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 2jca_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSIIGVGIDV AEVERFGAAL ERTPALAGRL FLESELLLPG GERRGVASLA DATA SEQUENCE ARFAAKEALA KALGAPAGLL WTDAEVWVEA GGRPRLRVTG TVAARAAELG DATA SEQUENCE VASWHVSLSH DAGIASAVVI AEG 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 0.000 176.293 176.300 -0.012 0.000 1.140 1 M CA 0.000 55.292 55.300 -0.014 0.000 0.988 1 M CB 0.000 32.595 32.600 -0.008 0.000 1.302 2 S N 1.233 116.924 115.700 -0.015 0.000 2.632 2 S HA 0.837 5.307 4.470 0.001 0.000 0.289 2 S C -0.647 173.948 174.600 -0.010 0.000 1.115 2 S CA -0.957 57.236 58.200 -0.012 0.000 0.889 2 S CB 1.991 65.184 63.200 -0.012 0.000 1.116 2 S HN 0.638 nan 8.310 nan 0.000 0.486 3 I N 1.621 122.189 120.570 -0.003 0.000 2.471 3 I HA 0.209 4.379 4.170 0.001 0.000 0.286 3 I C 0.561 176.678 176.117 0.001 0.000 1.079 3 I CA -0.199 61.104 61.300 0.006 0.000 1.398 3 I CB 0.469 38.476 38.000 0.011 0.000 1.403 3 I HN 0.670 nan 8.210 nan 0.000 0.530 4 I N 4.503 125.072 120.570 -0.002 0.000 3.081 4 I HA 0.245 4.415 4.170 0.001 0.000 0.274 4 I C 1.076 177.202 176.117 0.015 0.000 1.178 4 I CA 0.242 61.539 61.300 -0.005 0.000 1.460 4 I CB 0.269 38.251 38.000 -0.030 0.000 1.137 4 I HN 0.692 nan 8.210 nan 0.000 0.443 5 G N 0.285 109.105 108.800 0.033 0.000 2.632 5 G HA2 0.536 4.497 3.960 0.001 0.000 0.292 5 G HA3 0.536 4.497 3.960 0.001 0.000 0.292 5 G C -1.682 173.258 174.900 0.065 0.000 1.465 5 G CA -0.273 44.856 45.100 0.048 0.000 0.824 5 G HN -0.061 nan 8.290 nan 0.000 0.509 6 V N -1.649 118.299 119.914 0.056 0.000 3.007 6 V HA 1.055 5.176 4.120 0.001 0.000 0.311 6 V C 0.013 176.136 176.094 0.048 0.000 1.120 6 V CA -0.185 62.150 62.300 0.058 0.000 0.980 6 V CB 1.731 33.579 31.823 0.041 0.000 1.033 6 V HN 1.907 nan 8.190 nan 0.000 0.429 7 G N 2.312 111.139 108.800 0.045 0.000 2.667 7 G HA2 0.765 4.725 3.960 0.001 0.000 0.298 7 G HA3 0.765 4.725 3.960 0.001 0.000 0.298 7 G C -1.827 173.081 174.900 0.013 0.000 1.377 7 G CA -0.675 44.440 45.100 0.026 0.000 0.964 7 G HN 1.233 nan 8.290 nan 0.000 0.493 8 I N 0.464 121.035 120.570 0.001 0.000 2.769 8 I HA 0.699 4.869 4.170 0.001 0.000 0.298 8 I C -1.990 174.113 176.117 -0.022 0.000 1.128 8 I CA -0.891 60.403 61.300 -0.009 0.000 1.031 8 I CB 2.741 40.739 38.000 -0.002 0.000 1.235 8 I HN 0.514 nan 8.210 nan 0.000 0.423 9 D N 4.748 125.126 120.400 -0.037 0.000 2.947 9 D HA 0.571 5.212 4.640 0.001 0.000 0.224 9 D C -1.803 174.473 176.300 -0.040 0.000 1.230 9 D CA -0.137 53.835 54.000 -0.047 0.000 0.871 9 D CB 2.434 43.177 40.800 -0.093 0.000 1.671 9 D HN 0.197 nan 8.370 nan 0.000 0.507 10 V N 2.101 122.001 119.914 -0.022 0.000 2.483 10 V HA 0.883 5.003 4.120 0.001 0.000 0.297 10 V C -0.191 175.900 176.094 -0.004 0.000 1.027 10 V CA -0.724 61.568 62.300 -0.014 0.000 0.855 10 V CB 1.284 33.105 31.823 -0.003 0.000 0.995 10 V HN 0.755 nan 8.190 nan 0.000 0.424 11 A N 3.460 126.275 122.820 -0.008 0.000 2.355 11 A HA 0.761 5.081 4.320 0.001 0.000 0.324 11 A C -0.289 177.313 177.584 0.031 0.000 1.117 11 A CA -0.696 51.350 52.037 0.015 0.000 0.785 11 A CB 0.958 19.953 19.000 -0.009 0.000 1.254 11 A HN 0.804 nan 8.150 nan 0.000 0.453 12 E N 1.454 121.687 120.200 0.055 0.000 2.257 12 E HA 0.173 4.524 4.350 0.001 0.000 0.278 12 E C 0.710 177.366 176.600 0.092 0.000 1.049 12 E CA -0.340 56.097 56.400 0.062 0.000 0.876 12 E CB 1.228 30.963 29.700 0.059 0.000 1.035 12 E HN 0.442 nan 8.360 nan 0.000 0.419 13 V N 4.199 124.162 119.914 0.081 0.000 2.332 13 V HA -0.289 3.832 4.120 0.001 0.000 0.248 13 V C 1.937 178.112 176.094 0.136 0.000 1.055 13 V CA 1.830 64.197 62.300 0.112 0.000 1.038 13 V CB -0.424 31.447 31.823 0.080 0.000 0.651 13 V HN 0.691 nan 8.190 nan 0.000 0.450 14 E N -0.234 120.019 120.200 0.088 0.000 2.077 14 E HA -0.262 4.089 4.350 0.001 0.000 0.193 14 E C 2.421 179.059 176.600 0.064 0.000 0.989 14 E CA 1.222 57.660 56.400 0.064 0.000 0.800 14 E CB -0.202 29.523 29.700 0.041 0.000 0.746 14 E HN 0.467 nan 8.360 nan 0.000 0.452 15 R N 0.071 120.619 120.500 0.080 0.000 2.081 15 R HA -0.159 4.182 4.340 0.001 0.000 0.235 15 R C 2.215 178.566 176.300 0.086 0.000 1.131 15 R CA 1.272 57.415 56.100 0.072 0.000 0.960 15 R CB -0.264 30.087 30.300 0.084 0.000 0.856 15 R HN 0.128 nan 8.270 nan 0.000 0.436 16 F N 0.415 120.362 119.950 -0.004 0.000 2.075 16 F HA -0.038 4.489 4.527 0.001 0.000 0.297 16 F C 2.080 177.860 175.800 -0.034 0.000 1.113 16 F CA 1.874 59.862 58.000 -0.021 0.000 1.218 16 F CB -0.894 38.112 39.000 0.010 0.000 0.984 16 F HN 0.089 nan 8.300 nan 0.000 0.472 17 G N -0.093 108.728 108.800 0.035 0.000 2.513 17 G HA2 -0.349 3.611 3.960 0.001 0.000 0.219 17 G HA3 -0.349 3.611 3.960 0.001 0.000 0.219 17 G C 1.825 176.649 174.900 -0.126 0.000 1.160 17 G CA 1.197 46.258 45.100 -0.065 0.000 0.767 17 G HN 0.647 nan 8.290 nan 0.000 0.571 18 A N 1.061 123.833 122.820 -0.080 0.000 1.902 18 A HA 0.268 4.589 4.320 0.001 0.000 0.217 18 A C 2.861 180.371 177.584 -0.123 0.000 1.181 18 A CA 2.364 54.355 52.037 -0.077 0.000 0.623 18 A CB -0.864 18.113 19.000 -0.038 0.000 0.818 18 A HN 0.913 nan 8.150 nan 0.000 0.443 19 A N -0.136 122.581 122.820 -0.172 0.000 1.883 19 A HA -0.099 4.222 4.320 0.001 0.000 0.217 19 A C 2.178 179.601 177.584 -0.269 0.000 1.186 19 A CA 1.608 53.516 52.037 -0.216 0.000 0.624 19 A CB -0.660 18.186 19.000 -0.258 0.000 0.822 19 A HN 0.481 nan 8.150 nan 0.000 0.444 20 L N -0.965 120.031 121.223 -0.380 0.000 2.093 20 L HA -0.192 4.149 4.340 0.001 0.000 0.208 20 L C 2.626 179.385 176.870 -0.186 0.000 1.085 20 L CA 1.415 56.060 54.840 -0.326 0.000 0.755 20 L CB -0.679 41.151 42.059 -0.382 0.000 0.904 20 L HN 0.512 nan 8.230 nan 0.000 0.435 21 E N 0.329 120.437 120.200 -0.154 0.000 2.048 21 E HA -0.283 4.067 4.350 0.001 0.000 0.202 21 E C 2.348 178.896 176.600 -0.085 0.000 1.021 21 E CA 1.699 58.040 56.400 -0.098 0.000 0.825 21 E CB -0.059 29.594 29.700 -0.079 0.000 0.756 21 E HN 0.435 nan 8.360 nan 0.000 0.454 22 R N -0.403 120.043 120.500 -0.090 0.000 2.091 22 R HA -0.063 4.278 4.340 0.001 0.000 0.238 22 R C 0.709 176.966 176.300 -0.071 0.000 1.136 22 R CA 1.297 57.354 56.100 -0.072 0.000 0.959 22 R CB -0.094 30.164 30.300 -0.070 0.000 0.856 22 R HN 0.053 nan 8.270 nan 0.000 0.437 23 T N 1.133 115.632 114.554 -0.092 0.000 3.241 23 T HA 0.224 4.574 4.350 0.001 0.000 0.387 23 T C -2.334 172.313 174.700 -0.088 0.000 1.451 23 T CA -1.308 60.743 62.100 -0.081 0.000 1.363 23 T CB 1.837 70.654 68.868 -0.084 0.000 1.074 23 T HN -0.051 nan 8.240 nan 0.000 0.598 24 P HA 0.014 nan 4.420 nan 0.000 0.222 24 P C 1.525 178.797 177.300 -0.046 0.000 1.147 24 P CA 0.343 63.406 63.100 -0.061 0.000 0.790 24 P CB 0.107 31.780 31.700 -0.045 0.000 0.780 25 A N -0.642 122.153 122.820 -0.040 0.000 2.125 25 A HA -0.143 4.178 4.320 0.001 0.000 0.219 25 A C 1.991 179.552 177.584 -0.037 0.000 1.156 25 A CA 0.980 53.000 52.037 -0.028 0.000 0.671 25 A CB -1.478 17.509 19.000 -0.022 0.000 0.794 25 A HN 0.153 nan 8.150 nan 0.000 0.459 26 L N -0.485 120.694 121.223 -0.072 0.000 2.141 26 L HA -0.026 4.315 4.340 0.001 0.000 0.209 26 L C 2.666 179.467 176.870 -0.114 0.000 1.094 26 L CA 1.752 56.523 54.840 -0.113 0.000 0.763 26 L CB -0.669 41.283 42.059 -0.179 0.000 0.908 26 L HN 0.349 nan 8.230 nan 0.000 0.437 27 A N -0.578 122.213 122.820 -0.049 0.000 1.908 27 A HA -0.141 4.180 4.320 0.001 0.000 0.218 27 A C 2.240 179.906 177.584 0.136 0.000 1.181 27 A CA 1.628 53.724 52.037 0.098 0.000 0.627 27 A CB -1.472 17.599 19.000 0.118 0.000 0.818 27 A HN 0.495 nan 8.150 nan 0.000 0.445 28 G N -1.756 107.086 108.800 0.070 0.000 2.744 28 G HA2 -0.017 3.944 3.960 0.001 0.000 0.211 28 G HA3 -0.017 3.944 3.960 0.001 0.000 0.211 28 G C 1.463 176.396 174.900 0.056 0.000 1.143 28 G CA 0.261 45.408 45.100 0.080 0.000 0.788 28 G HN 0.352 nan 8.290 nan 0.000 0.534 29 R N -0.150 120.356 120.500 0.011 0.000 2.189 29 R HA 0.283 4.624 4.340 0.001 0.000 0.203 29 R C 2.235 178.554 176.300 0.033 0.000 1.012 29 R CA 0.186 56.309 56.100 0.037 0.000 1.015 29 R CB -0.528 29.789 30.300 0.029 0.000 0.938 29 R HN 0.386 nan 8.270 nan 0.000 0.472 30 L N -0.827 120.278 121.223 -0.196 0.000 2.354 30 L HA 0.217 4.558 4.340 0.001 0.000 0.212 30 L C -0.137 176.445 176.870 -0.479 0.000 1.091 30 L CA 0.530 55.050 54.840 -0.533 0.000 0.828 30 L CB 0.093 41.409 42.059 -1.238 0.000 0.973 30 L HN -0.092 nan 8.230 nan 0.000 0.461 31 F N -0.507 119.498 119.950 0.092 0.000 2.565 31 F HA 0.467 4.995 4.527 0.001 0.000 0.313 31 F C 0.048 175.895 175.800 0.079 0.000 1.091 31 F CA -0.965 57.092 58.000 0.096 0.000 0.915 31 F CB 1.321 40.360 39.000 0.065 0.000 1.208 31 F HN -0.289 nan 8.300 nan 0.000 0.453 32 L N 1.970 123.366 121.223 0.288 0.000 2.466 32 L HA 0.215 4.555 4.340 0.001 0.000 0.257 32 L C 1.850 178.810 176.870 0.149 0.000 1.189 32 L CA -0.080 54.866 54.840 0.177 0.000 0.813 32 L CB 0.547 42.688 42.059 0.137 0.000 1.118 32 L HN 0.775 nan 8.230 nan 0.000 0.471 33 E N 0.478 120.735 120.200 0.094 0.000 2.118 33 E HA -0.241 4.109 4.350 0.001 0.000 0.195 33 E C 1.903 178.531 176.600 0.048 0.000 0.992 33 E CA 1.678 58.115 56.400 0.062 0.000 0.804 33 E CB 0.166 29.891 29.700 0.042 0.000 0.741 33 E HN 0.798 nan 8.360 nan 0.000 0.458 34 S N 0.246 115.980 115.700 0.057 0.000 2.399 34 S HA -0.172 4.299 4.470 0.001 0.000 0.231 34 S C 1.686 176.315 174.600 0.049 0.000 1.022 34 S CA 1.307 59.537 58.200 0.050 0.000 0.983 34 S CB -0.259 62.976 63.200 0.059 0.000 0.803 34 S HN 0.357 nan 8.310 nan 0.000 0.480 35 E N 1.185 121.425 120.200 0.067 0.000 2.170 35 E HA 0.136 4.486 4.350 0.001 0.000 0.191 35 E C 1.976 178.505 176.600 -0.119 0.000 0.981 35 E CA 0.694 57.105 56.400 0.019 0.000 0.830 35 E CB -0.304 29.481 29.700 0.142 0.000 0.775 35 E HN 0.485 nan 8.360 nan 0.000 0.470 36 L N 0.760 121.935 121.223 -0.081 0.000 2.201 36 L HA -0.025 4.316 4.340 0.001 0.000 0.212 36 L C 0.936 177.748 176.870 -0.097 0.000 1.105 36 L CA 0.589 55.347 54.840 -0.136 0.000 0.775 36 L CB -0.083 41.952 42.059 -0.039 0.000 0.913 36 L HN 0.042 nan 8.230 nan 0.000 0.440 37 L N -0.047 121.147 121.223 -0.049 0.000 2.325 37 L HA 0.392 4.732 4.340 0.001 0.000 0.278 37 L C -0.260 176.595 176.870 -0.025 0.000 1.023 37 L CA -0.722 54.099 54.840 -0.032 0.000 0.811 37 L CB 1.871 43.923 42.059 -0.012 0.000 1.249 37 L HN -0.057 nan 8.230 nan 0.000 0.431 38 L N 2.675 123.885 121.223 -0.023 0.000 2.456 38 L HA 0.222 4.562 4.340 0.001 0.000 0.257 38 L C -1.260 175.611 176.870 0.002 0.000 1.162 38 L CA -1.425 53.409 54.840 -0.011 0.000 0.808 38 L CB 0.400 42.452 42.059 -0.012 0.000 1.136 38 L HN 0.401 nan 8.230 nan 0.000 0.466 39 P HA -0.193 nan 4.420 nan 0.000 0.217 39 P C 1.269 178.575 177.300 0.009 0.000 1.158 39 P CA 1.503 64.612 63.100 0.014 0.000 0.887 39 P CB 0.069 31.780 31.700 0.019 0.000 0.792 40 G N -2.245 106.558 108.800 0.006 0.000 2.625 40 G HA2 0.114 4.074 3.960 0.001 0.000 0.214 40 G HA3 0.114 4.074 3.960 0.001 0.000 0.214 40 G C 1.182 176.082 174.900 0.001 0.000 1.132 40 G CA 0.760 45.862 45.100 0.003 0.000 0.782 40 G HN 0.503 nan 8.290 nan 0.000 0.538 41 G N -0.279 108.520 108.800 -0.001 0.000 2.195 41 G HA2 -0.236 3.725 3.960 0.001 0.000 0.224 41 G HA3 -0.236 3.725 3.960 0.001 0.000 0.224 41 G C 0.322 175.218 174.900 -0.007 0.000 0.990 41 G CA 0.248 45.347 45.100 -0.003 0.000 0.639 41 G HN 0.774 nan 8.290 nan 0.000 0.514 42 E N 1.196 121.390 120.200 -0.010 0.000 2.313 42 E HA 0.448 4.799 4.350 0.001 0.000 0.272 42 E C 0.323 176.909 176.600 -0.024 0.000 1.038 42 E CA -0.888 55.504 56.400 -0.014 0.000 0.863 42 E CB 1.259 30.952 29.700 -0.012 0.000 1.060 42 E HN 0.447 nan 8.360 nan 0.000 0.402 43 R N 2.030 122.513 120.500 -0.029 0.000 2.522 43 R HA 0.014 4.355 4.340 0.001 0.000 0.284 43 R C 0.427 176.693 176.300 -0.057 0.000 1.032 43 R CA -0.147 55.926 56.100 -0.045 0.000 1.049 43 R CB 0.490 30.764 30.300 -0.043 0.000 0.956 43 R HN 0.502 nan 8.270 nan 0.000 0.422 44 R N 2.186 122.634 120.500 -0.086 0.000 2.698 44 R HA -0.002 4.338 4.340 0.001 0.000 0.266 44 R C 0.056 176.298 176.300 -0.098 0.000 1.026 44 R CA 0.743 56.780 56.100 -0.104 0.000 1.102 44 R CB 0.456 30.657 30.300 -0.164 0.000 0.978 44 R HN 0.849 nan 8.270 nan 0.000 0.436 45 G N 0.937 109.687 108.800 -0.084 0.000 2.569 45 G HA2 0.041 4.001 3.960 0.001 0.000 0.249 45 G HA3 0.041 4.001 3.960 0.001 0.000 0.249 45 G C 0.859 175.711 174.900 -0.080 0.000 1.216 45 G CA -0.581 44.480 45.100 -0.064 0.000 0.845 45 G HN 0.561 nan 8.290 nan 0.000 0.568 46 V N 1.750 121.648 119.914 -0.026 0.000 2.324 46 V HA -0.226 3.895 4.120 0.001 0.000 0.250 46 V C 2.932 179.035 176.094 0.016 0.000 1.060 46 V CA 3.254 65.579 62.300 0.041 0.000 1.042 46 V CB -0.770 31.096 31.823 0.073 0.000 0.650 46 V HN 0.875 nan 8.190 nan 0.000 0.450 47 A N -1.284 121.501 122.820 -0.058 0.000 1.898 47 A HA -0.184 4.137 4.320 0.001 0.000 0.216 47 A C 2.550 179.871 177.584 -0.438 0.000 1.181 47 A CA 2.194 54.158 52.037 -0.122 0.000 0.620 47 A CB -0.988 18.025 19.000 0.023 0.000 0.819 47 A HN 0.588 nan 8.150 nan 0.000 0.442 48 S N -0.924 114.399 115.700 -0.628 0.000 2.368 48 S HA -0.105 4.366 4.470 0.001 0.000 0.224 48 S C 1.886 176.258 174.600 -0.380 0.000 1.029 48 S CA 1.391 59.153 58.200 -0.730 0.000 0.988 48 S CB -0.373 62.548 63.200 -0.464 0.000 0.838 48 S HN 0.305 nan 8.310 nan 0.000 0.462 49 L N 1.763 122.809 121.223 -0.295 0.000 2.093 49 L HA 0.156 4.497 4.340 0.001 0.000 0.208 49 L C 2.668 179.410 176.870 -0.213 0.000 1.085 49 L CA 1.815 56.460 54.840 -0.325 0.000 0.755 49 L CB -1.538 40.378 42.059 -0.239 0.000 0.904 49 L HN 0.384 nan 8.230 nan 0.000 0.435 50 A N -1.024 121.615 122.820 -0.301 0.000 1.972 50 A HA -0.100 4.220 4.320 0.001 0.000 0.219 50 A C 2.449 179.831 177.584 -0.337 0.000 1.169 50 A CA 1.543 53.179 52.037 -0.668 0.000 0.635 50 A CB -0.755 17.972 19.000 -0.455 0.000 0.810 50 A HN 0.425 nan 8.150 nan 0.000 0.446 51 A N -0.173 122.524 122.820 -0.204 0.000 1.933 51 A HA -0.139 4.181 4.320 0.001 0.000 0.218 51 A C 2.221 179.768 177.584 -0.062 0.000 1.175 51 A CA 1.590 53.565 52.037 -0.103 0.000 0.628 51 A CB -0.376 18.601 19.000 -0.039 0.000 0.814 51 A HN 0.531 nan 8.150 nan 0.000 0.444 52 R N -2.165 118.323 120.500 -0.021 0.000 2.090 52 R HA 0.004 4.345 4.340 0.001 0.000 0.228 52 R C 1.875 178.302 176.300 0.211 0.000 1.110 52 R CA 1.315 57.480 56.100 0.109 0.000 0.973 52 R CB -0.383 30.007 30.300 0.150 0.000 0.869 52 R HN 0.547 nan 8.270 nan 0.000 0.440 53 F N 1.211 121.198 119.950 0.061 0.000 2.186 53 F HA -0.025 4.502 4.527 0.001 0.000 0.299 53 F C 2.152 177.828 175.800 -0.207 0.000 1.090 53 F CA 0.973 58.881 58.000 -0.153 0.000 1.307 53 F CB -0.472 38.321 39.000 -0.346 0.000 1.019 53 F HN -0.009 nan 8.300 nan 0.000 0.489 54 A N 0.388 123.057 122.820 -0.253 0.000 1.917 54 A HA -0.155 4.166 4.320 0.001 0.000 0.219 54 A C 2.451 179.901 177.584 -0.223 0.000 1.182 54 A CA 2.077 53.962 52.037 -0.253 0.000 0.633 54 A CB -1.566 17.347 19.000 -0.145 0.000 0.819 54 A HN 0.464 nan 8.150 nan 0.000 0.448 55 A N -0.314 122.415 122.820 -0.151 0.000 1.902 55 A HA -0.166 4.155 4.320 0.001 0.000 0.217 55 A C 2.115 179.618 177.584 -0.136 0.000 1.181 55 A CA 1.800 53.770 52.037 -0.111 0.000 0.623 55 A CB -0.422 18.538 19.000 -0.067 0.000 0.818 55 A HN 0.569 nan 8.150 nan 0.000 0.443 56 K N -0.426 119.870 120.400 -0.173 0.000 2.057 56 K HA -0.116 4.204 4.320 0.001 0.000 0.207 56 K C 1.932 178.471 176.600 -0.100 0.000 1.049 56 K CA 1.285 57.508 56.287 -0.107 0.000 0.931 56 K CB -0.146 32.340 32.500 -0.022 0.000 0.714 56 K HN 0.452 nan 8.250 nan 0.000 0.440 57 E N 0.707 120.675 120.200 -0.386 0.000 2.077 57 E HA -0.165 4.185 4.350 0.001 0.000 0.193 57 E C 2.092 178.632 176.600 -0.101 0.000 0.989 57 E CA 1.148 57.397 56.400 -0.252 0.000 0.800 57 E CB -0.115 29.336 29.700 -0.415 0.000 0.746 57 E HN 0.306 nan 8.360 nan 0.000 0.452 58 A N 1.373 124.126 122.820 -0.112 0.000 1.898 58 A HA -0.152 4.169 4.320 0.001 0.000 0.216 58 A C 2.244 179.814 177.584 -0.024 0.000 1.181 58 A CA 1.139 53.145 52.037 -0.052 0.000 0.620 58 A CB -0.575 18.395 19.000 -0.049 0.000 0.819 58 A HN 0.230 nan 8.150 nan 0.000 0.442 59 L N -0.046 121.146 121.223 -0.051 0.000 2.017 59 L HA -0.087 4.254 4.340 0.001 0.000 0.208 59 L C 2.660 179.523 176.870 -0.011 0.000 1.073 59 L CA 2.320 57.126 54.840 -0.056 0.000 0.745 59 L CB -0.878 41.081 42.059 -0.168 0.000 0.894 59 L HN 0.343 nan 8.230 nan 0.000 0.432 60 A N -0.498 122.318 122.820 -0.006 0.000 1.917 60 A HA -0.291 4.029 4.320 0.001 0.000 0.219 60 A C 2.341 179.934 177.584 0.016 0.000 1.182 60 A CA 2.322 54.358 52.037 -0.002 0.000 0.633 60 A CB -0.602 18.412 19.000 0.023 0.000 0.819 60 A HN 0.568 nan 8.150 nan 0.000 0.448 61 K N -0.533 119.880 120.400 0.021 0.000 2.097 61 K HA 0.029 4.350 4.320 0.001 0.000 0.205 61 K C 2.245 178.869 176.600 0.041 0.000 1.050 61 K CA 1.020 57.323 56.287 0.027 0.000 0.938 61 K CB -0.291 32.220 32.500 0.019 0.000 0.718 61 K HN 0.440 nan 8.250 nan 0.000 0.442 62 A N 1.013 123.869 122.820 0.060 0.000 2.015 62 A HA -0.067 4.254 4.320 0.001 0.000 0.219 62 A C 1.834 179.483 177.584 0.110 0.000 1.163 62 A CA 1.103 53.197 52.037 0.095 0.000 0.646 62 A CB -0.376 18.710 19.000 0.144 0.000 0.806 62 A HN 0.175 nan 8.150 nan 0.000 0.448 63 L N -0.885 120.401 121.223 0.105 0.000 2.592 63 L HA 0.205 4.546 4.340 0.001 0.000 0.227 63 L C 1.437 178.337 176.870 0.050 0.000 1.127 63 L CA 0.342 55.241 54.840 0.099 0.000 0.884 63 L CB -0.314 41.808 42.059 0.104 0.000 1.065 63 L HN 0.525 nan 8.230 nan 0.000 0.457 64 G N 1.268 110.090 108.800 0.037 0.000 2.323 64 G HA2 -0.258 3.702 3.960 0.001 0.000 0.292 64 G HA3 -0.258 3.702 3.960 0.001 0.000 0.292 64 G C 0.234 175.139 174.900 0.008 0.000 1.040 64 G CA 0.283 45.395 45.100 0.021 0.000 0.942 64 G HN 0.489 nan 8.290 nan 0.000 0.506 65 A N 0.585 123.404 122.820 -0.001 0.000 2.444 65 A HA 0.777 5.097 4.320 0.001 0.000 0.332 65 A C -0.169 177.404 177.584 -0.018 0.000 1.430 65 A CA -0.779 51.242 52.037 -0.026 0.000 0.975 65 A CB 0.960 19.921 19.000 -0.065 0.000 1.147 65 A HN 0.198 nan 8.150 nan 0.000 0.524 66 P HA -0.058 nan 4.420 nan 0.000 0.220 66 P C 1.006 178.316 177.300 0.018 0.000 1.152 66 P CA 1.472 64.578 63.100 0.010 0.000 0.812 66 P CB 0.311 32.016 31.700 0.009 0.000 0.792 67 A N -0.541 122.277 122.820 -0.005 0.000 2.302 67 A HA 0.528 4.848 4.320 0.001 0.000 0.219 67 A C 1.119 178.698 177.584 -0.008 0.000 1.243 67 A CA 0.480 52.520 52.037 0.004 0.000 0.856 67 A CB -1.164 17.826 19.000 -0.016 0.000 0.893 67 A HN 0.394 nan 8.150 nan 0.000 0.491 68 G N -1.156 107.626 108.800 -0.030 0.000 2.681 68 G HA2 -0.136 3.824 3.960 0.001 0.000 0.220 68 G HA3 -0.136 3.824 3.960 0.001 0.000 0.220 68 G C -0.456 174.098 174.900 -0.576 0.000 1.353 68 G CA -0.183 44.804 45.100 -0.189 0.000 0.872 68 G HN 0.672 nan 8.290 nan 0.000 0.557 69 L N -0.660 119.743 121.223 -1.367 0.000 2.303 69 L HA 0.630 4.970 4.340 0.001 0.000 0.266 69 L C 0.713 176.918 176.870 -1.109 0.000 1.011 69 L CA -1.028 53.209 54.840 -1.005 0.000 0.818 69 L CB 1.953 43.531 42.059 -0.800 0.000 1.326 69 L HN 0.645 nan 8.230 nan 0.000 0.435 70 L N 1.074 121.967 121.223 -0.550 0.000 2.536 70 L HA 0.022 4.362 4.340 0.001 0.000 0.282 70 L C 0.251 176.971 176.870 -0.249 0.000 1.147 70 L CA 0.116 54.735 54.840 -0.368 0.000 0.936 70 L CB 0.069 42.024 42.059 -0.173 0.000 1.279 70 L HN 0.608 nan 8.230 nan 0.000 0.461 71 W N 1.262 122.567 121.300 0.007 0.000 2.325 71 W HA -0.253 4.407 4.660 0.001 0.000 0.299 71 W C 2.473 178.993 176.519 0.002 0.000 1.215 71 W CA 1.191 58.540 57.345 0.007 0.000 1.244 71 W CB -0.494 28.977 29.460 0.017 0.000 1.140 71 W HN 0.621 nan 8.180 nan 0.000 0.523 72 T N -3.233 111.441 114.554 0.200 0.000 3.160 72 T HA -0.039 4.312 4.350 0.001 0.000 0.257 72 T C 0.758 175.509 174.700 0.086 0.000 1.147 72 T CA 0.815 62.998 62.100 0.140 0.000 1.064 72 T CB -0.258 68.677 68.868 0.112 0.000 0.949 72 T HN -0.055 nan 8.240 nan 0.000 0.526 73 D N 1.753 122.183 120.400 0.051 0.000 2.328 73 D HA 0.421 5.062 4.640 0.001 0.000 0.226 73 D C 0.366 176.678 176.300 0.020 0.000 1.066 73 D CA 0.056 54.069 54.000 0.022 0.000 0.861 73 D CB 0.316 41.108 40.800 -0.013 0.000 0.912 73 D HN 0.632 nan 8.370 nan 0.000 0.521 74 A N 0.477 123.326 122.820 0.047 0.000 2.393 74 A HA 0.579 4.899 4.320 0.001 0.000 0.306 74 A C -0.736 176.899 177.584 0.084 0.000 1.050 74 A CA -0.645 51.406 52.037 0.023 0.000 0.724 74 A CB 1.872 20.864 19.000 -0.012 0.000 1.248 74 A HN -0.018 nan 8.150 nan 0.000 0.424 75 E N 2.335 122.587 120.200 0.087 0.000 2.244 75 E HA 0.505 4.855 4.350 0.001 0.000 0.260 75 E C -1.597 175.118 176.600 0.193 0.000 0.884 75 E CA -0.486 56.006 56.400 0.153 0.000 0.777 75 E CB 1.721 31.510 29.700 0.148 0.000 1.197 75 E HN 0.427 nan 8.360 nan 0.000 0.416 76 V N 6.509 126.522 119.914 0.166 0.000 2.488 76 V HA 0.357 4.477 4.120 0.001 0.000 0.277 76 V C -0.024 176.195 176.094 0.208 0.000 1.046 76 V CA -0.111 62.255 62.300 0.111 0.000 0.986 76 V CB 0.089 31.951 31.823 0.064 0.000 0.989 76 V HN 0.564 nan 8.190 nan 0.000 0.475 77 W N 3.935 125.237 121.300 0.004 0.000 3.032 77 W HA 0.845 5.505 4.660 0.001 0.000 0.341 77 W C -1.907 174.619 176.519 0.011 0.000 1.202 77 W CA -1.239 56.111 57.345 0.010 0.000 1.132 77 W CB 1.231 30.698 29.460 0.012 0.000 1.465 77 W HN 0.241 nan 8.180 nan 0.000 0.576 78 V N 1.913 121.925 119.914 0.163 0.000 2.487 78 V HA 0.178 4.298 4.120 0.001 0.000 0.298 78 V C 0.195 176.344 176.094 0.092 0.000 1.028 78 V CA -0.813 61.462 62.300 -0.041 0.000 0.860 78 V CB 1.467 33.297 31.823 0.012 0.000 0.991 78 V HN 0.528 nan 8.190 nan 0.000 0.427 79 E N 2.244 122.367 120.200 -0.129 0.000 2.418 79 E HA 0.177 4.528 4.350 0.001 0.000 0.261 79 E C 1.314 177.977 176.600 0.105 0.000 1.070 79 E CA 0.373 56.817 56.400 0.072 0.000 0.931 79 E CB 0.913 30.586 29.700 -0.045 0.000 0.954 79 E HN 0.816 nan 8.360 nan 0.000 0.439 80 A N 2.872 125.775 122.820 0.138 0.000 1.927 80 A HA -0.218 4.103 4.320 0.001 0.000 0.220 80 A C 2.077 179.694 177.584 0.055 0.000 1.185 80 A CA 2.175 54.267 52.037 0.092 0.000 0.639 80 A CB -1.047 18.003 19.000 0.083 0.000 0.820 80 A HN 0.783 nan 8.150 nan 0.000 0.451 81 G N -2.535 106.291 108.800 0.043 0.000 2.534 81 G HA2 0.299 4.260 3.960 0.001 0.000 0.217 81 G HA3 0.299 4.260 3.960 0.001 0.000 0.217 81 G C 1.145 176.051 174.900 0.010 0.000 1.128 81 G CA 1.017 46.132 45.100 0.024 0.000 0.784 81 G HN 1.740 nan 8.290 nan 0.000 0.542 82 G N -1.087 107.715 108.800 0.002 0.000 2.367 82 G HA2 -0.178 3.782 3.960 0.001 0.000 0.181 82 G HA3 -0.178 3.782 3.960 0.001 0.000 0.181 82 G C 0.396 175.273 174.900 -0.038 0.000 1.000 82 G CA 0.017 45.111 45.100 -0.010 0.000 0.693 82 G HN 0.556 nan 8.290 nan 0.000 0.480 83 R N 2.160 122.623 120.500 -0.062 0.000 2.267 83 R HA 0.446 4.787 4.340 0.001 0.000 0.319 83 R C -2.198 173.986 176.300 -0.192 0.000 1.067 83 R CA -1.405 54.636 56.100 -0.099 0.000 0.936 83 R CB 0.851 31.101 30.300 -0.084 0.000 1.006 83 R HN 0.133 nan 8.270 nan 0.000 0.452 84 P HA 0.176 nan 4.420 nan 0.000 0.274 84 P C -1.010 176.068 177.300 -0.371 0.000 1.237 84 P CA -0.177 62.771 63.100 -0.253 0.000 0.793 84 P CB 0.986 32.602 31.700 -0.141 0.000 0.977 85 R N 0.953 121.108 120.500 -0.574 0.000 2.739 85 R HA 0.592 4.932 4.340 0.001 0.000 0.271 85 R C -0.822 175.203 176.300 -0.458 0.000 1.010 85 R CA -0.993 54.724 56.100 -0.638 0.000 0.897 85 R CB 1.343 30.873 30.300 -1.283 0.000 1.236 85 R HN 0.461 nan 8.270 nan 0.000 0.466 86 L N 1.677 122.749 121.223 -0.253 0.000 2.325 86 L HA 0.540 4.880 4.340 0.001 0.000 0.281 86 L C 0.151 177.015 176.870 -0.010 0.000 1.004 86 L CA -0.668 54.060 54.840 -0.188 0.000 0.823 86 L CB 1.937 43.716 42.059 -0.467 0.000 1.236 86 L HN 0.323 nan 8.230 nan 0.000 0.415 87 R N 3.434 124.056 120.500 0.204 0.000 2.312 87 R HA 0.674 5.015 4.340 0.001 0.000 0.311 87 R C -1.092 175.238 176.300 0.051 0.000 1.004 87 R CA -0.520 55.707 56.100 0.211 0.000 0.902 87 R CB 1.496 31.936 30.300 0.233 0.000 1.073 87 R HN 0.460 nan 8.270 nan 0.000 0.457 88 V N 0.975 120.923 119.914 0.057 0.000 2.680 88 V HA 0.761 4.881 4.120 0.001 0.000 0.309 88 V C -0.356 175.782 176.094 0.073 0.000 1.052 88 V CA -0.457 61.860 62.300 0.029 0.000 0.908 88 V CB 1.572 33.413 31.823 0.030 0.000 1.001 88 V HN 0.994 nan 8.190 nan 0.000 0.431 89 T N 0.398 114.980 114.554 0.046 0.000 2.804 89 T HA 0.902 5.252 4.350 0.001 0.000 0.290 89 T C 0.766 175.485 174.700 0.031 0.000 1.099 89 T CA 0.195 62.321 62.100 0.043 0.000 1.011 89 T CB 1.113 70.000 68.868 0.031 0.000 1.291 89 T HN 2.466 nan 8.240 nan 0.000 0.523 90 G N 1.301 110.115 108.800 0.025 0.000 2.622 90 G HA2 -0.382 3.579 3.960 0.001 0.000 0.307 90 G HA3 -0.382 3.579 3.960 0.001 0.000 0.307 90 G C 1.254 176.159 174.900 0.009 0.000 1.226 90 G CA 2.227 47.334 45.100 0.012 0.000 0.997 90 G HN 2.067 nan 8.290 nan 0.000 0.551 91 T N -1.435 113.114 114.554 -0.009 0.000 2.833 91 T HA 0.046 4.396 4.350 0.001 0.000 0.269 91 T C 2.323 177.017 174.700 -0.010 0.000 1.054 91 T CA 2.756 64.844 62.100 -0.019 0.000 1.135 91 T CB -0.307 68.531 68.868 -0.050 0.000 0.869 91 T HN 0.857 nan 8.240 nan 0.000 0.466 92 V N 1.912 121.822 119.914 -0.007 0.000 2.407 92 V HA 0.087 4.208 4.120 0.001 0.000 0.245 92 V C 3.256 179.401 176.094 0.086 0.000 1.041 92 V CA 1.267 63.572 62.300 0.008 0.000 1.040 92 V CB -1.339 30.462 31.823 -0.037 0.000 0.671 92 V HN 0.650 nan 8.190 nan 0.000 0.455 93 A N 0.226 123.100 122.820 0.090 0.000 1.940 93 A HA -0.140 4.181 4.320 0.001 0.000 0.219 93 A C 2.404 180.047 177.584 0.099 0.000 1.176 93 A CA 2.173 54.290 52.037 0.133 0.000 0.631 93 A CB -0.711 18.349 19.000 0.100 0.000 0.814 93 A HN 0.555 nan 8.150 nan 0.000 0.446 94 A N -0.285 122.571 122.820 0.059 0.000 1.873 94 A HA -0.111 4.210 4.320 0.001 0.000 0.215 94 A C 2.177 179.786 177.584 0.042 0.000 1.186 94 A CA 2.032 54.092 52.037 0.038 0.000 0.616 94 A CB -0.453 18.558 19.000 0.019 0.000 0.823 94 A HN 0.453 nan 8.150 nan 0.000 0.442 95 R N 0.296 120.824 120.500 0.047 0.000 2.083 95 R HA -0.081 4.259 4.340 0.001 0.000 0.237 95 R C 2.148 178.497 176.300 0.081 0.000 1.137 95 R CA 2.078 58.209 56.100 0.052 0.000 0.951 95 R CB -0.941 29.386 30.300 0.045 0.000 0.851 95 R HN 0.403 nan 8.270 nan 0.000 0.434 96 A N 0.126 123.035 122.820 0.148 0.000 1.902 96 A HA -0.063 4.257 4.320 0.001 0.000 0.217 96 A C 2.386 179.983 177.584 0.022 0.000 1.181 96 A CA 1.896 54.015 52.037 0.137 0.000 0.623 96 A CB -1.105 18.067 19.000 0.287 0.000 0.818 96 A HN 0.504 nan 8.150 nan 0.000 0.443 97 A N -0.206 122.634 122.820 0.033 0.000 1.877 97 A HA -0.201 4.119 4.320 0.001 0.000 0.216 97 A C 1.894 179.475 177.584 -0.004 0.000 1.186 97 A CA 1.688 53.726 52.037 0.002 0.000 0.620 97 A CB -0.652 18.356 19.000 0.013 0.000 0.822 97 A HN 0.629 nan 8.150 nan 0.000 0.443 98 E N -0.294 119.910 120.200 0.007 0.000 2.114 98 E HA -0.200 4.150 4.350 0.001 0.000 0.199 98 E C 1.678 178.275 176.600 -0.004 0.000 1.008 98 E CA 1.398 57.800 56.400 0.003 0.000 0.810 98 E CB -0.303 29.401 29.700 0.008 0.000 0.739 98 E HN 0.646 nan 8.360 nan 0.000 0.456 99 L N -0.761 120.460 121.223 -0.004 0.000 2.558 99 L HA 0.126 4.466 4.340 0.001 0.000 0.225 99 L C 1.297 178.146 176.870 -0.035 0.000 1.128 99 L CA 0.352 55.184 54.840 -0.012 0.000 0.868 99 L CB -0.060 41.999 42.059 -0.000 0.000 1.006 99 L HN 0.281 nan 8.230 nan 0.000 0.454 100 G N 0.920 109.692 108.800 -0.046 0.000 2.198 100 G HA2 -0.239 3.722 3.960 0.001 0.000 0.257 100 G HA3 -0.239 3.722 3.960 0.001 0.000 0.257 100 G C 0.120 174.952 174.900 -0.112 0.000 1.042 100 G CA 0.010 45.071 45.100 -0.065 0.000 0.791 100 G HN 0.109 nan 8.290 nan 0.000 0.502 101 V N 0.038 119.851 119.914 -0.168 0.000 2.508 101 V HA 0.509 4.630 4.120 0.001 0.000 0.281 101 V C 1.401 177.291 176.094 -0.341 0.000 1.041 101 V CA 0.908 63.020 62.300 -0.313 0.000 1.016 101 V CB 1.203 32.704 31.823 -0.535 0.000 0.984 101 V HN 0.860 nan 8.190 nan 0.000 0.478 102 A N 4.131 126.760 122.820 -0.318 0.000 2.035 102 A HA 0.422 4.743 4.320 0.001 0.000 0.208 102 A C 0.870 178.249 177.584 -0.343 0.000 1.206 102 A CA 0.700 52.582 52.037 -0.257 0.000 0.773 102 A CB 0.266 19.177 19.000 -0.148 0.000 0.878 102 A HN 0.892 nan 8.150 nan 0.000 0.469 103 S N -2.265 113.165 115.700 -0.451 0.000 2.556 103 S HA 0.653 5.123 4.470 0.001 0.000 0.271 103 S C -1.463 172.762 174.600 -0.625 0.000 1.135 103 S CA -0.831 57.077 58.200 -0.487 0.000 0.858 103 S CB 0.586 63.637 63.200 -0.248 0.000 1.114 103 S HN 0.396 nan 8.310 nan 0.000 0.468 104 W N 0.499 121.606 121.300 -0.322 0.000 2.761 104 W HA 0.632 5.292 4.660 0.001 0.000 0.340 104 W C -0.230 175.915 176.519 -0.623 0.000 1.072 104 W CA -0.554 56.611 57.345 -0.299 0.000 1.215 104 W CB 1.200 30.568 29.460 -0.153 0.000 1.420 104 W HN 0.611 nan 8.180 nan 0.000 0.519 105 H N 1.490 120.702 119.070 0.236 0.000 2.589 105 H HA 0.657 5.214 4.556 0.001 0.000 0.351 105 H C -1.060 174.317 175.328 0.082 0.000 1.074 105 H CA -0.794 55.320 56.048 0.111 0.000 1.203 105 H CB 2.332 32.130 29.762 0.060 0.000 1.558 105 H HN 0.331 nan 8.280 nan 0.000 0.522 106 V N 1.891 121.866 119.914 0.102 0.000 2.925 106 V HA 0.581 4.702 4.120 0.001 0.000 0.311 106 V C -0.931 175.167 176.094 0.008 0.000 1.104 106 V CA -0.369 61.950 62.300 0.031 0.000 0.954 106 V CB 2.364 34.162 31.823 -0.043 0.000 1.022 106 V HN 0.795 nan 8.190 nan 0.000 0.427 107 S N 5.279 120.979 115.700 0.000 0.000 2.541 107 S HA 0.896 5.367 4.470 0.001 0.000 0.280 107 S C -1.552 173.038 174.600 -0.016 0.000 1.112 107 S CA -0.602 57.591 58.200 -0.011 0.000 0.925 107 S CB 1.503 64.702 63.200 -0.002 0.000 1.067 107 S HN 1.054 nan 8.310 nan 0.000 0.479 108 L N 1.696 122.910 121.223 -0.014 0.000 2.327 108 L HA 1.004 5.345 4.340 0.001 0.000 0.258 108 L C -0.182 176.698 176.870 0.017 0.000 1.024 108 L CA -0.988 53.851 54.840 -0.003 0.000 0.825 108 L CB 0.773 42.829 42.059 -0.004 0.000 1.386 108 L HN 0.746 nan 8.230 nan 0.000 0.417 109 S N -1.021 114.699 115.700 0.035 0.000 2.596 109 S HA 0.932 5.403 4.470 0.001 0.000 0.270 109 S C -1.303 173.365 174.600 0.113 0.000 1.155 109 S CA -0.531 57.691 58.200 0.036 0.000 0.827 109 S CB 1.735 64.926 63.200 -0.016 0.000 1.130 109 S HN 1.324 nan 8.310 nan 0.000 0.467 110 H N -0.975 118.078 119.070 -0.029 0.000 3.046 110 H HA 0.759 5.315 4.556 0.001 0.000 0.363 110 H C -1.053 174.264 175.328 -0.019 0.000 1.203 110 H CA -0.797 55.234 56.048 -0.027 0.000 1.169 110 H CB 0.867 30.610 29.762 -0.032 0.000 1.851 110 H HN 0.679 nan 8.280 nan 0.000 0.546 111 D N 1.781 122.169 120.400 -0.021 0.000 2.530 111 D HA 0.386 5.026 4.640 0.001 0.000 0.282 111 D C 1.422 177.788 176.300 0.110 0.000 1.204 111 D CA -0.388 53.610 54.000 -0.003 0.000 1.093 111 D CB 0.052 40.838 40.800 -0.024 0.000 1.154 111 D HN 0.636 nan 8.370 nan 0.000 0.593 112 A N -1.164 121.697 122.820 0.070 0.000 2.015 112 A HA 0.183 4.503 4.320 0.001 0.000 0.219 112 A C 1.943 179.566 177.584 0.066 0.000 1.163 112 A CA 1.701 53.785 52.037 0.077 0.000 0.646 112 A CB -1.187 17.841 19.000 0.046 0.000 0.806 112 A HN 0.624 nan 8.150 nan 0.000 0.448 113 G N -1.481 107.350 108.800 0.051 0.000 2.784 113 G HA2 0.427 4.388 3.960 0.001 0.000 0.208 113 G HA3 0.427 4.388 3.960 0.001 0.000 0.208 113 G C 0.364 175.291 174.900 0.046 0.000 1.120 113 G CA 0.067 45.194 45.100 0.044 0.000 0.774 113 G HN 0.347 nan 8.290 nan 0.000 0.528 114 I N 0.711 121.310 120.570 0.048 0.000 2.582 114 I HA 0.629 4.799 4.170 0.001 0.000 0.292 114 I C -0.551 175.597 176.117 0.051 0.000 1.066 114 I CA -1.065 60.259 61.300 0.039 0.000 1.053 114 I CB 2.473 40.488 38.000 0.024 0.000 1.241 114 I HN 0.035 nan 8.210 nan 0.000 0.421 115 A N 4.110 126.947 122.820 0.028 0.000 2.374 115 A HA 0.947 5.267 4.320 0.001 0.000 0.317 115 A C -0.521 177.060 177.584 -0.006 0.000 1.094 115 A CA -0.441 51.610 52.037 0.023 0.000 0.765 115 A CB 1.664 20.639 19.000 -0.041 0.000 1.268 115 A HN 0.749 nan 8.150 nan 0.000 0.438 116 S N -0.385 115.313 115.700 -0.003 0.000 2.607 116 S HA 0.938 5.408 4.470 0.001 0.000 0.273 116 S C -0.635 173.950 174.600 -0.025 0.000 1.148 116 S CA -0.120 58.069 58.200 -0.019 0.000 0.833 116 S CB 1.565 64.760 63.200 -0.008 0.000 1.130 116 S HN 2.460 nan 8.310 nan 0.000 0.470 117 A N 0.177 122.976 122.820 -0.035 0.000 2.612 117 A HA 0.876 5.197 4.320 0.001 0.000 0.293 117 A C -1.478 176.091 177.584 -0.025 0.000 1.075 117 A CA -0.680 51.337 52.037 -0.033 0.000 0.680 117 A CB 1.475 20.442 19.000 -0.054 0.000 1.279 117 A HN 1.881 nan 8.150 nan 0.000 0.411 118 V N 1.125 121.032 119.914 -0.012 0.000 2.760 118 V HA 0.747 4.867 4.120 0.001 0.000 0.309 118 V C -1.431 174.676 176.094 0.022 0.000 1.077 118 V CA -0.418 61.885 62.300 0.005 0.000 0.910 118 V CB 1.933 33.762 31.823 0.011 0.000 1.008 118 V HN 1.038 nan 8.190 nan 0.000 0.424 119 V N 7.524 127.463 119.914 0.040 0.000 2.588 119 V HA 0.583 4.703 4.120 0.001 0.000 0.304 119 V C -0.401 175.768 176.094 0.124 0.000 1.042 119 V CA -0.451 61.900 62.300 0.084 0.000 0.877 119 V CB 1.846 33.707 31.823 0.063 0.000 0.996 119 V HN 0.741 nan 8.190 nan 0.000 0.425 120 I N 3.796 124.474 120.570 0.181 0.000 2.406 120 I HA 0.748 4.919 4.170 0.001 0.000 0.290 120 I C 0.246 176.507 176.117 0.240 0.000 0.999 120 I CA -0.620 60.790 61.300 0.184 0.000 1.124 120 I CB 1.921 40.015 38.000 0.156 0.000 1.289 120 I HN 0.661 nan 8.210 nan 0.000 0.441 121 A N 6.200 129.124 122.820 0.173 0.000 2.304 121 A HA 0.731 5.051 4.320 0.001 0.000 0.323 121 A C -0.412 177.171 177.584 -0.002 0.000 1.195 121 A CA -0.403 51.673 52.037 0.065 0.000 0.826 121 A CB 0.698 19.740 19.000 0.069 0.000 1.184 121 A HN 0.837 nan 8.150 nan 0.000 0.496 122 E N 1.642 121.797 120.200 -0.075 0.000 2.393 122 E HA 0.827 5.177 4.350 0.001 0.000 0.273 122 E C -0.152 176.377 176.600 -0.117 0.000 0.918 122 E CA -0.856 55.514 56.400 -0.049 0.000 0.773 122 E CB 2.162 31.882 29.700 0.034 0.000 1.275 122 E HN 1.084 nan 8.360 nan 0.000 0.451 123 G N 0.000 108.753 108.800 -0.078 0.000 5.446 123 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 123 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 123 G CA 0.000 45.049 45.100 -0.085 0.000 0.502 123 G HN 0.000 nan 8.290 nan 0.000 0.925