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 2qbf_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 2.374 121.968 119.600 -0.009 0.000 2.513 2 M HA 0.277 4.757 4.480 -0.000 0.000 0.341 2 M C 0.780 177.073 176.300 -0.011 0.000 1.689 2 M CA 0.598 55.891 55.300 -0.011 0.000 1.202 2 M CB -0.717 31.877 32.600 -0.010 0.000 1.996 2 M HN 0.732 nan 8.290 nan 0.000 0.458 3 Q N 1.315 121.107 119.800 -0.014 0.000 2.214 3 Q HA 0.189 4.529 4.340 -0.000 0.000 0.229 3 Q C -0.481 175.508 176.000 -0.019 0.000 0.835 3 Q CA 0.029 55.823 55.803 -0.014 0.000 0.953 3 Q CB 1.073 29.803 28.738 -0.014 0.000 1.131 3 Q HN 0.642 nan 8.270 nan 0.000 0.501 4 D N 0.611 120.997 120.400 -0.023 0.000 2.337 4 D HA 0.105 4.745 4.640 -0.000 0.000 0.238 4 D C -2.029 174.252 176.300 -0.031 0.000 1.331 4 D CA -1.623 52.359 54.000 -0.030 0.000 0.967 4 D CB 1.467 42.245 40.800 -0.037 0.000 1.382 4 D HN -0.159 nan 8.370 nan 0.000 0.549 5 P HA -0.088 nan 4.420 nan 0.000 0.219 5 P C 1.725 179.003 177.300 -0.037 0.000 1.150 5 P CA 0.218 63.301 63.100 -0.028 0.000 0.814 5 P CB 0.679 32.366 31.700 -0.022 0.000 0.787 6 I N 0.907 121.450 120.570 -0.045 0.000 2.208 6 I HA -0.199 3.971 4.170 -0.000 0.000 0.245 6 I C 2.602 178.680 176.117 -0.064 0.000 1.097 6 I CA 1.482 62.748 61.300 -0.058 0.000 1.363 6 I CB -1.912 36.048 38.000 -0.066 0.000 1.051 6 I HN -0.055 nan 8.210 nan 0.000 0.413 7 A N 0.575 123.358 122.820 -0.061 0.000 1.933 7 A HA -0.297 4.023 4.320 -0.000 0.000 0.218 7 A C 2.143 179.695 177.584 -0.052 0.000 1.175 7 A CA 2.230 54.229 52.037 -0.063 0.000 0.628 7 A CB -0.948 18.018 19.000 -0.057 0.000 0.814 7 A HN 0.485 nan 8.150 nan 0.000 0.444 8 D N -1.072 119.303 120.400 -0.042 0.000 2.117 8 D HA -0.209 4.431 4.640 -0.000 0.000 0.197 8 D C 1.952 178.231 176.300 -0.036 0.000 0.987 8 D CA 1.701 55.681 54.000 -0.034 0.000 0.829 8 D CB -0.168 40.616 40.800 -0.026 0.000 0.961 8 D HN 0.460 nan 8.370 nan 0.000 0.460 9 M N -0.158 119.416 119.600 -0.043 0.000 2.065 9 M HA -0.166 4.314 4.480 -0.000 0.000 0.259 9 M C 1.907 178.173 176.300 -0.055 0.000 1.069 9 M CA 1.448 56.720 55.300 -0.047 0.000 1.110 9 M CB -0.115 32.450 32.600 -0.058 0.000 1.328 9 M HN 0.154 nan 8.290 nan 0.000 0.405 10 L N -0.290 120.892 121.223 -0.068 0.000 2.017 10 L HA -0.205 4.135 4.340 -0.000 0.000 0.208 10 L C 2.671 179.503 176.870 -0.063 0.000 1.073 10 L CA 1.960 56.753 54.840 -0.078 0.000 0.745 10 L CB -1.631 40.372 42.059 -0.093 0.000 0.894 10 L HN 0.505 nan 8.230 nan 0.000 0.432 11 T N -2.262 112.261 114.554 -0.052 0.000 2.746 11 T HA -0.221 4.129 4.350 -0.000 0.000 0.267 11 T C 1.986 176.669 174.700 -0.028 0.000 1.039 11 T CA 1.009 63.086 62.100 -0.039 0.000 1.142 11 T CB -0.389 68.459 68.868 -0.033 0.000 0.866 11 T HN 0.250 nan 8.240 nan 0.000 0.444 12 R N 0.736 121.220 120.500 -0.025 0.000 2.105 12 R HA 0.027 4.367 4.340 -0.000 0.000 0.239 12 R C 2.521 178.815 176.300 -0.011 0.000 1.135 12 R CA 1.779 57.871 56.100 -0.013 0.000 0.967 12 R CB -0.642 29.652 30.300 -0.011 0.000 0.861 12 R HN 0.507 nan 8.270 nan 0.000 0.442 13 I N -0.163 120.391 120.570 -0.027 0.000 2.233 13 I HA -0.219 3.951 4.170 -0.000 0.000 0.243 13 I C 2.700 178.797 176.117 -0.033 0.000 1.093 13 I CA 1.038 62.318 61.300 -0.032 0.000 1.380 13 I CB -0.359 37.608 38.000 -0.056 0.000 1.067 13 I HN 0.121 nan 8.210 nan 0.000 0.413 14 R N 1.620 122.096 120.500 -0.040 0.000 2.083 14 R HA -0.176 4.164 4.340 -0.000 0.000 0.237 14 R C 2.005 178.301 176.300 -0.008 0.000 1.137 14 R CA 1.990 58.070 56.100 -0.033 0.000 0.951 14 R CB -0.269 30.009 30.300 -0.038 0.000 0.851 14 R HN 0.344 nan 8.270 nan 0.000 0.434 15 N N -0.166 118.532 118.700 -0.003 0.000 2.331 15 N HA -0.075 4.665 4.740 -0.000 0.000 0.180 15 N C 1.662 177.190 175.510 0.030 0.000 1.019 15 N CA 1.322 54.380 53.050 0.012 0.000 0.881 15 N CB -0.288 38.203 38.487 0.007 0.000 0.972 15 N HN 0.464 nan 8.380 nan 0.000 0.435 16 G N 1.445 110.264 108.800 0.031 0.000 2.414 16 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.215 16 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.215 16 G C 1.409 176.373 174.900 0.106 0.000 1.188 16 G CA 0.305 45.441 45.100 0.060 0.000 0.783 16 G HN 0.242 nan 8.290 nan 0.000 0.537 17 Q N 0.413 120.253 119.800 0.066 0.000 2.234 17 Q HA -0.111 4.229 4.340 -0.000 0.000 0.206 17 Q C 2.903 179.006 176.000 0.170 0.000 0.980 17 Q CA 1.313 57.164 55.803 0.081 0.000 0.869 17 Q CB -0.323 28.371 28.738 -0.074 0.000 0.912 17 Q HN 0.491 nan 8.270 nan 0.000 0.436 18 A N 0.859 123.739 122.820 0.099 0.000 1.929 18 A HA 0.035 4.355 4.320 -0.000 0.000 0.216 18 A C 2.091 179.731 177.584 0.093 0.000 1.176 18 A CA 1.421 53.510 52.037 0.086 0.000 0.628 18 A CB -0.279 18.750 19.000 0.049 0.000 0.816 18 A HN 0.327 nan 8.150 nan 0.000 0.444 19 A N -1.104 121.770 122.820 0.090 0.000 2.278 19 A HA 0.315 4.635 4.320 -0.000 0.000 0.212 19 A C 0.598 178.227 177.584 0.073 0.000 1.213 19 A CA 0.473 52.550 52.037 0.067 0.000 0.840 19 A CB -0.528 18.502 19.000 0.050 0.000 0.866 19 A HN 0.530 nan 8.150 nan 0.000 0.489 20 N N -0.313 118.474 118.700 0.145 0.000 2.735 20 N HA -0.130 4.610 4.740 -0.000 0.000 0.248 20 N C -0.565 174.971 175.510 0.044 0.000 1.083 20 N CA 0.962 54.052 53.050 0.067 0.000 0.703 20 N CB -1.225 37.195 38.487 -0.112 0.000 1.005 20 N HN 0.495 nan 8.380 nan 0.000 0.550 21 K N 0.267 120.769 120.400 0.170 0.000 2.350 21 K HA 0.318 4.638 4.320 -0.000 0.000 0.279 21 K C 1.407 178.110 176.600 0.172 0.000 1.027 21 K CA 0.601 56.962 56.287 0.123 0.000 0.969 21 K CB 0.647 33.212 32.500 0.108 0.000 0.954 21 K HN 0.273 nan 8.250 nan 0.000 0.474 22 A N 3.172 126.048 122.820 0.094 0.000 1.903 22 A HA -0.156 4.164 4.320 -0.000 0.000 0.219 22 A C 1.053 178.729 177.584 0.154 0.000 1.191 22 A CA 2.414 54.515 52.037 0.107 0.000 0.638 22 A CB -0.120 18.914 19.000 0.056 0.000 0.823 22 A HN 0.817 nan 8.150 nan 0.000 0.451 23 A N -3.252 119.638 122.820 0.117 0.000 4.208 23 A HA 0.692 5.012 4.320 -0.000 0.000 0.243 23 A C -0.782 176.850 177.584 0.081 0.000 0.946 23 A CA 0.319 52.417 52.037 0.103 0.000 0.652 23 A CB 0.505 19.556 19.000 0.084 0.000 1.617 23 A HN 1.568 nan 8.150 nan 0.000 0.824 24 V N 0.323 120.276 119.914 0.064 0.000 2.859 24 V HA 0.532 4.652 4.120 -0.000 0.000 0.276 24 V C -1.250 174.870 176.094 0.043 0.000 1.496 24 V CA 0.268 62.596 62.300 0.048 0.000 0.929 24 V CB 1.426 33.271 31.823 0.038 0.000 1.147 24 V HN 1.259 nan 8.190 nan 0.000 0.449 25 T N 7.862 122.438 114.554 0.036 0.000 2.952 25 T HA 0.934 5.284 4.350 -0.000 0.000 0.286 25 T C -0.198 174.516 174.700 0.023 0.000 1.024 25 T CA -0.339 61.781 62.100 0.034 0.000 1.029 25 T CB 1.587 70.474 68.868 0.032 0.000 1.094 25 T HN 1.364 nan 8.240 nan 0.000 0.515 26 M N -0.665 118.948 119.600 0.022 0.000 2.918 26 M HA 0.405 4.885 4.480 -0.000 0.000 0.272 26 M C -3.278 173.031 176.300 0.015 0.000 1.082 26 M CA -1.983 53.325 55.300 0.014 0.000 0.799 26 M CB 1.754 34.358 32.600 0.005 0.000 1.659 26 M HN 0.210 nan 8.290 nan 0.000 0.533 27 P HA 0.073 nan 4.420 nan 0.000 0.268 27 P C 0.077 177.383 177.300 0.010 0.000 1.282 27 P CA 0.530 63.636 63.100 0.010 0.000 0.880 27 P CB 0.528 32.231 31.700 0.005 0.000 0.971 28 S N 3.651 119.362 115.700 0.018 0.000 2.592 28 S HA 0.349 4.819 4.470 -0.000 0.000 0.256 28 S C 0.125 174.733 174.600 0.013 0.000 1.369 28 S CA 0.435 58.648 58.200 0.020 0.000 0.984 28 S CB -0.140 63.084 63.200 0.040 0.000 0.919 28 S HN 0.684 nan 8.310 nan 0.000 0.576 29 S N 0.686 116.392 115.700 0.010 0.000 2.606 29 S HA 0.266 4.736 4.470 -0.000 0.000 0.290 29 S C 0.190 174.793 174.600 0.004 0.000 1.103 29 S CA -0.376 57.828 58.200 0.006 0.000 0.870 29 S CB 0.976 64.175 63.200 -0.002 0.000 1.077 29 S HN 0.958 nan 8.310 nan 0.000 0.448 30 K N 0.399 120.804 120.400 0.009 0.000 2.005 30 K HA -0.267 4.053 4.320 -0.000 0.000 0.229 30 K C 1.822 178.419 176.600 -0.005 0.000 1.050 30 K CA 2.366 58.659 56.287 0.009 0.000 0.994 30 K CB -0.617 31.889 32.500 0.010 0.000 0.736 30 K HN 0.652 nan 8.250 nan 0.000 0.448 31 L N 1.782 122.998 121.223 -0.011 0.000 2.021 31 L HA -0.233 4.107 4.340 -0.000 0.000 0.215 31 L C 2.265 179.108 176.870 -0.045 0.000 1.074 31 L CA 1.996 56.822 54.840 -0.024 0.000 0.760 31 L CB -0.580 41.465 42.059 -0.022 0.000 0.889 31 L HN 0.268 nan 8.230 nan 0.000 0.433 32 K N -1.159 119.213 120.400 -0.046 0.000 2.044 32 K HA -0.190 4.130 4.320 -0.000 0.000 0.210 32 K C 1.930 178.460 176.600 -0.117 0.000 1.049 32 K CA 1.942 58.187 56.287 -0.071 0.000 0.927 32 K CB -0.508 31.962 32.500 -0.050 0.000 0.713 32 K HN 0.318 nan 8.250 nan 0.000 0.443 33 V N 1.319 121.178 119.914 -0.091 0.000 2.237 33 V HA -0.281 3.839 4.120 -0.000 0.000 0.245 33 V C 2.416 178.401 176.094 -0.181 0.000 1.046 33 V CA 2.064 64.280 62.300 -0.140 0.000 1.007 33 V CB -0.879 30.959 31.823 0.024 0.000 0.638 33 V HN 0.397 nan 8.190 nan 0.000 0.445 34 A N -0.114 122.661 122.820 -0.075 0.000 1.940 34 A HA -0.271 4.049 4.320 -0.000 0.000 0.221 34 A C 2.166 179.696 177.584 -0.090 0.000 1.190 34 A CA 2.476 54.482 52.037 -0.052 0.000 0.647 34 A CB -0.714 18.273 19.000 -0.021 0.000 0.821 34 A HN 0.569 nan 8.150 nan 0.000 0.457 35 I N -0.726 119.775 120.570 -0.114 0.000 2.353 35 I HA -0.219 3.951 4.170 -0.000 0.000 0.248 35 I C 2.945 178.957 176.117 -0.174 0.000 1.119 35 I CA 0.880 62.111 61.300 -0.115 0.000 1.417 35 I CB -0.391 37.545 38.000 -0.106 0.000 1.078 35 I HN 0.363 nan 8.210 nan 0.000 0.421 36 A N 0.970 123.603 122.820 -0.313 0.000 1.933 36 A HA -0.261 4.059 4.320 -0.000 0.000 0.218 36 A C 2.009 179.309 177.584 -0.472 0.000 1.175 36 A CA 2.297 54.033 52.037 -0.502 0.000 0.628 36 A CB -0.962 17.469 19.000 -0.947 0.000 0.814 36 A HN 0.430 nan 8.150 nan 0.000 0.444 37 N N -0.175 118.290 118.700 -0.391 0.000 2.036 37 N HA -0.165 4.575 4.740 -0.000 0.000 0.195 37 N C 1.544 177.065 175.510 0.019 0.000 1.037 37 N CA 2.029 55.050 53.050 -0.049 0.000 0.855 37 N CB -0.348 38.169 38.487 0.052 0.000 1.033 37 N HN 0.220 nan 8.380 nan 0.000 0.423 38 V N 0.951 120.862 119.914 -0.006 0.000 2.324 38 V HA -0.239 3.881 4.120 -0.000 0.000 0.250 38 V C 2.101 178.247 176.094 0.086 0.000 1.060 38 V CA 1.467 63.790 62.300 0.038 0.000 1.042 38 V CB -0.680 31.158 31.823 0.025 0.000 0.650 38 V HN 0.344 nan 8.190 nan 0.000 0.450 39 L N -0.367 120.894 121.223 0.063 0.000 2.141 39 L HA -0.186 4.154 4.340 -0.000 0.000 0.209 39 L C 2.540 179.512 176.870 0.170 0.000 1.094 39 L CA 1.785 56.722 54.840 0.161 0.000 0.763 39 L CB -0.501 41.587 42.059 0.048 0.000 0.908 39 L HN 0.315 nan 8.230 nan 0.000 0.437 40 K N 0.229 120.701 120.400 0.120 0.000 2.007 40 K HA -0.121 4.199 4.320 -0.000 0.000 0.206 40 K C 1.892 178.548 176.600 0.093 0.000 1.047 40 K CA 1.007 57.385 56.287 0.153 0.000 0.937 40 K CB 0.082 32.752 32.500 0.284 0.000 0.718 40 K HN 0.020 nan 8.250 nan 0.000 0.438 41 E N 0.748 121.000 120.200 0.086 0.000 2.510 41 E HA -0.125 4.225 4.350 -0.000 0.000 0.202 41 E C 0.660 177.261 176.600 0.001 0.000 1.072 41 E CA 0.650 57.077 56.400 0.046 0.000 0.883 41 E CB 0.211 29.942 29.700 0.051 0.000 0.818 41 E HN 0.352 nan 8.360 nan 0.000 0.548 42 E N -0.837 119.357 120.200 -0.010 0.000 2.526 42 E HA 0.156 4.506 4.350 -0.000 0.000 0.208 42 E C 0.988 177.366 176.600 -0.371 0.000 0.997 42 E CA 0.319 56.637 56.400 -0.137 0.000 0.961 42 E CB 0.719 30.423 29.700 0.005 0.000 1.030 42 E HN 0.233 nan 8.360 nan 0.000 0.483 43 G N 1.266 109.945 108.800 -0.202 0.000 2.176 43 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.252 43 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.252 43 G C 0.538 175.285 174.900 -0.255 0.000 1.024 43 G CA 0.485 45.456 45.100 -0.214 0.000 0.755 43 G HN 0.259 nan 8.290 nan 0.000 0.507 44 F N 0.136 120.077 119.950 -0.016 0.000 2.530 44 F HA 0.387 4.914 4.527 0.000 0.000 0.292 44 F C 1.706 177.485 175.800 -0.035 0.000 1.109 44 F CA 0.700 58.679 58.000 -0.035 0.000 1.450 44 F CB 0.234 39.210 39.000 -0.039 0.000 1.114 44 F HN 0.455 nan 8.300 nan 0.000 0.560 45 I N -4.186 116.481 120.570 0.161 0.000 2.730 45 I HA 0.407 4.577 4.170 -0.000 0.000 0.298 45 I C 0.764 176.947 176.117 0.110 0.000 1.089 45 I CA -0.836 60.532 61.300 0.114 0.000 1.041 45 I CB 1.969 40.041 38.000 0.119 0.000 1.235 45 I HN -0.244 nan 8.210 nan 0.000 0.423 46 E N 2.053 122.316 120.200 0.105 0.000 2.001 46 E HA -0.092 4.258 4.350 -0.000 0.000 0.193 46 E C -0.295 176.370 176.600 0.109 0.000 0.994 46 E CA 1.775 58.234 56.400 0.098 0.000 0.815 46 E CB 0.062 29.819 29.700 0.096 0.000 0.770 46 E HN 0.846 nan 8.360 nan 0.000 0.453 47 D N -2.340 118.139 120.400 0.132 0.000 2.768 47 D HA 0.374 5.014 4.640 -0.000 0.000 0.327 47 D C -1.746 174.694 176.300 0.235 0.000 1.302 47 D CA -0.678 53.398 54.000 0.126 0.000 0.897 47 D CB 1.196 42.001 40.800 0.008 0.000 1.420 47 D HN -0.034 nan 8.370 nan 0.000 0.494 48 F N -1.009 118.955 119.950 0.025 0.000 2.672 48 F HA 0.764 5.291 4.527 0.000 0.000 0.311 48 F C -1.782 174.029 175.800 0.018 0.000 1.113 48 F CA -0.933 57.080 58.000 0.022 0.000 0.996 48 F CB 1.281 40.294 39.000 0.021 0.000 1.286 48 F HN 0.258 nan 8.300 nan 0.000 0.441 49 K N 2.158 122.609 120.400 0.085 0.000 2.525 49 K HA 0.642 4.962 4.320 -0.000 0.000 0.254 49 K C -2.260 174.399 176.600 0.097 0.000 0.934 49 K CA -0.835 55.453 56.287 0.002 0.000 0.802 49 K CB 2.322 34.794 32.500 -0.047 0.000 1.295 49 K HN 0.935 nan 8.250 nan 0.000 0.433 50 V N 4.417 124.386 119.914 0.092 0.000 2.304 50 V HA 0.400 4.520 4.120 -0.000 0.000 0.269 50 V C 0.045 176.166 176.094 0.046 0.000 1.036 50 V CA -0.124 62.227 62.300 0.086 0.000 0.840 50 V CB 0.650 32.534 31.823 0.102 0.000 1.036 50 V HN 0.901 nan 8.190 nan 0.000 0.466 51 E N 4.631 124.854 120.200 0.038 0.000 3.655 51 E HA 0.609 4.959 4.350 -0.000 0.000 0.280 51 E C 0.490 177.104 176.600 0.023 0.000 1.425 51 E CA 0.303 56.718 56.400 0.024 0.000 1.341 51 E CB 1.153 30.866 29.700 0.021 0.000 1.349 51 E HN 1.308 nan 8.360 nan 0.000 0.775 52 G N 0.690 109.501 108.800 0.017 0.000 2.757 52 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.686 52 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.686 52 G C -0.027 174.881 174.900 0.014 0.000 1.452 52 G CA 0.070 45.179 45.100 0.015 0.000 0.922 52 G HN 0.634 nan 8.290 nan 0.000 0.588 53 D N -0.620 119.788 120.400 0.012 0.000 2.725 53 D HA 0.050 4.690 4.640 -0.000 0.000 0.269 53 D C 2.233 178.539 176.300 0.011 0.000 1.018 53 D CA 1.350 55.356 54.000 0.011 0.000 0.956 53 D CB 0.672 41.477 40.800 0.008 0.000 1.141 53 D HN 0.511 nan 8.370 nan 0.000 0.478 54 T N -0.580 113.980 114.554 0.010 0.000 3.044 54 T HA 0.145 4.495 4.350 -0.000 0.000 0.260 54 T C -0.011 174.695 174.700 0.010 0.000 1.019 54 T CA -0.009 62.096 62.100 0.009 0.000 0.921 54 T CB 0.201 69.073 68.868 0.007 0.000 1.053 54 T HN -0.157 nan 8.240 nan 0.000 0.533 55 K N 3.455 123.861 120.400 0.011 0.000 2.701 55 K HA 0.304 4.624 4.320 -0.000 0.000 0.212 55 K C -3.078 173.531 176.600 0.015 0.000 1.035 55 K CA -1.532 54.762 56.287 0.012 0.000 1.048 55 K CB 1.916 34.422 32.500 0.010 0.000 1.234 55 K HN 0.199 nan 8.250 nan 0.000 0.540 56 P HA 0.133 nan 4.420 nan 0.000 0.270 56 P C -0.714 176.602 177.300 0.026 0.000 1.242 56 P CA -0.092 63.022 63.100 0.024 0.000 0.768 56 P CB 0.809 32.525 31.700 0.026 0.000 0.820 57 E N 2.547 122.765 120.200 0.030 0.000 2.113 57 E HA 0.360 4.710 4.350 -0.000 0.000 0.273 57 E C -0.715 175.914 176.600 0.047 0.000 0.924 57 E CA -0.712 55.708 56.400 0.032 0.000 0.764 57 E CB 0.997 30.713 29.700 0.028 0.000 1.104 57 E HN 0.405 nan 8.360 nan 0.000 0.406 58 L N 3.146 124.400 121.223 0.052 0.000 2.261 58 L HA 0.316 4.656 4.340 -0.000 0.000 0.289 58 L C -0.218 176.702 176.870 0.083 0.000 1.059 58 L CA -0.226 54.663 54.840 0.082 0.000 0.816 58 L CB 0.563 42.663 42.059 0.069 0.000 1.191 58 L HN 0.461 nan 8.230 nan 0.000 0.431 59 E N 4.818 125.081 120.200 0.104 0.000 2.089 59 E HA 0.182 4.532 4.350 -0.000 0.000 0.284 59 E C -1.223 175.459 176.600 0.137 0.000 1.023 59 E CA -0.684 55.773 56.400 0.095 0.000 0.819 59 E CB 1.232 30.976 29.700 0.074 0.000 1.076 59 E HN 0.456 nan 8.360 nan 0.000 0.396 60 L N 4.961 126.249 121.223 0.109 0.000 2.297 60 L HA 0.144 4.484 4.340 -0.000 0.000 0.277 60 L C 0.011 176.944 176.870 0.106 0.000 1.040 60 L CA -0.273 54.640 54.840 0.121 0.000 0.867 60 L CB 1.072 43.169 42.059 0.063 0.000 1.244 60 L HN 0.386 nan 8.230 nan 0.000 0.433 61 T N 2.317 116.946 114.554 0.124 0.000 2.750 61 T HA 0.296 4.646 4.350 -0.000 0.000 0.286 61 T C 0.512 175.276 174.700 0.107 0.000 0.911 61 T CA -0.705 61.462 62.100 0.111 0.000 1.130 61 T CB -0.088 68.842 68.868 0.104 0.000 0.873 61 T HN 0.209 nan 8.240 nan 0.000 0.536 62 L N 2.749 124.036 121.223 0.106 0.000 2.479 62 L HA 0.387 4.727 4.340 -0.000 0.000 0.270 62 L C 0.621 177.519 176.870 0.046 0.000 1.236 62 L CA 0.659 55.522 54.840 0.040 0.000 0.823 62 L CB 0.208 42.292 42.059 0.041 0.000 1.098 62 L HN 0.776 nan 8.230 nan 0.000 0.500 63 K N 0.496 120.799 120.400 -0.160 0.000 2.422 63 K HA 0.524 4.844 4.320 -0.000 0.000 0.251 63 K C -2.013 174.407 176.600 -0.300 0.000 0.933 63 K CA -0.628 55.630 56.287 -0.048 0.000 0.798 63 K CB 1.454 33.972 32.500 0.030 0.000 1.238 63 K HN 0.355 nan 8.250 nan 0.000 0.428 64 Y N 2.601 122.968 120.300 0.111 0.000 2.421 64 Y HA 0.291 4.841 4.550 -0.000 0.000 0.339 64 Y C -0.057 175.946 175.900 0.171 0.000 0.996 64 Y CA -0.960 57.215 58.100 0.125 0.000 1.046 64 Y CB 1.206 39.713 38.460 0.078 0.000 1.226 64 Y HN 0.585 nan 8.280 nan 0.000 0.445 65 F N 1.252 121.293 119.950 0.151 0.000 2.381 65 F HA 0.208 4.735 4.527 -0.000 0.000 0.244 65 F C 1.480 177.333 175.800 0.089 0.000 1.263 65 F CA 0.590 58.645 58.000 0.092 0.000 1.004 65 F CB -0.182 38.850 39.000 0.055 0.000 1.025 65 F HN 0.603 nan 8.300 nan 0.000 0.595 66 Q N -0.288 119.436 119.800 -0.128 0.000 1.944 66 Q HA 0.154 4.494 4.340 -0.000 0.000 0.734 66 Q C 0.861 176.861 176.000 -0.000 0.000 0.975 66 Q CA 0.555 56.246 55.803 -0.186 0.000 0.728 66 Q CB -1.035 27.659 28.738 -0.075 0.000 3.333 66 Q HN 0.650 nan 8.270 nan 0.000 0.236 67 G N 0.601 109.422 108.800 0.035 0.000 3.574 67 G HA2 0.273 4.233 3.960 -0.000 0.000 0.262 67 G HA3 0.273 4.233 3.960 -0.000 0.000 0.262 67 G C -0.386 174.573 174.900 0.098 0.000 1.231 67 G CA 0.172 45.301 45.100 0.048 0.000 1.608 67 G HN 0.073 nan 8.290 nan 0.000 0.628 68 K N -0.900 119.596 120.400 0.159 0.000 2.685 68 K HA 0.612 4.932 4.320 -0.000 0.000 0.290 68 K C -0.851 175.918 176.600 0.282 0.000 1.018 68 K CA -0.325 56.080 56.287 0.196 0.000 0.860 68 K CB 0.529 33.120 32.500 0.152 0.000 1.498 68 K HN 0.192 nan 8.250 nan 0.000 0.390 69 A N 1.110 124.073 122.820 0.239 0.000 2.286 69 A HA 0.458 4.778 4.320 -0.000 0.000 0.286 69 A C 0.764 178.366 177.584 0.031 0.000 1.097 69 A CA -0.168 51.901 52.037 0.054 0.000 0.821 69 A CB 0.671 19.580 19.000 -0.152 0.000 1.076 69 A HN 0.444 nan 8.150 nan 0.000 0.490 70 V N 0.907 120.803 119.914 -0.031 0.000 2.270 70 V HA -0.125 3.995 4.120 -0.000 0.000 0.245 70 V C 1.036 177.202 176.094 0.120 0.000 1.043 70 V CA 1.600 63.941 62.300 0.068 0.000 1.014 70 V CB -0.577 31.295 31.823 0.082 0.000 0.645 70 V HN 0.563 nan 8.190 nan 0.000 0.447 71 V N 3.313 123.258 119.914 0.053 0.000 2.364 71 V HA 0.080 4.200 4.120 -0.000 0.000 0.252 71 V C 1.419 177.497 176.094 -0.027 0.000 1.075 71 V CA 0.247 62.540 62.300 -0.011 0.000 1.033 71 V CB 0.230 31.991 31.823 -0.102 0.000 1.116 71 V HN 0.690 nan 8.190 nan 0.000 0.488 72 E N 2.810 123.011 120.200 0.001 0.000 2.415 72 E HA 0.044 4.394 4.350 -0.000 0.000 0.197 72 E C 0.676 177.266 176.600 -0.016 0.000 1.007 72 E CA 0.514 56.917 56.400 0.005 0.000 0.890 72 E CB 0.800 30.518 29.700 0.030 0.000 0.891 72 E HN 0.594 nan 8.360 nan 0.000 0.496 73 S N 0.096 115.768 115.700 -0.047 0.000 2.649 73 S HA 0.587 5.057 4.470 -0.000 0.000 0.274 73 S C -1.311 173.231 174.600 -0.098 0.000 1.176 73 S CA -0.854 57.316 58.200 -0.051 0.000 0.988 73 S CB 0.612 63.799 63.200 -0.021 0.000 1.071 73 S HN 0.290 nan 8.310 nan 0.000 0.478 74 I N 3.439 123.954 120.570 -0.091 0.000 2.590 74 I HA 0.493 4.663 4.170 -0.000 0.000 0.283 74 I C -2.017 174.044 176.117 -0.093 0.000 1.154 74 I CA -0.102 61.127 61.300 -0.119 0.000 1.067 74 I CB 1.613 39.511 38.000 -0.170 0.000 1.243 74 I HN 0.679 nan 8.210 nan 0.000 0.451 75 Q N 4.870 124.614 119.800 -0.092 0.000 2.372 75 Q HA 0.544 4.884 4.340 -0.000 0.000 0.273 75 Q C -0.757 175.136 176.000 -0.178 0.000 1.078 75 Q CA -0.736 55.002 55.803 -0.108 0.000 0.806 75 Q CB 2.153 30.846 28.738 -0.075 0.000 1.332 75 Q HN 0.580 nan 8.270 nan 0.000 0.435 76 R N 0.752 121.154 120.500 -0.164 0.000 2.734 76 R HA 0.278 4.618 4.340 -0.000 0.000 0.266 76 R C -0.466 175.676 176.300 -0.264 0.000 1.044 76 R CA 0.496 56.477 56.100 -0.197 0.000 1.128 76 R CB 0.219 30.434 30.300 -0.142 0.000 1.010 76 R HN 0.591 nan 8.270 nan 0.000 0.461 77 V N 0.799 120.524 119.914 -0.314 0.000 3.449 77 V HA 0.126 4.246 4.120 -0.000 0.000 0.208 77 V C 0.507 176.455 176.094 -0.244 0.000 1.269 77 V CA 0.780 62.867 62.300 -0.354 0.000 1.301 77 V CB 0.251 31.714 31.823 -0.600 0.000 1.306 77 V HN 0.776 nan 8.190 nan 0.000 0.531 78 S N 2.669 118.222 115.700 -0.244 0.000 3.864 78 S HA 0.132 4.602 4.470 -0.000 0.000 0.202 78 S C 0.698 175.189 174.600 -0.181 0.000 1.402 78 S CA -0.421 57.639 58.200 -0.233 0.000 1.072 78 S CB -1.014 62.013 63.200 -0.288 0.000 1.383 78 S HN 0.479 nan 8.310 nan 0.000 0.458 79 R N 1.631 122.043 120.500 -0.147 0.000 2.774 79 R HA 0.403 4.743 4.340 -0.000 0.000 0.269 79 R C -2.425 173.824 176.300 -0.085 0.000 1.068 79 R CA -1.335 54.701 56.100 -0.107 0.000 1.180 79 R CB -0.638 29.608 30.300 -0.092 0.000 1.077 79 R HN 0.167 nan 8.270 nan 0.000 0.513 80 P HA 0.003 nan 4.420 nan 0.000 0.274 80 P C 0.279 177.560 177.300 -0.031 0.000 1.260 80 P CA 0.524 63.601 63.100 -0.038 0.000 0.793 80 P CB 0.187 31.870 31.700 -0.027 0.000 1.048 81 G N -0.728 108.063 108.800 -0.015 0.000 2.200 81 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.267 81 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.267 81 G C 0.151 175.044 174.900 -0.013 0.000 0.993 81 G CA 0.462 45.556 45.100 -0.010 0.000 0.701 81 G HN 0.661 nan 8.290 nan 0.000 0.524 82 L N -0.641 120.569 121.223 -0.021 0.000 2.664 82 L HA 0.197 4.537 4.340 -0.000 0.000 0.239 82 L C -0.181 176.649 176.870 -0.066 0.000 1.198 82 L CA -0.475 54.348 54.840 -0.029 0.000 0.976 82 L CB -0.403 41.635 42.059 -0.034 0.000 1.149 82 L HN 0.160 nan 8.230 nan 0.000 0.614 83 R N 1.565 122.028 120.500 -0.062 0.000 2.582 83 R HA 0.622 4.962 4.340 -0.000 0.000 0.271 83 R C -0.271 175.846 176.300 -0.305 0.000 1.078 83 R CA -0.295 55.684 56.100 -0.201 0.000 1.127 83 R CB 1.437 31.660 30.300 -0.129 0.000 1.038 83 R HN 0.447 nan 8.270 nan 0.000 0.500 84 I N 2.479 122.713 120.570 -0.561 0.000 2.498 84 I HA 0.325 4.495 4.170 -0.000 0.000 0.290 84 I C -1.112 174.617 176.117 -0.646 0.000 1.032 84 I CA -0.836 60.214 61.300 -0.416 0.000 1.073 84 I CB 1.527 39.399 38.000 -0.214 0.000 1.251 84 I HN 0.392 nan 8.210 nan 0.000 0.426 85 Y N 5.200 125.501 120.300 0.001 0.000 2.373 85 Y HA 0.532 5.082 4.550 -0.000 0.000 0.336 85 Y C -0.187 175.720 175.900 0.010 0.000 0.979 85 Y CA -1.014 57.089 58.100 0.004 0.000 1.080 85 Y CB 1.611 40.071 38.460 0.001 0.000 1.190 85 Y HN 0.311 nan 8.280 nan 0.000 0.446 86 K N 2.044 122.526 120.400 0.138 0.000 2.306 86 K HA 0.637 4.957 4.320 -0.000 0.000 0.236 86 K C -0.524 176.124 176.600 0.079 0.000 1.013 86 K CA -1.233 55.108 56.287 0.091 0.000 0.857 86 K CB 2.132 34.670 32.500 0.064 0.000 1.214 86 K HN 0.667 nan 8.250 nan 0.000 0.449 87 R N 0.762 121.295 120.500 0.055 0.000 2.596 87 R HA 0.185 4.525 4.340 -0.000 0.000 0.267 87 R C 1.547 177.867 176.300 0.033 0.000 1.026 87 R CA -0.417 55.707 56.100 0.041 0.000 1.087 87 R CB 0.775 31.094 30.300 0.030 0.000 1.132 87 R HN 0.581 nan 8.270 nan 0.000 0.531 88 K N 0.489 120.905 120.400 0.027 0.000 2.113 88 K HA -0.216 4.104 4.320 -0.000 0.000 0.208 88 K C 0.227 176.837 176.600 0.017 0.000 1.047 88 K CA 2.385 58.685 56.287 0.022 0.000 0.928 88 K CB -0.170 32.340 32.500 0.017 0.000 0.716 88 K HN 0.737 nan 8.250 nan 0.000 0.446 89 D N 0.215 120.624 120.400 0.015 0.000 2.325 89 D HA 0.007 4.647 4.640 -0.000 0.000 0.234 89 D C 0.146 176.453 176.300 0.012 0.000 1.122 89 D CA -0.016 53.991 54.000 0.011 0.000 0.850 89 D CB 0.421 41.227 40.800 0.009 0.000 0.921 89 D HN 0.426 nan 8.370 nan 0.000 0.513 90 E N 0.074 120.285 120.200 0.018 0.000 3.067 90 E HA 0.193 4.543 4.350 -0.000 0.000 0.188 90 E C -0.366 176.248 176.600 0.024 0.000 0.964 90 E CA -0.309 56.102 56.400 0.020 0.000 1.286 90 E CB 0.795 30.511 29.700 0.027 0.000 1.051 90 E HN 0.312 nan 8.360 nan 0.000 0.465 91 L N 3.582 124.817 121.223 0.020 0.000 2.380 91 L HA 0.306 4.646 4.340 -0.000 0.000 0.273 91 L C -1.713 175.160 176.870 0.004 0.000 1.138 91 L CA -1.622 53.231 54.840 0.022 0.000 0.832 91 L CB 0.038 42.109 42.059 0.021 0.000 1.124 91 L HN -0.053 nan 8.230 nan 0.000 0.454 92 P HA 0.124 nan 4.420 nan 0.000 0.274 92 P C -1.109 176.122 177.300 -0.114 0.000 1.231 92 P CA -0.439 62.623 63.100 -0.064 0.000 0.790 92 P CB 1.101 32.765 31.700 -0.060 0.000 0.951 93 K N 1.607 121.914 120.400 -0.155 0.000 2.464 93 K HA 0.311 4.631 4.320 -0.000 0.000 0.252 93 K C -0.682 175.795 176.600 -0.205 0.000 1.000 93 K CA -0.805 55.399 56.287 -0.138 0.000 0.951 93 K CB 1.339 33.788 32.500 -0.083 0.000 1.183 93 K HN 0.242 nan 8.250 nan 0.000 0.445 94 V N 4.574 124.345 119.914 -0.238 0.000 2.572 94 V HA -0.001 4.119 4.120 -0.000 0.000 0.291 94 V C 1.130 177.153 176.094 -0.118 0.000 1.039 94 V CA 0.051 62.201 62.300 -0.250 0.000 1.055 94 V CB 0.616 32.321 31.823 -0.198 0.000 0.969 94 V HN 0.980 nan 8.190 nan 0.000 0.482 95 M N 4.537 124.075 119.600 -0.104 0.000 2.212 95 M HA -0.311 4.169 4.480 -0.000 0.000 0.193 95 M C 0.910 177.183 176.300 -0.045 0.000 0.493 95 M CA 0.831 56.099 55.300 -0.053 0.000 0.427 95 M CB -1.063 31.525 32.600 -0.020 0.000 1.120 95 M HN 1.697 nan 8.290 nan 0.000 0.929 96 A N -1.380 121.406 122.820 -0.057 0.000 2.799 96 A HA -0.093 4.227 4.320 -0.000 0.000 0.274 96 A C 2.050 179.612 177.584 -0.037 0.000 1.393 96 A CA 2.295 54.305 52.037 -0.044 0.000 0.909 96 A CB -2.270 16.711 19.000 -0.032 0.000 1.012 96 A HN 2.366 nan 8.150 nan 0.000 0.653 97 G N -2.994 105.783 108.800 -0.038 0.000 2.352 97 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.204 97 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.204 97 G C 0.826 175.720 174.900 -0.011 0.000 1.004 97 G CA 0.414 45.499 45.100 -0.025 0.000 0.648 97 G HN 1.094 nan 8.290 nan 0.000 0.491 98 L N 1.426 122.644 121.223 -0.009 0.000 2.362 98 L HA 0.314 4.654 4.340 -0.000 0.000 0.219 98 L C 1.823 178.717 176.870 0.041 0.000 1.134 98 L CA 1.043 55.883 54.840 0.001 0.000 0.807 98 L CB -0.567 41.489 42.059 -0.003 0.000 0.927 98 L HN 0.458 nan 8.230 nan 0.000 0.447 99 G N 0.051 108.877 108.800 0.044 0.000 2.667 99 G HA2 0.681 4.641 3.960 -0.000 0.000 0.310 99 G HA3 0.681 4.641 3.960 -0.000 0.000 0.310 99 G C -0.805 174.150 174.900 0.092 0.000 1.259 99 G CA -0.563 44.598 45.100 0.102 0.000 1.019 99 G HN 0.088 nan 8.290 nan 0.000 0.496 100 I N -3.297 117.352 120.570 0.132 0.000 3.002 100 I HA 0.887 5.057 4.170 -0.000 0.000 0.310 100 I C -0.402 175.766 176.117 0.085 0.000 1.087 100 I CA -1.561 59.805 61.300 0.111 0.000 1.017 100 I CB 2.700 40.819 38.000 0.198 0.000 1.226 100 I HN 0.638 nan 8.210 nan 0.000 0.443 101 A N 3.774 126.653 122.820 0.098 0.000 2.522 101 A HA 0.605 4.925 4.320 -0.000 0.000 0.285 101 A C -0.629 177.021 177.584 0.110 0.000 1.198 101 A CA -0.553 51.594 52.037 0.183 0.000 0.742 101 A CB 0.753 19.889 19.000 0.226 0.000 1.176 101 A HN 0.552 nan 8.150 nan 0.000 0.444 102 V N 2.663 122.614 119.914 0.062 0.000 2.509 102 V HA 0.119 4.239 4.120 -0.000 0.000 0.297 102 V C 0.201 176.304 176.094 0.016 0.000 1.014 102 V CA 0.574 62.887 62.300 0.021 0.000 1.127 102 V CB 0.534 32.344 31.823 -0.022 0.000 0.925 102 V HN 0.554 nan 8.190 nan 0.000 0.480 103 V N 4.479 124.406 119.914 0.021 0.000 2.531 103 V HA 0.350 4.470 4.120 -0.000 0.000 0.301 103 V C 0.158 176.262 176.094 0.017 0.000 1.034 103 V CA -0.419 61.893 62.300 0.020 0.000 0.865 103 V CB 2.148 33.993 31.823 0.037 0.000 0.995 103 V HN 0.831 nan 8.190 nan 0.000 0.424 104 S N 4.036 119.745 115.700 0.015 0.000 2.473 104 S HA 0.396 4.866 4.470 -0.000 0.000 0.312 104 S C 0.371 174.996 174.600 0.041 0.000 1.087 104 S CA -0.304 57.909 58.200 0.022 0.000 1.077 104 S CB -0.129 63.081 63.200 0.018 0.000 1.065 104 S HN 1.007 nan 8.310 nan 0.000 0.510 105 T N 1.618 116.193 114.554 0.035 0.000 2.862 105 T HA 0.354 4.704 4.350 -0.000 0.000 0.276 105 T C 1.297 176.016 174.700 0.031 0.000 0.974 105 T CA -0.482 61.640 62.100 0.037 0.000 0.966 105 T CB 1.056 69.942 68.868 0.031 0.000 1.072 105 T HN 0.368 nan 8.240 nan 0.000 0.538 106 S N -0.407 115.310 115.700 0.027 0.000 2.500 106 S HA -0.040 4.430 4.470 -0.000 0.000 0.239 106 S C 1.485 176.095 174.600 0.017 0.000 0.989 106 S CA 0.604 58.815 58.200 0.019 0.000 0.951 106 S CB -0.541 62.667 63.200 0.014 0.000 0.759 106 S HN 0.562 nan 8.310 nan 0.000 0.523 107 K N 0.574 120.984 120.400 0.018 0.000 2.367 107 K HA 0.343 4.663 4.320 -0.000 0.000 0.194 107 K C 1.023 177.633 176.600 0.018 0.000 1.027 107 K CA 0.618 56.915 56.287 0.017 0.000 1.075 107 K CB 0.491 33.001 32.500 0.016 0.000 0.845 107 K HN 0.436 nan 8.250 nan 0.000 0.529 108 G N -0.058 108.753 108.800 0.019 0.000 2.343 108 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.465 108 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.465 108 G C -1.381 173.530 174.900 0.017 0.000 1.282 108 G CA -0.876 44.235 45.100 0.018 0.000 0.996 108 G HN -0.164 nan 8.290 nan 0.000 0.521 109 V N 1.955 121.877 119.914 0.013 0.000 2.372 109 V HA 0.564 4.684 4.120 -0.000 0.000 0.261 109 V C 0.971 177.072 176.094 0.012 0.000 1.055 109 V CA 0.657 62.962 62.300 0.008 0.000 0.930 109 V CB 0.050 31.869 31.823 -0.006 0.000 1.031 109 V HN 0.885 nan 8.190 nan 0.000 0.479 110 M N 2.880 122.490 119.600 0.018 0.000 2.691 110 M HA 0.695 5.175 4.480 -0.000 0.000 0.293 110 M C -0.038 176.280 176.300 0.029 0.000 1.259 110 M CA -0.628 54.686 55.300 0.024 0.000 0.827 110 M CB 2.186 34.801 32.600 0.024 0.000 1.753 110 M HN 0.428 nan 8.290 nan 0.000 0.465 111 T N -1.211 113.365 114.554 0.036 0.000 2.899 111 T HA 0.105 4.455 4.350 -0.000 0.000 0.295 111 T C 0.971 175.694 174.700 0.039 0.000 1.033 111 T CA 0.236 62.364 62.100 0.046 0.000 1.084 111 T CB 0.520 69.420 68.868 0.055 0.000 0.979 111 T HN 0.847 nan 8.240 nan 0.000 0.532 112 D N 2.744 123.170 120.400 0.043 0.000 2.106 112 D HA -0.271 4.369 4.640 -0.000 0.000 0.191 112 D C 1.853 178.167 176.300 0.023 0.000 0.997 112 D CA 1.088 55.109 54.000 0.035 0.000 0.834 112 D CB -0.396 40.423 40.800 0.032 0.000 0.956 112 D HN 0.635 nan 8.370 nan 0.000 0.448 113 R N 1.479 121.991 120.500 0.021 0.000 2.113 113 R HA -0.183 4.157 4.340 -0.000 0.000 0.244 113 R C 2.411 178.719 176.300 0.014 0.000 1.142 113 R CA 1.934 58.042 56.100 0.013 0.000 0.953 113 R CB -0.590 29.717 30.300 0.012 0.000 0.860 113 R HN 0.309 nan 8.270 nan 0.000 0.438 114 A N 0.551 123.382 122.820 0.018 0.000 1.841 114 A HA -0.071 4.249 4.320 -0.000 0.000 0.214 114 A C 2.422 180.017 177.584 0.017 0.000 1.195 114 A CA 1.873 53.920 52.037 0.017 0.000 0.611 114 A CB -0.948 18.064 19.000 0.020 0.000 0.835 114 A HN 0.523 nan 8.150 nan 0.000 0.443 115 A N -0.386 122.447 122.820 0.020 0.000 1.908 115 A HA -0.232 4.088 4.320 -0.000 0.000 0.218 115 A C 2.262 179.857 177.584 0.018 0.000 1.181 115 A CA 1.949 53.999 52.037 0.021 0.000 0.627 115 A CB -0.593 18.422 19.000 0.026 0.000 0.818 115 A HN 0.553 nan 8.150 nan 0.000 0.445 116 R N -0.506 120.004 120.500 0.017 0.000 2.170 116 R HA -0.206 4.134 4.340 -0.000 0.000 0.242 116 R C 2.087 178.394 176.300 0.010 0.000 1.145 116 R CA 1.945 58.053 56.100 0.013 0.000 0.984 116 R CB -0.197 30.110 30.300 0.010 0.000 0.869 116 R HN 0.745 nan 8.270 nan 0.000 0.455 117 Q N -1.126 118.680 119.800 0.010 0.000 2.297 117 Q HA 0.112 4.452 4.340 -0.000 0.000 0.203 117 Q C 1.726 177.731 176.000 0.009 0.000 0.931 117 Q CA 0.781 56.589 55.803 0.008 0.000 0.885 117 Q CB 0.328 29.070 28.738 0.007 0.000 0.991 117 Q HN 0.330 nan 8.270 nan 0.000 0.498 118 A N 0.853 123.679 122.820 0.011 0.000 2.264 118 A HA 0.167 4.487 4.320 -0.000 0.000 0.207 118 A C 1.375 178.966 177.584 0.011 0.000 1.196 118 A CA 0.755 52.799 52.037 0.011 0.000 0.778 118 A CB -0.986 18.022 19.000 0.013 0.000 0.779 118 A HN 0.441 nan 8.150 nan 0.000 0.483 119 G N -0.586 108.221 108.800 0.011 0.000 2.323 119 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.292 119 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.292 119 G C -0.060 174.847 174.900 0.012 0.000 1.040 119 G CA 0.780 45.886 45.100 0.010 0.000 0.942 119 G HN 1.742 nan 8.290 nan 0.000 0.506 120 L N -3.059 118.173 121.223 0.015 0.000 2.465 120 L HA 0.969 5.309 4.340 -0.000 0.000 0.257 120 L C 0.244 177.129 176.870 0.024 0.000 0.988 120 L CA -0.621 54.230 54.840 0.018 0.000 0.827 120 L CB 1.582 43.651 42.059 0.017 0.000 1.397 120 L HN 0.398 nan 8.230 nan 0.000 0.410 121 G N -0.324 108.493 108.800 0.029 0.000 2.667 121 G HA2 0.879 4.839 3.960 -0.000 0.000 0.310 121 G HA3 0.879 4.839 3.960 -0.000 0.000 0.310 121 G C -0.600 174.332 174.900 0.053 0.000 1.259 121 G CA -0.447 44.677 45.100 0.040 0.000 1.019 121 G HN 1.208 nan 8.290 nan 0.000 0.496 122 G N -1.560 107.285 108.800 0.074 0.000 2.428 122 G HA2 0.429 4.389 3.960 -0.000 0.000 0.304 122 G HA3 0.429 4.389 3.960 -0.000 0.000 0.304 122 G C -1.411 173.568 174.900 0.132 0.000 1.303 122 G CA -0.655 44.506 45.100 0.102 0.000 0.825 122 G HN 0.628 nan 8.290 nan 0.000 0.484 123 E N 0.523 120.815 120.200 0.155 0.000 2.180 123 E HA 0.315 4.665 4.350 -0.000 0.000 0.283 123 E C 0.554 177.128 176.600 -0.044 0.000 1.061 123 E CA -0.379 56.044 56.400 0.039 0.000 0.861 123 E CB 0.359 30.076 29.700 0.028 0.000 1.056 123 E HN 0.329 nan 8.360 nan 0.000 0.407 124 I N 4.439 124.962 120.570 -0.080 0.000 3.381 124 I HA -0.121 4.049 4.170 -0.000 0.000 0.275 124 I C 1.403 177.446 176.117 -0.123 0.000 1.252 124 I CA 0.420 61.684 61.300 -0.061 0.000 1.292 124 I CB 0.304 38.279 38.000 -0.042 0.000 1.396 124 I HN 0.712 nan 8.210 nan 0.000 0.637 125 I N 0.167 120.657 120.570 -0.134 0.000 4.676 125 I HA 0.090 4.260 4.170 -0.000 0.000 0.306 125 I C -0.202 175.778 176.117 -0.229 0.000 1.178 125 I CA 0.259 61.465 61.300 -0.158 0.000 1.335 125 I CB 1.101 39.040 38.000 -0.102 0.000 1.541 125 I HN 0.810 nan 8.210 nan 0.000 0.469 126 C N -1.329 117.814 119.300 -0.261 0.000 3.165 126 C HA 0.493 4.953 4.460 -0.000 0.000 0.345 126 C C -2.047 172.803 174.990 -0.232 0.000 1.367 126 C CA -0.985 57.815 59.018 -0.363 0.000 1.205 126 C CB 0.784 28.393 27.740 -0.218 0.000 1.447 126 C HN 0.192 nan 8.230 nan 0.000 0.451 127 Y N 0.676 120.916 120.300 -0.100 0.000 2.376 127 Y HA 0.630 5.180 4.550 -0.000 0.000 0.326 127 Y C -0.049 175.755 175.900 -0.161 0.000 0.970 127 Y CA -1.273 56.765 58.100 -0.104 0.000 1.248 127 Y CB 1.460 39.875 38.460 -0.076 0.000 1.117 127 Y HN 0.617 nan 8.280 nan 0.000 0.476 128 V N 3.965 123.832 119.914 -0.078 0.000 2.333 128 V HA 0.802 4.922 4.120 -0.000 0.000 0.274 128 V C 0.393 176.261 176.094 -0.377 0.000 1.028 128 V CA -0.615 61.460 62.300 -0.374 0.000 0.851 128 V CB 0.592 32.007 31.823 -0.679 0.000 1.000 128 V HN 0.866 nan 8.190 nan 0.000 0.456 129 A N 0.000 122.678 122.820 -0.236 0.000 2.254 129 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 129 A CA 0.000 52.039 52.037 0.003 0.000 0.836 129 A CB 0.000 19.008 19.000 0.013 0.000 0.831 129 A HN 0.000 nan 8.150 nan 0.000 0.486