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 1kf6_1_P 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 0.000 176.302 176.300 0.004 0.000 1.140 0 M CA 0.000 55.302 55.300 0.004 0.000 0.988 0 M CB 0.000 32.602 32.600 0.004 0.000 1.302 1 I N 5.425 125.996 120.570 0.002 0.000 2.354 1 I HA 0.360 4.530 4.170 0.000 0.000 0.292 1 I C 0.538 176.655 176.117 0.001 0.000 0.989 1 I CA -0.396 60.905 61.300 0.002 0.000 1.188 1 I CB 1.442 39.442 38.000 0.000 0.000 1.342 1 I HN 0.555 nan 8.210 nan 0.000 0.457 2 N N 7.583 126.284 118.700 0.002 0.000 2.530 2 N HA 0.296 5.036 4.740 0.000 0.000 0.273 2 N C -2.523 172.986 175.510 -0.000 0.000 1.173 2 N CA -1.059 51.992 53.050 0.001 0.000 0.967 2 N CB 0.644 39.133 38.487 0.003 0.000 1.109 2 N HN 0.313 nan 8.380 nan 0.000 0.453 3 P HA -0.074 nan 4.420 nan 0.000 0.272 3 P C 0.122 177.420 177.300 -0.003 0.000 1.248 3 P CA -0.391 62.707 63.100 -0.003 0.000 0.799 3 P CB 0.244 31.942 31.700 -0.003 0.000 0.997 4 N N 0.835 119.532 118.700 -0.005 0.000 2.913 4 N HA -0.136 4.604 4.740 0.000 0.000 0.305 4 N C -1.683 173.824 175.510 -0.005 0.000 1.084 4 N CA 0.126 53.172 53.050 -0.006 0.000 0.811 4 N CB -0.471 38.012 38.487 -0.006 0.000 0.984 4 N HN 0.273 nan 8.380 nan 0.000 0.605 5 P HA 0.146 nan 4.420 nan 0.000 0.289 5 P C -0.509 176.788 177.300 -0.005 0.000 1.299 5 P CA -0.313 62.785 63.100 -0.003 0.000 0.766 5 P CB 0.623 32.321 31.700 -0.004 0.000 1.226 6 K N 0.263 120.662 120.400 -0.001 0.000 2.339 6 K HA 0.228 4.548 4.320 0.000 0.000 0.286 6 K C 0.859 177.455 176.600 -0.007 0.000 1.050 6 K CA -0.416 55.870 56.287 -0.001 0.000 0.956 6 K CB 0.670 33.173 32.500 0.006 0.000 0.990 6 K HN 0.320 nan 8.250 nan 0.000 0.475 7 R N 1.538 122.030 120.500 -0.013 0.000 2.861 7 R HA -0.006 4.334 4.340 0.000 0.000 0.268 7 R C -0.081 176.206 176.300 -0.021 0.000 1.027 7 R CA 0.253 56.339 56.100 -0.022 0.000 1.163 7 R CB 0.685 30.969 30.300 -0.027 0.000 1.060 7 R HN 0.665 nan 8.270 nan 0.000 0.483 8 S N -0.623 115.059 115.700 -0.031 0.000 2.681 8 S HA 0.213 4.683 4.470 0.000 0.000 0.299 8 S C -0.308 174.263 174.600 -0.048 0.000 1.113 8 S CA -0.592 57.593 58.200 -0.026 0.000 1.013 8 S CB 1.314 64.499 63.200 -0.024 0.000 1.076 8 S HN 0.721 nan 8.310 nan 0.000 0.534 9 D N 0.476 120.845 120.400 -0.052 0.000 2.433 9 D HA 0.127 4.768 4.640 0.000 0.000 0.211 9 D C 1.091 177.295 176.300 -0.160 0.000 1.114 9 D CA -0.087 53.839 54.000 -0.123 0.000 0.837 9 D CB -0.303 40.409 40.800 -0.147 0.000 0.984 9 D HN 0.539 nan 8.370 nan 0.000 0.505 10 E N 1.490 121.672 120.200 -0.030 0.000 2.169 10 E HA -0.166 4.184 4.350 0.000 0.000 0.202 10 E C -0.783 175.849 176.600 0.052 0.000 1.016 10 E CA 1.583 58.034 56.400 0.084 0.000 0.817 10 E CB -1.030 28.744 29.700 0.124 0.000 0.736 10 E HN 0.214 nan 8.360 nan 0.000 0.462 11 P HA -0.179 nan 4.420 nan 0.000 0.219 11 P C 0.977 178.299 177.300 0.038 0.000 1.144 11 P CA 1.076 64.197 63.100 0.035 0.000 0.806 11 P CB 0.095 31.770 31.700 -0.041 0.000 0.771 12 V N -2.305 117.506 119.914 -0.172 0.000 2.500 12 V HA -0.115 4.005 4.120 0.000 0.000 0.243 12 V C 1.932 177.896 176.094 -0.218 0.000 1.039 12 V CA 1.460 63.581 62.300 -0.297 0.000 1.053 12 V CB -1.140 30.331 31.823 -0.586 0.000 0.695 12 V HN -0.034 nan 8.190 nan 0.000 0.463 13 F N -1.090 118.808 119.950 -0.087 0.000 2.325 13 F HA -0.037 4.490 4.527 0.000 0.000 0.299 13 F C 2.085 177.802 175.800 -0.137 0.000 1.090 13 F CA 0.401 58.332 58.000 -0.116 0.000 1.392 13 F CB -0.868 38.062 39.000 -0.116 0.000 1.053 13 F HN 0.268 nan 8.300 nan 0.000 0.521 14 W N 1.119 122.406 121.300 -0.021 0.000 2.418 14 W HA 0.079 4.739 4.660 0.001 0.000 0.292 14 W C 2.377 178.970 176.519 0.123 0.000 1.213 14 W CA 1.667 59.037 57.345 0.040 0.000 1.283 14 W CB -0.714 28.798 29.460 0.088 0.000 1.119 14 W HN -0.000 nan 8.180 nan 0.000 0.542 15 G N 0.643 109.557 108.800 0.189 0.000 2.422 15 G HA2 -0.206 3.754 3.960 0.000 0.000 0.218 15 G HA3 -0.206 3.754 3.960 0.000 0.000 0.218 15 G C 1.481 176.323 174.900 -0.096 0.000 1.140 15 G CA 1.144 46.245 45.100 0.002 0.000 0.775 15 G HN 0.303 nan 8.290 nan 0.000 0.545 16 L N -0.624 120.569 121.223 -0.050 0.000 2.023 16 L HA 0.087 4.428 4.340 0.000 0.000 0.205 16 L C 2.550 179.425 176.870 0.008 0.000 1.073 16 L CA 1.118 55.913 54.840 -0.076 0.000 0.745 16 L CB -0.588 41.394 42.059 -0.129 0.000 0.900 16 L HN 0.284 nan 8.230 nan 0.000 0.435 17 F N 1.061 120.945 119.950 -0.109 0.000 2.236 17 F HA -0.190 4.337 4.527 0.000 0.000 0.302 17 F C 1.989 177.686 175.800 -0.172 0.000 1.073 17 F CA 1.457 59.402 58.000 -0.091 0.000 1.336 17 F CB -0.476 38.412 39.000 -0.187 0.000 1.040 17 F HN -0.009 nan 8.300 nan 0.000 0.507 18 G N 0.108 108.624 108.800 -0.474 0.000 2.464 18 G HA2 -0.201 3.759 3.960 0.000 0.000 0.214 18 G HA3 -0.201 3.759 3.960 0.000 0.000 0.214 18 G C 1.848 176.513 174.900 -0.392 0.000 1.218 18 G CA 0.903 45.615 45.100 -0.647 0.000 0.794 18 G HN 0.602 nan 8.290 nan 0.000 0.542 19 A N 0.852 123.531 122.820 -0.235 0.000 1.948 19 A HA 0.080 4.400 4.320 0.000 0.000 0.220 19 A C 2.619 180.169 177.584 -0.057 0.000 1.177 19 A CA 2.302 54.271 52.037 -0.114 0.000 0.636 19 A CB -1.132 17.818 19.000 -0.084 0.000 0.815 19 A HN 0.588 nan 8.150 nan 0.000 0.449 20 G N -0.563 108.189 108.800 -0.079 0.000 2.575 20 G HA2 0.016 3.976 3.960 0.000 0.000 0.215 20 G HA3 0.016 3.976 3.960 0.000 0.000 0.215 20 G C 1.636 176.522 174.900 -0.023 0.000 1.262 20 G CA 1.239 46.337 45.100 -0.003 0.000 0.807 20 G HN 0.798 nan 8.290 nan 0.000 0.567 21 G N 0.287 108.967 108.800 -0.200 0.000 2.507 21 G HA2 -0.276 3.684 3.960 0.000 0.000 0.221 21 G HA3 -0.276 3.684 3.960 0.000 0.000 0.221 21 G C 1.784 176.613 174.900 -0.118 0.000 1.119 21 G CA 1.634 46.610 45.100 -0.206 0.000 0.751 21 G HN 0.392 nan 8.290 nan 0.000 0.574 22 M N -0.418 119.114 119.600 -0.114 0.000 2.156 22 M HA 0.116 4.596 4.480 0.000 0.000 0.264 22 M C 2.114 178.425 176.300 0.019 0.000 1.067 22 M CA 0.976 56.239 55.300 -0.061 0.000 1.131 22 M CB -0.552 32.008 32.600 -0.065 0.000 1.368 22 M HN 0.487 nan 8.290 nan 0.000 0.416 23 W N 0.424 121.672 121.300 -0.087 0.000 2.381 23 W HA -0.133 4.527 4.660 0.000 0.000 0.301 23 W C 2.102 178.593 176.519 -0.046 0.000 1.205 23 W CA 2.135 59.448 57.345 -0.053 0.000 1.285 23 W CB -0.995 28.431 29.460 -0.056 0.000 1.133 23 W HN 0.481 nan 8.180 nan 0.000 0.521 24 S N 0.563 116.385 115.700 0.203 0.000 2.515 24 S HA 0.065 4.535 4.470 0.000 0.000 0.231 24 S C 1.894 176.481 174.600 -0.022 0.000 0.987 24 S CA 0.899 59.163 58.200 0.107 0.000 0.936 24 S CB -0.406 62.873 63.200 0.132 0.000 0.766 24 S HN 0.205 nan 8.310 nan 0.000 0.528 25 A N 1.353 124.141 122.820 -0.052 0.000 1.903 25 A HA 0.275 4.595 4.320 0.000 0.000 0.213 25 A C 1.924 179.446 177.584 -0.103 0.000 1.185 25 A CA 0.820 52.816 52.037 -0.067 0.000 0.628 25 A CB -0.487 18.473 19.000 -0.067 0.000 0.830 25 A HN 0.468 nan 8.150 nan 0.000 0.446 26 I N -0.246 120.229 120.570 -0.159 0.000 2.201 26 I HA -0.063 4.108 4.170 0.000 0.000 0.233 26 I C 2.017 177.989 176.117 -0.241 0.000 1.067 26 I CA 1.223 62.406 61.300 -0.195 0.000 1.354 26 I CB -0.541 37.316 38.000 -0.238 0.000 1.108 26 I HN 0.202 nan 8.210 nan 0.000 0.411 27 I N 0.468 120.787 120.570 -0.419 0.000 2.761 27 I HA -0.072 4.098 4.170 0.000 0.000 0.261 27 I C 2.405 178.409 176.117 -0.189 0.000 1.198 27 I CA 0.934 62.001 61.300 -0.389 0.000 1.482 27 I CB -0.722 36.798 38.000 -0.800 0.000 1.100 27 I HN 0.144 nan 8.210 nan 0.000 0.445 28 A N 2.150 124.886 122.820 -0.140 0.000 1.845 28 A HA -0.087 4.233 4.320 0.000 0.000 0.215 28 A C 0.340 177.918 177.584 -0.011 0.000 1.195 28 A CA 1.722 53.746 52.037 -0.022 0.000 0.616 28 A CB -2.098 16.910 19.000 0.014 0.000 0.832 28 A HN 0.291 nan 8.150 nan 0.000 0.443 29 P HA -0.171 nan 4.420 nan 0.000 0.216 29 P C 1.696 178.989 177.300 -0.012 0.000 1.154 29 P CA 1.856 64.946 63.100 -0.017 0.000 0.865 29 P CB -0.340 31.345 31.700 -0.026 0.000 0.789 30 V N -1.099 118.803 119.914 -0.021 0.000 2.626 30 V HA -0.164 3.956 4.120 0.000 0.000 0.252 30 V C 2.378 178.477 176.094 0.010 0.000 1.067 30 V CA 1.553 63.845 62.300 -0.013 0.000 1.081 30 V CB -0.988 30.818 31.823 -0.029 0.000 0.686 30 V HN -0.079 nan 8.190 nan 0.000 0.468 31 M N -0.550 119.069 119.600 0.033 0.000 2.156 31 M HA 0.009 4.489 4.480 0.000 0.000 0.264 31 M C 2.140 178.466 176.300 0.042 0.000 1.067 31 M CA 1.782 57.121 55.300 0.065 0.000 1.131 31 M CB -0.955 31.710 32.600 0.108 0.000 1.368 31 M HN 0.300 nan 8.290 nan 0.000 0.416 32 I N 0.107 120.695 120.570 0.030 0.000 2.335 32 I HA -0.296 3.874 4.170 0.000 0.000 0.251 32 I C 2.395 178.522 176.117 0.017 0.000 1.129 32 I CA 0.711 62.024 61.300 0.022 0.000 1.402 32 I CB -0.513 37.497 38.000 0.017 0.000 1.069 32 I HN 0.205 nan 8.210 nan 0.000 0.424 33 L N 0.906 122.137 121.223 0.012 0.000 1.948 33 L HA -0.203 4.137 4.340 0.000 0.000 0.212 33 L C 2.363 179.238 176.870 0.009 0.000 1.074 33 L CA 1.861 56.706 54.840 0.009 0.000 0.753 33 L CB -0.673 41.388 42.059 0.003 0.000 0.888 33 L HN 0.072 nan 8.230 nan 0.000 0.432 34 L N -1.259 119.966 121.223 0.003 0.000 1.951 34 L HA -0.323 4.017 4.340 0.000 0.000 0.222 34 L C 2.414 179.273 176.870 -0.018 0.000 1.078 34 L CA 2.063 56.895 54.840 -0.014 0.000 0.778 34 L CB -0.749 41.297 42.059 -0.023 0.000 0.893 34 L HN 0.185 nan 8.230 nan 0.000 0.436 35 V N -0.411 119.501 119.914 -0.003 0.000 2.295 35 V HA -0.208 3.912 4.120 0.000 0.000 0.246 35 V C 2.241 178.339 176.094 0.006 0.000 1.049 35 V CA 2.065 64.365 62.300 -0.001 0.000 1.024 35 V CB -0.926 30.910 31.823 0.022 0.000 0.648 35 V HN 0.643 nan 8.190 nan 0.000 0.447 36 G N -1.933 106.875 108.800 0.013 0.000 2.939 36 G HA2 0.182 4.142 3.960 0.000 0.000 0.210 36 G HA3 0.182 4.142 3.960 0.000 0.000 0.210 36 G C 1.241 176.153 174.900 0.019 0.000 1.160 36 G CA 0.273 45.383 45.100 0.016 0.000 0.770 36 G HN 0.486 nan 8.290 nan 0.000 0.543 37 I N -0.993 119.589 120.570 0.020 0.000 3.669 37 I HA 0.198 4.368 4.170 0.000 0.000 0.255 37 I C 2.232 178.373 176.117 0.041 0.000 1.144 37 I CA -0.047 61.269 61.300 0.026 0.000 1.447 37 I CB -0.114 37.900 38.000 0.022 0.000 1.622 37 I HN -0.053 nan 8.210 nan 0.000 0.435 38 L N 0.792 122.041 121.223 0.043 0.000 1.994 38 L HA -0.199 4.141 4.340 0.000 0.000 0.208 38 L C 2.628 179.567 176.870 0.116 0.000 1.071 38 L CA 1.231 56.119 54.840 0.080 0.000 0.745 38 L CB -0.654 41.449 42.059 0.074 0.000 0.892 38 L HN 0.292 nan 8.230 nan 0.000 0.431 39 L N 1.545 122.784 121.223 0.027 0.000 1.970 39 L HA -0.103 4.238 4.340 0.000 0.000 0.212 39 L C -0.425 176.486 176.870 0.069 0.000 1.071 39 L CA 2.150 56.974 54.840 -0.027 0.000 0.751 39 L CB -1.882 40.106 42.059 -0.118 0.000 0.889 39 L HN 0.107 nan 8.230 nan 0.000 0.432 40 P HA -0.145 nan 4.420 nan 0.000 0.231 40 P C 1.170 178.516 177.300 0.077 0.000 1.158 40 P CA 1.391 64.527 63.100 0.060 0.000 0.763 40 P CB -0.026 31.698 31.700 0.040 0.000 0.805 41 L N -2.332 118.950 121.223 0.099 0.000 3.016 41 L HA 0.372 4.712 4.340 0.000 0.000 0.267 41 L C 1.399 178.336 176.870 0.112 0.000 1.182 41 L CA 0.234 55.126 54.840 0.087 0.000 0.997 41 L CB -0.334 41.762 42.059 0.062 0.000 1.354 41 L HN -0.009 nan 8.230 nan 0.000 0.569 42 G N 1.387 110.319 108.800 0.218 0.000 2.212 42 G HA2 -0.312 3.648 3.960 0.000 0.000 0.267 42 G HA3 -0.312 3.648 3.960 0.000 0.000 0.267 42 G C 0.503 175.432 174.900 0.048 0.000 1.002 42 G CA 0.279 45.517 45.100 0.229 0.000 0.729 42 G HN 0.365 nan 8.290 nan 0.000 0.517 43 L N 0.316 121.636 121.223 0.162 0.000 2.650 43 L HA 0.494 4.835 4.340 0.000 0.000 0.239 43 L C 0.600 177.564 176.870 0.156 0.000 1.412 43 L CA -0.348 54.538 54.840 0.076 0.000 1.219 43 L CB -0.978 41.122 42.059 0.068 0.000 1.534 43 L HN 0.385 nan 8.230 nan 0.000 0.430 44 F N -0.867 119.070 119.950 -0.022 0.000 2.645 44 F HA 0.781 5.308 4.527 0.000 0.000 0.310 44 F C -2.730 173.052 175.800 -0.031 0.000 1.102 44 F CA -2.717 55.265 58.000 -0.030 0.000 0.952 44 F CB 0.450 39.428 39.000 -0.036 0.000 1.326 44 F HN -0.175 nan 8.300 nan 0.000 0.456 45 P HA 0.280 nan 4.420 nan 0.000 0.271 45 P C 0.662 177.913 177.300 -0.082 0.000 1.233 45 P CA 0.885 63.942 63.100 -0.072 0.000 0.764 45 P CB 0.756 32.465 31.700 0.014 0.000 0.825 46 G N 5.377 114.057 108.800 -0.199 0.000 2.690 46 G HA2 -0.362 3.598 3.960 0.000 0.000 0.334 46 G HA3 -0.362 3.598 3.960 0.000 0.000 0.334 46 G C 0.507 175.383 174.900 -0.040 0.000 1.250 46 G CA 1.027 46.051 45.100 -0.127 0.000 0.994 46 G HN 0.665 nan 8.290 nan 0.000 0.549 47 D N 1.153 121.614 120.400 0.103 0.000 2.363 47 D HA 0.549 5.189 4.640 0.000 0.000 0.214 47 D C 2.107 178.528 176.300 0.202 0.000 1.093 47 D CA 1.416 55.520 54.000 0.173 0.000 0.837 47 D CB -0.489 40.330 40.800 0.033 0.000 0.948 47 D HN 0.897 nan 8.370 nan 0.000 0.507 48 A N 0.860 123.843 122.820 0.272 0.000 1.971 48 A HA -0.137 4.183 4.320 0.000 0.000 0.222 48 A C 1.705 179.202 177.584 -0.145 0.000 1.182 48 A CA 1.008 53.099 52.037 0.090 0.000 0.649 48 A CB -0.627 18.462 19.000 0.148 0.000 0.818 48 A HN 0.407 nan 8.150 nan 0.000 0.458 49 L N 1.030 121.979 121.223 -0.456 0.000 3.084 49 L HA 0.181 4.521 4.340 0.000 0.000 0.238 49 L C 0.358 176.970 176.870 -0.430 0.000 1.327 49 L CA -0.243 54.171 54.840 -0.710 0.000 1.094 49 L CB -0.105 41.090 42.059 -1.440 0.000 1.477 49 L HN 0.420 nan 8.230 nan 0.000 0.514 50 S N -2.145 113.371 115.700 -0.307 0.000 2.578 50 S HA 0.269 4.739 4.470 0.000 0.000 0.283 50 S C 1.217 175.509 174.600 -0.514 0.000 1.195 50 S CA -0.736 57.144 58.200 -0.534 0.000 1.050 50 S CB 1.099 63.908 63.200 -0.652 0.000 1.012 50 S HN 0.364 nan 8.310 nan 0.000 0.511 51 Y N 1.080 121.398 120.300 0.031 0.000 2.038 51 Y HA -0.281 4.269 4.550 0.000 0.000 0.266 51 Y C 2.070 177.995 175.900 0.042 0.000 1.220 51 Y CA 2.021 60.141 58.100 0.034 0.000 1.107 51 Y CB -1.629 36.852 38.460 0.035 0.000 0.932 51 Y HN 0.725 nan 8.280 nan 0.000 0.500 52 E N 0.133 120.447 120.200 0.189 0.000 2.058 52 E HA -0.236 4.114 4.350 0.000 0.000 0.194 52 E C 2.398 179.037 176.600 0.066 0.000 0.997 52 E CA 1.405 57.914 56.400 0.182 0.000 0.801 52 E CB -0.269 29.560 29.700 0.216 0.000 0.746 52 E HN 0.472 nan 8.360 nan 0.000 0.450 53 R N 0.619 121.102 120.500 -0.028 0.000 2.075 53 R HA -0.126 4.214 4.340 0.000 0.000 0.232 53 R C 2.300 178.631 176.300 0.051 0.000 1.126 53 R CA 1.064 57.161 56.100 -0.004 0.000 0.963 53 R CB -0.143 30.120 30.300 -0.061 0.000 0.858 53 R HN 0.007 nan 8.270 nan 0.000 0.435 54 V N 1.112 121.042 119.914 0.027 0.000 2.261 54 V HA -0.251 3.869 4.120 0.000 0.000 0.246 54 V C 2.228 178.429 176.094 0.178 0.000 1.047 54 V CA 1.731 64.096 62.300 0.110 0.000 1.015 54 V CB -0.589 31.267 31.823 0.055 0.000 0.642 54 V HN 0.339 nan 8.190 nan 0.000 0.446 55 L N 0.838 122.137 121.223 0.127 0.000 2.046 55 L HA -0.096 4.244 4.340 0.000 0.000 0.208 55 L C 2.427 179.361 176.870 0.107 0.000 1.077 55 L CA 2.313 57.221 54.840 0.113 0.000 0.747 55 L CB -0.900 41.228 42.059 0.115 0.000 0.896 55 L HN 0.237 nan 8.230 nan 0.000 0.432 56 A N -1.239 121.654 122.820 0.121 0.000 1.972 56 A HA -0.234 4.086 4.320 0.000 0.000 0.219 56 A C 2.187 179.861 177.584 0.150 0.000 1.169 56 A CA 1.776 53.883 52.037 0.115 0.000 0.635 56 A CB -0.982 18.081 19.000 0.106 0.000 0.810 56 A HN 0.572 nan 8.150 nan 0.000 0.446 57 F N 0.769 120.738 119.950 0.031 0.000 2.118 57 F HA 0.183 4.710 4.527 0.000 0.000 0.293 57 F C 2.422 178.255 175.800 0.055 0.000 1.102 57 F CA 0.959 58.979 58.000 0.033 0.000 1.247 57 F CB -0.680 38.329 39.000 0.015 0.000 1.017 57 F HN 0.201 nan 8.300 nan 0.000 0.475 58 A N 0.103 122.846 122.820 -0.128 0.000 2.032 58 A HA -0.246 4.074 4.320 0.000 0.000 0.221 58 A C 2.056 179.546 177.584 -0.157 0.000 1.165 58 A CA 2.011 53.919 52.037 -0.214 0.000 0.645 58 A CB -0.854 18.146 19.000 0.001 0.000 0.807 58 A HN 0.687 nan 8.150 nan 0.000 0.453 59 Q N 0.269 120.028 119.800 -0.068 0.000 2.424 59 Q HA 0.053 4.394 4.340 0.000 0.000 0.204 59 Q C 0.727 176.716 176.000 -0.018 0.000 0.933 59 Q CA 0.376 56.164 55.803 -0.025 0.000 0.929 59 Q CB 0.083 28.832 28.738 0.018 0.000 1.037 59 Q HN 0.763 nan 8.270 nan 0.000 0.511 60 S N -0.598 115.070 115.700 -0.053 0.000 2.592 60 S HA 0.061 4.532 4.470 0.000 0.000 0.271 60 S C 0.666 175.275 174.600 0.015 0.000 1.326 60 S CA -0.784 57.421 58.200 0.008 0.000 1.024 60 S CB 0.697 63.913 63.200 0.026 0.000 0.921 60 S HN 0.256 nan 8.310 nan 0.000 0.527 61 F N 2.110 122.034 119.950 -0.043 0.000 2.091 61 F HA -0.168 4.359 4.527 0.000 0.000 0.299 61 F C 1.837 177.619 175.800 -0.030 0.000 1.103 61 F CA 1.781 59.761 58.000 -0.033 0.000 1.228 61 F CB -0.479 38.515 39.000 -0.010 0.000 0.984 61 F HN 0.743 nan 8.300 nan 0.000 0.477 62 I N -0.142 120.296 120.570 -0.220 0.000 2.252 62 I HA -0.134 4.036 4.170 0.000 0.000 0.245 62 I C 2.378 178.364 176.117 -0.220 0.000 1.102 62 I CA 1.815 62.960 61.300 -0.257 0.000 1.385 62 I CB -0.992 37.001 38.000 -0.013 0.000 1.064 62 I HN 0.240 nan 8.210 nan 0.000 0.414 63 G N 0.502 109.053 108.800 -0.413 0.000 2.443 63 G HA2 -0.193 3.767 3.960 0.000 0.000 0.219 63 G HA3 -0.193 3.767 3.960 0.000 0.000 0.219 63 G C 1.693 176.363 174.900 -0.383 0.000 1.131 63 G CA 0.370 44.934 45.100 -0.894 0.000 0.775 63 G HN 0.381 nan 8.290 nan 0.000 0.547 64 R N 0.013 120.354 120.500 -0.266 0.000 2.062 64 R HA 0.020 4.360 4.340 0.000 0.000 0.226 64 R C 2.837 179.082 176.300 -0.092 0.000 1.125 64 R CA 1.360 57.372 56.100 -0.146 0.000 0.966 64 R CB -0.711 29.523 30.300 -0.110 0.000 0.861 64 R HN 0.387 nan 8.270 nan 0.000 0.433 65 V N -0.747 119.060 119.914 -0.178 0.000 2.358 65 V HA -0.189 3.931 4.120 0.000 0.000 0.246 65 V C 2.006 178.128 176.094 0.048 0.000 1.047 65 V CA 1.566 63.809 62.300 -0.094 0.000 1.035 65 V CB -0.848 30.834 31.823 -0.235 0.000 0.658 65 V HN 0.189 nan 8.190 nan 0.000 0.452 66 F N 1.047 120.971 119.950 -0.045 0.000 2.134 66 F HA -0.043 4.484 4.527 0.000 0.000 0.299 66 F C 1.951 177.807 175.800 0.094 0.000 1.097 66 F CA 1.954 60.014 58.000 0.101 0.000 1.264 66 F CB -0.279 38.838 39.000 0.195 0.000 1.001 66 F HN 0.116 nan 8.300 nan 0.000 0.479 67 L N -1.145 120.053 121.223 -0.041 0.000 2.217 67 L HA -0.161 4.179 4.340 0.000 0.000 0.211 67 L C 2.301 179.095 176.870 -0.127 0.000 1.107 67 L CA 0.785 55.552 54.840 -0.121 0.000 0.783 67 L CB -0.693 41.371 42.059 0.008 0.000 0.919 67 L HN 0.235 nan 8.230 nan 0.000 0.442 68 F N 0.748 120.570 119.950 -0.213 0.000 2.098 68 F HA -0.170 4.357 4.527 0.000 0.000 0.294 68 F C 2.114 177.732 175.800 -0.303 0.000 1.107 68 F CA 1.508 59.389 58.000 -0.198 0.000 1.234 68 F CB -0.260 38.648 39.000 -0.153 0.000 1.002 68 F HN -0.152 nan 8.300 nan 0.000 0.472 69 L N -0.515 120.395 121.223 -0.521 0.000 2.046 69 L HA -0.235 4.105 4.340 0.000 0.000 0.208 69 L C 2.477 178.674 176.870 -1.122 0.000 1.077 69 L CA 1.439 55.718 54.840 -0.937 0.000 0.747 69 L CB -0.801 40.580 42.059 -1.131 0.000 0.896 69 L HN 0.248 nan 8.230 nan 0.000 0.432 70 M N -0.131 118.978 119.600 -0.819 0.000 2.279 70 M HA -0.148 4.332 4.480 0.000 0.000 0.264 70 M C 1.880 178.019 176.300 -0.270 0.000 1.062 70 M CA 1.789 56.869 55.300 -0.366 0.000 1.099 70 M CB -0.307 32.082 32.600 -0.353 0.000 1.394 70 M HN 0.143 nan 8.290 nan 0.000 0.426 71 I N -2.369 117.995 120.570 -0.344 0.000 2.556 71 I HA -0.102 4.068 4.170 0.000 0.000 0.251 71 I C 1.888 177.818 176.117 -0.311 0.000 1.105 71 I CA 0.262 61.410 61.300 -0.253 0.000 1.436 71 I CB -0.285 37.594 38.000 -0.201 0.000 1.139 71 I HN -0.040 nan 8.210 nan 0.000 0.438 72 V N 1.338 120.961 119.914 -0.485 0.000 2.302 72 V HA -0.192 3.928 4.120 0.000 0.000 0.243 72 V C 2.440 178.416 176.094 -0.197 0.000 1.036 72 V CA 1.389 63.440 62.300 -0.415 0.000 1.020 72 V CB -0.586 30.831 31.823 -0.676 0.000 0.657 72 V HN 0.305 nan 8.190 nan 0.000 0.453 73 L N 0.126 121.167 121.223 -0.305 0.000 1.997 73 L HA -0.182 4.158 4.340 0.000 0.000 0.216 73 L C 0.152 177.013 176.870 -0.014 0.000 1.074 73 L CA 2.115 56.865 54.840 -0.149 0.000 0.763 73 L CB -2.140 39.679 42.059 -0.400 0.000 0.890 73 L HN 0.369 nan 8.230 nan 0.000 0.434 74 P HA -0.178 nan 4.420 nan 0.000 0.216 74 P C 2.032 179.340 177.300 0.012 0.000 1.150 74 P CA 1.336 64.453 63.100 0.028 0.000 0.837 74 P CB 0.063 31.780 31.700 0.028 0.000 0.786 75 L N -2.400 118.777 121.223 -0.077 0.000 2.012 75 L HA -0.161 4.179 4.340 0.000 0.000 0.210 75 L C 2.389 179.179 176.870 -0.133 0.000 1.073 75 L CA 1.755 56.498 54.840 -0.163 0.000 0.748 75 L CB -0.770 41.098 42.059 -0.320 0.000 0.891 75 L HN 0.042 nan 8.230 nan 0.000 0.431 76 W N -1.332 119.974 121.300 0.010 0.000 2.374 76 W HA -0.251 4.409 4.660 0.000 0.000 0.288 76 W C 2.862 179.488 176.519 0.178 0.000 1.218 76 W CA 0.879 58.275 57.345 0.084 0.000 1.245 76 W CB -0.539 28.957 29.460 0.059 0.000 1.126 76 W HN 0.330 nan 8.180 nan 0.000 0.545 77 C N -0.037 119.480 119.300 0.363 0.000 2.500 77 C HA 0.114 4.574 4.460 0.000 0.000 0.279 77 C C 2.888 178.110 174.990 0.386 0.000 1.288 77 C CA 1.608 60.900 59.018 0.456 0.000 1.710 77 C CB -1.373 26.499 27.740 0.220 0.000 2.052 77 C HN 0.378 nan 8.230 nan 0.000 0.488 78 G N 0.822 109.734 108.800 0.187 0.000 2.418 78 G HA2 -0.104 3.857 3.960 0.000 0.000 0.217 78 G HA3 -0.104 3.857 3.960 0.000 0.000 0.217 78 G C 1.628 176.541 174.900 0.022 0.000 1.158 78 G CA 1.109 46.266 45.100 0.096 0.000 0.771 78 G HN 0.595 nan 8.290 nan 0.000 0.545 79 L N -0.431 120.781 121.223 -0.018 0.000 2.217 79 L HA 0.010 4.350 4.340 0.000 0.000 0.211 79 L C 2.563 179.288 176.870 -0.242 0.000 1.107 79 L CA 1.037 55.795 54.840 -0.136 0.000 0.783 79 L CB -0.459 41.514 42.059 -0.143 0.000 0.919 79 L HN 0.282 nan 8.230 nan 0.000 0.442 80 H N 0.995 120.001 119.070 -0.108 0.000 2.319 80 H HA -0.148 4.408 4.556 0.000 0.000 0.299 80 H C 2.380 177.652 175.328 -0.093 0.000 1.092 80 H CA 1.851 57.865 56.048 -0.058 0.000 1.302 80 H CB 0.106 29.973 29.762 0.173 0.000 1.373 80 H HN 0.112 nan 8.280 nan 0.000 0.497 81 R N -0.547 119.886 120.500 -0.111 0.000 2.120 81 R HA -0.093 4.247 4.340 0.000 0.000 0.234 81 R C 2.541 178.697 176.300 -0.240 0.000 1.123 81 R CA 1.636 57.632 56.100 -0.173 0.000 0.975 81 R CB -0.209 30.096 30.300 0.009 0.000 0.866 81 R HN 0.409 nan 8.270 nan 0.000 0.446 82 M N -0.513 118.887 119.600 -0.332 0.000 2.175 82 M HA -0.150 4.330 4.480 0.000 0.000 0.264 82 M C 2.261 178.116 176.300 -0.741 0.000 1.063 82 M CA 1.429 56.457 55.300 -0.454 0.000 1.119 82 M CB -0.370 31.971 32.600 -0.431 0.000 1.377 82 M HN 0.191 nan 8.290 nan 0.000 0.415 83 H N 0.288 118.625 119.070 -1.223 0.000 2.290 83 H HA -0.190 4.366 4.556 0.000 0.000 0.298 83 H C 1.908 176.911 175.328 -0.542 0.000 1.087 83 H CA 2.092 57.475 56.048 -1.108 0.000 1.291 83 H CB -0.419 28.776 29.762 -0.945 0.000 1.369 83 H HN 0.392 nan 8.280 nan 0.000 0.492 84 H N -0.560 118.165 119.070 -0.576 0.000 2.457 84 H HA 0.021 4.577 4.556 0.000 0.000 0.294 84 H C 2.228 177.410 175.328 -0.243 0.000 1.064 84 H CA 0.963 56.738 56.048 -0.456 0.000 1.330 84 H CB -0.325 29.166 29.762 -0.453 0.000 1.395 84 H HN 0.536 nan 8.280 nan 0.000 0.541 85 A N 1.307 124.051 122.820 -0.126 0.000 1.933 85 A HA -0.170 4.150 4.320 0.000 0.000 0.218 85 A C 2.397 179.962 177.584 -0.031 0.000 1.175 85 A CA 1.322 53.320 52.037 -0.066 0.000 0.628 85 A CB -0.326 18.622 19.000 -0.087 0.000 0.814 85 A HN 0.146 nan 8.150 nan 0.000 0.444 86 M N -0.663 118.908 119.600 -0.050 0.000 2.108 86 M HA -0.150 4.330 4.480 0.000 0.000 0.261 86 M C 2.048 178.369 176.300 0.036 0.000 1.066 86 M CA 1.701 57.018 55.300 0.029 0.000 1.107 86 M CB -1.791 30.880 32.600 0.117 0.000 1.356 86 M HN 0.676 nan 8.290 nan 0.000 0.406 87 H N 0.947 119.970 119.070 -0.078 0.000 2.276 87 H HA -0.133 4.423 4.556 0.000 0.000 0.301 87 H C 1.162 176.477 175.328 -0.022 0.000 1.073 87 H CA 1.975 57.992 56.048 -0.051 0.000 1.311 87 H CB -0.053 29.647 29.762 -0.105 0.000 1.379 87 H HN 0.258 nan 8.280 nan 0.000 0.494 88 D N 0.649 121.155 120.400 0.178 0.000 2.221 88 D HA -0.126 4.514 4.640 0.000 0.000 0.204 88 D C 2.272 178.583 176.300 0.020 0.000 0.982 88 D CA 0.581 54.646 54.000 0.108 0.000 0.857 88 D CB -0.214 40.629 40.800 0.071 0.000 0.934 88 D HN 0.381 nan 8.370 nan 0.000 0.475 89 L N -0.215 121.009 121.223 0.002 0.000 2.567 89 L HA 0.085 4.425 4.340 0.000 0.000 0.225 89 L C 0.209 177.055 176.870 -0.041 0.000 1.119 89 L CA 0.070 54.901 54.840 -0.015 0.000 0.871 89 L CB -0.020 42.035 42.059 -0.006 0.000 1.036 89 L HN -0.090 nan 8.230 nan 0.000 0.459 90 K N 1.102 121.461 120.400 -0.068 0.000 3.239 90 K HA -0.154 4.166 4.320 0.000 0.000 0.270 90 K C -0.591 175.961 176.600 -0.080 0.000 1.049 90 K CA 0.498 56.733 56.287 -0.087 0.000 0.769 90 K CB -1.791 30.657 32.500 -0.086 0.000 1.305 90 K HN 0.283 nan 8.250 nan 0.000 0.469 91 I N 1.461 122.018 120.570 -0.022 0.000 2.382 91 I HA 0.153 4.323 4.170 0.000 0.000 0.285 91 I C 0.604 176.793 176.117 0.119 0.000 1.007 91 I CA -0.768 60.529 61.300 -0.004 0.000 1.142 91 I CB 1.003 39.018 38.000 0.025 0.000 1.289 91 I HN 0.156 nan 8.210 nan 0.000 0.453 92 H N 5.453 124.529 119.070 0.010 0.000 2.975 92 H HA 0.256 4.812 4.556 0.000 0.000 0.303 92 H C -0.598 174.758 175.328 0.047 0.000 1.023 92 H CA -0.484 55.579 56.048 0.025 0.000 1.473 92 H CB 1.038 30.808 29.762 0.015 0.000 1.498 92 H HN 0.234 nan 8.280 nan 0.000 0.549 93 V N 6.833 126.857 119.914 0.184 0.000 2.439 93 V HA 0.122 4.242 4.120 0.000 0.000 0.277 93 V C -1.951 174.210 176.094 0.112 0.000 1.008 93 V CA -1.641 60.742 62.300 0.137 0.000 0.846 93 V CB 1.238 33.167 31.823 0.176 0.000 1.031 93 V HN 0.768 nan 8.190 nan 0.000 0.441 94 P HA 0.028 nan 4.420 nan 0.000 0.261 94 P C 0.626 177.971 177.300 0.075 0.000 1.173 94 P CA 1.114 64.251 63.100 0.062 0.000 0.760 94 P CB 0.797 32.516 31.700 0.031 0.000 0.783 95 A N 2.836 125.731 122.820 0.125 0.000 2.799 95 A HA -0.209 4.111 4.320 0.000 0.000 0.287 95 A C 1.804 179.506 177.584 0.197 0.000 1.484 95 A CA 1.401 53.575 52.037 0.228 0.000 0.813 95 A CB -2.371 16.724 19.000 0.159 0.000 1.009 95 A HN 0.768 nan 8.150 nan 0.000 0.545 96 G N -0.023 108.867 108.800 0.149 0.000 2.681 96 G HA2 -0.399 3.561 3.960 0.000 0.000 0.220 96 G HA3 -0.399 3.561 3.960 0.000 0.000 0.220 96 G C 1.478 176.301 174.900 -0.128 0.000 1.210 96 G CA 1.421 46.585 45.100 0.107 0.000 0.783 96 G HN 0.727 nan 8.290 nan 0.000 0.609 97 K N -0.186 120.116 120.400 -0.163 0.000 2.015 97 K HA -0.213 4.107 4.320 0.000 0.000 0.216 97 K C 2.235 178.745 176.600 -0.150 0.000 1.052 97 K CA 1.909 58.060 56.287 -0.226 0.000 0.937 97 K CB -0.522 31.922 32.500 -0.092 0.000 0.719 97 K HN 0.570 nan 8.250 nan 0.000 0.446 98 W N 1.075 122.386 121.300 0.018 0.000 2.318 98 W HA -0.222 4.438 4.660 0.000 0.000 0.313 98 W C 2.354 178.825 176.519 -0.080 0.000 1.221 98 W CA 0.848 58.200 57.345 0.013 0.000 1.266 98 W CB -1.045 28.418 29.460 0.005 0.000 1.150 98 W HN -0.160 nan 8.180 nan 0.000 0.496 99 V N 0.095 120.014 119.914 0.008 0.000 2.219 99 V HA -0.354 3.767 4.120 0.000 0.000 0.248 99 V C 1.875 177.753 176.094 -0.360 0.000 1.053 99 V CA 2.076 64.229 62.300 -0.246 0.000 1.009 99 V CB -1.307 30.205 31.823 -0.519 0.000 0.636 99 V HN 0.085 nan 8.190 nan 0.000 0.445 100 F N -1.093 118.673 119.950 -0.306 0.000 2.084 100 F HA -0.140 4.387 4.527 0.000 0.000 0.296 100 F C 2.385 177.893 175.800 -0.487 0.000 1.111 100 F CA 1.901 59.632 58.000 -0.448 0.000 1.224 100 F CB -0.758 37.854 39.000 -0.647 0.000 0.991 100 F HN 0.085 nan 8.300 nan 0.000 0.471 101 Y N -0.064 120.163 120.300 -0.120 0.000 2.373 101 Y HA -0.044 4.506 4.550 0.000 0.000 0.293 101 Y C 2.536 178.394 175.900 -0.070 0.000 1.129 101 Y CA 0.620 58.644 58.100 -0.128 0.000 1.226 101 Y CB -1.029 37.272 38.460 -0.264 0.000 1.000 101 Y HN 0.046 nan 8.280 nan 0.000 0.549 102 G N 0.225 109.061 108.800 0.059 0.000 2.414 102 G HA2 -0.258 3.703 3.960 0.000 0.000 0.215 102 G HA3 -0.258 3.703 3.960 0.000 0.000 0.215 102 G C 1.575 176.472 174.900 -0.004 0.000 1.188 102 G CA 0.938 46.096 45.100 0.096 0.000 0.783 102 G HN 0.303 nan 8.290 nan 0.000 0.537 103 L N 1.634 122.806 121.223 -0.086 0.000 2.043 103 L HA -0.036 4.304 4.340 0.000 0.000 0.212 103 L C 3.060 179.808 176.870 -0.203 0.000 1.075 103 L CA 2.346 57.108 54.840 -0.129 0.000 0.752 103 L CB -0.812 41.152 42.059 -0.158 0.000 0.891 103 L HN 0.263 nan 8.230 nan 0.000 0.432 104 A N -0.604 122.006 122.820 -0.350 0.000 1.883 104 A HA -0.145 4.175 4.320 0.000 0.000 0.217 104 A C 2.451 179.684 177.584 -0.585 0.000 1.186 104 A CA 2.117 53.719 52.037 -0.725 0.000 0.624 104 A CB -1.257 16.915 19.000 -1.381 0.000 0.822 104 A HN 0.607 nan 8.150 nan 0.000 0.444 105 A N -0.398 122.290 122.820 -0.219 0.000 1.969 105 A HA -0.022 4.298 4.320 0.000 0.000 0.218 105 A C 2.122 179.760 177.584 0.091 0.000 1.169 105 A CA 1.391 53.533 52.037 0.175 0.000 0.635 105 A CB -0.549 18.653 19.000 0.336 0.000 0.810 105 A HN 0.508 nan 8.150 nan 0.000 0.445 106 I N -0.373 120.207 120.570 0.017 0.000 2.113 106 I HA -0.272 3.898 4.170 0.000 0.000 0.238 106 I C 2.380 178.498 176.117 0.002 0.000 1.070 106 I CA 1.309 62.621 61.300 0.020 0.000 1.332 106 I CB -0.392 37.607 38.000 -0.002 0.000 1.044 106 I HN 0.288 nan 8.210 nan 0.000 0.402 107 L N 0.092 121.279 121.223 -0.060 0.000 2.081 107 L HA -0.244 4.097 4.340 0.000 0.000 0.212 107 L C 2.615 179.466 176.870 -0.032 0.000 1.080 107 L CA 1.679 56.477 54.840 -0.070 0.000 0.754 107 L CB -1.080 40.895 42.059 -0.139 0.000 0.893 107 L HN 0.319 nan 8.230 nan 0.000 0.433 108 T N -0.769 113.771 114.554 -0.023 0.000 2.746 108 T HA -0.150 4.200 4.350 0.000 0.000 0.267 108 T C 1.992 176.819 174.700 0.211 0.000 1.039 108 T CA 1.397 63.556 62.100 0.098 0.000 1.142 108 T CB -0.306 68.709 68.868 0.245 0.000 0.866 108 T HN 0.080 nan 8.240 nan 0.000 0.444 109 V N 1.182 121.188 119.914 0.153 0.000 2.270 109 V HA -0.157 3.963 4.120 0.000 0.000 0.245 109 V C 2.673 178.830 176.094 0.104 0.000 1.043 109 V CA 1.244 63.624 62.300 0.134 0.000 1.014 109 V CB -0.905 30.976 31.823 0.098 0.000 0.645 109 V HN 0.288 nan 8.190 nan 0.000 0.447 110 V N 0.269 120.224 119.914 0.069 0.000 2.218 110 V HA -0.390 3.730 4.120 0.000 0.000 0.251 110 V C 2.617 178.752 176.094 0.069 0.000 1.057 110 V CA 2.996 65.325 62.300 0.049 0.000 1.022 110 V CB -1.332 30.505 31.823 0.023 0.000 0.645 110 V HN 0.650 nan 8.190 nan 0.000 0.451 111 T N 0.419 115.024 114.554 0.085 0.000 2.685 111 T HA -0.277 4.073 4.350 0.000 0.000 0.268 111 T C 1.845 176.657 174.700 0.187 0.000 1.034 111 T CA 2.073 64.247 62.100 0.122 0.000 1.149 111 T CB -0.505 68.427 68.868 0.106 0.000 0.860 111 T HN 0.305 nan 8.240 nan 0.000 0.449 112 L N 0.921 122.286 121.223 0.236 0.000 2.043 112 L HA -0.060 4.280 4.340 0.000 0.000 0.212 112 L C 2.147 179.024 176.870 0.011 0.000 1.075 112 L CA 1.549 56.442 54.840 0.088 0.000 0.752 112 L CB -0.751 41.342 42.059 0.057 0.000 0.891 112 L HN 0.318 nan 8.230 nan 0.000 0.432 113 I N -0.694 119.898 120.570 0.035 0.000 2.142 113 I HA -0.220 3.950 4.170 0.000 0.000 0.240 113 I C 2.539 178.666 176.117 0.017 0.000 1.078 113 I CA 1.347 62.657 61.300 0.017 0.000 1.343 113 I CB -1.190 36.823 38.000 0.023 0.000 1.046 113 I HN 0.416 nan 8.210 nan 0.000 0.405 114 G N 0.182 109.001 108.800 0.032 0.000 2.476 114 G HA2 -0.274 3.686 3.960 0.000 0.000 0.218 114 G HA3 -0.274 3.686 3.960 0.000 0.000 0.218 114 G C 1.752 176.665 174.900 0.022 0.000 1.164 114 G CA 1.151 46.268 45.100 0.029 0.000 0.768 114 G HN 0.317 nan 8.290 nan 0.000 0.560 115 V N 1.148 121.078 119.914 0.027 0.000 2.970 115 V HA -0.055 4.065 4.120 0.000 0.000 0.260 115 V C 2.742 178.824 176.094 -0.020 0.000 1.100 115 V CA 1.767 64.071 62.300 0.005 0.000 1.122 115 V CB 0.164 32.001 31.823 0.023 0.000 0.721 115 V HN 0.359 nan 8.190 nan 0.000 0.483 116 V N -4.134 115.766 119.914 -0.024 0.000 3.471 116 V HA 0.063 4.183 4.120 0.000 0.000 0.258 116 V C 2.023 178.113 176.094 -0.006 0.000 1.192 116 V CA 1.469 63.755 62.300 -0.023 0.000 1.116 116 V CB -0.364 31.438 31.823 -0.035 0.000 0.792 116 V HN 0.420 nan 8.190 nan 0.000 0.459 117 T N 0.735 115.289 114.554 -0.000 0.000 2.739 117 T HA 0.180 4.530 4.350 0.000 0.000 0.249 117 T C 1.035 175.740 174.700 0.008 0.000 1.050 117 T CA 1.061 63.164 62.100 0.005 0.000 1.165 117 T CB -0.202 68.671 68.868 0.009 0.000 0.872 117 T HN 0.390 nan 8.240 nan 0.000 0.411 118 I N 0.000 120.576 120.570 0.011 0.000 2.984 118 I HA 0.000 4.170 4.170 0.000 0.000 0.288 118 I CA 0.000 61.309 61.300 0.014 0.000 1.566 118 I CB 0.000 38.007 38.000 0.011 0.000 1.214 118 I HN 0.000 nan 8.210 nan 0.000 0.494