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 1g2a_1_B 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 LDRL 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 0.000 174.620 174.600 0.033 0.000 1.055 1 S CA 0.000 58.217 58.200 0.029 0.000 1.107 1 S CB 0.000 63.211 63.200 0.019 0.000 0.593 2 V N 3.113 123.044 119.914 0.028 0.000 2.472 2 V HA 0.564 4.701 4.120 0.029 0.000 0.290 2 V C -0.385 175.716 176.094 0.011 0.000 1.037 2 V CA -0.544 61.772 62.300 0.027 0.000 0.908 2 V CB 1.191 33.033 31.823 0.032 0.000 0.985 2 V HN 0.695 nan 8.190 nan 0.000 0.454 3 L N 3.502 124.727 121.223 0.002 0.000 2.334 3 L HA 0.566 4.923 4.340 0.029 0.000 0.272 3 L C 0.005 176.866 176.870 -0.015 0.000 1.020 3 L CA -0.650 54.183 54.840 -0.012 0.000 0.812 3 L CB 1.594 43.638 42.059 -0.025 0.000 1.264 3 L HN 0.587 nan 8.230 nan 0.000 0.439 4 Q N 0.976 120.762 119.800 -0.024 0.000 2.313 4 Q HA 0.290 4.647 4.340 0.029 0.000 0.266 4 Q C -1.063 174.916 176.000 -0.036 0.000 0.989 4 Q CA -0.363 55.420 55.803 -0.034 0.000 0.890 4 Q CB 1.401 30.110 28.738 -0.049 0.000 1.200 4 Q HN 0.419 nan 8.270 nan 0.000 0.396 5 V N 5.876 125.777 119.914 -0.021 0.000 2.432 5 V HA 0.214 4.351 4.120 0.029 0.000 0.275 5 V C 0.196 176.303 176.094 0.021 0.000 1.043 5 V CA -0.519 61.789 62.300 0.013 0.000 0.925 5 V CB 1.003 32.869 31.823 0.071 0.000 0.985 5 V HN 0.738 nan 8.190 nan 0.000 0.466 6 L N 5.480 126.722 121.223 0.032 0.000 2.439 6 L HA 0.382 4.739 4.340 0.029 0.000 0.269 6 L C 0.219 177.222 176.870 0.221 0.000 1.179 6 L CA 0.046 54.914 54.840 0.046 0.000 0.828 6 L CB 0.084 42.170 42.059 0.046 0.000 1.106 6 L HN 0.646 nan 8.230 nan 0.000 0.467 7 H N 1.827 120.907 119.070 0.018 0.000 2.679 7 H HA 0.447 5.022 4.556 0.033 0.000 0.367 7 H C -0.213 175.128 175.328 0.021 0.000 1.162 7 H CA -1.213 54.851 56.048 0.026 0.000 1.181 7 H CB 2.318 32.094 29.762 0.023 0.000 1.693 7 H HN 0.525 nan 8.280 nan 0.000 0.538 8 I N 0.788 121.433 120.570 0.124 0.000 2.892 8 I HA 0.106 4.293 4.170 0.029 0.000 0.287 8 I C -1.895 174.265 176.117 0.072 0.000 1.205 8 I CA -1.597 59.740 61.300 0.062 0.000 1.409 8 I CB 0.424 38.427 38.000 0.006 0.000 1.367 8 I HN 0.463 nan 8.210 nan 0.000 0.597 9 P HA 0.098 nan 4.420 nan 0.000 0.243 9 P C -0.465 176.849 177.300 0.023 0.000 1.672 9 P CA -0.083 63.031 63.100 0.022 0.000 1.000 9 P CB -0.153 31.552 31.700 0.009 0.000 1.562 10 D N 1.629 122.052 120.400 0.039 0.000 2.412 10 D HA -0.048 4.609 4.640 0.029 0.000 0.257 10 D C 1.126 177.442 176.300 0.027 0.000 1.217 10 D CA 0.314 54.334 54.000 0.033 0.000 0.897 10 D CB 0.803 41.630 40.800 0.046 0.000 1.132 10 D HN 0.021 nan 8.370 nan 0.000 0.493 11 E N 3.519 123.725 120.200 0.011 0.000 2.401 11 E HA -0.142 4.226 4.350 0.029 0.000 0.199 11 E C 1.679 178.278 176.600 -0.002 0.000 1.023 11 E CA 0.410 56.809 56.400 -0.001 0.000 0.859 11 E CB 0.103 29.794 29.700 -0.014 0.000 0.780 11 E HN 0.548 nan 8.360 nan 0.000 0.523 12 R N 0.097 120.607 120.500 0.017 0.000 2.152 12 R HA -0.030 4.327 4.340 0.029 0.000 0.232 12 R C 2.246 178.599 176.300 0.088 0.000 1.117 12 R CA 0.546 56.664 56.100 0.030 0.000 0.981 12 R CB -0.241 30.117 30.300 0.096 0.000 0.870 12 R HN 0.155 nan 8.270 nan 0.000 0.451 13 L N 0.413 121.686 121.223 0.083 0.000 2.456 13 L HA -0.080 4.277 4.340 0.029 0.000 0.224 13 L C 1.786 178.705 176.870 0.081 0.000 1.148 13 L CA 0.704 55.607 54.840 0.106 0.000 0.825 13 L CB -0.074 42.044 42.059 0.098 0.000 0.937 13 L HN 0.053 nan 8.230 nan 0.000 0.450 14 R N 0.027 120.544 120.500 0.028 0.000 2.334 14 R HA 0.149 4.506 4.340 0.029 0.000 0.216 14 R C 0.268 176.556 176.300 -0.020 0.000 0.905 14 R CA 0.044 56.145 56.100 0.001 0.000 1.064 14 R CB -0.101 30.186 30.300 -0.020 0.000 1.046 14 R HN 0.293 nan 8.270 nan 0.000 0.508 15 K N 1.124 121.492 120.400 -0.054 0.000 2.382 15 K HA 0.159 4.496 4.320 0.029 0.000 0.275 15 K C -0.161 176.423 176.600 -0.026 0.000 1.009 15 K CA -0.081 56.130 56.287 -0.126 0.000 0.970 15 K CB 1.300 33.529 32.500 -0.452 0.000 0.934 15 K HN -0.245 nan 8.250 nan 0.000 0.479 16 V N 2.949 122.847 119.914 -0.027 0.000 2.406 16 V HA 0.196 4.333 4.120 0.029 0.000 0.272 16 V C 0.332 176.452 176.094 0.044 0.000 1.043 16 V CA -0.774 61.536 62.300 0.017 0.000 0.915 16 V CB 0.871 32.694 31.823 0.001 0.000 0.988 16 V HN 0.877 nan 8.190 nan 0.000 0.466 17 A N 6.541 129.412 122.820 0.086 0.000 2.425 17 A HA 0.416 4.753 4.320 0.029 0.000 0.249 17 A C 0.438 178.057 177.584 0.059 0.000 1.084 17 A CA -0.323 51.775 52.037 0.101 0.000 0.781 17 A CB 0.229 19.286 19.000 0.095 0.000 1.019 17 A HN 0.752 nan 8.150 nan 0.000 0.490 18 K N 2.110 122.544 120.400 0.056 0.000 2.098 18 K HA 0.369 4.706 4.320 0.029 0.000 0.257 18 K C -2.609 174.008 176.600 0.028 0.000 0.999 18 K CA -1.737 54.571 56.287 0.035 0.000 0.924 18 K CB 0.576 33.095 32.500 0.032 0.000 1.028 18 K HN 0.475 nan 8.250 nan 0.000 0.466 19 P HA 0.019 nan 4.420 nan 0.000 0.268 19 P C -0.087 177.223 177.300 0.016 0.000 1.205 19 P CA -0.251 62.858 63.100 0.015 0.000 0.771 19 P CB 0.446 32.152 31.700 0.010 0.000 0.858 20 V N 4.132 124.055 119.914 0.015 0.000 2.585 20 V HA -0.052 4.085 4.120 0.029 0.000 0.296 20 V C 1.929 178.032 176.094 0.015 0.000 1.035 20 V CA 0.620 62.930 62.300 0.016 0.000 1.084 20 V CB 0.136 31.970 31.823 0.017 0.000 0.953 20 V HN 0.574 nan 8.190 nan 0.000 0.483 21 E N 2.929 123.138 120.200 0.015 0.000 2.028 21 E HA -0.023 4.344 4.350 0.029 0.000 0.190 21 E C 0.808 177.417 176.600 0.015 0.000 0.984 21 E CA 0.858 57.266 56.400 0.014 0.000 0.800 21 E CB 0.332 30.040 29.700 0.013 0.000 0.758 21 E HN 0.849 nan 8.360 nan 0.000 0.448 22 E N -0.292 119.918 120.200 0.017 0.000 2.308 22 E HA 0.250 4.617 4.350 0.029 0.000 0.275 22 E C -1.342 175.271 176.600 0.022 0.000 0.890 22 E CA -0.334 56.077 56.400 0.019 0.000 0.754 22 E CB 2.039 31.749 29.700 0.017 0.000 1.207 22 E HN -0.255 nan 8.360 nan 0.000 0.426 23 V N 5.594 125.524 119.914 0.027 0.000 2.313 23 V HA 0.143 4.280 4.120 0.029 0.000 0.252 23 V C 0.006 176.117 176.094 0.029 0.000 1.112 23 V CA -0.290 62.029 62.300 0.032 0.000 0.984 23 V CB -0.958 30.890 31.823 0.043 0.000 1.157 23 V HN 0.595 nan 8.190 nan 0.000 0.493 24 N N 4.194 122.909 118.700 0.025 0.000 2.989 24 N HA 0.581 5.339 4.740 0.029 0.000 0.338 24 N C 1.145 176.669 175.510 0.023 0.000 1.369 24 N CA -0.252 52.812 53.050 0.023 0.000 0.794 24 N CB 0.834 39.332 38.487 0.018 0.000 1.359 24 N HN 0.200 nan 8.380 nan 0.000 0.609 25 A N -0.689 122.143 122.820 0.020 0.000 1.972 25 A HA -0.204 4.133 4.320 0.029 0.000 0.219 25 A C 1.918 179.515 177.584 0.021 0.000 1.169 25 A CA 1.848 53.898 52.037 0.021 0.000 0.635 25 A CB -1.116 17.894 19.000 0.017 0.000 0.810 25 A HN 0.855 nan 8.150 nan 0.000 0.446 26 E N -0.243 119.967 120.200 0.018 0.000 2.051 26 E HA -0.178 4.189 4.350 0.029 0.000 0.192 26 E C 1.734 178.344 176.600 0.017 0.000 0.991 26 E CA 1.390 57.800 56.400 0.015 0.000 0.799 26 E CB -0.140 29.567 29.700 0.012 0.000 0.748 26 E HN 0.487 nan 8.360 nan 0.000 0.449 27 I N 1.275 121.857 120.570 0.019 0.000 2.394 27 I HA -0.217 3.970 4.170 0.029 0.000 0.251 27 I C 2.329 178.465 176.117 0.031 0.000 1.136 27 I CA 1.267 62.579 61.300 0.021 0.000 1.425 27 I CB -1.152 36.863 38.000 0.024 0.000 1.079 27 I HN 0.278 nan 8.210 nan 0.000 0.425 28 Q N 0.106 119.929 119.800 0.038 0.000 2.119 28 Q HA -0.195 4.162 4.340 0.029 0.000 0.201 28 Q C 2.353 178.385 176.000 0.054 0.000 0.972 28 Q CA 1.213 57.047 55.803 0.051 0.000 0.847 28 Q CB -0.188 28.577 28.738 0.046 0.000 0.903 28 Q HN 0.420 nan 8.270 nan 0.000 0.433 29 R N 0.895 121.419 120.500 0.039 0.000 2.081 29 R HA -0.133 4.224 4.340 0.029 0.000 0.235 29 R C 2.090 178.413 176.300 0.037 0.000 1.131 29 R CA 1.194 57.317 56.100 0.038 0.000 0.960 29 R CB -0.187 30.128 30.300 0.025 0.000 0.856 29 R HN 0.224 nan 8.270 nan 0.000 0.436 30 I N 0.388 120.972 120.570 0.023 0.000 2.163 30 I HA -0.279 3.908 4.170 0.029 0.000 0.243 30 I C 2.297 178.420 176.117 0.009 0.000 1.085 30 I CA 1.091 62.395 61.300 0.005 0.000 1.347 30 I CB -0.171 37.823 38.000 -0.010 0.000 1.044 30 I HN 0.056 nan 8.210 nan 0.000 0.408 31 V N 0.860 120.794 119.914 0.032 0.000 2.255 31 V HA -0.320 3.817 4.120 0.029 0.000 0.247 31 V C 2.053 178.240 176.094 0.155 0.000 1.051 31 V CA 2.165 64.497 62.300 0.054 0.000 1.018 31 V CB -0.675 31.215 31.823 0.112 0.000 0.641 31 V HN 0.414 nan 8.190 nan 0.000 0.445 32 D N -0.157 120.354 120.400 0.184 0.000 2.178 32 D HA -0.144 4.514 4.640 0.029 0.000 0.201 32 D C 1.845 178.254 176.300 0.181 0.000 0.980 32 D CA 1.237 55.373 54.000 0.227 0.000 0.842 32 D CB -0.350 40.528 40.800 0.131 0.000 0.948 32 D HN 0.427 nan 8.370 nan 0.000 0.472 33 D N -0.419 120.039 120.400 0.096 0.000 2.234 33 D HA -0.002 4.655 4.640 0.029 0.000 0.205 33 D C 2.056 178.379 176.300 0.038 0.000 0.962 33 D CA 0.324 54.363 54.000 0.064 0.000 0.855 33 D CB -0.070 40.747 40.800 0.029 0.000 0.951 33 D HN 0.239 nan 8.370 nan 0.000 0.500 34 M N -0.726 118.872 119.600 -0.003 0.000 2.156 34 M HA -0.075 4.422 4.480 0.029 0.000 0.264 34 M C 1.665 177.885 176.300 -0.133 0.000 1.067 34 M CA 0.945 56.181 55.300 -0.107 0.000 1.131 34 M CB -0.086 32.393 32.600 -0.203 0.000 1.368 34 M HN -0.065 nan 8.290 nan 0.000 0.416 35 F N 0.834 120.753 119.950 -0.050 0.000 2.134 35 F HA -0.190 4.355 4.527 0.029 0.000 0.299 35 F C 2.381 178.175 175.800 -0.010 0.000 1.097 35 F CA 1.458 59.398 58.000 -0.100 0.000 1.264 35 F CB -0.577 38.431 39.000 0.012 0.000 1.001 35 F HN 0.175 nan 8.300 nan 0.000 0.479 36 E N -0.461 119.895 120.200 0.261 0.000 2.085 36 E HA -0.202 4.165 4.350 0.029 0.000 0.194 36 E C 2.138 178.827 176.600 0.149 0.000 0.994 36 E CA 1.947 58.479 56.400 0.220 0.000 0.801 36 E CB -0.302 29.481 29.700 0.140 0.000 0.743 36 E HN 0.352 nan 8.360 nan 0.000 0.453 37 T N 1.333 115.928 114.554 0.068 0.000 2.674 37 T HA -0.196 4.171 4.350 0.029 0.000 0.265 37 T C 1.844 176.549 174.700 0.008 0.000 1.039 37 T CA 1.310 63.426 62.100 0.027 0.000 1.150 37 T CB -0.218 68.643 68.868 -0.011 0.000 0.864 37 T HN 0.190 nan 8.240 nan 0.000 0.427 38 M N -0.083 119.481 119.600 -0.061 0.000 2.082 38 M HA -0.187 4.310 4.480 0.029 0.000 0.258 38 M C 1.992 178.252 176.300 -0.067 0.000 1.069 38 M CA 1.927 57.149 55.300 -0.130 0.000 1.102 38 M CB -0.297 32.130 32.600 -0.289 0.000 1.336 38 M HN 0.269 nan 8.290 nan 0.000 0.404 39 Y N 0.039 120.385 120.300 0.077 0.000 2.200 39 Y HA -0.079 4.489 4.550 0.029 0.000 0.290 39 Y C 2.670 178.594 175.900 0.041 0.000 1.137 39 Y CA 1.361 59.498 58.100 0.062 0.000 1.163 39 Y CB -1.293 37.209 38.460 0.070 0.000 0.988 39 Y HN 0.374 nan 8.280 nan 0.000 0.518 40 A N -0.036 122.898 122.820 0.190 0.000 1.972 40 A HA -0.131 4.206 4.320 0.029 0.000 0.219 40 A C 1.781 179.415 177.584 0.083 0.000 1.169 40 A CA 1.669 53.774 52.037 0.115 0.000 0.635 40 A CB -0.318 18.734 19.000 0.087 0.000 0.810 40 A HN 0.318 nan 8.150 nan 0.000 0.446 41 E N -0.308 119.934 120.200 0.070 0.000 2.463 41 E HA 0.101 4.468 4.350 0.029 0.000 0.193 41 E C -0.487 176.142 176.600 0.048 0.000 1.041 41 E CA 0.156 56.587 56.400 0.053 0.000 0.879 41 E CB -0.200 29.525 29.700 0.042 0.000 0.997 41 E HN 0.708 nan 8.360 nan 0.000 0.478 42 E N -0.112 120.128 120.200 0.067 0.000 2.389 42 E HA -0.169 4.198 4.350 0.029 0.000 0.243 42 E C 0.364 176.983 176.600 0.032 0.000 1.154 42 E CA 0.513 56.952 56.400 0.065 0.000 0.723 42 E CB -1.512 28.218 29.700 0.050 0.000 1.261 42 E HN 0.296 nan 8.360 nan 0.000 0.390 43 G N 0.286 109.090 108.800 0.007 0.000 2.491 43 G HA2 0.582 4.559 3.960 0.029 0.000 0.327 43 G HA3 0.582 4.559 3.960 0.029 0.000 0.327 43 G C 0.768 175.636 174.900 -0.054 0.000 1.189 43 G CA -0.393 44.686 45.100 -0.034 0.000 0.956 43 G HN 0.260 nan 8.290 nan 0.000 0.491 44 I N -2.072 118.454 120.570 -0.073 0.000 3.956 44 I HA 0.539 4.726 4.170 0.029 0.000 0.333 44 I C 0.640 176.705 176.117 -0.087 0.000 1.302 44 I CA -0.220 61.041 61.300 -0.065 0.000 1.122 44 I CB 0.381 38.351 38.000 -0.050 0.000 1.013 44 I HN 0.524 nan 8.210 nan 0.000 0.405 45 G N 1.184 109.915 108.800 -0.116 0.000 2.623 45 G HA2 0.652 4.629 3.960 0.029 0.000 0.290 45 G HA3 0.652 4.629 3.960 0.029 0.000 0.290 45 G C -2.272 172.559 174.900 -0.114 0.000 1.437 45 G CA -0.577 44.456 45.100 -0.113 0.000 0.798 45 G HN 0.051 nan 8.290 nan 0.000 0.488 46 L N -0.083 121.064 121.223 -0.127 0.000 2.592 46 L HA 0.815 5.172 4.340 0.029 0.000 0.258 46 L C -0.463 176.337 176.870 -0.116 0.000 0.926 46 L CA -0.312 54.452 54.840 -0.127 0.000 0.885 46 L CB 1.978 43.927 42.059 -0.184 0.000 1.380 46 L HN 1.320 nan 8.230 nan 0.000 0.415 47 A N 2.749 125.506 122.820 -0.105 0.000 2.337 47 A HA 0.790 5.127 4.320 0.029 0.000 0.329 47 A C 0.866 178.377 177.584 -0.122 0.000 1.146 47 A CA 0.013 52.007 52.037 -0.072 0.000 0.800 47 A CB 1.495 20.508 19.000 0.022 0.000 1.220 47 A HN 1.260 nan 8.150 nan 0.000 0.472 48 A N 1.502 124.260 122.820 -0.103 0.000 1.978 48 A HA -0.079 4.258 4.320 0.029 0.000 0.220 48 A C 2.010 179.479 177.584 -0.191 0.000 1.170 48 A CA 2.672 54.628 52.037 -0.136 0.000 0.636 48 A CB -1.201 17.732 19.000 -0.111 0.000 0.810 48 A HN 0.867 nan 8.150 nan 0.000 0.448 49 T N 0.310 114.777 114.554 -0.145 0.000 2.721 49 T HA -0.263 4.104 4.350 0.029 0.000 0.268 49 T C 1.861 176.483 174.700 -0.130 0.000 1.038 49 T CA 1.981 64.002 62.100 -0.132 0.000 1.145 49 T CB -0.346 68.565 68.868 0.071 0.000 0.858 49 T HN 0.704 nan 8.240 nan 0.000 0.459 50 Q N 0.423 120.125 119.800 -0.163 0.000 2.369 50 Q HA 0.010 4.367 4.340 0.029 0.000 0.206 50 Q C 1.913 177.852 176.000 -0.102 0.000 0.963 50 Q CA 0.808 56.520 55.803 -0.152 0.000 0.894 50 Q CB -0.031 28.563 28.738 -0.241 0.000 0.965 50 Q HN 0.597 nan 8.270 nan 0.000 0.475 51 V N -3.273 116.561 119.914 -0.133 0.000 3.121 51 V HA 0.232 4.369 4.120 0.029 0.000 0.344 51 V C -0.222 175.793 176.094 -0.133 0.000 1.390 51 V CA 0.101 62.337 62.300 -0.107 0.000 1.177 51 V CB 0.148 31.914 31.823 -0.096 0.000 1.163 51 V HN 0.152 nan 8.190 nan 0.000 0.484 52 D N 0.467 120.756 120.400 -0.186 0.000 2.945 52 D HA -0.211 4.447 4.640 0.029 0.000 0.225 52 D C -0.233 175.806 176.300 -0.436 0.000 1.158 52 D CA 1.089 54.943 54.000 -0.243 0.000 0.805 52 D CB -1.375 39.407 40.800 -0.030 0.000 1.098 52 D HN 0.709 nan 8.370 nan 0.000 0.426 53 I N 1.062 121.318 120.570 -0.522 0.000 2.359 53 I HA 0.183 4.370 4.170 0.029 0.000 0.284 53 I C 0.116 175.952 176.117 -0.468 0.000 1.018 53 I CA -0.738 60.345 61.300 -0.361 0.000 1.173 53 I CB 1.016 38.910 38.000 -0.175 0.000 1.326 53 I HN 0.020 nan 8.210 nan 0.000 0.462 54 H N 5.443 124.510 119.070 -0.006 0.000 2.680 54 H HA 0.331 4.903 4.556 0.028 0.000 0.224 54 H C -0.488 174.840 175.328 0.000 0.000 1.866 54 H CA -0.036 56.011 56.048 -0.002 0.000 1.302 54 H CB 0.026 29.788 29.762 -0.001 0.000 1.709 54 H HN 0.512 nan 8.280 nan 0.000 0.537 55 Q N 0.629 120.442 119.800 0.022 0.000 2.451 55 Q HA 0.401 4.759 4.340 0.029 0.000 0.281 55 Q C -0.198 175.809 176.000 0.012 0.000 1.099 55 Q CA -1.184 54.632 55.803 0.021 0.000 0.806 55 Q CB 2.475 31.216 28.738 0.004 0.000 1.419 55 Q HN 0.490 nan 8.270 nan 0.000 0.427 56 R N 1.511 122.021 120.500 0.017 0.000 3.268 56 R HA 0.333 4.690 4.340 0.029 0.000 0.217 56 R C -0.585 175.719 176.300 0.007 0.000 1.568 56 R CA 0.245 56.354 56.100 0.016 0.000 1.322 56 R CB -0.491 29.819 30.300 0.018 0.000 1.280 56 R HN 0.356 nan 8.270 nan 0.000 0.667 57 I N 3.169 123.735 120.570 -0.006 0.000 2.447 57 I HA 0.415 4.602 4.170 0.029 0.000 0.287 57 I C -0.362 175.730 176.117 -0.042 0.000 1.023 57 I CA -0.710 60.578 61.300 -0.021 0.000 1.083 57 I CB 1.908 39.886 38.000 -0.036 0.000 1.245 57 I HN 0.259 nan 8.210 nan 0.000 0.434 58 I N 6.560 127.104 120.570 -0.044 0.000 2.582 58 I HA 0.501 4.688 4.170 0.029 0.000 0.292 58 I C -0.645 175.386 176.117 -0.142 0.000 1.066 58 I CA -1.000 60.257 61.300 -0.070 0.000 1.053 58 I CB 2.471 40.466 38.000 -0.009 0.000 1.241 58 I HN 0.291 nan 8.210 nan 0.000 0.421 59 V N 4.475 124.220 119.914 -0.281 0.000 2.680 59 V HA 0.739 4.876 4.120 0.029 0.000 0.309 59 V C -0.693 175.209 176.094 -0.320 0.000 1.052 59 V CA -0.494 61.486 62.300 -0.533 0.000 0.908 59 V CB 2.022 32.996 31.823 -1.415 0.000 1.001 59 V HN 0.604 nan 8.190 nan 0.000 0.431 60 I N 2.578 123.078 120.570 -0.118 0.000 2.802 60 I HA 0.595 4.783 4.170 0.029 0.000 0.298 60 I C -1.709 174.494 176.117 0.143 0.000 1.176 60 I CA -0.220 61.079 61.300 -0.001 0.000 1.025 60 I CB 2.553 40.572 38.000 0.032 0.000 1.243 60 I HN 0.773 nan 8.210 nan 0.000 0.424 61 D N 4.371 124.822 120.400 0.085 0.000 2.323 61 D HA 0.229 4.886 4.640 0.029 0.000 0.242 61 D C -0.016 176.335 176.300 0.084 0.000 1.347 61 D CA -0.263 53.818 54.000 0.134 0.000 0.988 61 D CB 1.878 42.815 40.800 0.228 0.000 1.314 61 D HN 0.298 nan 8.370 nan 0.000 0.564 62 V N 1.629 121.582 119.914 0.065 0.000 3.514 62 V HA 0.278 4.415 4.120 0.029 0.000 0.301 62 V C 0.808 176.928 176.094 0.043 0.000 1.346 62 V CA 0.055 62.378 62.300 0.039 0.000 1.156 62 V CB -0.763 31.073 31.823 0.022 0.000 1.029 62 V HN 0.425 nan 8.190 nan 0.000 0.428 63 S N -0.251 115.486 115.700 0.061 0.000 2.592 63 S HA 0.289 4.776 4.470 0.029 0.000 0.271 63 S C 0.836 175.462 174.600 0.043 0.000 1.326 63 S CA 0.054 58.282 58.200 0.047 0.000 1.024 63 S CB 1.332 64.560 63.200 0.046 0.000 0.921 63 S HN 0.538 nan 8.310 nan 0.000 0.527 64 E N 1.366 121.581 120.200 0.025 0.000 2.077 64 E HA -0.148 4.219 4.350 0.029 0.000 0.193 64 E C 1.108 177.719 176.600 0.017 0.000 0.989 64 E CA 1.127 57.538 56.400 0.018 0.000 0.800 64 E CB -0.185 29.520 29.700 0.008 0.000 0.746 64 E HN 0.618 nan 8.360 nan 0.000 0.452 65 N N 0.336 119.043 118.700 0.012 0.000 2.398 65 N HA 0.009 4.766 4.740 0.029 0.000 0.188 65 N C -0.440 175.066 175.510 -0.007 0.000 1.122 65 N CA 0.194 53.242 53.050 -0.004 0.000 0.866 65 N CB 0.384 38.863 38.487 -0.014 0.000 0.970 65 N HN 0.049 nan 8.380 nan 0.000 0.462 66 R N 1.128 121.650 120.500 0.036 0.000 3.422 66 R HA -0.137 4.220 4.340 0.029 0.000 0.267 66 R C -0.922 175.370 176.300 -0.014 0.000 1.074 66 R CA 0.950 57.099 56.100 0.083 0.000 0.718 66 R CB -2.667 27.668 30.300 0.059 0.000 1.157 66 R HN 0.444 nan 8.270 nan 0.000 0.440 67 D N -1.050 119.354 120.400 0.007 0.000 2.865 67 D HA 0.130 4.787 4.640 0.029 0.000 0.347 67 D C -0.361 175.932 176.300 -0.011 0.000 1.498 67 D CA -0.390 53.586 54.000 -0.040 0.000 0.787 67 D CB 0.313 41.071 40.800 -0.071 0.000 1.190 67 D HN 0.363 nan 8.370 nan 0.000 0.445 68 E N 0.937 121.162 120.200 0.041 0.000 2.914 68 E HA 0.261 4.628 4.350 0.029 0.000 0.246 68 E C -0.561 176.073 176.600 0.057 0.000 1.146 68 E CA -0.536 55.880 56.400 0.026 0.000 0.803 68 E CB 1.448 31.169 29.700 0.034 0.000 1.409 68 E HN 0.049 nan 8.360 nan 0.000 0.392 69 R N 1.731 122.217 120.500 -0.023 0.000 2.401 69 R HA 0.276 4.633 4.340 0.029 0.000 0.299 69 R C -0.404 175.965 176.300 0.116 0.000 1.064 69 R CA -0.322 55.752 56.100 -0.044 0.000 1.000 69 R CB 0.530 30.510 30.300 -0.534 0.000 0.973 69 R HN 0.212 nan 8.270 nan 0.000 0.438 70 L N 3.710 125.119 121.223 0.310 0.000 2.362 70 L HA 0.435 4.793 4.340 0.029 0.000 0.275 70 L C -1.150 175.901 176.870 0.300 0.000 0.998 70 L CA -0.642 54.327 54.840 0.216 0.000 0.820 70 L CB 2.155 44.306 42.059 0.153 0.000 1.270 70 L HN 0.276 nan 8.230 nan 0.000 0.415 71 V N 6.120 126.177 119.914 0.239 0.000 2.448 71 V HA 0.510 4.647 4.120 0.029 0.000 0.295 71 V C -0.775 175.482 176.094 0.271 0.000 1.025 71 V CA -0.465 61.963 62.300 0.213 0.000 0.859 71 V CB 1.637 33.590 31.823 0.217 0.000 0.988 71 V HN 0.535 nan 8.190 nan 0.000 0.431 72 L N 6.396 127.724 121.223 0.175 0.000 2.353 72 L HA 0.570 4.927 4.340 0.029 0.000 0.270 72 L C -0.396 176.519 176.870 0.075 0.000 1.003 72 L CA 0.246 55.176 54.840 0.151 0.000 0.862 72 L CB 1.226 43.338 42.059 0.088 0.000 1.221 72 L HN 0.477 nan 8.230 nan 0.000 0.430 73 I N 3.822 124.440 120.570 0.080 0.000 2.377 73 I HA 0.334 4.521 4.170 0.029 0.000 0.293 73 I C 0.006 176.131 176.117 0.013 0.000 0.987 73 I CA -0.663 60.663 61.300 0.044 0.000 1.185 73 I CB 1.078 39.113 38.000 0.059 0.000 1.341 73 I HN 0.561 nan 8.210 nan 0.000 0.455 74 N N 4.076 122.780 118.700 0.005 0.000 2.705 74 N HA -0.128 4.630 4.740 0.029 0.000 0.255 74 N C -2.368 173.124 175.510 -0.031 0.000 1.008 74 N CA 0.250 53.296 53.050 -0.007 0.000 0.742 74 N CB -1.368 37.115 38.487 -0.006 0.000 0.906 74 N HN 0.401 nan 8.380 nan 0.000 0.541 75 P HA 0.080 nan 4.420 nan 0.000 0.268 75 P C -0.165 177.105 177.300 -0.049 0.000 1.205 75 P CA 0.460 63.524 63.100 -0.060 0.000 0.771 75 P CB 1.030 32.709 31.700 -0.035 0.000 0.858 76 E N 2.512 122.671 120.200 -0.068 0.000 2.199 76 E HA 0.309 4.676 4.350 0.029 0.000 0.265 76 E C -1.109 175.464 176.600 -0.045 0.000 0.882 76 E CA -1.105 55.266 56.400 -0.048 0.000 0.759 76 E CB 1.182 30.851 29.700 -0.052 0.000 1.148 76 E HN 0.265 nan 8.360 nan 0.000 0.412 77 L N 6.134 127.342 121.223 -0.026 0.000 2.369 77 L HA 0.165 4.522 4.340 0.029 0.000 0.279 77 L C 0.067 176.925 176.870 -0.020 0.000 1.108 77 L CA 0.395 55.223 54.840 -0.020 0.000 0.852 77 L CB 0.451 42.505 42.059 -0.007 0.000 1.169 77 L HN 0.829 nan 8.230 nan 0.000 0.452 78 L N 3.323 124.533 121.223 -0.023 0.000 2.168 78 L HA 0.270 4.627 4.340 0.029 0.000 0.203 78 L C 0.328 177.192 176.870 -0.010 0.000 1.078 78 L CA 0.476 55.305 54.840 -0.018 0.000 0.780 78 L CB -0.002 42.044 42.059 -0.022 0.000 0.939 78 L HN 0.651 nan 8.230 nan 0.000 0.451 79 E N -0.303 119.893 120.200 -0.007 0.000 2.372 79 E HA 0.389 4.756 4.350 0.029 0.000 0.279 79 E C -1.368 175.232 176.600 -0.000 0.000 0.946 79 E CA -0.714 55.684 56.400 -0.002 0.000 0.769 79 E CB 2.439 32.138 29.700 -0.001 0.000 1.230 79 E HN 0.030 nan 8.360 nan 0.000 0.442 80 K N -0.506 119.895 120.400 0.002 0.000 2.509 80 K HA 0.830 5.167 4.320 0.029 0.000 0.266 80 K C -1.122 175.480 176.600 0.004 0.000 0.987 80 K CA -0.908 55.381 56.287 0.004 0.000 0.868 80 K CB 2.190 34.693 32.500 0.005 0.000 1.421 80 K HN 0.527 nan 8.250 nan 0.000 0.444 81 S N -0.554 115.148 115.700 0.003 0.000 2.552 81 S HA 0.736 5.223 4.470 0.029 0.000 0.272 81 S C 0.038 174.639 174.600 0.001 0.000 1.150 81 S CA -0.217 57.984 58.200 0.003 0.000 0.849 81 S CB 1.051 64.252 63.200 0.003 0.000 1.113 81 S HN 1.675 nan 8.310 nan 0.000 0.458 82 G N 1.377 110.177 108.800 0.001 0.000 2.855 82 G HA2 0.165 4.142 3.960 0.029 0.000 0.352 82 G HA3 0.165 4.142 3.960 0.029 0.000 0.352 82 G C -1.207 173.691 174.900 -0.003 0.000 1.415 82 G CA 0.128 45.227 45.100 -0.001 0.000 0.871 82 G HN 1.203 nan 8.290 nan 0.000 0.543 83 E N -1.117 119.079 120.200 -0.006 0.000 2.340 83 E HA 0.818 5.185 4.350 0.029 0.000 0.273 83 E C 0.114 176.704 176.600 -0.017 0.000 0.891 83 E CA -0.166 56.227 56.400 -0.012 0.000 0.757 83 E CB 2.354 32.049 29.700 -0.008 0.000 1.231 83 E HN 0.789 nan 8.360 nan 0.000 0.439 84 T N -0.084 114.453 114.554 -0.027 0.000 2.665 84 T HA 0.854 5.221 4.350 0.029 0.000 0.303 84 T C -1.532 173.140 174.700 -0.046 0.000 1.334 84 T CA -0.279 61.803 62.100 -0.031 0.000 1.011 84 T CB 1.522 70.374 68.868 -0.027 0.000 1.573 84 T HN 0.816 nan 8.240 nan 0.000 0.492 85 G N 0.965 109.737 108.800 -0.047 0.000 2.503 85 G HA2 0.544 4.521 3.960 0.029 0.000 0.305 85 G HA3 0.544 4.521 3.960 0.029 0.000 0.305 85 G C -1.502 173.365 174.900 -0.056 0.000 1.575 85 G CA -0.222 44.841 45.100 -0.062 0.000 0.890 85 G HN 1.061 nan 8.290 nan 0.000 0.612 86 I N -2.281 118.247 120.570 -0.070 0.000 3.145 86 I HA 0.745 4.932 4.170 0.029 0.000 0.313 86 I C -0.404 175.657 176.117 -0.092 0.000 1.122 86 I CA -1.401 59.857 61.300 -0.069 0.000 0.987 86 I CB 2.379 40.339 38.000 -0.067 0.000 1.236 86 I HN 0.401 nan 8.210 nan 0.000 0.453 87 E N 2.274 122.420 120.200 -0.091 0.000 2.217 87 E HA 0.199 4.566 4.350 0.029 0.000 0.279 87 E C -0.964 175.521 176.600 -0.191 0.000 1.068 87 E CA -0.076 56.252 56.400 -0.120 0.000 0.882 87 E CB 0.729 30.379 29.700 -0.083 0.000 1.039 87 E HN 0.463 nan 8.360 nan 0.000 0.418 88 E N 1.305 121.312 120.200 -0.322 0.000 2.222 88 E HA 0.529 4.897 4.350 0.029 0.000 0.272 88 E C -0.113 176.077 176.600 -0.684 0.000 0.982 88 E CA -0.752 55.384 56.400 -0.440 0.000 0.842 88 E CB 1.784 31.222 29.700 -0.437 0.000 1.144 88 E HN 0.506 nan 8.360 nan 0.000 0.397 89 G N 0.033 108.581 108.800 -0.421 0.000 2.685 89 G HA2 0.555 4.532 3.960 0.029 0.000 0.298 89 G HA3 0.555 4.532 3.960 0.029 0.000 0.298 89 G C -1.496 173.400 174.900 -0.006 0.000 1.277 89 G CA -0.427 44.531 45.100 -0.237 0.000 0.986 89 G HN 0.594 nan 8.290 nan 0.000 0.487 90 C N 0.814 120.260 119.300 0.242 0.000 2.880 90 C HA 0.486 4.964 4.460 0.029 0.000 0.320 90 C C 1.390 176.504 174.990 0.208 0.000 1.176 90 C CA -0.673 58.565 59.018 0.366 0.000 1.390 90 C CB 0.374 28.515 27.740 0.668 0.000 1.846 90 C HN 0.734 nan 8.230 nan 0.000 0.478 91 L N 3.067 124.380 121.223 0.151 0.000 2.362 91 L HA -0.001 4.357 4.340 0.029 0.000 0.219 91 L C 2.087 178.984 176.870 0.045 0.000 1.134 91 L CA 1.180 56.064 54.840 0.074 0.000 0.807 91 L CB -0.203 41.891 42.059 0.059 0.000 0.927 91 L HN 0.795 nan 8.230 nan 0.000 0.447 92 S N -0.398 115.362 115.700 0.100 0.000 2.575 92 S HA 0.268 4.755 4.470 0.029 0.000 0.215 92 S C 0.904 175.481 174.600 -0.039 0.000 0.966 92 S CA 0.234 58.478 58.200 0.074 0.000 0.911 92 S CB 0.210 63.493 63.200 0.139 0.000 0.780 92 S HN 0.264 nan 8.310 nan 0.000 0.514 93 I N 2.743 123.308 120.570 -0.008 0.000 2.925 93 I HA 0.236 4.424 4.170 0.029 0.000 0.296 93 I C -2.833 173.277 176.117 -0.012 0.000 1.413 93 I CA -2.212 59.076 61.300 -0.020 0.000 0.932 93 I CB 1.229 39.264 38.000 0.058 0.000 1.873 93 I HN -0.168 nan 8.210 nan 0.000 0.619 94 P HA -0.031 nan 4.420 nan 0.000 0.261 94 P C 0.272 177.563 177.300 -0.014 0.000 1.183 94 P CA 0.917 63.954 63.100 -0.105 0.000 0.761 94 P CB 0.581 32.165 31.700 -0.194 0.000 0.785 95 E N -1.162 119.048 120.200 0.017 0.000 3.916 95 E HA -0.197 4.170 4.350 0.029 0.000 0.331 95 E C -0.135 176.498 176.600 0.055 0.000 0.729 95 E CA 0.867 57.285 56.400 0.030 0.000 1.222 95 E CB -0.824 28.888 29.700 0.021 0.000 1.633 95 E HN 0.599 nan 8.360 nan 0.000 0.437 96 Q N 0.511 120.371 119.800 0.099 0.000 2.256 96 Q HA 0.597 4.954 4.340 0.029 0.000 0.257 96 Q C -0.114 176.014 176.000 0.213 0.000 0.936 96 Q CA -0.017 55.880 55.803 0.158 0.000 0.903 96 Q CB 1.767 30.616 28.738 0.186 0.000 1.263 96 Q HN 0.143 nan 8.270 nan 0.000 0.440 97 R N 0.202 120.787 120.500 0.142 0.000 2.771 97 R HA 0.906 5.263 4.340 0.029 0.000 0.274 97 R C -1.288 175.047 176.300 0.058 0.000 0.987 97 R CA -0.743 55.363 56.100 0.010 0.000 0.908 97 R CB 2.294 32.555 30.300 -0.065 0.000 1.213 97 R HN 0.725 nan 8.270 nan 0.000 0.468 98 A N 1.930 124.716 122.820 -0.057 0.000 2.589 98 A HA 0.405 4.742 4.320 0.029 0.000 0.296 98 A C -1.645 175.915 177.584 -0.040 0.000 1.062 98 A CA -0.727 51.346 52.037 0.059 0.000 0.686 98 A CB 1.395 20.578 19.000 0.304 0.000 1.282 98 A HN 0.691 nan 8.150 nan 0.000 0.404 99 L N 2.358 123.576 121.223 -0.007 0.000 2.410 99 L HA 0.619 4.976 4.340 0.029 0.000 0.273 99 L C -0.323 176.540 176.870 -0.013 0.000 1.152 99 L CA -0.221 54.600 54.840 -0.033 0.000 0.855 99 L CB 0.897 42.944 42.059 -0.019 0.000 1.129 99 L HN 0.919 nan 8.230 nan 0.000 0.463 100 V N 2.455 122.327 119.914 -0.070 0.000 2.841 100 V HA 0.644 4.782 4.120 0.029 0.000 0.310 100 V C -2.674 173.292 176.094 -0.214 0.000 1.090 100 V CA -2.264 59.956 62.300 -0.132 0.000 0.930 100 V CB 1.442 33.133 31.823 -0.220 0.000 1.014 100 V HN 0.644 nan 8.190 nan 0.000 0.425 101 P HA 0.474 nan 4.420 nan 0.000 0.271 101 P C -0.766 176.394 177.300 -0.233 0.000 1.220 101 P CA -0.036 62.964 63.100 -0.166 0.000 0.768 101 P CB 0.426 32.080 31.700 -0.077 0.000 0.848 102 R N 1.595 122.014 120.500 -0.135 0.000 2.836 102 R HA 0.712 5.069 4.340 0.029 0.000 0.269 102 R C -0.641 175.630 176.300 -0.048 0.000 1.010 102 R CA -1.185 54.853 56.100 -0.103 0.000 0.930 102 R CB 1.661 31.906 30.300 -0.092 0.000 1.218 102 R HN 0.447 nan 8.270 nan 0.000 0.473 103 A N 0.635 123.439 122.820 -0.026 0.000 2.445 103 A HA 0.063 4.400 4.320 0.029 0.000 0.242 103 A C 1.161 178.737 177.584 -0.014 0.000 1.075 103 A CA 0.063 52.093 52.037 -0.011 0.000 0.777 103 A CB 0.291 19.290 19.000 -0.001 0.000 1.013 103 A HN 0.877 nan 8.150 nan 0.000 0.493 104 E N 0.883 121.077 120.200 -0.010 0.000 2.076 104 E HA -0.053 4.314 4.350 0.029 0.000 0.190 104 E C -0.090 176.508 176.600 -0.003 0.000 0.979 104 E CA 0.924 57.318 56.400 -0.009 0.000 0.807 104 E CB 0.028 29.724 29.700 -0.007 0.000 0.761 104 E HN 0.647 nan 8.360 nan 0.000 0.454 105 K N 0.642 121.042 120.400 0.000 0.000 2.378 105 K HA 0.375 4.712 4.320 0.029 0.000 0.252 105 K C -1.022 175.581 176.600 0.005 0.000 0.931 105 K CA -0.717 55.572 56.287 0.004 0.000 0.794 105 K CB 2.810 35.313 32.500 0.005 0.000 1.181 105 K HN -0.025 nan 8.250 nan 0.000 0.425 106 V N -1.159 118.760 119.914 0.009 0.000 2.925 106 V HA 0.603 4.740 4.120 0.029 0.000 0.311 106 V C -1.172 174.927 176.094 0.008 0.000 1.104 106 V CA -0.996 61.308 62.300 0.007 0.000 0.954 106 V CB 1.936 33.764 31.823 0.008 0.000 1.022 106 V HN 0.773 nan 8.190 nan 0.000 0.427 107 K N 4.148 124.548 120.400 0.002 0.000 2.394 107 K HA 0.788 5.125 4.320 0.029 0.000 0.260 107 K C -0.875 175.714 176.600 -0.020 0.000 0.967 107 K CA -0.715 55.571 56.287 -0.002 0.000 0.855 107 K CB 1.490 33.989 32.500 -0.002 0.000 1.101 107 K HN 0.965 nan 8.250 nan 0.000 0.433 108 I N -0.186 120.362 120.570 -0.035 0.000 2.892 108 I HA 0.624 4.811 4.170 0.029 0.000 0.306 108 I C -1.186 174.841 176.117 -0.151 0.000 1.078 108 I CA -1.287 59.967 61.300 -0.076 0.000 1.032 108 I CB 2.202 40.160 38.000 -0.071 0.000 1.229 108 I HN 0.542 nan 8.210 nan 0.000 0.435 109 R N 2.910 123.302 120.500 -0.180 0.000 2.599 109 R HA 0.889 5.246 4.340 0.029 0.000 0.295 109 R C -1.404 174.694 176.300 -0.338 0.000 0.963 109 R CA -0.375 55.566 56.100 -0.265 0.000 0.883 109 R CB 2.045 32.253 30.300 -0.153 0.000 1.171 109 R HN 1.045 nan 8.270 nan 0.000 0.450 110 A N 4.062 126.536 122.820 -0.577 0.000 2.599 110 A HA 0.522 4.859 4.320 0.029 0.000 0.290 110 A C -1.672 175.723 177.584 -0.315 0.000 1.101 110 A CA -0.829 50.953 52.037 -0.425 0.000 0.674 110 A CB 1.238 19.991 19.000 -0.412 0.000 1.277 110 A HN 0.591 nan 8.150 nan 0.000 0.419 111 L N 1.362 122.567 121.223 -0.030 0.000 2.343 111 L HA 0.473 4.830 4.340 0.029 0.000 0.275 111 L C -0.058 177.013 176.870 0.335 0.000 1.056 111 L CA -0.941 53.987 54.840 0.146 0.000 0.804 111 L CB 1.305 43.417 42.059 0.088 0.000 1.203 111 L HN 0.943 nan 8.230 nan 0.000 0.440 112 D N 0.725 121.354 120.400 0.382 0.000 2.506 112 D HA 0.116 4.773 4.640 0.029 0.000 0.272 112 D C 0.896 177.283 176.300 0.145 0.000 1.214 112 D CA -0.702 53.456 54.000 0.264 0.000 1.067 112 D CB 0.588 41.416 40.800 0.048 0.000 1.117 112 D HN 0.378 nan 8.370 nan 0.000 0.578 113 R N -0.849 119.713 120.500 0.103 0.000 2.200 113 R HA -0.125 4.232 4.340 0.029 0.000 0.234 113 R C 0.226 176.567 176.300 0.067 0.000 1.127 113 R CA 1.331 57.486 56.100 0.092 0.000 0.989 113 R CB -0.078 30.276 30.300 0.091 0.000 0.869 113 R HN 0.425 nan 8.270 nan 0.000 0.459 114 D N -1.390 119.044 120.400 0.058 0.000 2.339 114 D HA 0.098 4.755 4.640 0.029 0.000 0.217 114 D C 0.867 177.199 176.300 0.054 0.000 1.050 114 D CA 0.929 54.956 54.000 0.046 0.000 0.856 114 D CB 0.873 41.692 40.800 0.032 0.000 0.922 114 D HN 0.475 nan 8.370 nan 0.000 0.518 115 G N 1.327 110.170 108.800 0.073 0.000 2.143 115 G HA2 -0.239 3.739 3.960 0.029 0.000 0.249 115 G HA3 -0.239 3.739 3.960 0.029 0.000 0.249 115 G C 0.246 175.195 174.900 0.082 0.000 0.981 115 G CA -0.180 44.963 45.100 0.072 0.000 0.665 115 G HN 0.076 nan 8.290 nan 0.000 0.528 116 K N 1.136 121.599 120.400 0.104 0.000 2.201 116 K HA 0.465 4.802 4.320 0.029 0.000 0.278 116 K C -2.410 174.302 176.600 0.186 0.000 1.027 116 K CA -2.172 54.183 56.287 0.113 0.000 0.909 116 K CB 1.659 34.214 32.500 0.092 0.000 1.062 116 K HN 0.129 nan 8.250 nan 0.000 0.465 117 P HA 0.191 nan 4.420 nan 0.000 0.275 117 P C -0.765 176.660 177.300 0.209 0.000 1.227 117 P CA -0.187 62.980 63.100 0.112 0.000 0.781 117 P CB 0.236 31.960 31.700 0.040 0.000 0.906 118 F N -1.078 118.882 119.950 0.017 0.000 2.645 118 F HA 0.671 5.215 4.527 0.028 0.000 0.310 118 F C -0.809 175.001 175.800 0.016 0.000 1.102 118 F CA -1.325 56.685 58.000 0.017 0.000 0.952 118 F CB 1.471 40.483 39.000 0.019 0.000 1.326 118 F HN 0.153 nan 8.300 nan 0.000 0.456 119 E N 1.530 121.790 120.200 0.100 0.000 2.207 119 E HA 0.657 5.024 4.350 0.029 0.000 0.270 119 E C -1.917 174.763 176.600 0.134 0.000 0.927 119 E CA -1.191 55.200 56.400 -0.015 0.000 0.799 119 E CB 2.893 32.598 29.700 0.008 0.000 1.172 119 E HN 0.655 nan 8.360 nan 0.000 0.404 120 L N 1.548 122.813 121.223 0.070 0.000 2.470 120 L HA 0.337 4.694 4.340 0.029 0.000 0.268 120 L C -1.378 175.534 176.870 0.070 0.000 0.964 120 L CA -0.252 54.673 54.840 0.142 0.000 0.839 120 L CB 1.879 44.089 42.059 0.251 0.000 1.276 120 L HN 0.453 nan 8.230 nan 0.000 0.403 121 E N 4.036 124.274 120.200 0.064 0.000 2.156 121 E HA 0.748 5.115 4.350 0.029 0.000 0.279 121 E C -0.889 175.737 176.600 0.043 0.000 0.965 121 E CA -0.664 55.761 56.400 0.041 0.000 0.789 121 E CB 1.706 31.425 29.700 0.031 0.000 1.098 121 E HN 0.763 nan 8.360 nan 0.000 0.397 122 A N 3.408 126.249 122.820 0.035 0.000 2.380 122 A HA 0.677 5.014 4.320 0.029 0.000 0.315 122 A C -1.044 176.552 177.584 0.020 0.000 1.101 122 A CA -0.697 51.360 52.037 0.033 0.000 0.771 122 A CB 1.300 20.322 19.000 0.038 0.000 1.287 122 A HN 0.707 nan 8.150 nan 0.000 0.436 123 D N -0.872 119.538 120.400 0.017 0.000 2.895 123 D HA 0.652 5.309 4.640 0.029 0.000 0.320 123 D C 0.671 176.974 176.300 0.006 0.000 1.249 123 D CA 0.289 54.295 54.000 0.009 0.000 0.997 123 D CB -0.042 40.763 40.800 0.008 0.000 1.430 123 D HN 1.794 nan 8.370 nan 0.000 0.558 124 G N -0.431 108.369 108.800 -0.000 0.000 2.594 124 G HA2 -0.302 3.676 3.960 0.029 0.000 0.297 124 G HA3 -0.302 3.676 3.960 0.029 0.000 0.297 124 G C 0.801 175.697 174.900 -0.008 0.000 1.273 124 G CA 0.854 45.952 45.100 -0.005 0.000 0.974 124 G HN 0.998 nan 8.290 nan 0.000 0.552 125 L N -0.322 120.895 121.223 -0.010 0.000 2.046 125 L HA 0.082 4.439 4.340 0.029 0.000 0.208 125 L C 2.709 179.574 176.870 -0.009 0.000 1.077 125 L CA 2.944 57.775 54.840 -0.016 0.000 0.747 125 L CB -0.852 41.197 42.059 -0.017 0.000 0.896 125 L HN 0.779 nan 8.230 nan 0.000 0.432 126 L N -0.007 121.219 121.223 0.004 0.000 2.012 126 L HA -0.122 4.235 4.340 0.029 0.000 0.210 126 L C 2.521 179.401 176.870 0.018 0.000 1.073 126 L CA 2.194 57.043 54.840 0.016 0.000 0.748 126 L CB -1.202 40.874 42.059 0.029 0.000 0.891 126 L HN 0.278 nan 8.230 nan 0.000 0.431 127 A N -0.223 122.606 122.820 0.014 0.000 1.908 127 A HA -0.216 4.121 4.320 0.029 0.000 0.218 127 A C 2.284 179.874 177.584 0.010 0.000 1.181 127 A CA 2.253 54.298 52.037 0.014 0.000 0.627 127 A CB -0.955 18.050 19.000 0.008 0.000 0.818 127 A HN 0.548 nan 8.150 nan 0.000 0.445 128 I N -0.947 119.622 120.570 -0.002 0.000 2.179 128 I HA -0.318 3.869 4.170 0.029 0.000 0.242 128 I C 2.739 178.866 176.117 0.017 0.000 1.088 128 I CA 1.419 62.715 61.300 -0.007 0.000 1.357 128 I CB -0.520 37.462 38.000 -0.029 0.000 1.051 128 I HN 0.580 nan 8.210 nan 0.000 0.409 129 C N 1.454 120.754 119.300 -0.001 0.000 2.413 129 C HA -0.170 4.307 4.460 0.029 0.000 0.276 129 C C 2.777 177.799 174.990 0.053 0.000 1.236 129 C CA 0.810 59.826 59.018 -0.003 0.000 1.735 129 C CB -0.936 26.786 27.740 -0.031 0.000 2.031 129 C HN 0.402 nan 8.230 nan 0.000 0.474 130 I N 0.548 121.145 120.570 0.045 0.000 2.118 130 I HA -0.315 3.872 4.170 0.029 0.000 0.241 130 I C 2.776 178.935 176.117 0.069 0.000 1.070 130 I CA 2.168 63.501 61.300 0.055 0.000 1.327 130 I CB -0.754 37.272 38.000 0.043 0.000 1.034 130 I HN 0.513 nan 8.210 nan 0.000 0.405 131 Q N -0.588 119.248 119.800 0.060 0.000 2.124 131 Q HA -0.282 4.075 4.340 0.029 0.000 0.202 131 Q C 2.122 178.174 176.000 0.088 0.000 0.977 131 Q CA 1.870 57.709 55.803 0.059 0.000 0.850 131 Q CB -0.363 28.393 28.738 0.030 0.000 0.901 131 Q HN 0.604 nan 8.270 nan 0.000 0.429 132 H N 0.612 119.680 119.070 -0.004 0.000 2.353 132 H HA -0.124 4.447 4.556 0.024 0.000 0.300 132 H C 1.804 177.138 175.328 0.010 0.000 1.090 132 H CA 1.580 57.621 56.048 -0.011 0.000 1.327 132 H CB 0.402 30.164 29.762 -0.000 0.000 1.383 132 H HN 0.131 nan 8.280 nan 0.000 0.508 133 E N 0.354 120.723 120.200 0.281 0.000 2.072 133 E HA -0.148 4.219 4.350 0.029 0.000 0.191 133 E C 2.336 179.034 176.600 0.163 0.000 0.985 133 E CA 1.068 57.627 56.400 0.264 0.000 0.801 133 E CB -0.261 29.539 29.700 0.166 0.000 0.750 133 E HN 0.647 nan 8.360 nan 0.000 0.452 134 M N 0.806 120.464 119.600 0.098 0.000 2.296 134 M HA -0.137 4.361 4.480 0.029 0.000 0.265 134 M C 1.403 177.733 176.300 0.050 0.000 1.064 134 M CA 1.018 56.357 55.300 0.065 0.000 1.109 134 M CB -0.160 32.467 32.600 0.044 0.000 1.396 134 M HN -0.096 nan 8.290 nan 0.000 0.430 135 D N -0.425 119.985 120.400 0.016 0.000 2.117 135 D HA -0.142 4.516 4.640 0.029 0.000 0.198 135 D C 1.962 178.243 176.300 -0.031 0.000 0.982 135 D CA 1.146 55.128 54.000 -0.029 0.000 0.828 135 D CB -0.357 40.390 40.800 -0.088 0.000 0.967 135 D HN 0.362 nan 8.370 nan 0.000 0.464 136 H N 0.280 119.361 119.070 0.019 0.000 2.387 136 H HA -0.032 4.541 4.556 0.029 0.000 0.299 136 H C 2.269 177.618 175.328 0.035 0.000 1.099 136 H CA 0.666 56.729 56.048 0.025 0.000 1.315 136 H CB -0.206 29.584 29.762 0.047 0.000 1.380 136 H HN 0.210 nan 8.280 nan 0.000 0.513 137 L N 0.776 122.094 121.223 0.159 0.000 2.191 137 L HA -0.095 4.262 4.340 0.029 0.000 0.212 137 L C 1.995 178.912 176.870 0.079 0.000 1.103 137 L CA 0.831 55.735 54.840 0.105 0.000 0.769 137 L CB -0.182 41.921 42.059 0.073 0.000 0.908 137 L HN 0.132 nan 8.230 nan 0.000 0.438 138 V N -3.562 116.385 119.914 0.055 0.000 3.342 138 V HA 0.500 4.637 4.120 0.029 0.000 0.322 138 V C 1.129 177.234 176.094 0.017 0.000 1.370 138 V CA 0.128 62.445 62.300 0.028 0.000 1.170 138 V CB -0.437 31.392 31.823 0.010 0.000 1.101 138 V HN 0.439 nan 8.190 nan 0.000 0.442 139 G N 0.806 109.631 108.800 0.042 0.000 2.198 139 G HA2 -0.257 3.720 3.960 0.029 0.000 0.257 139 G HA3 -0.257 3.720 3.960 0.029 0.000 0.257 139 G C -0.047 174.848 174.900 -0.009 0.000 1.042 139 G CA 0.526 45.647 45.100 0.035 0.000 0.791 139 G HN 0.676 nan 8.290 nan 0.000 0.502 140 K N -0.484 119.893 120.400 -0.038 0.000 2.221 140 K HA 0.775 5.113 4.320 0.029 0.000 0.258 140 K C 0.291 176.790 176.600 -0.169 0.000 0.944 140 K CA -0.726 55.499 56.287 -0.102 0.000 0.823 140 K CB 1.837 34.275 32.500 -0.103 0.000 1.113 140 K HN 0.178 nan 8.250 nan 0.000 0.431 141 L N 2.594 123.715 121.223 -0.170 0.000 2.303 141 L HA 0.414 4.771 4.340 0.029 0.000 0.266 141 L C 0.996 177.790 176.870 -0.127 0.000 1.011 141 L CA -0.860 53.851 54.840 -0.216 0.000 0.818 141 L CB 0.856 42.808 42.059 -0.177 0.000 1.326 141 L HN 0.713 nan 8.230 nan 0.000 0.435 142 F N 0.383 120.257 119.950 -0.126 0.000 2.407 142 F HA -0.098 4.432 4.527 0.006 0.000 0.299 142 F C 2.027 177.914 175.800 0.146 0.000 1.097 142 F CA 0.716 58.745 58.000 0.048 0.000 1.422 142 F CB -0.517 38.469 39.000 -0.022 0.000 1.067 142 F HN 0.486 nan 8.300 nan 0.000 0.539 143 M N -0.432 118.747 119.600 -0.701 0.000 2.549 143 M HA -0.004 4.493 4.480 0.029 0.000 0.260 143 M C 0.511 176.715 176.300 -0.159 0.000 1.076 143 M CA 1.482 56.502 55.300 -0.466 0.000 1.090 143 M CB -0.771 31.505 32.600 -0.541 0.000 1.418 143 M HN -0.062 nan 8.290 nan 0.000 0.486 144 D N 0.494 120.807 120.400 -0.145 0.000 2.312 144 D HA -0.068 4.590 4.640 0.029 0.000 0.211 144 D C 1.120 177.289 176.300 -0.218 0.000 0.964 144 D CA 1.189 55.063 54.000 -0.210 0.000 0.877 144 D CB -0.311 40.298 40.800 -0.318 0.000 0.924 144 D HN 0.575 nan 8.370 nan 0.000 0.515 145 Y N 0.121 120.400 120.300 -0.036 0.000 2.482 145 Y HA 0.192 4.756 4.550 0.023 0.000 0.270 145 Y C 1.141 177.045 175.900 0.007 0.000 1.152 145 Y CA -0.071 58.028 58.100 -0.002 0.000 1.292 145 Y CB 0.237 38.715 38.460 0.030 0.000 1.070 145 Y HN -0.159 nan 8.280 nan 0.000 0.528 146 L N -0.702 120.596 121.223 0.124 0.000 2.448 146 L HA 0.340 4.697 4.340 0.029 0.000 0.258 146 L C 0.823 177.712 176.870 0.031 0.000 1.104 146 L CA -1.102 53.788 54.840 0.082 0.000 0.800 146 L CB 0.718 42.821 42.059 0.074 0.000 1.241 146 L HN -0.044 nan 8.230 nan 0.000 0.472 147 S N -0.326 115.391 115.700 0.028 0.000 2.593 147 S HA 0.180 4.667 4.470 0.029 0.000 0.269 147 S C -1.938 172.660 174.600 -0.004 0.000 1.334 147 S CA -0.910 57.296 58.200 0.010 0.000 1.015 147 S CB 0.985 64.194 63.200 0.014 0.000 0.912 147 S HN 0.386 nan 8.310 nan 0.000 0.541 148 P HA -0.094 nan 4.420 nan 0.000 0.216 148 P C 1.626 178.918 177.300 -0.014 0.000 1.150 148 P CA 0.776 63.865 63.100 -0.018 0.000 0.843 148 P CB -0.004 31.686 31.700 -0.017 0.000 0.787 149 L N -0.598 120.622 121.223 -0.006 0.000 2.056 149 L HA -0.172 4.185 4.340 0.029 0.000 0.207 149 L C 2.139 179.008 176.870 -0.002 0.000 1.078 149 L CA 1.833 56.671 54.840 -0.003 0.000 0.749 149 L CB -0.354 41.706 42.059 0.001 0.000 0.901 149 L HN -0.141 nan 8.230 nan 0.000 0.433 150 K N -0.787 119.615 120.400 0.003 0.000 2.097 150 K HA -0.192 4.145 4.320 0.029 0.000 0.205 150 K C 2.082 178.677 176.600 -0.008 0.000 1.050 150 K CA 1.444 57.736 56.287 0.008 0.000 0.938 150 K CB -0.108 32.407 32.500 0.024 0.000 0.718 150 K HN 0.486 nan 8.250 nan 0.000 0.442 151 Q N 0.590 120.376 119.800 -0.023 0.000 2.084 151 Q HA -0.234 4.123 4.340 0.029 0.000 0.202 151 Q C 2.226 178.202 176.000 -0.040 0.000 0.978 151 Q CA 1.428 57.201 55.803 -0.049 0.000 0.844 151 Q CB -0.045 28.657 28.738 -0.058 0.000 0.898 151 Q HN 0.326 nan 8.270 nan 0.000 0.426 152 Q N 0.825 120.610 119.800 -0.026 0.000 2.084 152 Q HA -0.184 4.174 4.340 0.029 0.000 0.202 152 Q C 2.084 178.076 176.000 -0.013 0.000 0.978 152 Q CA 1.364 57.156 55.803 -0.019 0.000 0.844 152 Q CB 0.027 28.757 28.738 -0.013 0.000 0.898 152 Q HN 0.171 nan 8.270 nan 0.000 0.426 153 R N -0.136 120.360 120.500 -0.007 0.000 2.081 153 R HA -0.122 4.235 4.340 0.029 0.000 0.235 153 R C 2.108 178.407 176.300 -0.001 0.000 1.131 153 R CA 1.484 57.584 56.100 0.000 0.000 0.960 153 R CB -0.229 30.076 30.300 0.008 0.000 0.856 153 R HN 0.343 nan 8.270 nan 0.000 0.436 154 I N 0.382 120.947 120.570 -0.009 0.000 2.179 154 I HA -0.286 3.901 4.170 0.029 0.000 0.242 154 I C 2.510 178.614 176.117 -0.022 0.000 1.088 154 I CA 1.335 62.626 61.300 -0.016 0.000 1.357 154 I CB -0.228 37.743 38.000 -0.049 0.000 1.051 154 I HN 0.201 nan 8.210 nan 0.000 0.409 155 R N 0.457 120.940 120.500 -0.029 0.000 2.080 155 R HA -0.222 4.135 4.340 0.029 0.000 0.236 155 R C 2.315 178.611 176.300 -0.007 0.000 1.137 155 R CA 1.655 57.742 56.100 -0.022 0.000 0.943 155 R CB -0.561 29.724 30.300 -0.024 0.000 0.846 155 R HN 0.492 nan 8.270 nan 0.000 0.431 156 Q N 0.662 120.459 119.800 -0.004 0.000 2.061 156 Q HA -0.185 4.173 4.340 0.029 0.000 0.204 156 Q C 2.098 178.103 176.000 0.008 0.000 0.984 156 Q CA 1.618 57.423 55.803 0.003 0.000 0.846 156 Q CB -0.097 28.642 28.738 0.003 0.000 0.902 156 Q HN 0.313 nan 8.270 nan 0.000 0.421 157 K N -0.025 120.380 120.400 0.007 0.000 2.057 157 K HA -0.126 4.211 4.320 0.029 0.000 0.207 157 K C 2.119 178.727 176.600 0.013 0.000 1.049 157 K CA 1.351 57.645 56.287 0.012 0.000 0.931 157 K CB -0.105 32.405 32.500 0.016 0.000 0.714 157 K HN 0.027 nan 8.250 nan 0.000 0.440 158 V N 1.697 121.615 119.914 0.007 0.000 2.358 158 V HA -0.231 3.906 4.120 0.029 0.000 0.246 158 V C 1.950 178.063 176.094 0.031 0.000 1.047 158 V CA 1.742 64.046 62.300 0.007 0.000 1.035 158 V CB -0.393 31.422 31.823 -0.013 0.000 0.658 158 V HN 0.330 nan 8.190 nan 0.000 0.452 159 E N 0.010 120.227 120.200 0.027 0.000 2.058 159 E HA -0.297 4.070 4.350 0.029 0.000 0.194 159 E C 2.283 178.903 176.600 0.033 0.000 0.997 159 E CA 1.649 58.069 56.400 0.034 0.000 0.801 159 E CB -0.198 29.515 29.700 0.023 0.000 0.746 159 E HN 0.521 nan 8.360 nan 0.000 0.450 160 K N 0.968 121.383 120.400 0.025 0.000 2.057 160 K HA -0.168 4.169 4.320 0.029 0.000 0.207 160 K C 2.163 178.781 176.600 0.030 0.000 1.049 160 K CA 0.944 57.246 56.287 0.024 0.000 0.931 160 K CB -0.091 32.421 32.500 0.019 0.000 0.714 160 K HN 0.076 nan 8.250 nan 0.000 0.440 161 L N 1.060 122.303 121.223 0.033 0.000 1.989 161 L HA -0.261 4.096 4.340 0.029 0.000 0.211 161 L C 2.084 178.987 176.870 0.056 0.000 1.071 161 L CA 1.614 56.478 54.840 0.040 0.000 0.749 161 L CB -0.516 41.565 42.059 0.036 0.000 0.890 161 L HN 0.299 nan 8.230 nan 0.000 0.431 162 D N -0.776 119.669 120.400 0.076 0.000 2.178 162 D HA -0.178 4.479 4.640 0.029 0.000 0.201 162 D C 2.170 178.502 176.300 0.053 0.000 0.980 162 D CA 0.837 54.892 54.000 0.091 0.000 0.842 162 D CB -0.126 40.752 40.800 0.130 0.000 0.948 162 D HN 0.180 nan 8.370 nan 0.000 0.472 163 R N -0.030 120.495 120.500 0.041 0.000 2.080 163 R HA -0.104 4.253 4.340 0.029 0.000 0.236 163 R C 1.113 177.428 176.300 0.025 0.000 1.137 163 R CA 0.656 56.773 56.100 0.028 0.000 0.943 163 R CB -0.183 30.131 30.300 0.024 0.000 0.846 163 R HN 0.080 nan 8.270 nan 0.000 0.431 164 L N 0.000 121.239 121.223 0.027 0.000 2.949 164 L HA 0.000 4.357 4.340 0.029 0.000 0.249 164 L CA 0.000 54.854 54.840 0.024 0.000 0.813 164 L CB 0.000 42.074 42.059 0.025 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502