0.129 19.134 19.000 0.008 0.000 1.117 166 A HN 0.211 nan 8.150 nan 0.000 0.521 167 R N 2.855 123.362 120.500 0.012 0.000 2.247 167 R HA 0.544 4.884 4.340 -0.000 0.000 0.329 167 R C -0.072 176.233 176.300 0.008 0.000 1.014 167 R CA 0.193 56.300 56.100 0.010 0.000 0.907 167 R CB 0.795 31.102 30.300 0.011 0.000 1.146 167 R HN 0.782 nan 8.270 nan 0.000 0.499 168 A N 0.000 122.824 122.820 0.007 0.000 2.254 168 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 168 A CA 0.000 52.040 52.037 0.005 0.000 0.836 168 A CB 0.000 19.003 19.000 0.005 0.000 0.831 168 A HN 0.000 nan 8.150 nan 0.000 0.486