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 1rq4_1_B DATA FIRST_RESID 1 DATA SEQUENCE VHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHXDKLHVDP DATA SEQUENCE ENFRLLGNVL VCVLAHHFGK EFTPPVQAAY 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 0.000 176.094 176.094 -0.000 0.000 1.182 1 V CA 0.000 62.293 62.300 -0.012 0.000 1.235 1 V CB 0.000 31.797 31.823 -0.043 0.000 1.184 2 H N 5.864 124.910 119.070 -0.041 0.000 3.257 2 H HA 0.200 4.755 4.556 -0.001 0.000 0.256 2 H C -1.380 173.921 175.328 -0.045 0.000 0.885 2 H CA 0.764 56.789 56.048 -0.038 0.000 1.406 2 H CB 0.492 30.237 29.762 -0.029 0.000 1.506 2 H HN 0.452 nan 8.280 nan 0.000 0.527 3 L N 5.483 126.446 121.223 -0.433 0.000 2.438 3 L HA 0.155 4.495 4.340 -0.001 0.000 0.270 3 L C 0.306 176.949 176.870 -0.378 0.000 0.972 3 L CA -0.489 54.120 54.840 -0.384 0.000 0.831 3 L CB 2.118 44.044 42.059 -0.221 0.000 1.273 3 L HN 0.760 nan 8.230 nan 0.000 0.405 4 T N 1.177 115.524 114.554 -0.344 0.000 2.748 4 T HA 0.277 4.626 4.350 -0.001 0.000 0.304 4 T C -1.798 172.813 174.700 -0.149 0.000 1.041 4 T CA -0.890 61.082 62.100 -0.214 0.000 1.033 4 T CB 0.754 69.538 68.868 -0.141 0.000 0.995 4 T HN 0.549 nan 8.240 nan 0.000 0.536 5 P HA 0.002 nan 4.420 nan 0.000 0.222 5 P C 1.257 178.512 177.300 -0.075 0.000 1.153 5 P CA 0.682 63.732 63.100 -0.083 0.000 0.798 5 P CB 0.200 31.863 31.700 -0.061 0.000 0.796 6 E N 0.982 121.140 120.200 -0.071 0.000 2.031 6 E HA -0.168 4.181 4.350 -0.001 0.000 0.193 6 E C 2.061 178.617 176.600 -0.074 0.000 0.994 6 E CA 1.228 57.592 56.400 -0.060 0.000 0.800 6 E CB -0.465 29.204 29.700 -0.050 0.000 0.752 6 E HN 0.427 nan 8.360 nan 0.000 0.447 7 E N 0.623 120.764 120.200 -0.097 0.000 2.058 7 E HA -0.210 4.139 4.350 -0.001 0.000 0.194 7 E C 2.148 178.667 176.600 -0.135 0.000 0.997 7 E CA 1.357 57.687 56.400 -0.117 0.000 0.801 7 E CB -0.106 29.509 29.700 -0.142 0.000 0.746 7 E HN 0.065 nan 8.360 nan 0.000 0.450 8 K N 0.870 121.188 120.400 -0.136 0.000 2.057 8 K HA -0.164 4.155 4.320 -0.001 0.000 0.207 8 K C 2.313 178.850 176.600 -0.105 0.000 1.049 8 K CA 1.749 57.954 56.287 -0.138 0.000 0.931 8 K CB -0.121 32.303 32.500 -0.126 0.000 0.714 8 K HN 0.091 nan 8.250 nan 0.000 0.440 9 S N -0.185 115.469 115.700 -0.075 0.000 2.406 9 S HA -0.009 4.460 4.470 -0.001 0.000 0.228 9 S C 2.145 176.728 174.600 -0.029 0.000 1.020 9 S CA 0.706 58.878 58.200 -0.047 0.000 0.965 9 S CB -0.208 62.971 63.200 -0.036 0.000 0.798 9 S HN 0.394 nan 8.310 nan 0.000 0.488 10 A N 1.483 124.280 122.820 -0.038 0.000 1.873 10 A HA 0.102 4.421 4.320 -0.001 0.000 0.215 10 A C 2.423 180.019 177.584 0.019 0.000 1.186 10 A CA 1.584 53.615 52.037 -0.010 0.000 0.616 10 A CB -1.224 17.763 19.000 -0.022 0.000 0.823 10 A HN 0.452 nan 8.150 nan 0.000 0.442 11 V N -0.289 119.580 119.914 -0.074 0.000 2.255 11 V HA -0.263 3.857 4.120 -0.001 0.000 0.247 11 V C 2.796 178.913 176.094 0.038 0.000 1.051 11 V CA 2.635 64.834 62.300 -0.167 0.000 1.018 11 V CB -1.168 30.381 31.823 -0.456 0.000 0.641 11 V HN 0.612 nan 8.190 nan 0.000 0.445 12 T N -0.058 114.493 114.554 -0.006 0.000 2.746 12 T HA -0.149 4.200 4.350 -0.001 0.000 0.267 12 T C 2.001 176.784 174.700 0.138 0.000 1.039 12 T CA 1.463 63.605 62.100 0.070 0.000 1.142 12 T CB -0.472 68.398 68.868 0.003 0.000 0.866 12 T HN 0.589 nan 8.240 nan 0.000 0.444 13 A N 1.675 124.545 122.820 0.083 0.000 1.863 13 A HA -0.164 4.156 4.320 -0.001 0.000 0.218 13 A C 2.238 179.881 177.584 0.099 0.000 1.233 13 A CA 2.010 54.090 52.037 0.071 0.000 0.655 13 A CB -1.225 17.796 19.000 0.036 0.000 0.839 13 A HN 0.432 nan 8.150 nan 0.000 0.454 14 L N -1.355 119.933 121.223 0.109 0.000 2.079 14 L HA -0.173 4.166 4.340 -0.001 0.000 0.210 14 L C 2.324 179.272 176.870 0.129 0.000 1.081 14 L CA 1.935 56.782 54.840 0.012 0.000 0.752 14 L CB -0.435 41.638 42.059 0.024 0.000 0.896 14 L HN 0.688 nan 8.230 nan 0.000 0.433 15 W N 0.185 121.557 121.300 0.119 0.000 2.392 15 W HA -0.159 4.500 4.660 -0.002 0.000 0.279 15 W C 1.979 178.573 176.519 0.125 0.000 1.225 15 W CA 1.118 58.565 57.345 0.169 0.000 1.233 15 W CB -0.306 29.268 29.460 0.191 0.000 1.122 15 W HN 0.402 nan 8.180 nan 0.000 0.561 16 G N 0.822 109.739 108.800 0.195 0.000 2.475 16 G HA2 -0.308 3.651 3.960 -0.001 0.000 0.220 16 G HA3 -0.308 3.651 3.960 -0.001 0.000 0.220 16 G C 1.436 176.353 174.900 0.028 0.000 1.125 16 G CA 0.859 46.016 45.100 0.095 0.000 0.755 16 G HN 0.277 nan 8.290 nan 0.000 0.565 17 K N -0.252 120.177 120.400 0.048 0.000 2.444 17 K HA 0.222 4.541 4.320 -0.001 0.000 0.193 17 K C 0.083 176.745 176.600 0.102 0.000 1.024 17 K CA -0.340 56.017 56.287 0.117 0.000 1.077 17 K CB 0.799 33.454 32.500 0.258 0.000 0.833 17 K HN 0.130 nan 8.250 nan 0.000 0.517 18 V N 3.026 122.882 119.914 -0.096 0.000 2.488 18 V HA -0.005 4.114 4.120 -0.001 0.000 0.277 18 V C 0.153 176.081 176.094 -0.278 0.000 1.046 18 V CA -0.672 61.458 62.300 -0.282 0.000 0.986 18 V CB 0.844 32.160 31.823 -0.845 0.000 0.989 18 V HN 0.244 nan 8.190 nan 0.000 0.475 19 N N 4.991 123.563 118.700 -0.212 0.000 2.663 19 N HA 0.037 4.776 4.740 -0.001 0.000 0.250 19 N C 1.008 176.415 175.510 -0.171 0.000 1.129 19 N CA 0.111 53.071 53.050 -0.150 0.000 0.995 19 N CB 1.147 39.575 38.487 -0.099 0.000 1.324 19 N HN 0.539 nan 8.380 nan 0.000 0.512 20 V N 0.809 120.629 119.914 -0.158 0.000 2.453 20 V HA -0.192 3.927 4.120 -0.001 0.000 0.252 20 V C 1.428 177.485 176.094 -0.063 0.000 1.068 20 V CA 1.846 64.083 62.300 -0.105 0.000 1.070 20 V CB -0.512 31.306 31.823 -0.008 0.000 0.664 20 V HN 0.340 nan 8.190 nan 0.000 0.461 21 D N -0.043 120.327 120.400 -0.050 0.000 2.265 21 D HA -0.132 4.507 4.640 -0.001 0.000 0.208 21 D C 2.073 178.347 176.300 -0.044 0.000 0.977 21 D CA 1.716 55.695 54.000 -0.034 0.000 0.871 21 D CB 0.129 40.913 40.800 -0.027 0.000 0.925 21 D HN 0.856 nan 8.370 nan 0.000 0.485 22 E N -1.117 119.041 120.200 -0.069 0.000 2.207 22 E HA 0.003 4.352 4.350 -0.001 0.000 0.197 22 E C 1.942 178.475 176.600 -0.113 0.000 0.914 22 E CA 0.040 56.402 56.400 -0.064 0.000 0.914 22 E CB 0.179 29.861 29.700 -0.031 0.000 0.893 22 E HN -0.090 nan 8.360 nan 0.000 0.479 23 V N 1.276 121.063 119.914 -0.213 0.000 2.380 23 V HA -0.245 3.874 4.120 -0.001 0.000 0.251 23 V C 2.309 178.305 176.094 -0.164 0.000 1.063 23 V CA 2.082 64.206 62.300 -0.293 0.000 1.055 23 V CB -0.974 30.618 31.823 -0.385 0.000 0.657 23 V HN 0.523 nan 8.190 nan 0.000 0.455 24 G N -0.001 108.737 108.800 -0.103 0.000 2.421 24 G HA2 -0.163 3.796 3.960 -0.001 0.000 0.216 24 G HA3 -0.163 3.796 3.960 -0.001 0.000 0.216 24 G C 1.629 176.500 174.900 -0.050 0.000 1.171 24 G CA 0.913 45.978 45.100 -0.059 0.000 0.775 24 G HN 0.589 nan 8.290 nan 0.000 0.543 25 G N 0.104 108.879 108.800 -0.041 0.000 2.422 25 G HA2 -0.109 3.850 3.960 -0.001 0.000 0.218 25 G HA3 -0.109 3.850 3.960 -0.001 0.000 0.218 25 G C 1.635 176.513 174.900 -0.036 0.000 1.146 25 G CA 0.974 46.058 45.100 -0.027 0.000 0.769 25 G HN 0.378 nan 8.290 nan 0.000 0.547 26 E N 0.596 120.767 120.200 -0.049 0.000 2.110 26 E HA -0.075 4.274 4.350 -0.001 0.000 0.193 26 E C 2.894 179.460 176.600 -0.057 0.000 0.988 26 E CA 1.032 57.407 56.400 -0.042 0.000 0.804 26 E CB -0.176 29.501 29.700 -0.038 0.000 0.745 26 E HN 0.373 nan 8.360 nan 0.000 0.458 27 A N 0.915 123.691 122.820 -0.073 0.000 1.874 27 A HA -0.113 4.206 4.320 -0.001 0.000 0.214 27 A C 2.187 179.743 177.584 -0.046 0.000 1.189 27 A CA 0.859 52.855 52.037 -0.067 0.000 0.615 27 A CB -0.568 18.378 19.000 -0.089 0.000 0.830 27 A HN 0.235 nan 8.150 nan 0.000 0.443 28 L N 0.311 121.508 121.223 -0.043 0.000 2.046 28 L HA -0.010 4.330 4.340 -0.001 0.000 0.208 28 L C 2.395 179.223 176.870 -0.070 0.000 1.077 28 L CA 2.301 57.113 54.840 -0.047 0.000 0.747 28 L CB -1.080 40.957 42.059 -0.036 0.000 0.896 28 L HN 0.315 nan 8.230 nan 0.000 0.432 29 G N -0.824 107.941 108.800 -0.058 0.000 2.446 29 G HA2 -0.293 3.666 3.960 -0.001 0.000 0.217 29 G HA3 -0.293 3.666 3.960 -0.001 0.000 0.217 29 G C 1.787 176.649 174.900 -0.064 0.000 1.168 29 G CA 0.838 45.903 45.100 -0.058 0.000 0.771 29 G HN 0.386 nan 8.290 nan 0.000 0.551 30 R N -0.600 119.863 120.500 -0.061 0.000 2.148 30 R HA 0.047 4.386 4.340 -0.001 0.000 0.227 30 R C 2.493 178.752 176.300 -0.069 0.000 1.103 30 R CA 0.843 56.898 56.100 -0.075 0.000 0.983 30 R CB -0.378 29.878 30.300 -0.074 0.000 0.874 30 R HN 0.390 nan 8.270 nan 0.000 0.451 31 L N 0.911 122.119 121.223 -0.025 0.000 2.046 31 L HA -0.155 4.184 4.340 -0.001 0.000 0.208 31 L C 1.817 178.676 176.870 -0.020 0.000 1.077 31 L CA 1.685 56.547 54.840 0.037 0.000 0.747 31 L CB -0.133 41.950 42.059 0.039 0.000 0.896 31 L HN 0.128 nan 8.230 nan 0.000 0.432 32 L N -1.979 119.209 121.223 -0.059 0.000 2.179 32 L HA -0.099 4.240 4.340 -0.001 0.000 0.208 32 L C 2.246 179.061 176.870 -0.092 0.000 1.096 32 L CA 0.439 55.240 54.840 -0.065 0.000 0.779 32 L CB -0.433 41.584 42.059 -0.070 0.000 0.922 32 L HN 0.115 nan 8.230 nan 0.000 0.443 33 V N -1.104 118.744 119.914 -0.109 0.000 2.379 33 V HA -0.139 3.981 4.120 -0.001 0.000 0.243 33 V C 2.298 178.266 176.094 -0.209 0.000 1.035 33 V CA 1.053 63.278 62.300 -0.126 0.000 1.035 33 V CB 0.133 31.892 31.823 -0.108 0.000 0.673 33 V HN 0.147 nan 8.190 nan 0.000 0.457 34 V N -1.355 118.370 119.914 -0.314 0.000 2.453 34 V HA -0.116 4.004 4.120 -0.001 0.000 0.247 34 V C 0.908 176.460 176.094 -0.903 0.000 1.048 34 V CA 1.368 63.322 62.300 -0.577 0.000 1.049 34 V CB -0.567 30.854 31.823 -0.670 0.000 0.672 34 V HN 0.625 nan 8.190 nan 0.000 0.457 35 Y N -0.928 119.112 120.300 -0.433 0.000 2.638 35 Y HA 0.394 4.943 4.550 -0.002 0.000 0.367 35 Y C -1.805 173.544 175.900 -0.917 0.000 1.001 35 Y CA -2.915 54.571 58.100 -1.023 0.000 1.133 35 Y CB 0.120 37.909 38.460 -1.117 0.000 1.199 35 Y HN 0.206 nan 8.280 nan 0.000 0.642 36 P HA -0.227 nan 4.420 nan 0.000 0.219 36 P C 1.117 178.436 177.300 0.031 0.000 1.145 36 P CA 1.928 64.975 63.100 -0.089 0.000 0.813 36 P CB -0.109 31.614 31.700 0.039 0.000 0.771 37 W N -0.656 120.705 121.300 0.102 0.000 2.465 37 W HA -0.067 4.592 4.660 -0.002 0.000 0.268 37 W C 1.632 178.200 176.519 0.081 0.000 1.242 37 W CA 1.266 58.650 57.345 0.065 0.000 1.248 37 W CB -2.462 27.031 29.460 0.054 0.000 1.118 37 W HN -0.068 nan 8.180 nan 0.000 0.587 38 T N -1.374 113.151 114.554 -0.048 0.000 3.098 38 T HA -0.146 4.203 4.350 -0.001 0.000 0.266 38 T C 1.443 176.312 174.700 0.283 0.000 1.145 38 T CA 1.333 63.541 62.100 0.181 0.000 1.092 38 T CB -0.492 68.448 68.868 0.121 0.000 0.908 38 T HN 0.453 nan 8.240 nan 0.000 0.526 39 Q N 0.976 120.874 119.800 0.163 0.000 2.364 39 Q HA -0.048 4.291 4.340 -0.001 0.000 0.207 39 Q C 2.511 178.553 176.000 0.070 0.000 0.970 39 Q CA 0.822 56.734 55.803 0.182 0.000 0.888 39 Q CB -0.250 28.548 28.738 0.101 0.000 0.951 39 Q HN 0.749 nan 8.270 nan 0.000 0.469 40 R N -0.130 120.310 120.500 -0.100 0.000 2.249 40 R HA -0.143 4.197 4.340 -0.001 0.000 0.230 40 R C 0.761 176.760 176.300 -0.501 0.000 1.121 40 R CA 1.321 57.224 56.100 -0.328 0.000 0.997 40 R CB -0.279 29.729 30.300 -0.487 0.000 0.867 40 R HN 0.210 nan 8.270 nan 0.000 0.465 41 F N -0.586 119.236 119.950 -0.214 0.000 2.746 41 F HA 0.265 4.792 4.527 0.001 0.000 0.297 41 F C 0.512 175.767 175.800 -0.908 0.000 1.113 41 F CA -0.060 57.603 58.000 -0.561 0.000 1.367 41 F CB 0.377 38.915 39.000 -0.770 0.000 1.111 41 F HN -0.123 nan 8.300 nan 0.000 0.590 42 F N -0.053 119.815 119.950 -0.137 0.000 2.814 42 F HA 0.188 4.714 4.527 -0.002 0.000 0.326 42 F C 1.731 177.413 175.800 -0.197 0.000 1.159 42 F CA -0.870 56.881 58.000 -0.416 0.000 1.234 42 F CB -0.620 38.007 39.000 -0.621 0.000 1.016 42 F HN -0.004 nan 8.300 nan 0.000 0.510 43 E N 0.063 120.274 120.200 0.019 0.000 2.118 43 E HA -0.244 4.105 4.350 -0.001 0.000 0.195 43 E C 1.978 178.659 176.600 0.135 0.000 0.992 43 E CA 1.774 58.215 56.400 0.068 0.000 0.804 43 E CB -0.468 29.245 29.700 0.022 0.000 0.741 43 E HN 0.352 nan 8.360 nan 0.000 0.458 44 S N -0.222 115.569 115.700 0.152 0.000 2.584 44 S HA -0.074 4.395 4.470 -0.001 0.000 0.240 44 S C 1.120 175.960 174.600 0.399 0.000 0.975 44 S CA 0.197 58.532 58.200 0.224 0.000 0.949 44 S CB -0.437 62.888 63.200 0.207 0.000 0.761 44 S HN 0.233 nan 8.310 nan 0.000 0.536 45 F N 2.483 122.491 119.950 0.096 0.000 2.797 45 F HA 0.417 4.944 4.527 -0.001 0.000 0.302 45 F C 1.902 177.732 175.800 0.051 0.000 1.130 45 F CA -0.609 57.439 58.000 0.080 0.000 1.387 45 F CB -0.521 38.542 39.000 0.105 0.000 1.107 45 F HN 0.484 nan 8.300 nan 0.000 0.577 46 G N 0.314 109.241 108.800 0.211 0.000 2.498 46 G HA2 -0.290 3.670 3.960 -0.001 0.000 0.245 46 G HA3 -0.290 3.670 3.960 -0.001 0.000 0.245 46 G C -0.580 174.383 174.900 0.105 0.000 1.204 46 G CA -0.234 44.937 45.100 0.119 0.000 0.933 46 G HN 0.238 nan 8.290 nan 0.000 0.574 47 D N 0.947 121.390 120.400 0.071 0.000 2.371 47 D HA 0.470 5.109 4.640 -0.001 0.000 0.256 47 D C 1.057 177.392 176.300 0.059 0.000 1.193 47 D CA 0.188 54.221 54.000 0.055 0.000 0.881 47 D CB 0.250 41.071 40.800 0.035 0.000 1.143 47 D HN 0.514 nan 8.370 nan 0.000 0.473 48 L N 2.954 124.209 121.223 0.054 0.000 3.431 48 L HA 0.102 4.442 4.340 -0.001 0.000 0.316 48 L C 1.570 178.456 176.870 0.028 0.000 1.305 48 L CA -0.184 54.683 54.840 0.045 0.000 0.995 48 L CB 0.301 42.396 42.059 0.061 0.000 1.411 48 L HN 0.352 nan 8.230 nan 0.000 0.610 49 S N -1.735 113.979 115.700 0.024 0.000 2.436 49 S HA 0.014 4.484 4.470 -0.001 0.000 0.228 49 S C 1.030 175.635 174.600 0.008 0.000 1.014 49 S CA 0.644 58.854 58.200 0.017 0.000 0.950 49 S CB -0.293 62.917 63.200 0.017 0.000 0.784 49 S HN 0.473 nan 8.310 nan 0.000 0.504 50 T N -2.544 112.012 114.554 0.003 0.000 2.916 50 T HA 0.584 4.933 4.350 -0.001 0.000 0.292 50 T C -2.691 172.002 174.700 -0.011 0.000 1.055 50 T CA -1.940 60.157 62.100 -0.005 0.000 1.009 50 T CB 1.570 70.435 68.868 -0.004 0.000 1.118 50 T HN -0.242 nan 8.240 nan 0.000 0.497 51 P HA -0.097 nan 4.420 nan 0.000 0.216 51 P C 0.984 178.270 177.300 -0.023 0.000 1.154 51 P CA 1.147 64.230 63.100 -0.029 0.000 0.865 51 P CB 0.044 31.722 31.700 -0.036 0.000 0.789 52 D N -1.048 119.342 120.400 -0.017 0.000 2.149 52 D HA -0.067 4.572 4.640 -0.001 0.000 0.201 52 D C 1.986 178.281 176.300 -0.008 0.000 0.972 52 D CA 1.358 55.349 54.000 -0.014 0.000 0.835 52 D CB -0.570 40.223 40.800 -0.012 0.000 0.966 52 D HN 0.066 nan 8.370 nan 0.000 0.476 53 A N 0.730 123.548 122.820 -0.004 0.000 1.933 53 A HA -0.124 4.195 4.320 -0.001 0.000 0.218 53 A C 2.514 180.103 177.584 0.007 0.000 1.175 53 A CA 1.113 53.152 52.037 0.004 0.000 0.628 53 A CB -0.578 18.428 19.000 0.010 0.000 0.814 53 A HN 0.132 nan 8.150 nan 0.000 0.444 54 V N -0.279 119.636 119.914 0.002 0.000 2.255 54 V HA -0.224 3.896 4.120 -0.001 0.000 0.243 54 V C 2.626 178.716 176.094 -0.006 0.000 1.038 54 V CA 1.873 64.173 62.300 0.001 0.000 1.008 54 V CB -0.642 31.173 31.823 -0.014 0.000 0.645 54 V HN 0.471 nan 8.190 nan 0.000 0.449 55 M N 0.766 120.357 119.600 -0.016 0.000 2.149 55 M HA -0.081 4.398 4.480 -0.001 0.000 0.261 55 M C 2.077 178.369 176.300 -0.012 0.000 1.064 55 M CA 1.996 57.285 55.300 -0.018 0.000 1.102 55 M CB -1.739 30.848 32.600 -0.021 0.000 1.369 55 M HN 0.445 nan 8.290 nan 0.000 0.408 56 G N -0.418 108.377 108.800 -0.010 0.000 3.042 56 G HA2 -0.074 3.885 3.960 -0.001 0.000 0.212 56 G HA3 -0.074 3.885 3.960 -0.001 0.000 0.212 56 G C 0.651 175.545 174.900 -0.009 0.000 1.166 56 G CA -0.278 44.816 45.100 -0.010 0.000 0.767 56 G HN 0.398 nan 8.290 nan 0.000 0.546 57 N N 1.482 120.180 118.700 -0.004 0.000 2.414 57 N HA 0.053 4.793 4.740 -0.001 0.000 0.268 57 N C -1.408 174.087 175.510 -0.025 0.000 1.286 57 N CA -1.161 51.886 53.050 -0.005 0.000 0.896 57 N CB 1.815 40.315 38.487 0.021 0.000 1.093 57 N HN -0.050 nan 8.380 nan 0.000 0.480 58 P HA -0.108 nan 4.420 nan 0.000 0.218 58 P C 0.770 178.011 177.300 -0.099 0.000 1.148 58 P CA 1.439 64.505 63.100 -0.055 0.000 0.822 58 P CB 0.350 32.018 31.700 -0.053 0.000 0.784 59 K N -0.729 119.563 120.400 -0.180 0.000 2.155 59 K HA -0.018 4.301 4.320 -0.001 0.000 0.203 59 K C 1.907 178.347 176.600 -0.267 0.000 1.052 59 K CA 0.879 56.931 56.287 -0.393 0.000 0.948 59 K CB -0.549 31.471 32.500 -0.800 0.000 0.728 59 K HN 0.010 nan 8.250 nan 0.000 0.448 60 V N 1.837 121.717 119.914 -0.056 0.000 2.358 60 V HA -0.240 3.880 4.120 -0.001 0.000 0.246 60 V C 2.059 178.189 176.094 0.059 0.000 1.047 60 V CA 1.677 64.034 62.300 0.096 0.000 1.035 60 V CB -0.351 31.512 31.823 0.068 0.000 0.658 60 V HN 0.262 nan 8.190 nan 0.000 0.452 61 K N 0.142 120.548 120.400 0.009 0.000 2.057 61 K HA -0.106 4.213 4.320 -0.001 0.000 0.207 61 K C 2.323 178.932 176.600 0.015 0.000 1.049 61 K CA 1.434 57.723 56.287 0.004 0.000 0.931 61 K CB -0.387 32.107 32.500 -0.011 0.000 0.714 61 K HN 0.472 nan 8.250 nan 0.000 0.440 62 A N 0.696 123.521 122.820 0.008 0.000 1.873 62 A HA -0.216 4.104 4.320 -0.001 0.000 0.215 62 A C 1.916 179.549 177.584 0.081 0.000 1.186 62 A CA 1.730 53.781 52.037 0.024 0.000 0.616 62 A CB -0.755 18.242 19.000 -0.005 0.000 0.823 62 A HN 0.332 nan 8.150 nan 0.000 0.442 63 H N -0.295 118.798 119.070 0.038 0.000 2.387 63 H HA -0.017 4.539 4.556 -0.001 0.000 0.299 63 H C 2.147 177.550 175.328 0.125 0.000 1.090 63 H CA 1.550 57.684 56.048 0.143 0.000 1.332 63 H CB -0.459 29.505 29.762 0.338 0.000 1.386 63 H HN 0.371 nan 8.280 nan 0.000 0.516 64 G N 0.035 108.853 108.800 0.030 0.000 2.422 64 G HA2 -0.289 3.671 3.960 -0.001 0.000 0.218 64 G HA3 -0.289 3.671 3.960 -0.001 0.000 0.218 64 G C 1.710 176.591 174.900 -0.030 0.000 1.140 64 G CA 0.724 45.812 45.100 -0.021 0.000 0.775 64 G HN 0.428 nan 8.290 nan 0.000 0.545 65 K N 0.584 120.976 120.400 -0.013 0.000 2.032 65 K HA -0.098 4.221 4.320 -0.001 0.000 0.209 65 K C 2.437 179.043 176.600 0.011 0.000 1.048 65 K CA 1.457 57.746 56.287 0.004 0.000 0.927 65 K CB -0.151 32.356 32.500 0.011 0.000 0.712 65 K HN 0.211 nan 8.250 nan 0.000 0.441 66 K N 0.055 120.437 120.400 -0.030 0.000 2.057 66 K HA -0.098 4.221 4.320 -0.001 0.000 0.206 66 K C 2.040 178.640 176.600 -0.000 0.000 1.050 66 K CA 1.397 57.672 56.287 -0.021 0.000 0.935 66 K CB -0.094 32.361 32.500 -0.074 0.000 0.715 66 K HN -0.006 nan 8.250 nan 0.000 0.439 67 V N 1.985 121.859 119.914 -0.068 0.000 2.332 67 V HA -0.245 3.874 4.120 -0.001 0.000 0.248 67 V C 2.220 178.395 176.094 0.136 0.000 1.055 67 V CA 1.523 63.840 62.300 0.028 0.000 1.038 67 V CB -0.308 31.510 31.823 -0.010 0.000 0.651 67 V HN 0.361 nan 8.190 nan 0.000 0.450 68 L N -0.091 121.204 121.223 0.119 0.000 2.240 68 L HA 0.018 4.357 4.340 -0.001 0.000 0.211 68 L C 2.467 179.525 176.870 0.313 0.000 1.106 68 L CA 1.597 56.570 54.840 0.222 0.000 0.793 68 L CB -1.143 41.005 42.059 0.147 0.000 0.927 68 L HN 0.476 nan 8.230 nan 0.000 0.446 69 G N -0.264 108.658 108.800 0.204 0.000 2.459 69 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.217 69 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.217 69 G C 1.681 176.702 174.900 0.201 0.000 1.183 69 G CA 0.832 46.044 45.100 0.187 0.000 0.776 69 G HN 0.481 nan 8.290 nan 0.000 0.552 70 A N -0.078 122.861 122.820 0.199 0.000 1.972 70 A HA 0.106 4.425 4.320 -0.001 0.000 0.219 70 A C 2.166 179.929 177.584 0.299 0.000 1.169 70 A CA 1.400 53.554 52.037 0.196 0.000 0.635 70 A CB -0.477 18.665 19.000 0.237 0.000 0.810 70 A HN 0.384 nan 8.150 nan 0.000 0.446 71 F N 0.822 120.899 119.950 0.212 0.000 2.146 71 F HA -0.123 4.403 4.527 -0.001 0.000 0.298 71 F C 2.610 178.460 175.800 0.083 0.000 1.096 71 F CA 1.743 59.862 58.000 0.199 0.000 1.275 71 F CB -0.069 39.023 39.000 0.154 0.000 1.008 71 F HN 0.200 nan 8.300 nan 0.000 0.480 72 S N 0.155 116.049 115.700 0.323 0.000 2.383 72 S HA -0.215 4.254 4.470 -0.001 0.000 0.229 72 S C 1.419 176.036 174.600 0.028 0.000 1.030 72 S CA 1.618 59.948 58.200 0.217 0.000 1.002 72 S CB -0.439 63.019 63.200 0.430 0.000 0.829 72 S HN 0.438 nan 8.310 nan 0.000 0.467 73 D N 0.890 121.316 120.400 0.044 0.000 2.224 73 D HA 0.025 4.664 4.640 -0.001 0.000 0.205 73 D C 2.045 178.321 176.300 -0.041 0.000 0.965 73 D CA 0.941 54.944 54.000 0.005 0.000 0.852 73 D CB -0.731 40.056 40.800 -0.022 0.000 0.947 73 D HN 0.458 nan 8.370 nan 0.000 0.494 74 G N 0.631 109.345 108.800 -0.143 0.000 2.403 74 G HA2 -0.139 3.820 3.960 -0.001 0.000 0.216 74 G HA3 -0.139 3.820 3.960 -0.001 0.000 0.216 74 G C 1.533 176.311 174.900 -0.203 0.000 1.154 74 G CA 0.037 45.050 45.100 -0.145 0.000 0.784 74 G HN 0.254 nan 8.290 nan 0.000 0.538 75 L N 0.596 121.621 121.223 -0.330 0.000 2.456 75 L HA 0.053 4.392 4.340 -0.001 0.000 0.224 75 L C 2.975 179.700 176.870 -0.241 0.000 1.148 75 L CA 0.808 55.433 54.840 -0.359 0.000 0.825 75 L CB -0.336 41.401 42.059 -0.536 0.000 0.937 75 L HN 0.333 nan 8.230 nan 0.000 0.450 76 A N -1.248 121.453 122.820 -0.198 0.000 2.178 76 A HA -0.032 4.287 4.320 -0.001 0.000 0.211 76 A C 0.471 177.744 177.584 -0.519 0.000 1.157 76 A CA 0.435 52.290 52.037 -0.303 0.000 0.780 76 A CB -0.364 18.465 19.000 -0.284 0.000 0.828 76 A HN 0.503 nan 8.150 nan 0.000 0.476 77 H N -1.115 117.867 119.070 -0.147 0.000 2.716 77 H HA 0.362 4.917 4.556 -0.001 0.000 0.230 77 H C 0.637 175.887 175.328 -0.130 0.000 1.401 77 H CA -0.367 55.602 56.048 -0.131 0.000 1.168 77 H CB 0.165 29.840 29.762 -0.145 0.000 1.935 77 H HN 0.193 nan 8.280 nan 0.000 0.538 78 L N -0.088 121.092 121.223 -0.072 0.000 2.353 78 L HA -0.114 4.225 4.340 -0.001 0.000 0.220 78 L C 0.976 177.809 176.870 -0.063 0.000 1.133 78 L CA 1.168 55.953 54.840 -0.092 0.000 0.798 78 L CB 0.120 42.097 42.059 -0.137 0.000 0.922 78 L HN 0.496 nan 8.230 nan 0.000 0.445 79 D N -0.595 119.780 120.400 -0.041 0.000 2.339 79 D HA -0.014 4.625 4.640 -0.001 0.000 0.217 79 D C 0.352 176.639 176.300 -0.021 0.000 1.050 79 D CA 0.443 54.423 54.000 -0.032 0.000 0.856 79 D CB 0.188 40.969 40.800 -0.031 0.000 0.922 79 D HN 0.179 nan 8.370 nan 0.000 0.518 80 N N 0.557 119.250 118.700 -0.012 0.000 2.639 80 N HA 0.106 4.845 4.740 -0.001 0.000 0.265 80 N C 0.746 176.228 175.510 -0.046 0.000 1.689 80 N CA -0.051 52.979 53.050 -0.033 0.000 0.813 80 N CB 0.094 38.561 38.487 -0.034 0.000 1.353 80 N HN -0.119 nan 8.380 nan 0.000 0.510 81 L N 0.241 121.451 121.223 -0.021 0.000 2.056 81 L HA -0.037 4.302 4.340 -0.001 0.000 0.207 81 L C 2.110 179.017 176.870 0.062 0.000 1.078 81 L CA 1.003 55.878 54.840 0.059 0.000 0.749 81 L CB -0.111 41.977 42.059 0.047 0.000 0.901 81 L HN 0.322 nan 8.230 nan 0.000 0.433 82 K N 0.011 120.368 120.400 -0.073 0.000 2.009 82 K HA -0.156 4.163 4.320 -0.001 0.000 0.210 82 K C 2.110 178.630 176.600 -0.134 0.000 1.049 82 K CA 1.552 57.709 56.287 -0.216 0.000 0.929 82 K CB -0.569 31.692 32.500 -0.398 0.000 0.714 82 K HN 0.407 nan 8.250 nan 0.000 0.440 83 G N 0.557 109.292 108.800 -0.109 0.000 2.402 83 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.216 83 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.216 83 G C 1.504 176.324 174.900 -0.132 0.000 1.162 83 G CA 1.235 46.283 45.100 -0.087 0.000 0.777 83 G HN 0.221 nan 8.290 nan 0.000 0.539 84 T N 0.721 115.145 114.554 -0.217 0.000 2.737 84 T HA -0.099 4.250 4.350 -0.001 0.000 0.269 84 T C 1.602 176.018 174.700 -0.473 0.000 1.040 84 T CA 1.030 62.880 62.100 -0.416 0.000 1.142 84 T CB -0.263 68.270 68.868 -0.558 0.000 0.861 84 T HN 0.247 nan 8.240 nan 0.000 0.456 85 F N 0.230 120.119 119.950 -0.102 0.000 2.695 85 F HA 0.525 5.051 4.527 -0.001 0.000 0.303 85 F C 1.979 177.776 175.800 -0.004 0.000 1.091 85 F CA -0.668 57.291 58.000 -0.070 0.000 1.300 85 F CB -0.392 38.544 39.000 -0.107 0.000 1.071 85 F HN 0.062 nan 8.300 nan 0.000 0.578 86 A N 0.354 123.263 122.820 0.148 0.000 1.892 86 A HA -0.251 4.068 4.320 -0.001 0.000 0.218 86 A C 2.354 180.010 177.584 0.119 0.000 1.188 86 A CA 2.674 54.822 52.037 0.185 0.000 0.631 86 A CB -1.307 17.792 19.000 0.164 0.000 0.822 86 A HN 0.388 nan 8.150 nan 0.000 0.447 87 T N -2.244 112.353 114.554 0.071 0.000 2.867 87 T HA -0.038 4.311 4.350 -0.001 0.000 0.268 87 T C 1.645 176.399 174.700 0.090 0.000 1.057 87 T CA 1.228 63.362 62.100 0.056 0.000 1.136 87 T CB -0.276 68.609 68.868 0.027 0.000 0.874 87 T HN 0.089 nan 8.240 nan 0.000 0.466 88 L N 1.546 122.854 121.223 0.142 0.000 2.093 88 L HA 0.124 4.463 4.340 -0.001 0.000 0.208 88 L C 2.874 179.897 176.870 0.255 0.000 1.085 88 L CA 1.153 56.134 54.840 0.234 0.000 0.755 88 L CB -1.441 40.790 42.059 0.286 0.000 0.904 88 L HN 0.391 nan 8.230 nan 0.000 0.435 89 S N -0.799 115.001 115.700 0.166 0.000 2.356 89 S HA -0.191 4.278 4.470 -0.001 0.000 0.223 89 S C 1.886 176.504 174.600 0.031 0.000 1.032 89 S CA 1.302 59.587 58.200 0.140 0.000 1.005 89 S CB -0.053 63.259 63.200 0.187 0.000 0.867 89 S HN 0.484 nan 8.310 nan 0.000 0.449 90 E N 0.132 120.327 120.200 -0.008 0.000 2.118 90 E HA -0.167 4.183 4.350 -0.001 0.000 0.195 90 E C 2.070 178.604 176.600 -0.111 0.000 0.992 90 E CA 1.301 57.640 56.400 -0.101 0.000 0.804 90 E CB -0.242 29.431 29.700 -0.044 0.000 0.741 90 E HN 0.454 nan 8.360 nan 0.000 0.458 91 L N 0.566 121.776 121.223 -0.021 0.000 2.005 91 L HA -0.105 4.234 4.340 -0.001 0.000 0.207 91 L C 1.047 177.855 176.870 -0.104 0.000 1.072 91 L CA 1.503 56.310 54.840 -0.055 0.000 0.744 91 L CB -0.298 41.753 42.059 -0.012 0.000 0.895 91 L HN 0.036 nan 8.230 nan 0.000 0.433 95 K N 0.731 120.916 120.400 -0.358 0.000 2.190 95 K HA 0.378 4.697 4.320 -0.001 0.000 0.202 95 K C 2.053 178.311 176.600 -0.570 0.000 1.045 95 K CA 0.589 56.654 56.287 -0.371 0.000 0.976 95 K CB 0.012 32.393 32.500 -0.199 0.000 0.849 95 K HN 0.101 nan 8.250 nan 0.000 0.468 96 L N -0.042 120.906 121.223 -0.458 0.000 2.477 96 L HA 0.105 4.444 4.340 -0.001 0.000 0.220 96 L C -0.357 176.427 176.870 -0.144 0.000 1.106 96 L CA 0.060 54.724 54.840 -0.293 0.000 0.851 96 L CB -0.390 41.515 42.059 -0.258 0.000 0.994 96 L HN 0.375 nan 8.230 nan 0.000 0.462 97 H N -0.790 118.305 119.070 0.041 0.000 2.756 97 H HA -0.098 4.457 4.556 -0.001 0.000 0.315 97 H C -0.392 175.045 175.328 0.182 0.000 1.210 97 H CA 0.132 56.245 56.048 0.108 0.000 1.150 97 H CB -2.159 27.666 29.762 0.104 0.000 1.463 97 H HN 0.071 nan 8.280 nan 0.000 0.427 98 V N 1.344 121.353 119.914 0.158 0.000 2.383 98 V HA 0.059 4.179 4.120 -0.001 0.000 0.275 98 V C 0.983 177.042 176.094 -0.057 0.000 1.036 98 V CA -0.641 61.584 62.300 -0.125 0.000 0.889 98 V CB 1.906 33.541 31.823 -0.313 0.000 0.985 98 V HN 0.281 nan 8.190 nan 0.000 0.459 99 D N 7.598 127.956 120.400 -0.070 0.000 2.412 99 D HA 0.088 4.728 4.640 -0.001 0.000 0.257 99 D C -1.493 174.509 176.300 -0.497 0.000 1.217 99 D CA -1.679 52.228 54.000 -0.155 0.000 0.897 99 D CB 1.774 42.570 40.800 -0.008 0.000 1.132 99 D HN 0.229 nan 8.370 nan 0.000 0.493 100 P HA -0.144 nan 4.420 nan 0.000 0.223 100 P C 0.966 177.961 177.300 -0.508 0.000 1.144 100 P CA 0.741 63.350 63.100 -0.819 0.000 0.783 100 P CB 0.306 31.684 31.700 -0.538 0.000 0.771 101 E N 0.299 120.312 120.200 -0.312 0.000 2.209 101 E HA -0.200 4.149 4.350 -0.001 0.000 0.196 101 E C 1.468 177.952 176.600 -0.194 0.000 0.993 101 E CA 1.457 57.754 56.400 -0.173 0.000 0.819 101 E CB -1.056 28.591 29.700 -0.088 0.000 0.745 101 E HN 0.304 nan 8.360 nan 0.000 0.477 102 N N -1.121 117.385 118.700 -0.324 0.000 2.309 102 N HA -0.111 4.628 4.740 -0.001 0.000 0.182 102 N C 1.014 176.409 175.510 -0.192 0.000 1.018 102 N CA 0.992 53.884 53.050 -0.265 0.000 0.876 102 N CB -0.147 38.155 38.487 -0.309 0.000 0.972 102 N HN 0.150 nan 8.380 nan 0.000 0.434 103 F N 1.108 121.001 119.950 -0.095 0.000 2.234 103 F HA 0.016 4.543 4.527 -0.000 0.000 0.299 103 F C 2.091 177.847 175.800 -0.073 0.000 1.087 103 F CA 0.715 58.656 58.000 -0.099 0.000 1.340 103 F CB -0.453 38.464 39.000 -0.139 0.000 1.031 103 F HN -0.018 nan 8.300 nan 0.000 0.500 104 R N 0.072 120.616 120.500 0.073 0.000 2.090 104 R HA -0.035 4.305 4.340 -0.001 0.000 0.228 104 R C 2.225 178.518 176.300 -0.010 0.000 1.110 104 R CA 0.935 57.054 56.100 0.032 0.000 0.973 104 R CB -0.687 29.617 30.300 0.006 0.000 0.869 104 R HN 0.308 nan 8.270 nan 0.000 0.440 105 L N 0.608 121.784 121.223 -0.079 0.000 2.017 105 L HA -0.199 4.140 4.340 -0.001 0.000 0.208 105 L C 2.428 179.264 176.870 -0.056 0.000 1.073 105 L CA 0.869 55.605 54.840 -0.174 0.000 0.745 105 L CB -0.440 41.394 42.059 -0.375 0.000 0.894 105 L HN 0.176 nan 8.230 nan 0.000 0.432 106 L N 0.260 121.480 121.223 -0.006 0.000 2.083 106 L HA -0.086 4.253 4.340 -0.001 0.000 0.209 106 L C 2.321 179.203 176.870 0.019 0.000 1.083 106 L CA 2.035 56.891 54.840 0.027 0.000 0.752 106 L CB -1.056 41.040 42.059 0.061 0.000 0.899 106 L HN 0.144 nan 8.230 nan 0.000 0.433 107 G N -0.806 108.017 108.800 0.039 0.000 2.421 107 G HA2 -0.318 3.642 3.960 -0.001 0.000 0.216 107 G HA3 -0.318 3.642 3.960 -0.001 0.000 0.216 107 G C 1.463 176.401 174.900 0.064 0.000 1.171 107 G CA 0.837 45.971 45.100 0.056 0.000 0.775 107 G HN 0.436 nan 8.290 nan 0.000 0.543 108 N N 0.188 118.925 118.700 0.061 0.000 2.188 108 N HA -0.072 4.668 4.740 -0.001 0.000 0.184 108 N C 2.356 177.913 175.510 0.078 0.000 1.018 108 N CA 0.915 54.013 53.050 0.080 0.000 0.858 108 N CB -0.453 38.080 38.487 0.077 0.000 0.989 108 N HN 0.188 nan 8.380 nan 0.000 0.426 109 V N 1.405 121.363 119.914 0.073 0.000 2.261 109 V HA -0.190 3.930 4.120 -0.001 0.000 0.246 109 V C 2.384 178.478 176.094 0.000 0.000 1.047 109 V CA 1.158 63.491 62.300 0.056 0.000 1.015 109 V CB -0.651 31.211 31.823 0.066 0.000 0.642 109 V HN 0.225 nan 8.190 nan 0.000 0.446 110 L N 0.276 121.486 121.223 -0.022 0.000 2.089 110 L HA -0.172 4.167 4.340 -0.001 0.000 0.213 110 L C 2.307 179.140 176.870 -0.062 0.000 1.079 110 L CA 1.987 56.785 54.840 -0.070 0.000 0.758 110 L CB -0.639 41.343 42.059 -0.129 0.000 0.891 110 L HN 0.150 nan 8.230 nan 0.000 0.433 111 V N -1.232 118.686 119.914 0.008 0.000 2.343 111 V HA -0.330 3.789 4.120 -0.001 0.000 0.247 111 V C 2.621 178.682 176.094 -0.055 0.000 1.051 111 V CA 1.817 64.140 62.300 0.038 0.000 1.036 111 V CB -0.905 31.027 31.823 0.183 0.000 0.654 111 V HN 0.662 nan 8.190 nan 0.000 0.451 112 C N -0.650 118.643 119.300 -0.012 0.000 2.425 112 C HA -0.092 4.367 4.460 -0.001 0.000 0.277 112 C C 2.755 177.704 174.990 -0.068 0.000 1.280 112 C CA 0.679 59.681 59.018 -0.026 0.000 1.744 112 C CB -0.868 26.868 27.740 -0.006 0.000 1.989 112 C HN 0.438 nan 8.230 nan 0.000 0.491 113 V N 0.919 120.782 119.914 -0.085 0.000 2.358 113 V HA -0.204 3.915 4.120 -0.001 0.000 0.246 113 V C 2.420 178.426 176.094 -0.147 0.000 1.047 113 V CA 1.650 63.909 62.300 -0.068 0.000 1.035 113 V CB -0.639 31.109 31.823 -0.124 0.000 0.658 113 V HN 0.545 nan 8.190 nan 0.000 0.452 114 L N 0.121 121.169 121.223 -0.292 0.000 1.990 114 L HA -0.257 4.082 4.340 -0.001 0.000 0.213 114 L C 2.810 179.353 176.870 -0.546 0.000 1.072 114 L CA 2.024 56.601 54.840 -0.437 0.000 0.755 114 L CB -0.995 40.657 42.059 -0.678 0.000 0.889 114 L HN 0.398 nan 8.230 nan 0.000 0.432 115 A N -1.140 121.217 122.820 -0.771 0.000 1.917 115 A HA -0.311 4.008 4.320 -0.001 0.000 0.219 115 A C 2.230 179.783 177.584 -0.053 0.000 1.182 115 A CA 2.006 53.797 52.037 -0.411 0.000 0.633 115 A CB -1.124 17.816 19.000 -0.101 0.000 0.819 115 A HN 0.577 nan 8.150 nan 0.000 0.448 116 H N -1.942 117.056 119.070 -0.119 0.000 2.387 116 H HA -0.145 4.411 4.556 -0.001 0.000 0.299 116 H C 1.965 177.238 175.328 -0.090 0.000 1.090 116 H CA 1.693 57.706 56.048 -0.059 0.000 1.332 116 H CB -0.095 29.658 29.762 -0.015 0.000 1.386 116 H HN 0.717 nan 8.280 nan 0.000 0.516 117 H N -1.447 117.407 119.070 -0.361 0.000 2.448 117 H HA -0.060 4.495 4.556 -0.002 0.000 0.292 117 H C 1.081 176.029 175.328 -0.634 0.000 1.035 117 H CA 0.830 56.520 56.048 -0.596 0.000 1.349 117 H CB 0.316 29.637 29.762 -0.736 0.000 1.425 117 H HN 0.341 nan 8.280 nan 0.000 0.539 118 F N -0.070 119.851 119.950 -0.050 0.000 2.704 118 F HA 0.210 4.736 4.527 -0.001 0.000 0.304 118 F C 1.835 177.650 175.800 0.026 0.000 1.094 118 F CA 0.505 58.500 58.000 -0.009 0.000 1.275 118 F CB 0.295 39.318 39.000 0.039 0.000 1.073 118 F HN 0.176 nan 8.300 nan 0.000 0.586 119 G N 2.109 110.999 108.800 0.149 0.000 2.634 119 G HA2 -0.446 3.514 3.960 -0.001 0.000 0.309 119 G HA3 -0.446 3.514 3.960 -0.001 0.000 0.309 119 G C 1.543 176.558 174.900 0.193 0.000 1.265 119 G CA 0.736 45.914 45.100 0.130 0.000 0.998 119 G HN 0.299 nan 8.290 nan 0.000 0.551 120 K N 1.216 121.697 120.400 0.136 0.000 2.228 120 K HA -0.186 4.133 4.320 -0.001 0.000 0.205 120 K C 1.970 178.651 176.600 0.135 0.000 1.045 120 K CA 2.437 58.795 56.287 0.119 0.000 0.931 120 K CB -0.376 32.171 32.500 0.079 0.000 0.727 120 K HN 0.737 nan 8.250 nan 0.000 0.458 121 E N -0.315 119.988 120.200 0.171 0.000 2.482 121 E HA -0.042 4.308 4.350 -0.001 0.000 0.196 121 E C -0.550 176.163 176.600 0.188 0.000 1.047 121 E CA -0.205 56.282 56.400 0.146 0.000 0.869 121 E CB 0.025 29.812 29.700 0.146 0.000 0.836 121 E HN 0.235 nan 8.360 nan 0.000 0.520 122 F N 2.160 122.156 119.950 0.077 0.000 2.467 122 F HA 0.133 4.659 4.527 -0.001 0.000 0.349 122 F C 0.139 175.977 175.800 0.063 0.000 1.182 122 F CA -0.619 57.422 58.000 0.068 0.000 1.279 122 F CB -0.200 38.867 39.000 0.111 0.000 1.626 122 F HN -0.208 nan 8.300 nan 0.000 0.596 123 T N 1.964 116.450 114.554 -0.113 0.000 2.828 123 T HA 0.248 4.597 4.350 -0.001 0.000 0.290 123 T C -1.692 172.892 174.700 -0.193 0.000 1.019 123 T CA -1.548 60.495 62.100 -0.095 0.000 1.031 123 T CB 1.191 70.025 68.868 -0.056 0.000 1.001 123 T HN 0.157 nan 8.240 nan 0.000 0.531 124 P HA -0.035 nan 4.420 nan 0.000 0.215 124 P C -1.470 175.763 177.300 -0.113 0.000 1.157 124 P CA 1.333 64.379 63.100 -0.089 0.000 0.874 124 P CB -1.306 30.375 31.700 -0.031 0.000 0.790 125 P HA -0.124 nan 4.420 nan 0.000 0.216 125 P C 1.697 178.934 177.300 -0.105 0.000 1.153 125 P CA 1.120 64.174 63.100 -0.076 0.000 0.858 125 P CB -0.469 31.198 31.700 -0.055 0.000 0.789 126 V N -0.382 119.434 119.914 -0.164 0.000 2.515 126 V HA -0.236 3.883 4.120 -0.001 0.000 0.250 126 V C 2.670 178.621 176.094 -0.240 0.000 1.058 126 V CA 1.718 63.917 62.300 -0.168 0.000 1.064 126 V CB -1.072 30.631 31.823 -0.200 0.000 0.675 126 V HN 0.201 nan 8.190 nan 0.000 0.461 127 Q N 0.091 119.598 119.800 -0.488 0.000 2.046 127 Q HA -0.201 4.139 4.340 -0.001 0.000 0.200 127 Q C 2.309 178.290 176.000 -0.031 0.000 0.975 127 Q CA 1.921 57.503 55.803 -0.368 0.000 0.836 127 Q CB -0.287 28.274 28.738 -0.294 0.000 0.896 127 Q HN 0.598 nan 8.270 nan 0.000 0.428 128 A N 0.859 123.651 122.820 -0.048 0.000 1.948 128 A HA -0.209 4.110 4.320 -0.001 0.000 0.220 128 A C 2.234 179.823 177.584 0.009 0.000 1.177 128 A CA 1.983 54.020 52.037 -0.001 0.000 0.636 128 A CB -0.914 18.078 19.000 -0.014 0.000 0.815 128 A HN 0.583 nan 8.150 nan 0.000 0.449 129 A N -2.081 120.730 122.820 -0.015 0.000 1.929 129 A HA 0.030 4.349 4.320 -0.001 0.000 0.216 129 A C 2.045 179.585 177.584 -0.073 0.000 1.176 129 A CA 1.290 53.288 52.037 -0.066 0.000 0.628 129 A CB -0.662 18.267 19.000 -0.120 0.000 0.816 129 A HN 0.553 nan 8.150 nan 0.000 0.444 130 Y N 0.344 120.667 120.300 0.039 0.000 2.352 130 Y HA -0.167 4.382 4.550 -0.001 0.000 0.292 130 Y C 2.761 178.734 175.900 0.122 0.000 1.136 130 Y CA 1.603 59.779 58.100 0.126 0.000 1.227 130 Y CB 0.063 38.687 38.460 0.272 0.000 0.991 130 Y HN 0.321 nan 8.280 nan 0.000 0.545 131 Q N 0.324 120.253 119.800 0.215 0.000 2.079 131 Q HA -0.166 4.173 4.340 -0.001 0.000 0.200 131 Q C 2.023 178.078 176.000 0.092 0.000 0.974 131 Q CA 1.271 57.166 55.803 0.153 0.000 0.840 131 Q CB -0.237 28.569 28.738 0.114 0.000 0.898 131 Q HN 0.485 nan 8.270 nan 0.000 0.430 132 K N 0.053 120.481 120.400 0.046 0.000 2.057 132 K HA -0.096 4.224 4.320 -0.001 0.000 0.207 132 K C 2.236 178.830 176.600 -0.010 0.000 1.049 132 K CA 1.188 57.481 56.287 0.010 0.000 0.931 132 K CB -0.130 32.358 32.500 -0.020 0.000 0.714 132 K HN -0.038 nan 8.250 nan 0.000 0.440 133 V N 1.384 121.278 119.914 -0.033 0.000 2.255 133 V HA -0.254 3.865 4.120 -0.001 0.000 0.247 133 V C 2.375 178.486 176.094 0.028 0.000 1.051 133 V CA 2.111 64.374 62.300 -0.062 0.000 1.018 133 V CB -0.558 31.177 31.823 -0.145 0.000 0.641 133 V HN 0.282 nan 8.190 nan 0.000 0.445 134 V N -0.918 119.088 119.914 0.154 0.000 2.515 134 V HA -0.100 4.020 4.120 -0.001 0.000 0.250 134 V C 2.437 178.581 176.094 0.083 0.000 1.058 134 V CA 1.775 64.191 62.300 0.194 0.000 1.064 134 V CB -1.323 30.634 31.823 0.224 0.000 0.675 134 V HN 0.389 nan 8.190 nan 0.000 0.461 135 A N 1.562 124.416 122.820 0.057 0.000 1.877 135 A HA 0.047 4.367 4.320 -0.001 0.000 0.216 135 A C 2.427 180.003 177.584 -0.012 0.000 1.186 135 A CA 2.046 54.099 52.037 0.026 0.000 0.620 135 A CB -1.567 17.451 19.000 0.029 0.000 0.822 135 A HN 0.697 nan 8.150 nan 0.000 0.443 136 G N -0.590 108.191 108.800 -0.032 0.000 2.446 136 G HA2 -0.137 3.822 3.960 -0.001 0.000 0.217 136 G HA3 -0.137 3.822 3.960 -0.001 0.000 0.217 136 G C 1.528 176.355 174.900 -0.122 0.000 1.168 136 G CA 1.280 46.341 45.100 -0.065 0.000 0.771 136 G HN 0.319 nan 8.290 nan 0.000 0.551 137 V N 1.517 121.334 119.914 -0.161 0.000 2.343 137 V HA -0.131 3.988 4.120 -0.001 0.000 0.247 137 V C 3.337 179.218 176.094 -0.355 0.000 1.051 137 V CA 2.045 64.144 62.300 -0.335 0.000 1.036 137 V CB -0.819 30.820 31.823 -0.307 0.000 0.654 137 V HN 0.485 nan 8.190 nan 0.000 0.451 138 A N 0.326 123.048 122.820 -0.164 0.000 1.902 138 A HA -0.238 4.082 4.320 -0.001 0.000 0.217 138 A C 2.043 179.583 177.584 -0.074 0.000 1.181 138 A CA 2.131 54.113 52.037 -0.093 0.000 0.623 138 A CB -0.658 18.369 19.000 0.046 0.000 0.818 138 A HN 0.595 nan 8.150 nan 0.000 0.443 139 N N 0.384 119.048 118.700 -0.060 0.000 2.188 139 N HA -0.054 4.685 4.740 -0.001 0.000 0.184 139 N C 1.828 177.325 175.510 -0.022 0.000 1.018 139 N CA 1.534 54.572 53.050 -0.020 0.000 0.858 139 N CB -0.590 37.889 38.487 -0.013 0.000 0.989 139 N HN 0.460 nan 8.380 nan 0.000 0.426 140 A N 0.788 123.546 122.820 -0.104 0.000 1.930 140 A HA -0.002 4.317 4.320 -0.001 0.000 0.217 140 A C 2.222 179.773 177.584 -0.054 0.000 1.175 140 A CA 0.812 52.793 52.037 -0.092 0.000 0.627 140 A CB -0.601 18.340 19.000 -0.099 0.000 0.815 140 A HN 0.224 nan 8.150 nan 0.000 0.443 141 L N -1.195 119.859 121.223 -0.282 0.000 2.376 141 L HA -0.052 4.287 4.340 -0.001 0.000 0.219 141 L C 2.670 179.554 176.870 0.024 0.000 1.133 141 L CA 0.713 55.329 54.840 -0.373 0.000 0.816 141 L CB -0.206 41.148 42.059 -1.175 0.000 0.933 141 L HN 0.433 nan 8.230 nan 0.000 0.449 142 A N -0.789 122.103 122.820 0.121 0.000 2.147 142 A HA -0.122 4.197 4.320 -0.001 0.000 0.211 142 A C 1.984 179.750 177.584 0.304 0.000 1.160 142 A CA 0.590 52.737 52.037 0.184 0.000 0.781 142 A CB -0.641 18.378 19.000 0.033 0.000 0.842 142 A HN 0.599 nan 8.150 nan 0.000 0.475 143 H N -0.357 118.804 119.070 0.151 0.000 2.456 143 H HA 0.049 4.605 4.556 -0.001 0.000 0.296 143 H C 1.011 176.434 175.328 0.159 0.000 1.079 143 H CA 1.749 57.871 56.048 0.124 0.000 1.322 143 H CB 0.146 29.951 29.762 0.071 0.000 1.388 143 H HN 0.107 nan 8.280 nan 0.000 0.538 144 K N 0.687 120.940 120.400 -0.246 0.000 2.437 144 K HA 0.037 4.357 4.320 -0.001 0.000 0.198 144 K C -0.823 175.700 176.600 -0.129 0.000 1.024 144 K CA -0.170 55.932 56.287 -0.307 0.000 1.148 144 K CB -0.224 32.126 32.500 -0.250 0.000 0.860 144 K HN 0.361 nan 8.250 nan 0.000 0.515 145 Y N 1.653 121.888 120.300 -0.108 0.000 2.359 145 Y HA 0.075 4.624 4.550 -0.002 0.000 0.330 145 Y C 1.067 176.934 175.900 -0.056 0.000 1.143 145 Y CA -0.128 57.906 58.100 -0.111 0.000 1.318 145 Y CB 0.503 38.953 38.460 -0.017 0.000 1.234 145 Y HN 0.267 nan 8.280 nan 0.000 0.522 146 H N 0.000 119.130 119.070 0.101 0.000 2.539 146 H HA 0.000 4.555 4.556 -0.001 0.000 0.296 146 H CA 0.000 56.086 56.048 0.063 0.000 1.023 146 H CB 0.000 29.770 29.762 0.013 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496