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 1zh4_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTNVLIVEDE QAIRRFLRTA LEGDGMRVFE AETLQRGLLE AATRKPDLII DATA SEQUENCE LDLGLPDGDG IEFIRDLRQW SAVPVIVLSA RSEESDKIAA LDAGADDYLS DATA SEQUENCE KPFGIGELQA RLRVALRRHS Q VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.322 176.300 0.037 0.000 1.140 1 M CA 0.000 55.323 55.300 0.039 0.000 0.988 1 M CB 0.000 32.629 32.600 0.049 0.000 1.302 2 T N 3.362 117.924 114.554 0.014 0.000 2.769 2 T HA 0.444 4.793 4.350 -0.001 0.000 0.293 2 T C -0.026 174.678 174.700 0.006 0.000 0.931 2 T CA 0.174 62.282 62.100 0.012 0.000 1.139 2 T CB -0.146 68.720 68.868 -0.002 0.000 0.881 2 T HN 0.630 nan 8.240 nan 0.000 0.532 3 N N 3.410 122.135 118.700 0.041 0.000 2.446 3 N HA 0.359 5.099 4.740 -0.001 0.000 0.265 3 N C -0.721 174.824 175.510 0.057 0.000 0.975 3 N CA -0.401 52.693 53.050 0.072 0.000 0.928 3 N CB 1.856 40.478 38.487 0.225 0.000 1.160 3 N HN 0.247 nan 8.380 nan 0.000 0.495 4 V N 2.385 122.299 119.914 -0.001 0.000 2.427 4 V HA 0.349 4.468 4.120 -0.001 0.000 0.286 4 V C 0.046 176.177 176.094 0.062 0.000 1.034 4 V CA -0.879 61.423 62.300 0.003 0.000 0.893 4 V CB 1.551 33.345 31.823 -0.048 0.000 0.982 4 V HN 0.424 nan 8.190 nan 0.000 0.452 5 L N 6.633 127.908 121.223 0.086 0.000 2.287 5 L HA 0.625 4.964 4.340 -0.001 0.000 0.287 5 L C -0.526 176.364 176.870 0.032 0.000 1.022 5 L CA 0.094 55.004 54.840 0.116 0.000 0.814 5 L CB 1.007 43.150 42.059 0.140 0.000 1.217 5 L HN 0.546 nan 8.230 nan 0.000 0.420 6 I N 5.960 126.547 120.570 0.028 0.000 2.330 6 I HA 0.333 4.502 4.170 -0.001 0.000 0.289 6 I C -0.442 175.661 176.117 -0.023 0.000 1.001 6 I CA -0.703 60.584 61.300 -0.023 0.000 1.193 6 I CB 1.780 39.770 38.000 -0.016 0.000 1.345 6 I HN 0.432 nan 8.210 nan 0.000 0.461 7 V N 5.431 125.290 119.914 -0.091 0.000 2.293 7 V HA 0.696 4.816 4.120 -0.001 0.000 0.275 7 V C -0.827 175.195 176.094 -0.120 0.000 1.021 7 V CA 0.016 62.254 62.300 -0.102 0.000 0.815 7 V CB 1.100 32.829 31.823 -0.157 0.000 1.025 7 V HN 0.835 nan 8.190 nan 0.000 0.448 8 E N 4.054 124.220 120.200 -0.057 0.000 2.321 8 E HA 0.316 4.665 4.350 -0.001 0.000 0.281 8 E C 0.166 176.759 176.600 -0.011 0.000 0.910 8 E CA 0.026 56.399 56.400 -0.044 0.000 0.770 8 E CB 1.917 31.598 29.700 -0.030 0.000 1.225 8 E HN 0.717 nan 8.360 nan 0.000 0.417 9 D N 3.156 123.550 120.400 -0.009 0.000 2.213 9 D HA -0.066 4.573 4.640 -0.001 0.000 0.205 9 D C -0.421 175.887 176.300 0.013 0.000 0.961 9 D CA 0.305 54.308 54.000 0.005 0.000 0.853 9 D CB 0.302 41.104 40.800 0.004 0.000 0.967 9 D HN 0.506 nan 8.370 nan 0.000 0.496 10 E N 1.346 121.555 120.200 0.015 0.000 2.223 10 E HA 0.029 4.378 4.350 -0.001 0.000 0.282 10 E C 0.989 177.607 176.600 0.031 0.000 1.046 10 E CA -0.263 56.149 56.400 0.021 0.000 0.857 10 E CB 1.873 31.585 29.700 0.020 0.000 1.055 10 E HN 0.153 nan 8.360 nan 0.000 0.409 11 Q N 3.446 123.263 119.800 0.029 0.000 2.050 11 Q HA -0.236 4.103 4.340 -0.001 0.000 0.202 11 Q C 1.892 177.922 176.000 0.050 0.000 0.980 11 Q CA 1.686 57.510 55.803 0.036 0.000 0.840 11 Q CB -0.066 28.690 28.738 0.029 0.000 0.898 11 Q HN 0.728 nan 8.270 nan 0.000 0.424 12 A N 1.119 123.964 122.820 0.041 0.000 1.903 12 A HA -0.233 4.087 4.320 -0.001 0.000 0.219 12 A C 2.040 179.683 177.584 0.100 0.000 1.191 12 A CA 1.810 53.875 52.037 0.046 0.000 0.638 12 A CB -0.879 18.122 19.000 0.003 0.000 0.823 12 A HN 0.481 nan 8.150 nan 0.000 0.451 13 I N -0.993 119.640 120.570 0.105 0.000 2.208 13 I HA -0.297 3.873 4.170 -0.001 0.000 0.245 13 I C 2.767 179.017 176.117 0.221 0.000 1.097 13 I CA 1.567 62.990 61.300 0.205 0.000 1.363 13 I CB -0.356 37.746 38.000 0.170 0.000 1.051 13 I HN 0.277 nan 8.210 nan 0.000 0.413 14 R N 0.694 121.268 120.500 0.123 0.000 2.096 14 R HA -0.196 4.144 4.340 -0.001 0.000 0.235 14 R C 2.407 178.758 176.300 0.085 0.000 1.127 14 R CA 1.816 57.967 56.100 0.084 0.000 0.968 14 R CB -0.331 30.000 30.300 0.053 0.000 0.861 14 R HN 0.447 nan 8.270 nan 0.000 0.440 15 R N -0.636 119.927 120.500 0.104 0.000 2.246 15 R HA -0.019 4.321 4.340 -0.001 0.000 0.199 15 R C 1.861 178.238 176.300 0.128 0.000 0.984 15 R CA 0.705 56.856 56.100 0.085 0.000 1.015 15 R CB -0.596 29.745 30.300 0.068 0.000 0.930 15 R HN 0.068 nan 8.270 nan 0.000 0.475 16 F N 1.618 121.579 119.950 0.017 0.000 2.102 16 F HA -0.001 4.526 4.527 -0.001 0.000 0.298 16 F C 1.539 177.359 175.800 0.034 0.000 1.105 16 F CA 1.349 59.360 58.000 0.019 0.000 1.239 16 F CB -0.222 38.792 39.000 0.025 0.000 0.991 16 F HN -0.004 nan 8.300 nan 0.000 0.474 17 L N 0.144 121.343 121.223 -0.040 0.000 1.994 17 L HA -0.221 4.118 4.340 -0.001 0.000 0.208 17 L C 2.710 179.506 176.870 -0.122 0.000 1.071 17 L CA 1.908 56.672 54.840 -0.127 0.000 0.745 17 L CB -0.867 41.183 42.059 -0.014 0.000 0.892 17 L HN 0.121 nan 8.230 nan 0.000 0.431 18 R N 0.011 120.473 120.500 -0.062 0.000 2.103 18 R HA -0.178 4.161 4.340 -0.001 0.000 0.242 18 R C 2.130 178.381 176.300 -0.081 0.000 1.142 18 R CA 2.211 58.270 56.100 -0.068 0.000 0.960 18 R CB -0.632 29.643 30.300 -0.041 0.000 0.858 18 R HN 0.186 nan 8.270 nan 0.000 0.439 19 T N 0.375 114.885 114.554 -0.074 0.000 2.720 19 T HA -0.117 4.232 4.350 -0.001 0.000 0.268 19 T C 1.834 176.464 174.700 -0.116 0.000 1.037 19 T CA 1.527 63.583 62.100 -0.074 0.000 1.144 19 T CB -0.355 68.486 68.868 -0.044 0.000 0.864 19 T HN 0.537 nan 8.240 nan 0.000 0.444 20 A N 1.102 123.807 122.820 -0.193 0.000 1.872 20 A HA 0.113 4.433 4.320 -0.001 0.000 0.214 20 A C 2.292 179.797 177.584 -0.131 0.000 1.187 20 A CA 0.983 52.901 52.037 -0.198 0.000 0.614 20 A CB -0.672 18.137 19.000 -0.318 0.000 0.826 20 A HN 0.461 nan 8.150 nan 0.000 0.442 21 L N -0.836 120.313 121.223 -0.123 0.000 2.109 21 L HA -0.104 4.236 4.340 -0.001 0.000 0.207 21 L C 2.387 179.204 176.870 -0.089 0.000 1.086 21 L CA 1.179 55.961 54.840 -0.098 0.000 0.760 21 L CB -0.715 41.285 42.059 -0.097 0.000 0.910 21 L HN 0.448 nan 8.230 nan 0.000 0.437 22 E N 0.503 120.647 120.200 -0.092 0.000 2.265 22 E HA -0.148 4.202 4.350 -0.001 0.000 0.196 22 E C 2.157 178.718 176.600 -0.064 0.000 0.996 22 E CA 0.867 57.219 56.400 -0.081 0.000 0.832 22 E CB -0.134 29.520 29.700 -0.078 0.000 0.756 22 E HN 0.550 nan 8.360 nan 0.000 0.491 23 G N 0.703 109.465 108.800 -0.063 0.000 2.484 23 G HA2 -0.179 3.780 3.960 -0.001 0.000 0.218 23 G HA3 -0.179 3.780 3.960 -0.001 0.000 0.218 23 G C 1.004 175.877 174.900 -0.044 0.000 1.130 23 G CA 0.354 45.424 45.100 -0.051 0.000 0.784 23 G HN 0.083 nan 8.290 nan 0.000 0.543 24 D N -0.125 120.247 120.400 -0.048 0.000 2.340 24 D HA 0.248 4.888 4.640 -0.001 0.000 0.217 24 D C 1.799 178.078 176.300 -0.036 0.000 1.081 24 D CA 0.609 54.587 54.000 -0.038 0.000 0.842 24 D CB -0.015 40.761 40.800 -0.039 0.000 0.934 24 D HN 0.286 nan 8.370 nan 0.000 0.511 25 G N 0.917 109.691 108.800 -0.042 0.000 2.143 25 G HA2 -0.321 3.638 3.960 -0.001 0.000 0.248 25 G HA3 -0.321 3.638 3.960 -0.001 0.000 0.248 25 G C 0.440 175.311 174.900 -0.048 0.000 0.991 25 G CA 0.266 45.342 45.100 -0.040 0.000 0.689 25 G HN 0.250 nan 8.290 nan 0.000 0.522 26 M N -0.722 118.841 119.600 -0.062 0.000 2.197 26 M HA 0.510 4.989 4.480 -0.001 0.000 0.305 26 M C 1.039 177.268 176.300 -0.118 0.000 1.162 26 M CA -0.188 55.067 55.300 -0.075 0.000 1.099 26 M CB 0.691 33.245 32.600 -0.076 0.000 1.430 26 M HN 0.148 nan 8.290 nan 0.000 0.481 27 R N 0.344 120.754 120.500 -0.151 0.000 2.312 27 R HA 0.549 4.889 4.340 -0.001 0.000 0.311 27 R C -1.399 174.627 176.300 -0.457 0.000 1.004 27 R CA -0.445 55.473 56.100 -0.303 0.000 0.902 27 R CB 1.031 31.163 30.300 -0.281 0.000 1.073 27 R HN 0.394 nan 8.270 nan 0.000 0.457 28 V N 4.476 124.048 119.914 -0.570 0.000 2.495 28 V HA 0.503 4.623 4.120 -0.001 0.000 0.298 28 V C -0.903 174.797 176.094 -0.657 0.000 1.031 28 V CA -0.741 61.278 62.300 -0.469 0.000 0.871 28 V CB 1.291 32.980 31.823 -0.224 0.000 0.988 28 V HN 0.516 nan 8.190 nan 0.000 0.432 29 F N 1.818 121.770 119.950 0.003 0.000 2.507 29 F HA 0.567 5.093 4.527 -0.002 0.000 0.325 29 F C 0.441 176.247 175.800 0.011 0.000 1.116 29 F CA -0.893 57.113 58.000 0.011 0.000 0.930 29 F CB 1.704 40.716 39.000 0.019 0.000 1.146 29 F HN 0.466 nan 8.300 nan 0.000 0.447 30 E N 1.800 122.118 120.200 0.196 0.000 2.214 30 E HA 0.804 5.153 4.350 -0.001 0.000 0.274 30 E C -0.945 175.718 176.600 0.105 0.000 0.977 30 E CA -1.093 55.373 56.400 0.110 0.000 0.827 30 E CB 2.090 31.835 29.700 0.075 0.000 1.130 30 E HN 0.624 nan 8.360 nan 0.000 0.394 31 A N 1.760 124.625 122.820 0.074 0.000 2.427 31 A HA 0.267 4.586 4.320 -0.001 0.000 0.298 31 A C 0.020 177.629 177.584 0.042 0.000 1.036 31 A CA -0.728 51.349 52.037 0.067 0.000 0.701 31 A CB 0.960 20.013 19.000 0.088 0.000 1.250 31 A HN 0.864 nan 8.150 nan 0.000 0.412 32 E N 0.966 121.191 120.200 0.041 0.000 2.498 32 E HA 0.157 4.506 4.350 -0.001 0.000 0.203 32 E C 0.272 176.890 176.600 0.030 0.000 1.013 32 E CA 0.640 57.057 56.400 0.028 0.000 0.927 32 E CB 0.289 30.005 29.700 0.028 0.000 1.012 32 E HN 0.613 nan 8.360 nan 0.000 0.482 33 T N -2.616 111.966 114.554 0.047 0.000 2.906 33 T HA 0.304 4.654 4.350 -0.001 0.000 0.295 33 T C 0.720 175.478 174.700 0.098 0.000 1.061 33 T CA -0.906 61.228 62.100 0.058 0.000 1.000 33 T CB 1.882 70.784 68.868 0.055 0.000 1.103 33 T HN 0.098 nan 8.240 nan 0.000 0.486 34 L N 1.335 122.628 121.223 0.117 0.000 2.012 34 L HA -0.049 4.290 4.340 -0.001 0.000 0.210 34 L C 3.304 180.321 176.870 0.246 0.000 1.073 34 L CA 2.616 57.595 54.840 0.231 0.000 0.748 34 L CB -1.086 41.102 42.059 0.214 0.000 0.891 34 L HN 1.001 nan 8.230 nan 0.000 0.431 35 Q N -0.100 119.782 119.800 0.138 0.000 2.014 35 Q HA -0.317 4.022 4.340 -0.001 0.000 0.207 35 Q C 2.418 178.475 176.000 0.095 0.000 0.993 35 Q CA 2.923 58.780 55.803 0.091 0.000 0.850 35 Q CB -1.604 27.165 28.738 0.052 0.000 0.916 35 Q HN 0.657 nan 8.270 nan 0.000 0.417 36 R N 0.626 121.181 120.500 0.091 0.000 2.377 36 R HA 0.229 4.568 4.340 -0.001 0.000 0.207 36 R C 2.396 178.776 176.300 0.133 0.000 1.075 36 R CA 1.693 57.843 56.100 0.083 0.000 1.035 36 R CB -1.363 28.976 30.300 0.063 0.000 0.857 36 R HN 0.799 nan 8.270 nan 0.000 0.475 37 G N -0.072 108.863 108.800 0.225 0.000 2.564 37 G HA2 0.019 3.979 3.960 -0.001 0.000 0.212 37 G HA3 0.019 3.979 3.960 -0.001 0.000 0.212 37 G C 1.605 176.769 174.900 0.440 0.000 1.199 37 G CA 0.367 45.705 45.100 0.396 0.000 0.832 37 G HN 0.336 nan 8.290 nan 0.000 0.565 38 L N 0.219 121.598 121.223 0.262 0.000 2.034 38 L HA -0.176 4.163 4.340 -0.001 0.000 0.217 38 L C 2.883 179.826 176.870 0.122 0.000 1.077 38 L CA 1.014 55.794 54.840 -0.100 0.000 0.769 38 L CB -0.351 41.632 42.059 -0.126 0.000 0.890 38 L HN 0.184 nan 8.230 nan 0.000 0.435 39 L N -0.614 120.656 121.223 0.079 0.000 1.994 39 L HA -0.234 4.105 4.340 -0.001 0.000 0.208 39 L C 2.782 179.688 176.870 0.060 0.000 1.071 39 L CA 1.569 56.425 54.840 0.027 0.000 0.745 39 L CB -0.431 41.631 42.059 0.005 0.000 0.892 39 L HN 0.376 nan 8.230 nan 0.000 0.431 40 E N -0.154 120.103 120.200 0.094 0.000 2.110 40 E HA -0.226 4.123 4.350 -0.001 0.000 0.193 40 E C 2.110 178.781 176.600 0.119 0.000 0.988 40 E CA 1.234 57.677 56.400 0.072 0.000 0.804 40 E CB -0.143 29.606 29.700 0.081 0.000 0.745 40 E HN 0.534 nan 8.360 nan 0.000 0.458 41 A N 1.740 124.688 122.820 0.214 0.000 1.883 41 A HA -0.151 4.168 4.320 -0.001 0.000 0.217 41 A C 2.428 180.226 177.584 0.357 0.000 1.186 41 A CA 2.170 54.357 52.037 0.250 0.000 0.624 41 A CB -0.568 18.569 19.000 0.229 0.000 0.822 41 A HN 0.286 nan 8.150 nan 0.000 0.444 42 A N -1.040 122.053 122.820 0.456 0.000 2.066 42 A HA 0.058 4.377 4.320 -0.001 0.000 0.218 42 A C 2.272 179.906 177.584 0.082 0.000 1.157 42 A CA 2.236 54.438 52.037 0.275 0.000 0.670 42 A CB -0.750 17.990 19.000 -0.432 0.000 0.804 42 A HN 0.714 nan 8.150 nan 0.000 0.453 43 T N -3.626 110.954 114.554 0.043 0.000 3.053 43 T HA 0.082 4.431 4.350 -0.001 0.000 0.236 43 T C 1.766 176.444 174.700 -0.037 0.000 0.996 43 T CA 0.211 62.298 62.100 -0.020 0.000 1.185 43 T CB -0.270 68.564 68.868 -0.055 0.000 0.892 43 T HN 0.291 nan 8.240 nan 0.000 0.432 44 R N 2.098 122.559 120.500 -0.066 0.000 2.328 44 R HA 0.156 4.496 4.340 -0.001 0.000 0.207 44 R C 1.059 177.342 176.300 -0.029 0.000 1.056 44 R CA 0.826 56.842 56.100 -0.140 0.000 1.016 44 R CB -1.115 29.014 30.300 -0.284 0.000 0.872 44 R HN 0.714 nan 8.270 nan 0.000 0.471 45 K N 1.781 122.199 120.400 0.031 0.000 4.838 45 K HA -0.151 4.168 4.320 -0.001 0.000 0.300 45 K C -2.424 174.221 176.600 0.075 0.000 0.861 45 K CA 1.144 57.467 56.287 0.060 0.000 0.929 45 K CB -2.228 30.300 32.500 0.047 0.000 1.772 45 K HN 0.334 nan 8.250 nan 0.000 0.422 46 P HA 0.485 nan 4.420 nan 0.000 0.283 46 P C -0.463 176.871 177.300 0.057 0.000 1.271 46 P CA -0.315 62.849 63.100 0.108 0.000 0.841 46 P CB 1.232 33.010 31.700 0.129 0.000 1.122 47 D N -0.001 120.427 120.400 0.046 0.000 2.305 47 D HA 0.104 4.744 4.640 -0.001 0.000 0.206 47 D C 0.754 177.036 176.300 -0.030 0.000 0.974 47 D CA 1.018 55.025 54.000 0.012 0.000 0.871 47 D CB 0.362 41.174 40.800 0.021 0.000 0.947 47 D HN 0.336 nan 8.370 nan 0.000 0.516 48 L N -2.258 118.953 121.223 -0.021 0.000 2.622 48 L HA 0.551 4.890 4.340 -0.001 0.000 0.258 48 L C -1.693 175.159 176.870 -0.031 0.000 0.996 48 L CA -1.009 53.797 54.840 -0.057 0.000 0.858 48 L CB 2.046 44.063 42.059 -0.070 0.000 1.449 48 L HN -0.326 nan 8.230 nan 0.000 0.411 49 I N 2.160 122.699 120.570 -0.053 0.000 2.465 49 I HA 0.496 4.665 4.170 -0.001 0.000 0.291 49 I C -0.818 175.239 176.117 -0.101 0.000 1.014 49 I CA -0.422 60.850 61.300 -0.046 0.000 1.093 49 I CB 2.087 40.084 38.000 -0.005 0.000 1.267 49 I HN 0.514 nan 8.210 nan 0.000 0.431 50 I N 6.767 127.268 120.570 -0.115 0.000 2.312 50 I HA 0.270 4.439 4.170 -0.001 0.000 0.290 50 I C -0.759 175.229 176.117 -0.216 0.000 1.008 50 I CA -0.542 60.660 61.300 -0.164 0.000 1.226 50 I CB 1.355 39.267 38.000 -0.147 0.000 1.371 50 I HN 0.314 nan 8.210 nan 0.000 0.468 51 L N 7.183 128.240 121.223 -0.276 0.000 2.294 51 L HA 0.472 4.812 4.340 -0.001 0.000 0.283 51 L C -0.233 176.440 176.870 -0.328 0.000 1.015 51 L CA -0.181 54.437 54.840 -0.370 0.000 0.831 51 L CB 0.975 42.774 42.059 -0.433 0.000 1.217 51 L HN 0.431 nan 8.230 nan 0.000 0.420 52 D N 2.919 123.150 120.400 -0.281 0.000 2.378 52 D HA 0.090 4.730 4.640 -0.001 0.000 0.238 52 D C 0.740 176.918 176.300 -0.204 0.000 1.180 52 D CA 0.253 54.124 54.000 -0.216 0.000 0.895 52 D CB 1.015 41.729 40.800 -0.144 0.000 1.192 52 D HN 0.619 nan 8.370 nan 0.000 0.438 53 L N 0.850 121.989 121.223 -0.141 0.000 2.435 53 L HA 0.258 4.597 4.340 -0.001 0.000 0.195 53 L C 1.458 178.307 176.870 -0.035 0.000 1.072 53 L CA 0.223 55.016 54.840 -0.080 0.000 0.833 53 L CB -0.231 41.803 42.059 -0.042 0.000 1.081 53 L HN 0.442 nan 8.230 nan 0.000 0.485 54 G N 2.128 110.913 108.800 -0.026 0.000 2.588 54 G HA2 0.413 4.372 3.960 -0.001 0.000 0.297 54 G HA3 0.413 4.372 3.960 -0.001 0.000 0.297 54 G C -0.539 174.356 174.900 -0.009 0.000 0.874 54 G CA -0.064 45.032 45.100 -0.007 0.000 1.607 54 G HN 0.009 nan 8.290 nan 0.000 0.486 55 L N 3.367 124.589 121.223 -0.000 0.000 2.333 55 L HA 0.420 4.760 4.340 -0.001 0.000 0.269 55 L C -1.162 175.719 176.870 0.018 0.000 1.010 55 L CA -2.220 52.624 54.840 0.006 0.000 0.818 55 L CB 2.741 44.805 42.059 0.008 0.000 1.306 55 L HN 0.221 nan 8.230 nan 0.000 0.430 56 P HA -0.133 nan 4.420 nan 0.000 0.217 56 P C 0.290 177.606 177.300 0.027 0.000 1.151 56 P CA 1.172 64.285 63.100 0.021 0.000 0.828 56 P CB 0.039 31.751 31.700 0.020 0.000 0.788 57 D N -0.694 119.727 120.400 0.035 0.000 2.460 57 D HA 0.306 4.945 4.640 -0.001 0.000 0.229 57 D C 0.758 177.087 176.300 0.048 0.000 1.170 57 D CA -0.180 53.843 54.000 0.040 0.000 0.827 57 D CB 0.028 40.854 40.800 0.044 0.000 0.973 57 D HN 0.213 nan 8.370 nan 0.000 0.496 58 G N 0.413 109.240 108.800 0.045 0.000 2.355 58 G HA2 -0.099 3.861 3.960 -0.001 0.000 0.619 58 G HA3 -0.099 3.861 3.960 -0.001 0.000 0.619 58 G C -1.627 173.305 174.900 0.053 0.000 1.337 58 G CA -0.940 44.190 45.100 0.050 0.000 0.993 58 G HN 0.128 nan 8.290 nan 0.000 0.599 59 D N 0.339 120.772 120.400 0.056 0.000 2.348 59 D HA 0.439 5.078 4.640 -0.001 0.000 0.253 59 D C 1.778 178.125 176.300 0.077 0.000 1.161 59 D CA 1.008 55.041 54.000 0.054 0.000 0.876 59 D CB 1.039 41.870 40.800 0.051 0.000 1.160 59 D HN 0.848 nan 8.370 nan 0.000 0.459 60 G N 4.039 112.867 108.800 0.048 0.000 2.507 60 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.221 60 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.221 60 G C 1.622 176.584 174.900 0.103 0.000 1.119 60 G CA 0.276 45.403 45.100 0.045 0.000 0.751 60 G HN 0.684 nan 8.290 nan 0.000 0.574 61 I N -0.100 120.519 120.570 0.081 0.000 2.567 61 I HA -0.089 4.080 4.170 -0.001 0.000 0.257 61 I C 2.276 178.453 176.117 0.101 0.000 1.184 61 I CA 1.025 62.377 61.300 0.087 0.000 1.451 61 I CB 0.089 38.131 38.000 0.070 0.000 1.089 61 I HN 0.112 nan 8.210 nan 0.000 0.441 62 E N -0.058 120.209 120.200 0.113 0.000 2.318 62 E HA -0.142 4.207 4.350 -0.001 0.000 0.193 62 E C 1.780 178.459 176.600 0.132 0.000 0.998 62 E CA 0.454 56.915 56.400 0.100 0.000 0.859 62 E CB -0.104 29.644 29.700 0.080 0.000 0.812 62 E HN 0.488 nan 8.360 nan 0.000 0.492 63 F N 1.417 121.377 119.950 0.018 0.000 2.134 63 F HA -0.182 4.344 4.527 -0.002 0.000 0.299 63 F C 1.951 177.742 175.800 -0.015 0.000 1.097 63 F CA 1.231 59.242 58.000 0.017 0.000 1.264 63 F CB -0.084 38.918 39.000 0.004 0.000 1.001 63 F HN -0.088 nan 8.300 nan 0.000 0.479 64 I N -0.034 120.697 120.570 0.268 0.000 2.162 64 I HA -0.244 3.925 4.170 -0.001 0.000 0.238 64 I C 2.546 178.663 176.117 -0.000 0.000 1.076 64 I CA 1.095 62.470 61.300 0.126 0.000 1.353 64 I CB -0.662 37.403 38.000 0.108 0.000 1.063 64 I HN -0.068 nan 8.210 nan 0.000 0.408 65 R N 0.612 121.126 120.500 0.023 0.000 2.134 65 R HA -0.271 4.069 4.340 -0.001 0.000 0.248 65 R C 2.037 178.329 176.300 -0.014 0.000 1.143 65 R CA 2.199 58.303 56.100 0.007 0.000 0.957 65 R CB -0.806 29.511 30.300 0.028 0.000 0.867 65 R HN 0.488 nan 8.270 nan 0.000 0.441 66 D N 0.714 121.107 120.400 -0.012 0.000 2.078 66 D HA -0.147 4.493 4.640 -0.001 0.000 0.193 66 D C 2.026 178.276 176.300 -0.084 0.000 0.990 66 D CA 0.974 54.989 54.000 0.026 0.000 0.827 66 D CB -0.079 40.744 40.800 0.039 0.000 0.975 66 D HN 0.031 nan 8.370 nan 0.000 0.451 67 L N 1.316 122.333 121.223 -0.344 0.000 2.021 67 L HA -0.189 4.150 4.340 -0.001 0.000 0.215 67 L C 2.215 178.615 176.870 -0.782 0.000 1.074 67 L CA 1.608 55.928 54.840 -0.867 0.000 0.760 67 L CB -0.274 41.416 42.059 -0.615 0.000 0.889 67 L HN -0.080 nan 8.230 nan 0.000 0.433 68 R N -0.272 120.013 120.500 -0.360 0.000 2.357 68 R HA -0.078 4.262 4.340 -0.001 0.000 0.202 68 R C 1.948 178.148 176.300 -0.167 0.000 1.047 68 R CA 0.740 56.701 56.100 -0.232 0.000 1.034 68 R CB -0.513 29.721 30.300 -0.110 0.000 0.875 68 R HN 0.648 nan 8.270 nan 0.000 0.473 69 Q N -1.220 118.486 119.800 -0.155 0.000 2.408 69 Q HA -0.005 4.335 4.340 -0.001 0.000 0.205 69 Q C 0.904 177.000 176.000 0.160 0.000 0.919 69 Q CA 0.651 56.480 55.803 0.044 0.000 0.932 69 Q CB 0.408 29.253 28.738 0.178 0.000 1.058 69 Q HN 0.494 nan 8.270 nan 0.000 0.517 70 W N -3.238 118.043 121.300 -0.032 0.000 1.857 70 W HA 0.477 5.137 4.660 -0.000 0.000 0.244 70 W C -0.039 176.466 176.519 -0.024 0.000 0.859 70 W CA -0.266 57.061 57.345 -0.030 0.000 1.112 70 W CB 0.102 29.537 29.460 -0.042 0.000 0.967 70 W HN -0.156 nan 8.180 nan 0.000 0.524 71 S N 0.533 115.987 115.700 -0.411 0.000 2.570 71 S HA 0.694 5.163 4.470 -0.001 0.000 0.286 71 S C -0.040 174.422 174.600 -0.230 0.000 1.099 71 S CA 0.352 58.366 58.200 -0.310 0.000 0.913 71 S CB 1.910 64.796 63.200 -0.522 0.000 1.085 71 S HN 0.207 nan 8.310 nan 0.000 0.480 72 A N 2.678 125.429 122.820 -0.115 0.000 2.538 72 A HA 0.442 4.761 4.320 -0.001 0.000 0.269 72 A C 0.424 177.962 177.584 -0.076 0.000 1.231 72 A CA -0.151 51.851 52.037 -0.059 0.000 0.948 72 A CB -0.086 18.924 19.000 0.016 0.000 1.110 72 A HN 0.810 nan 8.150 nan 0.000 0.529 73 V N 3.004 122.840 119.914 -0.130 0.000 2.617 73 V HA 0.148 4.267 4.120 -0.001 0.000 0.304 73 V C -2.099 173.833 176.094 -0.270 0.000 1.040 73 V CA -1.500 60.695 62.300 -0.174 0.000 1.149 73 V CB 0.745 32.500 31.823 -0.113 0.000 0.914 73 V HN 0.391 nan 8.190 nan 0.000 0.487 74 P HA 0.059 nan 4.420 nan 0.000 0.265 74 P C -0.932 176.240 177.300 -0.214 0.000 1.193 74 P CA 0.268 63.074 63.100 -0.491 0.000 0.765 74 P CB 0.627 31.956 31.700 -0.619 0.000 0.823 75 V N 5.180 125.013 119.914 -0.135 0.000 2.487 75 V HA 0.321 4.440 4.120 -0.001 0.000 0.298 75 V C 0.303 176.342 176.094 -0.091 0.000 1.028 75 V CA -0.534 61.710 62.300 -0.094 0.000 0.860 75 V CB 1.530 33.321 31.823 -0.053 0.000 0.991 75 V HN 0.322 nan 8.190 nan 0.000 0.427 76 I N 5.477 125.976 120.570 -0.118 0.000 2.355 76 I HA 0.419 4.588 4.170 -0.001 0.000 0.288 76 I C 0.055 176.042 176.117 -0.215 0.000 0.999 76 I CA -0.408 60.812 61.300 -0.134 0.000 1.163 76 I CB 1.972 39.898 38.000 -0.123 0.000 1.316 76 I HN 0.543 nan 8.210 nan 0.000 0.454 77 V N 6.200 125.945 119.914 -0.280 0.000 2.546 77 V HA 0.538 4.658 4.120 -0.001 0.000 0.284 77 V C -0.523 175.238 176.094 -0.556 0.000 1.050 77 V CA -0.358 61.670 62.300 -0.453 0.000 0.981 77 V CB 1.475 32.953 31.823 -0.575 0.000 0.990 77 V HN 0.625 nan 8.190 nan 0.000 0.474 78 L N 5.322 126.261 121.223 -0.473 0.000 2.353 78 L HA 0.666 5.005 4.340 -0.001 0.000 0.270 78 L C -0.161 176.498 176.870 -0.352 0.000 1.003 78 L CA 0.118 54.689 54.840 -0.449 0.000 0.862 78 L CB 1.362 43.157 42.059 -0.439 0.000 1.221 78 L HN 1.054 nan 8.230 nan 0.000 0.430 79 S N 1.899 117.411 115.700 -0.313 0.000 2.588 79 S HA 0.621 5.090 4.470 -0.001 0.000 0.275 79 S C 0.591 175.192 174.600 0.001 0.000 1.130 79 S CA 0.195 58.309 58.200 -0.145 0.000 0.855 79 S CB 2.038 65.147 63.200 -0.152 0.000 1.116 79 S HN 0.615 nan 8.310 nan 0.000 0.472 80 A N 2.460 125.299 122.820 0.032 0.000 2.167 80 A HA 0.219 4.539 4.320 -0.001 0.000 0.214 80 A C 0.996 178.631 177.584 0.085 0.000 1.151 80 A CA 0.350 52.426 52.037 0.065 0.000 0.735 80 A CB -0.355 18.674 19.000 0.048 0.000 0.802 80 A HN 0.750 nan 8.150 nan 0.000 0.467 81 R N 0.894 121.457 120.500 0.105 0.000 2.435 81 R HA 0.094 4.433 4.340 -0.001 0.000 0.325 81 R C 0.206 176.589 176.300 0.138 0.000 1.149 81 R CA 0.139 56.308 56.100 0.116 0.000 0.995 81 R CB -0.069 30.314 30.300 0.138 0.000 1.008 81 R HN 0.228 nan 8.270 nan 0.000 0.470 82 S N 2.146 117.894 115.700 0.079 0.000 2.618 82 S HA 0.041 4.510 4.470 -0.001 0.000 0.242 82 S C -0.059 174.536 174.600 -0.009 0.000 0.972 82 S CA -0.174 58.059 58.200 0.054 0.000 1.004 82 S CB 0.020 63.252 63.200 0.054 0.000 0.778 82 S HN 0.393 nan 8.310 nan 0.000 0.459 83 E N 1.415 121.597 120.200 -0.030 0.000 2.216 83 E HA 0.131 4.481 4.350 -0.001 0.000 0.279 83 E C 0.863 177.399 176.600 -0.106 0.000 0.997 83 E CA -0.243 56.126 56.400 -0.050 0.000 0.817 83 E CB 1.347 31.032 29.700 -0.024 0.000 1.096 83 E HN 0.466 nan 8.360 nan 0.000 0.393 84 E N 2.126 122.273 120.200 -0.088 0.000 2.065 84 E HA -0.268 4.082 4.350 -0.001 0.000 0.201 84 E C 1.576 178.112 176.600 -0.108 0.000 1.016 84 E CA 2.217 58.554 56.400 -0.104 0.000 0.818 84 E CB 0.122 29.782 29.700 -0.067 0.000 0.749 84 E HN 0.490 nan 8.360 nan 0.000 0.453 85 S N 0.072 115.730 115.700 -0.070 0.000 2.399 85 S HA -0.193 4.276 4.470 -0.001 0.000 0.231 85 S C 1.770 176.335 174.600 -0.058 0.000 1.022 85 S CA 1.414 59.583 58.200 -0.052 0.000 0.983 85 S CB -0.205 62.978 63.200 -0.028 0.000 0.803 85 S HN 0.268 nan 8.310 nan 0.000 0.480 86 D N 1.597 121.953 120.400 -0.073 0.000 2.144 86 D HA 0.003 4.642 4.640 -0.001 0.000 0.200 86 D C 2.010 178.226 176.300 -0.140 0.000 0.978 86 D CA 0.993 54.964 54.000 -0.049 0.000 0.833 86 D CB -0.074 40.720 40.800 -0.011 0.000 0.961 86 D HN 0.543 nan 8.370 nan 0.000 0.470 87 K N 0.135 120.322 120.400 -0.356 0.000 2.031 87 K HA -0.002 4.317 4.320 -0.001 0.000 0.205 87 K C 2.359 178.834 176.600 -0.208 0.000 1.049 87 K CA 0.480 56.412 56.287 -0.592 0.000 0.939 87 K CB 0.122 32.236 32.500 -0.643 0.000 0.717 87 K HN 0.147 nan 8.250 nan 0.000 0.438 88 I N 1.288 121.779 120.570 -0.131 0.000 2.208 88 I HA -0.304 3.866 4.170 -0.001 0.000 0.245 88 I C 2.545 178.651 176.117 -0.018 0.000 1.097 88 I CA 1.084 62.349 61.300 -0.058 0.000 1.363 88 I CB -0.414 37.557 38.000 -0.048 0.000 1.051 88 I HN 0.172 nan 8.210 nan 0.000 0.413 89 A N 0.845 123.659 122.820 -0.011 0.000 1.851 89 A HA -0.220 4.100 4.320 -0.001 0.000 0.216 89 A C 2.551 180.164 177.584 0.048 0.000 1.195 89 A CA 2.111 54.160 52.037 0.020 0.000 0.622 89 A CB -1.012 18.004 19.000 0.028 0.000 0.831 89 A HN 0.435 nan 8.150 nan 0.000 0.444 90 A N -1.165 121.709 122.820 0.090 0.000 1.933 90 A HA 0.010 4.329 4.320 -0.001 0.000 0.218 90 A C 2.062 179.712 177.584 0.109 0.000 1.175 90 A CA 1.753 53.873 52.037 0.139 0.000 0.628 90 A CB -0.489 18.687 19.000 0.293 0.000 0.814 90 A HN 0.398 nan 8.150 nan 0.000 0.444 91 L N 0.168 121.447 121.223 0.093 0.000 2.023 91 L HA -0.111 4.228 4.340 -0.001 0.000 0.205 91 L C 1.852 178.746 176.870 0.040 0.000 1.073 91 L CA 1.988 56.868 54.840 0.066 0.000 0.745 91 L CB -0.944 41.141 42.059 0.043 0.000 0.900 91 L HN 0.328 nan 8.230 nan 0.000 0.435 92 D N -0.426 119.991 120.400 0.028 0.000 2.228 92 D HA -0.167 4.473 4.640 -0.001 0.000 0.203 92 D C 2.065 178.378 176.300 0.022 0.000 0.988 92 D CA 1.326 55.338 54.000 0.020 0.000 0.864 92 D CB 0.049 40.857 40.800 0.013 0.000 0.928 92 D HN 0.360 nan 8.370 nan 0.000 0.469 93 A N -0.350 122.489 122.820 0.032 0.000 2.119 93 A HA 0.280 4.599 4.320 -0.001 0.000 0.217 93 A C 1.821 179.416 177.584 0.019 0.000 1.153 93 A CA 1.566 53.620 52.037 0.029 0.000 0.692 93 A CB 0.042 19.068 19.000 0.044 0.000 0.799 93 A HN 0.309 nan 8.150 nan 0.000 0.458 94 G N -2.772 106.042 108.800 0.022 0.000 2.173 94 G HA2 0.260 4.219 3.960 -0.001 0.000 0.142 94 G HA3 0.260 4.219 3.960 -0.001 0.000 0.142 94 G C 0.297 175.204 174.900 0.012 0.000 1.019 94 G CA 0.023 45.129 45.100 0.010 0.000 0.699 94 G HN 1.357 nan 8.290 nan 0.000 0.495 95 A N 0.052 122.889 122.820 0.029 0.000 2.483 95 A HA 0.553 4.872 4.320 -0.001 0.000 0.238 95 A C 0.960 178.563 177.584 0.032 0.000 1.070 95 A CA 1.210 53.262 52.037 0.025 0.000 0.770 95 A CB 0.278 19.310 19.000 0.053 0.000 1.008 95 A HN 0.257 nan 8.150 nan 0.000 0.497 96 D N -0.542 119.869 120.400 0.018 0.000 2.301 96 D HA 0.128 4.767 4.640 -0.001 0.000 0.206 96 D C 0.091 176.420 176.300 0.048 0.000 0.979 96 D CA 1.080 55.106 54.000 0.043 0.000 0.874 96 D CB 0.366 41.195 40.800 0.049 0.000 0.968 96 D HN 0.592 nan 8.370 nan 0.000 0.510 97 D N -1.967 118.456 120.400 0.038 0.000 2.643 97 D HA 0.261 4.900 4.640 -0.001 0.000 0.283 97 D C -1.877 174.479 176.300 0.093 0.000 1.242 97 D CA -0.714 53.322 54.000 0.060 0.000 0.863 97 D CB 1.383 42.201 40.800 0.029 0.000 1.382 97 D HN -0.185 nan 8.370 nan 0.000 0.444 98 Y N 1.096 121.373 120.300 -0.038 0.000 2.358 98 Y HA 0.513 5.062 4.550 -0.002 0.000 0.324 98 Y C -2.010 173.860 175.900 -0.049 0.000 1.123 98 Y CA -0.815 57.256 58.100 -0.049 0.000 1.067 98 Y CB 0.941 39.381 38.460 -0.034 0.000 1.230 98 Y HN 0.279 nan 8.280 nan 0.000 0.429 99 L N 5.874 127.130 121.223 0.055 0.000 2.356 99 L HA 0.650 4.990 4.340 -0.001 0.000 0.277 99 L C -0.449 176.454 176.870 0.056 0.000 0.996 99 L CA -0.544 54.339 54.840 0.071 0.000 0.822 99 L CB 1.832 43.838 42.059 -0.087 0.000 1.256 99 L HN 0.676 nan 8.230 nan 0.000 0.413 100 S N 3.453 119.272 115.700 0.200 0.000 2.565 100 S HA 0.502 4.971 4.470 -0.001 0.000 0.274 100 S C -0.154 174.543 174.600 0.161 0.000 1.309 100 S CA -0.713 57.600 58.200 0.188 0.000 1.043 100 S CB 0.679 63.996 63.200 0.196 0.000 0.939 100 S HN 0.561 nan 8.310 nan 0.000 0.504 101 K N 2.525 123.018 120.400 0.156 0.000 2.218 101 K HA 0.409 4.729 4.320 -0.001 0.000 0.276 101 K C -2.225 174.472 176.600 0.162 0.000 1.022 101 K CA -1.657 54.785 56.287 0.259 0.000 0.946 101 K CB 0.091 32.725 32.500 0.224 0.000 1.000 101 K HN 0.533 nan 8.250 nan 0.000 0.468 102 P HA 0.190 nan 4.420 nan 0.000 0.274 102 P C -0.978 176.464 177.300 0.236 0.000 1.246 102 P CA -0.327 62.861 63.100 0.146 0.000 0.795 102 P CB 0.352 32.061 31.700 0.015 0.000 1.006 103 F N -2.594 117.380 119.950 0.041 0.000 2.645 103 F HA 0.721 5.248 4.527 -0.000 0.000 0.310 103 F C -0.440 175.412 175.800 0.086 0.000 1.102 103 F CA -1.305 56.732 58.000 0.062 0.000 0.952 103 F CB 0.824 39.865 39.000 0.068 0.000 1.326 103 F HN 0.391 nan 8.300 nan 0.000 0.456 104 G N 1.580 110.457 108.800 0.128 0.000 2.372 104 G HA2 0.419 4.379 3.960 -0.001 0.000 0.283 104 G HA3 0.419 4.379 3.960 -0.001 0.000 0.283 104 G C 0.089 175.098 174.900 0.181 0.000 1.177 104 G CA -0.461 44.668 45.100 0.049 0.000 0.842 104 G HN 0.890 nan 8.290 nan 0.000 0.503 105 I N 2.773 123.396 120.570 0.088 0.000 2.315 105 I HA 0.006 4.175 4.170 -0.001 0.000 0.248 105 I C 2.542 178.714 176.117 0.092 0.000 1.117 105 I CA 1.824 63.203 61.300 0.132 0.000 1.404 105 I CB -0.448 37.503 38.000 -0.081 0.000 1.071 105 I HN 0.514 nan 8.210 nan 0.000 0.419 106 G N -0.285 108.550 108.800 0.059 0.000 2.442 106 G HA2 -0.335 3.625 3.960 -0.001 0.000 0.219 106 G HA3 -0.335 3.625 3.960 -0.001 0.000 0.219 106 G C 1.608 176.542 174.900 0.057 0.000 1.141 106 G CA 1.000 46.124 45.100 0.040 0.000 0.763 106 G HN 0.566 nan 8.290 nan 0.000 0.554 107 E N -0.357 119.897 120.200 0.091 0.000 2.122 107 E HA -0.010 4.340 4.350 -0.001 0.000 0.190 107 E C 2.357 179.010 176.600 0.088 0.000 0.977 107 E CA 0.326 56.778 56.400 0.087 0.000 0.820 107 E CB -0.168 29.594 29.700 0.104 0.000 0.770 107 E HN 0.297 nan 8.360 nan 0.000 0.462 108 L N 1.402 122.708 121.223 0.139 0.000 2.046 108 L HA -0.205 4.135 4.340 -0.001 0.000 0.208 108 L C 2.178 179.065 176.870 0.028 0.000 1.077 108 L CA 1.858 56.743 54.840 0.075 0.000 0.747 108 L CB -0.363 41.764 42.059 0.112 0.000 0.896 108 L HN 0.149 nan 8.230 nan 0.000 0.432 109 Q N -0.612 119.207 119.800 0.031 0.000 2.124 109 Q HA -0.158 4.182 4.340 -0.001 0.000 0.202 109 Q C 2.255 178.258 176.000 0.005 0.000 0.977 109 Q CA 1.573 57.377 55.803 0.002 0.000 0.850 109 Q CB -0.380 28.353 28.738 -0.009 0.000 0.901 109 Q HN 0.711 nan 8.270 nan 0.000 0.429 110 A N 1.178 124.008 122.820 0.016 0.000 1.930 110 A HA -0.151 4.168 4.320 -0.001 0.000 0.217 110 A C 1.968 179.561 177.584 0.015 0.000 1.175 110 A CA 1.066 53.112 52.037 0.015 0.000 0.627 110 A CB -0.271 18.742 19.000 0.021 0.000 0.815 110 A HN 0.187 nan 8.150 nan 0.000 0.443 111 R N -1.159 119.351 120.500 0.016 0.000 2.115 111 R HA -0.016 4.323 4.340 -0.001 0.000 0.230 111 R C 1.843 178.144 176.300 0.003 0.000 1.111 111 R CA 0.977 57.084 56.100 0.012 0.000 0.976 111 R CB -0.407 29.899 30.300 0.009 0.000 0.870 111 R HN 0.388 nan 8.270 nan 0.000 0.445 112 L N 0.866 122.084 121.223 -0.008 0.000 2.046 112 L HA -0.149 4.190 4.340 -0.001 0.000 0.208 112 L C 2.313 179.183 176.870 0.000 0.000 1.077 112 L CA 1.713 56.544 54.840 -0.015 0.000 0.747 112 L CB -0.327 41.717 42.059 -0.026 0.000 0.896 112 L HN 0.038 nan 8.230 nan 0.000 0.432 113 R N -1.362 119.141 120.500 0.004 0.000 2.091 113 R HA -0.141 4.198 4.340 -0.001 0.000 0.238 113 R C 2.135 178.449 176.300 0.023 0.000 1.136 113 R CA 1.467 57.574 56.100 0.011 0.000 0.959 113 R CB -0.622 29.683 30.300 0.008 0.000 0.856 113 R HN 0.230 nan 8.270 nan 0.000 0.437 114 V N 1.027 120.956 119.914 0.026 0.000 2.287 114 V HA -0.281 3.839 4.120 -0.001 0.000 0.248 114 V C 2.451 178.585 176.094 0.067 0.000 1.053 114 V CA 2.089 64.410 62.300 0.036 0.000 1.027 114 V CB -0.750 31.093 31.823 0.033 0.000 0.646 114 V HN 0.425 nan 8.190 nan 0.000 0.447 115 A N -0.476 122.389 122.820 0.074 0.000 1.969 115 A HA -0.068 4.251 4.320 -0.001 0.000 0.218 115 A C 2.201 179.890 177.584 0.174 0.000 1.169 115 A CA 1.455 53.577 52.037 0.141 0.000 0.635 115 A CB -0.422 18.600 19.000 0.035 0.000 0.810 115 A HN 0.513 nan 8.150 nan 0.000 0.445 116 L N -0.227 121.045 121.223 0.081 0.000 2.027 116 L HA -0.212 4.127 4.340 -0.001 0.000 0.206 116 L C 2.860 179.779 176.870 0.082 0.000 1.074 116 L CA 1.846 56.730 54.840 0.073 0.000 0.745 116 L CB -0.624 41.455 42.059 0.034 0.000 0.898 116 L HN 0.569 nan 8.230 nan 0.000 0.433 117 R N -0.292 120.242 120.500 0.056 0.000 2.120 117 R HA -0.119 4.221 4.340 -0.001 0.000 0.234 117 R C 2.225 178.537 176.300 0.019 0.000 1.123 117 R CA 0.920 57.039 56.100 0.033 0.000 0.975 117 R CB -0.384 29.927 30.300 0.018 0.000 0.866 117 R HN 0.177 nan 8.270 nan 0.000 0.446 118 R N 0.313 120.826 120.500 0.022 0.000 2.153 118 R HA -0.019 4.320 4.340 -0.001 0.000 0.218 118 R C 1.127 177.281 176.300 -0.243 0.000 1.072 118 R CA 1.220 57.265 56.100 -0.091 0.000 0.990 118 R CB -0.295 29.940 30.300 -0.109 0.000 0.889 118 R HN 0.512 nan 8.270 nan 0.000 0.452 119 H N -0.881 118.188 119.070 -0.002 0.000 2.553 119 H HA 0.083 4.639 4.556 0.000 0.000 0.265 119 H C 1.816 177.145 175.328 0.001 0.000 0.964 119 H CA 0.889 56.936 56.048 -0.002 0.000 1.156 119 H CB 0.458 30.218 29.762 -0.003 0.000 1.411 119 H HN 0.156 nan 8.280 nan 0.000 0.558 120 S N -0.725 115.019 115.700 0.073 0.000 2.458 120 S HA -0.038 4.431 4.470 -0.001 0.000 0.223 120 S C 1.229 175.841 174.600 0.019 0.000 1.019 120 S CA -0.195 58.033 58.200 0.048 0.000 0.937 120 S CB 0.192 63.415 63.200 0.039 0.000 0.788 120 S HN 0.325 nan 8.310 nan 0.000 0.511 121 Q N 0.000 119.797 119.800 -0.006 0.000 2.315 121 Q HA 0.000 4.339 4.340 -0.001 0.000 0.214 121 Q CA 0.000 55.791 55.803 -0.021 0.000 1.022 121 Q CB 0.000 28.709 28.738 -0.048 0.000 1.108 121 Q HN 0.000 nan 8.270 nan 0.000 0.481