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 2z4m_1_H DATA FIRST_RESID 1 DATA SEQUENCE SMQDPIADML TRIRNGQAAN KAAVTMPSSK LKVAIANVLK EEGFIEDFKV DATA SEQUENCE EGDTKPELEL TLKYFQGKAV VESIQRVSRP GLRIYKRKDE LPKVMAGLGI DATA SEQUENCE AVVSTSKGVM TDRAARQAGL GGEIICYVA 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 0.000 174.595 174.600 -0.009 0.000 1.055 1 S CA 0.000 58.196 58.200 -0.007 0.000 1.107 1 S CB 0.000 63.197 63.200 -0.006 0.000 0.593 2 M N 2.476 122.070 119.600 -0.009 0.000 2.922 2 M HA 0.273 4.753 4.480 -0.000 0.000 0.294 2 M C 1.048 177.341 176.300 -0.012 0.000 1.556 2 M CA 0.459 55.752 55.300 -0.011 0.000 1.568 2 M CB -0.691 31.903 32.600 -0.010 0.000 1.462 2 M HN 0.682 nan 8.290 nan 0.000 0.489 3 Q N 0.348 120.140 119.800 -0.014 0.000 2.376 3 Q HA 0.074 4.414 4.340 -0.000 0.000 0.206 3 Q C -0.139 175.850 176.000 -0.018 0.000 0.921 3 Q CA 0.435 56.230 55.803 -0.013 0.000 0.911 3 Q CB 0.551 29.282 28.738 -0.013 0.000 1.032 3 Q HN 0.561 nan 8.270 nan 0.000 0.510 4 D N 0.703 121.090 120.400 -0.022 0.000 2.446 4 D HA 0.115 4.755 4.640 -0.000 0.000 0.251 4 D C -1.845 174.438 176.300 -0.030 0.000 1.137 4 D CA -2.213 51.770 54.000 -0.029 0.000 0.890 4 D CB 1.484 42.262 40.800 -0.036 0.000 1.071 4 D HN -0.125 nan 8.370 nan 0.000 0.528 5 P HA -0.105 nan 4.420 nan 0.000 0.217 5 P C 1.754 179.032 177.300 -0.036 0.000 1.151 5 P CA 0.233 63.316 63.100 -0.027 0.000 0.828 5 P CB 0.722 32.409 31.700 -0.023 0.000 0.788 6 I N 1.256 121.800 120.570 -0.044 0.000 2.091 6 I HA -0.239 3.931 4.170 -0.000 0.000 0.239 6 I C 2.695 178.777 176.117 -0.059 0.000 1.061 6 I CA 1.626 62.893 61.300 -0.055 0.000 1.317 6 I CB -2.032 35.929 38.000 -0.065 0.000 1.031 6 I HN -0.052 nan 8.210 nan 0.000 0.401 7 A N 0.586 123.370 122.820 -0.059 0.000 1.940 7 A HA -0.342 3.978 4.320 -0.000 0.000 0.221 7 A C 2.146 179.700 177.584 -0.050 0.000 1.190 7 A CA 2.552 54.553 52.037 -0.060 0.000 0.647 7 A CB -1.004 17.963 19.000 -0.055 0.000 0.821 7 A HN 0.500 nan 8.150 nan 0.000 0.457 8 D N -0.878 119.498 120.400 -0.041 0.000 2.106 8 D HA -0.211 4.429 4.640 -0.000 0.000 0.191 8 D C 1.952 178.232 176.300 -0.035 0.000 0.997 8 D CA 1.839 55.820 54.000 -0.032 0.000 0.834 8 D CB -0.345 40.440 40.800 -0.025 0.000 0.956 8 D HN 0.468 nan 8.370 nan 0.000 0.448 9 M N -0.348 119.228 119.600 -0.041 0.000 2.065 9 M HA -0.189 4.291 4.480 -0.000 0.000 0.259 9 M C 2.224 178.493 176.300 -0.053 0.000 1.069 9 M CA 1.340 56.612 55.300 -0.045 0.000 1.110 9 M CB -0.118 32.448 32.600 -0.057 0.000 1.328 9 M HN 0.085 nan 8.290 nan 0.000 0.405 10 L N -0.539 120.646 121.223 -0.064 0.000 2.017 10 L HA -0.216 4.124 4.340 -0.000 0.000 0.208 10 L C 2.671 179.505 176.870 -0.061 0.000 1.073 10 L CA 1.952 56.748 54.840 -0.073 0.000 0.745 10 L CB -1.720 40.288 42.059 -0.086 0.000 0.894 10 L HN 0.470 nan 8.230 nan 0.000 0.432 11 T N -2.130 112.394 114.554 -0.051 0.000 2.622 11 T HA -0.243 4.107 4.350 -0.000 0.000 0.266 11 T C 2.036 176.719 174.700 -0.029 0.000 1.047 11 T CA 0.988 63.065 62.100 -0.039 0.000 1.159 11 T CB -0.485 68.363 68.868 -0.033 0.000 0.863 11 T HN 0.186 nan 8.240 nan 0.000 0.422 12 R N 0.701 121.187 120.500 -0.024 0.000 2.119 12 R HA -0.088 4.252 4.340 -0.000 0.000 0.246 12 R C 2.530 178.825 176.300 -0.009 0.000 1.146 12 R CA 1.933 58.026 56.100 -0.012 0.000 0.962 12 R CB -0.811 29.484 30.300 -0.009 0.000 0.863 12 R HN 0.532 nan 8.270 nan 0.000 0.442 13 I N 0.519 121.076 120.570 -0.023 0.000 2.090 13 I HA -0.360 3.810 4.170 -0.000 0.000 0.236 13 I C 2.780 178.880 176.117 -0.029 0.000 1.064 13 I CA 1.772 63.056 61.300 -0.027 0.000 1.324 13 I CB -0.485 37.485 38.000 -0.050 0.000 1.044 13 I HN 0.227 nan 8.210 nan 0.000 0.399 14 R N 1.351 121.826 120.500 -0.041 0.000 2.103 14 R HA -0.203 4.137 4.340 -0.000 0.000 0.242 14 R C 1.866 178.159 176.300 -0.013 0.000 1.142 14 R CA 2.086 58.164 56.100 -0.037 0.000 0.960 14 R CB -0.802 29.473 30.300 -0.042 0.000 0.858 14 R HN 0.399 nan 8.270 nan 0.000 0.439 15 N N 0.462 119.158 118.700 -0.006 0.000 2.244 15 N HA -0.092 4.648 4.740 -0.000 0.000 0.183 15 N C 1.851 177.378 175.510 0.027 0.000 1.016 15 N CA 1.523 54.578 53.050 0.008 0.000 0.866 15 N CB -0.243 38.246 38.487 0.004 0.000 0.980 15 N HN 0.549 nan 8.380 nan 0.000 0.430 16 G N 1.260 110.078 108.800 0.030 0.000 2.394 16 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.214 16 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.214 16 G C 1.505 176.468 174.900 0.106 0.000 1.176 16 G CA 0.272 45.410 45.100 0.062 0.000 0.786 16 G HN 0.221 nan 8.290 nan 0.000 0.533 17 Q N 0.523 120.355 119.800 0.053 0.000 2.135 17 Q HA -0.089 4.251 4.340 -0.000 0.000 0.204 17 Q C 2.941 179.020 176.000 0.132 0.000 0.981 17 Q CA 1.493 57.316 55.803 0.033 0.000 0.856 17 Q CB -0.494 28.182 28.738 -0.103 0.000 0.902 17 Q HN 0.468 nan 8.270 nan 0.000 0.425 18 A N 0.758 123.625 122.820 0.078 0.000 1.969 18 A HA 0.037 4.357 4.320 -0.000 0.000 0.218 18 A C 2.115 179.751 177.584 0.086 0.000 1.169 18 A CA 1.435 53.517 52.037 0.075 0.000 0.635 18 A CB -0.325 18.700 19.000 0.041 0.000 0.810 18 A HN 0.326 nan 8.150 nan 0.000 0.445 19 A N -0.890 121.982 122.820 0.087 0.000 2.238 19 A HA 0.235 4.555 4.320 -0.000 0.000 0.208 19 A C 0.771 178.404 177.584 0.082 0.000 1.177 19 A CA 0.752 52.831 52.037 0.070 0.000 0.804 19 A CB -0.572 18.460 19.000 0.054 0.000 0.823 19 A HN 0.590 nan 8.150 nan 0.000 0.482 20 N N -1.021 117.770 118.700 0.152 0.000 2.713 20 N HA -0.154 4.586 4.740 -0.000 0.000 0.251 20 N C -0.316 175.205 175.510 0.018 0.000 1.117 20 N CA 1.281 54.391 53.050 0.101 0.000 0.770 20 N CB -1.314 37.166 38.487 -0.012 0.000 1.137 20 N HN 0.493 nan 8.380 nan 0.000 0.566 21 K N 0.526 120.992 120.400 0.110 0.000 2.448 21 K HA 0.265 4.585 4.320 -0.000 0.000 0.278 21 K C 1.507 178.168 176.600 0.102 0.000 1.009 21 K CA 0.702 57.035 56.287 0.076 0.000 0.995 21 K CB 0.507 33.057 32.500 0.084 0.000 0.917 21 K HN 0.236 nan 8.250 nan 0.000 0.481 22 A N 3.455 126.297 122.820 0.037 0.000 1.863 22 A HA -0.194 4.126 4.320 -0.000 0.000 0.218 22 A C 1.038 178.707 177.584 0.141 0.000 1.233 22 A CA 2.514 54.580 52.037 0.049 0.000 0.655 22 A CB -0.294 18.722 19.000 0.026 0.000 0.839 22 A HN 0.825 nan 8.150 nan 0.000 0.454 23 A N -3.304 119.583 122.820 0.111 0.000 3.005 23 A HA 0.719 5.039 4.320 -0.000 0.000 0.282 23 A C -0.766 176.872 177.584 0.089 0.000 1.218 23 A CA 0.276 52.383 52.037 0.116 0.000 0.703 23 A CB 0.567 19.625 19.000 0.097 0.000 1.387 23 A HN 1.590 nan 8.150 nan 0.000 0.592 24 V N -0.005 119.954 119.914 0.074 0.000 2.969 24 V HA 0.692 4.812 4.120 -0.000 0.000 0.304 24 V C -0.937 175.187 176.094 0.050 0.000 1.192 24 V CA 0.438 62.770 62.300 0.054 0.000 0.962 24 V CB 2.185 34.035 31.823 0.044 0.000 1.045 24 V HN 1.683 nan 8.190 nan 0.000 0.428 25 T N 4.436 119.014 114.554 0.039 0.000 2.916 25 T HA 0.925 5.274 4.350 -0.000 0.000 0.292 25 T C -0.559 174.156 174.700 0.025 0.000 1.055 25 T CA -0.570 61.552 62.100 0.036 0.000 1.009 25 T CB 1.876 70.765 68.868 0.035 0.000 1.118 25 T HN 1.643 nan 8.240 nan 0.000 0.497 26 M N -1.170 118.444 119.600 0.024 0.000 3.015 26 M HA 0.473 4.953 4.480 -0.000 0.000 0.272 26 M C -3.314 172.995 176.300 0.015 0.000 1.085 26 M CA -1.821 53.487 55.300 0.014 0.000 0.795 26 M CB 1.435 34.039 32.600 0.005 0.000 1.632 26 M HN 0.364 nan 8.290 nan 0.000 0.535 27 P HA 0.144 nan 4.420 nan 0.000 0.271 27 P C -0.419 176.886 177.300 0.009 0.000 1.233 27 P CA 0.243 63.349 63.100 0.011 0.000 0.764 27 P CB 0.865 32.569 31.700 0.006 0.000 0.825 28 S N 2.556 118.266 115.700 0.017 0.000 2.645 28 S HA 0.663 5.133 4.470 -0.000 0.000 0.266 28 S C 0.105 174.711 174.600 0.009 0.000 1.258 28 S CA -0.448 57.761 58.200 0.015 0.000 0.990 28 S CB 0.460 63.682 63.200 0.036 0.000 0.967 28 S HN 0.668 nan 8.310 nan 0.000 0.556 29 S N -0.684 115.018 115.700 0.004 0.000 2.558 29 S HA 0.427 4.897 4.470 -0.000 0.000 0.277 29 S C 0.211 174.811 174.600 -0.000 0.000 1.143 29 S CA -1.108 57.094 58.200 0.002 0.000 0.865 29 S CB 1.235 64.432 63.200 -0.005 0.000 1.102 29 S HN 0.701 nan 8.310 nan 0.000 0.454 30 K N -0.139 120.264 120.400 0.006 0.000 2.081 30 K HA -0.248 4.072 4.320 -0.000 0.000 0.222 30 K C 1.748 178.344 176.600 -0.005 0.000 1.055 30 K CA 2.246 58.537 56.287 0.007 0.000 0.954 30 K CB -0.533 31.972 32.500 0.008 0.000 0.732 30 K HN 0.534 nan 8.250 nan 0.000 0.458 31 L N 1.726 122.941 121.223 -0.013 0.000 2.017 31 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 31 L C 1.987 178.829 176.870 -0.046 0.000 1.073 31 L CA 1.790 56.615 54.840 -0.025 0.000 0.745 31 L CB -0.399 41.645 42.059 -0.024 0.000 0.894 31 L HN 0.103 nan 8.230 nan 0.000 0.432 32 K N -1.105 119.266 120.400 -0.048 0.000 2.089 32 K HA -0.206 4.114 4.320 -0.000 0.000 0.210 32 K C 1.907 178.436 176.600 -0.117 0.000 1.048 32 K CA 1.828 58.071 56.287 -0.072 0.000 0.926 32 K CB -0.483 31.985 32.500 -0.053 0.000 0.714 32 K HN 0.275 nan 8.250 nan 0.000 0.448 33 V N 1.219 121.078 119.914 -0.091 0.000 2.223 33 V HA -0.292 3.828 4.120 -0.000 0.000 0.244 33 V C 2.407 178.399 176.094 -0.170 0.000 1.045 33 V CA 2.054 64.275 62.300 -0.131 0.000 1.000 33 V CB -0.933 30.892 31.823 0.003 0.000 0.635 33 V HN 0.401 nan 8.190 nan 0.000 0.445 34 A N 0.287 123.063 122.820 -0.073 0.000 1.909 34 A HA -0.310 4.010 4.320 -0.000 0.000 0.221 34 A C 2.133 179.663 177.584 -0.089 0.000 1.223 34 A CA 2.785 54.791 52.037 -0.051 0.000 0.658 34 A CB -0.864 18.122 19.000 -0.023 0.000 0.831 34 A HN 0.577 nan 8.150 nan 0.000 0.462 35 I N -0.395 120.112 120.570 -0.104 0.000 2.127 35 I HA -0.315 3.855 4.170 -0.000 0.000 0.241 35 I C 2.988 179.008 176.117 -0.162 0.000 1.075 35 I CA 1.355 62.590 61.300 -0.107 0.000 1.334 35 I CB -0.679 37.259 38.000 -0.104 0.000 1.040 35 I HN 0.368 nan 8.210 nan 0.000 0.405 36 A N 0.948 123.595 122.820 -0.288 0.000 1.892 36 A HA -0.305 4.015 4.320 -0.000 0.000 0.218 36 A C 2.243 179.536 177.584 -0.484 0.000 1.188 36 A CA 2.365 54.119 52.037 -0.472 0.000 0.631 36 A CB -1.165 17.334 19.000 -0.835 0.000 0.822 36 A HN 0.592 nan 8.150 nan 0.000 0.447 37 N N 0.131 118.561 118.700 -0.450 0.000 2.036 37 N HA -0.172 4.568 4.740 -0.000 0.000 0.195 37 N C 1.759 177.291 175.510 0.038 0.000 1.037 37 N CA 2.311 55.329 53.050 -0.052 0.000 0.855 37 N CB -0.226 38.308 38.487 0.078 0.000 1.033 37 N HN 0.246 nan 8.380 nan 0.000 0.423 38 V N 2.168 122.084 119.914 0.004 0.000 2.324 38 V HA -0.243 3.877 4.120 -0.000 0.000 0.250 38 V C 2.546 178.696 176.094 0.093 0.000 1.060 38 V CA 1.391 63.718 62.300 0.046 0.000 1.042 38 V CB -0.632 31.210 31.823 0.032 0.000 0.650 38 V HN 0.313 nan 8.190 nan 0.000 0.450 39 L N 0.027 121.294 121.223 0.072 0.000 2.042 39 L HA -0.232 4.108 4.340 -0.000 0.000 0.210 39 L C 2.585 179.567 176.870 0.188 0.000 1.076 39 L CA 2.272 57.213 54.840 0.169 0.000 0.749 39 L CB -0.690 41.404 42.059 0.058 0.000 0.893 39 L HN 0.358 nan 8.230 nan 0.000 0.432 40 K N 0.062 120.545 120.400 0.138 0.000 2.116 40 K HA -0.127 4.193 4.320 -0.000 0.000 0.203 40 K C 1.871 178.526 176.600 0.093 0.000 1.052 40 K CA 0.909 57.290 56.287 0.156 0.000 0.952 40 K CB 0.107 32.778 32.500 0.285 0.000 0.729 40 K HN 0.185 nan 8.250 nan 0.000 0.446 41 E N 0.763 121.018 120.200 0.092 0.000 2.338 41 E HA -0.132 4.218 4.350 -0.000 0.000 0.197 41 E C 0.882 177.481 176.600 -0.002 0.000 1.007 41 E CA 0.770 57.199 56.400 0.048 0.000 0.849 41 E CB 0.219 29.953 29.700 0.057 0.000 0.774 41 E HN 0.365 nan 8.360 nan 0.000 0.506 42 E N -0.460 119.733 120.200 -0.012 0.000 2.501 42 E HA 0.145 4.495 4.350 -0.000 0.000 0.201 42 E C 0.801 177.145 176.600 -0.426 0.000 1.016 42 E CA 0.177 56.487 56.400 -0.150 0.000 0.920 42 E CB 0.670 30.373 29.700 0.004 0.000 1.023 42 E HN 0.265 nan 8.360 nan 0.000 0.474 43 G N 1.357 110.010 108.800 -0.244 0.000 2.221 43 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.265 43 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.265 43 G C 0.379 175.079 174.900 -0.333 0.000 1.041 43 G CA 0.349 45.290 45.100 -0.266 0.000 0.807 43 G HN 0.262 nan 8.290 nan 0.000 0.502 44 F N -0.208 119.735 119.950 -0.012 0.000 2.731 44 F HA 0.417 4.944 4.527 0.000 0.000 0.298 44 F C 1.471 177.256 175.800 -0.024 0.000 1.106 44 F CA 0.323 58.306 58.000 -0.027 0.000 1.329 44 F CB 0.359 39.340 39.000 -0.031 0.000 1.100 44 F HN 0.424 nan 8.300 nan 0.000 0.592 45 I N -4.669 115.994 120.570 0.154 0.000 2.827 45 I HA 0.391 4.561 4.170 -0.000 0.000 0.298 45 I C 0.819 177.005 176.117 0.114 0.000 1.235 45 I CA -0.872 60.501 61.300 0.121 0.000 1.021 45 I CB 1.756 39.834 38.000 0.132 0.000 1.259 45 I HN -0.351 nan 8.210 nan 0.000 0.427 46 E N 1.776 122.045 120.200 0.115 0.000 2.038 46 E HA -0.124 4.226 4.350 -0.000 0.000 0.195 46 E C -0.114 176.550 176.600 0.107 0.000 1.000 46 E CA 2.113 58.574 56.400 0.102 0.000 0.803 46 E CB 0.109 29.872 29.700 0.105 0.000 0.750 46 E HN 0.886 nan 8.360 nan 0.000 0.448 47 D N -3.274 117.215 120.400 0.149 0.000 3.522 47 D HA 0.279 4.918 4.640 -0.000 0.000 0.363 47 D C -1.680 174.807 176.300 0.311 0.000 1.509 47 D CA -0.357 53.742 54.000 0.166 0.000 0.907 47 D CB 0.404 41.210 40.800 0.009 0.000 1.485 47 D HN -0.039 nan 8.370 nan 0.000 0.560 48 F N -1.516 118.451 119.950 0.028 0.000 2.799 48 F HA 0.745 5.272 4.527 -0.000 0.000 0.316 48 F C -1.782 174.030 175.800 0.021 0.000 1.155 48 F CA -0.982 57.034 58.000 0.026 0.000 0.916 48 F CB 0.841 39.856 39.000 0.025 0.000 1.294 48 F HN 0.400 nan 8.300 nan 0.000 0.447 49 K N 0.652 121.124 120.400 0.120 0.000 2.509 49 K HA 0.797 5.117 4.320 -0.000 0.000 0.266 49 K C -2.327 174.350 176.600 0.129 0.000 0.987 49 K CA -0.780 55.519 56.287 0.019 0.000 0.868 49 K CB 2.463 34.957 32.500 -0.011 0.000 1.421 49 K HN 1.186 nan 8.250 nan 0.000 0.444 50 V N 2.480 122.442 119.914 0.081 0.000 2.340 50 V HA 0.428 4.548 4.120 -0.000 0.000 0.277 50 V C -0.666 175.456 176.094 0.047 0.000 1.017 50 V CA -0.352 62.000 62.300 0.086 0.000 0.820 50 V CB 0.784 32.667 31.823 0.100 0.000 1.028 50 V HN 0.848 nan 8.190 nan 0.000 0.436 51 E N 4.362 124.587 120.200 0.041 0.000 2.351 51 E HA 0.630 4.980 4.350 -0.000 0.000 0.255 51 E C 0.386 177.001 176.600 0.025 0.000 1.188 51 E CA 0.540 56.956 56.400 0.027 0.000 0.940 51 E CB 1.607 31.322 29.700 0.025 0.000 1.094 51 E HN 1.438 nan 8.360 nan 0.000 0.474 52 G N 1.538 110.349 108.800 0.019 0.000 2.731 52 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.686 52 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.686 52 G C -0.160 174.750 174.900 0.016 0.000 1.395 52 G CA -0.036 45.073 45.100 0.017 0.000 0.870 52 G HN 0.649 nan 8.290 nan 0.000 0.591 53 D N -0.379 120.029 120.400 0.013 0.000 3.012 53 D HA 0.043 4.683 4.640 -0.000 0.000 0.284 53 D C 2.448 178.755 176.300 0.012 0.000 1.259 53 D CA 1.341 55.348 54.000 0.013 0.000 1.036 53 D CB -0.281 40.525 40.800 0.010 0.000 1.167 53 D HN 0.559 nan 8.370 nan 0.000 0.429 54 T N 0.656 115.216 114.554 0.011 0.000 2.770 54 T HA -0.048 4.302 4.350 -0.000 0.000 0.263 54 T C 0.658 175.364 174.700 0.011 0.000 1.039 54 T CA 0.855 62.961 62.100 0.010 0.000 1.142 54 T CB 0.067 68.940 68.868 0.008 0.000 0.868 54 T HN -0.193 nan 8.240 nan 0.000 0.435 55 K N 3.436 123.843 120.400 0.011 0.000 2.257 55 K HA 0.325 4.645 4.320 -0.000 0.000 0.270 55 K C -2.611 173.998 176.600 0.015 0.000 1.098 55 K CA -2.067 54.227 56.287 0.012 0.000 0.943 55 K CB 1.370 33.877 32.500 0.011 0.000 1.316 55 K HN 0.443 nan 8.250 nan 0.000 0.447 56 P HA 0.127 nan 4.420 nan 0.000 0.271 56 P C -0.404 176.912 177.300 0.025 0.000 1.216 56 P CA -0.031 63.083 63.100 0.023 0.000 0.771 56 P CB 1.123 32.837 31.700 0.024 0.000 0.864 57 E N 1.878 122.097 120.200 0.033 0.000 2.355 57 E HA 0.664 5.014 4.350 -0.000 0.000 0.261 57 E C -1.332 175.299 176.600 0.053 0.000 0.943 57 E CA -0.945 55.477 56.400 0.036 0.000 0.806 57 E CB 1.335 31.056 29.700 0.034 0.000 1.286 57 E HN 0.337 nan 8.360 nan 0.000 0.424 58 L N 1.996 123.254 121.223 0.059 0.000 2.492 58 L HA 0.310 4.650 4.340 -0.000 0.000 0.259 58 L C -1.016 175.914 176.870 0.100 0.000 1.229 58 L CA -0.145 54.748 54.840 0.088 0.000 0.903 58 L CB 0.808 42.902 42.059 0.058 0.000 1.114 58 L HN 0.573 nan 8.230 nan 0.000 0.494 59 E N 3.475 123.742 120.200 0.112 0.000 2.214 59 E HA -0.047 4.303 4.350 -0.000 0.000 0.291 59 E C -0.285 176.406 176.600 0.151 0.000 1.137 59 E CA -0.134 56.328 56.400 0.103 0.000 1.175 59 E CB 0.083 29.830 29.700 0.077 0.000 1.071 59 E HN 0.241 nan 8.360 nan 0.000 0.467 60 L N 3.058 124.363 121.223 0.136 0.000 2.342 60 L HA 0.062 4.402 4.340 -0.000 0.000 0.285 60 L C 0.350 177.296 176.870 0.127 0.000 1.095 60 L CA -0.036 54.895 54.840 0.152 0.000 0.843 60 L CB 0.379 42.483 42.059 0.074 0.000 1.201 60 L HN 0.188 nan 8.230 nan 0.000 0.445 61 T N 2.693 117.338 114.554 0.151 0.000 2.913 61 T HA 0.484 4.834 4.350 -0.000 0.000 0.297 61 T C 0.020 174.799 174.700 0.133 0.000 1.029 61 T CA -0.766 61.414 62.100 0.133 0.000 1.104 61 T CB 1.024 69.966 68.868 0.124 0.000 0.964 61 T HN 0.378 nan 8.240 nan 0.000 0.532 62 L N 1.843 123.162 121.223 0.159 0.000 2.334 62 L HA 0.574 4.914 4.340 -0.000 0.000 0.275 62 L C 0.273 177.251 176.870 0.180 0.000 1.036 62 L CA -0.312 54.607 54.840 0.133 0.000 0.807 62 L CB 1.631 43.796 42.059 0.177 0.000 1.231 62 L HN 0.780 nan 8.230 nan 0.000 0.438 63 K N 2.053 122.455 120.400 0.003 0.000 2.221 63 K HA 0.523 4.843 4.320 -0.000 0.000 0.258 63 K C -1.893 174.650 176.600 -0.095 0.000 0.944 63 K CA -0.553 55.785 56.287 0.084 0.000 0.823 63 K CB 1.062 33.607 32.500 0.075 0.000 1.113 63 K HN 0.403 nan 8.250 nan 0.000 0.431 64 Y N 4.135 124.500 120.300 0.107 0.000 2.327 64 Y HA 0.166 4.716 4.550 -0.000 0.000 0.325 64 Y C 0.266 176.262 175.900 0.160 0.000 0.999 64 Y CA -1.060 57.110 58.100 0.116 0.000 1.195 64 Y CB 0.827 39.328 38.460 0.068 0.000 1.132 64 Y HN 0.622 nan 8.280 nan 0.000 0.455 65 F N 2.075 122.102 119.950 0.128 0.000 1.990 65 F HA -0.005 4.522 4.527 -0.000 0.000 0.293 65 F C 1.137 176.990 175.800 0.087 0.000 1.244 65 F CA 1.362 59.412 58.000 0.083 0.000 1.153 65 F CB -0.180 38.849 39.000 0.047 0.000 0.975 65 F HN 0.532 nan 8.300 nan 0.000 0.492 66 Q N -0.834 118.677 119.800 -0.481 0.000 2.782 66 Q HA 0.287 4.627 4.340 -0.000 0.000 0.186 66 Q C 1.279 177.200 176.000 -0.131 0.000 1.106 66 Q CA 0.051 55.549 55.803 -0.508 0.000 0.757 66 Q CB -0.539 27.845 28.738 -0.590 0.000 3.979 66 Q HN 0.544 nan 8.270 nan 0.000 0.389 67 G N 0.397 109.138 108.800 -0.099 0.000 3.229 67 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.214 67 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.214 67 G C -0.019 174.907 174.900 0.043 0.000 1.256 67 G CA 0.509 45.596 45.100 -0.021 0.000 1.042 67 G HN -0.009 nan 8.290 nan 0.000 0.497 68 K N -0.860 119.592 120.400 0.087 0.000 2.509 68 K HA 0.711 5.031 4.320 -0.000 0.000 0.266 68 K C -0.654 176.067 176.600 0.201 0.000 0.987 68 K CA -0.699 55.669 56.287 0.134 0.000 0.868 68 K CB 1.619 34.184 32.500 0.108 0.000 1.421 68 K HN -0.008 nan 8.250 nan 0.000 0.444 69 A N 1.738 124.644 122.820 0.144 0.000 2.327 69 A HA 0.373 4.693 4.320 -0.000 0.000 0.283 69 A C 0.902 178.470 177.584 -0.026 0.000 1.127 69 A CA -0.446 51.565 52.037 -0.044 0.000 0.810 69 A CB 0.567 19.468 19.000 -0.165 0.000 1.066 69 A HN 0.479 nan 8.150 nan 0.000 0.492 70 V N 2.448 122.323 119.914 -0.066 0.000 2.214 70 V HA -0.196 3.924 4.120 -0.000 0.000 0.247 70 V C 1.312 177.453 176.094 0.079 0.000 1.051 70 V CA 1.996 64.329 62.300 0.055 0.000 1.003 70 V CB -0.758 31.106 31.823 0.069 0.000 0.635 70 V HN 0.608 nan 8.190 nan 0.000 0.447 71 V N 3.296 123.221 119.914 0.017 0.000 2.416 71 V HA 0.001 4.121 4.120 -0.000 0.000 0.260 71 V C 1.609 177.684 176.094 -0.033 0.000 1.018 71 V CA 0.511 62.796 62.300 -0.025 0.000 1.120 71 V CB -0.097 31.669 31.823 -0.094 0.000 1.081 71 V HN 0.739 nan 8.190 nan 0.000 0.474 72 E N 2.611 122.810 120.200 -0.001 0.000 2.299 72 E HA 0.010 4.360 4.350 -0.000 0.000 0.193 72 E C 0.718 177.309 176.600 -0.015 0.000 0.998 72 E CA 0.563 56.966 56.400 0.005 0.000 0.851 72 E CB 0.600 30.319 29.700 0.031 0.000 0.795 72 E HN 0.559 nan 8.360 nan 0.000 0.492 73 S N -0.313 115.361 115.700 -0.042 0.000 2.584 73 S HA 0.525 4.995 4.470 -0.000 0.000 0.280 73 S C -1.641 172.908 174.600 -0.085 0.000 1.162 73 S CA -0.843 57.329 58.200 -0.047 0.000 0.951 73 S CB 0.590 63.778 63.200 -0.020 0.000 1.108 73 S HN 0.305 nan 8.310 nan 0.000 0.464 74 I N 3.860 124.379 120.570 -0.085 0.000 2.563 74 I HA 0.505 4.675 4.170 -0.000 0.000 0.281 74 I C -1.769 174.294 176.117 -0.089 0.000 1.110 74 I CA -0.208 61.026 61.300 -0.110 0.000 1.073 74 I CB 1.422 39.332 38.000 -0.151 0.000 1.215 74 I HN 0.595 nan 8.210 nan 0.000 0.460 75 Q N 4.891 124.639 119.800 -0.087 0.000 2.345 75 Q HA 0.541 4.881 4.340 -0.000 0.000 0.268 75 Q C -0.582 175.318 176.000 -0.167 0.000 1.054 75 Q CA -0.654 55.086 55.803 -0.106 0.000 0.835 75 Q CB 2.045 30.731 28.738 -0.086 0.000 1.339 75 Q HN 0.625 nan 8.270 nan 0.000 0.447 76 R N 0.373 120.777 120.500 -0.159 0.000 2.738 76 R HA 0.327 4.667 4.340 -0.000 0.000 0.268 76 R C -0.324 175.812 176.300 -0.274 0.000 1.062 76 R CA 0.303 56.290 56.100 -0.188 0.000 1.158 76 R CB 0.250 30.468 30.300 -0.137 0.000 1.046 76 R HN 0.547 nan 8.270 nan 0.000 0.493 77 V N 0.653 120.381 119.914 -0.310 0.000 4.233 77 V HA 0.115 4.235 4.120 -0.000 0.000 0.183 77 V C 0.314 176.261 176.094 -0.246 0.000 1.097 77 V CA 0.522 62.591 62.300 -0.385 0.000 1.385 77 V CB 0.316 31.786 31.823 -0.588 0.000 1.805 77 V HN 0.795 nan 8.190 nan 0.000 0.496 78 S N 3.005 118.568 115.700 -0.229 0.000 4.117 78 S HA 0.105 4.575 4.470 -0.000 0.000 0.191 78 S C 0.645 175.146 174.600 -0.164 0.000 1.308 78 S CA -0.383 57.693 58.200 -0.206 0.000 0.906 78 S CB -1.088 61.953 63.200 -0.265 0.000 1.565 78 S HN 0.469 nan 8.310 nan 0.000 0.439 79 R N 2.335 122.755 120.500 -0.134 0.000 2.726 79 R HA 0.432 4.772 4.340 -0.000 0.000 0.272 79 R C -2.419 173.835 176.300 -0.076 0.000 1.097 79 R CA -1.406 54.634 56.100 -0.100 0.000 1.198 79 R CB -0.501 29.746 30.300 -0.088 0.000 1.114 79 R HN 0.206 nan 8.270 nan 0.000 0.550 80 P HA -0.003 nan 4.420 nan 0.000 0.275 80 P C 0.289 177.573 177.300 -0.026 0.000 1.270 80 P CA 0.597 63.676 63.100 -0.034 0.000 0.791 80 P CB 0.138 31.822 31.700 -0.027 0.000 1.089 81 G N -0.788 108.005 108.800 -0.011 0.000 2.200 81 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.267 81 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.267 81 G C 0.164 175.060 174.900 -0.007 0.000 0.993 81 G CA 0.509 45.605 45.100 -0.006 0.000 0.701 81 G HN 0.662 nan 8.290 nan 0.000 0.524 82 L N -0.488 120.729 121.223 -0.011 0.000 2.447 82 L HA 0.216 4.556 4.340 -0.000 0.000 0.250 82 L C 0.080 176.930 176.870 -0.033 0.000 1.275 82 L CA -0.516 54.316 54.840 -0.013 0.000 0.860 82 L CB -0.336 41.709 42.059 -0.024 0.000 1.024 82 L HN 0.140 nan 8.230 nan 0.000 0.574 83 R N 1.433 121.925 120.500 -0.012 0.000 2.801 83 R HA 0.587 4.927 4.340 -0.000 0.000 0.273 83 R C -0.322 175.904 176.300 -0.124 0.000 1.080 83 R CA -0.206 55.842 56.100 -0.086 0.000 1.197 83 R CB 1.030 31.346 30.300 0.027 0.000 1.109 83 R HN 0.487 nan 8.270 nan 0.000 0.535 84 I N 1.326 121.673 120.570 -0.371 0.000 2.586 84 I HA 0.239 4.409 4.170 -0.000 0.000 0.288 84 I C -1.401 174.441 176.117 -0.459 0.000 1.147 84 I CA -0.637 60.513 61.300 -0.251 0.000 1.047 84 I CB 1.586 39.493 38.000 -0.155 0.000 1.244 84 I HN 0.373 nan 8.210 nan 0.000 0.429 85 Y N 5.340 125.643 120.300 0.005 0.000 2.391 85 Y HA 0.596 5.146 4.550 -0.000 0.000 0.341 85 Y C -0.134 175.774 175.900 0.013 0.000 0.965 85 Y CA -0.981 57.124 58.100 0.008 0.000 1.067 85 Y CB 1.721 40.184 38.460 0.004 0.000 1.199 85 Y HN 0.275 nan 8.280 nan 0.000 0.450 86 K N 2.401 122.886 120.400 0.141 0.000 2.350 86 K HA 0.602 4.922 4.320 -0.000 0.000 0.241 86 K C -0.348 176.301 176.600 0.081 0.000 0.994 86 K CA -1.061 55.282 56.287 0.092 0.000 0.839 86 K CB 2.221 34.758 32.500 0.063 0.000 1.244 86 K HN 0.704 nan 8.250 nan 0.000 0.443 87 R N 0.875 121.409 120.500 0.056 0.000 2.553 87 R HA 0.187 4.527 4.340 -0.000 0.000 0.263 87 R C 1.598 177.918 176.300 0.034 0.000 1.066 87 R CA -0.573 55.552 56.100 0.042 0.000 1.135 87 R CB 0.559 30.878 30.300 0.031 0.000 1.148 87 R HN 0.618 nan 8.270 nan 0.000 0.558 88 K N 0.627 121.043 120.400 0.027 0.000 2.113 88 K HA -0.183 4.137 4.320 -0.000 0.000 0.208 88 K C 0.465 177.074 176.600 0.016 0.000 1.047 88 K CA 2.116 58.416 56.287 0.021 0.000 0.928 88 K CB -0.161 32.349 32.500 0.016 0.000 0.716 88 K HN 0.622 nan 8.250 nan 0.000 0.446 89 D N 0.308 120.716 120.400 0.014 0.000 2.336 89 D HA 0.002 4.642 4.640 -0.000 0.000 0.228 89 D C 1.012 177.319 176.300 0.011 0.000 1.120 89 D CA 0.113 54.119 54.000 0.010 0.000 0.839 89 D CB 0.786 41.591 40.800 0.008 0.000 0.932 89 D HN 0.498 nan 8.370 nan 0.000 0.509 90 E N -0.171 120.040 120.200 0.017 0.000 2.485 90 E HA 0.203 4.553 4.350 -0.000 0.000 0.213 90 E C 0.436 177.047 176.600 0.018 0.000 0.923 90 E CA -0.236 56.176 56.400 0.020 0.000 1.054 90 E CB 0.250 29.968 29.700 0.032 0.000 1.077 90 E HN 0.151 nan 8.360 nan 0.000 0.509 91 L N 4.519 125.752 121.223 0.017 0.000 2.667 91 L HA 0.025 4.365 4.340 -0.000 0.000 0.278 91 L C -1.716 175.148 176.870 -0.011 0.000 1.217 91 L CA -0.794 54.054 54.840 0.013 0.000 0.935 91 L CB -0.457 41.609 42.059 0.010 0.000 1.193 91 L HN 0.182 nan 8.230 nan 0.000 0.493 92 P HA 0.055 nan 4.420 nan 0.000 0.272 92 P C -0.885 176.335 177.300 -0.134 0.000 1.230 92 P CA -0.431 62.612 63.100 -0.094 0.000 0.788 92 P CB 0.913 32.526 31.700 -0.145 0.000 0.949 93 K N 1.463 121.769 120.400 -0.157 0.000 2.484 93 K HA 0.283 4.603 4.320 -0.000 0.000 0.226 93 K C -0.733 175.755 176.600 -0.187 0.000 1.031 93 K CA -0.696 55.511 56.287 -0.133 0.000 1.026 93 K CB 0.370 32.822 32.500 -0.081 0.000 1.412 93 K HN 0.164 nan 8.250 nan 0.000 0.492 94 V N 5.513 125.283 119.914 -0.241 0.000 2.539 94 V HA -0.128 3.992 4.120 -0.000 0.000 0.300 94 V C 0.976 176.997 176.094 -0.122 0.000 1.019 94 V CA 0.680 62.827 62.300 -0.255 0.000 1.160 94 V CB -0.002 31.696 31.823 -0.209 0.000 0.901 94 V HN 1.007 nan 8.190 nan 0.000 0.481 95 M N 5.325 124.861 119.600 -0.107 0.000 2.516 95 M HA -0.294 4.186 4.480 -0.000 0.000 0.183 95 M C 0.875 177.150 176.300 -0.040 0.000 0.928 95 M CA 0.749 56.017 55.300 -0.052 0.000 0.573 95 M CB -1.014 31.574 32.600 -0.020 0.000 1.126 95 M HN 1.704 nan 8.290 nan 0.000 0.859 96 A N -0.216 122.574 122.820 -0.050 0.000 2.767 96 A HA -0.098 4.222 4.320 -0.000 0.000 0.282 96 A C 2.095 179.660 177.584 -0.032 0.000 1.416 96 A CA 2.421 54.435 52.037 -0.038 0.000 0.932 96 A CB -2.254 16.731 19.000 -0.025 0.000 0.979 96 A HN 2.478 nan 8.150 nan 0.000 0.616 97 G N -2.870 105.909 108.800 -0.035 0.000 2.339 97 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.209 97 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.209 97 G C 0.934 175.831 174.900 -0.005 0.000 1.015 97 G CA 0.454 45.540 45.100 -0.023 0.000 0.635 97 G HN 1.127 nan 8.290 nan 0.000 0.499 98 L N 1.492 122.714 121.223 -0.001 0.000 2.187 98 L HA 0.226 4.566 4.340 -0.000 0.000 0.213 98 L C 1.939 178.846 176.870 0.062 0.000 1.100 98 L CA 1.249 56.099 54.840 0.017 0.000 0.765 98 L CB -0.811 41.256 42.059 0.013 0.000 0.904 98 L HN 0.490 nan 8.230 nan 0.000 0.437 99 G N -0.071 108.759 108.800 0.050 0.000 2.461 99 G HA2 0.590 4.550 3.960 -0.000 0.000 0.329 99 G HA3 0.590 4.550 3.960 -0.000 0.000 0.329 99 G C -0.830 174.114 174.900 0.072 0.000 1.170 99 G CA -0.473 44.680 45.100 0.088 0.000 0.935 99 G HN 0.072 nan 8.290 nan 0.000 0.492 100 I N -2.231 118.401 120.570 0.103 0.000 2.910 100 I HA 0.855 5.025 4.170 -0.000 0.000 0.310 100 I C -0.019 176.120 176.117 0.037 0.000 1.043 100 I CA -1.658 59.693 61.300 0.084 0.000 1.053 100 I CB 2.481 40.596 38.000 0.191 0.000 1.242 100 I HN 0.588 nan 8.210 nan 0.000 0.452 101 A N 4.045 126.893 122.820 0.046 0.000 2.483 101 A HA 0.664 4.984 4.320 -0.000 0.000 0.308 101 A C -0.589 177.045 177.584 0.084 0.000 1.291 101 A CA -0.668 51.434 52.037 0.107 0.000 0.774 101 A CB 0.240 19.283 19.000 0.072 0.000 1.134 101 A HN 0.645 nan 8.150 nan 0.000 0.471 102 V N 2.840 122.790 119.914 0.061 0.000 2.475 102 V HA 0.161 4.281 4.120 -0.000 0.000 0.292 102 V C 0.297 176.402 176.094 0.018 0.000 1.003 102 V CA 0.377 62.692 62.300 0.024 0.000 1.120 102 V CB 0.138 31.954 31.823 -0.011 0.000 0.937 102 V HN 0.533 nan 8.190 nan 0.000 0.476 103 V N 3.952 123.877 119.914 0.018 0.000 2.823 103 V HA 0.473 4.593 4.120 -0.000 0.000 0.312 103 V C 0.124 176.222 176.094 0.007 0.000 1.072 103 V CA -0.522 61.785 62.300 0.011 0.000 0.937 103 V CB 2.329 34.168 31.823 0.026 0.000 1.013 103 V HN 0.815 nan 8.190 nan 0.000 0.430 104 S N 2.858 118.559 115.700 0.002 0.000 2.434 104 S HA 0.460 4.930 4.470 -0.000 0.000 0.318 104 S C 0.139 174.757 174.600 0.032 0.000 1.062 104 S CA -0.211 57.996 58.200 0.012 0.000 1.116 104 S CB 0.181 63.384 63.200 0.005 0.000 0.977 104 S HN 1.072 nan 8.310 nan 0.000 0.480 105 T N 1.656 116.229 114.554 0.030 0.000 2.862 105 T HA 0.358 4.708 4.350 -0.000 0.000 0.276 105 T C 1.243 175.963 174.700 0.034 0.000 0.974 105 T CA -0.371 61.751 62.100 0.036 0.000 0.966 105 T CB 1.149 70.035 68.868 0.029 0.000 1.072 105 T HN 0.434 nan 8.240 nan 0.000 0.538 106 S N -0.464 115.256 115.700 0.033 0.000 2.547 106 S HA 0.011 4.481 4.470 -0.000 0.000 0.235 106 S C 1.504 176.117 174.600 0.021 0.000 0.980 106 S CA 0.465 58.681 58.200 0.027 0.000 0.941 106 S CB -0.564 62.650 63.200 0.023 0.000 0.763 106 S HN 0.590 nan 8.310 nan 0.000 0.532 107 K N 0.104 120.517 120.400 0.021 0.000 2.335 107 K HA 0.361 4.681 4.320 -0.000 0.000 0.195 107 K C 0.955 177.566 176.600 0.019 0.000 1.058 107 K CA 0.726 57.024 56.287 0.018 0.000 0.988 107 K CB 0.891 33.401 32.500 0.017 0.000 0.880 107 K HN 0.391 nan 8.250 nan 0.000 0.513 108 G N -0.190 108.622 108.800 0.020 0.000 2.336 108 G HA2 0.019 3.979 3.960 -0.000 0.000 0.300 108 G HA3 0.019 3.979 3.960 -0.000 0.000 0.300 108 G C -1.473 173.437 174.900 0.017 0.000 1.375 108 G CA -0.926 44.185 45.100 0.019 0.000 0.885 108 G HN -0.197 nan 8.290 nan 0.000 0.599 109 V N 2.241 122.162 119.914 0.013 0.000 2.341 109 V HA 0.401 4.521 4.120 -0.000 0.000 0.248 109 V C 1.111 177.213 176.094 0.013 0.000 1.107 109 V CA 0.512 62.816 62.300 0.008 0.000 1.069 109 V CB -0.590 31.231 31.823 -0.004 0.000 1.177 109 V HN 0.766 nan 8.190 nan 0.000 0.492 110 M N 2.768 122.378 119.600 0.018 0.000 2.872 110 M HA 0.718 5.198 4.480 -0.000 0.000 0.290 110 M C 0.253 176.569 176.300 0.027 0.000 1.180 110 M CA -0.580 54.734 55.300 0.023 0.000 0.839 110 M CB 1.867 34.480 32.600 0.022 0.000 1.667 110 M HN 0.387 nan 8.290 nan 0.000 0.512 111 T N -1.566 113.007 114.554 0.032 0.000 2.899 111 T HA 0.157 4.507 4.350 -0.000 0.000 0.284 111 T C 0.883 175.601 174.700 0.031 0.000 1.004 111 T CA -0.023 62.100 62.100 0.040 0.000 1.043 111 T CB 0.642 69.540 68.868 0.049 0.000 1.013 111 T HN 0.800 nan 8.240 nan 0.000 0.518 112 D N 1.785 122.203 120.400 0.030 0.000 2.106 112 D HA -0.271 4.369 4.640 -0.000 0.000 0.191 112 D C 1.891 178.198 176.300 0.013 0.000 0.997 112 D CA 1.060 55.071 54.000 0.020 0.000 0.834 112 D CB -0.415 40.389 40.800 0.007 0.000 0.956 112 D HN 0.619 nan 8.370 nan 0.000 0.448 113 R N 1.847 122.354 120.500 0.012 0.000 2.122 113 R HA -0.215 4.125 4.340 -0.000 0.000 0.236 113 R C 2.420 178.725 176.300 0.009 0.000 1.129 113 R CA 2.141 58.245 56.100 0.007 0.000 0.925 113 R CB -0.883 29.421 30.300 0.007 0.000 0.850 113 R HN 0.239 nan 8.270 nan 0.000 0.431 114 A N 0.857 123.684 122.820 0.013 0.000 1.852 114 A HA -0.227 4.093 4.320 -0.000 0.000 0.217 114 A C 2.505 180.097 177.584 0.013 0.000 1.215 114 A CA 2.871 54.916 52.037 0.012 0.000 0.641 114 A CB -1.357 17.652 19.000 0.016 0.000 0.838 114 A HN 0.643 nan 8.150 nan 0.000 0.450 115 A N -0.758 122.071 122.820 0.016 0.000 1.903 115 A HA -0.283 4.037 4.320 -0.000 0.000 0.219 115 A C 2.277 179.870 177.584 0.015 0.000 1.191 115 A CA 2.291 54.339 52.037 0.017 0.000 0.638 115 A CB -0.661 18.352 19.000 0.021 0.000 0.823 115 A HN 0.598 nan 8.150 nan 0.000 0.451 116 R N -0.554 119.954 120.500 0.012 0.000 2.117 116 R HA -0.227 4.113 4.340 -0.000 0.000 0.243 116 R C 2.305 178.610 176.300 0.007 0.000 1.143 116 R CA 2.098 58.203 56.100 0.009 0.000 0.968 116 R CB -0.247 30.055 30.300 0.004 0.000 0.863 116 R HN 0.775 nan 8.270 nan 0.000 0.444 117 Q N -0.992 118.812 119.800 0.007 0.000 2.123 117 Q HA 0.045 4.385 4.340 -0.000 0.000 0.196 117 Q C 2.032 178.036 176.000 0.007 0.000 0.958 117 Q CA 0.894 56.700 55.803 0.005 0.000 0.841 117 Q CB 0.090 28.830 28.738 0.004 0.000 0.915 117 Q HN 0.368 nan 8.270 nan 0.000 0.455 118 A N 0.943 123.769 122.820 0.009 0.000 2.186 118 A HA 0.025 4.345 4.320 -0.000 0.000 0.219 118 A C 1.461 179.051 177.584 0.010 0.000 1.159 118 A CA 1.124 53.167 52.037 0.009 0.000 0.680 118 A CB -0.873 18.134 19.000 0.012 0.000 0.787 118 A HN 0.512 nan 8.150 nan 0.000 0.467 119 G N -1.060 107.746 108.800 0.010 0.000 2.248 119 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.263 119 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.263 119 G C -0.160 174.747 174.900 0.012 0.000 1.082 119 G CA 0.409 45.515 45.100 0.010 0.000 0.863 119 G HN 1.770 nan 8.290 nan 0.000 0.495 120 L N -3.060 118.173 121.223 0.016 0.000 2.518 120 L HA 0.979 5.319 4.340 -0.000 0.000 0.257 120 L C 0.177 177.062 176.870 0.026 0.000 0.980 120 L CA -0.652 54.200 54.840 0.020 0.000 0.837 120 L CB 1.480 43.551 42.059 0.020 0.000 1.410 120 L HN 0.552 nan 8.230 nan 0.000 0.410 121 G N -0.636 108.184 108.800 0.033 0.000 2.537 121 G HA2 0.843 4.803 3.960 -0.000 0.000 0.323 121 G HA3 0.843 4.803 3.960 -0.000 0.000 0.323 121 G C -0.739 174.196 174.900 0.059 0.000 1.207 121 G CA -0.413 44.713 45.100 0.044 0.000 0.976 121 G HN 1.134 nan 8.290 nan 0.000 0.487 122 G N -1.360 107.482 108.800 0.069 0.000 2.663 122 G HA2 0.497 4.457 3.960 -0.000 0.000 0.299 122 G HA3 0.497 4.457 3.960 -0.000 0.000 0.299 122 G C -1.312 173.634 174.900 0.077 0.000 1.372 122 G CA -0.667 44.484 45.100 0.085 0.000 0.781 122 G HN 0.630 nan 8.290 nan 0.000 0.491 123 E N 0.404 120.635 120.200 0.052 0.000 2.217 123 E HA 0.260 4.610 4.350 -0.000 0.000 0.279 123 E C 0.508 177.039 176.600 -0.114 0.000 1.068 123 E CA -0.344 55.979 56.400 -0.128 0.000 0.882 123 E CB 0.318 29.892 29.700 -0.211 0.000 1.039 123 E HN 0.299 nan 8.360 nan 0.000 0.418 124 I N 4.561 125.056 120.570 -0.124 0.000 3.292 124 I HA -0.115 4.055 4.170 -0.000 0.000 0.279 124 I C 1.277 177.322 176.117 -0.119 0.000 1.268 124 I CA 0.465 61.724 61.300 -0.067 0.000 1.342 124 I CB 0.320 38.302 38.000 -0.030 0.000 1.366 124 I HN 0.714 nan 8.210 nan 0.000 0.615 125 I N 0.720 121.228 120.570 -0.103 0.000 4.420 125 I HA 0.092 4.262 4.170 -0.000 0.000 0.292 125 I C -0.176 175.837 176.117 -0.174 0.000 1.153 125 I CA 0.255 61.477 61.300 -0.129 0.000 1.315 125 I CB 1.078 39.026 38.000 -0.086 0.000 1.616 125 I HN 0.790 nan 8.210 nan 0.000 0.450 126 C N -1.476 117.732 119.300 -0.155 0.000 3.275 126 C HA 0.510 4.970 4.460 -0.000 0.000 0.340 126 C C -1.554 173.430 174.990 -0.010 0.000 1.366 126 C CA -0.864 58.031 59.018 -0.206 0.000 1.227 126 C CB 0.972 28.627 27.740 -0.143 0.000 1.512 126 C HN 0.246 nan 8.230 nan 0.000 0.461 127 Y N 1.082 121.321 120.300 -0.102 0.000 2.726 127 Y HA 0.462 5.012 4.550 -0.000 0.000 0.367 127 Y C 0.453 176.260 175.900 -0.154 0.000 1.038 127 Y CA -1.272 56.766 58.100 -0.102 0.000 1.174 127 Y CB 0.450 38.865 38.460 -0.075 0.000 1.265 127 Y HN 0.571 nan 8.280 nan 0.000 0.622 128 V N 2.651 122.516 119.914 -0.082 0.000 2.400 128 V HA 0.325 4.445 4.120 -0.000 0.000 0.263 128 V C 0.816 176.680 176.094 -0.383 0.000 1.026 128 V CA -0.122 61.969 62.300 -0.349 0.000 1.077 128 V CB -0.622 30.848 31.823 -0.588 0.000 1.054 128 V HN 0.648 nan 8.190 nan 0.000 0.477 129 A N 0.000 122.678 122.820 -0.237 0.000 2.254 129 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 129 A CA 0.000 52.001 52.037 -0.060 0.000 0.836 129 A CB 0.000 18.993 19.000 -0.012 0.000 0.831 129 A HN 0.000 nan 8.150 nan 0.000 0.486