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 3p4p_1_D DATA FIRST_RESID 0 DATA SEQUENCE MINPNPKRSD EPVFWGLFGA GGMWSAIIAP VMILLVGILL PLGLFPGDAL DATA SEQUENCE SYERVLAFAQ SFIGRVFLFL MIVLPLWCGL HRMHHAMHDL KIHVPAGKWV DATA SEQUENCE FYGLAAILTV VTLIGVVTI 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.303 176.300 0.005 0.000 1.140 0 M CA 0.000 55.303 55.300 0.005 0.000 0.988 0 M CB 0.000 32.602 32.600 0.004 0.000 1.302 1 I N 2.534 123.106 120.570 0.004 0.000 2.571 1 I HA 0.365 4.536 4.170 0.000 0.000 0.289 1 I C -1.150 174.969 176.117 0.004 0.000 1.115 1 I CA -0.714 60.588 61.300 0.003 0.000 1.045 1 I CB 1.834 39.835 38.000 0.001 0.000 1.238 1 I HN 0.390 nan 8.210 nan 0.000 0.424 2 N N 8.549 127.251 118.700 0.005 0.000 2.434 2 N HA 0.078 4.818 4.740 0.000 0.000 0.268 2 N C -1.436 174.076 175.510 0.003 0.000 1.256 2 N CA -1.007 52.046 53.050 0.005 0.000 0.914 2 N CB 1.235 39.727 38.487 0.008 0.000 1.088 2 N HN 0.381 nan 8.380 nan 0.000 0.478 3 P HA -0.115 nan 4.420 nan 0.000 0.215 3 P C 0.107 177.408 177.300 0.001 0.000 1.157 3 P CA 1.259 64.360 63.100 0.001 0.000 0.868 3 P CB 0.260 31.961 31.700 0.002 0.000 0.788 4 N N -0.038 118.663 118.700 0.002 0.000 2.914 4 N HA 0.187 4.927 4.740 0.000 0.000 0.304 4 N C -2.494 173.018 175.510 0.004 0.000 1.727 4 N CA -2.249 50.802 53.050 0.002 0.000 0.986 4 N CB -0.067 38.422 38.487 0.003 0.000 1.297 4 N HN -0.003 nan 8.380 nan 0.000 0.490 5 P HA 0.069 nan 4.420 nan 0.000 0.271 5 P C -0.584 176.718 177.300 0.003 0.000 1.218 5 P CA -0.122 62.980 63.100 0.004 0.000 0.780 5 P CB 0.946 32.647 31.700 0.000 0.000 0.901 6 K N 2.963 123.368 120.400 0.008 0.000 2.297 6 K HA 0.087 4.407 4.320 0.000 0.000 0.286 6 K C 0.380 176.982 176.600 0.002 0.000 1.053 6 K CA -0.609 55.683 56.287 0.008 0.000 0.940 6 K CB 0.394 32.905 32.500 0.018 0.000 1.019 6 K HN 0.400 nan 8.250 nan 0.000 0.475 7 R N 2.914 123.410 120.500 -0.005 0.000 2.504 7 R HA -0.111 4.229 4.340 0.000 0.000 0.302 7 R C -0.248 176.044 176.300 -0.013 0.000 0.893 7 R CA 0.452 56.543 56.100 -0.015 0.000 1.138 7 R CB 0.183 30.472 30.300 -0.019 0.000 0.880 7 R HN 0.566 nan 8.270 nan 0.000 0.415 8 S N 2.014 117.704 115.700 -0.017 0.000 2.592 8 S HA 0.021 4.492 4.470 0.000 0.000 0.271 8 S C 0.742 175.325 174.600 -0.029 0.000 1.326 8 S CA -0.497 57.699 58.200 -0.005 0.000 1.024 8 S CB 0.759 63.959 63.200 0.001 0.000 0.921 8 S HN 0.771 nan 8.310 nan 0.000 0.527 9 D N 2.398 122.782 120.400 -0.027 0.000 2.347 9 D HA -0.045 4.595 4.640 0.000 0.000 0.213 9 D C 1.051 177.253 176.300 -0.162 0.000 0.985 9 D CA 0.059 53.991 54.000 -0.114 0.000 0.879 9 D CB -0.058 40.679 40.800 -0.104 0.000 0.919 9 D HN 0.542 nan 8.370 nan 0.000 0.526 10 E N 1.097 121.297 120.200 -0.001 0.000 2.171 10 E HA -0.140 4.210 4.350 0.000 0.000 0.197 10 E C -0.588 176.064 176.600 0.087 0.000 0.997 10 E CA 0.884 57.359 56.400 0.126 0.000 0.810 10 E CB -1.206 28.593 29.700 0.164 0.000 0.738 10 E HN 0.340 nan 8.360 nan 0.000 0.467 11 P HA -0.127 nan 4.420 nan 0.000 0.218 11 P C 1.744 179.075 177.300 0.053 0.000 1.146 11 P CA 0.744 63.876 63.100 0.053 0.000 0.813 11 P CB 0.066 31.756 31.700 -0.017 0.000 0.778 12 V N -1.742 118.059 119.914 -0.187 0.000 2.323 12 V HA -0.191 3.929 4.120 0.000 0.000 0.244 12 V C 2.017 177.945 176.094 -0.277 0.000 1.041 12 V CA 1.705 63.797 62.300 -0.346 0.000 1.025 12 V CB -0.961 30.489 31.823 -0.621 0.000 0.656 12 V HN -0.067 nan 8.190 nan 0.000 0.451 13 F N -1.441 118.513 119.950 0.007 0.000 2.163 13 F HA -0.107 4.421 4.527 0.000 0.000 0.297 13 F C 2.096 177.926 175.800 0.050 0.000 1.094 13 F CA 1.123 59.146 58.000 0.038 0.000 1.290 13 F CB -1.148 37.936 39.000 0.141 0.000 1.017 13 F HN 0.294 nan 8.300 nan 0.000 0.483 14 W N 1.453 122.795 121.300 0.071 0.000 2.363 14 W HA -0.036 4.624 4.660 0.001 0.000 0.296 14 W C 2.452 179.057 176.519 0.144 0.000 1.212 14 W CA 1.938 59.316 57.345 0.055 0.000 1.260 14 W CB -0.809 28.720 29.460 0.115 0.000 1.131 14 W HN 0.042 nan 8.180 nan 0.000 0.530 15 G N 0.832 109.732 108.800 0.166 0.000 2.459 15 G HA2 -0.318 3.642 3.960 0.000 0.000 0.217 15 G HA3 -0.318 3.642 3.960 0.000 0.000 0.217 15 G C 1.522 176.330 174.900 -0.154 0.000 1.183 15 G CA 1.501 46.565 45.100 -0.060 0.000 0.776 15 G HN 0.321 nan 8.290 nan 0.000 0.552 16 L N -0.443 120.725 121.223 -0.093 0.000 2.013 16 L HA -0.099 4.241 4.340 0.000 0.000 0.212 16 L C 2.645 179.494 176.870 -0.035 0.000 1.073 16 L CA 1.707 56.478 54.840 -0.116 0.000 0.753 16 L CB -0.557 41.391 42.059 -0.185 0.000 0.890 16 L HN 0.341 nan 8.230 nan 0.000 0.432 17 F N 0.727 120.580 119.950 -0.161 0.000 2.293 17 F HA -0.037 4.490 4.527 0.000 0.000 0.300 17 F C 2.054 177.694 175.800 -0.266 0.000 1.086 17 F CA 1.158 59.058 58.000 -0.167 0.000 1.375 17 F CB -0.571 38.235 39.000 -0.324 0.000 1.045 17 F HN -0.057 nan 8.300 nan 0.000 0.516 18 G N 0.323 108.692 108.800 -0.719 0.000 2.414 18 G HA2 -0.190 3.771 3.960 0.000 0.000 0.215 18 G HA3 -0.190 3.771 3.960 0.000 0.000 0.215 18 G C 1.855 176.494 174.900 -0.435 0.000 1.188 18 G CA 0.820 45.456 45.100 -0.774 0.000 0.783 18 G HN 0.592 nan 8.290 nan 0.000 0.537 19 A N 0.867 123.519 122.820 -0.279 0.000 1.908 19 A HA 0.123 4.443 4.320 0.000 0.000 0.218 19 A C 2.699 180.233 177.584 -0.084 0.000 1.181 19 A CA 2.221 54.171 52.037 -0.144 0.000 0.627 19 A CB -1.110 17.818 19.000 -0.121 0.000 0.818 19 A HN 0.550 nan 8.150 nan 0.000 0.445 20 G N -0.799 107.938 108.800 -0.105 0.000 2.402 20 G HA2 0.063 4.023 3.960 0.000 0.000 0.216 20 G HA3 0.063 4.023 3.960 0.000 0.000 0.216 20 G C 1.517 176.407 174.900 -0.016 0.000 1.162 20 G CA 1.232 46.320 45.100 -0.020 0.000 0.777 20 G HN 0.708 nan 8.290 nan 0.000 0.539 21 G N 0.602 109.278 108.800 -0.207 0.000 2.418 21 G HA2 -0.186 3.774 3.960 0.000 0.000 0.217 21 G HA3 -0.186 3.774 3.960 0.000 0.000 0.217 21 G C 1.767 176.597 174.900 -0.117 0.000 1.158 21 G CA 1.271 46.234 45.100 -0.230 0.000 0.771 21 G HN 0.392 nan 8.290 nan 0.000 0.545 22 M N -0.374 119.153 119.600 -0.121 0.000 2.117 22 M HA 0.040 4.520 4.480 0.000 0.000 0.262 22 M C 2.169 178.479 176.300 0.017 0.000 1.065 22 M CA 1.340 56.604 55.300 -0.059 0.000 1.114 22 M CB -0.349 32.213 32.600 -0.062 0.000 1.361 22 M HN 0.469 nan 8.290 nan 0.000 0.408 23 W N 0.595 121.835 121.300 -0.101 0.000 2.354 23 W HA -0.219 4.441 4.660 0.000 0.000 0.315 23 W C 2.377 178.859 176.519 -0.060 0.000 1.206 23 W CA 2.459 59.761 57.345 -0.072 0.000 1.290 23 W CB -1.151 28.261 29.460 -0.080 0.000 1.152 23 W HN 0.483 nan 8.180 nan 0.000 0.489 24 S N 0.870 116.697 115.700 0.211 0.000 2.419 24 S HA -0.101 4.369 4.470 0.000 0.000 0.233 24 S C 2.058 176.651 174.600 -0.012 0.000 1.016 24 S CA 1.359 59.624 58.200 0.108 0.000 0.974 24 S CB -0.883 62.385 63.200 0.113 0.000 0.786 24 S HN 0.258 nan 8.310 nan 0.000 0.492 25 A N 2.062 124.861 122.820 -0.035 0.000 1.855 25 A HA 0.169 4.489 4.320 0.000 0.000 0.215 25 A C 2.229 179.758 177.584 -0.092 0.000 1.191 25 A CA 1.316 53.319 52.037 -0.055 0.000 0.613 25 A CB -0.705 18.261 19.000 -0.056 0.000 0.829 25 A HN 0.538 nan 8.150 nan 0.000 0.442 26 I N -1.078 119.406 120.570 -0.144 0.000 2.333 26 I HA -0.113 4.057 4.170 0.000 0.000 0.246 26 I C 2.001 177.980 176.117 -0.230 0.000 1.106 26 I CA 1.253 62.444 61.300 -0.182 0.000 1.411 26 I CB -0.039 37.830 38.000 -0.217 0.000 1.082 26 I HN 0.266 nan 8.210 nan 0.000 0.420 27 I N -0.504 119.856 120.570 -0.350 0.000 4.032 27 I HA 0.086 4.256 4.170 0.000 0.000 0.313 27 I C 2.521 178.536 176.117 -0.171 0.000 1.272 27 I CA 0.374 61.460 61.300 -0.357 0.000 1.307 27 I CB -0.057 37.491 38.000 -0.753 0.000 1.155 27 I HN 0.004 nan 8.210 nan 0.000 0.431 28 A N 2.192 124.943 122.820 -0.116 0.000 1.940 28 A HA -0.115 4.205 4.320 0.000 0.000 0.219 28 A C -0.207 177.377 177.584 -0.001 0.000 1.176 28 A CA 1.854 53.889 52.037 -0.003 0.000 0.631 28 A CB -1.788 17.232 19.000 0.033 0.000 0.814 28 A HN 0.252 nan 8.150 nan 0.000 0.446 29 P HA -0.099 nan 4.420 nan 0.000 0.216 29 P C 1.733 179.028 177.300 -0.008 0.000 1.153 29 P CA 1.144 64.236 63.100 -0.013 0.000 0.848 29 P CB -0.124 31.561 31.700 -0.024 0.000 0.787 30 V N -1.249 118.653 119.914 -0.019 0.000 2.548 30 V HA -0.186 3.935 4.120 0.000 0.000 0.249 30 V C 2.054 178.152 176.094 0.006 0.000 1.055 30 V CA 1.651 63.942 62.300 -0.015 0.000 1.065 30 V CB -0.926 30.877 31.823 -0.035 0.000 0.681 30 V HN -0.032 nan 8.190 nan 0.000 0.462 31 M N -0.468 119.153 119.600 0.034 0.000 2.099 31 M HA -0.090 4.390 4.480 0.000 0.000 0.262 31 M C 2.139 178.469 176.300 0.051 0.000 1.067 31 M CA 2.012 57.356 55.300 0.074 0.000 1.124 31 M CB -1.077 31.601 32.600 0.130 0.000 1.353 31 M HN 0.300 nan 8.290 nan 0.000 0.410 32 I N 0.069 120.662 120.570 0.039 0.000 2.226 32 I HA -0.308 3.862 4.170 0.000 0.000 0.245 32 I C 2.402 178.533 176.117 0.024 0.000 1.100 32 I CA 0.762 62.081 61.300 0.031 0.000 1.374 32 I CB -0.542 37.474 38.000 0.025 0.000 1.057 32 I HN 0.201 nan 8.210 nan 0.000 0.413 33 L N 0.754 121.987 121.223 0.017 0.000 1.989 33 L HA -0.223 4.117 4.340 0.000 0.000 0.211 33 L C 2.315 179.193 176.870 0.014 0.000 1.071 33 L CA 1.969 56.817 54.840 0.013 0.000 0.749 33 L CB -0.592 41.471 42.059 0.005 0.000 0.890 33 L HN 0.104 nan 8.230 nan 0.000 0.431 34 L N -1.680 119.546 121.223 0.005 0.000 1.961 34 L HA -0.219 4.121 4.340 0.000 0.000 0.210 34 L C 2.414 179.279 176.870 -0.009 0.000 1.072 34 L CA 1.559 56.392 54.840 -0.012 0.000 0.749 34 L CB -0.788 41.247 42.059 -0.040 0.000 0.889 34 L HN 0.114 nan 8.230 nan 0.000 0.432 35 V N -0.074 119.843 119.914 0.005 0.000 2.237 35 V HA -0.227 3.893 4.120 0.000 0.000 0.245 35 V C 2.418 178.523 176.094 0.019 0.000 1.046 35 V CA 2.214 64.519 62.300 0.009 0.000 1.007 35 V CB -1.168 30.673 31.823 0.031 0.000 0.638 35 V HN 0.605 nan 8.190 nan 0.000 0.445 36 G N -1.538 107.277 108.800 0.025 0.000 2.511 36 G HA2 -0.016 3.944 3.960 0.000 0.000 0.217 36 G HA3 -0.016 3.944 3.960 0.000 0.000 0.217 36 G C 1.324 176.244 174.900 0.033 0.000 1.133 36 G CA 0.749 45.866 45.100 0.029 0.000 0.792 36 G HN 0.495 nan 8.290 nan 0.000 0.539 37 I N -0.723 119.868 120.570 0.036 0.000 3.570 37 I HA 0.254 4.425 4.170 0.000 0.000 0.270 37 I C 2.334 178.489 176.117 0.064 0.000 1.162 37 I CA 0.150 61.475 61.300 0.042 0.000 1.413 37 I CB -0.150 37.869 38.000 0.032 0.000 1.437 37 I HN -0.028 nan 8.210 nan 0.000 0.457 38 L N 0.062 121.327 121.223 0.071 0.000 2.005 38 L HA -0.142 4.199 4.340 0.000 0.000 0.207 38 L C 2.545 179.542 176.870 0.212 0.000 1.072 38 L CA 1.193 56.111 54.840 0.130 0.000 0.744 38 L CB -0.767 41.364 42.059 0.119 0.000 0.895 38 L HN 0.263 nan 8.230 nan 0.000 0.433 39 L N 1.293 122.583 121.223 0.111 0.000 1.971 39 L HA -0.148 4.192 4.340 0.000 0.000 0.215 39 L C -0.432 176.558 176.870 0.200 0.000 1.072 39 L CA 2.290 57.184 54.840 0.090 0.000 0.758 39 L CB -1.670 40.365 42.059 -0.039 0.000 0.889 39 L HN 0.108 nan 8.230 nan 0.000 0.433 40 P HA -0.113 nan 4.420 nan 0.000 0.221 40 P C 1.609 178.973 177.300 0.107 0.000 1.150 40 P CA 1.374 64.538 63.100 0.107 0.000 0.800 40 P CB -0.119 31.622 31.700 0.068 0.000 0.787 41 L N -1.631 119.658 121.223 0.110 0.000 2.611 41 L HA 0.301 4.641 4.340 0.000 0.000 0.229 41 L C 1.389 178.295 176.870 0.060 0.000 1.137 41 L CA 0.394 55.278 54.840 0.073 0.000 0.901 41 L CB -1.129 40.963 42.059 0.054 0.000 1.098 41 L HN 0.079 nan 8.230 nan 0.000 0.456 42 G N 1.182 110.057 108.800 0.126 0.000 2.269 42 G HA2 -0.308 3.652 3.960 0.000 0.000 0.277 42 G HA3 -0.308 3.652 3.960 0.000 0.000 0.277 42 G C 0.531 175.300 174.900 -0.219 0.000 1.008 42 G CA 0.168 45.230 45.100 -0.063 0.000 0.774 42 G HN 0.403 nan 8.290 nan 0.000 0.511 43 L N 0.251 121.495 121.223 0.035 0.000 2.821 43 L HA 0.450 4.790 4.340 0.000 0.000 0.239 43 L C 0.500 177.449 176.870 0.131 0.000 1.391 43 L CA -0.384 54.470 54.840 0.023 0.000 1.231 43 L CB -0.866 41.225 42.059 0.053 0.000 1.598 43 L HN 0.381 nan 8.230 nan 0.000 0.428 44 F N -0.961 118.986 119.950 -0.004 0.000 2.588 44 F HA 0.759 5.286 4.527 0.000 0.000 0.310 44 F C -2.601 173.194 175.800 -0.007 0.000 1.082 44 F CA -2.938 55.056 58.000 -0.009 0.000 0.929 44 F CB 0.325 39.319 39.000 -0.011 0.000 1.254 44 F HN -0.144 nan 8.300 nan 0.000 0.455 45 P HA 0.325 nan 4.420 nan 0.000 0.271 45 P C 0.614 177.961 177.300 0.079 0.000 1.226 45 P CA 0.836 63.957 63.100 0.035 0.000 0.765 45 P CB 0.932 32.662 31.700 0.051 0.000 0.835 46 G N 4.398 113.189 108.800 -0.015 0.000 2.602 46 G HA2 -0.320 3.640 3.960 0.000 0.000 0.310 46 G HA3 -0.320 3.640 3.960 0.000 0.000 0.310 46 G C 0.136 175.105 174.900 0.115 0.000 1.183 46 G CA 0.737 45.853 45.100 0.027 0.000 0.979 46 G HN 0.545 nan 8.290 nan 0.000 0.545 47 D N 1.053 121.565 120.400 0.187 0.000 2.696 47 D HA 0.661 5.301 4.640 0.000 0.000 0.269 47 D C 1.702 178.137 176.300 0.224 0.000 1.319 47 D CA 1.107 55.254 54.000 0.245 0.000 0.826 47 D CB -0.030 40.852 40.800 0.137 0.000 1.086 47 D HN 0.698 nan 8.370 nan 0.000 0.481 48 A N -0.322 122.669 122.820 0.285 0.000 1.930 48 A HA 0.003 4.323 4.320 0.000 0.000 0.217 48 A C 1.409 178.902 177.584 -0.152 0.000 1.175 48 A CA 0.831 52.913 52.037 0.075 0.000 0.627 48 A CB -0.030 19.038 19.000 0.114 0.000 0.815 48 A HN 0.370 nan 8.150 nan 0.000 0.443 49 L N 0.850 121.794 121.223 -0.465 0.000 3.218 49 L HA 0.157 4.497 4.340 0.000 0.000 0.279 49 L C 0.404 177.053 176.870 -0.367 0.000 1.287 49 L CA -0.222 54.202 54.840 -0.692 0.000 1.024 49 L CB 0.170 41.391 42.059 -1.398 0.000 1.409 49 L HN 0.391 nan 8.230 nan 0.000 0.580 50 S N -1.778 113.888 115.700 -0.057 0.000 2.576 50 S HA -0.002 4.468 4.470 0.000 0.000 0.276 50 S C 1.105 175.760 174.600 0.093 0.000 1.339 50 S CA -0.349 57.914 58.200 0.105 0.000 1.039 50 S CB 0.873 64.165 63.200 0.154 0.000 0.902 50 S HN 0.376 nan 8.310 nan 0.000 0.516 51 Y N 2.347 122.666 120.300 0.031 0.000 2.096 51 Y HA -0.324 4.226 4.550 0.000 0.000 0.278 51 Y C 2.002 177.922 175.900 0.033 0.000 1.192 51 Y CA 2.539 60.657 58.100 0.030 0.000 1.143 51 Y CB -0.445 38.037 38.460 0.037 0.000 0.963 51 Y HN 0.814 nan 8.280 nan 0.000 0.505 52 E N -0.106 120.311 120.200 0.361 0.000 2.150 52 E HA -0.159 4.191 4.350 0.000 0.000 0.193 52 E C 2.269 178.920 176.600 0.086 0.000 0.985 52 E CA 1.292 57.856 56.400 0.274 0.000 0.814 52 E CB -0.232 29.602 29.700 0.224 0.000 0.752 52 E HN 0.450 nan 8.360 nan 0.000 0.466 53 R N 0.070 120.601 120.500 0.051 0.000 2.075 53 R HA -0.039 4.301 4.340 0.000 0.000 0.226 53 R C 2.032 178.337 176.300 0.008 0.000 1.114 53 R CA 0.750 56.864 56.100 0.023 0.000 0.972 53 R CB -0.053 30.251 30.300 0.007 0.000 0.869 53 R HN 0.054 nan 8.270 nan 0.000 0.437 54 V N 1.590 121.480 119.914 -0.041 0.000 2.231 54 V HA -0.303 3.817 4.120 0.000 0.000 0.248 54 V C 2.300 178.395 176.094 0.001 0.000 1.054 54 V CA 1.867 64.156 62.300 -0.018 0.000 1.015 54 V CB -0.593 31.165 31.823 -0.108 0.000 0.638 54 V HN 0.312 nan 8.190 nan 0.000 0.444 55 L N 0.363 121.505 121.223 -0.135 0.000 2.043 55 L HA -0.211 4.129 4.340 0.000 0.000 0.212 55 L C 2.506 179.367 176.870 -0.015 0.000 1.075 55 L CA 2.311 57.076 54.840 -0.126 0.000 0.752 55 L CB -0.815 41.126 42.059 -0.197 0.000 0.891 55 L HN 0.290 nan 8.230 nan 0.000 0.432 56 A N -1.179 121.658 122.820 0.028 0.000 1.883 56 A HA -0.294 4.026 4.320 0.000 0.000 0.217 56 A C 2.224 179.869 177.584 0.101 0.000 1.186 56 A CA 2.066 54.141 52.037 0.064 0.000 0.624 56 A CB -1.070 17.974 19.000 0.073 0.000 0.822 56 A HN 0.519 nan 8.150 nan 0.000 0.444 57 F N 0.845 120.780 119.950 -0.025 0.000 2.098 57 F HA 0.075 4.602 4.527 0.000 0.000 0.294 57 F C 2.547 178.350 175.800 0.005 0.000 1.107 57 F CA 0.994 58.983 58.000 -0.019 0.000 1.234 57 F CB -0.790 38.184 39.000 -0.043 0.000 1.002 57 F HN 0.250 nan 8.300 nan 0.000 0.472 58 A N 0.150 122.915 122.820 -0.092 0.000 1.903 58 A HA -0.303 4.017 4.320 0.000 0.000 0.219 58 A C 2.123 179.601 177.584 -0.177 0.000 1.191 58 A CA 2.255 54.179 52.037 -0.188 0.000 0.638 58 A CB -1.045 17.921 19.000 -0.057 0.000 0.823 58 A HN 0.661 nan 8.150 nan 0.000 0.451 59 Q N 0.353 120.101 119.800 -0.087 0.000 2.451 59 Q HA 0.047 4.387 4.340 0.000 0.000 0.206 59 Q C 0.704 176.690 176.000 -0.023 0.000 0.947 59 Q CA 0.340 56.120 55.803 -0.040 0.000 0.937 59 Q CB -0.042 28.691 28.738 -0.007 0.000 1.025 59 Q HN 0.797 nan 8.270 nan 0.000 0.511 60 S N -0.560 115.105 115.700 -0.057 0.000 2.593 60 S HA 0.032 4.502 4.470 0.000 0.000 0.269 60 S C 0.628 175.237 174.600 0.016 0.000 1.334 60 S CA -0.733 57.466 58.200 -0.002 0.000 1.015 60 S CB 0.591 63.794 63.200 0.005 0.000 0.912 60 S HN 0.247 nan 8.310 nan 0.000 0.541 61 F N 1.430 121.342 119.950 -0.065 0.000 2.134 61 F HA -0.060 4.468 4.527 0.000 0.000 0.299 61 F C 1.841 177.608 175.800 -0.056 0.000 1.097 61 F CA 1.021 58.988 58.000 -0.055 0.000 1.264 61 F CB -0.416 38.567 39.000 -0.028 0.000 1.001 61 F HN 0.594 nan 8.300 nan 0.000 0.479 62 I N 0.656 121.115 120.570 -0.184 0.000 2.142 62 I HA -0.197 3.973 4.170 0.000 0.000 0.240 62 I C 2.641 178.606 176.117 -0.253 0.000 1.078 62 I CA 1.790 62.948 61.300 -0.237 0.000 1.343 62 I CB -1.741 36.244 38.000 -0.024 0.000 1.046 62 I HN 0.278 nan 8.210 nan 0.000 0.405 63 G N 0.321 108.827 108.800 -0.490 0.000 2.469 63 G HA2 -0.293 3.667 3.960 0.000 0.000 0.219 63 G HA3 -0.293 3.667 3.960 0.000 0.000 0.219 63 G C 1.886 176.539 174.900 -0.413 0.000 1.150 63 G CA 0.667 45.144 45.100 -1.039 0.000 0.763 63 G HN 0.343 nan 8.290 nan 0.000 0.561 64 R N -0.568 119.774 120.500 -0.264 0.000 2.081 64 R HA -0.018 4.322 4.340 0.000 0.000 0.235 64 R C 2.715 178.966 176.300 -0.081 0.000 1.131 64 R CA 1.235 57.264 56.100 -0.119 0.000 0.960 64 R CB -0.386 29.898 30.300 -0.026 0.000 0.856 64 R HN 0.326 nan 8.270 nan 0.000 0.436 65 V N 0.206 120.013 119.914 -0.179 0.000 2.283 65 V HA -0.214 3.906 4.120 0.000 0.000 0.243 65 V C 1.855 177.964 176.094 0.025 0.000 1.039 65 V CA 1.676 63.903 62.300 -0.122 0.000 1.016 65 V CB -0.531 31.126 31.823 -0.276 0.000 0.650 65 V HN 0.234 nan 8.190 nan 0.000 0.449 66 F N 0.213 120.134 119.950 -0.048 0.000 2.120 66 F HA -0.227 4.300 4.527 0.000 0.000 0.300 66 F C 2.066 177.941 175.800 0.125 0.000 1.095 66 F CA 1.680 59.752 58.000 0.120 0.000 1.249 66 F CB -0.154 38.993 39.000 0.245 0.000 0.995 66 F HN 0.025 nan 8.300 nan 0.000 0.480 67 L N -0.604 120.687 121.223 0.113 0.000 2.093 67 L HA -0.180 4.160 4.340 0.000 0.000 0.208 67 L C 2.305 179.134 176.870 -0.069 0.000 1.085 67 L CA 1.536 56.398 54.840 0.037 0.000 0.755 67 L CB -1.924 40.185 42.059 0.085 0.000 0.904 67 L HN 0.273 nan 8.230 nan 0.000 0.435 68 F N 0.763 120.618 119.950 -0.158 0.000 2.026 68 F HA -0.255 4.272 4.527 0.000 0.000 0.296 68 F C 2.366 178.009 175.800 -0.263 0.000 1.133 68 F CA 1.678 59.580 58.000 -0.163 0.000 1.188 68 F CB -0.374 38.545 39.000 -0.135 0.000 0.968 68 F HN -0.049 nan 8.300 nan 0.000 0.476 69 L N -0.501 120.517 121.223 -0.342 0.000 2.079 69 L HA -0.255 4.085 4.340 0.000 0.000 0.210 69 L C 2.494 178.773 176.870 -0.985 0.000 1.081 69 L CA 1.524 55.911 54.840 -0.754 0.000 0.752 69 L CB -0.748 40.735 42.059 -0.960 0.000 0.896 69 L HN 0.325 nan 8.230 nan 0.000 0.433 70 M N -0.011 119.174 119.600 -0.692 0.000 2.159 70 M HA -0.175 4.306 4.480 0.000 0.000 0.263 70 M C 1.987 178.151 176.300 -0.227 0.000 1.063 70 M CA 1.842 56.961 55.300 -0.303 0.000 1.110 70 M CB -0.239 32.191 32.600 -0.283 0.000 1.374 70 M HN 0.106 nan 8.290 nan 0.000 0.411 71 I N -2.039 118.351 120.570 -0.299 0.000 2.296 71 I HA -0.175 3.995 4.170 0.000 0.000 0.242 71 I C 2.061 177.993 176.117 -0.308 0.000 1.087 71 I CA 0.589 61.742 61.300 -0.245 0.000 1.393 71 I CB -0.428 37.439 38.000 -0.221 0.000 1.093 71 I HN 0.015 nan 8.210 nan 0.000 0.421 72 V N 1.318 120.936 119.914 -0.494 0.000 2.323 72 V HA -0.224 3.896 4.120 0.000 0.000 0.244 72 V C 2.415 178.425 176.094 -0.139 0.000 1.041 72 V CA 1.556 63.606 62.300 -0.416 0.000 1.025 72 V CB -0.363 30.967 31.823 -0.822 0.000 0.656 72 V HN 0.321 nan 8.190 nan 0.000 0.451 73 L N -0.210 120.852 121.223 -0.269 0.000 2.012 73 L HA -0.132 4.208 4.340 0.000 0.000 0.210 73 L C -0.033 176.837 176.870 -0.001 0.000 1.073 73 L CA 1.796 56.556 54.840 -0.133 0.000 0.748 73 L CB -1.894 39.932 42.059 -0.389 0.000 0.891 73 L HN 0.355 nan 8.230 nan 0.000 0.431 74 P HA -0.147 nan 4.420 nan 0.000 0.222 74 P C 1.860 179.173 177.300 0.021 0.000 1.147 74 P CA 1.203 64.324 63.100 0.036 0.000 0.790 74 P CB 0.125 31.849 31.700 0.040 0.000 0.780 75 L N -2.987 118.203 121.223 -0.054 0.000 2.044 75 L HA -0.113 4.227 4.340 0.000 0.000 0.205 75 L C 2.323 179.109 176.870 -0.139 0.000 1.075 75 L CA 1.482 56.228 54.840 -0.156 0.000 0.747 75 L CB -0.859 41.008 42.059 -0.319 0.000 0.903 75 L HN 0.032 nan 8.230 nan 0.000 0.435 76 W N -0.988 120.336 121.300 0.039 0.000 2.333 76 W HA -0.282 4.378 4.660 0.000 0.000 0.316 76 W C 2.953 179.600 176.519 0.213 0.000 1.215 76 W CA 1.209 58.629 57.345 0.125 0.000 1.278 76 W CB -1.050 28.466 29.460 0.093 0.000 1.154 76 W HN 0.258 nan 8.180 nan 0.000 0.486 77 C N 0.812 120.359 119.300 0.412 0.000 2.413 77 C HA -0.127 4.333 4.460 0.000 0.000 0.277 77 C C 2.929 178.157 174.990 0.397 0.000 1.228 77 C CA 2.087 61.390 59.018 0.475 0.000 1.731 77 C CB -1.503 26.362 27.740 0.209 0.000 2.042 77 C HN 0.469 nan 8.230 nan 0.000 0.468 78 G N 0.117 109.040 108.800 0.205 0.000 2.446 78 G HA2 -0.151 3.809 3.960 0.000 0.000 0.217 78 G HA3 -0.151 3.809 3.960 0.000 0.000 0.217 78 G C 1.603 176.545 174.900 0.069 0.000 1.168 78 G CA 1.198 46.368 45.100 0.118 0.000 0.771 78 G HN 0.603 nan 8.290 nan 0.000 0.551 79 L N -0.886 120.352 121.223 0.025 0.000 2.209 79 L HA 0.123 4.463 4.340 0.000 0.000 0.207 79 L C 2.490 179.242 176.870 -0.197 0.000 1.094 79 L CA 0.823 55.614 54.840 -0.082 0.000 0.790 79 L CB -0.359 41.621 42.059 -0.132 0.000 0.932 79 L HN 0.328 nan 8.230 nan 0.000 0.447 80 H N 0.362 119.368 119.070 -0.107 0.000 2.422 80 H HA -0.112 4.444 4.556 0.000 0.000 0.298 80 H C 2.408 177.684 175.328 -0.088 0.000 1.098 80 H CA 1.562 57.572 56.048 -0.064 0.000 1.315 80 H CB 0.248 30.108 29.762 0.164 0.000 1.382 80 H HN 0.056 nan 8.280 nan 0.000 0.523 81 R N -0.447 120.068 120.500 0.025 0.000 2.090 81 R HA -0.064 4.276 4.340 0.000 0.000 0.228 81 R C 2.277 178.483 176.300 -0.158 0.000 1.110 81 R CA 1.570 57.657 56.100 -0.021 0.000 0.973 81 R CB -0.057 30.302 30.300 0.098 0.000 0.869 81 R HN 0.481 nan 8.270 nan 0.000 0.440 82 M N -0.987 118.454 119.600 -0.265 0.000 2.236 82 M HA -0.104 4.377 4.480 0.000 0.000 0.266 82 M C 2.151 177.961 176.300 -0.817 0.000 1.070 82 M CA 1.205 56.267 55.300 -0.397 0.000 1.137 82 M CB -0.593 31.845 32.600 -0.269 0.000 1.378 82 M HN 0.129 nan 8.290 nan 0.000 0.426 83 H N 0.672 118.928 119.070 -1.356 0.000 2.289 83 H HA -0.219 4.337 4.556 0.000 0.000 0.294 83 H C 1.635 176.488 175.328 -0.790 0.000 1.095 83 H CA 2.475 57.677 56.048 -1.409 0.000 1.256 83 H CB -0.553 28.485 29.762 -1.207 0.000 1.359 83 H HN 0.467 nan 8.280 nan 0.000 0.487 84 H N -0.928 117.765 119.070 -0.628 0.000 2.470 84 H HA 0.204 4.760 4.556 0.000 0.000 0.289 84 H C 2.229 177.385 175.328 -0.286 0.000 1.033 84 H CA 0.876 56.620 56.048 -0.506 0.000 1.331 84 H CB -0.009 29.481 29.762 -0.453 0.000 1.414 84 H HN 0.508 nan 8.280 nan 0.000 0.545 85 A N 0.846 123.572 122.820 -0.156 0.000 1.972 85 A HA -0.196 4.124 4.320 0.000 0.000 0.219 85 A C 1.936 179.467 177.584 -0.087 0.000 1.169 85 A CA 1.415 53.395 52.037 -0.095 0.000 0.635 85 A CB -0.294 18.654 19.000 -0.087 0.000 0.810 85 A HN 0.206 nan 8.150 nan 0.000 0.446 86 M N -0.775 118.750 119.600 -0.126 0.000 2.080 86 M HA -0.140 4.340 4.480 0.000 0.000 0.260 86 M C 2.075 178.319 176.300 -0.092 0.000 1.068 86 M CA 1.713 56.967 55.300 -0.078 0.000 1.109 86 M CB -1.911 30.677 32.600 -0.020 0.000 1.342 86 M HN 0.658 nan 8.290 nan 0.000 0.405 87 H N 0.490 119.451 119.070 -0.181 0.000 2.353 87 H HA -0.147 4.410 4.556 0.000 0.000 0.300 87 H C 1.166 176.423 175.328 -0.117 0.000 1.090 87 H CA 1.942 57.897 56.048 -0.156 0.000 1.327 87 H CB 0.115 29.782 29.762 -0.157 0.000 1.383 87 H HN 0.285 nan 8.280 nan 0.000 0.508 88 D N 0.360 120.791 120.400 0.052 0.000 2.149 88 D HA -0.063 4.577 4.640 0.000 0.000 0.201 88 D C 2.319 178.593 176.300 -0.044 0.000 0.972 88 D CA 0.503 54.517 54.000 0.023 0.000 0.835 88 D CB -0.183 40.627 40.800 0.017 0.000 0.966 88 D HN 0.349 nan 8.370 nan 0.000 0.476 89 L N -0.022 121.162 121.223 -0.065 0.000 2.554 89 L HA 0.087 4.427 4.340 0.000 0.000 0.226 89 L C 0.313 177.109 176.870 -0.123 0.000 1.137 89 L CA 0.171 54.966 54.840 -0.074 0.000 0.863 89 L CB -0.230 41.794 42.059 -0.058 0.000 0.985 89 L HN -0.042 nan 8.230 nan 0.000 0.451 90 K N 1.153 121.432 120.400 -0.203 0.000 3.239 90 K HA -0.158 4.162 4.320 0.000 0.000 0.270 90 K C -0.816 175.534 176.600 -0.416 0.000 1.049 90 K CA 0.226 56.313 56.287 -0.332 0.000 0.769 90 K CB -0.912 31.464 32.500 -0.206 0.000 1.305 90 K HN 0.089 nan 8.250 nan 0.000 0.469 91 I N 1.760 122.104 120.570 -0.376 0.000 2.362 91 I HA 0.171 4.341 4.170 0.000 0.000 0.289 91 I C 0.376 176.307 176.117 -0.309 0.000 0.994 91 I CA -0.549 60.584 61.300 -0.280 0.000 1.158 91 I CB 1.138 39.084 38.000 -0.090 0.000 1.315 91 I HN 0.127 nan 8.210 nan 0.000 0.451 92 H N 4.849 123.925 119.070 0.010 0.000 2.705 92 H HA 0.481 5.037 4.556 0.000 0.000 0.291 92 H C 0.073 175.430 175.328 0.048 0.000 1.085 92 H CA -0.541 55.523 56.048 0.027 0.000 1.357 92 H CB 1.089 30.858 29.762 0.013 0.000 1.419 92 H HN 0.386 nan 8.280 nan 0.000 0.462 93 V N 1.826 121.837 119.914 0.161 0.000 2.448 93 V HA 0.559 4.679 4.120 0.000 0.000 0.295 93 V C -2.615 173.562 176.094 0.138 0.000 1.025 93 V CA -2.608 59.771 62.300 0.132 0.000 0.859 93 V CB 1.646 33.556 31.823 0.145 0.000 0.988 93 V HN 0.489 nan 8.190 nan 0.000 0.431 94 P HA 0.449 nan 4.420 nan 0.000 0.271 94 P C 0.496 177.865 177.300 0.115 0.000 1.226 94 P CA 0.937 64.093 63.100 0.093 0.000 0.765 94 P CB 1.096 32.826 31.700 0.050 0.000 0.835 95 A N 3.541 126.466 122.820 0.174 0.000 2.745 95 A HA -0.178 4.142 4.320 0.000 0.000 0.296 95 A C 1.864 179.590 177.584 0.238 0.000 1.500 95 A CA 1.070 53.279 52.037 0.286 0.000 0.766 95 A CB -2.106 17.045 19.000 0.252 0.000 1.030 95 A HN 0.698 nan 8.150 nan 0.000 0.489 96 G N -0.551 108.369 108.800 0.201 0.000 2.469 96 G HA2 -0.296 3.664 3.960 0.000 0.000 0.220 96 G HA3 -0.296 3.664 3.960 0.000 0.000 0.220 96 G C 1.334 176.240 174.900 0.011 0.000 1.136 96 G CA 1.537 46.760 45.100 0.206 0.000 0.759 96 G HN 0.785 nan 8.290 nan 0.000 0.562 97 K N -0.675 119.683 120.400 -0.071 0.000 2.063 97 K HA -0.140 4.180 4.320 0.000 0.000 0.208 97 K C 2.200 178.698 176.600 -0.170 0.000 1.048 97 K CA 1.516 57.643 56.287 -0.267 0.000 0.928 97 K CB -0.256 32.178 32.500 -0.110 0.000 0.713 97 K HN 0.549 nan 8.250 nan 0.000 0.442 98 W N -0.367 120.942 121.300 0.016 0.000 2.409 98 W HA -0.119 4.541 4.660 0.000 0.000 0.299 98 W C 1.986 178.467 176.519 -0.063 0.000 1.203 98 W CA 0.328 57.683 57.345 0.017 0.000 1.298 98 W CB -0.620 28.852 29.460 0.020 0.000 1.127 98 W HN -0.148 nan 8.180 nan 0.000 0.528 99 V N 0.070 120.012 119.914 0.046 0.000 2.220 99 V HA -0.324 3.796 4.120 0.000 0.000 0.246 99 V C 1.919 177.813 176.094 -0.333 0.000 1.049 99 V CA 1.959 64.141 62.300 -0.196 0.000 1.003 99 V CB -0.918 30.669 31.823 -0.393 0.000 0.634 99 V HN 0.065 nan 8.190 nan 0.000 0.444 100 F N -1.289 118.457 119.950 -0.341 0.000 2.128 100 F HA -0.116 4.411 4.527 0.000 0.000 0.295 100 F C 2.252 177.713 175.800 -0.566 0.000 1.100 100 F CA 1.763 59.458 58.000 -0.507 0.000 1.260 100 F CB -0.642 37.922 39.000 -0.726 0.000 1.009 100 F HN 0.131 nan 8.300 nan 0.000 0.476 101 Y N -0.348 119.831 120.300 -0.202 0.000 2.439 101 Y HA -0.034 4.516 4.550 0.000 0.000 0.292 101 Y C 2.502 178.320 175.900 -0.137 0.000 1.130 101 Y CA 0.517 58.479 58.100 -0.230 0.000 1.254 101 Y CB -0.933 37.340 38.460 -0.312 0.000 1.000 101 Y HN 0.048 nan 8.280 nan 0.000 0.554 102 G N 0.170 108.985 108.800 0.025 0.000 2.404 102 G HA2 -0.243 3.718 3.960 0.000 0.000 0.215 102 G HA3 -0.243 3.718 3.960 0.000 0.000 0.215 102 G C 1.544 176.425 174.900 -0.033 0.000 1.174 102 G CA 0.798 45.936 45.100 0.063 0.000 0.780 102 G HN 0.287 nan 8.290 nan 0.000 0.537 103 L N 1.628 122.775 121.223 -0.127 0.000 2.043 103 L HA 0.027 4.367 4.340 0.000 0.000 0.212 103 L C 3.032 179.761 176.870 -0.235 0.000 1.075 103 L CA 2.176 56.914 54.840 -0.170 0.000 0.752 103 L CB -0.831 41.099 42.059 -0.215 0.000 0.891 103 L HN 0.255 nan 8.230 nan 0.000 0.432 104 A N -0.808 121.777 122.820 -0.391 0.000 1.902 104 A HA -0.076 4.244 4.320 0.000 0.000 0.217 104 A C 2.427 179.733 177.584 -0.462 0.000 1.181 104 A CA 1.832 53.406 52.037 -0.772 0.000 0.623 104 A CB -1.065 16.928 19.000 -1.678 0.000 0.818 104 A HN 0.565 nan 8.150 nan 0.000 0.443 105 A N -0.229 122.522 122.820 -0.115 0.000 1.929 105 A HA 0.020 4.341 4.320 0.000 0.000 0.216 105 A C 2.087 179.730 177.584 0.098 0.000 1.176 105 A CA 1.263 53.411 52.037 0.184 0.000 0.628 105 A CB -0.560 18.608 19.000 0.280 0.000 0.816 105 A HN 0.470 nan 8.150 nan 0.000 0.444 106 I N -0.115 120.471 120.570 0.027 0.000 2.091 106 I HA -0.321 3.849 4.170 0.000 0.000 0.239 106 I C 2.447 178.569 176.117 0.007 0.000 1.061 106 I CA 1.541 62.852 61.300 0.019 0.000 1.317 106 I CB -0.406 37.587 38.000 -0.012 0.000 1.031 106 I HN 0.299 nan 8.210 nan 0.000 0.401 107 L N -0.141 121.053 121.223 -0.050 0.000 2.042 107 L HA -0.227 4.113 4.340 0.000 0.000 0.210 107 L C 2.648 179.502 176.870 -0.026 0.000 1.076 107 L CA 1.731 56.533 54.840 -0.064 0.000 0.749 107 L CB -1.097 40.879 42.059 -0.138 0.000 0.893 107 L HN 0.319 nan 8.230 nan 0.000 0.432 108 T N -0.670 113.889 114.554 0.009 0.000 2.737 108 T HA -0.177 4.174 4.350 0.000 0.000 0.269 108 T C 1.954 176.780 174.700 0.210 0.000 1.040 108 T CA 1.389 63.557 62.100 0.114 0.000 1.142 108 T CB -0.259 68.810 68.868 0.336 0.000 0.861 108 T HN 0.076 nan 8.240 nan 0.000 0.456 109 V N 0.785 120.797 119.914 0.164 0.000 2.302 109 V HA -0.118 4.002 4.120 0.000 0.000 0.243 109 V C 2.635 178.804 176.094 0.125 0.000 1.036 109 V CA 1.017 63.411 62.300 0.156 0.000 1.020 109 V CB -0.602 31.291 31.823 0.118 0.000 0.657 109 V HN 0.289 nan 8.190 nan 0.000 0.453 110 V N 0.300 120.262 119.914 0.081 0.000 2.222 110 V HA -0.403 3.717 4.120 0.000 0.000 0.252 110 V C 2.574 178.718 176.094 0.083 0.000 1.060 110 V CA 3.003 65.339 62.300 0.060 0.000 1.027 110 V CB -1.419 30.420 31.823 0.026 0.000 0.644 110 V HN 0.650 nan 8.190 nan 0.000 0.448 111 T N 0.505 115.107 114.554 0.081 0.000 2.624 111 T HA -0.285 4.065 4.350 0.000 0.000 0.268 111 T C 1.852 176.716 174.700 0.274 0.000 1.041 111 T CA 2.116 64.280 62.100 0.107 0.000 1.159 111 T CB -0.547 68.298 68.868 -0.037 0.000 0.863 111 T HN 0.311 nan 8.240 nan 0.000 0.434 112 L N 1.167 122.641 121.223 0.419 0.000 1.997 112 L HA -0.105 4.235 4.340 0.000 0.000 0.216 112 L C 2.242 179.182 176.870 0.117 0.000 1.074 112 L CA 1.588 56.601 54.840 0.289 0.000 0.763 112 L CB -0.987 41.195 42.059 0.205 0.000 0.890 112 L HN 0.325 nan 8.230 nan 0.000 0.434 113 I N -0.460 120.170 120.570 0.100 0.000 2.151 113 I HA -0.305 3.865 4.170 0.000 0.000 0.243 113 I C 2.487 178.637 176.117 0.055 0.000 1.080 113 I CA 1.554 62.890 61.300 0.060 0.000 1.339 113 I CB -1.103 36.929 38.000 0.053 0.000 1.039 113 I HN 0.493 nan 8.210 nan 0.000 0.409 114 G N 0.457 109.298 108.800 0.068 0.000 2.440 114 G HA2 -0.238 3.722 3.960 0.000 0.000 0.218 114 G HA3 -0.238 3.722 3.960 0.000 0.000 0.218 114 G C 1.608 176.540 174.900 0.053 0.000 1.154 114 G CA 1.275 46.408 45.100 0.056 0.000 0.767 114 G HN 0.434 nan 8.290 nan 0.000 0.552 115 V N -0.034 119.925 119.914 0.076 0.000 3.541 115 V HA 0.118 4.238 4.120 0.000 0.000 0.267 115 V C 2.264 178.371 176.094 0.021 0.000 1.213 115 V CA 1.143 63.474 62.300 0.051 0.000 1.149 115 V CB -0.021 31.853 31.823 0.084 0.000 0.822 115 V HN 0.313 nan 8.190 nan 0.000 0.462 116 V N -0.837 119.087 119.914 0.017 0.000 3.649 116 V HA 0.306 4.426 4.120 0.000 0.000 0.275 116 V C 0.888 176.991 176.094 0.014 0.000 1.281 116 V CA 0.477 62.782 62.300 0.008 0.000 1.143 116 V CB -2.060 29.762 31.823 -0.003 0.000 0.892 116 V HN 1.086 nan 8.190 nan 0.000 0.441 117 T N -1.999 112.567 114.554 0.021 0.000 0.541 117 T HA -0.163 4.188 4.350 0.000 0.000 0.774 117 T C -0.642 174.072 174.700 0.023 0.000 0.992 117 T CA 0.138 62.251 62.100 0.021 0.000 4.077 117 T CB -0.858 68.021 68.868 0.018 0.000 2.303 117 T HN 0.610 nan 8.240 nan 0.000 0.398 118 I N 0.000 120.585 120.570 0.025 0.000 2.984 118 I HA 0.000 4.170 4.170 0.000 0.000 0.288 118 I CA 0.000 61.315 61.300 0.025 0.000 1.566 118 I CB 0.000 38.016 38.000 0.027 0.000 1.214 118 I HN 0.000 nan 8.210 nan 0.000 0.494