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 1y0t_1_B DATA FIRST_RESID 1 DATA SEQUENCE MHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR 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 0.000 176.323 176.300 0.039 0.000 1.140 1 M CA 0.000 55.303 55.300 0.006 0.000 0.988 1 M CB 0.000 32.583 32.600 -0.029 0.000 1.302 2 H N 2.814 121.861 119.070 -0.038 0.000 2.432 2 H HA 0.459 5.013 4.556 -0.003 0.000 0.226 2 H C -1.345 173.956 175.328 -0.044 0.000 1.634 2 H CA -0.420 55.606 56.048 -0.036 0.000 1.253 2 H CB 0.543 30.289 29.762 -0.026 0.000 1.584 2 H HN 0.464 nan 8.280 nan 0.000 0.545 3 L N 3.764 124.832 121.223 -0.258 0.000 2.260 3 L HA 0.084 4.423 4.340 -0.003 0.000 0.289 3 L C 0.994 177.661 176.870 -0.340 0.000 1.057 3 L CA -0.182 54.497 54.840 -0.268 0.000 0.811 3 L CB 1.371 43.320 42.059 -0.182 0.000 1.184 3 L HN 0.505 nan 8.230 nan 0.000 0.429 4 T N 1.514 115.852 114.554 -0.361 0.000 2.860 4 T HA 0.222 4.570 4.350 -0.003 0.000 0.299 4 T C -1.705 172.894 174.700 -0.168 0.000 1.045 4 T CA -1.358 60.580 62.100 -0.270 0.000 1.071 4 T CB 0.909 69.655 68.868 -0.204 0.000 0.985 4 T HN 0.376 nan 8.240 nan 0.000 0.537 5 P HA -0.193 nan 4.420 nan 0.000 0.216 5 P C 1.658 178.906 177.300 -0.087 0.000 1.157 5 P CA 1.356 64.400 63.100 -0.094 0.000 0.880 5 P CB 0.001 31.660 31.700 -0.069 0.000 0.791 6 E N 0.170 120.323 120.200 -0.079 0.000 2.204 6 E HA -0.190 4.159 4.350 -0.003 0.000 0.194 6 E C 1.693 178.245 176.600 -0.079 0.000 0.989 6 E CA 1.178 57.538 56.400 -0.066 0.000 0.824 6 E CB -0.911 28.758 29.700 -0.052 0.000 0.756 6 E HN 0.421 nan 8.360 nan 0.000 0.477 7 E N 1.042 121.180 120.200 -0.105 0.000 2.112 7 E HA -0.096 4.252 4.350 -0.003 0.000 0.190 7 E C 2.056 178.571 176.600 -0.143 0.000 0.979 7 E CA 0.848 57.176 56.400 -0.121 0.000 0.814 7 E CB 0.023 29.639 29.700 -0.139 0.000 0.762 7 E HN 0.158 nan 8.360 nan 0.000 0.460 8 K N 0.920 121.236 120.400 -0.140 0.000 2.155 8 K HA -0.111 4.207 4.320 -0.003 0.000 0.203 8 K C 2.247 178.779 176.600 -0.113 0.000 1.052 8 K CA 1.439 57.639 56.287 -0.145 0.000 0.948 8 K CB -0.033 32.387 32.500 -0.134 0.000 0.728 8 K HN 0.032 nan 8.250 nan 0.000 0.448 9 S N -0.081 115.569 115.700 -0.084 0.000 2.387 9 S HA -0.039 4.429 4.470 -0.003 0.000 0.226 9 S C 2.127 176.705 174.600 -0.037 0.000 1.026 9 S CA 0.818 58.986 58.200 -0.053 0.000 0.972 9 S CB -0.238 62.937 63.200 -0.041 0.000 0.814 9 S HN 0.380 nan 8.310 nan 0.000 0.477 10 A N 1.132 123.922 122.820 -0.051 0.000 1.930 10 A HA 0.121 4.439 4.320 -0.003 0.000 0.217 10 A C 2.398 179.977 177.584 -0.007 0.000 1.175 10 A CA 1.522 53.543 52.037 -0.027 0.000 0.627 10 A CB -1.039 17.935 19.000 -0.044 0.000 0.815 10 A HN 0.468 nan 8.150 nan 0.000 0.443 11 V N -0.735 119.108 119.914 -0.119 0.000 2.307 11 V HA -0.205 3.913 4.120 -0.003 0.000 0.245 11 V C 2.760 178.873 176.094 0.031 0.000 1.045 11 V CA 2.491 64.634 62.300 -0.261 0.000 1.024 11 V CB -1.010 30.510 31.823 -0.505 0.000 0.651 11 V HN 0.581 nan 8.190 nan 0.000 0.449 12 T N -0.034 114.521 114.554 0.003 0.000 2.746 12 T HA -0.147 4.202 4.350 -0.003 0.000 0.267 12 T C 2.008 176.783 174.700 0.126 0.000 1.039 12 T CA 1.639 63.781 62.100 0.070 0.000 1.142 12 T CB -0.339 68.525 68.868 -0.008 0.000 0.866 12 T HN 0.561 nan 8.240 nan 0.000 0.444 13 A N 0.824 123.693 122.820 0.081 0.000 1.877 13 A HA -0.014 4.305 4.320 -0.003 0.000 0.216 13 A C 2.231 179.866 177.584 0.084 0.000 1.186 13 A CA 1.365 53.445 52.037 0.070 0.000 0.620 13 A CB -0.857 18.166 19.000 0.038 0.000 0.822 13 A HN 0.439 nan 8.150 nan 0.000 0.443 14 L N -1.511 119.775 121.223 0.104 0.000 2.056 14 L HA -0.098 4.240 4.340 -0.003 0.000 0.207 14 L C 2.305 179.227 176.870 0.086 0.000 1.078 14 L CA 1.443 56.274 54.840 -0.015 0.000 0.749 14 L CB -0.376 41.675 42.059 -0.014 0.000 0.901 14 L HN 0.690 nan 8.230 nan 0.000 0.433 15 W N 0.234 121.602 121.300 0.114 0.000 2.424 15 W HA -0.142 4.516 4.660 -0.003 0.000 0.264 15 W C 1.858 178.446 176.519 0.115 0.000 1.229 15 W CA 1.095 58.536 57.345 0.160 0.000 1.208 15 W CB -0.233 29.351 29.460 0.207 0.000 1.127 15 W HN 0.385 nan 8.180 nan 0.000 0.588 16 G N 0.671 109.573 108.800 0.169 0.000 2.432 16 G HA2 -0.277 3.682 3.960 -0.003 0.000 0.219 16 G HA3 -0.277 3.682 3.960 -0.003 0.000 0.219 16 G C 1.469 176.394 174.900 0.042 0.000 1.135 16 G CA 0.713 45.870 45.100 0.094 0.000 0.767 16 G HN 0.268 nan 8.290 nan 0.000 0.550 17 K N -0.119 120.319 120.400 0.062 0.000 2.426 17 K HA 0.224 4.543 4.320 -0.003 0.000 0.193 17 K C 0.272 176.960 176.600 0.146 0.000 1.028 17 K CA -0.293 56.086 56.287 0.154 0.000 1.047 17 K CB 0.708 33.419 32.500 0.351 0.000 0.821 17 K HN 0.132 nan 8.250 nan 0.000 0.513 18 V N 2.851 122.739 119.914 -0.043 0.000 2.686 18 V HA -0.006 4.112 4.120 -0.003 0.000 0.295 18 V C 0.187 176.144 176.094 -0.229 0.000 1.055 18 V CA -0.638 61.529 62.300 -0.223 0.000 1.050 18 V CB 0.956 32.308 31.823 -0.786 0.000 0.984 18 V HN 0.239 nan 8.190 nan 0.000 0.482 19 N N 3.877 122.474 118.700 -0.172 0.000 2.678 19 N HA 0.092 4.830 4.740 -0.003 0.000 0.231 19 N C 0.732 176.164 175.510 -0.131 0.000 1.038 19 N CA 0.012 52.993 53.050 -0.115 0.000 0.932 19 N CB 1.281 39.728 38.487 -0.067 0.000 1.176 19 N HN 0.525 nan 8.380 nan 0.000 0.511 20 V N 2.149 121.989 119.914 -0.124 0.000 2.453 20 V HA -0.212 3.906 4.120 -0.003 0.000 0.252 20 V C 1.299 177.379 176.094 -0.023 0.000 1.068 20 V CA 1.947 64.210 62.300 -0.062 0.000 1.070 20 V CB -0.270 31.589 31.823 0.060 0.000 0.664 20 V HN 0.451 nan 8.190 nan 0.000 0.461 21 D N 0.239 120.629 120.400 -0.017 0.000 2.103 21 D HA -0.250 4.388 4.640 -0.003 0.000 0.190 21 D C 2.063 178.352 176.300 -0.019 0.000 0.997 21 D CA 2.286 56.281 54.000 -0.008 0.000 0.833 21 D CB -0.246 40.549 40.800 -0.008 0.000 0.961 21 D HN 0.826 nan 8.370 nan 0.000 0.447 22 E N 0.556 120.740 120.200 -0.028 0.000 2.017 22 E HA -0.143 4.206 4.350 -0.003 0.000 0.193 22 E C 2.233 178.811 176.600 -0.037 0.000 0.997 22 E CA 0.961 57.350 56.400 -0.018 0.000 0.804 22 E CB 0.022 29.720 29.700 -0.005 0.000 0.757 22 E HN -0.037 nan 8.360 nan 0.000 0.448 23 V N 0.865 120.718 119.914 -0.102 0.000 2.407 23 V HA -0.203 3.915 4.120 -0.003 0.000 0.248 23 V C 2.364 178.391 176.094 -0.112 0.000 1.055 23 V CA 1.898 64.085 62.300 -0.188 0.000 1.049 23 V CB -0.904 30.741 31.823 -0.297 0.000 0.662 23 V HN 0.561 nan 8.190 nan 0.000 0.455 24 G N -0.009 108.754 108.800 -0.062 0.000 2.421 24 G HA2 -0.171 3.787 3.960 -0.003 0.000 0.216 24 G HA3 -0.171 3.787 3.960 -0.003 0.000 0.216 24 G C 1.622 176.505 174.900 -0.028 0.000 1.171 24 G CA 0.954 46.035 45.100 -0.031 0.000 0.775 24 G HN 0.580 nan 8.290 nan 0.000 0.543 25 G N 0.095 108.882 108.800 -0.023 0.000 2.402 25 G HA2 -0.102 3.857 3.960 -0.003 0.000 0.216 25 G HA3 -0.102 3.857 3.960 -0.003 0.000 0.216 25 G C 1.632 176.520 174.900 -0.019 0.000 1.162 25 G CA 0.971 46.062 45.100 -0.015 0.000 0.777 25 G HN 0.413 nan 8.290 nan 0.000 0.539 26 E N 0.540 120.727 120.200 -0.023 0.000 2.047 26 E HA -0.078 4.271 4.350 -0.003 0.000 0.191 26 E C 2.978 179.554 176.600 -0.040 0.000 0.987 26 E CA 0.954 57.343 56.400 -0.019 0.000 0.799 26 E CB -0.188 29.517 29.700 0.009 0.000 0.752 26 E HN 0.347 nan 8.360 nan 0.000 0.449 27 A N 1.143 123.928 122.820 -0.058 0.000 1.877 27 A HA -0.167 4.151 4.320 -0.003 0.000 0.216 27 A C 2.197 179.764 177.584 -0.027 0.000 1.186 27 A CA 1.103 53.106 52.037 -0.056 0.000 0.620 27 A CB -0.628 18.323 19.000 -0.082 0.000 0.822 27 A HN 0.223 nan 8.150 nan 0.000 0.443 28 L N -0.054 121.157 121.223 -0.020 0.000 2.027 28 L HA 0.009 4.348 4.340 -0.003 0.000 0.206 28 L C 2.498 179.351 176.870 -0.029 0.000 1.074 28 L CA 2.218 57.052 54.840 -0.009 0.000 0.745 28 L CB -1.006 41.056 42.059 0.005 0.000 0.898 28 L HN 0.334 nan 8.230 nan 0.000 0.433 29 G N -0.850 107.932 108.800 -0.030 0.000 2.459 29 G HA2 -0.301 3.657 3.960 -0.003 0.000 0.217 29 G HA3 -0.301 3.657 3.960 -0.003 0.000 0.217 29 G C 1.752 176.625 174.900 -0.045 0.000 1.183 29 G CA 0.893 45.973 45.100 -0.034 0.000 0.776 29 G HN 0.363 nan 8.290 nan 0.000 0.552 30 R N -0.494 119.976 120.500 -0.050 0.000 2.127 30 R HA -0.035 4.303 4.340 -0.003 0.000 0.238 30 R C 2.531 178.787 176.300 -0.073 0.000 1.134 30 R CA 1.160 57.217 56.100 -0.072 0.000 0.975 30 R CB -0.453 29.802 30.300 -0.075 0.000 0.865 30 R HN 0.403 nan 8.270 nan 0.000 0.447 31 L N 0.993 122.206 121.223 -0.017 0.000 2.017 31 L HA -0.149 4.190 4.340 -0.003 0.000 0.208 31 L C 1.903 178.767 176.870 -0.010 0.000 1.073 31 L CA 1.667 56.536 54.840 0.048 0.000 0.745 31 L CB -0.232 41.879 42.059 0.086 0.000 0.894 31 L HN 0.126 nan 8.230 nan 0.000 0.432 32 L N -1.601 119.607 121.223 -0.024 0.000 2.201 32 L HA -0.152 4.187 4.340 -0.003 0.000 0.212 32 L C 2.249 179.076 176.870 -0.072 0.000 1.105 32 L CA 0.648 55.472 54.840 -0.026 0.000 0.775 32 L CB -0.596 41.453 42.059 -0.016 0.000 0.913 32 L HN 0.188 nan 8.230 nan 0.000 0.440 33 V N -1.145 118.707 119.914 -0.104 0.000 2.374 33 V HA -0.118 4.000 4.120 -0.003 0.000 0.241 33 V C 2.311 178.272 176.094 -0.222 0.000 1.034 33 V CA 0.939 63.163 62.300 -0.126 0.000 1.037 33 V CB 0.251 32.014 31.823 -0.101 0.000 0.682 33 V HN 0.130 nan 8.190 nan 0.000 0.463 34 V N -1.171 118.528 119.914 -0.358 0.000 2.453 34 V HA -0.129 3.990 4.120 -0.003 0.000 0.247 34 V C 0.787 176.322 176.094 -0.931 0.000 1.048 34 V CA 1.390 63.295 62.300 -0.658 0.000 1.049 34 V CB -0.655 30.671 31.823 -0.828 0.000 0.672 34 V HN 0.632 nan 8.190 nan 0.000 0.457 35 Y N -0.060 119.999 120.300 -0.403 0.000 2.748 35 Y HA 0.411 4.959 4.550 -0.003 0.000 0.359 35 Y C -1.809 173.646 175.900 -0.742 0.000 1.030 35 Y CA -3.060 54.462 58.100 -0.964 0.000 1.169 35 Y CB 0.279 37.989 38.460 -1.250 0.000 1.127 35 Y HN 0.138 nan 8.280 nan 0.000 0.644 36 P HA -0.189 nan 4.420 nan 0.000 0.223 36 P C 1.154 178.481 177.300 0.044 0.000 1.144 36 P CA 1.462 64.531 63.100 -0.052 0.000 0.783 36 P CB -0.085 31.637 31.700 0.035 0.000 0.771 37 W N 0.818 122.171 121.300 0.088 0.000 2.425 37 W HA -0.094 4.564 4.660 -0.003 0.000 0.277 37 W C 1.691 178.224 176.519 0.023 0.000 1.231 37 W CA 1.538 58.903 57.345 0.034 0.000 1.248 37 W CB -2.483 26.993 29.460 0.027 0.000 1.117 37 W HN -0.043 nan 8.180 nan 0.000 0.568 38 T N -1.228 113.263 114.554 -0.104 0.000 3.051 38 T HA -0.161 4.188 4.350 -0.003 0.000 0.269 38 T C 1.465 176.286 174.700 0.202 0.000 1.127 38 T CA 1.439 63.590 62.100 0.085 0.000 1.107 38 T CB -0.541 68.361 68.868 0.056 0.000 0.898 38 T HN 0.492 nan 8.240 nan 0.000 0.517 39 Q N 0.889 120.760 119.800 0.118 0.000 2.488 39 Q HA 0.002 4.340 4.340 -0.003 0.000 0.211 39 Q C 2.455 178.449 176.000 -0.010 0.000 0.967 39 Q CA 0.619 56.522 55.803 0.166 0.000 0.926 39 Q CB -0.229 28.570 28.738 0.102 0.000 0.992 39 Q HN 0.765 nan 8.270 nan 0.000 0.506 40 R N -0.179 120.196 120.500 -0.208 0.000 2.200 40 R HA -0.135 4.203 4.340 -0.003 0.000 0.234 40 R C 0.994 176.913 176.300 -0.634 0.000 1.127 40 R CA 1.384 57.217 56.100 -0.445 0.000 0.989 40 R CB -0.431 29.502 30.300 -0.611 0.000 0.869 40 R HN 0.221 nan 8.270 nan 0.000 0.459 41 F N -0.118 119.551 119.950 -0.468 0.000 2.754 41 F HA 0.231 4.758 4.527 -0.000 0.000 0.297 41 F C 0.493 175.640 175.800 -1.088 0.000 1.122 41 F CA 0.021 57.512 58.000 -0.849 0.000 1.400 41 F CB 0.354 38.643 39.000 -1.185 0.000 1.117 41 F HN -0.123 nan 8.300 nan 0.000 0.587 42 F N 0.349 120.169 119.950 -0.217 0.000 2.928 42 F HA 0.193 4.718 4.527 -0.003 0.000 0.337 42 F C 1.424 177.079 175.800 -0.242 0.000 1.259 42 F CA -0.613 57.076 58.000 -0.518 0.000 1.267 42 F CB -0.432 38.044 39.000 -0.873 0.000 0.986 42 F HN 0.037 nan 8.300 nan 0.000 0.507 43 E N -0.519 119.661 120.200 -0.033 0.000 2.478 43 E HA -0.122 4.227 4.350 -0.003 0.000 0.198 43 E C 1.482 178.140 176.600 0.098 0.000 1.046 43 E CA 1.167 57.587 56.400 0.033 0.000 0.870 43 E CB -0.111 29.587 29.700 -0.003 0.000 0.818 43 E HN 0.420 nan 8.360 nan 0.000 0.527 44 S N -0.453 115.335 115.700 0.148 0.000 2.556 44 S HA 0.141 4.610 4.470 -0.003 0.000 0.216 44 S C 1.259 176.085 174.600 0.377 0.000 0.970 44 S CA -0.568 57.762 58.200 0.217 0.000 0.912 44 S CB -0.634 62.684 63.200 0.198 0.000 0.790 44 S HN 0.320 nan 8.310 nan 0.000 0.504 45 F N 2.216 122.224 119.950 0.098 0.000 2.710 45 F HA 0.305 4.831 4.527 -0.002 0.000 0.298 45 F C 1.971 177.801 175.800 0.049 0.000 1.137 45 F CA 0.077 58.123 58.000 0.077 0.000 1.444 45 F CB 0.126 39.177 39.000 0.085 0.000 1.111 45 F HN 0.576 nan 8.300 nan 0.000 0.580 46 G N 0.807 109.742 108.800 0.226 0.000 2.503 46 G HA2 -0.319 3.639 3.960 -0.003 0.000 0.235 46 G HA3 -0.319 3.639 3.960 -0.003 0.000 0.235 46 G C -0.902 174.065 174.900 0.112 0.000 1.179 46 G CA -0.268 44.909 45.100 0.128 0.000 0.944 46 G HN 0.193 nan 8.290 nan 0.000 0.580 47 D N 1.253 121.701 120.400 0.079 0.000 2.346 47 D HA 0.460 5.098 4.640 -0.003 0.000 0.260 47 D C 1.246 177.584 176.300 0.064 0.000 1.252 47 D CA 0.231 54.267 54.000 0.060 0.000 0.895 47 D CB 0.005 40.829 40.800 0.039 0.000 1.097 47 D HN 0.476 nan 8.370 nan 0.000 0.489 48 L N 2.954 124.215 121.223 0.062 0.000 3.229 48 L HA 0.090 4.429 4.340 -0.003 0.000 0.286 48 L C 1.963 178.854 176.870 0.034 0.000 1.239 48 L CA -0.156 54.717 54.840 0.055 0.000 1.035 48 L CB 0.134 42.239 42.059 0.076 0.000 1.408 48 L HN 0.381 nan 8.230 nan 0.000 0.593 49 S N -0.762 114.956 115.700 0.029 0.000 2.419 49 S HA -0.085 4.384 4.470 -0.003 0.000 0.235 49 S C 1.053 175.660 174.600 0.012 0.000 1.019 49 S CA 1.193 59.406 58.200 0.021 0.000 0.982 49 S CB -0.508 62.703 63.200 0.019 0.000 0.789 49 S HN 0.535 nan 8.310 nan 0.000 0.490 50 T N -3.886 110.672 114.554 0.008 0.000 2.841 50 T HA 0.596 4.944 4.350 -0.003 0.000 0.296 50 T C -2.773 171.922 174.700 -0.008 0.000 1.166 50 T CA -1.686 60.413 62.100 -0.002 0.000 1.007 50 T CB 1.324 70.191 68.868 -0.002 0.000 1.253 50 T HN -0.195 nan 8.240 nan 0.000 0.511 51 P HA -0.059 nan 4.420 nan 0.000 0.215 51 P C 1.021 178.309 177.300 -0.020 0.000 1.157 51 P CA 1.163 64.247 63.100 -0.026 0.000 0.868 51 P CB 0.003 31.682 31.700 -0.034 0.000 0.788 52 D N -0.632 119.759 120.400 -0.015 0.000 2.144 52 D HA -0.089 4.549 4.640 -0.003 0.000 0.200 52 D C 1.976 178.273 176.300 -0.006 0.000 0.978 52 D CA 1.424 55.416 54.000 -0.012 0.000 0.833 52 D CB -0.525 40.269 40.800 -0.012 0.000 0.961 52 D HN 0.083 nan 8.370 nan 0.000 0.470 53 A N 0.906 123.726 122.820 -0.001 0.000 1.972 53 A HA -0.113 4.205 4.320 -0.003 0.000 0.219 53 A C 2.518 180.109 177.584 0.012 0.000 1.169 53 A CA 1.062 53.103 52.037 0.007 0.000 0.635 53 A CB -0.507 18.501 19.000 0.014 0.000 0.810 53 A HN 0.126 nan 8.150 nan 0.000 0.446 54 V N -0.387 119.532 119.914 0.008 0.000 2.300 54 V HA -0.185 3.933 4.120 -0.003 0.000 0.241 54 V C 2.589 178.683 176.094 -0.000 0.000 1.034 54 V CA 1.716 64.022 62.300 0.010 0.000 1.021 54 V CB -0.589 31.233 31.823 -0.002 0.000 0.662 54 V HN 0.465 nan 8.190 nan 0.000 0.458 55 M N 0.714 120.307 119.600 -0.011 0.000 2.202 55 M HA -0.085 4.393 4.480 -0.003 0.000 0.262 55 M C 2.050 178.342 176.300 -0.013 0.000 1.063 55 M CA 2.024 57.315 55.300 -0.016 0.000 1.097 55 M CB -1.632 30.955 32.600 -0.022 0.000 1.382 55 M HN 0.455 nan 8.290 nan 0.000 0.413 56 G N -0.520 108.273 108.800 -0.011 0.000 2.887 56 G HA2 -0.067 3.892 3.960 -0.003 0.000 0.211 56 G HA3 -0.067 3.892 3.960 -0.003 0.000 0.211 56 G C 0.648 175.539 174.900 -0.016 0.000 1.152 56 G CA -0.288 44.804 45.100 -0.013 0.000 0.769 56 G HN 0.396 nan 8.290 nan 0.000 0.541 57 N N 1.826 120.520 118.700 -0.011 0.000 2.414 57 N HA 0.031 4.770 4.740 -0.003 0.000 0.268 57 N C -0.936 174.544 175.510 -0.050 0.000 1.286 57 N CA -1.233 51.806 53.050 -0.018 0.000 0.896 57 N CB 1.894 40.389 38.487 0.013 0.000 1.093 57 N HN 0.009 nan 8.380 nan 0.000 0.480 58 P HA -0.157 nan 4.420 nan 0.000 0.218 58 P C 0.694 177.909 177.300 -0.142 0.000 1.148 58 P CA 1.489 64.542 63.100 -0.079 0.000 0.822 58 P CB 0.387 32.049 31.700 -0.064 0.000 0.784 59 K N -0.416 119.841 120.400 -0.237 0.000 2.097 59 K HA -0.032 4.287 4.320 -0.003 0.000 0.205 59 K C 2.114 178.392 176.600 -0.537 0.000 1.050 59 K CA 0.958 56.930 56.287 -0.525 0.000 0.938 59 K CB -0.522 31.449 32.500 -0.882 0.000 0.718 59 K HN 0.005 nan 8.250 nan 0.000 0.442 60 V N 2.003 121.781 119.914 -0.227 0.000 2.453 60 V HA -0.211 3.908 4.120 -0.003 0.000 0.247 60 V C 2.020 178.117 176.094 0.004 0.000 1.048 60 V CA 1.579 63.883 62.300 0.006 0.000 1.049 60 V CB -0.325 31.527 31.823 0.048 0.000 0.672 60 V HN 0.274 nan 8.190 nan 0.000 0.457 61 K N 0.525 120.903 120.400 -0.036 0.000 2.026 61 K HA -0.106 4.212 4.320 -0.003 0.000 0.208 61 K C 2.323 178.916 176.600 -0.012 0.000 1.048 61 K CA 1.533 57.807 56.287 -0.021 0.000 0.929 61 K CB -0.414 32.068 32.500 -0.029 0.000 0.713 61 K HN 0.459 nan 8.250 nan 0.000 0.439 62 A N 1.040 123.842 122.820 -0.030 0.000 1.898 62 A HA -0.203 4.115 4.320 -0.003 0.000 0.216 62 A C 1.980 179.593 177.584 0.047 0.000 1.181 62 A CA 1.662 53.694 52.037 -0.009 0.000 0.620 62 A CB -0.686 18.287 19.000 -0.045 0.000 0.819 62 A HN 0.331 nan 8.150 nan 0.000 0.442 63 H N -0.403 118.655 119.070 -0.021 0.000 2.357 63 H HA 0.016 4.571 4.556 -0.002 0.000 0.301 63 H C 2.228 177.611 175.328 0.093 0.000 1.082 63 H CA 1.711 57.817 56.048 0.097 0.000 1.342 63 H CB -0.557 29.363 29.762 0.264 0.000 1.389 63 H HN 0.351 nan 8.280 nan 0.000 0.511 64 G N 0.706 109.532 108.800 0.044 0.000 2.469 64 G HA2 -0.359 3.600 3.960 -0.003 0.000 0.219 64 G HA3 -0.359 3.600 3.960 -0.003 0.000 0.219 64 G C 1.691 176.576 174.900 -0.025 0.000 1.150 64 G CA 1.011 46.106 45.100 -0.009 0.000 0.763 64 G HN 0.479 nan 8.290 nan 0.000 0.561 65 K N 0.731 121.125 120.400 -0.010 0.000 2.097 65 K HA -0.075 4.243 4.320 -0.003 0.000 0.205 65 K C 2.349 178.960 176.600 0.018 0.000 1.050 65 K CA 1.521 57.814 56.287 0.010 0.000 0.938 65 K CB -0.256 32.251 32.500 0.012 0.000 0.718 65 K HN 0.322 nan 8.250 nan 0.000 0.442 66 K N 0.600 120.987 120.400 -0.023 0.000 1.985 66 K HA -0.106 4.212 4.320 -0.003 0.000 0.210 66 K C 2.061 178.654 176.600 -0.011 0.000 1.047 66 K CA 1.505 57.779 56.287 -0.022 0.000 0.932 66 K CB -0.097 32.361 32.500 -0.071 0.000 0.716 66 K HN 0.001 nan 8.250 nan 0.000 0.439 67 V N 1.934 121.786 119.914 -0.103 0.000 2.282 67 V HA -0.291 3.828 4.120 -0.003 0.000 0.249 67 V C 2.365 178.528 176.094 0.115 0.000 1.057 67 V CA 1.699 63.995 62.300 -0.006 0.000 1.032 67 V CB -0.344 31.447 31.823 -0.053 0.000 0.645 67 V HN 0.427 nan 8.190 nan 0.000 0.447 68 L N -0.109 121.177 121.223 0.105 0.000 2.217 68 L HA -0.052 4.286 4.340 -0.003 0.000 0.211 68 L C 2.434 179.494 176.870 0.317 0.000 1.107 68 L CA 1.533 56.498 54.840 0.208 0.000 0.783 68 L CB -1.049 41.099 42.059 0.149 0.000 0.919 68 L HN 0.507 nan 8.230 nan 0.000 0.442 69 G N -0.431 108.495 108.800 0.211 0.000 2.433 69 G HA2 -0.282 3.676 3.960 -0.003 0.000 0.216 69 G HA3 -0.282 3.676 3.960 -0.003 0.000 0.216 69 G C 1.720 176.755 174.900 0.224 0.000 1.186 69 G CA 0.788 46.007 45.100 0.199 0.000 0.779 69 G HN 0.479 nan 8.290 nan 0.000 0.543 70 A N 0.241 123.195 122.820 0.223 0.000 1.902 70 A HA 0.032 4.351 4.320 -0.003 0.000 0.217 70 A C 2.206 180.010 177.584 0.366 0.000 1.181 70 A CA 1.633 53.823 52.037 0.255 0.000 0.623 70 A CB -0.576 18.592 19.000 0.279 0.000 0.818 70 A HN 0.431 nan 8.150 nan 0.000 0.443 71 F N 1.375 121.461 119.950 0.226 0.000 2.134 71 F HA -0.181 4.345 4.527 -0.002 0.000 0.299 71 F C 2.552 178.412 175.800 0.100 0.000 1.097 71 F CA 1.966 60.083 58.000 0.195 0.000 1.264 71 F CB -0.157 38.900 39.000 0.095 0.000 1.001 71 F HN 0.219 nan 8.300 nan 0.000 0.479 72 S N 0.235 116.161 115.700 0.376 0.000 2.370 72 S HA -0.221 4.247 4.470 -0.003 0.000 0.226 72 S C 1.465 176.096 174.600 0.052 0.000 1.033 72 S CA 1.534 59.884 58.200 0.250 0.000 1.011 72 S CB -0.542 62.964 63.200 0.508 0.000 0.852 72 S HN 0.444 nan 8.310 nan 0.000 0.457 73 D N 1.322 121.771 120.400 0.082 0.000 2.144 73 D HA -0.019 4.619 4.640 -0.003 0.000 0.199 73 D C 2.134 178.419 176.300 -0.025 0.000 0.984 73 D CA 1.155 55.175 54.000 0.033 0.000 0.834 73 D CB -0.837 39.974 40.800 0.018 0.000 0.955 73 D HN 0.459 nan 8.370 nan 0.000 0.465 74 G N 0.585 109.312 108.800 -0.121 0.000 2.422 74 G HA2 -0.195 3.763 3.960 -0.003 0.000 0.218 74 G HA3 -0.195 3.763 3.960 -0.003 0.000 0.218 74 G C 1.517 176.286 174.900 -0.219 0.000 1.146 74 G CA 0.094 45.083 45.100 -0.186 0.000 0.769 74 G HN 0.267 nan 8.290 nan 0.000 0.547 75 L N 0.572 121.590 121.223 -0.341 0.000 2.456 75 L HA 0.042 4.380 4.340 -0.003 0.000 0.224 75 L C 2.803 179.500 176.870 -0.288 0.000 1.148 75 L CA 0.899 55.503 54.840 -0.393 0.000 0.825 75 L CB -0.245 41.463 42.059 -0.585 0.000 0.937 75 L HN 0.374 nan 8.230 nan 0.000 0.450 76 A N -1.795 120.849 122.820 -0.293 0.000 2.348 76 A HA 0.039 4.357 4.320 -0.003 0.000 0.224 76 A C 0.476 177.581 177.584 -0.799 0.000 1.227 76 A CA 0.055 51.812 52.037 -0.466 0.000 0.885 76 A CB -0.312 18.413 19.000 -0.458 0.000 0.933 76 A HN 0.511 nan 8.150 nan 0.000 0.506 77 H N -1.370 117.602 119.070 -0.163 0.000 2.790 77 H HA 0.279 4.833 4.556 -0.003 0.000 0.232 77 H C 0.595 175.831 175.328 -0.154 0.000 1.313 77 H CA -0.514 55.441 56.048 -0.156 0.000 1.011 77 H CB 0.384 30.035 29.762 -0.185 0.000 2.105 77 H HN 0.160 nan 8.280 nan 0.000 0.580 78 L N 0.632 121.787 121.223 -0.113 0.000 2.349 78 L HA -0.145 4.194 4.340 -0.003 0.000 0.220 78 L C 1.422 178.242 176.870 -0.082 0.000 1.130 78 L CA 1.511 56.279 54.840 -0.120 0.000 0.791 78 L CB -0.226 41.736 42.059 -0.161 0.000 0.918 78 L HN 0.447 nan 8.230 nan 0.000 0.444 79 D N -1.217 119.146 120.400 -0.062 0.000 2.213 79 D HA -0.062 4.577 4.640 -0.003 0.000 0.205 79 D C 0.769 177.046 176.300 -0.039 0.000 0.961 79 D CA 0.666 54.638 54.000 -0.047 0.000 0.853 79 D CB 0.156 40.933 40.800 -0.039 0.000 0.967 79 D HN 0.177 nan 8.370 nan 0.000 0.496 80 N N 0.000 118.682 118.700 -0.031 0.000 2.733 80 N HA 0.150 4.888 4.740 -0.003 0.000 0.271 80 N C 0.484 175.950 175.510 -0.074 0.000 1.720 80 N CA -0.044 52.973 53.050 -0.054 0.000 0.803 80 N CB 0.121 38.575 38.487 -0.055 0.000 1.208 80 N HN -0.053 nan 8.380 nan 0.000 0.498 81 L N 0.471 121.665 121.223 -0.048 0.000 2.056 81 L HA -0.047 4.291 4.340 -0.003 0.000 0.207 81 L C 2.083 178.963 176.870 0.017 0.000 1.078 81 L CA 0.920 55.773 54.840 0.023 0.000 0.749 81 L CB -0.136 41.965 42.059 0.070 0.000 0.901 81 L HN 0.352 nan 8.230 nan 0.000 0.433 82 K N 0.177 120.510 120.400 -0.113 0.000 2.032 82 K HA -0.156 4.162 4.320 -0.003 0.000 0.209 82 K C 2.116 178.577 176.600 -0.232 0.000 1.048 82 K CA 1.562 57.650 56.287 -0.332 0.000 0.927 82 K CB -0.592 31.613 32.500 -0.492 0.000 0.712 82 K HN 0.416 nan 8.250 nan 0.000 0.441 83 G N 0.979 109.686 108.800 -0.155 0.000 2.433 83 G HA2 -0.245 3.713 3.960 -0.003 0.000 0.216 83 G HA3 -0.245 3.713 3.960 -0.003 0.000 0.216 83 G C 1.537 176.350 174.900 -0.145 0.000 1.186 83 G CA 1.368 46.401 45.100 -0.112 0.000 0.779 83 G HN 0.217 nan 8.290 nan 0.000 0.543 84 T N 0.969 115.376 114.554 -0.245 0.000 2.665 84 T HA -0.143 4.206 4.350 -0.003 0.000 0.268 84 T C 1.852 176.265 174.700 -0.479 0.000 1.035 84 T CA 1.286 63.111 62.100 -0.458 0.000 1.151 84 T CB -0.362 68.124 68.868 -0.637 0.000 0.862 84 T HN 0.274 nan 8.240 nan 0.000 0.438 85 F N 0.643 120.549 119.950 -0.072 0.000 2.732 85 F HA 0.428 4.954 4.527 -0.002 0.000 0.303 85 F C 2.176 178.015 175.800 0.065 0.000 1.110 85 F CA -0.325 57.658 58.000 -0.028 0.000 1.355 85 F CB -0.240 38.719 39.000 -0.069 0.000 1.081 85 F HN 0.110 nan 8.300 nan 0.000 0.565 86 A N 0.502 123.458 122.820 0.226 0.000 1.883 86 A HA -0.233 4.085 4.320 -0.003 0.000 0.217 86 A C 2.355 180.034 177.584 0.158 0.000 1.186 86 A CA 2.468 54.682 52.037 0.294 0.000 0.624 86 A CB -1.272 17.895 19.000 0.279 0.000 0.822 86 A HN 0.391 nan 8.150 nan 0.000 0.444 87 T N -2.096 112.517 114.554 0.099 0.000 2.867 87 T HA -0.057 4.291 4.350 -0.003 0.000 0.268 87 T C 1.676 176.442 174.700 0.109 0.000 1.057 87 T CA 1.311 63.455 62.100 0.073 0.000 1.136 87 T CB -0.305 68.587 68.868 0.040 0.000 0.874 87 T HN 0.095 nan 8.240 nan 0.000 0.466 88 L N 1.617 122.941 121.223 0.168 0.000 2.056 88 L HA 0.101 4.439 4.340 -0.003 0.000 0.207 88 L C 2.943 179.983 176.870 0.282 0.000 1.078 88 L CA 1.429 56.424 54.840 0.258 0.000 0.749 88 L CB -1.309 40.931 42.059 0.302 0.000 0.901 88 L HN 0.392 nan 8.230 nan 0.000 0.433 89 S N -0.719 115.101 115.700 0.200 0.000 2.359 89 S HA -0.242 4.227 4.470 -0.003 0.000 0.224 89 S C 1.883 176.531 174.600 0.081 0.000 1.035 89 S CA 1.738 60.046 58.200 0.179 0.000 1.018 89 S CB -0.176 63.135 63.200 0.184 0.000 0.876 89 S HN 0.561 nan 8.310 nan 0.000 0.448 90 E N 0.221 120.440 120.200 0.031 0.000 2.077 90 E HA -0.141 4.208 4.350 -0.003 0.000 0.193 90 E C 2.136 178.706 176.600 -0.050 0.000 0.989 90 E CA 1.317 57.695 56.400 -0.036 0.000 0.800 90 E CB -0.301 29.390 29.700 -0.014 0.000 0.746 90 E HN 0.476 nan 8.360 nan 0.000 0.452 91 L N 0.478 121.711 121.223 0.016 0.000 2.017 91 L HA -0.196 4.143 4.340 -0.003 0.000 0.208 91 L C 2.078 178.885 176.870 -0.104 0.000 1.073 91 L CA 1.907 56.725 54.840 -0.037 0.000 0.745 91 L CB -0.262 41.794 42.059 -0.005 0.000 0.894 91 L HN 0.084 nan 8.230 nan 0.000 0.432 92 H N -1.945 117.112 119.070 -0.021 0.000 2.387 92 H HA -0.204 4.350 4.556 -0.003 0.000 0.299 92 H C 2.345 177.598 175.328 -0.125 0.000 1.099 92 H CA 1.882 57.957 56.048 0.044 0.000 1.315 92 H CB -0.560 29.423 29.762 0.369 0.000 1.380 92 H HN 0.575 nan 8.280 nan 0.000 0.513 93 C N 0.490 119.566 119.300 -0.373 0.000 2.762 93 C HA -0.121 4.337 4.460 -0.003 0.000 0.288 93 C C 2.343 177.134 174.990 -0.332 0.000 1.272 93 C CA 1.286 59.848 59.018 -0.760 0.000 1.729 93 C CB -0.566 26.483 27.740 -1.151 0.000 2.135 93 C HN 0.568 nan 8.230 nan 0.000 0.482 94 D N 0.022 120.274 120.400 -0.247 0.000 2.144 94 D HA -0.065 4.573 4.640 -0.003 0.000 0.200 94 D C 2.132 178.276 176.300 -0.260 0.000 0.978 94 D CA 1.359 55.277 54.000 -0.136 0.000 0.833 94 D CB -0.244 40.544 40.800 -0.020 0.000 0.961 94 D HN 0.493 nan 8.370 nan 0.000 0.470 95 K N -0.585 119.617 120.400 -0.329 0.000 2.286 95 K HA 0.269 4.587 4.320 -0.003 0.000 0.203 95 K C 2.052 178.322 176.600 -0.551 0.000 1.078 95 K CA 0.077 56.152 56.287 -0.354 0.000 0.957 95 K CB 0.289 32.681 32.500 -0.181 0.000 1.018 95 K HN -0.020 nan 8.250 nan 0.000 0.484 96 L N 0.160 121.111 121.223 -0.452 0.000 2.270 96 L HA 0.059 4.398 4.340 -0.003 0.000 0.210 96 L C -0.279 176.448 176.870 -0.238 0.000 1.104 96 L CA 0.222 54.868 54.840 -0.323 0.000 0.804 96 L CB -0.498 41.377 42.059 -0.306 0.000 0.937 96 L HN 0.402 nan 8.230 nan 0.000 0.450 97 H N -0.812 118.270 119.070 0.020 0.000 2.756 97 H HA -0.099 4.456 4.556 -0.003 0.000 0.315 97 H C -0.376 175.048 175.328 0.160 0.000 1.210 97 H CA 0.104 56.205 56.048 0.087 0.000 1.150 97 H CB -2.159 27.659 29.762 0.093 0.000 1.463 97 H HN 0.082 nan 8.280 nan 0.000 0.427 98 V N 1.621 121.618 119.914 0.138 0.000 2.385 98 V HA 0.032 4.150 4.120 -0.003 0.000 0.269 98 V C 0.992 177.072 176.094 -0.023 0.000 1.043 98 V CA -0.548 61.672 62.300 -0.132 0.000 0.906 98 V CB 1.665 33.278 31.823 -0.351 0.000 0.995 98 V HN 0.324 nan 8.190 nan 0.000 0.467 99 D N 8.011 128.413 120.400 0.004 0.000 2.472 99 D HA 0.060 4.699 4.640 -0.003 0.000 0.248 99 D C -1.455 174.569 176.300 -0.459 0.000 1.174 99 D CA -1.596 52.337 54.000 -0.111 0.000 0.883 99 D CB 1.737 42.553 40.800 0.027 0.000 1.149 99 D HN 0.234 nan 8.370 nan 0.000 0.488 100 P HA -0.143 nan 4.420 nan 0.000 0.223 100 P C 0.952 177.969 177.300 -0.471 0.000 1.144 100 P CA 0.770 63.410 63.100 -0.768 0.000 0.783 100 P CB 0.266 31.651 31.700 -0.525 0.000 0.771 101 E N 0.522 120.548 120.200 -0.290 0.000 2.209 101 E HA -0.210 4.139 4.350 -0.003 0.000 0.196 101 E C 1.548 178.049 176.600 -0.166 0.000 0.993 101 E CA 1.534 57.843 56.400 -0.151 0.000 0.819 101 E CB -1.146 28.514 29.700 -0.067 0.000 0.745 101 E HN 0.272 nan 8.360 nan 0.000 0.477 102 N N -1.057 117.478 118.700 -0.276 0.000 2.149 102 N HA -0.152 4.586 4.740 -0.003 0.000 0.188 102 N C 1.192 176.608 175.510 -0.156 0.000 1.019 102 N CA 1.418 54.328 53.050 -0.233 0.000 0.857 102 N CB -0.231 38.064 38.487 -0.319 0.000 0.997 102 N HN 0.166 nan 8.380 nan 0.000 0.426 103 F N 1.272 121.176 119.950 -0.076 0.000 2.216 103 F HA -0.036 4.490 4.527 -0.002 0.000 0.300 103 F C 2.132 177.895 175.800 -0.062 0.000 1.085 103 F CA 0.791 58.739 58.000 -0.086 0.000 1.326 103 F CB -0.538 38.382 39.000 -0.133 0.000 1.027 103 F HN 0.058 nan 8.300 nan 0.000 0.497 104 R N 0.406 120.948 120.500 0.071 0.000 2.093 104 R HA -0.003 4.336 4.340 -0.003 0.000 0.224 104 R C 2.160 178.457 176.300 -0.006 0.000 1.101 104 R CA 1.017 57.138 56.100 0.035 0.000 0.979 104 R CB -1.042 29.265 30.300 0.012 0.000 0.877 104 R HN 0.318 nan 8.270 nan 0.000 0.441 105 L N 1.058 122.236 121.223 -0.075 0.000 2.012 105 L HA -0.187 4.151 4.340 -0.003 0.000 0.210 105 L C 2.551 179.398 176.870 -0.038 0.000 1.073 105 L CA 0.911 55.646 54.840 -0.175 0.000 0.748 105 L CB -0.542 41.284 42.059 -0.388 0.000 0.891 105 L HN 0.128 nan 8.230 nan 0.000 0.431 106 L N 0.377 121.607 121.223 0.011 0.000 2.079 106 L HA -0.109 4.230 4.340 -0.003 0.000 0.210 106 L C 2.324 179.211 176.870 0.029 0.000 1.081 106 L CA 2.093 56.959 54.840 0.043 0.000 0.752 106 L CB -1.032 41.072 42.059 0.076 0.000 0.896 106 L HN 0.155 nan 8.230 nan 0.000 0.433 107 G N -0.872 107.957 108.800 0.049 0.000 2.418 107 G HA2 -0.298 3.661 3.960 -0.003 0.000 0.217 107 G HA3 -0.298 3.661 3.960 -0.003 0.000 0.217 107 G C 1.447 176.389 174.900 0.070 0.000 1.158 107 G CA 0.796 45.935 45.100 0.066 0.000 0.771 107 G HN 0.449 nan 8.290 nan 0.000 0.545 108 N N 0.337 119.077 118.700 0.068 0.000 2.142 108 N HA -0.082 4.657 4.740 -0.003 0.000 0.186 108 N C 2.351 177.907 175.510 0.077 0.000 1.023 108 N CA 0.977 54.078 53.050 0.085 0.000 0.852 108 N CB -0.519 38.019 38.487 0.085 0.000 0.998 108 N HN 0.182 nan 8.380 nan 0.000 0.424 109 V N 1.547 121.507 119.914 0.077 0.000 2.295 109 V HA -0.185 3.934 4.120 -0.003 0.000 0.246 109 V C 2.402 178.488 176.094 -0.013 0.000 1.049 109 V CA 1.089 63.420 62.300 0.052 0.000 1.024 109 V CB -0.558 31.311 31.823 0.078 0.000 0.648 109 V HN 0.196 nan 8.190 nan 0.000 0.447 110 L N -0.022 121.184 121.223 -0.028 0.000 2.042 110 L HA -0.150 4.188 4.340 -0.003 0.000 0.210 110 L C 2.359 179.173 176.870 -0.092 0.000 1.076 110 L CA 1.919 56.710 54.840 -0.083 0.000 0.749 110 L CB -0.521 41.459 42.059 -0.133 0.000 0.893 110 L HN 0.129 nan 8.230 nan 0.000 0.432 111 V N -1.092 118.812 119.914 -0.017 0.000 2.332 111 V HA -0.374 3.745 4.120 -0.003 0.000 0.248 111 V C 2.616 178.625 176.094 -0.141 0.000 1.055 111 V CA 1.969 64.261 62.300 -0.013 0.000 1.038 111 V CB -0.842 31.087 31.823 0.175 0.000 0.651 111 V HN 0.674 nan 8.190 nan 0.000 0.450 112 C N -0.882 118.385 119.300 -0.055 0.000 2.425 112 C HA -0.087 4.371 4.460 -0.003 0.000 0.277 112 C C 2.738 177.672 174.990 -0.093 0.000 1.280 112 C CA 0.689 59.676 59.018 -0.052 0.000 1.744 112 C CB -0.820 26.911 27.740 -0.015 0.000 1.989 112 C HN 0.446 nan 8.230 nan 0.000 0.491 113 V N 1.036 120.877 119.914 -0.121 0.000 2.295 113 V HA -0.214 3.904 4.120 -0.003 0.000 0.246 113 V C 2.339 178.307 176.094 -0.210 0.000 1.049 113 V CA 1.853 64.077 62.300 -0.127 0.000 1.024 113 V CB -0.577 31.133 31.823 -0.188 0.000 0.648 113 V HN 0.555 nan 8.190 nan 0.000 0.447 114 L N -0.057 120.946 121.223 -0.367 0.000 2.083 114 L HA -0.141 4.197 4.340 -0.003 0.000 0.209 114 L C 2.692 179.248 176.870 -0.523 0.000 1.083 114 L CA 1.454 56.012 54.840 -0.469 0.000 0.752 114 L CB -0.788 40.798 42.059 -0.788 0.000 0.899 114 L HN 0.367 nan 8.230 nan 0.000 0.433 115 A N -1.015 121.419 122.820 -0.644 0.000 1.898 115 A HA -0.257 4.061 4.320 -0.003 0.000 0.216 115 A C 2.249 179.840 177.584 0.011 0.000 1.181 115 A CA 1.458 53.326 52.037 -0.282 0.000 0.620 115 A CB -0.939 18.019 19.000 -0.070 0.000 0.819 115 A HN 0.483 nan 8.150 nan 0.000 0.442 116 H N -1.185 117.852 119.070 -0.055 0.000 2.319 116 H HA -0.205 4.350 4.556 -0.002 0.000 0.297 116 H C 2.046 177.370 175.328 -0.008 0.000 1.097 116 H CA 2.139 58.193 56.048 0.010 0.000 1.285 116 H CB -0.143 29.661 29.762 0.070 0.000 1.368 116 H HN 0.728 nan 8.280 nan 0.000 0.495 117 H N -1.386 117.528 119.070 -0.259 0.000 2.333 117 H HA -0.085 4.469 4.556 -0.003 0.000 0.302 117 H C 1.769 176.766 175.328 -0.552 0.000 1.075 117 H CA 1.084 56.843 56.048 -0.482 0.000 1.348 117 H CB -0.049 29.366 29.762 -0.578 0.000 1.393 117 H HN 0.334 nan 8.280 nan 0.000 0.509 118 F N 0.706 120.653 119.950 -0.004 0.000 2.776 118 F HA 0.132 4.657 4.527 -0.003 0.000 0.300 118 F C 1.912 177.737 175.800 0.041 0.000 1.116 118 F CA 0.363 58.378 58.000 0.025 0.000 1.375 118 F CB 0.101 39.148 39.000 0.078 0.000 1.109 118 F HN 0.253 nan 8.300 nan 0.000 0.585 119 G N 1.683 110.561 108.800 0.130 0.000 2.634 119 G HA2 -0.483 3.475 3.960 -0.003 0.000 0.309 119 G HA3 -0.483 3.475 3.960 -0.003 0.000 0.309 119 G C 1.465 176.472 174.900 0.179 0.000 1.265 119 G CA 0.702 45.865 45.100 0.106 0.000 0.998 119 G HN 0.321 nan 8.290 nan 0.000 0.551 120 K N 1.702 122.180 120.400 0.130 0.000 2.360 120 K HA -0.096 4.222 4.320 -0.003 0.000 0.201 120 K C 2.066 178.754 176.600 0.145 0.000 1.046 120 K CA 2.502 58.862 56.287 0.122 0.000 0.940 120 K CB -0.367 32.181 32.500 0.080 0.000 0.748 120 K HN 0.752 nan 8.250 nan 0.000 0.465 121 E N -0.551 119.765 120.200 0.195 0.000 2.274 121 E HA -0.079 4.269 4.350 -0.003 0.000 0.194 121 E C -0.317 176.408 176.600 0.208 0.000 0.996 121 E CA 0.069 56.584 56.400 0.193 0.000 0.840 121 E CB -0.012 29.844 29.700 0.259 0.000 0.772 121 E HN 0.252 nan 8.360 nan 0.000 0.491 122 F N 2.448 122.458 119.950 0.100 0.000 2.573 122 F HA 0.080 4.605 4.527 -0.003 0.000 0.349 122 F C 0.258 176.099 175.800 0.067 0.000 1.213 122 F CA -0.419 57.623 58.000 0.069 0.000 1.300 122 F CB -0.235 38.819 39.000 0.091 0.000 1.661 122 F HN -0.209 nan 8.300 nan 0.000 0.616 123 T N 2.056 116.573 114.554 -0.062 0.000 2.856 123 T HA 0.174 4.522 4.350 -0.003 0.000 0.306 123 T C -1.570 173.043 174.700 -0.145 0.000 1.062 123 T CA -1.408 60.655 62.100 -0.061 0.000 1.083 123 T CB 1.101 69.947 68.868 -0.037 0.000 0.984 123 T HN 0.188 nan 8.240 nan 0.000 0.542 124 P HA -0.087 nan 4.420 nan 0.000 0.215 124 P C -1.416 175.831 177.300 -0.088 0.000 1.163 124 P CA 1.554 64.622 63.100 -0.053 0.000 0.894 124 P CB -1.205 30.489 31.700 -0.011 0.000 0.791 125 P HA -0.067 nan 4.420 nan 0.000 0.221 125 P C 1.559 178.789 177.300 -0.117 0.000 1.150 125 P CA 0.936 63.990 63.100 -0.076 0.000 0.800 125 P CB -0.376 31.292 31.700 -0.053 0.000 0.787 126 V N -0.090 119.706 119.914 -0.197 0.000 2.488 126 V HA -0.202 3.916 4.120 -0.003 0.000 0.246 126 V C 2.736 178.620 176.094 -0.349 0.000 1.046 126 V CA 1.605 63.761 62.300 -0.241 0.000 1.053 126 V CB -1.075 30.581 31.823 -0.279 0.000 0.679 126 V HN 0.174 nan 8.190 nan 0.000 0.458 127 Q N 0.358 119.813 119.800 -0.576 0.000 2.050 127 Q HA -0.220 4.118 4.340 -0.003 0.000 0.202 127 Q C 2.256 178.237 176.000 -0.032 0.000 0.980 127 Q CA 2.077 57.636 55.803 -0.407 0.000 0.840 127 Q CB -0.278 28.344 28.738 -0.194 0.000 0.898 127 Q HN 0.597 nan 8.270 nan 0.000 0.424 128 A N 0.880 123.673 122.820 -0.046 0.000 1.940 128 A HA -0.167 4.151 4.320 -0.003 0.000 0.219 128 A C 2.275 179.863 177.584 0.006 0.000 1.176 128 A CA 1.855 53.894 52.037 0.002 0.000 0.631 128 A CB -0.955 18.039 19.000 -0.009 0.000 0.814 128 A HN 0.592 nan 8.150 nan 0.000 0.446 129 A N -1.502 121.302 122.820 -0.028 0.000 1.855 129 A HA -0.065 4.253 4.320 -0.003 0.000 0.215 129 A C 2.089 179.630 177.584 -0.071 0.000 1.191 129 A CA 1.525 53.515 52.037 -0.079 0.000 0.613 129 A CB -0.859 18.057 19.000 -0.141 0.000 0.829 129 A HN 0.554 nan 8.150 nan 0.000 0.442 130 Y N 0.363 120.677 120.300 0.023 0.000 2.274 130 Y HA -0.225 4.323 4.550 -0.003 0.000 0.290 130 Y C 2.861 178.835 175.900 0.123 0.000 1.145 130 Y CA 1.737 59.912 58.100 0.126 0.000 1.203 130 Y CB -0.085 38.550 38.460 0.293 0.000 0.984 130 Y HN 0.320 nan 8.280 nan 0.000 0.533 131 Q N 0.484 120.418 119.800 0.224 0.000 2.050 131 Q HA -0.206 4.132 4.340 -0.003 0.000 0.202 131 Q C 2.090 178.150 176.000 0.099 0.000 0.980 131 Q CA 1.533 57.430 55.803 0.158 0.000 0.840 131 Q CB -0.368 28.441 28.738 0.118 0.000 0.898 131 Q HN 0.490 nan 8.270 nan 0.000 0.424 132 K N -0.085 120.347 120.400 0.054 0.000 2.097 132 K HA -0.088 4.230 4.320 -0.003 0.000 0.206 132 K C 2.205 178.805 176.600 -0.001 0.000 1.049 132 K CA 1.148 57.445 56.287 0.018 0.000 0.933 132 K CB -0.040 32.452 32.500 -0.012 0.000 0.717 132 K HN -0.017 nan 8.250 nan 0.000 0.442 133 V N 1.219 121.123 119.914 -0.017 0.000 2.307 133 V HA -0.221 3.898 4.120 -0.003 0.000 0.245 133 V C 2.341 178.453 176.094 0.029 0.000 1.045 133 V CA 1.879 64.147 62.300 -0.053 0.000 1.024 133 V CB -0.444 31.281 31.823 -0.162 0.000 0.651 133 V HN 0.253 nan 8.190 nan 0.000 0.449 134 V N -0.678 119.328 119.914 0.154 0.000 2.490 134 V HA -0.126 3.992 4.120 -0.003 0.000 0.250 134 V C 2.428 178.579 176.094 0.095 0.000 1.061 134 V CA 1.887 64.307 62.300 0.200 0.000 1.064 134 V CB -1.312 30.651 31.823 0.233 0.000 0.670 134 V HN 0.377 nan 8.190 nan 0.000 0.461 135 A N 1.462 124.321 122.820 0.066 0.000 1.873 135 A HA 0.103 4.422 4.320 -0.003 0.000 0.215 135 A C 2.432 180.018 177.584 0.004 0.000 1.186 135 A CA 1.854 53.913 52.037 0.037 0.000 0.616 135 A CB -1.555 17.468 19.000 0.038 0.000 0.823 135 A HN 0.691 nan 8.150 nan 0.000 0.442 136 G N -0.453 108.338 108.800 -0.014 0.000 2.440 136 G HA2 -0.152 3.807 3.960 -0.003 0.000 0.218 136 G HA3 -0.152 3.807 3.960 -0.003 0.000 0.218 136 G C 1.511 176.365 174.900 -0.077 0.000 1.154 136 G CA 1.372 46.448 45.100 -0.040 0.000 0.767 136 G HN 0.324 nan 8.290 nan 0.000 0.552 137 V N 1.479 121.323 119.914 -0.116 0.000 2.358 137 V HA -0.099 4.019 4.120 -0.003 0.000 0.246 137 V C 3.324 179.238 176.094 -0.300 0.000 1.047 137 V CA 1.950 64.088 62.300 -0.270 0.000 1.035 137 V CB -0.852 30.783 31.823 -0.312 0.000 0.658 137 V HN 0.481 nan 8.190 nan 0.000 0.452 138 A N 0.387 123.128 122.820 -0.131 0.000 1.908 138 A HA -0.287 4.031 4.320 -0.003 0.000 0.218 138 A C 2.040 179.600 177.584 -0.040 0.000 1.181 138 A CA 2.375 54.376 52.037 -0.060 0.000 0.627 138 A CB -0.884 18.156 19.000 0.065 0.000 0.818 138 A HN 0.705 nan 8.150 nan 0.000 0.445 139 N N -0.006 118.678 118.700 -0.027 0.000 2.120 139 N HA -0.069 4.670 4.740 -0.003 0.000 0.188 139 N C 1.955 177.482 175.510 0.028 0.000 1.024 139 N CA 1.023 54.080 53.050 0.012 0.000 0.852 139 N CB -0.252 38.242 38.487 0.012 0.000 1.003 139 N HN 0.502 nan 8.380 nan 0.000 0.424 140 A N 1.102 123.899 122.820 -0.037 0.000 1.930 140 A HA -0.049 4.270 4.320 -0.003 0.000 0.217 140 A C 2.069 179.705 177.584 0.086 0.000 1.175 140 A CA 0.945 52.986 52.037 0.006 0.000 0.627 140 A CB -0.580 18.437 19.000 0.028 0.000 0.815 140 A HN 0.203 nan 8.150 nan 0.000 0.443 141 L N -1.217 119.890 121.223 -0.194 0.000 2.376 141 L HA -0.072 4.267 4.340 -0.003 0.000 0.219 141 L C 2.567 179.486 176.870 0.082 0.000 1.133 141 L CA 0.737 55.391 54.840 -0.310 0.000 0.816 141 L CB -0.133 41.245 42.059 -1.135 0.000 0.933 141 L HN 0.453 nan 8.230 nan 0.000 0.449 142 A N -1.231 121.687 122.820 0.163 0.000 2.303 142 A HA -0.072 4.246 4.320 -0.003 0.000 0.217 142 A C 1.860 179.623 177.584 0.299 0.000 1.205 142 A CA 0.372 52.534 52.037 0.208 0.000 0.875 142 A CB -0.606 18.412 19.000 0.030 0.000 0.910 142 A HN 0.621 nan 8.150 nan 0.000 0.501 143 H N -0.233 118.941 119.070 0.174 0.000 2.422 143 H HA 0.009 4.563 4.556 -0.003 0.000 0.298 143 H C 1.079 176.520 175.328 0.188 0.000 1.098 143 H CA 1.869 58.005 56.048 0.146 0.000 1.315 143 H CB 0.105 29.922 29.762 0.092 0.000 1.382 143 H HN 0.144 nan 8.280 nan 0.000 0.523 144 K N 0.574 120.788 120.400 -0.310 0.000 2.417 144 K HA 0.047 4.365 4.320 -0.003 0.000 0.196 144 K C -0.645 176.011 176.600 0.092 0.000 1.023 144 K CA -0.184 55.968 56.287 -0.224 0.000 1.122 144 K CB -0.050 32.272 32.500 -0.298 0.000 0.850 144 K HN 0.402 nan 8.250 nan 0.000 0.521 145 Y N 1.269 121.600 120.300 0.052 0.000 2.379 145 Y HA 0.002 4.550 4.550 -0.003 0.000 0.337 145 Y C 1.146 177.123 175.900 0.129 0.000 1.238 145 Y CA 0.140 58.289 58.100 0.081 0.000 1.405 145 Y CB 0.591 39.083 38.460 0.053 0.000 1.310 145 Y HN 0.289 nan 8.280 nan 0.000 0.569 146 H N 0.000 119.147 119.070 0.128 0.000 2.539 146 H HA 0.000 4.555 4.556 -0.002 0.000 0.296 146 H CA 0.000 56.094 56.048 0.077 0.000 1.023 146 H CB 0.000 29.778 29.762 0.026 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496