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_C 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 0.000 176.294 176.300 -0.011 0.000 1.140 1 M CA 0.000 55.293 55.300 -0.012 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.007 0.000 1.302 2 S N 0.792 116.483 115.700 -0.014 0.000 2.569 2 S HA 0.748 5.218 4.470 0.000 0.000 0.280 2 S C -1.322 173.272 174.600 -0.011 0.000 1.111 2 S CA -0.702 57.491 58.200 -0.012 0.000 0.887 2 S CB 1.407 64.598 63.200 -0.014 0.000 1.095 2 S HN 0.578 nan 8.310 nan 0.000 0.476 3 I N 4.596 125.164 120.570 -0.004 0.000 2.556 3 I HA 0.161 4.331 4.170 0.000 0.000 0.284 3 I C 0.796 176.912 176.117 -0.001 0.000 1.114 3 I CA 0.175 61.478 61.300 0.004 0.000 1.418 3 I CB 0.598 38.605 38.000 0.011 0.000 1.394 3 I HN 0.704 nan 8.210 nan 0.000 0.552 4 I N 4.329 124.897 120.570 -0.004 0.000 2.927 4 I HA 0.230 4.400 4.170 0.000 0.000 0.268 4 I C 1.049 177.175 176.117 0.016 0.000 1.153 4 I CA 0.241 61.536 61.300 -0.008 0.000 1.459 4 I CB 0.334 38.311 38.000 -0.038 0.000 1.149 4 I HN 0.696 nan 8.210 nan 0.000 0.443 5 G N 0.060 108.882 108.800 0.036 0.000 2.667 5 G HA2 0.494 4.455 3.960 0.000 0.000 0.294 5 G HA3 0.494 4.455 3.960 0.000 0.000 0.294 5 G C -2.109 172.836 174.900 0.074 0.000 1.467 5 G CA -0.270 44.863 45.100 0.055 0.000 0.852 5 G HN -0.200 nan 8.290 nan 0.000 0.521 6 V N -0.285 119.667 119.914 0.063 0.000 2.914 6 V HA 1.003 5.123 4.120 0.000 0.000 0.314 6 V C 0.176 176.303 176.094 0.055 0.000 1.084 6 V CA 0.259 62.597 62.300 0.063 0.000 0.963 6 V CB 2.199 34.047 31.823 0.042 0.000 1.025 6 V HN 1.644 nan 8.190 nan 0.000 0.432 7 G N 4.295 113.125 108.800 0.050 0.000 2.682 7 G HA2 0.720 4.680 3.960 0.000 0.000 0.300 7 G HA3 0.720 4.680 3.960 0.000 0.000 0.300 7 G C -1.906 173.000 174.900 0.010 0.000 1.391 7 G CA -0.464 44.653 45.100 0.028 0.000 0.990 7 G HN 0.893 nan 8.290 nan 0.000 0.501 8 I N 0.643 121.211 120.570 -0.004 0.000 2.769 8 I HA 0.654 4.824 4.170 0.000 0.000 0.298 8 I C -1.957 174.140 176.117 -0.034 0.000 1.128 8 I CA -0.868 60.422 61.300 -0.017 0.000 1.031 8 I CB 2.713 40.709 38.000 -0.008 0.000 1.235 8 I HN 0.495 nan 8.210 nan 0.000 0.423 9 D N 4.918 125.286 120.400 -0.054 0.000 2.934 9 D HA 0.612 5.252 4.640 0.000 0.000 0.230 9 D C -1.747 174.521 176.300 -0.054 0.000 1.204 9 D CA -0.133 53.827 54.000 -0.066 0.000 0.873 9 D CB 2.483 43.204 40.800 -0.132 0.000 1.645 9 D HN 0.191 nan 8.370 nan 0.000 0.502 10 V N 1.841 121.736 119.914 -0.031 0.000 2.577 10 V HA 0.887 5.008 4.120 0.000 0.000 0.303 10 V C -0.418 175.675 176.094 -0.002 0.000 1.042 10 V CA -0.807 61.483 62.300 -0.018 0.000 0.872 10 V CB 1.403 33.222 31.823 -0.006 0.000 0.998 10 V HN 0.755 nan 8.190 nan 0.000 0.423 11 A N 3.328 126.147 122.820 -0.001 0.000 2.356 11 A HA 0.736 5.056 4.320 0.000 0.000 0.310 11 A C -0.376 177.230 177.584 0.038 0.000 1.075 11 A CA -0.653 51.401 52.037 0.028 0.000 0.746 11 A CB 0.930 19.936 19.000 0.010 0.000 1.221 11 A HN 0.823 nan 8.150 nan 0.000 0.443 12 E N 1.675 121.911 120.200 0.060 0.000 2.324 12 E HA 0.157 4.507 4.350 0.000 0.000 0.271 12 E C 0.783 177.438 176.600 0.091 0.000 1.028 12 E CA -0.321 56.117 56.400 0.062 0.000 0.890 12 E CB 1.171 30.905 29.700 0.057 0.000 1.004 12 E HN 0.460 nan 8.360 nan 0.000 0.431 13 V N 4.039 123.999 119.914 0.077 0.000 2.343 13 V HA -0.273 3.847 4.120 0.000 0.000 0.247 13 V C 1.914 178.086 176.094 0.131 0.000 1.051 13 V CA 1.789 64.151 62.300 0.103 0.000 1.036 13 V CB -0.428 31.433 31.823 0.063 0.000 0.654 13 V HN 0.699 nan 8.190 nan 0.000 0.451 14 E N -0.222 120.028 120.200 0.083 0.000 2.110 14 E HA -0.212 4.139 4.350 0.000 0.000 0.193 14 E C 2.503 179.139 176.600 0.059 0.000 0.988 14 E CA 1.077 57.513 56.400 0.060 0.000 0.804 14 E CB -0.151 29.572 29.700 0.039 0.000 0.745 14 E HN 0.544 nan 8.360 nan 0.000 0.458 15 R N -0.152 120.394 120.500 0.077 0.000 2.075 15 R HA -0.106 4.234 4.340 0.000 0.000 0.232 15 R C 2.260 178.608 176.300 0.080 0.000 1.126 15 R CA 1.036 57.176 56.100 0.066 0.000 0.963 15 R CB -0.337 30.009 30.300 0.077 0.000 0.858 15 R HN 0.168 nan 8.270 nan 0.000 0.435 16 F N 1.107 121.054 119.950 -0.005 0.000 2.134 16 F HA -0.062 4.465 4.527 0.000 0.000 0.299 16 F C 2.134 177.910 175.800 -0.038 0.000 1.097 16 F CA 1.625 59.612 58.000 -0.021 0.000 1.264 16 F CB -0.560 38.447 39.000 0.012 0.000 1.001 16 F HN -0.018 nan 8.300 nan 0.000 0.479 17 G N -0.160 108.650 108.800 0.016 0.000 2.421 17 G HA2 -0.246 3.714 3.960 0.000 0.000 0.216 17 G HA3 -0.246 3.714 3.960 0.000 0.000 0.216 17 G C 1.849 176.667 174.900 -0.136 0.000 1.171 17 G CA 0.827 45.884 45.100 -0.072 0.000 0.775 17 G HN 0.596 nan 8.290 nan 0.000 0.543 18 A N 1.170 123.937 122.820 -0.087 0.000 1.940 18 A HA 0.211 4.532 4.320 0.000 0.000 0.219 18 A C 2.798 180.300 177.584 -0.138 0.000 1.176 18 A CA 2.317 54.302 52.037 -0.087 0.000 0.631 18 A CB -0.745 18.227 19.000 -0.046 0.000 0.814 18 A HN 0.828 nan 8.150 nan 0.000 0.446 19 A N -0.406 122.294 122.820 -0.201 0.000 1.933 19 A HA -0.005 4.315 4.320 0.000 0.000 0.218 19 A C 2.131 179.524 177.584 -0.318 0.000 1.175 19 A CA 1.414 53.298 52.037 -0.255 0.000 0.628 19 A CB -0.511 18.304 19.000 -0.307 0.000 0.814 19 A HN 0.482 nan 8.150 nan 0.000 0.444 20 L N -0.706 120.271 121.223 -0.410 0.000 2.141 20 L HA -0.161 4.179 4.340 0.000 0.000 0.209 20 L C 2.545 179.301 176.870 -0.190 0.000 1.094 20 L CA 1.263 55.898 54.840 -0.341 0.000 0.763 20 L CB -0.555 41.288 42.059 -0.361 0.000 0.908 20 L HN 0.483 nan 8.230 nan 0.000 0.437 21 E N 0.247 120.355 120.200 -0.154 0.000 2.077 21 E HA -0.213 4.137 4.350 0.000 0.000 0.193 21 E C 2.184 178.731 176.600 -0.088 0.000 0.989 21 E CA 0.892 57.233 56.400 -0.099 0.000 0.800 21 E CB -0.100 29.553 29.700 -0.078 0.000 0.746 21 E HN 0.435 nan 8.360 nan 0.000 0.452 22 R N -0.004 120.436 120.500 -0.100 0.000 2.293 22 R HA -0.019 4.322 4.340 0.000 0.000 0.219 22 R C 0.434 176.689 176.300 -0.075 0.000 1.091 22 R CA 0.833 56.885 56.100 -0.080 0.000 1.004 22 R CB 0.122 30.373 30.300 -0.082 0.000 0.865 22 R HN -0.060 nan 8.270 nan 0.000 0.469 23 T N -1.035 113.465 114.554 -0.089 0.000 4.063 23 T HA 0.116 4.467 4.350 0.000 0.000 0.430 23 T C -2.889 171.763 174.700 -0.079 0.000 1.293 23 T CA -1.086 60.971 62.100 -0.071 0.000 1.109 23 T CB 1.583 70.416 68.868 -0.057 0.000 1.320 23 T HN -0.124 nan 8.240 nan 0.000 0.456 24 P HA 0.470 nan 4.420 nan 0.000 0.303 24 P C 1.031 178.316 177.300 -0.025 0.000 1.524 24 P CA 0.755 63.825 63.100 -0.050 0.000 1.267 24 P CB 0.473 32.148 31.700 -0.042 0.000 1.596 25 A N 1.107 123.916 122.820 -0.018 0.000 4.191 25 A HA -0.366 3.954 4.320 0.000 0.000 0.361 25 A C 1.571 179.132 177.584 -0.037 0.000 1.622 25 A CA 2.535 54.558 52.037 -0.024 0.000 0.840 25 A CB -2.319 16.663 19.000 -0.031 0.000 1.507 25 A HN 0.309 nan 8.150 nan 0.000 0.562 26 L N -0.262 120.915 121.223 -0.077 0.000 1.989 26 L HA 0.032 4.372 4.340 0.000 0.000 0.211 26 L C 3.004 179.789 176.870 -0.141 0.000 1.071 26 L CA 3.423 58.180 54.840 -0.137 0.000 0.749 26 L CB -1.398 40.531 42.059 -0.216 0.000 0.890 26 L HN 1.080 nan 8.230 nan 0.000 0.431 27 A N -0.713 122.066 122.820 -0.068 0.000 1.883 27 A HA -0.153 4.168 4.320 0.000 0.000 0.217 27 A C 2.332 179.980 177.584 0.107 0.000 1.186 27 A CA 1.818 53.907 52.037 0.086 0.000 0.624 27 A CB -1.607 17.475 19.000 0.138 0.000 0.822 27 A HN 0.549 nan 8.150 nan 0.000 0.444 28 G N -1.172 107.663 108.800 0.058 0.000 2.470 28 G HA2 -0.171 3.789 3.960 0.000 0.000 0.220 28 G HA3 -0.171 3.789 3.960 0.000 0.000 0.220 28 G C 1.729 176.659 174.900 0.049 0.000 1.121 28 G CA 0.838 45.977 45.100 0.064 0.000 0.766 28 G HN 0.581 nan 8.290 nan 0.000 0.553 29 R N -0.697 119.811 120.500 0.014 0.000 2.140 29 R HA 0.298 4.638 4.340 0.000 0.000 0.213 29 R C 2.363 178.699 176.300 0.060 0.000 1.059 29 R CA 0.124 56.257 56.100 0.055 0.000 1.000 29 R CB -0.139 30.202 30.300 0.068 0.000 0.910 29 R HN 0.300 nan 8.270 nan 0.000 0.455 30 L N -0.405 120.701 121.223 -0.195 0.000 2.127 30 L HA 0.098 4.438 4.340 0.000 0.000 0.203 30 L C 0.016 176.572 176.870 -0.523 0.000 1.080 30 L CA 0.827 55.317 54.840 -0.584 0.000 0.768 30 L CB 0.094 41.404 42.059 -1.248 0.000 0.924 30 L HN -0.009 nan 8.230 nan 0.000 0.444 31 F N -0.719 119.280 119.950 0.082 0.000 2.551 31 F HA 0.446 4.973 4.527 0.000 0.000 0.316 31 F C 0.152 175.997 175.800 0.076 0.000 1.089 31 F CA -0.951 57.100 58.000 0.084 0.000 0.915 31 F CB 1.181 40.216 39.000 0.058 0.000 1.186 31 F HN -0.271 nan 8.300 nan 0.000 0.456 32 L N 1.693 123.084 121.223 0.280 0.000 2.464 32 L HA 0.180 4.520 4.340 0.000 0.000 0.264 32 L C 1.542 178.505 176.870 0.155 0.000 1.199 32 L CA -0.145 54.801 54.840 0.177 0.000 0.818 32 L CB 0.798 42.943 42.059 0.144 0.000 1.102 32 L HN 0.695 nan 8.230 nan 0.000 0.473 33 E N 0.855 121.114 120.200 0.099 0.000 2.077 33 E HA -0.205 4.145 4.350 0.000 0.000 0.193 33 E C 2.035 178.665 176.600 0.050 0.000 0.989 33 E CA 1.702 58.142 56.400 0.066 0.000 0.800 33 E CB 0.031 29.758 29.700 0.045 0.000 0.746 33 E HN 0.694 nan 8.360 nan 0.000 0.452 34 S N -0.117 115.616 115.700 0.055 0.000 2.440 34 S HA -0.207 4.263 4.470 0.000 0.000 0.238 34 S C 1.665 176.299 174.600 0.057 0.000 1.010 34 S CA 1.377 59.606 58.200 0.048 0.000 0.972 34 S CB -0.366 62.861 63.200 0.046 0.000 0.774 34 S HN 0.379 nan 8.310 nan 0.000 0.501 35 E N 0.677 120.921 120.200 0.074 0.000 2.285 35 E HA 0.150 4.500 4.350 0.000 0.000 0.194 35 E C 1.691 178.249 176.600 -0.069 0.000 0.997 35 E CA 0.621 57.050 56.400 0.049 0.000 0.845 35 E CB -0.183 29.604 29.700 0.146 0.000 0.782 35 E HN 0.560 nan 8.360 nan 0.000 0.491 36 L N 0.493 121.675 121.223 -0.069 0.000 2.492 36 L HA 0.102 4.443 4.340 0.000 0.000 0.223 36 L C 0.461 177.282 176.870 -0.082 0.000 1.132 36 L CA 0.381 55.144 54.840 -0.128 0.000 0.850 36 L CB 0.103 42.117 42.059 -0.075 0.000 0.966 36 L HN 0.020 nan 8.230 nan 0.000 0.454 37 L N -0.524 120.675 121.223 -0.039 0.000 2.422 37 L HA 0.400 4.740 4.340 0.000 0.000 0.264 37 L C -0.720 176.147 176.870 -0.005 0.000 0.984 37 L CA -0.966 53.862 54.840 -0.021 0.000 0.819 37 L CB 2.281 44.334 42.059 -0.008 0.000 1.330 37 L HN -0.231 nan 8.230 nan 0.000 0.410 38 L N 2.943 124.165 121.223 -0.002 0.000 2.475 38 L HA 0.287 4.627 4.340 0.000 0.000 0.253 38 L C -1.291 175.589 176.870 0.017 0.000 1.198 38 L CA -0.878 53.969 54.840 0.013 0.000 0.814 38 L CB -0.156 41.909 42.059 0.011 0.000 1.134 38 L HN 0.385 nan 8.230 nan 0.000 0.478 39 P HA -0.074 nan 4.420 nan 0.000 0.217 39 P C 1.211 178.520 177.300 0.015 0.000 1.150 39 P CA 1.161 64.275 63.100 0.023 0.000 0.832 39 P CB 0.140 31.859 31.700 0.031 0.000 0.787 40 G N -1.450 107.358 108.800 0.014 0.000 2.776 40 G HA2 0.156 4.117 3.960 0.000 0.000 0.209 40 G HA3 0.156 4.117 3.960 0.000 0.000 0.209 40 G C 1.194 176.097 174.900 0.006 0.000 1.145 40 G CA 0.599 45.705 45.100 0.009 0.000 0.791 40 G HN 0.451 nan 8.290 nan 0.000 0.530 41 G N -0.518 108.285 108.800 0.005 0.000 2.195 41 G HA2 -0.236 3.724 3.960 0.000 0.000 0.246 41 G HA3 -0.236 3.724 3.960 0.000 0.000 0.246 41 G C 0.184 175.082 174.900 -0.002 0.000 0.984 41 G CA 0.193 45.294 45.100 0.001 0.000 0.633 41 G HN 0.566 nan 8.290 nan 0.000 0.525 42 E N 0.324 120.523 120.200 -0.002 0.000 2.398 42 E HA 0.486 4.836 4.350 0.000 0.000 0.263 42 E C 0.644 177.236 176.600 -0.014 0.000 1.046 42 E CA -0.168 56.229 56.400 -0.006 0.000 0.908 42 E CB 0.542 30.241 29.700 -0.002 0.000 0.963 42 E HN 0.454 nan 8.360 nan 0.000 0.431 43 R N 2.109 122.598 120.500 -0.020 0.000 2.308 43 R HA 0.203 4.544 4.340 0.000 0.000 0.305 43 R C -0.364 175.910 176.300 -0.045 0.000 1.053 43 R CA -0.488 55.592 56.100 -0.034 0.000 0.957 43 R CB 0.582 30.864 30.300 -0.031 0.000 1.022 43 R HN 0.438 nan 8.270 nan 0.000 0.461 44 R N 1.996 122.454 120.500 -0.071 0.000 2.537 44 R HA 0.102 4.443 4.340 0.000 0.000 0.280 44 R C 0.458 176.700 176.300 -0.096 0.000 1.058 44 R CA 0.393 56.437 56.100 -0.093 0.000 1.057 44 R CB 0.869 31.082 30.300 -0.146 0.000 0.973 44 R HN 0.801 nan 8.270 nan 0.000 0.438 45 G N 0.495 109.245 108.800 -0.083 0.000 2.563 45 G HA2 0.172 4.132 3.960 0.000 0.000 0.283 45 G HA3 0.172 4.132 3.960 0.000 0.000 0.283 45 G C 0.956 175.806 174.900 -0.085 0.000 1.309 45 G CA -0.753 44.308 45.100 -0.065 0.000 1.022 45 G HN 0.376 nan 8.290 nan 0.000 0.501 46 V N 0.707 120.599 119.914 -0.036 0.000 2.453 46 V HA -0.106 4.014 4.120 0.000 0.000 0.247 46 V C 3.177 179.261 176.094 -0.017 0.000 1.048 46 V CA 2.290 64.605 62.300 0.024 0.000 1.049 46 V CB -0.713 31.149 31.823 0.067 0.000 0.672 46 V HN 0.797 nan 8.190 nan 0.000 0.457 47 A N -0.685 122.080 122.820 -0.091 0.000 1.902 47 A HA -0.223 4.097 4.320 0.000 0.000 0.217 47 A C 2.553 179.839 177.584 -0.497 0.000 1.181 47 A CA 2.188 54.114 52.037 -0.185 0.000 0.623 47 A CB -0.742 18.220 19.000 -0.063 0.000 0.818 47 A HN 0.470 nan 8.150 nan 0.000 0.443 48 S N -0.645 114.663 115.700 -0.653 0.000 2.383 48 S HA -0.047 4.424 4.470 0.000 0.000 0.227 48 S C 1.917 176.292 174.600 -0.375 0.000 1.026 48 S CA 1.219 58.981 58.200 -0.729 0.000 0.981 48 S CB -0.467 62.470 63.200 -0.438 0.000 0.818 48 S HN 0.487 nan 8.310 nan 0.000 0.472 49 L N 1.017 122.064 121.223 -0.293 0.000 2.056 49 L HA -0.038 4.302 4.340 0.000 0.000 0.207 49 L C 2.975 179.717 176.870 -0.214 0.000 1.078 49 L CA 1.150 55.818 54.840 -0.287 0.000 0.749 49 L CB -0.789 41.125 42.059 -0.242 0.000 0.901 49 L HN 0.400 nan 8.230 nan 0.000 0.433 50 A N 0.274 122.845 122.820 -0.414 0.000 1.917 50 A HA -0.245 4.075 4.320 0.000 0.000 0.219 50 A C 2.514 179.846 177.584 -0.419 0.000 1.182 50 A CA 1.959 53.483 52.037 -0.856 0.000 0.633 50 A CB -0.702 17.986 19.000 -0.520 0.000 0.819 50 A HN 0.427 nan 8.150 nan 0.000 0.448 51 A N -0.644 122.023 122.820 -0.254 0.000 1.969 51 A HA -0.120 4.200 4.320 0.000 0.000 0.218 51 A C 2.233 179.764 177.584 -0.088 0.000 1.169 51 A CA 1.579 53.540 52.037 -0.127 0.000 0.635 51 A CB -0.362 18.618 19.000 -0.033 0.000 0.810 51 A HN 0.551 nan 8.150 nan 0.000 0.445 52 R N -2.138 118.335 120.500 -0.045 0.000 2.093 52 R HA 0.030 4.371 4.340 0.000 0.000 0.224 52 R C 1.890 178.270 176.300 0.132 0.000 1.101 52 R CA 1.238 57.382 56.100 0.073 0.000 0.979 52 R CB -0.381 30.004 30.300 0.143 0.000 0.877 52 R HN 0.550 nan 8.270 nan 0.000 0.441 53 F N 1.377 121.312 119.950 -0.026 0.000 2.186 53 F HA -0.053 4.474 4.527 0.000 0.000 0.299 53 F C 2.056 177.708 175.800 -0.246 0.000 1.090 53 F CA 1.047 58.911 58.000 -0.226 0.000 1.307 53 F CB -0.396 38.384 39.000 -0.366 0.000 1.019 53 F HN -0.021 nan 8.300 nan 0.000 0.489 54 A N 0.371 122.977 122.820 -0.356 0.000 1.933 54 A HA -0.028 4.292 4.320 0.000 0.000 0.218 54 A C 2.449 179.864 177.584 -0.281 0.000 1.175 54 A CA 1.677 53.503 52.037 -0.352 0.000 0.628 54 A CB -1.497 17.383 19.000 -0.200 0.000 0.814 54 A HN 0.466 nan 8.150 nan 0.000 0.444 55 A N -0.117 122.588 122.820 -0.191 0.000 1.933 55 A HA -0.155 4.166 4.320 0.000 0.000 0.218 55 A C 2.114 179.605 177.584 -0.155 0.000 1.175 55 A CA 1.752 53.705 52.037 -0.139 0.000 0.628 55 A CB -0.382 18.562 19.000 -0.093 0.000 0.814 55 A HN 0.547 nan 8.150 nan 0.000 0.444 56 K N -0.494 119.797 120.400 -0.181 0.000 2.057 56 K HA -0.092 4.228 4.320 0.000 0.000 0.206 56 K C 1.914 178.486 176.600 -0.046 0.000 1.050 56 K CA 1.201 57.445 56.287 -0.071 0.000 0.935 56 K CB -0.128 32.396 32.500 0.040 0.000 0.715 56 K HN 0.448 nan 8.250 nan 0.000 0.439 57 E N 0.703 120.699 120.200 -0.340 0.000 2.106 57 E HA -0.150 4.200 4.350 0.000 0.000 0.192 57 E C 2.054 178.593 176.600 -0.102 0.000 0.984 57 E CA 1.033 57.296 56.400 -0.229 0.000 0.806 57 E CB -0.055 29.372 29.700 -0.456 0.000 0.750 57 E HN 0.288 nan 8.360 nan 0.000 0.458 58 A N 1.326 124.067 122.820 -0.131 0.000 1.930 58 A HA -0.149 4.172 4.320 0.000 0.000 0.217 58 A C 2.226 179.790 177.584 -0.033 0.000 1.175 58 A CA 1.061 53.058 52.037 -0.067 0.000 0.627 58 A CB -0.522 18.437 19.000 -0.068 0.000 0.815 58 A HN 0.232 nan 8.150 nan 0.000 0.443 59 L N -0.090 121.092 121.223 -0.067 0.000 2.017 59 L HA -0.058 4.282 4.340 0.000 0.000 0.208 59 L C 2.639 179.499 176.870 -0.017 0.000 1.073 59 L CA 2.276 57.062 54.840 -0.089 0.000 0.745 59 L CB -0.877 41.039 42.059 -0.237 0.000 0.894 59 L HN 0.333 nan 8.230 nan 0.000 0.432 60 A N -0.315 122.508 122.820 0.004 0.000 1.892 60 A HA -0.301 4.019 4.320 0.000 0.000 0.218 60 A C 2.338 179.940 177.584 0.029 0.000 1.188 60 A CA 2.405 54.451 52.037 0.016 0.000 0.631 60 A CB -0.633 18.399 19.000 0.052 0.000 0.822 60 A HN 0.566 nan 8.150 nan 0.000 0.447 61 K N -0.476 119.943 120.400 0.031 0.000 2.057 61 K HA -0.006 4.314 4.320 0.000 0.000 0.207 61 K C 2.265 178.895 176.600 0.051 0.000 1.049 61 K CA 1.126 57.434 56.287 0.034 0.000 0.931 61 K CB -0.346 32.167 32.500 0.021 0.000 0.714 61 K HN 0.440 nan 8.250 nan 0.000 0.440 62 A N 1.016 123.879 122.820 0.070 0.000 2.019 62 A HA -0.100 4.220 4.320 0.000 0.000 0.219 62 A C 1.878 179.541 177.584 0.132 0.000 1.164 62 A CA 1.234 53.339 52.037 0.114 0.000 0.644 62 A CB -0.462 18.643 19.000 0.174 0.000 0.805 62 A HN 0.189 nan 8.150 nan 0.000 0.449 63 L N -1.427 119.872 121.223 0.127 0.000 2.592 63 L HA 0.226 4.567 4.340 0.000 0.000 0.227 63 L C 1.665 178.573 176.870 0.063 0.000 1.127 63 L CA 0.476 55.387 54.840 0.118 0.000 0.884 63 L CB -0.103 42.035 42.059 0.131 0.000 1.065 63 L HN 0.542 nan 8.230 nan 0.000 0.457 64 G N 0.300 109.129 108.800 0.049 0.000 2.162 64 G HA2 -0.311 3.649 3.960 0.000 0.000 0.260 64 G HA3 -0.311 3.649 3.960 0.000 0.000 0.260 64 G C 0.491 175.402 174.900 0.020 0.000 0.976 64 G CA 0.087 45.206 45.100 0.032 0.000 0.655 64 G HN 0.515 nan 8.290 nan 0.000 0.533 65 A N 0.663 123.491 122.820 0.014 0.000 2.540 65 A HA 0.576 4.896 4.320 0.000 0.000 0.239 65 A C 0.313 177.897 177.584 0.001 0.000 1.061 65 A CA 0.184 52.217 52.037 -0.006 0.000 0.758 65 A CB 0.465 19.444 19.000 -0.035 0.000 0.991 65 A HN 0.268 nan 8.150 nan 0.000 0.502 66 P HA 0.155 nan 4.420 nan 0.000 0.228 66 P C 0.300 177.610 177.300 0.016 0.000 1.166 66 P CA 1.380 64.485 63.100 0.008 0.000 0.812 66 P CB 0.481 32.183 31.700 0.004 0.000 0.857 67 A N -0.382 122.437 122.820 -0.001 0.000 3.176 67 A HA 0.623 4.944 4.320 0.000 0.000 0.265 67 A C 0.674 178.244 177.584 -0.023 0.000 0.936 67 A CA 0.030 52.076 52.037 0.015 0.000 1.033 67 A CB -0.280 18.724 19.000 0.007 0.000 1.158 67 A HN 0.358 nan 8.150 nan 0.000 0.485 68 G N -0.154 108.632 108.800 -0.024 0.000 2.598 68 G HA2 -0.119 3.841 3.960 0.000 0.000 0.244 68 G HA3 -0.119 3.841 3.960 0.000 0.000 0.244 68 G C -0.429 174.132 174.900 -0.565 0.000 1.302 68 G CA 0.083 45.065 45.100 -0.198 0.000 0.903 68 G HN 1.072 nan 8.290 nan 0.000 0.575 69 L N -1.142 119.285 121.223 -1.326 0.000 2.341 69 L HA 0.582 4.922 4.340 0.000 0.000 0.254 69 L C 0.378 176.629 176.870 -1.033 0.000 1.040 69 L CA -1.053 53.203 54.840 -0.974 0.000 0.837 69 L CB 2.091 43.707 42.059 -0.739 0.000 1.425 69 L HN 0.633 nan 8.230 nan 0.000 0.414 70 L N 1.195 122.111 121.223 -0.513 0.000 2.536 70 L HA 0.004 4.344 4.340 0.000 0.000 0.282 70 L C 0.225 176.965 176.870 -0.217 0.000 1.174 70 L CA 0.260 54.904 54.840 -0.327 0.000 0.989 70 L CB 0.003 41.971 42.059 -0.152 0.000 1.311 70 L HN 0.600 nan 8.230 nan 0.000 0.455 71 W N 0.937 122.238 121.300 0.002 0.000 2.331 71 W HA -0.258 4.402 4.660 0.001 0.000 0.291 71 W C 2.564 179.080 176.519 -0.005 0.000 1.214 71 W CA 1.111 58.454 57.345 -0.002 0.000 1.228 71 W CB -0.511 28.943 29.460 -0.010 0.000 1.135 71 W HN 0.625 nan 8.180 nan 0.000 0.537 72 T N -3.318 111.355 114.554 0.198 0.000 3.072 72 T HA -0.097 4.253 4.350 0.000 0.000 0.266 72 T C 0.931 175.685 174.700 0.090 0.000 1.127 72 T CA 1.253 63.434 62.100 0.134 0.000 1.107 72 T CB -0.292 68.637 68.868 0.102 0.000 0.910 72 T HN -0.070 nan 8.240 nan 0.000 0.513 73 D N 1.811 122.246 120.400 0.058 0.000 2.349 73 D HA 0.409 5.049 4.640 0.000 0.000 0.224 73 D C 0.454 176.776 176.300 0.037 0.000 1.029 73 D CA 0.220 54.239 54.000 0.033 0.000 0.879 73 D CB 0.147 40.945 40.800 -0.004 0.000 0.906 73 D HN 0.667 nan 8.370 nan 0.000 0.528 74 A N 0.313 123.173 122.820 0.067 0.000 2.371 74 A HA 0.603 4.923 4.320 0.000 0.000 0.311 74 A C -0.707 176.935 177.584 0.097 0.000 1.068 74 A CA -0.643 51.423 52.037 0.048 0.000 0.744 74 A CB 1.690 20.704 19.000 0.024 0.000 1.239 74 A HN -0.004 nan 8.150 nan 0.000 0.435 75 E N 2.063 122.319 120.200 0.094 0.000 2.241 75 E HA 0.520 4.871 4.350 0.000 0.000 0.263 75 E C -1.680 175.030 176.600 0.184 0.000 0.882 75 E CA -0.513 55.983 56.400 0.160 0.000 0.769 75 E CB 1.776 31.583 29.700 0.178 0.000 1.185 75 E HN 0.420 nan 8.360 nan 0.000 0.415 76 V N 6.394 126.405 119.914 0.161 0.000 2.406 76 V HA 0.403 4.523 4.120 0.000 0.000 0.272 76 V C 0.024 176.245 176.094 0.211 0.000 1.043 76 V CA -0.331 62.027 62.300 0.096 0.000 0.915 76 V CB 0.058 31.913 31.823 0.053 0.000 0.988 76 V HN 0.560 nan 8.190 nan 0.000 0.466 77 W N 3.675 124.981 121.300 0.010 0.000 2.967 77 W HA 0.883 5.544 4.660 0.001 0.000 0.342 77 W C -1.682 174.845 176.519 0.015 0.000 1.162 77 W CA -1.313 56.041 57.345 0.015 0.000 1.085 77 W CB 1.197 30.667 29.460 0.017 0.000 1.460 77 W HN 0.243 nan 8.180 nan 0.000 0.584 78 V N 1.690 121.742 119.914 0.229 0.000 2.531 78 V HA 0.173 4.293 4.120 0.000 0.000 0.301 78 V C 0.051 176.261 176.094 0.194 0.000 1.034 78 V CA -0.871 61.454 62.300 0.041 0.000 0.865 78 V CB 1.408 33.262 31.823 0.052 0.000 0.995 78 V HN 0.498 nan 8.190 nan 0.000 0.424 79 E N 2.386 122.591 120.200 0.009 0.000 2.418 79 E HA 0.235 4.585 4.350 0.000 0.000 0.261 79 E C 1.310 177.989 176.600 0.132 0.000 1.070 79 E CA 0.334 56.831 56.400 0.163 0.000 0.931 79 E CB 1.043 30.760 29.700 0.028 0.000 0.954 79 E HN 0.805 nan 8.360 nan 0.000 0.439 80 A N 3.051 125.961 122.820 0.150 0.000 1.927 80 A HA -0.215 4.105 4.320 0.000 0.000 0.220 80 A C 2.076 179.696 177.584 0.060 0.000 1.185 80 A CA 2.141 54.235 52.037 0.096 0.000 0.639 80 A CB -1.051 18.001 19.000 0.086 0.000 0.820 80 A HN 0.780 nan 8.150 nan 0.000 0.451 81 G N -2.603 106.228 108.800 0.051 0.000 2.598 81 G HA2 0.314 4.274 3.960 0.000 0.000 0.215 81 G HA3 0.314 4.274 3.960 0.000 0.000 0.215 81 G C 1.183 176.092 174.900 0.016 0.000 1.131 81 G CA 0.962 46.079 45.100 0.029 0.000 0.785 81 G HN 1.756 nan 8.290 nan 0.000 0.539 82 G N -0.825 107.982 108.800 0.013 0.000 2.255 82 G HA2 -0.219 3.741 3.960 0.000 0.000 0.196 82 G HA3 -0.219 3.741 3.960 0.000 0.000 0.196 82 G C 0.483 175.364 174.900 -0.030 0.000 0.998 82 G CA 0.073 45.172 45.100 -0.002 0.000 0.656 82 G HN 0.609 nan 8.290 nan 0.000 0.490 83 R N 2.291 122.763 120.500 -0.047 0.000 2.401 83 R HA 0.389 4.730 4.340 0.000 0.000 0.299 83 R C -2.027 174.171 176.300 -0.169 0.000 1.064 83 R CA -1.087 54.962 56.100 -0.085 0.000 1.000 83 R CB 0.580 30.836 30.300 -0.072 0.000 0.973 83 R HN 0.171 nan 8.270 nan 0.000 0.438 84 P HA 0.138 nan 4.420 nan 0.000 0.272 84 P C -0.984 176.088 177.300 -0.380 0.000 1.230 84 P CA -0.067 62.886 63.100 -0.245 0.000 0.788 84 P CB 0.928 32.544 31.700 -0.141 0.000 0.949 85 R N 0.984 121.116 120.500 -0.614 0.000 2.774 85 R HA 0.603 4.944 4.340 0.000 0.000 0.272 85 R C -0.702 175.278 176.300 -0.532 0.000 1.000 85 R CA -1.014 54.655 56.100 -0.718 0.000 0.906 85 R CB 1.416 30.830 30.300 -1.477 0.000 1.227 85 R HN 0.472 nan 8.270 nan 0.000 0.468 86 L N 1.515 122.561 121.223 -0.295 0.000 2.341 86 L HA 0.579 4.920 4.340 0.000 0.000 0.278 86 L C 0.077 176.945 176.870 -0.002 0.000 1.005 86 L CA -0.754 53.955 54.840 -0.218 0.000 0.818 86 L CB 2.051 43.809 42.059 -0.502 0.000 1.259 86 L HN 0.344 nan 8.230 nan 0.000 0.418 87 R N 3.073 123.674 120.500 0.168 0.000 2.437 87 R HA 0.724 5.064 4.340 0.000 0.000 0.310 87 R C -1.329 175.022 176.300 0.086 0.000 0.955 87 R CA -0.553 55.678 56.100 0.220 0.000 0.851 87 R CB 1.812 32.294 30.300 0.303 0.000 1.161 87 R HN 0.469 nan 8.270 nan 0.000 0.446 88 V N 0.805 120.777 119.914 0.097 0.000 2.680 88 V HA 0.792 4.912 4.120 0.000 0.000 0.309 88 V C -0.422 175.726 176.094 0.090 0.000 1.052 88 V CA -0.406 61.933 62.300 0.065 0.000 0.908 88 V CB 1.605 33.470 31.823 0.070 0.000 1.001 88 V HN 0.977 nan 8.190 nan 0.000 0.431 89 T N 0.427 115.017 114.554 0.061 0.000 2.838 89 T HA 0.868 5.218 4.350 0.000 0.000 0.292 89 T C 0.825 175.548 174.700 0.038 0.000 1.113 89 T CA 0.265 62.396 62.100 0.053 0.000 1.008 89 T CB 1.151 70.043 68.868 0.041 0.000 1.259 89 T HN 2.448 nan 8.240 nan 0.000 0.520 90 G N 1.179 109.997 108.800 0.031 0.000 2.685 90 G HA2 -0.383 3.577 3.960 0.000 0.000 0.329 90 G HA3 -0.383 3.577 3.960 0.000 0.000 0.329 90 G C 1.121 176.029 174.900 0.014 0.000 1.271 90 G CA 1.276 46.386 45.100 0.018 0.000 1.003 90 G HN 1.238 nan 8.290 nan 0.000 0.549 91 T N 0.439 114.991 114.554 -0.003 0.000 2.803 91 T HA -0.009 4.342 4.350 0.000 0.000 0.269 91 T C 2.471 177.165 174.700 -0.009 0.000 1.052 91 T CA 2.234 64.325 62.100 -0.016 0.000 1.136 91 T CB -0.241 68.600 68.868 -0.045 0.000 0.864 91 T HN 0.433 nan 8.240 nan 0.000 0.467 92 V N 0.963 120.877 119.914 -0.000 0.000 2.500 92 V HA 0.085 4.206 4.120 0.000 0.000 0.243 92 V C 2.783 178.927 176.094 0.083 0.000 1.039 92 V CA 1.186 63.495 62.300 0.015 0.000 1.053 92 V CB -0.971 30.841 31.823 -0.019 0.000 0.695 92 V HN 0.453 nan 8.190 nan 0.000 0.463 93 A N 0.305 123.179 122.820 0.090 0.000 1.978 93 A HA -0.118 4.203 4.320 0.000 0.000 0.220 93 A C 2.371 180.011 177.584 0.092 0.000 1.170 93 A CA 2.074 54.187 52.037 0.127 0.000 0.636 93 A CB -0.618 18.446 19.000 0.106 0.000 0.810 93 A HN 0.549 nan 8.150 nan 0.000 0.448 94 A N -0.268 122.586 122.820 0.057 0.000 1.855 94 A HA -0.139 4.181 4.320 0.000 0.000 0.215 94 A C 2.235 179.845 177.584 0.042 0.000 1.191 94 A CA 1.655 53.715 52.037 0.038 0.000 0.613 94 A CB -0.540 18.473 19.000 0.020 0.000 0.829 94 A HN 0.538 nan 8.150 nan 0.000 0.442 95 R N -0.375 120.152 120.500 0.046 0.000 2.094 95 R HA -0.182 4.159 4.340 0.000 0.000 0.239 95 R C 2.354 178.703 176.300 0.080 0.000 1.137 95 R CA 1.719 57.850 56.100 0.051 0.000 0.943 95 R CB -0.510 29.817 30.300 0.046 0.000 0.850 95 R HN 0.450 nan 8.270 nan 0.000 0.433 96 A N 0.638 123.543 122.820 0.142 0.000 1.903 96 A HA -0.231 4.089 4.320 0.000 0.000 0.219 96 A C 2.386 179.994 177.584 0.041 0.000 1.191 96 A CA 2.185 54.316 52.037 0.157 0.000 0.638 96 A CB -1.029 18.158 19.000 0.312 0.000 0.823 96 A HN 0.595 nan 8.150 nan 0.000 0.451 97 A N 0.332 123.178 122.820 0.043 0.000 1.902 97 A HA -0.178 4.142 4.320 0.000 0.000 0.217 97 A C 2.022 179.606 177.584 0.000 0.000 1.181 97 A CA 1.765 53.808 52.037 0.010 0.000 0.623 97 A CB -0.626 18.385 19.000 0.018 0.000 0.818 97 A HN 0.805 nan 8.150 nan 0.000 0.443 98 E N -0.064 120.142 120.200 0.010 0.000 2.338 98 E HA -0.094 4.257 4.350 0.000 0.000 0.197 98 E C 1.616 178.215 176.600 -0.002 0.000 1.007 98 E CA 0.876 57.278 56.400 0.003 0.000 0.849 98 E CB -0.276 29.428 29.700 0.007 0.000 0.774 98 E HN 0.611 nan 8.360 nan 0.000 0.506 99 L N -0.014 121.207 121.223 -0.003 0.000 2.446 99 L HA 0.175 4.515 4.340 0.000 0.000 0.219 99 L C 1.374 178.222 176.870 -0.037 0.000 1.116 99 L CA 0.614 55.447 54.840 -0.013 0.000 0.844 99 L CB 0.096 42.154 42.059 -0.002 0.000 0.970 99 L HN 0.480 nan 8.230 nan 0.000 0.457 100 G N 0.748 109.518 108.800 -0.050 0.000 2.132 100 G HA2 -0.241 3.719 3.960 0.000 0.000 0.228 100 G HA3 -0.241 3.719 3.960 0.000 0.000 0.228 100 G C 0.136 174.963 174.900 -0.120 0.000 1.000 100 G CA 0.202 45.260 45.100 -0.069 0.000 0.693 100 G HN 0.179 nan 8.290 nan 0.000 0.515 101 V N -0.103 119.702 119.914 -0.182 0.000 2.508 101 V HA 0.701 4.821 4.120 0.000 0.000 0.281 101 V C 1.065 176.952 176.094 -0.344 0.000 1.041 101 V CA 1.000 63.096 62.300 -0.339 0.000 1.016 101 V CB 1.177 32.625 31.823 -0.625 0.000 0.984 101 V HN 1.416 nan 8.190 nan 0.000 0.478 102 A N 4.824 127.459 122.820 -0.310 0.000 2.288 102 A HA 0.563 4.883 4.320 0.000 0.000 0.216 102 A C 0.980 178.378 177.584 -0.310 0.000 1.199 102 A CA 0.587 52.477 52.037 -0.245 0.000 0.891 102 A CB 0.209 19.125 19.000 -0.141 0.000 0.923 102 A HN 1.102 nan 8.150 nan 0.000 0.500 103 S N -1.108 114.311 115.700 -0.469 0.000 2.584 103 S HA 0.488 4.959 4.470 0.000 0.000 0.280 103 S C -2.037 172.204 174.600 -0.599 0.000 1.162 103 S CA -0.589 57.337 58.200 -0.457 0.000 0.951 103 S CB 0.397 63.440 63.200 -0.262 0.000 1.108 103 S HN 0.352 nan 8.310 nan 0.000 0.464 104 W N 3.841 124.976 121.300 -0.276 0.000 2.512 104 W HA 0.602 5.262 4.660 0.000 0.000 0.335 104 W C 0.368 176.590 176.519 -0.496 0.000 1.088 104 W CA -0.689 56.508 57.345 -0.246 0.000 1.236 104 W CB 0.782 30.164 29.460 -0.129 0.000 1.307 104 W HN 0.512 nan 8.180 nan 0.000 0.567 105 H N 1.726 120.934 119.070 0.231 0.000 2.609 105 H HA 0.575 5.131 4.556 0.000 0.000 0.344 105 H C -1.047 174.328 175.328 0.078 0.000 1.040 105 H CA -0.785 55.328 56.048 0.108 0.000 1.216 105 H CB 2.187 31.983 29.762 0.057 0.000 1.529 105 H HN 0.300 nan 8.280 nan 0.000 0.519 106 V N 2.261 122.242 119.914 0.111 0.000 2.789 106 V HA 0.532 4.652 4.120 0.000 0.000 0.311 106 V C -0.849 175.245 176.094 0.001 0.000 1.073 106 V CA -0.351 61.966 62.300 0.029 0.000 0.921 106 V CB 2.234 34.028 31.823 -0.049 0.000 1.009 106 V HN 0.778 nan 8.190 nan 0.000 0.426 107 S N 6.185 121.881 115.700 -0.006 0.000 2.536 107 S HA 0.800 5.270 4.470 0.000 0.000 0.287 107 S C -1.444 173.141 174.600 -0.024 0.000 1.101 107 S CA -0.656 57.533 58.200 -0.018 0.000 0.950 107 S CB 1.419 64.612 63.200 -0.011 0.000 1.056 107 S HN 0.764 nan 8.310 nan 0.000 0.481 108 L N 3.278 124.488 121.223 -0.022 0.000 2.354 108 L HA 0.775 5.115 4.340 0.000 0.000 0.269 108 L C -0.362 176.510 176.870 0.004 0.000 1.005 108 L CA -0.654 54.182 54.840 -0.006 0.000 0.819 108 L CB 2.204 44.270 42.059 0.012 0.000 1.311 108 L HN 0.849 nan 8.230 nan 0.000 0.423 109 S N 0.752 116.467 115.700 0.025 0.000 2.556 109 S HA 0.813 5.283 4.470 0.000 0.000 0.271 109 S C -1.311 173.340 174.600 0.085 0.000 1.135 109 S CA -0.724 57.475 58.200 -0.002 0.000 0.858 109 S CB 2.256 65.434 63.200 -0.036 0.000 1.114 109 S HN 0.861 nan 8.310 nan 0.000 0.468 110 H N -0.806 118.243 119.070 -0.035 0.000 3.094 110 H HA 0.757 5.313 4.556 0.000 0.000 0.346 110 H C -1.511 173.803 175.328 -0.022 0.000 1.238 110 H CA -0.796 55.232 56.048 -0.032 0.000 1.209 110 H CB 0.789 30.527 29.762 -0.040 0.000 1.911 110 H HN 0.681 nan 8.280 nan 0.000 0.540 111 D N 1.258 121.700 120.400 0.070 0.000 2.650 111 D HA 0.458 5.098 4.640 0.000 0.000 0.255 111 D C 1.167 177.535 176.300 0.113 0.000 1.135 111 D CA -0.565 53.466 54.000 0.051 0.000 1.099 111 D CB 0.569 41.375 40.800 0.009 0.000 1.273 111 D HN 0.693 nan 8.370 nan 0.000 0.628 112 A N -0.827 122.038 122.820 0.075 0.000 2.019 112 A HA 0.136 4.456 4.320 0.000 0.000 0.219 112 A C 1.862 179.478 177.584 0.053 0.000 1.164 112 A CA 1.910 53.987 52.037 0.066 0.000 0.644 112 A CB -1.207 17.819 19.000 0.043 0.000 0.805 112 A HN 0.649 nan 8.150 nan 0.000 0.449 113 G N -1.547 107.281 108.800 0.046 0.000 2.762 113 G HA2 0.419 4.379 3.960 0.000 0.000 0.209 113 G HA3 0.419 4.379 3.960 0.000 0.000 0.209 113 G C 0.394 175.318 174.900 0.041 0.000 1.134 113 G CA 0.086 45.209 45.100 0.039 0.000 0.781 113 G HN 0.359 nan 8.290 nan 0.000 0.528 114 I N 0.723 121.319 120.570 0.043 0.000 2.582 114 I HA 0.624 4.794 4.170 0.000 0.000 0.292 114 I C -0.560 175.586 176.117 0.048 0.000 1.066 114 I CA -1.015 60.306 61.300 0.036 0.000 1.053 114 I CB 2.479 40.494 38.000 0.024 0.000 1.241 114 I HN 0.045 nan 8.210 nan 0.000 0.421 115 A N 4.171 127.005 122.820 0.024 0.000 2.374 115 A HA 0.931 5.252 4.320 0.000 0.000 0.317 115 A C -0.552 177.026 177.584 -0.010 0.000 1.094 115 A CA -0.447 51.603 52.037 0.022 0.000 0.765 115 A CB 1.727 20.695 19.000 -0.053 0.000 1.268 115 A HN 0.726 nan 8.150 nan 0.000 0.438 116 S N -0.121 115.576 115.700 -0.005 0.000 2.579 116 S HA 0.923 5.393 4.470 0.000 0.000 0.272 116 S C -0.684 173.896 174.600 -0.033 0.000 1.141 116 S CA -0.071 58.114 58.200 -0.026 0.000 0.843 116 S CB 1.633 64.824 63.200 -0.015 0.000 1.122 116 S HN 2.441 nan 8.310 nan 0.000 0.468 117 A N 0.511 123.303 122.820 -0.048 0.000 2.594 117 A HA 0.876 5.196 4.320 0.000 0.000 0.295 117 A C -1.329 176.233 177.584 -0.037 0.000 1.071 117 A CA -0.702 51.307 52.037 -0.047 0.000 0.685 117 A CB 1.597 20.553 19.000 -0.073 0.000 1.285 117 A HN 1.827 nan 8.150 nan 0.000 0.405 118 V N 1.450 121.351 119.914 -0.022 0.000 2.789 118 V HA 0.782 4.902 4.120 0.000 0.000 0.311 118 V C -1.352 174.751 176.094 0.014 0.000 1.073 118 V CA -0.431 61.866 62.300 -0.004 0.000 0.921 118 V CB 1.997 33.822 31.823 0.004 0.000 1.009 118 V HN 0.997 nan 8.190 nan 0.000 0.426 119 V N 7.247 127.182 119.914 0.036 0.000 2.638 119 V HA 0.576 4.696 4.120 0.000 0.000 0.306 119 V C -0.476 175.699 176.094 0.135 0.000 1.052 119 V CA -0.451 61.900 62.300 0.086 0.000 0.885 119 V CB 1.865 33.723 31.823 0.058 0.000 0.999 119 V HN 0.730 nan 8.190 nan 0.000 0.424 120 I N 3.757 124.445 120.570 0.196 0.000 2.389 120 I HA 0.690 4.860 4.170 0.000 0.000 0.288 120 I C 0.278 176.553 176.117 0.264 0.000 0.999 120 I CA -0.631 60.787 61.300 0.197 0.000 1.129 120 I CB 1.922 40.023 38.000 0.169 0.000 1.288 120 I HN 0.683 nan 8.210 nan 0.000 0.444 121 A N 6.603 129.540 122.820 0.195 0.000 2.274 121 A HA 0.612 4.932 4.320 0.000 0.000 0.309 121 A C -0.184 177.386 177.584 -0.023 0.000 1.226 121 A CA -0.399 51.669 52.037 0.051 0.000 0.853 121 A CB 0.489 19.516 19.000 0.045 0.000 1.146 121 A HN 0.831 nan 8.150 nan 0.000 0.518 122 E N 2.016 122.158 120.200 -0.096 0.000 2.320 122 E HA 0.840 5.190 4.350 0.000 0.000 0.264 122 E C -0.031 176.486 176.600 -0.138 0.000 0.923 122 E CA -0.808 55.554 56.400 -0.063 0.000 0.796 122 E CB 2.129 31.851 29.700 0.036 0.000 1.262 122 E HN 0.918 nan 8.360 nan 0.000 0.428 123 G N 0.000 108.747 108.800 -0.089 0.000 5.446 123 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 123 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 123 G CA 0.000 45.043 45.100 -0.095 0.000 0.502 123 G HN 0.000 nan 8.290 nan 0.000 0.925