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 1y46_1_B DATA FIRST_RESID 1 DATA SEQUENCE MHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPYTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP 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 0.000 176.318 176.300 0.031 0.000 1.140 1 M CA 0.000 55.306 55.300 0.010 0.000 0.988 1 M CB 0.000 32.582 32.600 -0.029 0.000 1.302 2 H N 2.585 121.632 119.070 -0.037 0.000 3.067 2 H HA 0.402 4.957 4.556 -0.002 0.000 0.265 2 H C -1.388 173.913 175.328 -0.045 0.000 1.234 2 H CA -0.083 55.942 56.048 -0.037 0.000 1.452 2 H CB 0.693 30.438 29.762 -0.028 0.000 1.527 2 H HN 0.411 nan 8.280 nan 0.000 0.486 3 L N 4.157 125.241 121.223 -0.232 0.000 2.325 3 L HA 0.172 4.511 4.340 -0.002 0.000 0.278 3 L C 0.642 177.334 176.870 -0.297 0.000 1.023 3 L CA -0.435 54.283 54.840 -0.203 0.000 0.811 3 L CB 1.870 43.830 42.059 -0.165 0.000 1.249 3 L HN 0.593 nan 8.230 nan 0.000 0.431 4 T N 0.352 114.784 114.554 -0.203 0.000 2.913 4 T HA 0.394 4.743 4.350 -0.002 0.000 0.287 4 T C -1.993 172.629 174.700 -0.130 0.000 1.008 4 T CA -1.709 60.287 62.100 -0.173 0.000 1.067 4 T CB 1.249 70.061 68.868 -0.093 0.000 0.996 4 T HN 0.428 nan 8.240 nan 0.000 0.513 5 P HA -0.090 nan 4.420 nan 0.000 0.217 5 P C 1.483 178.740 177.300 -0.072 0.000 1.148 5 P CA 0.835 63.883 63.100 -0.087 0.000 0.828 5 P CB 0.127 31.786 31.700 -0.068 0.000 0.783 6 E N -0.214 119.948 120.200 -0.063 0.000 2.106 6 E HA -0.152 4.196 4.350 -0.002 0.000 0.192 6 E C 1.920 178.484 176.600 -0.060 0.000 0.984 6 E CA 1.074 57.443 56.400 -0.050 0.000 0.806 6 E CB -0.420 29.257 29.700 -0.038 0.000 0.750 6 E HN 0.442 nan 8.360 nan 0.000 0.458 7 E N 0.511 120.665 120.200 -0.077 0.000 2.072 7 E HA -0.160 4.189 4.350 -0.002 0.000 0.191 7 E C 2.064 178.593 176.600 -0.119 0.000 0.985 7 E CA 0.995 57.339 56.400 -0.094 0.000 0.801 7 E CB -0.041 29.599 29.700 -0.099 0.000 0.750 7 E HN 0.056 nan 8.360 nan 0.000 0.452 8 K N 0.723 121.051 120.400 -0.121 0.000 2.147 8 K HA -0.117 4.202 4.320 -0.002 0.000 0.205 8 K C 2.267 178.806 176.600 -0.101 0.000 1.049 8 K CA 1.399 57.607 56.287 -0.132 0.000 0.936 8 K CB -0.064 32.360 32.500 -0.127 0.000 0.722 8 K HN -0.078 nan 8.250 nan 0.000 0.446 9 S N -0.362 115.294 115.700 -0.073 0.000 2.371 9 S HA -0.030 4.439 4.470 -0.002 0.000 0.224 9 S C 1.932 176.516 174.600 -0.027 0.000 1.029 9 S CA 0.982 59.156 58.200 -0.044 0.000 0.978 9 S CB -0.314 62.864 63.200 -0.035 0.000 0.833 9 S HN 0.498 nan 8.310 nan 0.000 0.466 10 A N 0.749 123.546 122.820 -0.038 0.000 1.902 10 A HA -0.013 4.306 4.320 -0.002 0.000 0.217 10 A C 2.309 179.902 177.584 0.014 0.000 1.181 10 A CA 1.758 53.788 52.037 -0.012 0.000 0.623 10 A CB -0.991 17.993 19.000 -0.027 0.000 0.818 10 A HN 0.430 nan 8.150 nan 0.000 0.443 11 V N -0.672 119.185 119.914 -0.094 0.000 2.307 11 V HA -0.202 3.917 4.120 -0.002 0.000 0.245 11 V C 2.762 178.888 176.094 0.054 0.000 1.045 11 V CA 2.474 64.654 62.300 -0.200 0.000 1.024 11 V CB -1.065 30.460 31.823 -0.497 0.000 0.651 11 V HN 0.589 nan 8.190 nan 0.000 0.449 12 T N 0.142 114.702 114.554 0.010 0.000 2.788 12 T HA -0.162 4.186 4.350 -0.002 0.000 0.268 12 T C 1.985 176.778 174.700 0.155 0.000 1.044 12 T CA 1.612 63.762 62.100 0.082 0.000 1.139 12 T CB -0.353 68.522 68.868 0.012 0.000 0.867 12 T HN 0.566 nan 8.240 nan 0.000 0.454 13 A N 1.196 124.079 122.820 0.104 0.000 1.855 13 A HA 0.005 4.324 4.320 -0.002 0.000 0.215 13 A C 2.225 179.868 177.584 0.097 0.000 1.191 13 A CA 1.322 53.410 52.037 0.085 0.000 0.613 13 A CB -0.959 18.068 19.000 0.045 0.000 0.829 13 A HN 0.415 nan 8.150 nan 0.000 0.442 14 L N -1.093 120.197 121.223 0.111 0.000 2.079 14 L HA -0.171 4.168 4.340 -0.002 0.000 0.210 14 L C 2.290 179.203 176.870 0.072 0.000 1.081 14 L CA 1.853 56.690 54.840 -0.005 0.000 0.752 14 L CB -0.485 41.603 42.059 0.050 0.000 0.896 14 L HN 0.690 nan 8.230 nan 0.000 0.433 15 W N 0.191 121.558 121.300 0.111 0.000 2.392 15 W HA -0.126 4.533 4.660 -0.003 0.000 0.279 15 W C 1.937 178.524 176.519 0.113 0.000 1.225 15 W CA 1.210 58.648 57.345 0.156 0.000 1.233 15 W CB -0.330 29.258 29.460 0.213 0.000 1.122 15 W HN 0.397 nan 8.180 nan 0.000 0.561 16 G N 0.628 109.531 108.800 0.172 0.000 2.470 16 G HA2 -0.271 3.688 3.960 -0.002 0.000 0.220 16 G HA3 -0.271 3.688 3.960 -0.002 0.000 0.220 16 G C 1.470 176.380 174.900 0.017 0.000 1.121 16 G CA 0.608 45.759 45.100 0.086 0.000 0.766 16 G HN 0.258 nan 8.290 nan 0.000 0.553 17 K N -0.162 120.248 120.400 0.017 0.000 2.404 17 K HA 0.217 4.536 4.320 -0.002 0.000 0.194 17 K C 0.154 176.818 176.600 0.108 0.000 1.023 17 K CA -0.289 56.054 56.287 0.092 0.000 1.094 17 K CB 0.893 33.509 32.500 0.192 0.000 0.841 17 K HN 0.135 nan 8.250 nan 0.000 0.523 18 V N 2.702 122.561 119.914 -0.093 0.000 2.649 18 V HA 0.019 4.138 4.120 -0.002 0.000 0.292 18 V C 0.168 176.121 176.094 -0.236 0.000 1.055 18 V CA -0.785 61.374 62.300 -0.234 0.000 1.023 18 V CB 1.073 32.423 31.823 -0.787 0.000 0.992 18 V HN 0.223 nan 8.190 nan 0.000 0.480 19 N N 3.719 122.311 118.700 -0.180 0.000 2.589 19 N HA 0.120 4.859 4.740 -0.002 0.000 0.232 19 N C 0.727 176.149 175.510 -0.146 0.000 1.015 19 N CA -0.088 52.888 53.050 -0.125 0.000 0.931 19 N CB 1.477 39.920 38.487 -0.072 0.000 1.150 19 N HN 0.515 nan 8.380 nan 0.000 0.512 20 V N 1.469 121.308 119.914 -0.126 0.000 2.332 20 V HA -0.181 3.937 4.120 -0.002 0.000 0.248 20 V C 1.330 177.405 176.094 -0.031 0.000 1.055 20 V CA 1.780 64.038 62.300 -0.070 0.000 1.038 20 V CB -0.504 31.358 31.823 0.064 0.000 0.651 20 V HN 0.365 nan 8.190 nan 0.000 0.450 21 D N 0.767 121.158 120.400 -0.015 0.000 2.106 21 D HA -0.235 4.404 4.640 -0.002 0.000 0.191 21 D C 2.209 178.495 176.300 -0.023 0.000 0.997 21 D CA 2.325 56.322 54.000 -0.006 0.000 0.834 21 D CB -0.303 40.496 40.800 -0.002 0.000 0.956 21 D HN 0.891 nan 8.370 nan 0.000 0.448 22 E N 0.271 120.448 120.200 -0.038 0.000 2.072 22 E HA -0.102 4.247 4.350 -0.002 0.000 0.190 22 E C 1.984 178.542 176.600 -0.070 0.000 0.982 22 E CA 0.725 57.104 56.400 -0.036 0.000 0.803 22 E CB -0.054 29.636 29.700 -0.017 0.000 0.755 22 E HN 0.047 nan 8.360 nan 0.000 0.453 23 V N 1.329 121.160 119.914 -0.137 0.000 2.427 23 V HA -0.147 3.972 4.120 -0.002 0.000 0.248 23 V C 2.456 178.469 176.094 -0.134 0.000 1.051 23 V CA 1.853 64.017 62.300 -0.227 0.000 1.048 23 V CB -0.778 30.842 31.823 -0.339 0.000 0.666 23 V HN 0.562 nan 8.190 nan 0.000 0.456 24 G N 0.178 108.931 108.800 -0.078 0.000 2.446 24 G HA2 -0.201 3.758 3.960 -0.002 0.000 0.217 24 G HA3 -0.201 3.758 3.960 -0.002 0.000 0.217 24 G C 1.652 176.526 174.900 -0.043 0.000 1.168 24 G CA 1.001 46.075 45.100 -0.043 0.000 0.771 24 G HN 0.574 nan 8.290 nan 0.000 0.551 25 G N 0.265 109.044 108.800 -0.035 0.000 2.446 25 G HA2 -0.177 3.782 3.960 -0.002 0.000 0.217 25 G HA3 -0.177 3.782 3.960 -0.002 0.000 0.217 25 G C 1.645 176.528 174.900 -0.030 0.000 1.168 25 G CA 1.101 46.185 45.100 -0.026 0.000 0.771 25 G HN 0.418 nan 8.290 nan 0.000 0.551 26 E N 0.502 120.680 120.200 -0.036 0.000 2.077 26 E HA -0.081 4.267 4.350 -0.002 0.000 0.193 26 E C 2.934 179.510 176.600 -0.041 0.000 0.989 26 E CA 1.006 57.390 56.400 -0.028 0.000 0.800 26 E CB -0.186 29.505 29.700 -0.015 0.000 0.746 26 E HN 0.382 nan 8.360 nan 0.000 0.452 27 A N 0.894 123.679 122.820 -0.059 0.000 1.897 27 A HA -0.117 4.201 4.320 -0.002 0.000 0.215 27 A C 2.154 179.719 177.584 -0.031 0.000 1.181 27 A CA 0.781 52.786 52.037 -0.054 0.000 0.620 27 A CB -0.451 18.500 19.000 -0.081 0.000 0.821 27 A HN 0.218 nan 8.150 nan 0.000 0.443 28 L N 0.094 121.297 121.223 -0.034 0.000 2.056 28 L HA 0.038 4.377 4.340 -0.002 0.000 0.207 28 L C 2.372 179.223 176.870 -0.032 0.000 1.078 28 L CA 2.106 56.928 54.840 -0.029 0.000 0.749 28 L CB -0.974 41.060 42.059 -0.040 0.000 0.901 28 L HN 0.307 nan 8.230 nan 0.000 0.433 29 G N -0.842 107.940 108.800 -0.030 0.000 2.453 29 G HA2 -0.263 3.695 3.960 -0.002 0.000 0.215 29 G HA3 -0.263 3.695 3.960 -0.002 0.000 0.215 29 G C 1.743 176.628 174.900 -0.024 0.000 1.201 29 G CA 0.743 45.827 45.100 -0.026 0.000 0.784 29 G HN 0.338 nan 8.290 nan 0.000 0.545 30 R N -0.397 120.087 120.500 -0.028 0.000 2.103 30 R HA -0.109 4.230 4.340 -0.002 0.000 0.242 30 R C 2.572 178.865 176.300 -0.010 0.000 1.142 30 R CA 1.470 57.549 56.100 -0.035 0.000 0.960 30 R CB -0.630 29.646 30.300 -0.040 0.000 0.858 30 R HN 0.391 nan 8.270 nan 0.000 0.439 31 L N 1.072 122.314 121.223 0.033 0.000 2.081 31 L HA -0.176 4.163 4.340 -0.002 0.000 0.212 31 L C 1.863 178.783 176.870 0.083 0.000 1.080 31 L CA 1.704 56.612 54.840 0.112 0.000 0.754 31 L CB -0.145 41.973 42.059 0.098 0.000 0.893 31 L HN 0.157 nan 8.230 nan 0.000 0.433 32 L N -2.112 119.126 121.223 0.026 0.000 2.341 32 L HA -0.057 4.282 4.340 -0.002 0.000 0.214 32 L C 2.169 179.029 176.870 -0.017 0.000 1.115 32 L CA 0.168 55.019 54.840 0.019 0.000 0.820 32 L CB -0.306 41.757 42.059 0.006 0.000 0.944 32 L HN 0.115 nan 8.230 nan 0.000 0.452 33 V N -1.037 118.852 119.914 -0.043 0.000 2.426 33 V HA -0.119 3.999 4.120 -0.002 0.000 0.242 33 V C 2.292 178.302 176.094 -0.140 0.000 1.036 33 V CA 0.927 63.184 62.300 -0.071 0.000 1.044 33 V CB 0.352 32.137 31.823 -0.064 0.000 0.688 33 V HN 0.124 nan 8.190 nan 0.000 0.462 34 V N -1.062 118.721 119.914 -0.217 0.000 2.626 34 V HA -0.143 3.976 4.120 -0.002 0.000 0.252 34 V C 0.688 176.331 176.094 -0.752 0.000 1.067 34 V CA 1.444 63.464 62.300 -0.466 0.000 1.081 34 V CB -0.681 30.794 31.823 -0.581 0.000 0.686 34 V HN 0.653 nan 8.190 nan 0.000 0.468 35 Y N -1.000 119.180 120.300 -0.200 0.000 2.584 35 Y HA 0.383 4.932 4.550 -0.003 0.000 0.358 35 Y C -1.903 173.686 175.900 -0.519 0.000 1.028 35 Y CA -2.618 55.191 58.100 -0.485 0.000 1.148 35 Y CB 0.505 38.623 38.460 -0.571 0.000 1.126 35 Y HN 0.153 nan 8.280 nan 0.000 0.658 36 P HA -0.212 nan 4.420 nan 0.000 0.223 36 P C 0.998 178.304 177.300 0.011 0.000 1.144 36 P CA 1.519 64.589 63.100 -0.050 0.000 0.783 36 P CB -0.179 31.529 31.700 0.014 0.000 0.771 37 Y N -0.695 119.666 120.300 0.102 0.000 2.421 37 Y HA -0.067 4.482 4.550 -0.002 0.000 0.292 37 Y C 2.047 177.993 175.900 0.076 0.000 1.136 37 Y CA 1.135 59.272 58.100 0.062 0.000 1.255 37 Y CB -2.504 35.984 38.460 0.047 0.000 0.991 37 Y HN -0.058 nan 8.280 nan 0.000 0.552 38 T N -1.969 112.598 114.554 0.022 0.000 3.139 38 T HA -0.151 4.198 4.350 -0.002 0.000 0.267 38 T C 1.207 176.084 174.700 0.296 0.000 1.164 38 T CA 0.978 63.204 62.100 0.209 0.000 1.075 38 T CB -0.454 68.525 68.868 0.185 0.000 0.904 38 T HN 0.582 nan 8.240 nan 0.000 0.540 39 Q N 0.936 120.847 119.800 0.184 0.000 2.488 39 Q HA 0.017 4.356 4.340 -0.002 0.000 0.211 39 Q C 2.415 178.462 176.000 0.078 0.000 0.967 39 Q CA 0.463 56.402 55.803 0.226 0.000 0.926 39 Q CB -0.228 28.593 28.738 0.139 0.000 0.992 39 Q HN 0.763 nan 8.270 nan 0.000 0.506 40 R N -0.254 120.177 120.500 -0.116 0.000 2.200 40 R HA -0.133 4.206 4.340 -0.002 0.000 0.234 40 R C 0.777 176.766 176.300 -0.518 0.000 1.127 40 R CA 1.308 57.195 56.100 -0.355 0.000 0.989 40 R CB -0.354 29.624 30.300 -0.537 0.000 0.869 40 R HN 0.173 nan 8.270 nan 0.000 0.459 41 F N -0.308 119.465 119.950 -0.295 0.000 2.776 41 F HA 0.254 4.781 4.527 0.000 0.000 0.300 41 F C 0.332 175.521 175.800 -1.018 0.000 1.116 41 F CA -0.098 57.499 58.000 -0.672 0.000 1.375 41 F CB 0.377 38.809 39.000 -0.947 0.000 1.109 41 F HN -0.120 nan 8.300 nan 0.000 0.585 42 F N -0.245 119.619 119.950 -0.144 0.000 2.841 42 F HA 0.202 4.727 4.527 -0.003 0.000 0.358 42 F C 1.544 177.214 175.800 -0.215 0.000 1.261 42 F CA -0.935 56.803 58.000 -0.437 0.000 1.233 42 F CB -0.616 37.966 39.000 -0.697 0.000 1.008 42 F HN 0.013 nan 8.300 nan 0.000 0.507 43 E N -0.363 119.828 120.200 -0.016 0.000 2.204 43 E HA -0.189 4.160 4.350 -0.002 0.000 0.195 43 E C 1.836 178.494 176.600 0.097 0.000 0.990 43 E CA 1.584 58.008 56.400 0.039 0.000 0.821 43 E CB -0.291 29.410 29.700 0.001 0.000 0.750 43 E HN 0.382 nan 8.360 nan 0.000 0.477 44 S N -0.129 115.637 115.700 0.111 0.000 2.555 44 S HA -0.024 4.444 4.470 -0.002 0.000 0.230 44 S C 1.232 176.055 174.600 0.371 0.000 0.978 44 S CA 0.010 58.326 58.200 0.194 0.000 0.934 44 S CB -0.325 62.983 63.200 0.180 0.000 0.766 44 S HN 0.172 nan 8.310 nan 0.000 0.533 45 F N 2.689 122.705 119.950 0.110 0.000 2.811 45 F HA 0.398 4.923 4.527 -0.002 0.000 0.301 45 F C 1.936 177.769 175.800 0.055 0.000 1.151 45 F CA -0.559 57.493 58.000 0.088 0.000 1.412 45 F CB -0.704 38.362 39.000 0.109 0.000 1.113 45 F HN 0.474 nan 8.300 nan 0.000 0.579 46 G N 0.206 109.137 108.800 0.219 0.000 2.498 46 G HA2 -0.283 3.676 3.960 -0.002 0.000 0.245 46 G HA3 -0.283 3.676 3.960 -0.002 0.000 0.245 46 G C -0.586 174.382 174.900 0.113 0.000 1.204 46 G CA -0.241 44.935 45.100 0.126 0.000 0.933 46 G HN 0.189 nan 8.290 nan 0.000 0.574 47 D N 1.095 121.541 120.400 0.077 0.000 2.358 47 D HA 0.460 5.098 4.640 -0.002 0.000 0.258 47 D C 1.013 177.353 176.300 0.067 0.000 1.223 47 D CA 0.185 54.221 54.000 0.060 0.000 0.886 47 D CB 0.172 40.996 40.800 0.039 0.000 1.120 47 D HN 0.472 nan 8.370 nan 0.000 0.482 48 L N 3.109 124.372 121.223 0.066 0.000 3.347 48 L HA 0.092 4.430 4.340 -0.002 0.000 0.306 48 L C 1.569 178.464 176.870 0.041 0.000 1.301 48 L CA -0.180 54.697 54.840 0.061 0.000 0.985 48 L CB 0.330 42.440 42.059 0.084 0.000 1.400 48 L HN 0.342 nan 8.230 nan 0.000 0.601 49 S N -1.740 113.980 115.700 0.032 0.000 2.446 49 S HA 0.036 4.504 4.470 -0.002 0.000 0.225 49 S C 0.982 175.591 174.600 0.013 0.000 1.016 49 S CA 0.640 58.854 58.200 0.023 0.000 0.943 49 S CB -0.109 63.103 63.200 0.021 0.000 0.786 49 S HN 0.446 nan 8.310 nan 0.000 0.508 50 T N -2.657 111.903 114.554 0.010 0.000 2.901 50 T HA 0.605 4.953 4.350 -0.002 0.000 0.293 50 T C -2.665 172.033 174.700 -0.003 0.000 1.084 50 T CA -1.848 60.253 62.100 0.001 0.000 1.008 50 T CB 1.407 70.275 68.868 -0.000 0.000 1.170 50 T HN -0.228 nan 8.240 nan 0.000 0.509 51 P HA -0.093 nan 4.420 nan 0.000 0.215 51 P C 0.981 178.273 177.300 -0.013 0.000 1.157 51 P CA 1.190 64.279 63.100 -0.018 0.000 0.874 51 P CB -0.023 31.661 31.700 -0.026 0.000 0.790 52 D N -0.844 119.549 120.400 -0.011 0.000 2.144 52 D HA -0.127 4.512 4.640 -0.002 0.000 0.199 52 D C 2.005 178.303 176.300 -0.004 0.000 0.984 52 D CA 1.580 55.574 54.000 -0.009 0.000 0.834 52 D CB -0.839 39.956 40.800 -0.008 0.000 0.955 52 D HN 0.071 nan 8.370 nan 0.000 0.465 53 A N 0.587 123.407 122.820 0.001 0.000 1.908 53 A HA -0.147 4.172 4.320 -0.002 0.000 0.218 53 A C 2.534 180.125 177.584 0.012 0.000 1.181 53 A CA 1.315 53.356 52.037 0.008 0.000 0.627 53 A CB -0.665 18.343 19.000 0.014 0.000 0.818 53 A HN 0.159 nan 8.150 nan 0.000 0.445 54 V N -0.302 119.618 119.914 0.010 0.000 2.283 54 V HA -0.221 3.898 4.120 -0.002 0.000 0.243 54 V C 2.616 178.710 176.094 0.001 0.000 1.039 54 V CA 1.865 64.172 62.300 0.012 0.000 1.016 54 V CB -0.609 31.216 31.823 0.005 0.000 0.650 54 V HN 0.481 nan 8.190 nan 0.000 0.449 55 M N 0.536 120.131 119.600 -0.008 0.000 2.229 55 M HA 0.002 4.481 4.480 -0.002 0.000 0.264 55 M C 2.036 178.328 176.300 -0.012 0.000 1.063 55 M CA 1.773 57.066 55.300 -0.012 0.000 1.114 55 M CB -1.499 31.092 32.600 -0.014 0.000 1.387 55 M HN 0.436 nan 8.290 nan 0.000 0.420 56 G N -0.363 108.431 108.800 -0.011 0.000 3.088 56 G HA2 -0.057 3.902 3.960 -0.002 0.000 0.217 56 G HA3 -0.057 3.902 3.960 -0.002 0.000 0.217 56 G C 0.598 175.487 174.900 -0.018 0.000 1.159 56 G CA -0.295 44.797 45.100 -0.014 0.000 0.760 56 G HN 0.377 nan 8.290 nan 0.000 0.550 57 N N 1.508 120.198 118.700 -0.016 0.000 2.414 57 N HA 0.060 4.799 4.740 -0.002 0.000 0.268 57 N C -1.411 174.063 175.510 -0.061 0.000 1.286 57 N CA -1.173 51.861 53.050 -0.027 0.000 0.896 57 N CB 1.903 40.387 38.487 -0.005 0.000 1.093 57 N HN -0.069 nan 8.380 nan 0.000 0.480 58 P HA -0.101 nan 4.420 nan 0.000 0.218 58 P C 0.802 178.013 177.300 -0.148 0.000 1.148 58 P CA 1.477 64.525 63.100 -0.086 0.000 0.822 58 P CB 0.353 32.009 31.700 -0.072 0.000 0.784 59 K N -0.659 119.588 120.400 -0.254 0.000 2.103 59 K HA -0.031 4.288 4.320 -0.002 0.000 0.204 59 K C 1.943 178.221 176.600 -0.537 0.000 1.052 59 K CA 0.983 56.954 56.287 -0.526 0.000 0.945 59 K CB -0.689 31.290 32.500 -0.867 0.000 0.722 59 K HN -0.012 nan 8.250 nan 0.000 0.443 60 V N 1.988 121.736 119.914 -0.277 0.000 2.407 60 V HA -0.243 3.876 4.120 -0.002 0.000 0.248 60 V C 1.987 178.070 176.094 -0.019 0.000 1.055 60 V CA 1.689 63.967 62.300 -0.037 0.000 1.049 60 V CB -0.356 31.479 31.823 0.019 0.000 0.662 60 V HN 0.281 nan 8.190 nan 0.000 0.455 61 K N 0.259 120.629 120.400 -0.050 0.000 2.057 61 K HA -0.046 4.272 4.320 -0.002 0.000 0.206 61 K C 2.279 178.876 176.600 -0.005 0.000 1.050 61 K CA 1.379 57.652 56.287 -0.024 0.000 0.935 61 K CB -0.348 32.133 32.500 -0.030 0.000 0.715 61 K HN 0.464 nan 8.250 nan 0.000 0.439 62 A N 0.689 123.499 122.820 -0.018 0.000 1.968 62 A HA -0.174 4.144 4.320 -0.002 0.000 0.217 62 A C 1.871 179.519 177.584 0.106 0.000 1.169 62 A CA 1.445 53.494 52.037 0.020 0.000 0.638 62 A CB -0.543 18.449 19.000 -0.014 0.000 0.812 62 A HN 0.285 nan 8.150 nan 0.000 0.446 63 H N -0.270 118.806 119.070 0.009 0.000 2.403 63 H HA 0.062 4.616 4.556 -0.002 0.000 0.298 63 H C 2.167 177.561 175.328 0.109 0.000 1.059 63 H CA 1.366 57.486 56.048 0.120 0.000 1.363 63 H CB -0.528 29.401 29.762 0.277 0.000 1.410 63 H HN 0.324 nan 8.280 nan 0.000 0.528 64 G N 0.390 109.203 108.800 0.023 0.000 2.432 64 G HA2 -0.298 3.661 3.960 -0.002 0.000 0.219 64 G HA3 -0.298 3.661 3.960 -0.002 0.000 0.219 64 G C 1.734 176.627 174.900 -0.013 0.000 1.135 64 G CA 0.833 45.910 45.100 -0.037 0.000 0.767 64 G HN 0.479 nan 8.290 nan 0.000 0.550 65 K N 0.659 121.070 120.400 0.018 0.000 2.057 65 K HA -0.065 4.254 4.320 -0.002 0.000 0.207 65 K C 2.344 178.980 176.600 0.060 0.000 1.049 65 K CA 1.567 57.876 56.287 0.037 0.000 0.931 65 K CB -0.232 32.291 32.500 0.038 0.000 0.714 65 K HN 0.266 nan 8.250 nan 0.000 0.440 66 K N 0.390 120.827 120.400 0.061 0.000 2.097 66 K HA -0.078 4.241 4.320 -0.002 0.000 0.205 66 K C 1.862 178.502 176.600 0.066 0.000 1.050 66 K CA 1.125 57.464 56.287 0.087 0.000 0.938 66 K CB 0.130 32.718 32.500 0.148 0.000 0.718 66 K HN 0.055 nan 8.250 nan 0.000 0.442 67 V N 1.601 121.500 119.914 -0.025 0.000 2.323 67 V HA -0.207 3.911 4.120 -0.002 0.000 0.244 67 V C 2.287 178.449 176.094 0.114 0.000 1.041 67 V CA 1.314 63.614 62.300 -0.000 0.000 1.025 67 V CB -0.219 31.536 31.823 -0.114 0.000 0.656 67 V HN 0.375 nan 8.190 nan 0.000 0.451 68 L N 0.112 121.400 121.223 0.108 0.000 2.201 68 L HA -0.052 4.287 4.340 -0.002 0.000 0.212 68 L C 2.457 179.513 176.870 0.309 0.000 1.105 68 L CA 1.423 56.389 54.840 0.210 0.000 0.775 68 L CB -0.921 41.234 42.059 0.159 0.000 0.913 68 L HN 0.497 nan 8.230 nan 0.000 0.440 69 G N -0.428 108.503 108.800 0.217 0.000 2.421 69 G HA2 -0.286 3.673 3.960 -0.002 0.000 0.216 69 G HA3 -0.286 3.673 3.960 -0.002 0.000 0.216 69 G C 1.707 176.739 174.900 0.219 0.000 1.171 69 G CA 0.769 45.993 45.100 0.207 0.000 0.775 69 G HN 0.482 nan 8.290 nan 0.000 0.543 70 A N 0.106 123.062 122.820 0.227 0.000 1.969 70 A HA 0.106 4.425 4.320 -0.002 0.000 0.218 70 A C 2.152 179.939 177.584 0.339 0.000 1.169 70 A CA 1.435 53.623 52.037 0.252 0.000 0.635 70 A CB -0.499 18.684 19.000 0.306 0.000 0.810 70 A HN 0.387 nan 8.150 nan 0.000 0.445 71 F N 1.382 121.458 119.950 0.210 0.000 2.102 71 F HA -0.178 4.348 4.527 -0.002 0.000 0.298 71 F C 2.560 178.402 175.800 0.070 0.000 1.105 71 F CA 2.030 60.134 58.000 0.172 0.000 1.239 71 F CB -0.177 38.886 39.000 0.104 0.000 0.991 71 F HN 0.213 nan 8.300 nan 0.000 0.474 72 S N -0.007 115.869 115.700 0.293 0.000 2.382 72 S HA -0.191 4.278 4.470 -0.002 0.000 0.228 72 S C 1.455 176.068 174.600 0.020 0.000 1.027 72 S CA 1.415 59.718 58.200 0.173 0.000 0.991 72 S CB -0.457 63.016 63.200 0.455 0.000 0.823 72 S HN 0.423 nan 8.310 nan 0.000 0.469 73 D N 1.258 121.692 120.400 0.056 0.000 2.219 73 D HA 0.021 4.660 4.640 -0.002 0.000 0.205 73 D C 2.084 178.346 176.300 -0.064 0.000 0.970 73 D CA 0.966 54.974 54.000 0.013 0.000 0.851 73 D CB -0.717 40.084 40.800 0.003 0.000 0.943 73 D HN 0.453 nan 8.370 nan 0.000 0.488 74 G N 0.583 109.281 108.800 -0.170 0.000 2.408 74 G HA2 -0.178 3.781 3.960 -0.002 0.000 0.217 74 G HA3 -0.178 3.781 3.960 -0.002 0.000 0.217 74 G C 1.562 176.319 174.900 -0.238 0.000 1.150 74 G CA 0.052 45.002 45.100 -0.251 0.000 0.776 74 G HN 0.277 nan 8.290 nan 0.000 0.542 75 L N 0.632 121.648 121.223 -0.347 0.000 2.549 75 L HA 0.009 4.347 4.340 -0.002 0.000 0.230 75 L C 2.716 179.443 176.870 -0.237 0.000 1.162 75 L CA 0.601 55.218 54.840 -0.371 0.000 0.834 75 L CB -0.114 41.611 42.059 -0.557 0.000 0.947 75 L HN 0.347 nan 8.230 nan 0.000 0.452 76 A N -2.091 120.620 122.820 -0.182 0.000 2.390 76 A HA 0.096 4.415 4.320 -0.002 0.000 0.232 76 A C 0.471 177.761 177.584 -0.490 0.000 1.233 76 A CA -0.036 51.847 52.037 -0.257 0.000 0.907 76 A CB -0.288 18.585 19.000 -0.211 0.000 0.967 76 A HN 0.456 nan 8.150 nan 0.000 0.512 77 H N -1.025 117.941 119.070 -0.174 0.000 2.767 77 H HA 0.322 4.877 4.556 -0.002 0.000 0.235 77 H C 0.804 176.034 175.328 -0.164 0.000 1.256 77 H CA -0.322 55.627 56.048 -0.165 0.000 0.957 77 H CB 0.094 29.739 29.762 -0.195 0.000 2.117 77 H HN 0.237 nan 8.280 nan 0.000 0.602 78 L N 0.056 121.214 121.223 -0.110 0.000 2.551 78 L HA -0.154 4.185 4.340 -0.002 0.000 0.230 78 L C 0.818 177.634 176.870 -0.091 0.000 1.163 78 L CA 1.175 55.943 54.840 -0.120 0.000 0.826 78 L CB 0.119 42.086 42.059 -0.154 0.000 0.943 78 L HN 0.401 nan 8.230 nan 0.000 0.452 79 D N -1.069 119.288 120.400 -0.071 0.000 2.369 79 D HA 0.028 4.667 4.640 -0.002 0.000 0.211 79 D C 0.335 176.609 176.300 -0.042 0.000 1.077 79 D CA 0.387 54.352 54.000 -0.058 0.000 0.842 79 D CB 0.270 41.035 40.800 -0.057 0.000 0.947 79 D HN 0.106 nan 8.370 nan 0.000 0.509 80 N N 0.482 119.161 118.700 -0.035 0.000 2.651 80 N HA 0.135 4.874 4.740 -0.002 0.000 0.277 80 N C 0.739 176.200 175.510 -0.081 0.000 1.787 80 N CA -0.021 52.998 53.050 -0.051 0.000 0.818 80 N CB 0.106 38.571 38.487 -0.038 0.000 1.316 80 N HN -0.107 nan 8.380 nan 0.000 0.503 81 L N 0.190 121.375 121.223 -0.064 0.000 2.056 81 L HA -0.038 4.300 4.340 -0.002 0.000 0.207 81 L C 2.079 178.943 176.870 -0.011 0.000 1.078 81 L CA 0.976 55.807 54.840 -0.016 0.000 0.749 81 L CB -0.092 41.988 42.059 0.035 0.000 0.901 81 L HN 0.303 nan 8.230 nan 0.000 0.433 82 K N 0.101 120.436 120.400 -0.108 0.000 2.009 82 K HA -0.156 4.163 4.320 -0.002 0.000 0.210 82 K C 2.110 178.581 176.600 -0.216 0.000 1.049 82 K CA 1.585 57.710 56.287 -0.270 0.000 0.929 82 K CB -0.582 31.672 32.500 -0.409 0.000 0.714 82 K HN 0.393 nan 8.250 nan 0.000 0.440 83 G N 0.622 109.328 108.800 -0.157 0.000 2.402 83 G HA2 -0.221 3.738 3.960 -0.002 0.000 0.216 83 G HA3 -0.221 3.738 3.960 -0.002 0.000 0.216 83 G C 1.461 176.273 174.900 -0.147 0.000 1.162 83 G CA 1.234 46.269 45.100 -0.110 0.000 0.777 83 G HN 0.234 nan 8.290 nan 0.000 0.539 84 T N 0.692 115.097 114.554 -0.248 0.000 2.803 84 T HA -0.079 4.270 4.350 -0.002 0.000 0.269 84 T C 1.387 175.804 174.700 -0.472 0.000 1.052 84 T CA 0.867 62.694 62.100 -0.455 0.000 1.136 84 T CB -0.231 68.249 68.868 -0.647 0.000 0.864 84 T HN 0.241 nan 8.240 nan 0.000 0.467 85 F N 0.164 120.051 119.950 -0.104 0.000 2.654 85 F HA 0.584 5.110 4.527 -0.002 0.000 0.303 85 F C 1.869 177.674 175.800 0.007 0.000 1.099 85 F CA -1.078 56.881 58.000 -0.069 0.000 1.270 85 F CB -0.439 38.495 39.000 -0.110 0.000 1.024 85 F HN 0.058 nan 8.300 nan 0.000 0.548 86 A N 0.282 123.207 122.820 0.175 0.000 1.883 86 A HA -0.234 4.084 4.320 -0.002 0.000 0.217 86 A C 2.348 180.025 177.584 0.155 0.000 1.186 86 A CA 2.695 54.870 52.037 0.229 0.000 0.624 86 A CB -1.223 17.898 19.000 0.203 0.000 0.822 86 A HN 0.383 nan 8.150 nan 0.000 0.444 87 T N -1.919 112.698 114.554 0.104 0.000 2.821 87 T HA -0.060 4.288 4.350 -0.002 0.000 0.267 87 T C 1.694 176.465 174.700 0.118 0.000 1.046 87 T CA 1.266 63.416 62.100 0.082 0.000 1.139 87 T CB -0.343 68.556 68.868 0.051 0.000 0.871 87 T HN 0.093 nan 8.240 nan 0.000 0.454 88 L N 1.636 122.961 121.223 0.169 0.000 2.046 88 L HA 0.042 4.381 4.340 -0.002 0.000 0.208 88 L C 2.907 179.928 176.870 0.252 0.000 1.077 88 L CA 1.326 56.311 54.840 0.242 0.000 0.747 88 L CB -1.456 40.773 42.059 0.282 0.000 0.896 88 L HN 0.384 nan 8.230 nan 0.000 0.432 89 S N -0.754 115.041 115.700 0.158 0.000 2.351 89 S HA -0.238 4.231 4.470 -0.002 0.000 0.220 89 S C 1.899 176.524 174.600 0.042 0.000 1.035 89 S CA 1.646 59.926 58.200 0.134 0.000 1.031 89 S CB -0.178 63.134 63.200 0.187 0.000 0.928 89 S HN 0.523 nan 8.310 nan 0.000 0.433 90 E N 0.153 120.367 120.200 0.022 0.000 2.086 90 E HA -0.218 4.131 4.350 -0.002 0.000 0.200 90 E C 2.113 178.678 176.600 -0.058 0.000 1.012 90 E CA 1.549 57.927 56.400 -0.037 0.000 0.812 90 E CB -0.350 29.355 29.700 0.007 0.000 0.743 90 E HN 0.443 nan 8.360 nan 0.000 0.453 91 L N 0.468 121.702 121.223 0.017 0.000 1.994 91 L HA -0.198 4.141 4.340 -0.002 0.000 0.208 91 L C 2.066 178.877 176.870 -0.097 0.000 1.071 91 L CA 1.987 56.808 54.840 -0.032 0.000 0.745 91 L CB -0.359 41.702 42.059 0.003 0.000 0.892 91 L HN 0.105 nan 8.230 nan 0.000 0.431 92 H N -2.265 116.771 119.070 -0.056 0.000 2.489 92 H HA -0.159 4.396 4.556 -0.002 0.000 0.293 92 H C 2.271 177.516 175.328 -0.138 0.000 1.066 92 H CA 1.499 57.550 56.048 0.006 0.000 1.305 92 H CB -0.434 29.501 29.762 0.288 0.000 1.386 92 H HN 0.546 nan 8.280 nan 0.000 0.551 93 C N 0.097 119.172 119.300 -0.374 0.000 2.602 93 C HA -0.041 4.417 4.460 -0.002 0.000 0.282 93 C C 2.044 176.835 174.990 -0.332 0.000 1.313 93 C CA 0.763 59.371 59.018 -0.684 0.000 1.699 93 C CB -0.275 26.721 27.740 -1.240 0.000 2.124 93 C HN 0.519 nan 8.230 nan 0.000 0.509 94 D N 0.224 120.456 120.400 -0.281 0.000 2.271 94 D HA 0.021 4.660 4.640 -0.002 0.000 0.206 94 D C 2.004 178.129 176.300 -0.292 0.000 0.967 94 D CA 0.959 54.863 54.000 -0.161 0.000 0.867 94 D CB -0.175 40.598 40.800 -0.045 0.000 0.960 94 D HN 0.375 nan 8.370 nan 0.000 0.509 95 K N -0.217 119.956 120.400 -0.378 0.000 2.262 95 K HA 0.297 4.615 4.320 -0.002 0.000 0.200 95 K C 1.958 178.209 176.600 -0.583 0.000 1.058 95 K CA 0.261 56.318 56.287 -0.384 0.000 0.974 95 K CB 0.123 32.505 32.500 -0.197 0.000 0.910 95 K HN 0.039 nan 8.250 nan 0.000 0.484 96 L N -0.119 120.804 121.223 -0.501 0.000 2.463 96 L HA 0.138 4.477 4.340 -0.002 0.000 0.219 96 L C -0.399 176.367 176.870 -0.173 0.000 1.088 96 L CA 0.031 54.677 54.840 -0.325 0.000 0.849 96 L CB -0.285 41.603 42.059 -0.286 0.000 1.012 96 L HN 0.380 nan 8.230 nan 0.000 0.468 97 H N -0.675 118.412 119.070 0.030 0.000 2.819 97 H HA -0.091 4.464 4.556 -0.002 0.000 0.315 97 H C -0.444 175.000 175.328 0.192 0.000 1.242 97 H CA 0.095 56.204 56.048 0.101 0.000 1.157 97 H CB -2.140 27.677 29.762 0.092 0.000 1.451 97 H HN 0.043 nan 8.280 nan 0.000 0.430 98 V N 1.396 121.422 119.914 0.186 0.000 2.383 98 V HA 0.058 4.177 4.120 -0.002 0.000 0.275 98 V C 0.988 177.095 176.094 0.022 0.000 1.036 98 V CA -0.633 61.651 62.300 -0.027 0.000 0.889 98 V CB 1.865 33.528 31.823 -0.267 0.000 0.985 98 V HN 0.297 nan 8.190 nan 0.000 0.459 99 D N 7.872 128.280 120.400 0.013 0.000 2.412 99 D HA 0.083 4.721 4.640 -0.002 0.000 0.257 99 D C -1.400 174.650 176.300 -0.416 0.000 1.217 99 D CA -1.687 52.250 54.000 -0.105 0.000 0.897 99 D CB 1.742 42.545 40.800 0.004 0.000 1.132 99 D HN 0.222 nan 8.370 nan 0.000 0.493 100 P HA -0.195 nan 4.420 nan 0.000 0.218 100 P C 1.018 178.037 177.300 -0.469 0.000 1.146 100 P CA 0.964 63.650 63.100 -0.691 0.000 0.820 100 P CB 0.271 31.699 31.700 -0.453 0.000 0.778 101 E N 0.345 120.371 120.200 -0.291 0.000 2.219 101 E HA -0.216 4.132 4.350 -0.002 0.000 0.198 101 E C 1.434 177.914 176.600 -0.200 0.000 0.998 101 E CA 1.601 57.898 56.400 -0.173 0.000 0.818 101 E CB -1.214 28.422 29.700 -0.107 0.000 0.741 101 E HN 0.326 nan 8.360 nan 0.000 0.477 102 N N -1.176 117.331 118.700 -0.322 0.000 2.309 102 N HA -0.095 4.644 4.740 -0.002 0.000 0.182 102 N C 0.966 176.348 175.510 -0.213 0.000 1.018 102 N CA 0.955 53.843 53.050 -0.270 0.000 0.876 102 N CB -0.147 38.169 38.487 -0.285 0.000 0.972 102 N HN 0.157 nan 8.380 nan 0.000 0.434 103 F N 1.017 120.915 119.950 -0.086 0.000 2.259 103 F HA 0.056 4.583 4.527 -0.001 0.000 0.298 103 F C 2.110 177.870 175.800 -0.068 0.000 1.088 103 F CA 0.619 58.565 58.000 -0.090 0.000 1.358 103 F CB -0.374 38.548 39.000 -0.129 0.000 1.040 103 F HN -0.037 nan 8.300 nan 0.000 0.505 104 R N 0.139 120.684 120.500 0.075 0.000 2.090 104 R HA -0.054 4.285 4.340 -0.002 0.000 0.228 104 R C 2.224 178.516 176.300 -0.013 0.000 1.110 104 R CA 1.008 57.128 56.100 0.033 0.000 0.973 104 R CB -0.721 29.580 30.300 0.002 0.000 0.869 104 R HN 0.316 nan 8.270 nan 0.000 0.440 105 L N 0.567 121.739 121.223 -0.085 0.000 2.017 105 L HA -0.206 4.133 4.340 -0.002 0.000 0.208 105 L C 2.455 179.286 176.870 -0.066 0.000 1.073 105 L CA 0.909 55.641 54.840 -0.181 0.000 0.745 105 L CB -0.424 41.412 42.059 -0.371 0.000 0.894 105 L HN 0.173 nan 8.230 nan 0.000 0.432 106 L N 0.187 121.404 121.223 -0.010 0.000 2.083 106 L HA -0.102 4.237 4.340 -0.002 0.000 0.209 106 L C 2.370 179.250 176.870 0.017 0.000 1.083 106 L CA 2.021 56.875 54.840 0.023 0.000 0.752 106 L CB -0.984 41.105 42.059 0.051 0.000 0.899 106 L HN 0.163 nan 8.230 nan 0.000 0.433 107 G N -0.760 108.065 108.800 0.041 0.000 2.446 107 G HA2 -0.335 3.624 3.960 -0.002 0.000 0.217 107 G HA3 -0.335 3.624 3.960 -0.002 0.000 0.217 107 G C 1.472 176.412 174.900 0.067 0.000 1.168 107 G CA 0.938 46.075 45.100 0.062 0.000 0.771 107 G HN 0.441 nan 8.290 nan 0.000 0.551 108 N N 0.180 118.918 118.700 0.063 0.000 2.188 108 N HA -0.071 4.668 4.740 -0.002 0.000 0.184 108 N C 2.360 177.918 175.510 0.080 0.000 1.018 108 N CA 0.970 54.070 53.050 0.083 0.000 0.858 108 N CB -0.428 38.107 38.487 0.080 0.000 0.989 108 N HN 0.198 nan 8.380 nan 0.000 0.426 109 V N 1.528 121.487 119.914 0.075 0.000 2.307 109 V HA -0.173 3.946 4.120 -0.002 0.000 0.245 109 V C 2.402 178.495 176.094 -0.002 0.000 1.045 109 V CA 0.949 63.283 62.300 0.057 0.000 1.024 109 V CB -0.566 31.302 31.823 0.076 0.000 0.651 109 V HN 0.188 nan 8.190 nan 0.000 0.449 110 L N 0.234 121.442 121.223 -0.025 0.000 2.051 110 L HA -0.194 4.144 4.340 -0.002 0.000 0.214 110 L C 2.338 179.161 176.870 -0.079 0.000 1.076 110 L CA 2.025 56.819 54.840 -0.077 0.000 0.758 110 L CB -0.642 41.346 42.059 -0.119 0.000 0.890 110 L HN 0.163 nan 8.230 nan 0.000 0.433 111 V N -1.462 118.450 119.914 -0.004 0.000 2.427 111 V HA -0.320 3.799 4.120 -0.002 0.000 0.248 111 V C 2.567 178.613 176.094 -0.080 0.000 1.051 111 V CA 1.739 64.052 62.300 0.021 0.000 1.048 111 V CB -0.745 31.195 31.823 0.194 0.000 0.666 111 V HN 0.645 nan 8.190 nan 0.000 0.456 112 C N -0.896 118.388 119.300 -0.026 0.000 2.440 112 C HA -0.061 4.398 4.460 -0.002 0.000 0.278 112 C C 2.733 177.676 174.990 -0.079 0.000 1.295 112 C CA 0.431 59.428 59.018 -0.035 0.000 1.738 112 C CB -0.774 26.961 27.740 -0.007 0.000 1.987 112 C HN 0.422 nan 8.230 nan 0.000 0.492 113 V N 1.274 121.131 119.914 -0.096 0.000 2.343 113 V HA -0.216 3.903 4.120 -0.002 0.000 0.247 113 V C 2.378 178.367 176.094 -0.175 0.000 1.051 113 V CA 1.839 64.082 62.300 -0.095 0.000 1.036 113 V CB -0.589 31.148 31.823 -0.144 0.000 0.654 113 V HN 0.560 nan 8.190 nan 0.000 0.451 114 L N -0.089 120.944 121.223 -0.318 0.000 2.083 114 L HA -0.147 4.192 4.340 -0.002 0.000 0.209 114 L C 2.717 179.282 176.870 -0.509 0.000 1.083 114 L CA 1.509 56.094 54.840 -0.425 0.000 0.752 114 L CB -0.829 40.807 42.059 -0.705 0.000 0.899 114 L HN 0.369 nan 8.230 nan 0.000 0.433 115 A N -0.934 121.498 122.820 -0.647 0.000 1.898 115 A HA -0.272 4.047 4.320 -0.002 0.000 0.216 115 A C 2.250 179.830 177.584 -0.007 0.000 1.181 115 A CA 1.570 53.414 52.037 -0.321 0.000 0.620 115 A CB -0.996 17.952 19.000 -0.086 0.000 0.819 115 A HN 0.510 nan 8.150 nan 0.000 0.442 116 H N -1.830 117.189 119.070 -0.084 0.000 2.422 116 H HA -0.168 4.387 4.556 -0.002 0.000 0.298 116 H C 1.977 177.276 175.328 -0.049 0.000 1.098 116 H CA 1.734 57.763 56.048 -0.032 0.000 1.315 116 H CB -0.065 29.700 29.762 0.004 0.000 1.382 116 H HN 0.710 nan 8.280 nan 0.000 0.523 117 H N -1.284 117.602 119.070 -0.306 0.000 2.355 117 H HA -0.062 4.493 4.556 -0.002 0.000 0.303 117 H C 1.255 176.242 175.328 -0.569 0.000 1.061 117 H CA 0.968 56.676 56.048 -0.567 0.000 1.368 117 H CB 0.177 29.498 29.762 -0.735 0.000 1.412 117 H HN 0.319 nan 8.280 nan 0.000 0.523 118 F N 0.379 120.317 119.950 -0.020 0.000 2.727 118 F HA 0.169 4.695 4.527 -0.002 0.000 0.302 118 F C 1.899 177.716 175.800 0.028 0.000 1.097 118 F CA 0.479 58.481 58.000 0.002 0.000 1.330 118 F CB 0.093 39.116 39.000 0.040 0.000 1.084 118 F HN 0.240 nan 8.300 nan 0.000 0.578 119 G N 2.028 110.915 108.800 0.144 0.000 2.690 119 G HA2 -0.482 3.476 3.960 -0.002 0.000 0.334 119 G HA3 -0.482 3.476 3.960 -0.002 0.000 0.334 119 G C 1.680 176.688 174.900 0.179 0.000 1.250 119 G CA 1.050 46.224 45.100 0.124 0.000 0.994 119 G HN 0.285 nan 8.290 nan 0.000 0.549 120 K N 1.234 121.714 120.400 0.135 0.000 2.074 120 K HA -0.152 4.167 4.320 -0.002 0.000 0.209 120 K C 2.115 178.802 176.600 0.145 0.000 1.048 120 K CA 2.323 58.683 56.287 0.122 0.000 0.926 120 K CB -0.649 31.902 32.500 0.085 0.000 0.713 120 K HN 0.719 nan 8.250 nan 0.000 0.444 121 E N -0.161 120.144 120.200 0.176 0.000 2.333 121 E HA -0.092 4.257 4.350 -0.002 0.000 0.198 121 E C -0.331 176.389 176.600 0.200 0.000 1.007 121 E CA 0.010 56.504 56.400 0.156 0.000 0.845 121 E CB -0.056 29.736 29.700 0.153 0.000 0.766 121 E HN 0.221 nan 8.360 nan 0.000 0.507 122 F N 2.221 122.222 119.950 0.085 0.000 2.626 122 F HA 0.079 4.605 4.527 -0.002 0.000 0.353 122 F C 0.285 176.128 175.800 0.071 0.000 1.230 122 F CA -0.376 57.668 58.000 0.074 0.000 1.298 122 F CB -0.380 38.680 39.000 0.100 0.000 1.670 122 F HN -0.196 nan 8.300 nan 0.000 0.633 123 T N 1.647 116.182 114.554 -0.031 0.000 2.813 123 T HA 0.221 4.570 4.350 -0.002 0.000 0.297 123 T C -1.623 172.997 174.700 -0.133 0.000 1.036 123 T CA -1.512 60.564 62.100 -0.039 0.000 1.044 123 T CB 1.171 70.025 68.868 -0.023 0.000 0.993 123 T HN 0.143 nan 8.240 nan 0.000 0.535 124 P HA -0.019 nan 4.420 nan 0.000 0.215 124 P C -1.453 175.786 177.300 -0.101 0.000 1.157 124 P CA 1.303 64.361 63.100 -0.070 0.000 0.874 124 P CB -1.335 30.354 31.700 -0.019 0.000 0.790 125 P HA -0.127 nan 4.420 nan 0.000 0.216 125 P C 1.714 178.950 177.300 -0.107 0.000 1.153 125 P CA 1.122 64.179 63.100 -0.071 0.000 0.858 125 P CB -0.455 31.216 31.700 -0.048 0.000 0.789 126 V N -0.347 119.469 119.914 -0.164 0.000 2.548 126 V HA -0.230 3.888 4.120 -0.002 0.000 0.249 126 V C 2.656 178.549 176.094 -0.335 0.000 1.055 126 V CA 1.705 63.890 62.300 -0.192 0.000 1.065 126 V CB -1.097 30.621 31.823 -0.175 0.000 0.681 126 V HN 0.208 nan 8.190 nan 0.000 0.462 127 Q N 0.147 119.583 119.800 -0.607 0.000 2.084 127 Q HA -0.207 4.132 4.340 -0.002 0.000 0.202 127 Q C 2.235 178.192 176.000 -0.071 0.000 0.978 127 Q CA 1.929 57.429 55.803 -0.504 0.000 0.844 127 Q CB -0.230 28.299 28.738 -0.348 0.000 0.898 127 Q HN 0.616 nan 8.270 nan 0.000 0.426 128 A N 0.811 123.591 122.820 -0.066 0.000 1.933 128 A HA -0.116 4.203 4.320 -0.002 0.000 0.218 128 A C 2.264 179.849 177.584 0.001 0.000 1.175 128 A CA 1.690 53.722 52.037 -0.008 0.000 0.628 128 A CB -0.850 18.140 19.000 -0.017 0.000 0.814 128 A HN 0.567 nan 8.150 nan 0.000 0.444 129 A N -1.607 121.195 122.820 -0.029 0.000 1.898 129 A HA -0.047 4.272 4.320 -0.002 0.000 0.216 129 A C 2.066 179.603 177.584 -0.080 0.000 1.181 129 A CA 1.444 53.436 52.037 -0.075 0.000 0.620 129 A CB -0.776 18.147 19.000 -0.128 0.000 0.819 129 A HN 0.553 nan 8.150 nan 0.000 0.442 130 Y N 0.472 120.792 120.300 0.035 0.000 2.274 130 Y HA -0.204 4.345 4.550 -0.002 0.000 0.290 130 Y C 2.829 178.807 175.900 0.129 0.000 1.145 130 Y CA 1.697 59.877 58.100 0.134 0.000 1.203 130 Y CB -0.035 38.601 38.460 0.294 0.000 0.984 130 Y HN 0.344 nan 8.280 nan 0.000 0.533 131 Q N 0.358 120.285 119.800 0.212 0.000 2.046 131 Q HA -0.191 4.147 4.340 -0.002 0.000 0.200 131 Q C 2.081 178.141 176.000 0.100 0.000 0.975 131 Q CA 1.383 57.280 55.803 0.156 0.000 0.836 131 Q CB -0.348 28.459 28.738 0.115 0.000 0.896 131 Q HN 0.469 nan 8.270 nan 0.000 0.428 132 K N 0.072 120.504 120.400 0.054 0.000 2.103 132 K HA -0.101 4.218 4.320 -0.002 0.000 0.207 132 K C 2.189 178.791 176.600 0.004 0.000 1.048 132 K CA 1.110 57.409 56.287 0.020 0.000 0.930 132 K CB -0.070 32.426 32.500 -0.006 0.000 0.716 132 K HN -0.035 nan 8.250 nan 0.000 0.444 133 V N 0.969 120.876 119.914 -0.012 0.000 2.379 133 V HA -0.209 3.910 4.120 -0.002 0.000 0.245 133 V C 2.257 178.386 176.094 0.057 0.000 1.044 133 V CA 1.772 64.047 62.300 -0.041 0.000 1.036 133 V CB -0.172 31.562 31.823 -0.149 0.000 0.664 133 V HN 0.264 nan 8.190 nan 0.000 0.453 134 V N -0.755 119.265 119.914 0.177 0.000 2.427 134 V HA -0.130 3.989 4.120 -0.002 0.000 0.248 134 V C 2.457 178.616 176.094 0.108 0.000 1.051 134 V CA 1.912 64.344 62.300 0.219 0.000 1.048 134 V CB -1.380 30.586 31.823 0.237 0.000 0.666 134 V HN 0.371 nan 8.190 nan 0.000 0.456 135 A N 1.433 124.298 122.820 0.075 0.000 1.902 135 A HA 0.046 4.365 4.320 -0.002 0.000 0.217 135 A C 2.418 180.009 177.584 0.011 0.000 1.181 135 A CA 1.994 54.057 52.037 0.043 0.000 0.623 135 A CB -1.558 17.465 19.000 0.039 0.000 0.818 135 A HN 0.737 nan 8.150 nan 0.000 0.443 136 G N -0.840 107.958 108.800 -0.004 0.000 2.432 136 G HA2 -0.076 3.883 3.960 -0.002 0.000 0.219 136 G HA3 -0.076 3.883 3.960 -0.002 0.000 0.219 136 G C 1.476 176.339 174.900 -0.061 0.000 1.135 136 G CA 1.212 46.294 45.100 -0.030 0.000 0.767 136 G HN 0.317 nan 8.290 nan 0.000 0.550 137 V N 1.191 121.055 119.914 -0.084 0.000 2.346 137 V HA -0.018 4.100 4.120 -0.002 0.000 0.244 137 V C 3.284 179.215 176.094 -0.272 0.000 1.037 137 V CA 1.806 63.986 62.300 -0.199 0.000 1.029 137 V CB -0.562 31.146 31.823 -0.191 0.000 0.663 137 V HN 0.451 nan 8.190 nan 0.000 0.454 138 A N 0.465 123.205 122.820 -0.133 0.000 1.908 138 A HA -0.250 4.068 4.320 -0.002 0.000 0.218 138 A C 2.039 179.578 177.584 -0.074 0.000 1.181 138 A CA 2.164 54.145 52.037 -0.093 0.000 0.627 138 A CB -0.663 18.372 19.000 0.059 0.000 0.818 138 A HN 0.596 nan 8.150 nan 0.000 0.445 139 N N 0.313 118.988 118.700 -0.042 0.000 2.188 139 N HA -0.072 4.667 4.740 -0.002 0.000 0.184 139 N C 1.882 177.389 175.510 -0.006 0.000 1.018 139 N CA 1.481 54.528 53.050 -0.005 0.000 0.858 139 N CB -0.590 37.900 38.487 0.005 0.000 0.989 139 N HN 0.468 nan 8.380 nan 0.000 0.426 140 A N 0.978 123.758 122.820 -0.066 0.000 1.933 140 A HA -0.040 4.279 4.320 -0.002 0.000 0.218 140 A C 2.292 179.859 177.584 -0.028 0.000 1.175 140 A CA 0.901 52.911 52.037 -0.044 0.000 0.628 140 A CB -0.654 18.345 19.000 -0.003 0.000 0.814 140 A HN 0.222 nan 8.150 nan 0.000 0.444 141 L N -1.240 119.823 121.223 -0.266 0.000 2.376 141 L HA -0.041 4.298 4.340 -0.002 0.000 0.219 141 L C 2.560 179.435 176.870 0.010 0.000 1.133 141 L CA 0.742 55.345 54.840 -0.396 0.000 0.816 141 L CB -0.115 41.212 42.059 -1.221 0.000 0.933 141 L HN 0.418 nan 8.230 nan 0.000 0.449 142 A N -1.270 121.612 122.820 0.104 0.000 2.308 142 A HA -0.069 4.250 4.320 -0.002 0.000 0.217 142 A C 1.869 179.629 177.584 0.293 0.000 1.216 142 A CA 0.378 52.528 52.037 0.188 0.000 0.864 142 A CB -0.696 18.305 19.000 0.001 0.000 0.902 142 A HN 0.612 nan 8.150 nan 0.000 0.499 143 H N -0.412 118.747 119.070 0.149 0.000 2.389 143 H HA 0.058 4.613 4.556 -0.002 0.000 0.299 143 H C 1.125 176.552 175.328 0.165 0.000 1.081 143 H CA 1.783 57.905 56.048 0.123 0.000 1.345 143 H CB 0.120 29.927 29.762 0.074 0.000 1.393 143 H HN 0.107 nan 8.280 nan 0.000 0.520 144 K N 0.670 120.928 120.400 -0.238 0.000 2.458 144 K HA 0.027 4.346 4.320 -0.002 0.000 0.194 144 K C -0.701 175.910 176.600 0.020 0.000 1.024 144 K CA -0.152 55.985 56.287 -0.250 0.000 1.108 144 K CB -0.214 32.146 32.500 -0.234 0.000 0.846 144 K HN 0.350 nan 8.250 nan 0.000 0.518 145 Y N 1.523 121.812 120.300 -0.019 0.000 2.411 145 Y HA 0.022 4.571 4.550 -0.002 0.000 0.333 145 Y C 1.140 177.041 175.900 0.001 0.000 1.186 145 Y CA 0.177 58.257 58.100 -0.034 0.000 1.381 145 Y CB 0.484 38.942 38.460 -0.003 0.000 1.273 145 Y HN 0.288 nan 8.280 nan 0.000 0.546 146 H N 0.000 119.141 119.070 0.118 0.000 2.539 146 H HA 0.000 4.555 4.556 -0.002 0.000 0.296 146 H CA 0.000 56.090 56.048 0.070 0.000 1.023 146 H CB 0.000 29.772 29.762 0.016 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496