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 1y7c_1_D DATA FIRST_RESID 1 DATA SEQUENCE MHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.313 176.300 0.021 0.000 1.140 1 M CA 0.000 55.287 55.300 -0.021 0.000 0.988 1 M CB 0.000 32.558 32.600 -0.069 0.000 1.302 2 H N 1.893 120.933 119.070 -0.049 0.000 2.351 2 H HA 0.579 5.136 4.556 0.002 0.000 0.232 2 H C -1.502 173.798 175.328 -0.047 0.000 1.452 2 H CA -0.032 55.990 56.048 -0.042 0.000 1.236 2 H CB 0.339 30.082 29.762 -0.032 0.000 1.579 2 H HN 0.400 nan 8.280 nan 0.000 0.535 3 L N 1.718 122.770 121.223 -0.286 0.000 2.309 3 L HA 0.235 4.576 4.340 0.002 0.000 0.282 3 L C 0.657 177.330 176.870 -0.329 0.000 1.036 3 L CA -0.610 54.077 54.840 -0.256 0.000 0.806 3 L CB 1.929 43.881 42.059 -0.178 0.000 1.220 3 L HN 0.274 nan 8.230 nan 0.000 0.429 4 T N 3.851 118.249 114.554 -0.261 0.000 2.919 4 T HA 0.085 4.436 4.350 0.002 0.000 0.302 4 T C -1.660 172.955 174.700 -0.142 0.000 1.031 4 T CA -0.912 61.071 62.100 -0.195 0.000 1.127 4 T CB 1.285 70.076 68.868 -0.128 0.000 0.952 4 T HN 0.417 nan 8.240 nan 0.000 0.540 5 P HA -0.128 nan 4.420 nan 0.000 0.217 5 P C 1.129 178.383 177.300 -0.076 0.000 1.151 5 P CA 1.144 64.191 63.100 -0.089 0.000 0.849 5 P CB 0.199 31.858 31.700 -0.068 0.000 0.787 6 E N -0.440 119.719 120.200 -0.069 0.000 2.106 6 E HA -0.168 4.183 4.350 0.002 0.000 0.192 6 E C 1.952 178.513 176.600 -0.064 0.000 0.984 6 E CA 1.046 57.413 56.400 -0.055 0.000 0.806 6 E CB -0.519 29.153 29.700 -0.046 0.000 0.750 6 E HN 0.432 nan 8.360 nan 0.000 0.458 7 E N 0.580 120.729 120.200 -0.085 0.000 2.112 7 E HA -0.082 4.269 4.350 0.002 0.000 0.190 7 E C 1.823 178.350 176.600 -0.121 0.000 0.979 7 E CA 0.592 56.932 56.400 -0.100 0.000 0.814 7 E CB 0.078 29.711 29.700 -0.112 0.000 0.762 7 E HN 0.163 nan 8.360 nan 0.000 0.460 8 K N 0.749 121.076 120.400 -0.121 0.000 2.026 8 K HA -0.116 4.205 4.320 0.002 0.000 0.208 8 K C 2.496 179.040 176.600 -0.093 0.000 1.048 8 K CA 1.488 57.700 56.287 -0.125 0.000 0.929 8 K CB -0.295 32.137 32.500 -0.113 0.000 0.713 8 K HN 0.026 nan 8.250 nan 0.000 0.439 9 S N 1.130 116.790 115.700 -0.066 0.000 2.382 9 S HA -0.114 4.357 4.470 0.002 0.000 0.228 9 S C 2.243 176.832 174.600 -0.018 0.000 1.027 9 S CA 1.102 59.280 58.200 -0.036 0.000 0.991 9 S CB -0.134 63.049 63.200 -0.029 0.000 0.823 9 S HN 0.300 nan 8.310 nan 0.000 0.469 10 A N 1.152 123.956 122.820 -0.027 0.000 1.898 10 A HA 0.128 4.449 4.320 0.002 0.000 0.216 10 A C 2.411 180.023 177.584 0.047 0.000 1.181 10 A CA 1.505 53.547 52.037 0.008 0.000 0.620 10 A CB -1.081 17.916 19.000 -0.005 0.000 0.819 10 A HN 0.473 nan 8.150 nan 0.000 0.442 11 V N -0.672 119.202 119.914 -0.068 0.000 2.233 11 V HA -0.256 3.865 4.120 0.002 0.000 0.247 11 V C 2.709 178.861 176.094 0.097 0.000 1.050 11 V CA 2.570 64.761 62.300 -0.181 0.000 1.010 11 V CB -1.345 30.185 31.823 -0.487 0.000 0.637 11 V HN 0.580 nan 8.190 nan 0.000 0.444 12 T N 0.001 114.571 114.554 0.026 0.000 2.624 12 T HA -0.291 4.060 4.350 0.002 0.000 0.268 12 T C 1.944 176.745 174.700 0.168 0.000 1.041 12 T CA 2.131 64.283 62.100 0.087 0.000 1.159 12 T CB -0.431 68.444 68.868 0.011 0.000 0.863 12 T HN 0.595 nan 8.240 nan 0.000 0.434 13 A N 0.991 123.882 122.820 0.117 0.000 1.930 13 A HA 0.045 4.366 4.320 0.002 0.000 0.217 13 A C 2.247 179.892 177.584 0.101 0.000 1.175 13 A CA 1.047 53.141 52.037 0.095 0.000 0.627 13 A CB -0.589 18.443 19.000 0.053 0.000 0.815 13 A HN 0.469 nan 8.150 nan 0.000 0.443 14 L N -1.431 119.874 121.223 0.137 0.000 2.131 14 L HA -0.046 4.296 4.340 0.002 0.000 0.206 14 L C 2.090 179.013 176.870 0.089 0.000 1.087 14 L CA 1.411 56.245 54.840 -0.011 0.000 0.767 14 L CB -1.016 41.054 42.059 0.019 0.000 0.917 14 L HN 0.765 nan 8.230 nan 0.000 0.441 15 W N 1.080 122.448 121.300 0.114 0.000 2.350 15 W HA -0.182 4.479 4.660 0.002 0.000 0.289 15 W C 1.894 178.487 176.519 0.122 0.000 1.215 15 W CA 1.238 58.681 57.345 0.164 0.000 1.236 15 W CB -0.147 29.436 29.460 0.205 0.000 1.130 15 W HN 0.336 nan 8.180 nan 0.000 0.541 16 G N 0.719 109.628 108.800 0.181 0.000 2.450 16 G HA2 -0.290 3.671 3.960 0.002 0.000 0.220 16 G HA3 -0.290 3.671 3.960 0.002 0.000 0.220 16 G C 1.403 176.313 174.900 0.017 0.000 1.130 16 G CA 0.756 45.908 45.100 0.087 0.000 0.760 16 G HN 0.257 nan 8.290 nan 0.000 0.557 17 K N 0.018 120.439 120.400 0.035 0.000 2.417 17 K HA 0.239 4.560 4.320 0.002 0.000 0.196 17 K C -0.133 176.544 176.600 0.127 0.000 1.023 17 K CA -0.271 56.085 56.287 0.116 0.000 1.122 17 K CB 0.937 33.594 32.500 0.262 0.000 0.850 17 K HN 0.137 nan 8.250 nan 0.000 0.521 18 V N 2.584 122.438 119.914 -0.100 0.000 2.465 18 V HA 0.048 4.169 4.120 0.002 0.000 0.279 18 V C 0.177 176.094 176.094 -0.295 0.000 1.045 18 V CA -0.909 61.219 62.300 -0.286 0.000 0.938 18 V CB 1.212 32.523 31.823 -0.854 0.000 0.986 18 V HN 0.241 nan 8.190 nan 0.000 0.467 19 N N 4.306 122.861 118.700 -0.242 0.000 2.469 19 N HA 0.130 4.872 4.740 0.002 0.000 0.239 19 N C 0.700 176.090 175.510 -0.199 0.000 1.053 19 N CA -0.049 52.897 53.050 -0.174 0.000 0.937 19 N CB 1.667 40.081 38.487 -0.122 0.000 1.163 19 N HN 0.393 nan 8.380 nan 0.000 0.509 20 V N 3.220 123.036 119.914 -0.163 0.000 2.490 20 V HA -0.210 3.911 4.120 0.002 0.000 0.250 20 V C 1.258 177.317 176.094 -0.057 0.000 1.061 20 V CA 1.567 63.809 62.300 -0.097 0.000 1.064 20 V CB -0.359 31.465 31.823 0.002 0.000 0.670 20 V HN 0.561 nan 8.190 nan 0.000 0.461 21 D N 0.016 120.385 120.400 -0.052 0.000 2.078 21 D HA -0.148 4.493 4.640 0.002 0.000 0.193 21 D C 2.279 178.555 176.300 -0.040 0.000 0.990 21 D CA 1.471 55.451 54.000 -0.033 0.000 0.827 21 D CB -0.159 40.625 40.800 -0.027 0.000 0.975 21 D HN 0.501 nan 8.370 nan 0.000 0.451 22 E N 0.039 120.207 120.200 -0.053 0.000 2.046 22 E HA -0.086 4.265 4.350 0.002 0.000 0.190 22 E C 2.264 178.826 176.600 -0.064 0.000 0.982 22 E CA 0.620 56.998 56.400 -0.037 0.000 0.800 22 E CB 0.068 29.760 29.700 -0.013 0.000 0.756 22 E HN 0.076 nan 8.360 nan 0.000 0.449 23 V N 0.820 120.637 119.914 -0.161 0.000 2.427 23 V HA -0.150 3.971 4.120 0.002 0.000 0.248 23 V C 2.306 178.326 176.094 -0.123 0.000 1.051 23 V CA 1.900 64.058 62.300 -0.237 0.000 1.048 23 V CB -0.760 30.837 31.823 -0.377 0.000 0.666 23 V HN 0.378 nan 8.190 nan 0.000 0.456 24 G N -0.000 108.753 108.800 -0.078 0.000 2.403 24 G HA2 -0.079 3.882 3.960 0.002 0.000 0.216 24 G HA3 -0.079 3.882 3.960 0.002 0.000 0.216 24 G C 1.608 176.486 174.900 -0.037 0.000 1.154 24 G CA 0.830 45.903 45.100 -0.045 0.000 0.784 24 G HN 0.562 nan 8.290 nan 0.000 0.538 25 G N 0.286 109.068 108.800 -0.029 0.000 2.402 25 G HA2 -0.136 3.825 3.960 0.002 0.000 0.216 25 G HA3 -0.136 3.825 3.960 0.002 0.000 0.216 25 G C 1.527 176.419 174.900 -0.013 0.000 1.162 25 G CA 1.072 46.163 45.100 -0.015 0.000 0.777 25 G HN 0.498 nan 8.290 nan 0.000 0.539 26 E N 0.290 120.484 120.200 -0.011 0.000 2.106 26 E HA 0.009 4.360 4.350 0.002 0.000 0.192 26 E C 2.785 179.378 176.600 -0.012 0.000 0.984 26 E CA 0.757 57.160 56.400 0.005 0.000 0.806 26 E CB -0.131 29.604 29.700 0.058 0.000 0.750 26 E HN 0.344 nan 8.360 nan 0.000 0.458 27 A N 1.044 123.845 122.820 -0.032 0.000 1.855 27 A HA -0.166 4.155 4.320 0.002 0.000 0.215 27 A C 2.120 179.691 177.584 -0.022 0.000 1.191 27 A CA 1.184 53.199 52.037 -0.037 0.000 0.613 27 A CB -0.665 18.295 19.000 -0.067 0.000 0.829 27 A HN 0.352 nan 8.150 nan 0.000 0.442 28 L N -0.089 121.119 121.223 -0.024 0.000 2.093 28 L HA 0.019 4.360 4.340 0.002 0.000 0.208 28 L C 2.362 179.213 176.870 -0.032 0.000 1.085 28 L CA 2.103 56.930 54.840 -0.022 0.000 0.755 28 L CB -0.716 41.327 42.059 -0.026 0.000 0.904 28 L HN 0.315 nan 8.230 nan 0.000 0.435 29 G N -1.089 107.695 108.800 -0.027 0.000 2.394 29 G HA2 -0.205 3.756 3.960 0.002 0.000 0.215 29 G HA3 -0.205 3.756 3.960 0.002 0.000 0.215 29 G C 1.742 176.621 174.900 -0.035 0.000 1.165 29 G CA 0.510 45.594 45.100 -0.028 0.000 0.784 29 G HN 0.318 nan 8.290 nan 0.000 0.535 30 R N -0.577 119.902 120.500 -0.035 0.000 2.105 30 R HA -0.024 4.317 4.340 0.002 0.000 0.239 30 R C 2.504 178.772 176.300 -0.054 0.000 1.135 30 R CA 1.115 57.182 56.100 -0.055 0.000 0.967 30 R CB -0.515 29.755 30.300 -0.051 0.000 0.861 30 R HN 0.366 nan 8.270 nan 0.000 0.442 31 L N 1.178 122.398 121.223 -0.004 0.000 1.990 31 L HA -0.208 4.133 4.340 0.002 0.000 0.213 31 L C 1.983 178.853 176.870 -0.000 0.000 1.072 31 L CA 1.761 56.632 54.840 0.053 0.000 0.755 31 L CB -0.322 41.777 42.059 0.068 0.000 0.889 31 L HN 0.167 nan 8.230 nan 0.000 0.432 32 L N -1.666 119.546 121.223 -0.018 0.000 2.362 32 L HA -0.143 4.198 4.340 0.002 0.000 0.219 32 L C 2.084 178.914 176.870 -0.067 0.000 1.134 32 L CA 0.446 55.272 54.840 -0.022 0.000 0.807 32 L CB -0.380 41.675 42.059 -0.006 0.000 0.927 32 L HN 0.210 nan 8.230 nan 0.000 0.447 33 V N -1.637 118.217 119.914 -0.099 0.000 2.581 33 V HA -0.078 4.043 4.120 0.002 0.000 0.240 33 V C 2.211 178.175 176.094 -0.216 0.000 1.054 33 V CA 0.659 62.886 62.300 -0.121 0.000 1.076 33 V CB 0.628 32.395 31.823 -0.093 0.000 0.748 33 V HN 0.101 nan 8.190 nan 0.000 0.474 34 V N -1.046 118.664 119.914 -0.339 0.000 2.453 34 V HA -0.121 4.000 4.120 0.002 0.000 0.247 34 V C 0.911 176.436 176.094 -0.949 0.000 1.048 34 V CA 1.423 63.344 62.300 -0.631 0.000 1.049 34 V CB -0.587 30.789 31.823 -0.746 0.000 0.672 34 V HN 0.626 nan 8.190 nan 0.000 0.457 35 Y N 0.327 120.377 120.300 -0.416 0.000 2.726 35 Y HA 0.387 4.938 4.550 0.002 0.000 0.367 35 Y C -1.515 173.881 175.900 -0.839 0.000 1.038 35 Y CA -3.195 54.314 58.100 -0.986 0.000 1.174 35 Y CB -0.106 37.647 38.460 -1.179 0.000 1.265 35 Y HN 0.165 nan 8.280 nan 0.000 0.622 36 P HA -0.247 nan 4.420 nan 0.000 0.218 36 P C 1.157 178.479 177.300 0.036 0.000 1.147 36 P CA 1.954 65.018 63.100 -0.060 0.000 0.827 36 P CB -0.073 31.666 31.700 0.065 0.000 0.778 37 W N 0.836 122.188 121.300 0.087 0.000 2.525 37 W HA -0.027 4.634 4.660 0.002 0.000 0.259 37 W C 1.520 178.062 176.519 0.039 0.000 1.253 37 W CA 1.370 58.736 57.345 0.035 0.000 1.262 37 W CB -2.330 27.144 29.460 0.023 0.000 1.122 37 W HN -0.052 nan 8.180 nan 0.000 0.607 38 T N -1.602 112.891 114.554 -0.102 0.000 3.118 38 T HA -0.071 4.281 4.350 0.002 0.000 0.260 38 T C 1.394 176.242 174.700 0.247 0.000 1.139 38 T CA 1.027 63.224 62.100 0.160 0.000 1.085 38 T CB -0.451 68.503 68.868 0.144 0.000 0.934 38 T HN 0.457 nan 8.240 nan 0.000 0.518 39 Q N 1.199 121.078 119.800 0.131 0.000 2.437 39 Q HA -0.025 4.316 4.340 0.002 0.000 0.210 39 Q C 2.429 178.408 176.000 -0.036 0.000 0.972 39 Q CA 0.710 56.608 55.803 0.159 0.000 0.903 39 Q CB -0.337 28.460 28.738 0.097 0.000 0.967 39 Q HN 0.739 nan 8.270 nan 0.000 0.486 40 R N 0.059 120.423 120.500 -0.226 0.000 2.249 40 R HA -0.134 4.207 4.340 0.002 0.000 0.230 40 R C 0.897 176.833 176.300 -0.608 0.000 1.121 40 R CA 1.341 57.178 56.100 -0.440 0.000 0.997 40 R CB -0.314 29.621 30.300 -0.609 0.000 0.867 40 R HN 0.244 nan 8.270 nan 0.000 0.465 41 F N -0.370 119.297 119.950 -0.473 0.000 2.714 41 F HA 0.264 4.792 4.527 0.002 0.000 0.294 41 F C 0.488 175.640 175.800 -1.079 0.000 1.120 41 F CA -0.146 57.346 58.000 -0.846 0.000 1.398 41 F CB 0.437 38.713 39.000 -1.206 0.000 1.120 41 F HN -0.136 nan 8.300 nan 0.000 0.589 42 F N 0.158 119.983 119.950 -0.208 0.000 2.798 42 F HA 0.278 4.806 4.527 0.002 0.000 0.333 42 F C 1.211 176.848 175.800 -0.271 0.000 1.324 42 F CA -0.478 57.182 58.000 -0.567 0.000 1.183 42 F CB 0.054 38.531 39.000 -0.872 0.000 1.132 42 F HN -0.131 nan 8.300 nan 0.000 0.521 43 E N 0.160 120.350 120.200 -0.018 0.000 2.112 43 E HA -0.122 4.230 4.350 0.002 0.000 0.190 43 E C 2.233 178.907 176.600 0.122 0.000 0.979 43 E CA 1.244 57.669 56.400 0.041 0.000 0.814 43 E CB -0.092 29.611 29.700 0.005 0.000 0.762 43 E HN 0.445 nan 8.360 nan 0.000 0.460 44 S N -0.128 115.675 115.700 0.171 0.000 2.547 44 S HA 0.002 4.473 4.470 0.002 0.000 0.235 44 S C 1.773 176.607 174.600 0.390 0.000 0.980 44 S CA 0.226 58.571 58.200 0.241 0.000 0.941 44 S CB -0.664 62.670 63.200 0.224 0.000 0.763 44 S HN 0.195 nan 8.310 nan 0.000 0.532 45 F N 2.045 122.053 119.950 0.097 0.000 2.456 45 F HA 0.298 4.827 4.527 0.002 0.000 0.298 45 F C 1.998 177.827 175.800 0.048 0.000 1.104 45 F CA 0.161 58.205 58.000 0.073 0.000 1.435 45 F CB 0.037 39.085 39.000 0.081 0.000 1.078 45 F HN 0.608 nan 8.300 nan 0.000 0.546 46 G N 0.356 109.297 108.800 0.234 0.000 2.358 46 G HA2 -0.228 3.733 3.960 0.002 0.000 0.198 46 G HA3 -0.228 3.733 3.960 0.002 0.000 0.198 46 G C -1.473 173.494 174.900 0.111 0.000 1.220 46 G CA -0.433 44.747 45.100 0.133 0.000 1.187 46 G HN 0.105 nan 8.290 nan 0.000 0.544 47 D N 1.060 121.509 120.400 0.081 0.000 2.325 47 D HA 0.528 5.169 4.640 0.002 0.000 0.251 47 D C 0.976 177.315 176.300 0.065 0.000 1.196 47 D CA -0.035 54.001 54.000 0.061 0.000 0.866 47 D CB 0.292 41.117 40.800 0.041 0.000 1.101 47 D HN 0.519 nan 8.370 nan 0.000 0.476 48 L N 2.855 124.114 121.223 0.061 0.000 3.289 48 L HA 0.209 4.551 4.340 0.002 0.000 0.291 48 L C 1.463 178.354 176.870 0.034 0.000 1.279 48 L CA -0.307 54.565 54.840 0.053 0.000 1.025 48 L CB 0.429 42.530 42.059 0.070 0.000 1.413 48 L HN 0.220 nan 8.230 nan 0.000 0.593 49 S N -0.312 115.406 115.700 0.029 0.000 2.447 49 S HA -0.022 4.449 4.470 0.002 0.000 0.233 49 S C 1.029 175.636 174.600 0.012 0.000 1.006 49 S CA 1.217 59.429 58.200 0.020 0.000 0.957 49 S CB -0.208 63.003 63.200 0.019 0.000 0.773 49 S HN 0.676 nan 8.310 nan 0.000 0.507 50 T N -2.559 112.001 114.554 0.010 0.000 2.883 50 T HA 0.445 4.796 4.350 0.002 0.000 0.301 50 T C -2.816 171.882 174.700 -0.005 0.000 1.158 50 T CA -1.921 60.179 62.100 0.000 0.000 1.007 50 T CB 1.781 70.649 68.868 0.000 0.000 1.186 50 T HN -0.320 nan 8.240 nan 0.000 0.499 51 P HA -0.168 nan 4.420 nan 0.000 0.214 51 P C 1.184 178.475 177.300 -0.015 0.000 1.169 51 P CA 1.519 64.605 63.100 -0.023 0.000 0.908 51 P CB -0.046 31.636 31.700 -0.031 0.000 0.791 52 D N -0.373 120.020 120.400 -0.012 0.000 2.116 52 D HA -0.188 4.453 4.640 0.002 0.000 0.193 52 D C 1.885 178.184 176.300 -0.001 0.000 0.998 52 D CA 1.825 55.821 54.000 -0.008 0.000 0.836 52 D CB -0.810 39.986 40.800 -0.008 0.000 0.951 52 D HN 0.160 nan 8.370 nan 0.000 0.449 53 A N 0.748 123.570 122.820 0.004 0.000 2.066 53 A HA -0.011 4.310 4.320 0.002 0.000 0.218 53 A C 2.512 180.108 177.584 0.020 0.000 1.157 53 A CA 0.642 52.687 52.037 0.013 0.000 0.670 53 A CB -0.293 18.717 19.000 0.017 0.000 0.804 53 A HN 0.138 nan 8.150 nan 0.000 0.453 54 V N -0.279 119.644 119.914 0.014 0.000 2.331 54 V HA -0.165 3.956 4.120 0.002 0.000 0.242 54 V C 2.529 178.630 176.094 0.012 0.000 1.034 54 V CA 1.644 63.955 62.300 0.019 0.000 1.027 54 V CB -0.530 31.297 31.823 0.006 0.000 0.667 54 V HN 0.475 nan 8.190 nan 0.000 0.457 55 M N 0.671 120.271 119.600 -0.001 0.000 2.279 55 M HA -0.041 4.440 4.480 0.002 0.000 0.264 55 M C 2.131 178.429 176.300 -0.002 0.000 1.062 55 M CA 1.868 57.165 55.300 -0.004 0.000 1.099 55 M CB -1.678 30.915 32.600 -0.011 0.000 1.394 55 M HN 0.437 nan 8.290 nan 0.000 0.426 56 G N 0.119 108.919 108.800 0.001 0.000 2.539 56 G HA2 -0.112 3.850 3.960 0.002 0.000 0.215 56 G HA3 -0.112 3.850 3.960 0.002 0.000 0.215 56 G C 0.789 175.689 174.900 -0.000 0.000 1.141 56 G CA -0.195 44.904 45.100 -0.002 0.000 0.806 56 G HN 0.432 nan 8.290 nan 0.000 0.533 57 N N 1.724 120.430 118.700 0.010 0.000 2.434 57 N HA 0.056 4.797 4.740 0.002 0.000 0.268 57 N C -1.039 174.462 175.510 -0.016 0.000 1.256 57 N CA -1.422 51.635 53.050 0.011 0.000 0.914 57 N CB 1.872 40.389 38.487 0.051 0.000 1.088 57 N HN 0.038 nan 8.380 nan 0.000 0.478 58 P HA -0.118 nan 4.420 nan 0.000 0.220 58 P C 0.848 178.073 177.300 -0.126 0.000 1.148 58 P CA 1.143 64.204 63.100 -0.065 0.000 0.803 58 P CB 0.482 32.146 31.700 -0.060 0.000 0.782 59 K N -0.324 119.944 120.400 -0.220 0.000 2.148 59 K HA -0.033 4.289 4.320 0.002 0.000 0.204 59 K C 2.054 178.349 176.600 -0.508 0.000 1.050 59 K CA 0.739 56.709 56.287 -0.528 0.000 0.942 59 K CB -0.287 31.687 32.500 -0.876 0.000 0.724 59 K HN -0.047 nan 8.250 nan 0.000 0.446 60 V N 0.913 120.748 119.914 -0.133 0.000 2.283 60 V HA -0.205 3.916 4.120 0.002 0.000 0.243 60 V C 1.955 178.083 176.094 0.056 0.000 1.039 60 V CA 1.627 64.007 62.300 0.134 0.000 1.016 60 V CB -0.209 31.693 31.823 0.133 0.000 0.650 60 V HN 0.195 nan 8.190 nan 0.000 0.449 61 K N 0.301 120.702 120.400 0.001 0.000 2.103 61 K HA -0.110 4.211 4.320 0.002 0.000 0.207 61 K C 2.089 178.688 176.600 -0.002 0.000 1.048 61 K CA 1.615 57.900 56.287 -0.005 0.000 0.930 61 K CB -0.486 32.004 32.500 -0.016 0.000 0.716 61 K HN 0.483 nan 8.250 nan 0.000 0.444 62 A N -0.614 122.197 122.820 -0.016 0.000 2.016 62 A HA -0.125 4.196 4.320 0.002 0.000 0.217 62 A C 1.871 179.488 177.584 0.055 0.000 1.162 62 A CA 1.425 53.459 52.037 -0.005 0.000 0.662 62 A CB -0.552 18.423 19.000 -0.041 0.000 0.812 62 A HN 0.403 nan 8.150 nan 0.000 0.450 63 H N -0.299 118.767 119.070 -0.007 0.000 2.436 63 H HA 0.083 4.640 4.556 0.002 0.000 0.294 63 H C 2.085 177.462 175.328 0.082 0.000 1.048 63 H CA 1.431 57.534 56.048 0.092 0.000 1.353 63 H CB -0.416 29.499 29.762 0.256 0.000 1.414 63 H HN 0.309 nan 8.280 nan 0.000 0.536 64 G N 0.473 109.272 108.800 -0.000 0.000 2.422 64 G HA2 -0.292 3.669 3.960 0.002 0.000 0.218 64 G HA3 -0.292 3.669 3.960 0.002 0.000 0.218 64 G C 1.674 176.547 174.900 -0.045 0.000 1.146 64 G CA 0.746 45.817 45.100 -0.049 0.000 0.769 64 G HN 0.432 nan 8.290 nan 0.000 0.547 65 K N 0.494 120.883 120.400 -0.019 0.000 2.296 65 K HA 0.044 4.365 4.320 0.002 0.000 0.200 65 K C 2.295 178.906 176.600 0.018 0.000 1.048 65 K CA 1.019 57.309 56.287 0.005 0.000 0.966 65 K CB -0.085 32.421 32.500 0.010 0.000 0.754 65 K HN 0.300 nan 8.250 nan 0.000 0.466 66 K N 0.259 120.652 120.400 -0.013 0.000 2.044 66 K HA -0.044 4.277 4.320 0.002 0.000 0.204 66 K C 1.869 178.469 176.600 -0.001 0.000 1.049 66 K CA 0.893 57.182 56.287 0.004 0.000 0.945 66 K CB 0.118 32.628 32.500 0.016 0.000 0.724 66 K HN -0.081 nan 8.250 nan 0.000 0.440 67 V N 1.580 121.434 119.914 -0.100 0.000 2.261 67 V HA -0.257 3.864 4.120 0.002 0.000 0.246 67 V C 2.302 178.447 176.094 0.085 0.000 1.047 67 V CA 1.534 63.812 62.300 -0.037 0.000 1.015 67 V CB -0.387 31.352 31.823 -0.139 0.000 0.642 67 V HN 0.407 nan 8.190 nan 0.000 0.446 68 L N 0.213 121.488 121.223 0.086 0.000 2.275 68 L HA -0.071 4.271 4.340 0.002 0.000 0.215 68 L C 2.420 179.475 176.870 0.309 0.000 1.119 68 L CA 1.736 56.695 54.840 0.197 0.000 0.790 68 L CB -1.368 40.767 42.059 0.127 0.000 0.919 68 L HN 0.507 nan 8.230 nan 0.000 0.443 69 G N -0.259 108.661 108.800 0.200 0.000 2.524 69 G HA2 -0.296 3.665 3.960 0.002 0.000 0.215 69 G HA3 -0.296 3.665 3.960 0.002 0.000 0.215 69 G C 1.732 176.767 174.900 0.226 0.000 1.239 69 G CA 0.930 46.144 45.100 0.191 0.000 0.798 69 G HN 0.467 nan 8.290 nan 0.000 0.557 70 A N 0.207 123.151 122.820 0.206 0.000 1.948 70 A HA -0.055 4.267 4.320 0.002 0.000 0.220 70 A C 2.226 180.009 177.584 0.331 0.000 1.177 70 A CA 1.890 54.067 52.037 0.234 0.000 0.636 70 A CB -0.618 18.526 19.000 0.240 0.000 0.815 70 A HN 0.487 nan 8.150 nan 0.000 0.449 71 F N 0.486 120.541 119.950 0.174 0.000 2.102 71 F HA -0.143 4.385 4.527 0.002 0.000 0.298 71 F C 2.688 178.549 175.800 0.102 0.000 1.105 71 F CA 1.883 59.967 58.000 0.140 0.000 1.239 71 F CB -0.473 38.563 39.000 0.060 0.000 0.991 71 F HN 0.212 nan 8.300 nan 0.000 0.474 72 S N 0.205 116.141 115.700 0.393 0.000 2.372 72 S HA -0.252 4.219 4.470 0.002 0.000 0.227 72 S C 1.670 176.332 174.600 0.103 0.000 1.044 72 S CA 1.975 60.366 58.200 0.318 0.000 1.050 72 S CB -0.597 62.959 63.200 0.592 0.000 0.901 72 S HN 0.516 nan 8.310 nan 0.000 0.447 73 D N 0.344 120.808 120.400 0.107 0.000 2.144 73 D HA 0.000 4.641 4.640 0.002 0.000 0.200 73 D C 2.042 178.333 176.300 -0.015 0.000 0.978 73 D CA 1.133 55.165 54.000 0.054 0.000 0.833 73 D CB -0.972 39.839 40.800 0.018 0.000 0.961 73 D HN 0.517 nan 8.370 nan 0.000 0.470 74 G N 0.548 109.284 108.800 -0.106 0.000 2.471 74 G HA2 -0.161 3.800 3.960 0.002 0.000 0.219 74 G HA3 -0.161 3.800 3.960 0.002 0.000 0.219 74 G C 1.546 176.350 174.900 -0.160 0.000 1.125 74 G CA 0.042 45.023 45.100 -0.199 0.000 0.775 74 G HN 0.272 nan 8.290 nan 0.000 0.548 75 L N 0.416 121.486 121.223 -0.255 0.000 2.622 75 L HA 0.136 4.477 4.340 0.002 0.000 0.233 75 L C 2.708 179.482 176.870 -0.160 0.000 1.156 75 L CA 0.437 55.092 54.840 -0.308 0.000 0.866 75 L CB 0.056 41.814 42.059 -0.501 0.000 0.980 75 L HN 0.313 nan 8.230 nan 0.000 0.448 76 A N -1.817 120.977 122.820 -0.045 0.000 2.348 76 A HA 0.067 4.388 4.320 0.002 0.000 0.224 76 A C 0.451 177.782 177.584 -0.422 0.000 1.227 76 A CA 0.077 52.011 52.037 -0.170 0.000 0.885 76 A CB -0.290 18.617 19.000 -0.154 0.000 0.933 76 A HN 0.455 nan 8.150 nan 0.000 0.506 77 H N -1.416 117.551 119.070 -0.171 0.000 2.651 77 H HA 0.297 4.855 4.556 0.002 0.000 0.241 77 H C 0.622 175.855 175.328 -0.158 0.000 1.225 77 H CA -0.557 55.392 56.048 -0.165 0.000 0.942 77 H CB 0.147 29.785 29.762 -0.207 0.000 1.996 77 H HN 0.179 nan 8.280 nan 0.000 0.600 78 L N 0.576 121.753 121.223 -0.077 0.000 2.447 78 L HA -0.101 4.240 4.340 0.002 0.000 0.225 78 L C 0.807 177.632 176.870 -0.076 0.000 1.148 78 L CA 1.549 56.330 54.840 -0.099 0.000 0.808 78 L CB 0.045 42.019 42.059 -0.143 0.000 0.928 78 L HN 0.388 nan 8.230 nan 0.000 0.448 79 D N -1.635 118.727 120.400 -0.064 0.000 2.363 79 D HA 0.084 4.725 4.640 0.002 0.000 0.214 79 D C 0.248 176.525 176.300 -0.038 0.000 1.093 79 D CA 0.233 54.202 54.000 -0.051 0.000 0.837 79 D CB 0.221 40.986 40.800 -0.058 0.000 0.948 79 D HN 0.216 nan 8.370 nan 0.000 0.507 80 N N 0.475 119.156 118.700 -0.032 0.000 2.725 80 N HA 0.059 4.800 4.740 0.002 0.000 0.225 80 N C 0.622 176.102 175.510 -0.051 0.000 1.465 80 N CA -0.003 53.025 53.050 -0.036 0.000 0.830 80 N CB -0.159 38.312 38.487 -0.026 0.000 1.460 80 N HN -0.155 nan 8.380 nan 0.000 0.538 81 L N 0.078 121.283 121.223 -0.029 0.000 2.083 81 L HA -0.046 4.295 4.340 0.002 0.000 0.209 81 L C 2.151 179.053 176.870 0.054 0.000 1.083 81 L CA 0.934 55.791 54.840 0.029 0.000 0.752 81 L CB -0.149 41.977 42.059 0.112 0.000 0.899 81 L HN 0.275 nan 8.230 nan 0.000 0.433 82 K N 0.456 120.853 120.400 -0.006 0.000 2.001 82 K HA -0.176 4.145 4.320 0.002 0.000 0.214 82 K C 2.051 178.650 176.600 -0.002 0.000 1.050 82 K CA 1.842 58.107 56.287 -0.037 0.000 0.934 82 K CB -0.722 31.661 32.500 -0.195 0.000 0.718 82 K HN 0.334 nan 8.250 nan 0.000 0.443 83 G N -1.072 107.699 108.800 -0.047 0.000 2.422 83 G HA2 -0.195 3.766 3.960 0.002 0.000 0.218 83 G HA3 -0.195 3.766 3.960 0.002 0.000 0.218 83 G C 1.387 176.205 174.900 -0.137 0.000 1.140 83 G CA 1.304 46.372 45.100 -0.054 0.000 0.775 83 G HN 0.315 nan 8.290 nan 0.000 0.545 84 T N 0.671 115.066 114.554 -0.265 0.000 2.821 84 T HA -0.026 4.325 4.350 0.002 0.000 0.267 84 T C 1.573 175.914 174.700 -0.598 0.000 1.046 84 T CA 0.751 62.510 62.100 -0.568 0.000 1.139 84 T CB -0.261 68.066 68.868 -0.902 0.000 0.871 84 T HN 0.326 nan 8.240 nan 0.000 0.454 85 F N 0.514 120.410 119.950 -0.090 0.000 2.664 85 F HA 0.505 5.033 4.527 0.002 0.000 0.303 85 F C 2.092 177.888 175.800 -0.008 0.000 1.092 85 F CA -0.524 57.436 58.000 -0.067 0.000 1.305 85 F CB -0.232 38.703 39.000 -0.108 0.000 1.054 85 F HN 0.072 nan 8.300 nan 0.000 0.565 86 A N 0.430 123.326 122.820 0.126 0.000 1.873 86 A HA -0.223 4.098 4.320 0.002 0.000 0.218 86 A C 2.285 179.934 177.584 0.108 0.000 1.193 86 A CA 2.660 54.777 52.037 0.133 0.000 0.629 86 A CB -1.190 17.868 19.000 0.096 0.000 0.826 86 A HN 0.317 nan 8.150 nan 0.000 0.447 87 T N -0.258 114.341 114.554 0.075 0.000 2.788 87 T HA -0.096 4.255 4.350 0.002 0.000 0.268 87 T C 1.756 176.519 174.700 0.105 0.000 1.044 87 T CA 1.430 63.569 62.100 0.065 0.000 1.139 87 T CB -0.277 68.612 68.868 0.035 0.000 0.867 87 T HN 0.200 nan 8.240 nan 0.000 0.454 88 L N 1.046 122.363 121.223 0.156 0.000 2.156 88 L HA 0.100 4.441 4.340 0.002 0.000 0.208 88 L C 2.676 179.712 176.870 0.277 0.000 1.095 88 L CA 1.269 56.255 54.840 0.242 0.000 0.770 88 L CB -0.929 41.301 42.059 0.285 0.000 0.914 88 L HN 0.212 nan 8.230 nan 0.000 0.439 89 S N -0.733 115.083 115.700 0.193 0.000 2.368 89 S HA -0.176 4.296 4.470 0.002 0.000 0.224 89 S C 1.799 176.475 174.600 0.127 0.000 1.029 89 S CA 1.369 59.688 58.200 0.199 0.000 0.988 89 S CB -0.144 63.183 63.200 0.211 0.000 0.838 89 S HN 0.612 nan 8.310 nan 0.000 0.462 90 E N 0.662 120.909 120.200 0.078 0.000 2.106 90 E HA -0.119 4.232 4.350 0.002 0.000 0.192 90 E C 2.125 178.713 176.600 -0.020 0.000 0.984 90 E CA 1.077 57.482 56.400 0.008 0.000 0.806 90 E CB -0.375 29.334 29.700 0.016 0.000 0.750 90 E HN 0.436 nan 8.360 nan 0.000 0.458 91 L N 1.112 122.355 121.223 0.033 0.000 1.989 91 L HA -0.204 4.138 4.340 0.002 0.000 0.211 91 L C 2.102 178.914 176.870 -0.097 0.000 1.071 91 L CA 2.068 56.895 54.840 -0.022 0.000 0.749 91 L CB -0.505 41.566 42.059 0.019 0.000 0.890 91 L HN 0.049 nan 8.230 nan 0.000 0.431 92 H N -2.059 117.011 119.070 0.001 0.000 2.421 92 H HA -0.175 4.382 4.556 0.002 0.000 0.298 92 H C 2.341 177.612 175.328 -0.094 0.000 1.087 92 H CA 1.844 57.934 56.048 0.070 0.000 1.330 92 H CB -0.453 29.540 29.762 0.384 0.000 1.388 92 H HN 0.567 nan 8.280 nan 0.000 0.526 93 C N 0.261 119.381 119.300 -0.300 0.000 2.675 93 C HA -0.083 4.379 4.460 0.002 0.000 0.285 93 C C 2.229 177.010 174.990 -0.348 0.000 1.282 93 C CA 0.984 59.593 59.018 -0.682 0.000 1.708 93 C CB -0.449 26.645 27.740 -1.076 0.000 2.134 93 C HN 0.562 nan 8.230 nan 0.000 0.494 94 D N -0.032 120.214 120.400 -0.257 0.000 2.224 94 D HA -0.032 4.609 4.640 0.002 0.000 0.205 94 D C 1.996 178.130 176.300 -0.276 0.000 0.965 94 D CA 1.156 55.060 54.000 -0.160 0.000 0.852 94 D CB -0.116 40.676 40.800 -0.014 0.000 0.947 94 D HN 0.471 nan 8.370 nan 0.000 0.494 95 K N -0.551 119.642 120.400 -0.345 0.000 2.312 95 K HA 0.281 4.603 4.320 0.002 0.000 0.206 95 K C 1.991 178.312 176.600 -0.464 0.000 1.121 95 K CA 0.086 56.182 56.287 -0.318 0.000 0.923 95 K CB 0.300 32.702 32.500 -0.164 0.000 1.162 95 K HN -0.050 nan 8.250 nan 0.000 0.478 96 L N 0.266 121.249 121.223 -0.400 0.000 2.341 96 L HA 0.080 4.422 4.340 0.002 0.000 0.214 96 L C -0.258 176.508 176.870 -0.174 0.000 1.115 96 L CA 0.238 54.916 54.840 -0.271 0.000 0.820 96 L CB -0.531 41.371 42.059 -0.261 0.000 0.944 96 L HN 0.408 nan 8.230 nan 0.000 0.452 97 H N -0.598 118.493 119.070 0.036 0.000 2.692 97 H HA -0.101 4.456 4.556 0.002 0.000 0.316 97 H C -0.296 175.141 175.328 0.181 0.000 1.176 97 H CA 0.176 56.281 56.048 0.096 0.000 1.142 97 H CB -2.148 27.667 29.762 0.089 0.000 1.475 97 H HN 0.091 nan 8.280 nan 0.000 0.423 98 V N 1.229 121.245 119.914 0.170 0.000 2.432 98 V HA 0.072 4.193 4.120 0.002 0.000 0.275 98 V C 1.010 177.127 176.094 0.037 0.000 1.043 98 V CA -0.578 61.685 62.300 -0.062 0.000 0.925 98 V CB 1.900 33.567 31.823 -0.260 0.000 0.985 98 V HN 0.307 nan 8.190 nan 0.000 0.466 99 D N 4.158 124.573 120.400 0.025 0.000 2.425 99 D HA 0.214 4.855 4.640 0.002 0.000 0.247 99 D C 1.109 177.164 176.300 -0.408 0.000 1.147 99 D CA 0.361 54.323 54.000 -0.062 0.000 0.879 99 D CB 1.819 42.652 40.800 0.055 0.000 1.179 99 D HN 0.605 nan 8.370 nan 0.000 0.456 100 A N 3.830 126.327 122.820 -0.538 0.000 2.131 100 A HA -0.202 4.119 4.320 0.002 0.000 0.220 100 A C 1.841 179.134 177.584 -0.484 0.000 1.158 100 A CA 1.705 53.318 52.037 -0.706 0.000 0.665 100 A CB -0.576 18.082 19.000 -0.570 0.000 0.795 100 A HN 0.695 nan 8.150 nan 0.000 0.460 101 E N 0.831 120.850 120.200 -0.302 0.000 2.204 101 E HA -0.168 4.183 4.350 0.002 0.000 0.195 101 E C 1.517 177.998 176.600 -0.197 0.000 0.990 101 E CA 1.659 57.957 56.400 -0.170 0.000 0.821 101 E CB -0.607 29.047 29.700 -0.077 0.000 0.750 101 E HN 0.757 nan 8.360 nan 0.000 0.477 102 N N -1.048 117.455 118.700 -0.329 0.000 2.223 102 N HA -0.124 4.617 4.740 0.002 0.000 0.185 102 N C 0.997 176.373 175.510 -0.223 0.000 1.016 102 N CA 1.086 53.967 53.050 -0.283 0.000 0.863 102 N CB -0.166 38.103 38.487 -0.364 0.000 0.983 102 N HN 0.154 nan 8.380 nan 0.000 0.429 103 F N 0.958 120.848 119.950 -0.100 0.000 2.171 103 F HA -0.045 4.483 4.527 0.002 0.000 0.300 103 F C 2.224 177.974 175.800 -0.084 0.000 1.090 103 F CA 0.869 58.801 58.000 -0.114 0.000 1.293 103 F CB -0.481 38.426 39.000 -0.155 0.000 1.013 103 F HN -0.064 nan 8.300 nan 0.000 0.486 104 R N -0.090 120.448 120.500 0.064 0.000 2.075 104 R HA -0.004 4.337 4.340 0.002 0.000 0.226 104 R C 2.284 178.568 176.300 -0.027 0.000 1.114 104 R CA 0.708 56.821 56.100 0.021 0.000 0.972 104 R CB -0.516 29.781 30.300 -0.004 0.000 0.869 104 R HN 0.261 nan 8.270 nan 0.000 0.437 105 L N 0.355 121.520 121.223 -0.095 0.000 1.989 105 L HA -0.214 4.127 4.340 0.002 0.000 0.211 105 L C 2.319 179.146 176.870 -0.073 0.000 1.071 105 L CA 1.023 55.743 54.840 -0.200 0.000 0.749 105 L CB -0.531 41.318 42.059 -0.351 0.000 0.890 105 L HN 0.225 nan 8.230 nan 0.000 0.431 106 L N 0.444 121.655 121.223 -0.020 0.000 2.013 106 L HA -0.147 4.195 4.340 0.002 0.000 0.212 106 L C 2.386 179.259 176.870 0.005 0.000 1.073 106 L CA 2.298 57.146 54.840 0.014 0.000 0.753 106 L CB -1.211 40.873 42.059 0.042 0.000 0.890 106 L HN 0.183 nan 8.230 nan 0.000 0.432 107 G N -0.737 108.076 108.800 0.021 0.000 2.476 107 G HA2 -0.365 3.597 3.960 0.002 0.000 0.218 107 G HA3 -0.365 3.597 3.960 0.002 0.000 0.218 107 G C 1.473 176.404 174.900 0.052 0.000 1.164 107 G CA 1.014 46.135 45.100 0.036 0.000 0.768 107 G HN 0.488 nan 8.290 nan 0.000 0.560 108 N N 0.252 118.984 118.700 0.054 0.000 2.166 108 N HA -0.088 4.653 4.740 0.002 0.000 0.186 108 N C 2.348 177.904 175.510 0.077 0.000 1.019 108 N CA 1.076 54.173 53.050 0.079 0.000 0.856 108 N CB -0.512 38.021 38.487 0.077 0.000 0.993 108 N HN 0.214 nan 8.380 nan 0.000 0.426 109 V N 1.512 121.467 119.914 0.069 0.000 2.295 109 V HA -0.190 3.931 4.120 0.002 0.000 0.246 109 V C 2.405 178.502 176.094 0.005 0.000 1.049 109 V CA 1.103 63.437 62.300 0.057 0.000 1.024 109 V CB -0.596 31.273 31.823 0.077 0.000 0.648 109 V HN 0.200 nan 8.190 nan 0.000 0.447 110 L N 0.211 121.420 121.223 -0.024 0.000 2.013 110 L HA -0.165 4.176 4.340 0.002 0.000 0.212 110 L C 2.369 179.200 176.870 -0.066 0.000 1.073 110 L CA 2.004 56.799 54.840 -0.074 0.000 0.753 110 L CB -0.689 41.282 42.059 -0.146 0.000 0.890 110 L HN 0.145 nan 8.230 nan 0.000 0.432 111 V N -1.247 118.670 119.914 0.005 0.000 2.392 111 V HA -0.359 3.762 4.120 0.002 0.000 0.249 111 V C 2.651 178.710 176.094 -0.058 0.000 1.059 111 V CA 1.873 64.191 62.300 0.030 0.000 1.051 111 V CB -0.855 31.087 31.823 0.199 0.000 0.658 111 V HN 0.662 nan 8.190 nan 0.000 0.455 112 C N -0.925 118.373 119.300 -0.003 0.000 2.440 112 C HA -0.069 4.392 4.460 0.002 0.000 0.278 112 C C 2.736 177.709 174.990 -0.029 0.000 1.295 112 C CA 0.704 59.721 59.018 -0.003 0.000 1.738 112 C CB -0.675 27.074 27.740 0.014 0.000 1.987 112 C HN 0.447 nan 8.230 nan 0.000 0.492 113 V N 1.065 120.953 119.914 -0.042 0.000 2.307 113 V HA -0.205 3.916 4.120 0.002 0.000 0.245 113 V C 2.306 178.373 176.094 -0.045 0.000 1.045 113 V CA 1.861 64.166 62.300 0.009 0.000 1.024 113 V CB -0.594 31.204 31.823 -0.042 0.000 0.651 113 V HN 0.542 nan 8.190 nan 0.000 0.449 114 L N 0.151 121.220 121.223 -0.256 0.000 2.083 114 L HA -0.166 4.175 4.340 0.002 0.000 0.209 114 L C 2.706 179.255 176.870 -0.536 0.000 1.083 114 L CA 1.563 56.159 54.840 -0.406 0.000 0.752 114 L CB -0.857 40.782 42.059 -0.700 0.000 0.899 114 L HN 0.361 nan 8.230 nan 0.000 0.433 115 A N -0.641 121.797 122.820 -0.637 0.000 1.898 115 A HA -0.276 4.045 4.320 0.002 0.000 0.216 115 A C 2.151 179.751 177.584 0.027 0.000 1.181 115 A CA 1.752 53.631 52.037 -0.263 0.000 0.620 115 A CB -0.771 18.235 19.000 0.011 0.000 0.819 115 A HN 0.473 nan 8.150 nan 0.000 0.442 116 H N -0.357 118.675 119.070 -0.063 0.000 2.289 116 H HA -0.189 4.368 4.556 0.002 0.000 0.296 116 H C 1.997 177.268 175.328 -0.094 0.000 1.091 116 H CA 2.388 58.410 56.048 -0.043 0.000 1.274 116 H CB -0.490 29.263 29.762 -0.015 0.000 1.364 116 H HN 0.674 nan 8.280 nan 0.000 0.490 117 H N -1.582 117.289 119.070 -0.333 0.000 2.299 117 H HA -0.101 4.457 4.556 0.002 0.000 0.302 117 H C 1.831 176.860 175.328 -0.498 0.000 1.078 117 H CA 1.601 57.331 56.048 -0.530 0.000 1.323 117 H CB -0.273 29.066 29.762 -0.706 0.000 1.381 117 H HN 0.382 nan 8.280 nan 0.000 0.498 118 F N 0.486 120.431 119.950 -0.008 0.000 2.776 118 F HA 0.117 4.645 4.527 0.002 0.000 0.300 118 F C 2.019 177.851 175.800 0.053 0.000 1.116 118 F CA 0.228 58.240 58.000 0.020 0.000 1.375 118 F CB 0.049 39.078 39.000 0.049 0.000 1.109 118 F HN 0.255 nan 8.300 nan 0.000 0.585 119 G N 2.281 111.183 108.800 0.170 0.000 2.698 119 G HA2 -0.501 3.460 3.960 0.002 0.000 0.346 119 G HA3 -0.501 3.460 3.960 0.002 0.000 0.346 119 G C 1.568 176.588 174.900 0.199 0.000 1.287 119 G CA 1.261 46.446 45.100 0.143 0.000 0.990 119 G HN 0.423 nan 8.290 nan 0.000 0.545 120 K N 0.442 120.927 120.400 0.142 0.000 2.077 120 K HA -0.238 4.083 4.320 0.002 0.000 0.213 120 K C 2.150 178.842 176.600 0.152 0.000 1.051 120 K CA 2.373 58.735 56.287 0.125 0.000 0.929 120 K CB -0.454 32.099 32.500 0.088 0.000 0.715 120 K HN 0.597 nan 8.250 nan 0.000 0.451 121 E N 0.042 120.358 120.200 0.193 0.000 2.209 121 E HA -0.123 4.228 4.350 0.002 0.000 0.196 121 E C -0.014 176.702 176.600 0.192 0.000 0.993 121 E CA 0.600 57.105 56.400 0.175 0.000 0.819 121 E CB -0.059 29.761 29.700 0.200 0.000 0.745 121 E HN 0.322 nan 8.360 nan 0.000 0.477 122 F N 1.859 121.857 119.950 0.081 0.000 2.573 122 F HA 0.120 4.648 4.527 0.002 0.000 0.349 122 F C 0.120 175.960 175.800 0.066 0.000 1.213 122 F CA -0.487 57.551 58.000 0.064 0.000 1.300 122 F CB -0.268 38.795 39.000 0.107 0.000 1.661 122 F HN -0.217 nan 8.300 nan 0.000 0.616 123 T N 1.698 116.171 114.554 -0.136 0.000 2.868 123 T HA 0.232 4.584 4.350 0.002 0.000 0.292 123 T C -1.621 172.947 174.700 -0.220 0.000 1.028 123 T CA -1.579 60.450 62.100 -0.118 0.000 1.059 123 T CB 1.385 70.217 68.868 -0.060 0.000 0.991 123 T HN 0.169 nan 8.240 nan 0.000 0.531 124 P HA -0.073 nan 4.420 nan 0.000 0.216 124 P C -1.492 175.738 177.300 -0.116 0.000 1.157 124 P CA 1.461 64.502 63.100 -0.098 0.000 0.880 124 P CB -1.123 30.554 31.700 -0.039 0.000 0.791 125 P HA -0.096 nan 4.420 nan 0.000 0.217 125 P C 1.568 178.806 177.300 -0.103 0.000 1.150 125 P CA 1.072 64.126 63.100 -0.078 0.000 0.832 125 P CB -0.394 31.273 31.700 -0.056 0.000 0.787 126 V N -0.123 119.690 119.914 -0.170 0.000 2.379 126 V HA -0.226 3.895 4.120 0.002 0.000 0.245 126 V C 2.720 178.661 176.094 -0.255 0.000 1.044 126 V CA 1.747 63.942 62.300 -0.174 0.000 1.036 126 V CB -1.240 30.463 31.823 -0.200 0.000 0.664 126 V HN 0.172 nan 8.190 nan 0.000 0.453 127 Q N 0.407 119.865 119.800 -0.570 0.000 2.084 127 Q HA -0.230 4.111 4.340 0.002 0.000 0.202 127 Q C 2.248 178.226 176.000 -0.038 0.000 0.978 127 Q CA 2.108 57.654 55.803 -0.429 0.000 0.844 127 Q CB -0.315 28.202 28.738 -0.370 0.000 0.898 127 Q HN 0.594 nan 8.270 nan 0.000 0.426 128 A N 0.991 123.778 122.820 -0.055 0.000 1.917 128 A HA -0.203 4.119 4.320 0.002 0.000 0.219 128 A C 2.318 179.909 177.584 0.011 0.000 1.182 128 A CA 2.043 54.077 52.037 -0.004 0.000 0.633 128 A CB -1.120 17.867 19.000 -0.022 0.000 0.819 128 A HN 0.608 nan 8.150 nan 0.000 0.448 129 A N -2.084 120.729 122.820 -0.011 0.000 1.930 129 A HA -0.028 4.293 4.320 0.002 0.000 0.217 129 A C 2.070 179.602 177.584 -0.087 0.000 1.175 129 A CA 1.459 53.457 52.037 -0.064 0.000 0.627 129 A CB -0.686 18.245 19.000 -0.116 0.000 0.815 129 A HN 0.586 nan 8.150 nan 0.000 0.443 130 Y N 0.200 120.533 120.300 0.056 0.000 2.314 130 Y HA -0.155 4.396 4.550 0.002 0.000 0.293 130 Y C 2.770 178.746 175.900 0.127 0.000 1.129 130 Y CA 1.570 59.754 58.100 0.140 0.000 1.201 130 Y CB 0.013 38.648 38.460 0.291 0.000 0.999 130 Y HN 0.323 nan 8.280 nan 0.000 0.541 131 Q N 0.484 120.416 119.800 0.220 0.000 2.124 131 Q HA -0.187 4.155 4.340 0.002 0.000 0.202 131 Q C 1.939 177.996 176.000 0.095 0.000 0.977 131 Q CA 1.334 57.229 55.803 0.153 0.000 0.850 131 Q CB -0.270 28.536 28.738 0.113 0.000 0.901 131 Q HN 0.516 nan 8.270 nan 0.000 0.429 132 K N 0.090 120.520 120.400 0.050 0.000 2.097 132 K HA -0.053 4.269 4.320 0.002 0.000 0.205 132 K C 2.194 178.792 176.600 -0.002 0.000 1.050 132 K CA 1.001 57.296 56.287 0.014 0.000 0.938 132 K CB 0.059 32.549 32.500 -0.017 0.000 0.718 132 K HN 0.007 nan 8.250 nan 0.000 0.442 133 V N 1.484 121.388 119.914 -0.017 0.000 2.323 133 V HA -0.200 3.922 4.120 0.002 0.000 0.244 133 V C 2.449 178.578 176.094 0.058 0.000 1.041 133 V CA 1.645 63.918 62.300 -0.044 0.000 1.025 133 V CB -0.442 31.287 31.823 -0.157 0.000 0.656 133 V HN 0.186 nan 8.190 nan 0.000 0.451 134 V N -0.192 119.818 119.914 0.161 0.000 2.332 134 V HA -0.198 3.923 4.120 0.002 0.000 0.248 134 V C 2.528 178.680 176.094 0.097 0.000 1.055 134 V CA 2.033 64.448 62.300 0.193 0.000 1.038 134 V CB -1.595 30.349 31.823 0.202 0.000 0.651 134 V HN 0.382 nan 8.190 nan 0.000 0.450 135 A N 1.527 124.389 122.820 0.070 0.000 1.865 135 A HA -0.008 4.313 4.320 0.002 0.000 0.217 135 A C 2.467 180.060 177.584 0.015 0.000 1.191 135 A CA 2.356 54.418 52.037 0.041 0.000 0.623 135 A CB -1.672 17.351 19.000 0.038 0.000 0.826 135 A HN 0.758 nan 8.150 nan 0.000 0.444 136 G N -0.715 108.087 108.800 0.003 0.000 2.440 136 G HA2 -0.126 3.836 3.960 0.002 0.000 0.218 136 G HA3 -0.126 3.836 3.960 0.002 0.000 0.218 136 G C 1.513 176.386 174.900 -0.045 0.000 1.154 136 G CA 1.307 46.396 45.100 -0.018 0.000 0.767 136 G HN 0.338 nan 8.290 nan 0.000 0.552 137 V N 1.517 121.391 119.914 -0.068 0.000 2.307 137 V HA -0.118 4.004 4.120 0.002 0.000 0.245 137 V C 3.337 179.267 176.094 -0.273 0.000 1.045 137 V CA 1.983 64.160 62.300 -0.206 0.000 1.024 137 V CB -0.899 30.810 31.823 -0.190 0.000 0.651 137 V HN 0.477 nan 8.190 nan 0.000 0.449 138 A N 0.100 122.845 122.820 -0.126 0.000 1.908 138 A HA -0.267 4.054 4.320 0.002 0.000 0.218 138 A C 2.140 179.692 177.584 -0.054 0.000 1.181 138 A CA 2.144 54.142 52.037 -0.066 0.000 0.627 138 A CB -0.711 18.328 19.000 0.064 0.000 0.818 138 A HN 0.605 nan 8.150 nan 0.000 0.445 139 N N 0.063 118.745 118.700 -0.031 0.000 2.084 139 N HA -0.124 4.617 4.740 0.002 0.000 0.190 139 N C 2.013 177.534 175.510 0.018 0.000 1.030 139 N CA 1.478 54.533 53.050 0.007 0.000 0.849 139 N CB -0.344 38.149 38.487 0.010 0.000 1.012 139 N HN 0.463 nan 8.380 nan 0.000 0.423 140 A N 1.400 124.204 122.820 -0.027 0.000 1.902 140 A HA -0.053 4.268 4.320 0.002 0.000 0.217 140 A C 2.365 179.965 177.584 0.028 0.000 1.181 140 A CA 0.823 52.884 52.037 0.040 0.000 0.623 140 A CB -0.704 18.367 19.000 0.119 0.000 0.818 140 A HN 0.221 nan 8.150 nan 0.000 0.443 141 L N -1.085 119.994 121.223 -0.241 0.000 2.141 141 L HA -0.155 4.186 4.340 0.002 0.000 0.209 141 L C 2.783 179.616 176.870 -0.063 0.000 1.094 141 L CA 1.001 55.580 54.840 -0.435 0.000 0.763 141 L CB -0.210 41.116 42.059 -1.221 0.000 0.908 141 L HN 0.456 nan 8.230 nan 0.000 0.437 142 A N -2.161 120.695 122.820 0.060 0.000 2.195 142 A HA -0.148 4.173 4.320 0.002 0.000 0.210 142 A C 2.058 179.810 177.584 0.280 0.000 1.165 142 A CA 0.236 52.358 52.037 0.143 0.000 0.806 142 A CB -0.721 18.277 19.000 -0.003 0.000 0.847 142 A HN 0.484 nan 8.150 nan 0.000 0.482 143 H N 0.796 119.960 119.070 0.157 0.000 2.357 143 H HA -0.137 4.420 4.556 0.002 0.000 0.296 143 H C 0.520 175.966 175.328 0.197 0.000 1.108 143 H CA 1.713 57.847 56.048 0.144 0.000 1.273 143 H CB 0.221 30.041 29.762 0.097 0.000 1.367 143 H HN 0.239 nan 8.280 nan 0.000 0.498 144 K N 0.380 120.824 120.400 0.073 0.000 2.410 144 K HA 0.029 4.350 4.320 0.002 0.000 0.200 144 K C -0.450 176.249 176.600 0.166 0.000 1.023 144 K CA -0.205 56.075 56.287 -0.010 0.000 1.149 144 K CB -0.327 32.179 32.500 0.010 0.000 0.859 144 K HN 0.321 nan 8.250 nan 0.000 0.514 145 Y N 1.707 122.054 120.300 0.079 0.000 2.411 145 Y HA -0.023 4.528 4.550 0.002 0.000 0.333 145 Y C 1.159 177.121 175.900 0.103 0.000 1.186 145 Y CA 0.186 58.339 58.100 0.087 0.000 1.381 145 Y CB 0.493 38.991 38.460 0.063 0.000 1.273 145 Y HN 0.301 nan 8.280 nan 0.000 0.546 146 H N 0.000 119.124 119.070 0.089 0.000 2.539 146 H HA 0.000 4.557 4.556 0.002 0.000 0.296 146 H CA 0.000 56.083 56.048 0.058 0.000 1.023 146 H CB 0.000 29.768 29.762 0.011 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496