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 3gou_1_D DATA FIRST_RESID 1 DATA SEQUENCE VHLTAEEKSL VSGLWGKVNV DEVGGEALGR LLIVYPWTQR FFDSFGDLST DATA SEQUENCE PDAVMSNAKV KAHGKKVLNS FSDGLKNLDN LKGTFAKLSE LHCDKLHVDP DATA SEQUENCE ENFKLLGNVL VCVLAHHFGK EFTPQVQAAY QKVVAGVANA LAHKYH 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.137 176.094 0.071 0.000 1.182 1 V CA 0.000 62.330 62.300 0.050 0.000 1.235 1 V CB 0.000 31.835 31.823 0.020 0.000 1.184 2 H N 3.829 122.886 119.070 -0.021 0.000 2.329 2 H HA 0.373 4.913 4.556 -0.027 0.000 0.306 2 H C 1.181 176.489 175.328 -0.034 0.000 1.062 2 H CA 2.058 58.092 56.048 -0.025 0.000 1.364 2 H CB 0.141 29.891 29.762 -0.019 0.000 1.409 2 H HN 0.551 nan 8.280 nan 0.000 0.519 3 L N 2.372 123.582 121.223 -0.022 0.000 3.790 3 L HA -0.220 4.104 4.340 -0.027 0.000 0.602 3 L C -0.048 176.723 176.870 -0.165 0.000 1.172 3 L CA 0.416 55.193 54.840 -0.105 0.000 0.901 3 L CB -1.760 40.219 42.059 -0.133 0.000 1.342 3 L HN 0.595 nan 8.230 nan 0.000 0.820 4 T N -1.224 113.277 114.554 -0.088 0.000 2.781 4 T HA 0.048 4.382 4.350 -0.027 0.000 0.270 4 T C 1.698 176.346 174.700 -0.087 0.000 1.022 4 T CA 0.313 62.367 62.100 -0.077 0.000 1.144 4 T CB 1.044 69.909 68.868 -0.006 0.000 1.039 4 T HN 0.753 nan 8.240 nan 0.000 0.494 5 A N 2.305 125.072 122.820 -0.089 0.000 2.096 5 A HA -0.286 4.018 4.320 -0.027 0.000 0.225 5 A C 2.310 179.866 177.584 -0.047 0.000 1.192 5 A CA 2.440 54.438 52.037 -0.066 0.000 0.679 5 A CB -0.950 18.022 19.000 -0.047 0.000 0.821 5 A HN 1.033 nan 8.150 nan 0.000 0.484 6 E N -0.968 119.210 120.200 -0.037 0.000 2.060 6 E HA -0.121 4.213 4.350 -0.027 0.000 0.189 6 E C 1.979 178.558 176.600 -0.035 0.000 0.974 6 E CA 0.774 57.158 56.400 -0.027 0.000 0.808 6 E CB -0.070 29.620 29.700 -0.016 0.000 0.768 6 E HN 0.778 nan 8.360 nan 0.000 0.453 7 E N 0.666 120.839 120.200 -0.046 0.000 2.077 7 E HA -0.174 4.160 4.350 -0.027 0.000 0.193 7 E C 2.103 178.648 176.600 -0.091 0.000 0.989 7 E CA 0.935 57.299 56.400 -0.061 0.000 0.800 7 E CB 0.097 29.760 29.700 -0.062 0.000 0.746 7 E HN 0.130 nan 8.360 nan 0.000 0.452 8 K N 0.223 120.565 120.400 -0.098 0.000 2.063 8 K HA -0.105 4.198 4.320 -0.027 0.000 0.208 8 K C 2.336 178.890 176.600 -0.078 0.000 1.048 8 K CA 1.135 57.356 56.287 -0.109 0.000 0.928 8 K CB -0.147 32.291 32.500 -0.104 0.000 0.713 8 K HN -0.075 nan 8.250 nan 0.000 0.442 9 S N 0.731 116.402 115.700 -0.049 0.000 2.461 9 S HA -0.014 4.440 4.470 -0.027 0.000 0.228 9 S C 1.574 176.171 174.600 -0.004 0.000 1.005 9 S CA 0.350 58.538 58.200 -0.021 0.000 0.942 9 S CB -0.004 63.188 63.200 -0.013 0.000 0.776 9 S HN 0.100 nan 8.310 nan 0.000 0.514 10 L N 1.055 122.269 121.223 -0.015 0.000 2.275 10 L HA 0.059 4.383 4.340 -0.027 0.000 0.215 10 L C 1.909 178.806 176.870 0.045 0.000 1.119 10 L CA 1.243 56.088 54.840 0.008 0.000 0.790 10 L CB -0.499 41.554 42.059 -0.010 0.000 0.919 10 L HN 0.160 nan 8.230 nan 0.000 0.443 11 V N -1.609 118.289 119.914 -0.027 0.000 2.492 11 V HA -0.098 4.006 4.120 -0.027 0.000 0.241 11 V C 2.370 178.523 176.094 0.098 0.000 1.041 11 V CA 1.292 63.538 62.300 -0.090 0.000 1.057 11 V CB -0.072 31.495 31.823 -0.427 0.000 0.711 11 V HN 0.598 nan 8.190 nan 0.000 0.468 12 S N 0.727 116.460 115.700 0.056 0.000 2.428 12 S HA -0.032 4.422 4.470 -0.027 0.000 0.230 12 S C 2.118 176.813 174.600 0.157 0.000 1.014 12 S CA 1.039 59.322 58.200 0.139 0.000 0.957 12 S CB -0.748 62.497 63.200 0.076 0.000 0.784 12 S HN 0.515 nan 8.310 nan 0.000 0.499 13 G N 2.974 111.835 108.800 0.101 0.000 2.631 13 G HA2 -0.223 3.721 3.960 -0.027 0.000 0.219 13 G HA3 -0.223 3.721 3.960 -0.027 0.000 0.219 13 G C 1.364 176.318 174.900 0.089 0.000 1.214 13 G CA 1.190 46.339 45.100 0.081 0.000 0.785 13 G HN 0.418 nan 8.290 nan 0.000 0.596 14 L N -0.645 120.633 121.223 0.093 0.000 2.056 14 L HA 0.024 4.348 4.340 -0.027 0.000 0.207 14 L C 2.408 179.305 176.870 0.046 0.000 1.078 14 L CA 1.510 56.311 54.840 -0.065 0.000 0.749 14 L CB -0.708 41.348 42.059 -0.005 0.000 0.901 14 L HN 0.558 nan 8.230 nan 0.000 0.433 15 W N 0.587 121.939 121.300 0.086 0.000 2.800 15 W HA -0.057 4.587 4.660 -0.028 0.000 0.249 15 W C 1.823 178.416 176.519 0.124 0.000 1.294 15 W CA 0.873 58.303 57.345 0.141 0.000 1.402 15 W CB -0.061 29.504 29.460 0.175 0.000 1.126 15 W HN 0.231 nan 8.180 nan 0.000 0.652 16 G N 1.249 110.190 108.800 0.236 0.000 2.422 16 G HA2 -0.291 3.653 3.960 -0.027 0.000 0.218 16 G HA3 -0.291 3.653 3.960 -0.027 0.000 0.218 16 G C 1.225 176.185 174.900 0.100 0.000 1.146 16 G CA 0.841 46.034 45.100 0.155 0.000 0.769 16 G HN 0.371 nan 8.290 nan 0.000 0.547 17 K N 0.408 120.890 120.400 0.138 0.000 2.576 17 K HA 0.498 4.802 4.320 -0.027 0.000 0.209 17 K C -0.256 176.478 176.600 0.224 0.000 1.049 17 K CA -0.467 55.921 56.287 0.168 0.000 1.140 17 K CB 0.997 33.639 32.500 0.237 0.000 0.871 17 K HN 0.058 nan 8.250 nan 0.000 0.479 18 V N 2.323 122.272 119.914 0.058 0.000 2.811 18 V HA -0.028 4.076 4.120 -0.027 0.000 0.302 18 V C 0.348 176.348 176.094 -0.157 0.000 1.063 18 V CA -0.564 61.672 62.300 -0.107 0.000 1.088 18 V CB 0.999 32.410 31.823 -0.686 0.000 0.982 18 V HN 0.444 nan 8.190 nan 0.000 0.485 19 N N 3.339 121.954 118.700 -0.142 0.000 2.868 19 N HA 0.072 4.796 4.740 -0.027 0.000 0.252 19 N C 0.932 176.373 175.510 -0.115 0.000 1.130 19 N CA 0.077 53.067 53.050 -0.100 0.000 1.026 19 N CB 0.905 39.360 38.487 -0.053 0.000 1.335 19 N HN 0.537 nan 8.380 nan 0.000 0.516 20 V N 0.313 120.158 119.914 -0.116 0.000 2.428 20 V HA -0.252 3.852 4.120 -0.027 0.000 0.255 20 V C 1.270 177.340 176.094 -0.040 0.000 1.080 20 V CA 1.910 64.162 62.300 -0.080 0.000 1.083 20 V CB -0.294 31.514 31.823 -0.026 0.000 0.665 20 V HN 0.330 nan 8.190 nan 0.000 0.461 21 D N 0.186 120.567 120.400 -0.031 0.000 2.149 21 D HA -0.070 4.554 4.640 -0.027 0.000 0.201 21 D C 2.250 178.541 176.300 -0.014 0.000 0.972 21 D CA 1.899 55.891 54.000 -0.014 0.000 0.835 21 D CB 0.012 40.805 40.800 -0.012 0.000 0.966 21 D HN 0.722 nan 8.370 nan 0.000 0.476 22 E N -0.501 119.688 120.200 -0.018 0.000 2.340 22 E HA 0.054 4.388 4.350 -0.027 0.000 0.198 22 E C 2.105 178.688 176.600 -0.029 0.000 0.961 22 E CA -0.135 56.267 56.400 0.003 0.000 0.905 22 E CB 0.695 30.419 29.700 0.039 0.000 0.884 22 E HN -0.079 nan 8.360 nan 0.000 0.491 23 V N 0.809 120.660 119.914 -0.104 0.000 2.307 23 V HA -0.181 3.923 4.120 -0.027 0.000 0.245 23 V C 2.222 178.216 176.094 -0.166 0.000 1.045 23 V CA 2.234 64.386 62.300 -0.247 0.000 1.024 23 V CB -0.680 30.925 31.823 -0.363 0.000 0.651 23 V HN 0.433 nan 8.190 nan 0.000 0.449 24 G N -0.314 108.428 108.800 -0.096 0.000 2.421 24 G HA2 -0.159 3.785 3.960 -0.027 0.000 0.216 24 G HA3 -0.159 3.785 3.960 -0.027 0.000 0.216 24 G C 1.600 176.484 174.900 -0.027 0.000 1.171 24 G CA 0.888 45.961 45.100 -0.046 0.000 0.775 24 G HN 0.595 nan 8.290 nan 0.000 0.543 25 G N -0.016 108.776 108.800 -0.014 0.000 2.443 25 G HA2 -0.065 3.879 3.960 -0.027 0.000 0.219 25 G HA3 -0.065 3.879 3.960 -0.027 0.000 0.219 25 G C 1.511 176.400 174.900 -0.018 0.000 1.131 25 G CA 1.012 46.115 45.100 0.006 0.000 0.775 25 G HN 0.520 nan 8.290 nan 0.000 0.547 26 E N 0.135 120.311 120.200 -0.040 0.000 2.072 26 E HA 0.043 4.377 4.350 -0.027 0.000 0.190 26 E C 2.796 179.355 176.600 -0.069 0.000 0.982 26 E CA 0.751 57.122 56.400 -0.048 0.000 0.803 26 E CB -0.090 29.578 29.700 -0.052 0.000 0.755 26 E HN 0.353 nan 8.360 nan 0.000 0.453 27 A N 1.317 124.085 122.820 -0.087 0.000 1.897 27 A HA -0.111 4.193 4.320 -0.027 0.000 0.215 27 A C 2.151 179.711 177.584 -0.039 0.000 1.181 27 A CA 0.654 52.645 52.037 -0.076 0.000 0.620 27 A CB -0.572 18.367 19.000 -0.101 0.000 0.821 27 A HN 0.366 nan 8.150 nan 0.000 0.443 28 L N -0.318 120.887 121.223 -0.029 0.000 2.131 28 L HA -0.123 4.201 4.340 -0.027 0.000 0.210 28 L C 2.288 179.106 176.870 -0.086 0.000 1.092 28 L CA 1.944 56.764 54.840 -0.033 0.000 0.759 28 L CB -0.955 41.103 42.059 -0.002 0.000 0.903 28 L HN 0.452 nan 8.230 nan 0.000 0.435 29 G N -0.811 107.948 108.800 -0.069 0.000 2.430 29 G HA2 -0.181 3.763 3.960 -0.027 0.000 0.216 29 G HA3 -0.181 3.763 3.960 -0.027 0.000 0.216 29 G C 1.687 176.540 174.900 -0.078 0.000 1.146 29 G CA 0.001 45.056 45.100 -0.075 0.000 0.793 29 G HN 0.304 nan 8.290 nan 0.000 0.537 30 R N -0.681 119.777 120.500 -0.070 0.000 2.161 30 R HA 0.146 4.469 4.340 -0.027 0.000 0.213 30 R C 2.366 178.626 176.300 -0.068 0.000 1.055 30 R CA 0.405 56.458 56.100 -0.079 0.000 0.996 30 R CB -0.333 29.918 30.300 -0.081 0.000 0.901 30 R HN 0.362 nan 8.270 nan 0.000 0.456 31 L N 1.369 122.577 121.223 -0.025 0.000 1.994 31 L HA -0.154 4.170 4.340 -0.027 0.000 0.208 31 L C 1.964 178.820 176.870 -0.024 0.000 1.071 31 L CA 1.717 56.587 54.840 0.049 0.000 0.745 31 L CB -0.410 41.681 42.059 0.053 0.000 0.892 31 L HN 0.085 nan 8.230 nan 0.000 0.431 32 L N -0.964 120.209 121.223 -0.084 0.000 2.079 32 L HA -0.243 4.081 4.340 -0.027 0.000 0.210 32 L C 2.539 179.340 176.870 -0.115 0.000 1.081 32 L CA 1.528 56.303 54.840 -0.108 0.000 0.752 32 L CB -0.600 41.370 42.059 -0.148 0.000 0.896 32 L HN 0.321 nan 8.230 nan 0.000 0.433 33 I N -0.835 119.664 120.570 -0.117 0.000 2.233 33 I HA -0.205 3.949 4.170 -0.027 0.000 0.243 33 I C 2.284 178.284 176.117 -0.195 0.000 1.093 33 I CA 0.934 62.159 61.300 -0.126 0.000 1.380 33 I CB -0.103 37.833 38.000 -0.107 0.000 1.067 33 I HN -0.001 nan 8.210 nan 0.000 0.413 34 V N -0.811 118.927 119.914 -0.293 0.000 2.719 34 V HA -0.163 3.941 4.120 -0.027 0.000 0.252 34 V C 0.224 175.806 176.094 -0.854 0.000 1.065 34 V CA 1.142 63.101 62.300 -0.568 0.000 1.086 34 V CB -0.667 30.730 31.823 -0.709 0.000 0.700 34 V HN 0.338 nan 8.190 nan 0.000 0.467 35 Y N 0.030 120.122 120.300 -0.346 0.000 2.562 35 Y HA 0.389 4.922 4.550 -0.028 0.000 0.363 35 Y C -1.664 173.743 175.900 -0.822 0.000 0.991 35 Y CA -2.665 54.948 58.100 -0.812 0.000 1.121 35 Y CB 0.295 38.034 38.460 -1.201 0.000 1.159 35 Y HN 0.125 nan 8.280 nan 0.000 0.651 36 P HA -0.236 nan 4.420 nan 0.000 0.219 36 P C 1.225 178.542 177.300 0.027 0.000 1.144 36 P CA 1.700 64.762 63.100 -0.063 0.000 0.806 36 P CB -0.123 31.598 31.700 0.035 0.000 0.771 37 W N 1.110 122.477 121.300 0.112 0.000 2.632 37 W HA -0.040 4.601 4.660 -0.033 0.000 0.248 37 W C 1.230 177.816 176.519 0.111 0.000 1.259 37 W CA 1.339 58.731 57.345 0.080 0.000 1.288 37 W CB -2.196 27.307 29.460 0.073 0.000 1.136 37 W HN -0.007 nan 8.180 nan 0.000 0.640 38 T N -2.229 112.252 114.554 -0.121 0.000 3.107 38 T HA 0.051 4.385 4.350 -0.027 0.000 0.249 38 T C 1.359 176.282 174.700 0.371 0.000 1.096 38 T CA 0.551 62.746 62.100 0.158 0.000 1.012 38 T CB -0.304 68.583 68.868 0.032 0.000 0.977 38 T HN 0.464 nan 8.240 nan 0.000 0.527 39 Q N 0.592 120.510 119.800 0.198 0.000 2.451 39 Q HA 0.180 4.504 4.340 -0.027 0.000 0.206 39 Q C 2.252 178.305 176.000 0.088 0.000 0.947 39 Q CA 0.140 56.088 55.803 0.241 0.000 0.937 39 Q CB -0.140 28.663 28.738 0.110 0.000 1.025 39 Q HN 0.581 nan 8.270 nan 0.000 0.511 40 R N 0.822 121.262 120.500 -0.099 0.000 2.117 40 R HA -0.164 4.160 4.340 -0.027 0.000 0.243 40 R C 1.022 177.043 176.300 -0.465 0.000 1.143 40 R CA 1.549 57.442 56.100 -0.345 0.000 0.968 40 R CB -0.138 29.822 30.300 -0.567 0.000 0.863 40 R HN 0.207 nan 8.270 nan 0.000 0.444 41 F N -0.958 118.861 119.950 -0.219 0.000 2.780 41 F HA 0.150 4.668 4.527 -0.015 0.000 0.299 41 F C 0.311 175.592 175.800 -0.864 0.000 1.146 41 F CA 0.083 57.741 58.000 -0.570 0.000 1.428 41 F CB 0.385 38.916 39.000 -0.783 0.000 1.115 41 F HN -0.072 nan 8.300 nan 0.000 0.583 42 F N -0.714 119.190 119.950 -0.078 0.000 2.879 42 F HA 0.241 4.756 4.527 -0.020 0.000 0.354 42 F C 1.015 176.799 175.800 -0.028 0.000 1.291 42 F CA -0.680 57.155 58.000 -0.275 0.000 1.238 42 F CB -0.315 38.298 39.000 -0.645 0.000 1.005 42 F HN -0.177 nan 8.300 nan 0.000 0.508 43 D N 0.238 120.700 120.400 0.102 0.000 2.221 43 D HA -0.169 4.455 4.640 -0.027 0.000 0.204 43 D C 2.274 178.681 176.300 0.178 0.000 0.982 43 D CA 1.569 55.635 54.000 0.111 0.000 0.857 43 D CB 0.133 40.960 40.800 0.046 0.000 0.934 43 D HN 0.304 nan 8.370 nan 0.000 0.475 44 S N -1.256 114.608 115.700 0.273 0.000 2.605 44 S HA 0.063 4.517 4.470 -0.027 0.000 0.217 44 S C 1.192 175.985 174.600 0.322 0.000 0.958 44 S CA -0.362 57.995 58.200 0.262 0.000 0.919 44 S CB -0.581 62.749 63.200 0.217 0.000 0.780 44 S HN 0.138 nan 8.310 nan 0.000 0.507 45 F N 1.928 121.936 119.950 0.098 0.000 2.693 45 F HA 0.384 4.895 4.527 -0.026 0.000 0.303 45 F C 1.781 177.613 175.800 0.054 0.000 1.097 45 F CA 0.197 58.248 58.000 0.085 0.000 1.330 45 F CB 0.333 39.402 39.000 0.114 0.000 1.067 45 F HN 0.535 nan 8.300 nan 0.000 0.565 46 G N 0.791 109.705 108.800 0.190 0.000 2.512 46 G HA2 -0.320 3.624 3.960 -0.027 0.000 0.240 46 G HA3 -0.320 3.624 3.960 -0.027 0.000 0.240 46 G C -0.950 174.016 174.900 0.111 0.000 1.246 46 G CA -0.321 44.846 45.100 0.111 0.000 0.919 46 G HN 0.229 nan 8.290 nan 0.000 0.577 47 D N 0.585 121.031 120.400 0.076 0.000 2.317 47 D HA 0.557 5.181 4.640 -0.027 0.000 0.252 47 D C 1.154 177.486 176.300 0.055 0.000 1.174 47 D CA -0.082 53.952 54.000 0.057 0.000 0.866 47 D CB 0.446 41.269 40.800 0.038 0.000 1.127 47 D HN 0.494 nan 8.370 nan 0.000 0.467 48 L N 2.664 123.916 121.223 0.047 0.000 3.229 48 L HA 0.130 4.454 4.340 -0.027 0.000 0.286 48 L C 1.633 178.512 176.870 0.015 0.000 1.239 48 L CA -0.172 54.686 54.840 0.030 0.000 1.035 48 L CB 0.328 42.406 42.059 0.032 0.000 1.408 48 L HN 0.331 nan 8.230 nan 0.000 0.593 49 S N -1.328 114.383 115.700 0.018 0.000 2.515 49 S HA 0.021 4.475 4.470 -0.027 0.000 0.231 49 S C 0.948 175.550 174.600 0.003 0.000 0.987 49 S CA 0.521 58.729 58.200 0.012 0.000 0.936 49 S CB -0.517 62.692 63.200 0.015 0.000 0.766 49 S HN 0.468 nan 8.310 nan 0.000 0.528 50 T N -2.791 111.763 114.554 -0.000 0.000 2.916 50 T HA 0.526 4.860 4.350 -0.027 0.000 0.305 50 T C -2.826 171.866 174.700 -0.014 0.000 1.119 50 T CA -1.856 60.239 62.100 -0.008 0.000 1.008 50 T CB 1.806 70.671 68.868 -0.005 0.000 1.129 50 T HN -0.297 nan 8.240 nan 0.000 0.480 51 P HA -0.167 nan 4.420 nan 0.000 0.218 51 P C 0.917 178.203 177.300 -0.023 0.000 1.154 51 P CA 1.361 64.443 63.100 -0.031 0.000 0.872 51 P CB 0.024 31.703 31.700 -0.036 0.000 0.790 52 D N -1.249 119.141 120.400 -0.016 0.000 2.144 52 D HA -0.101 4.522 4.640 -0.027 0.000 0.199 52 D C 2.007 178.304 176.300 -0.005 0.000 0.984 52 D CA 1.488 55.482 54.000 -0.011 0.000 0.834 52 D CB -0.864 39.931 40.800 -0.008 0.000 0.955 52 D HN 0.082 nan 8.370 nan 0.000 0.465 53 A N 0.527 123.346 122.820 -0.003 0.000 1.902 53 A HA -0.142 4.162 4.320 -0.027 0.000 0.217 53 A C 2.470 180.058 177.584 0.007 0.000 1.181 53 A CA 1.389 53.429 52.037 0.005 0.000 0.623 53 A CB -0.656 18.349 19.000 0.008 0.000 0.818 53 A HN 0.162 nan 8.150 nan 0.000 0.443 54 V N -0.784 119.129 119.914 -0.003 0.000 2.323 54 V HA -0.232 3.872 4.120 -0.027 0.000 0.244 54 V C 2.519 178.609 176.094 -0.006 0.000 1.041 54 V CA 1.893 64.188 62.300 -0.008 0.000 1.025 54 V CB -0.741 31.062 31.823 -0.032 0.000 0.656 54 V HN 0.445 nan 8.190 nan 0.000 0.451 55 M N 1.286 120.879 119.600 -0.012 0.000 2.279 55 M HA -0.094 4.370 4.480 -0.027 0.000 0.264 55 M C 2.092 178.392 176.300 0.001 0.000 1.062 55 M CA 1.890 57.184 55.300 -0.009 0.000 1.099 55 M CB -1.188 31.404 32.600 -0.013 0.000 1.394 55 M HN 0.614 nan 8.290 nan 0.000 0.426 56 S N -1.787 113.916 115.700 0.005 0.000 2.512 56 S HA 0.129 4.583 4.470 -0.027 0.000 0.216 56 S C 0.799 175.408 174.600 0.016 0.000 1.006 56 S CA -0.562 57.643 58.200 0.008 0.000 0.915 56 S CB -0.408 62.794 63.200 0.004 0.000 0.824 56 S HN 0.437 nan 8.310 nan 0.000 0.497 57 N N 2.583 121.298 118.700 0.025 0.000 2.359 57 N HA 0.092 4.816 4.740 -0.027 0.000 0.261 57 N C 0.964 176.498 175.510 0.039 0.000 1.267 57 N CA 0.691 53.764 53.050 0.040 0.000 0.864 57 N CB 0.925 39.452 38.487 0.067 0.000 1.063 57 N HN 0.318 nan 8.380 nan 0.000 0.474 58 A N 4.501 127.333 122.820 0.021 0.000 2.119 58 A HA -0.039 4.265 4.320 -0.027 0.000 0.216 58 A C 2.070 179.659 177.584 0.010 0.000 1.152 58 A CA 0.789 52.833 52.037 0.012 0.000 0.708 58 A CB -0.108 18.891 19.000 -0.002 0.000 0.805 58 A HN 0.803 nan 8.150 nan 0.000 0.460 59 K N -0.342 120.054 120.400 -0.008 0.000 2.098 59 K HA 0.016 4.320 4.320 -0.027 0.000 0.203 59 K C 1.774 178.471 176.600 0.161 0.000 1.051 59 K CA 1.027 57.269 56.287 -0.075 0.000 0.957 59 K CB -0.089 32.139 32.500 -0.453 0.000 0.738 59 K HN 0.240 nan 8.250 nan 0.000 0.447 60 V N 2.101 122.172 119.914 0.261 0.000 2.282 60 V HA -0.332 3.771 4.120 -0.027 0.000 0.249 60 V C 2.048 178.242 176.094 0.167 0.000 1.057 60 V CA 1.935 64.384 62.300 0.248 0.000 1.032 60 V CB -0.462 31.425 31.823 0.107 0.000 0.645 60 V HN 0.324 nan 8.190 nan 0.000 0.447 61 K N 0.230 120.690 120.400 0.101 0.000 2.001 61 K HA -0.081 4.223 4.320 -0.027 0.000 0.208 61 K C 2.393 179.039 176.600 0.076 0.000 1.048 61 K CA 1.490 57.816 56.287 0.065 0.000 0.932 61 K CB -0.544 31.979 32.500 0.038 0.000 0.715 61 K HN 0.454 nan 8.250 nan 0.000 0.437 62 A N 1.197 124.065 122.820 0.080 0.000 1.851 62 A HA -0.265 4.039 4.320 -0.027 0.000 0.216 62 A C 2.051 179.715 177.584 0.133 0.000 1.195 62 A CA 2.121 54.205 52.037 0.079 0.000 0.622 62 A CB -1.080 17.949 19.000 0.048 0.000 0.831 62 A HN 0.463 nan 8.150 nan 0.000 0.444 63 H N -0.241 118.899 119.070 0.117 0.000 2.390 63 H HA -0.089 4.452 4.556 -0.024 0.000 0.298 63 H C 2.081 177.516 175.328 0.179 0.000 1.106 63 H CA 1.958 58.129 56.048 0.204 0.000 1.297 63 H CB -0.620 29.393 29.762 0.418 0.000 1.375 63 H HN 0.367 nan 8.280 nan 0.000 0.509 64 G N 0.599 109.456 108.800 0.096 0.000 2.440 64 G HA2 -0.277 3.667 3.960 -0.027 0.000 0.218 64 G HA3 -0.277 3.667 3.960 -0.027 0.000 0.218 64 G C 1.796 176.697 174.900 0.002 0.000 1.154 64 G CA 0.712 45.825 45.100 0.020 0.000 0.767 64 G HN 0.260 nan 8.290 nan 0.000 0.552 65 K N 0.525 120.939 120.400 0.022 0.000 2.097 65 K HA -0.034 4.270 4.320 -0.027 0.000 0.206 65 K C 2.494 179.122 176.600 0.047 0.000 1.049 65 K CA 1.005 57.312 56.287 0.035 0.000 0.933 65 K CB -0.126 32.396 32.500 0.036 0.000 0.717 65 K HN 0.068 nan 8.250 nan 0.000 0.442 66 K N 0.178 120.587 120.400 0.015 0.000 2.097 66 K HA -0.030 4.274 4.320 -0.027 0.000 0.205 66 K C 2.023 178.643 176.600 0.035 0.000 1.050 66 K CA 0.623 56.923 56.287 0.022 0.000 0.938 66 K CB -0.502 32.005 32.500 0.011 0.000 0.718 66 K HN -0.087 nan 8.250 nan 0.000 0.442 67 V N 0.935 120.835 119.914 -0.023 0.000 2.379 67 V HA -0.157 3.947 4.120 -0.027 0.000 0.245 67 V C 2.193 178.471 176.094 0.307 0.000 1.044 67 V CA 1.186 63.537 62.300 0.085 0.000 1.036 67 V CB -0.362 31.467 31.823 0.011 0.000 0.664 67 V HN 0.272 nan 8.190 nan 0.000 0.453 68 L N 0.315 121.692 121.223 0.255 0.000 2.043 68 L HA -0.247 4.077 4.340 -0.027 0.000 0.212 68 L C 2.529 179.655 176.870 0.427 0.000 1.075 68 L CA 1.905 56.961 54.840 0.359 0.000 0.752 68 L CB -0.650 41.530 42.059 0.202 0.000 0.891 68 L HN 0.463 nan 8.230 nan 0.000 0.432 69 N N -0.582 118.278 118.700 0.267 0.000 2.104 69 N HA -0.169 4.555 4.740 -0.027 0.000 0.190 69 N C 1.950 177.575 175.510 0.192 0.000 1.024 69 N CA 1.449 54.628 53.050 0.215 0.000 0.853 69 N CB -0.255 38.308 38.487 0.127 0.000 1.008 69 N HN 0.182 nan 8.380 nan 0.000 0.424 70 S N 0.279 116.089 115.700 0.183 0.000 2.374 70 S HA -0.075 4.379 4.470 -0.027 0.000 0.227 70 S C 1.724 176.411 174.600 0.146 0.000 1.037 70 S CA 0.941 59.222 58.200 0.135 0.000 1.024 70 S CB -0.300 62.995 63.200 0.159 0.000 0.861 70 S HN 0.285 nan 8.310 nan 0.000 0.456 71 F N 0.853 120.914 119.950 0.185 0.000 2.234 71 F HA -0.019 4.491 4.527 -0.028 0.000 0.299 71 F C 2.783 178.518 175.800 -0.108 0.000 1.087 71 F CA 0.846 58.890 58.000 0.074 0.000 1.340 71 F CB -0.428 38.630 39.000 0.096 0.000 1.031 71 F HN 0.140 nan 8.300 nan 0.000 0.500 72 S N -0.259 115.578 115.700 0.228 0.000 2.368 72 S HA -0.170 4.284 4.470 -0.027 0.000 0.224 72 S C 1.755 176.348 174.600 -0.013 0.000 1.029 72 S CA 1.431 59.704 58.200 0.121 0.000 0.988 72 S CB -0.298 63.108 63.200 0.344 0.000 0.838 72 S HN 0.275 nan 8.310 nan 0.000 0.462 73 D N 0.588 120.977 120.400 -0.017 0.000 2.178 73 D HA -0.016 4.608 4.640 -0.027 0.000 0.202 73 D C 1.943 178.129 176.300 -0.190 0.000 0.974 73 D CA 1.102 55.029 54.000 -0.121 0.000 0.841 73 D CB -0.687 39.995 40.800 -0.197 0.000 0.953 73 D HN 0.517 nan 8.370 nan 0.000 0.478 74 G N 0.263 108.983 108.800 -0.133 0.000 2.430 74 G HA2 -0.131 3.813 3.960 -0.027 0.000 0.216 74 G HA3 -0.131 3.813 3.960 -0.027 0.000 0.216 74 G C 1.538 176.378 174.900 -0.100 0.000 1.146 74 G CA 0.034 45.099 45.100 -0.057 0.000 0.793 74 G HN 0.143 nan 8.290 nan 0.000 0.537 75 L N 0.352 121.468 121.223 -0.178 0.000 2.217 75 L HA 0.135 4.459 4.340 -0.027 0.000 0.211 75 L C 2.490 179.261 176.870 -0.165 0.000 1.107 75 L CA 1.137 55.833 54.840 -0.241 0.000 0.783 75 L CB -0.211 41.578 42.059 -0.449 0.000 0.919 75 L HN 0.003 nan 8.230 nan 0.000 0.442 76 K N -0.055 120.266 120.400 -0.132 0.000 2.228 76 K HA 0.073 4.377 4.320 -0.027 0.000 0.202 76 K C 0.104 176.646 176.600 -0.096 0.000 1.051 76 K CA 0.463 56.694 56.287 -0.094 0.000 0.960 76 K CB -0.281 32.178 32.500 -0.068 0.000 0.743 76 K HN 0.320 nan 8.250 nan 0.000 0.458 77 N N 0.617 119.248 118.700 -0.115 0.000 2.844 77 N HA 0.196 4.920 4.740 -0.027 0.000 0.268 77 N C 0.304 175.757 175.510 -0.096 0.000 1.574 77 N CA -0.058 52.927 53.050 -0.110 0.000 0.838 77 N CB 0.566 38.971 38.487 -0.136 0.000 1.177 77 N HN -0.109 nan 8.380 nan 0.000 0.495 78 L N -0.596 120.576 121.223 -0.085 0.000 2.492 78 L HA 0.097 4.421 4.340 -0.027 0.000 0.223 78 L C 0.540 177.376 176.870 -0.056 0.000 1.132 78 L CA 0.819 55.616 54.840 -0.071 0.000 0.850 78 L CB 0.257 42.261 42.059 -0.091 0.000 0.966 78 L HN 0.216 nan 8.230 nan 0.000 0.454 79 D N -0.556 119.808 120.400 -0.059 0.000 2.340 79 D HA 0.022 4.646 4.640 -0.027 0.000 0.217 79 D C 0.265 176.538 176.300 -0.044 0.000 1.081 79 D CA 0.408 54.380 54.000 -0.047 0.000 0.842 79 D CB 0.196 40.967 40.800 -0.048 0.000 0.934 79 D HN 0.096 nan 8.370 nan 0.000 0.511 80 N N 0.771 119.440 118.700 -0.052 0.000 2.666 80 N HA 0.015 4.739 4.740 -0.027 0.000 0.253 80 N C 0.469 175.942 175.510 -0.062 0.000 1.621 80 N CA -0.102 52.912 53.050 -0.060 0.000 0.785 80 N CB -0.006 38.437 38.487 -0.073 0.000 1.332 80 N HN -0.230 nan 8.380 nan 0.000 0.514 81 L N 0.912 122.129 121.223 -0.011 0.000 2.141 81 L HA 0.086 4.410 4.340 -0.027 0.000 0.209 81 L C 2.019 178.953 176.870 0.108 0.000 1.094 81 L CA 1.510 56.404 54.840 0.090 0.000 0.763 81 L CB -0.397 41.739 42.059 0.129 0.000 0.908 81 L HN 0.395 nan 8.230 nan 0.000 0.437 82 K N -0.832 119.566 120.400 -0.004 0.000 1.978 82 K HA -0.143 4.161 4.320 -0.027 0.000 0.214 82 K C 2.038 178.598 176.600 -0.068 0.000 1.049 82 K CA 1.463 57.710 56.287 -0.067 0.000 0.939 82 K CB -0.826 31.559 32.500 -0.192 0.000 0.721 82 K HN 0.413 nan 8.250 nan 0.000 0.441 83 G N 0.742 109.486 108.800 -0.095 0.000 2.469 83 G HA2 -0.281 3.663 3.960 -0.027 0.000 0.219 83 G HA3 -0.281 3.663 3.960 -0.027 0.000 0.219 83 G C 1.544 176.355 174.900 -0.149 0.000 1.150 83 G CA 1.599 46.636 45.100 -0.105 0.000 0.763 83 G HN 0.264 nan 8.290 nan 0.000 0.561 84 T N 0.503 114.917 114.554 -0.232 0.000 2.788 84 T HA -0.022 4.312 4.350 -0.027 0.000 0.268 84 T C 1.484 175.836 174.700 -0.580 0.000 1.044 84 T CA 0.864 62.693 62.100 -0.451 0.000 1.139 84 T CB -0.247 68.232 68.868 -0.648 0.000 0.867 84 T HN 0.306 nan 8.240 nan 0.000 0.454 85 F N 0.355 120.221 119.950 -0.139 0.000 2.647 85 F HA 0.528 5.039 4.527 -0.027 0.000 0.300 85 F C 1.869 177.591 175.800 -0.130 0.000 1.106 85 F CA -0.618 57.286 58.000 -0.159 0.000 1.313 85 F CB -0.247 38.621 39.000 -0.220 0.000 1.007 85 F HN 0.064 nan 8.300 nan 0.000 0.536 86 A N 1.146 123.966 122.820 -0.000 0.000 1.841 86 A HA -0.208 4.096 4.320 -0.027 0.000 0.216 86 A C 2.340 179.922 177.584 -0.003 0.000 1.199 86 A CA 1.641 53.672 52.037 -0.010 0.000 0.621 86 A CB -0.374 18.604 19.000 -0.037 0.000 0.835 86 A HN 0.293 nan 8.150 nan 0.000 0.445 87 K N -0.484 119.908 120.400 -0.013 0.000 2.148 87 K HA 0.046 4.350 4.320 -0.027 0.000 0.204 87 K C 1.852 178.465 176.600 0.021 0.000 1.050 87 K CA 1.004 57.288 56.287 -0.005 0.000 0.942 87 K CB -0.335 32.157 32.500 -0.014 0.000 0.724 87 K HN 0.460 nan 8.250 nan 0.000 0.446 88 L N 0.803 122.053 121.223 0.046 0.000 2.201 88 L HA -0.139 4.185 4.340 -0.027 0.000 0.212 88 L C 2.659 179.584 176.870 0.092 0.000 1.105 88 L CA 0.724 55.628 54.840 0.106 0.000 0.775 88 L CB -0.324 41.813 42.059 0.130 0.000 0.913 88 L HN 0.182 nan 8.230 nan 0.000 0.440 89 S N -0.279 115.420 115.700 -0.001 0.000 2.383 89 S HA -0.201 4.253 4.470 -0.027 0.000 0.227 89 S C 1.863 176.433 174.600 -0.050 0.000 1.026 89 S CA 1.213 59.377 58.200 -0.060 0.000 0.981 89 S CB -0.065 63.100 63.200 -0.058 0.000 0.818 89 S HN 0.406 nan 8.310 nan 0.000 0.472 90 E N 0.043 120.220 120.200 -0.038 0.000 2.110 90 E HA -0.139 4.195 4.350 -0.027 0.000 0.193 90 E C 2.017 178.574 176.600 -0.071 0.000 0.988 90 E CA 1.183 57.541 56.400 -0.069 0.000 0.804 90 E CB -0.199 29.474 29.700 -0.045 0.000 0.745 90 E HN 0.457 nan 8.360 nan 0.000 0.458 91 L N 0.107 121.322 121.223 -0.015 0.000 2.027 91 L HA -0.162 4.162 4.340 -0.027 0.000 0.206 91 L C 1.949 178.739 176.870 -0.134 0.000 1.074 91 L CA 1.881 56.678 54.840 -0.071 0.000 0.745 91 L CB -0.192 41.826 42.059 -0.069 0.000 0.898 91 L HN 0.083 nan 8.230 nan 0.000 0.433 92 H N -2.216 116.808 119.070 -0.076 0.000 2.372 92 H HA -0.026 4.514 4.556 -0.026 0.000 0.301 92 H C 2.242 177.532 175.328 -0.064 0.000 1.065 92 H CA 1.737 57.775 56.048 -0.016 0.000 1.364 92 H CB -0.489 29.350 29.762 0.129 0.000 1.406 92 H HN 0.370 nan 8.280 nan 0.000 0.521 93 C N -0.109 119.151 119.300 -0.066 0.000 2.492 93 C HA -0.001 4.443 4.460 -0.027 0.000 0.279 93 C C 1.964 176.671 174.990 -0.471 0.000 1.335 93 C CA 0.521 59.294 59.018 -0.407 0.000 1.734 93 C CB 0.083 27.272 27.740 -0.917 0.000 2.027 93 C HN 0.592 nan 8.230 nan 0.000 0.496 94 D N 0.114 120.284 120.400 -0.385 0.000 2.355 94 D HA 0.029 4.653 4.640 -0.027 0.000 0.206 94 D C 1.852 177.912 176.300 -0.400 0.000 1.010 94 D CA 0.861 54.637 54.000 -0.373 0.000 0.875 94 D CB 0.148 40.839 40.800 -0.183 0.000 0.966 94 D HN 0.272 nan 8.370 nan 0.000 0.512 95 K N -0.356 119.863 120.400 -0.303 0.000 2.424 95 K HA 0.308 4.612 4.320 -0.027 0.000 0.198 95 K C 1.863 178.439 176.600 -0.041 0.000 1.190 95 K CA 0.171 56.374 56.287 -0.139 0.000 0.935 95 K CB 0.371 32.826 32.500 -0.075 0.000 1.087 95 K HN 0.017 nan 8.250 nan 0.000 0.524 96 L N -0.234 120.931 121.223 -0.096 0.000 2.408 96 L HA 0.141 4.465 4.340 -0.027 0.000 0.215 96 L C -0.240 176.752 176.870 0.203 0.000 1.081 96 L CA 0.098 54.950 54.840 0.020 0.000 0.840 96 L CB -0.177 41.783 42.059 -0.165 0.000 1.002 96 L HN 0.387 nan 8.230 nan 0.000 0.468 97 H N -0.241 118.897 119.070 0.113 0.000 2.756 97 H HA -0.105 4.446 4.556 -0.009 0.000 0.315 97 H C -0.253 175.195 175.328 0.200 0.000 1.210 97 H CA 0.092 56.256 56.048 0.193 0.000 1.150 97 H CB -1.836 28.038 29.762 0.186 0.000 1.463 97 H HN 0.043 nan 8.280 nan 0.000 0.427 98 V N 1.064 121.044 119.914 0.109 0.000 2.583 98 V HA 0.016 4.120 4.120 -0.027 0.000 0.287 98 V C 1.220 177.276 176.094 -0.064 0.000 1.051 98 V CA -0.195 62.025 62.300 -0.134 0.000 1.010 98 V CB 1.803 33.475 31.823 -0.251 0.000 0.988 98 V HN 0.310 nan 8.190 nan 0.000 0.478 99 D N 6.191 126.537 120.400 -0.089 0.000 2.390 99 D HA 0.123 4.747 4.640 -0.027 0.000 0.249 99 D C -1.812 174.180 176.300 -0.513 0.000 1.144 99 D CA -1.386 52.484 54.000 -0.217 0.000 0.880 99 D CB 2.126 42.862 40.800 -0.108 0.000 1.182 99 D HN 0.283 nan 8.370 nan 0.000 0.451 100 P HA -0.039 nan 4.420 nan 0.000 0.242 100 P C 0.782 177.846 177.300 -0.394 0.000 1.197 100 P CA 0.308 62.956 63.100 -0.754 0.000 0.765 100 P CB 0.398 31.997 31.700 -0.169 0.000 0.936 101 E N 1.293 121.337 120.200 -0.260 0.000 2.085 101 E HA -0.200 4.134 4.350 -0.027 0.000 0.194 101 E C 1.354 177.892 176.600 -0.104 0.000 0.994 101 E CA 1.701 58.030 56.400 -0.118 0.000 0.801 101 E CB -1.137 28.520 29.700 -0.072 0.000 0.743 101 E HN 0.257 nan 8.360 nan 0.000 0.453 102 N N -0.931 117.671 118.700 -0.164 0.000 2.459 102 N HA -0.070 4.654 4.740 -0.027 0.000 0.181 102 N C 1.007 176.534 175.510 0.029 0.000 1.046 102 N CA 0.605 53.618 53.050 -0.061 0.000 0.904 102 N CB -0.100 38.389 38.487 0.004 0.000 0.964 102 N HN 0.122 nan 8.380 nan 0.000 0.444 103 F N 1.298 121.246 119.950 -0.003 0.000 2.206 103 F HA 0.049 4.561 4.527 -0.026 0.000 0.298 103 F C 2.052 177.850 175.800 -0.003 0.000 1.090 103 F CA 0.541 58.524 58.000 -0.028 0.000 1.323 103 F CB -0.551 38.402 39.000 -0.079 0.000 1.028 103 F HN -0.063 nan 8.300 nan 0.000 0.492 104 K N 0.411 120.905 120.400 0.157 0.000 2.032 104 K HA -0.151 4.153 4.320 -0.027 0.000 0.209 104 K C 2.159 178.798 176.600 0.066 0.000 1.048 104 K CA 1.303 57.648 56.287 0.097 0.000 0.927 104 K CB -0.565 31.967 32.500 0.053 0.000 0.712 104 K HN 0.245 nan 8.250 nan 0.000 0.441 105 L N 0.674 121.896 121.223 -0.000 0.000 2.012 105 L HA -0.231 4.093 4.340 -0.027 0.000 0.210 105 L C 2.528 179.396 176.870 -0.004 0.000 1.073 105 L CA 0.768 55.548 54.840 -0.099 0.000 0.748 105 L CB -0.496 41.360 42.059 -0.337 0.000 0.891 105 L HN 0.215 nan 8.230 nan 0.000 0.431 106 L N 0.396 121.658 121.223 0.065 0.000 2.017 106 L HA -0.101 4.223 4.340 -0.027 0.000 0.208 106 L C 2.412 179.349 176.870 0.110 0.000 1.073 106 L CA 2.206 57.112 54.840 0.111 0.000 0.745 106 L CB -1.189 40.977 42.059 0.178 0.000 0.894 106 L HN 0.161 nan 8.230 nan 0.000 0.432 107 G N -0.771 108.125 108.800 0.161 0.000 2.505 107 G HA2 -0.380 3.564 3.960 -0.027 0.000 0.220 107 G HA3 -0.380 3.564 3.960 -0.027 0.000 0.220 107 G C 1.441 176.399 174.900 0.098 0.000 1.145 107 G CA 1.316 46.510 45.100 0.156 0.000 0.761 107 G HN 0.625 nan 8.290 nan 0.000 0.571 108 N N -0.227 118.530 118.700 0.095 0.000 2.188 108 N HA -0.072 4.652 4.740 -0.027 0.000 0.184 108 N C 2.213 177.771 175.510 0.079 0.000 1.018 108 N CA 0.957 54.064 53.050 0.095 0.000 0.858 108 N CB -0.054 38.491 38.487 0.097 0.000 0.989 108 N HN 0.249 nan 8.380 nan 0.000 0.426 109 V N 1.210 121.170 119.914 0.078 0.000 2.970 109 V HA -0.031 4.073 4.120 -0.027 0.000 0.260 109 V C 1.671 177.752 176.094 -0.022 0.000 1.100 109 V CA 0.933 63.263 62.300 0.050 0.000 1.122 109 V CB -0.394 31.483 31.823 0.089 0.000 0.721 109 V HN 0.327 nan 8.190 nan 0.000 0.483 110 L N -0.522 120.678 121.223 -0.038 0.000 2.072 110 L HA -0.051 4.273 4.340 -0.027 0.000 0.205 110 L C 2.545 179.345 176.870 -0.116 0.000 1.079 110 L CA 1.976 56.746 54.840 -0.117 0.000 0.752 110 L CB -0.218 41.718 42.059 -0.205 0.000 0.906 110 L HN 0.301 nan 8.230 nan 0.000 0.436 111 V N -0.211 119.686 119.914 -0.027 0.000 2.287 111 V HA -0.383 3.721 4.120 -0.027 0.000 0.248 111 V C 2.747 178.764 176.094 -0.128 0.000 1.053 111 V CA 2.080 64.378 62.300 -0.003 0.000 1.027 111 V CB -0.596 31.335 31.823 0.180 0.000 0.646 111 V HN 0.605 nan 8.190 nan 0.000 0.447 112 C N -0.828 118.442 119.300 -0.050 0.000 2.398 112 C HA -0.159 4.285 4.460 -0.027 0.000 0.276 112 C C 2.751 177.679 174.990 -0.103 0.000 1.222 112 C CA 1.241 60.228 59.018 -0.051 0.000 1.746 112 C CB -0.903 26.823 27.740 -0.023 0.000 2.039 112 C HN 0.454 nan 8.230 nan 0.000 0.470 113 V N 0.716 120.546 119.914 -0.139 0.000 2.407 113 V HA -0.204 3.900 4.120 -0.027 0.000 0.248 113 V C 2.300 178.261 176.094 -0.221 0.000 1.055 113 V CA 1.752 63.959 62.300 -0.154 0.000 1.049 113 V CB -0.526 31.159 31.823 -0.231 0.000 0.662 113 V HN 0.557 nan 8.190 nan 0.000 0.455 114 L N -0.263 120.748 121.223 -0.355 0.000 2.056 114 L HA -0.134 4.190 4.340 -0.027 0.000 0.207 114 L C 2.767 179.316 176.870 -0.535 0.000 1.078 114 L CA 1.525 56.103 54.840 -0.437 0.000 0.749 114 L CB -0.936 40.679 42.059 -0.740 0.000 0.901 114 L HN 0.379 nan 8.230 nan 0.000 0.433 115 A N -0.679 121.700 122.820 -0.734 0.000 1.865 115 A HA -0.301 4.003 4.320 -0.027 0.000 0.217 115 A C 2.268 179.837 177.584 -0.026 0.000 1.191 115 A CA 1.862 53.701 52.037 -0.330 0.000 0.623 115 A CB -1.112 17.851 19.000 -0.062 0.000 0.826 115 A HN 0.502 nan 8.150 nan 0.000 0.444 116 H N -1.600 117.415 119.070 -0.092 0.000 2.352 116 H HA -0.174 4.366 4.556 -0.026 0.000 0.299 116 H C 2.053 177.386 175.328 0.009 0.000 1.097 116 H CA 1.999 58.038 56.048 -0.015 0.000 1.311 116 H CB -0.135 29.632 29.762 0.009 0.000 1.377 116 H HN 0.743 nan 8.280 nan 0.000 0.504 117 H N -1.372 117.553 119.070 -0.243 0.000 2.343 117 H HA -0.081 4.459 4.556 -0.026 0.000 0.303 117 H C 1.606 176.618 175.328 -0.526 0.000 1.068 117 H CA 1.084 56.864 56.048 -0.447 0.000 1.359 117 H CB 0.098 29.551 29.762 -0.515 0.000 1.402 117 H HN 0.319 nan 8.280 nan 0.000 0.515 118 F N 0.208 120.122 119.950 -0.061 0.000 2.754 118 F HA 0.139 4.650 4.527 -0.027 0.000 0.297 118 F C 1.904 177.706 175.800 0.003 0.000 1.122 118 F CA 0.471 58.455 58.000 -0.028 0.000 1.400 118 F CB 0.248 39.258 39.000 0.017 0.000 1.117 118 F HN 0.271 nan 8.300 nan 0.000 0.587 119 G N 0.796 109.666 108.800 0.117 0.000 2.596 119 G HA2 -0.452 3.492 3.960 -0.027 0.000 0.304 119 G HA3 -0.452 3.492 3.960 -0.027 0.000 0.304 119 G C 1.160 176.156 174.900 0.161 0.000 1.189 119 G CA 0.758 45.911 45.100 0.088 0.000 0.986 119 G HN 0.162 nan 8.290 nan 0.000 0.548 120 K N 1.288 121.763 120.400 0.124 0.000 2.418 120 K HA 0.223 4.527 4.320 -0.027 0.000 0.195 120 K C 2.292 178.976 176.600 0.140 0.000 1.035 120 K CA 1.409 57.769 56.287 0.121 0.000 1.003 120 K CB -0.195 32.350 32.500 0.075 0.000 0.793 120 K HN 0.593 nan 8.250 nan 0.000 0.494 121 E N -1.020 119.288 120.200 0.179 0.000 2.338 121 E HA -0.124 4.210 4.350 -0.027 0.000 0.197 121 E C -0.455 176.265 176.600 0.200 0.000 1.007 121 E CA 0.214 56.722 56.400 0.179 0.000 0.849 121 E CB 0.038 29.875 29.700 0.228 0.000 0.774 121 E HN 0.081 nan 8.360 nan 0.000 0.506 122 F N 2.530 122.520 119.950 0.066 0.000 2.652 122 F HA 0.037 4.548 4.527 -0.027 0.000 0.352 122 F C 0.473 176.292 175.800 0.031 0.000 1.259 122 F CA -0.361 57.651 58.000 0.020 0.000 1.249 122 F CB -0.362 38.664 39.000 0.044 0.000 1.628 122 F HN -0.235 nan 8.300 nan 0.000 0.654 123 T N 2.409 116.900 114.554 -0.106 0.000 2.813 123 T HA 0.216 4.549 4.350 -0.027 0.000 0.297 123 T C -1.659 172.928 174.700 -0.189 0.000 1.036 123 T CA -1.501 60.543 62.100 -0.093 0.000 1.044 123 T CB 1.233 70.074 68.868 -0.045 0.000 0.993 123 T HN 0.210 nan 8.240 nan 0.000 0.535 124 P HA -0.092 nan 4.420 nan 0.000 0.218 124 P C 1.691 178.926 177.300 -0.110 0.000 1.148 124 P CA 0.945 63.988 63.100 -0.095 0.000 0.822 124 P CB 0.025 31.704 31.700 -0.035 0.000 0.784 125 Q N -0.762 118.985 119.800 -0.089 0.000 2.061 125 Q HA -0.134 4.190 4.340 -0.027 0.000 0.204 125 Q C 2.090 178.029 176.000 -0.102 0.000 0.984 125 Q CA 1.592 57.352 55.803 -0.071 0.000 0.846 125 Q CB -1.272 27.437 28.738 -0.047 0.000 0.902 125 Q HN 0.084 nan 8.270 nan 0.000 0.421 126 V N 0.165 119.974 119.914 -0.174 0.000 2.379 126 V HA -0.239 3.864 4.120 -0.027 0.000 0.245 126 V C 2.267 178.185 176.094 -0.293 0.000 1.044 126 V CA 1.926 64.113 62.300 -0.189 0.000 1.036 126 V CB -0.612 31.065 31.823 -0.242 0.000 0.664 126 V HN 0.463 nan 8.190 nan 0.000 0.453 127 Q N 0.378 119.818 119.800 -0.599 0.000 2.084 127 Q HA -0.222 4.101 4.340 -0.027 0.000 0.202 127 Q C 2.203 178.161 176.000 -0.070 0.000 0.978 127 Q CA 2.094 57.587 55.803 -0.518 0.000 0.844 127 Q CB -0.272 28.238 28.738 -0.380 0.000 0.898 127 Q HN 0.609 nan 8.270 nan 0.000 0.426 128 A N 0.591 123.372 122.820 -0.064 0.000 1.972 128 A HA -0.061 4.243 4.320 -0.027 0.000 0.219 128 A C 2.224 179.820 177.584 0.021 0.000 1.169 128 A CA 1.511 53.548 52.037 -0.001 0.000 0.635 128 A CB -0.756 18.237 19.000 -0.012 0.000 0.810 128 A HN 0.569 nan 8.150 nan 0.000 0.446 129 A N -1.413 121.411 122.820 0.007 0.000 1.873 129 A HA -0.050 4.254 4.320 -0.027 0.000 0.215 129 A C 2.039 179.610 177.584 -0.022 0.000 1.186 129 A CA 1.389 53.411 52.037 -0.024 0.000 0.616 129 A CB -0.822 18.137 19.000 -0.069 0.000 0.823 129 A HN 0.543 nan 8.150 nan 0.000 0.442 130 Y N 0.527 120.836 120.300 0.015 0.000 2.333 130 Y HA -0.202 4.332 4.550 -0.027 0.000 0.290 130 Y C 2.756 178.713 175.900 0.095 0.000 1.144 130 Y CA 1.625 59.778 58.100 0.087 0.000 1.228 130 Y CB 0.033 38.617 38.460 0.207 0.000 0.985 130 Y HN 0.353 nan 8.280 nan 0.000 0.542 131 Q N 0.211 120.135 119.800 0.207 0.000 2.167 131 Q HA -0.159 4.165 4.340 -0.027 0.000 0.202 131 Q C 1.957 178.017 176.000 0.100 0.000 0.970 131 Q CA 1.112 57.004 55.803 0.150 0.000 0.855 131 Q CB -0.158 28.647 28.738 0.112 0.000 0.911 131 Q HN 0.519 nan 8.270 nan 0.000 0.438 132 K N 0.091 120.528 120.400 0.062 0.000 2.057 132 K HA -0.056 4.248 4.320 -0.027 0.000 0.206 132 K C 2.216 178.828 176.600 0.021 0.000 1.050 132 K CA 0.959 57.266 56.287 0.033 0.000 0.935 132 K CB 0.045 32.550 32.500 0.008 0.000 0.715 132 K HN -0.006 nan 8.250 nan 0.000 0.439 133 V N 1.077 120.991 119.914 0.001 0.000 2.261 133 V HA -0.215 3.889 4.120 -0.027 0.000 0.246 133 V C 2.312 178.443 176.094 0.061 0.000 1.047 133 V CA 1.491 63.785 62.300 -0.011 0.000 1.015 133 V CB -0.348 31.422 31.823 -0.088 0.000 0.642 133 V HN 0.061 nan 8.190 nan 0.000 0.446 134 V N 0.227 120.227 119.914 0.143 0.000 2.490 134 V HA -0.249 3.855 4.120 -0.027 0.000 0.250 134 V C 2.657 178.814 176.094 0.106 0.000 1.061 134 V CA 1.919 64.340 62.300 0.201 0.000 1.064 134 V CB -0.999 30.967 31.823 0.238 0.000 0.670 134 V HN 0.561 nan 8.190 nan 0.000 0.461 135 A N 0.380 123.247 122.820 0.079 0.000 1.873 135 A HA -0.068 4.236 4.320 -0.027 0.000 0.215 135 A C 2.428 180.027 177.584 0.025 0.000 1.186 135 A CA 1.885 53.957 52.037 0.058 0.000 0.616 135 A CB -1.189 17.845 19.000 0.057 0.000 0.823 135 A HN 0.510 nan 8.150 nan 0.000 0.442 136 G N -0.625 108.180 108.800 0.007 0.000 2.402 136 G HA2 -0.063 3.881 3.960 -0.027 0.000 0.216 136 G HA3 -0.063 3.881 3.960 -0.027 0.000 0.216 136 G C 1.494 176.334 174.900 -0.099 0.000 1.162 136 G CA 1.253 46.344 45.100 -0.015 0.000 0.777 136 G HN 0.317 nan 8.290 nan 0.000 0.539 137 V N 1.651 121.454 119.914 -0.185 0.000 2.270 137 V HA -0.111 3.993 4.120 -0.027 0.000 0.245 137 V C 3.334 179.104 176.094 -0.540 0.000 1.043 137 V CA 1.966 63.939 62.300 -0.544 0.000 1.014 137 V CB -1.020 30.390 31.823 -0.688 0.000 0.645 137 V HN 0.446 nan 8.190 nan 0.000 0.447 138 A N 0.903 123.576 122.820 -0.245 0.000 1.978 138 A HA -0.283 4.021 4.320 -0.027 0.000 0.220 138 A C 2.093 179.680 177.584 0.006 0.000 1.170 138 A CA 2.383 54.366 52.037 -0.090 0.000 0.636 138 A CB -0.729 18.317 19.000 0.076 0.000 0.810 138 A HN 0.675 nan 8.150 nan 0.000 0.448 139 N N -0.010 118.690 118.700 0.000 0.000 2.305 139 N HA 0.097 4.821 4.740 -0.027 0.000 0.179 139 N C 1.630 177.201 175.510 0.101 0.000 1.019 139 N CA 1.621 54.739 53.050 0.113 0.000 0.869 139 N CB -0.548 38.013 38.487 0.123 0.000 1.000 139 N HN 0.236 nan 8.380 nan 0.000 0.431 140 A N 0.693 123.499 122.820 -0.023 0.000 2.067 140 A HA 0.042 4.346 4.320 -0.027 0.000 0.219 140 A C 2.172 179.709 177.584 -0.080 0.000 1.158 140 A CA 0.614 52.645 52.037 -0.010 0.000 0.661 140 A CB -0.716 18.284 19.000 -0.001 0.000 0.801 140 A HN 0.415 nan 8.150 nan 0.000 0.452 141 L N -1.491 119.563 121.223 -0.282 0.000 2.554 141 L HA 0.138 4.462 4.340 -0.027 0.000 0.226 141 L C 1.871 178.627 176.870 -0.189 0.000 1.137 141 L CA 0.716 55.298 54.840 -0.430 0.000 0.863 141 L CB -0.021 41.460 42.059 -0.963 0.000 0.985 141 L HN 0.373 nan 8.230 nan 0.000 0.451 142 A N -2.478 120.354 122.820 0.020 0.000 2.535 142 A HA 0.021 4.325 4.320 -0.027 0.000 0.273 142 A C 1.598 179.001 177.584 -0.302 0.000 1.267 142 A CA -0.347 51.768 52.037 0.129 0.000 0.940 142 A CB -0.546 18.620 19.000 0.276 0.000 1.101 142 A HN 0.420 nan 8.150 nan 0.000 0.521 143 H N 0.588 119.481 119.070 -0.295 0.000 2.395 143 H HA 0.008 4.548 4.556 -0.026 0.000 0.299 143 H C 0.987 176.169 175.328 -0.243 0.000 1.070 143 H CA 1.111 56.980 56.048 -0.298 0.000 1.356 143 H CB 0.280 30.028 29.762 -0.022 0.000 1.401 143 H HN 0.195 nan 8.280 nan 0.000 0.524 144 K N 0.750 121.041 120.400 -0.181 0.000 2.589 144 K HA -0.137 4.167 4.320 -0.027 0.000 0.195 144 K C 0.773 177.192 176.600 -0.301 0.000 1.040 144 K CA 0.624 56.774 56.287 -0.228 0.000 0.950 144 K CB -0.266 32.091 32.500 -0.239 0.000 0.781 144 K HN 0.475 nan 8.250 nan 0.000 0.486 145 Y N -0.831 119.339 120.300 -0.217 0.000 2.458 145 Y HA 0.099 4.630 4.550 -0.031 0.000 0.256 145 Y C 0.898 176.733 175.900 -0.108 0.000 1.159 145 Y CA -0.471 57.539 58.100 -0.151 0.000 1.261 145 Y CB 0.133 38.511 38.460 -0.137 0.000 1.119 145 Y HN 0.021 nan 8.280 nan 0.000 0.524 146 H N 0.000 119.027 119.070 -0.071 0.000 2.539 146 H HA 0.000 4.541 4.556 -0.026 0.000 0.296 146 H CA 0.000 55.942 56.048 -0.177 0.000 1.023 146 H CB 0.000 29.536 29.762 -0.377 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496