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 1cls_1_D DATA FIRST_RESID 1 DATA SEQUENCE VHLTPEEKSA 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.090 176.094 -0.007 0.000 1.182 1 V CA 0.000 62.287 62.300 -0.022 0.000 1.235 1 V CB 0.000 31.796 31.823 -0.044 0.000 1.184 2 H N 3.386 122.424 119.070 -0.053 0.000 2.705 2 H HA 0.718 5.280 4.556 0.011 0.000 0.291 2 H C -1.439 173.857 175.328 -0.053 0.000 1.085 2 H CA -0.059 55.959 56.048 -0.049 0.000 1.357 2 H CB 1.072 30.811 29.762 -0.038 0.000 1.419 2 H HN 0.656 nan 8.280 nan 0.000 0.462 3 L N 3.791 124.781 121.223 -0.389 0.000 2.323 3 L HA 0.246 4.593 4.340 0.011 0.000 0.265 3 L C 0.744 177.363 176.870 -0.419 0.000 1.012 3 L CA -1.012 53.661 54.840 -0.278 0.000 0.820 3 L CB 2.271 44.215 42.059 -0.193 0.000 1.334 3 L HN 0.635 nan 8.230 nan 0.000 0.427 4 T N -2.177 112.243 114.554 -0.223 0.000 2.868 4 T HA 0.230 4.587 4.350 0.011 0.000 0.292 4 T C -1.984 172.636 174.700 -0.134 0.000 1.028 4 T CA -1.533 60.474 62.100 -0.156 0.000 1.059 4 T CB 1.213 70.052 68.868 -0.049 0.000 0.991 4 T HN 0.322 nan 8.240 nan 0.000 0.531 5 P HA -0.195 nan 4.420 nan 0.000 0.216 5 P C 1.631 178.893 177.300 -0.063 0.000 1.154 5 P CA 1.259 64.312 63.100 -0.079 0.000 0.865 5 P CB 0.055 31.724 31.700 -0.052 0.000 0.789 6 E N 0.244 120.413 120.200 -0.052 0.000 2.072 6 E HA -0.193 4.164 4.350 0.011 0.000 0.191 6 E C 1.855 178.426 176.600 -0.049 0.000 0.985 6 E CA 1.279 57.655 56.400 -0.040 0.000 0.801 6 E CB -1.027 28.656 29.700 -0.028 0.000 0.750 6 E HN 0.426 nan 8.360 nan 0.000 0.452 7 E N 1.379 121.540 120.200 -0.065 0.000 2.051 7 E HA -0.155 4.202 4.350 0.011 0.000 0.192 7 E C 2.194 178.732 176.600 -0.103 0.000 0.991 7 E CA 1.081 57.433 56.400 -0.080 0.000 0.799 7 E CB -0.139 29.507 29.700 -0.090 0.000 0.748 7 E HN 0.169 nan 8.360 nan 0.000 0.449 8 K N 0.800 121.131 120.400 -0.115 0.000 2.044 8 K HA -0.197 4.130 4.320 0.011 0.000 0.210 8 K C 2.367 178.920 176.600 -0.079 0.000 1.049 8 K CA 1.599 57.814 56.287 -0.120 0.000 0.927 8 K CB -0.186 32.242 32.500 -0.119 0.000 0.713 8 K HN -0.035 nan 8.250 nan 0.000 0.443 9 S N -0.436 115.231 115.700 -0.055 0.000 2.423 9 S HA -0.070 4.407 4.470 0.011 0.000 0.231 9 S C 1.794 176.392 174.600 -0.004 0.000 1.014 9 S CA 1.065 59.249 58.200 -0.026 0.000 0.965 9 S CB -0.191 62.995 63.200 -0.023 0.000 0.785 9 S HN 0.492 nan 8.310 nan 0.000 0.495 10 A N 0.578 123.392 122.820 -0.010 0.000 1.872 10 A HA 0.040 4.367 4.320 0.011 0.000 0.214 10 A C 2.297 179.941 177.584 0.101 0.000 1.187 10 A CA 1.536 53.591 52.037 0.030 0.000 0.614 10 A CB -0.976 18.033 19.000 0.015 0.000 0.826 10 A HN 0.404 nan 8.150 nan 0.000 0.442 11 V N -0.408 119.510 119.914 0.008 0.000 2.295 11 V HA -0.223 3.904 4.120 0.011 0.000 0.246 11 V C 2.783 178.953 176.094 0.127 0.000 1.049 11 V CA 2.538 64.793 62.300 -0.076 0.000 1.024 11 V CB -1.135 30.435 31.823 -0.421 0.000 0.648 11 V HN 0.599 nan 8.190 nan 0.000 0.447 12 T N 0.288 114.876 114.554 0.057 0.000 2.652 12 T HA -0.197 4.160 4.350 0.011 0.000 0.267 12 T C 2.002 176.804 174.700 0.170 0.000 1.039 12 T CA 1.855 64.022 62.100 0.113 0.000 1.153 12 T CB -0.465 68.425 68.868 0.037 0.000 0.863 12 T HN 0.566 nan 8.240 nan 0.000 0.428 13 A N 0.642 123.530 122.820 0.113 0.000 1.972 13 A HA 0.016 4.343 4.320 0.011 0.000 0.219 13 A C 2.223 179.861 177.584 0.091 0.000 1.169 13 A CA 1.189 53.278 52.037 0.088 0.000 0.635 13 A CB -0.683 18.346 19.000 0.047 0.000 0.810 13 A HN 0.431 nan 8.150 nan 0.000 0.446 14 L N -1.544 119.761 121.223 0.137 0.000 2.072 14 L HA -0.052 4.294 4.340 0.011 0.000 0.205 14 L C 2.232 179.178 176.870 0.127 0.000 1.079 14 L CA 1.514 56.367 54.840 0.022 0.000 0.752 14 L CB -0.419 41.673 42.059 0.055 0.000 0.906 14 L HN 0.678 nan 8.230 nan 0.000 0.436 15 W N 0.218 121.602 121.300 0.139 0.000 2.465 15 W HA -0.077 4.589 4.660 0.010 0.000 0.268 15 W C 1.834 178.431 176.519 0.129 0.000 1.242 15 W CA 0.942 58.398 57.345 0.185 0.000 1.248 15 W CB -0.163 29.446 29.460 0.248 0.000 1.118 15 W HN 0.391 nan 8.180 nan 0.000 0.587 16 G N 0.659 109.584 108.800 0.208 0.000 2.498 16 G HA2 -0.262 3.705 3.960 0.011 0.000 0.219 16 G HA3 -0.262 3.705 3.960 0.011 0.000 0.219 16 G C 1.431 176.356 174.900 0.042 0.000 1.119 16 G CA 0.565 45.730 45.100 0.107 0.000 0.766 16 G HN 0.261 nan 8.290 nan 0.000 0.552 17 K N -0.318 120.108 120.400 0.042 0.000 2.358 17 K HA 0.227 4.554 4.320 0.011 0.000 0.197 17 K C -0.013 176.669 176.600 0.138 0.000 1.025 17 K CA -0.248 56.107 56.287 0.113 0.000 1.104 17 K CB 1.238 33.838 32.500 0.166 0.000 0.855 17 K HN 0.108 nan 8.250 nan 0.000 0.531 18 V N 3.033 122.896 119.914 -0.085 0.000 2.488 18 V HA 0.030 4.157 4.120 0.011 0.000 0.277 18 V C 0.068 175.979 176.094 -0.306 0.000 1.046 18 V CA -0.816 61.317 62.300 -0.278 0.000 0.986 18 V CB 0.880 32.179 31.823 -0.873 0.000 0.989 18 V HN 0.218 nan 8.190 nan 0.000 0.475 19 N N 4.894 123.444 118.700 -0.250 0.000 2.439 19 N HA 0.103 4.850 4.740 0.011 0.000 0.243 19 N C 0.750 176.118 175.510 -0.237 0.000 1.088 19 N CA -0.007 52.924 53.050 -0.199 0.000 0.940 19 N CB 1.417 39.806 38.487 -0.164 0.000 1.180 19 N HN 0.370 nan 8.380 nan 0.000 0.505 20 V N 3.122 122.914 119.914 -0.203 0.000 2.469 20 V HA -0.244 3.882 4.120 0.011 0.000 0.251 20 V C 1.283 177.322 176.094 -0.091 0.000 1.064 20 V CA 1.798 64.013 62.300 -0.143 0.000 1.066 20 V CB -0.538 31.278 31.823 -0.013 0.000 0.667 20 V HN 0.595 nan 8.190 nan 0.000 0.461 21 D N 0.247 120.599 120.400 -0.080 0.000 2.097 21 D HA -0.214 4.432 4.640 0.011 0.000 0.195 21 D C 2.232 178.479 176.300 -0.089 0.000 0.989 21 D CA 1.702 55.665 54.000 -0.062 0.000 0.827 21 D CB -0.128 40.641 40.800 -0.051 0.000 0.966 21 D HN 0.786 nan 8.370 nan 0.000 0.456 22 E N 0.293 120.415 120.200 -0.131 0.000 2.122 22 E HA -0.074 4.282 4.350 0.011 0.000 0.190 22 E C 1.860 178.350 176.600 -0.184 0.000 0.977 22 E CA 0.667 56.975 56.400 -0.153 0.000 0.820 22 E CB -0.106 29.492 29.700 -0.169 0.000 0.770 22 E HN 0.090 nan 8.360 nan 0.000 0.462 23 V N 1.475 121.250 119.914 -0.231 0.000 2.488 23 V HA -0.060 4.066 4.120 0.011 0.000 0.246 23 V C 2.454 178.463 176.094 -0.142 0.000 1.046 23 V CA 1.736 63.895 62.300 -0.235 0.000 1.053 23 V CB -0.459 31.175 31.823 -0.314 0.000 0.679 23 V HN 0.541 nan 8.190 nan 0.000 0.458 24 G N 0.220 108.956 108.800 -0.105 0.000 2.408 24 G HA2 -0.131 3.835 3.960 0.011 0.000 0.217 24 G HA3 -0.131 3.835 3.960 0.011 0.000 0.217 24 G C 1.632 176.497 174.900 -0.058 0.000 1.150 24 G CA 0.907 45.971 45.100 -0.060 0.000 0.776 24 G HN 0.558 nan 8.290 nan 0.000 0.542 25 G N 0.257 109.019 108.800 -0.064 0.000 2.421 25 G HA2 -0.156 3.810 3.960 0.011 0.000 0.216 25 G HA3 -0.156 3.810 3.960 0.011 0.000 0.216 25 G C 1.644 176.508 174.900 -0.060 0.000 1.171 25 G CA 1.044 46.111 45.100 -0.054 0.000 0.775 25 G HN 0.386 nan 8.290 nan 0.000 0.543 26 E N 0.530 120.683 120.200 -0.078 0.000 2.072 26 E HA -0.007 4.350 4.350 0.011 0.000 0.190 26 E C 2.980 179.541 176.600 -0.066 0.000 0.982 26 E CA 0.814 57.172 56.400 -0.071 0.000 0.803 26 E CB -0.201 29.450 29.700 -0.081 0.000 0.755 26 E HN 0.310 nan 8.360 nan 0.000 0.453 27 A N 1.358 124.136 122.820 -0.070 0.000 1.851 27 A HA -0.203 4.123 4.320 0.011 0.000 0.216 27 A C 2.265 179.827 177.584 -0.036 0.000 1.195 27 A CA 1.427 53.431 52.037 -0.056 0.000 0.622 27 A CB -0.865 18.096 19.000 -0.066 0.000 0.831 27 A HN 0.260 nan 8.150 nan 0.000 0.444 28 L N -0.085 121.118 121.223 -0.034 0.000 2.042 28 L HA -0.064 4.283 4.340 0.011 0.000 0.210 28 L C 2.509 179.350 176.870 -0.048 0.000 1.076 28 L CA 2.254 57.077 54.840 -0.029 0.000 0.749 28 L CB -0.832 41.213 42.059 -0.023 0.000 0.893 28 L HN 0.362 nan 8.230 nan 0.000 0.432 29 G N -1.287 107.483 108.800 -0.051 0.000 2.422 29 G HA2 -0.246 3.720 3.960 0.011 0.000 0.218 29 G HA3 -0.246 3.720 3.960 0.011 0.000 0.218 29 G C 1.773 176.633 174.900 -0.066 0.000 1.146 29 G CA 0.671 45.738 45.100 -0.055 0.000 0.769 29 G HN 0.344 nan 8.290 nan 0.000 0.547 30 R N -0.683 119.775 120.500 -0.070 0.000 2.115 30 R HA 0.081 4.427 4.340 0.011 0.000 0.226 30 R C 2.458 178.696 176.300 -0.103 0.000 1.100 30 R CA 0.785 56.826 56.100 -0.097 0.000 0.980 30 R CB -0.381 29.861 30.300 -0.097 0.000 0.875 30 R HN 0.385 nan 8.270 nan 0.000 0.445 31 L N 0.645 121.843 121.223 -0.042 0.000 2.042 31 L HA -0.174 4.173 4.340 0.011 0.000 0.210 31 L C 1.661 178.507 176.870 -0.040 0.000 1.076 31 L CA 1.729 56.580 54.840 0.019 0.000 0.749 31 L CB -0.229 41.876 42.059 0.077 0.000 0.893 31 L HN 0.091 nan 8.230 nan 0.000 0.432 32 L N -1.453 119.739 121.223 -0.052 0.000 2.395 32 L HA -0.000 4.346 4.340 0.011 0.000 0.218 32 L C 2.169 178.982 176.870 -0.095 0.000 1.130 32 L CA 0.920 55.727 54.840 -0.054 0.000 0.826 32 L CB -0.494 41.544 42.059 -0.036 0.000 0.941 32 L HN 0.128 nan 8.230 nan 0.000 0.451 33 V N -2.169 117.670 119.914 -0.125 0.000 2.500 33 V HA -0.082 4.045 4.120 0.011 0.000 0.243 33 V C 2.229 178.188 176.094 -0.224 0.000 1.039 33 V CA 0.867 63.084 62.300 -0.139 0.000 1.053 33 V CB 0.162 31.912 31.823 -0.122 0.000 0.695 33 V HN 0.138 nan 8.190 nan 0.000 0.463 34 V N -1.333 118.371 119.914 -0.351 0.000 2.407 34 V HA -0.085 4.042 4.120 0.011 0.000 0.245 34 V C 0.696 176.283 176.094 -0.844 0.000 1.041 34 V CA 1.308 63.233 62.300 -0.625 0.000 1.040 34 V CB -0.470 30.844 31.823 -0.847 0.000 0.671 34 V HN 0.595 nan 8.190 nan 0.000 0.455 35 Y N 0.085 120.138 120.300 -0.411 0.000 2.863 35 Y HA 0.404 4.960 4.550 0.010 0.000 0.348 35 Y C -1.796 173.564 175.900 -0.900 0.000 1.028 35 Y CA -3.117 54.401 58.100 -0.971 0.000 1.213 35 Y CB 0.430 38.233 38.460 -1.095 0.000 1.120 35 Y HN 0.158 nan 8.280 nan 0.000 0.598 36 P HA -0.189 nan 4.420 nan 0.000 0.219 36 P C 1.218 178.506 177.300 -0.019 0.000 1.146 36 P CA 1.525 64.554 63.100 -0.118 0.000 0.808 36 P CB -0.079 31.621 31.700 -0.000 0.000 0.779 37 W N 0.811 122.165 121.300 0.090 0.000 2.421 37 W HA -0.108 4.558 4.660 0.010 0.000 0.270 37 W C 1.520 178.066 176.519 0.046 0.000 1.233 37 W CA 1.474 58.843 57.345 0.040 0.000 1.226 37 W CB -2.552 26.927 29.460 0.032 0.000 1.121 37 W HN -0.037 nan 8.180 nan 0.000 0.579 38 T N -1.654 112.841 114.554 -0.099 0.000 3.072 38 T HA -0.120 4.236 4.350 0.011 0.000 0.266 38 T C 1.473 176.306 174.700 0.222 0.000 1.127 38 T CA 1.236 63.419 62.100 0.139 0.000 1.107 38 T CB -0.510 68.418 68.868 0.100 0.000 0.910 38 T HN 0.451 nan 8.240 nan 0.000 0.513 39 Q N 1.095 120.969 119.800 0.123 0.000 2.439 39 Q HA -0.072 4.274 4.340 0.011 0.000 0.211 39 Q C 2.488 178.498 176.000 0.018 0.000 0.978 39 Q CA 0.881 56.778 55.803 0.156 0.000 0.897 39 Q CB -0.341 28.449 28.738 0.086 0.000 0.956 39 Q HN 0.749 nan 8.270 nan 0.000 0.483 40 R N 0.090 120.490 120.500 -0.167 0.000 2.159 40 R HA -0.148 4.198 4.340 0.011 0.000 0.237 40 R C 0.736 176.680 176.300 -0.593 0.000 1.131 40 R CA 1.407 57.264 56.100 -0.405 0.000 0.982 40 R CB -0.307 29.657 30.300 -0.560 0.000 0.868 40 R HN 0.195 nan 8.270 nan 0.000 0.453 41 F N -0.472 119.282 119.950 -0.328 0.000 2.693 41 F HA 0.288 4.820 4.527 0.009 0.000 0.303 41 F C 0.100 175.244 175.800 -1.093 0.000 1.097 41 F CA -0.229 57.351 58.000 -0.700 0.000 1.330 41 F CB 0.447 38.894 39.000 -0.922 0.000 1.067 41 F HN -0.111 nan 8.300 nan 0.000 0.565 42 F N -1.043 118.785 119.950 -0.204 0.000 2.733 42 F HA 0.278 4.811 4.527 0.010 0.000 0.380 42 F C 1.336 176.990 175.800 -0.244 0.000 1.324 42 F CA -0.748 56.945 58.000 -0.512 0.000 1.178 42 F CB -0.098 38.478 39.000 -0.706 0.000 1.093 42 F HN -0.233 nan 8.300 nan 0.000 0.512 43 E N 0.855 121.041 120.200 -0.025 0.000 2.160 43 E HA -0.161 4.196 4.350 0.011 0.000 0.195 43 E C 1.986 178.651 176.600 0.108 0.000 0.991 43 E CA 1.624 58.045 56.400 0.035 0.000 0.810 43 E CB 0.057 29.756 29.700 -0.002 0.000 0.742 43 E HN 0.246 nan 8.360 nan 0.000 0.466 44 S N -0.725 115.065 115.700 0.150 0.000 2.763 44 S HA 0.083 4.559 4.470 0.011 0.000 0.237 44 S C 0.585 175.424 174.600 0.397 0.000 0.966 44 S CA -0.360 57.974 58.200 0.223 0.000 1.017 44 S CB -0.209 63.105 63.200 0.190 0.000 0.780 44 S HN 0.057 nan 8.310 nan 0.000 0.476 45 F N 1.973 121.973 119.950 0.082 0.000 2.678 45 F HA 0.513 5.044 4.527 0.007 0.000 0.305 45 F C 1.581 177.403 175.800 0.037 0.000 1.090 45 F CA -0.348 57.691 58.000 0.066 0.000 1.272 45 F CB 0.361 39.410 39.000 0.082 0.000 1.060 45 F HN 0.550 nan 8.300 nan 0.000 0.576 46 G N 0.151 109.068 108.800 0.195 0.000 2.352 46 G HA2 -0.133 3.834 3.960 0.011 0.000 0.324 46 G HA3 -0.133 3.834 3.960 0.011 0.000 0.324 46 G C -1.397 173.559 174.900 0.093 0.000 1.249 46 G CA -0.820 44.342 45.100 0.103 0.000 1.053 46 G HN 0.006 nan 8.290 nan 0.000 0.492 47 D N 0.544 120.980 120.400 0.060 0.000 2.325 47 D HA 0.529 5.175 4.640 0.011 0.000 0.251 47 D C 1.066 177.394 176.300 0.048 0.000 1.196 47 D CA -0.076 53.952 54.000 0.045 0.000 0.866 47 D CB 0.463 41.279 40.800 0.027 0.000 1.101 47 D HN 0.435 nan 8.370 nan 0.000 0.476 48 L N 3.164 124.417 121.223 0.050 0.000 3.289 48 L HA 0.101 4.447 4.340 0.011 0.000 0.291 48 L C 1.565 178.451 176.870 0.026 0.000 1.279 48 L CA -0.137 54.729 54.840 0.044 0.000 1.025 48 L CB 0.279 42.378 42.059 0.066 0.000 1.413 48 L HN 0.359 nan 8.230 nan 0.000 0.593 49 S N -1.822 113.890 115.700 0.020 0.000 2.439 49 S HA 0.035 4.512 4.470 0.011 0.000 0.224 49 S C 0.999 175.601 174.600 0.004 0.000 1.029 49 S CA 0.499 58.707 58.200 0.014 0.000 0.946 49 S CB -0.122 63.087 63.200 0.014 0.000 0.797 49 S HN 0.412 nan 8.310 nan 0.000 0.504 50 T N -2.012 112.541 114.554 -0.000 0.000 2.930 50 T HA 0.594 4.950 4.350 0.011 0.000 0.290 50 T C -2.631 172.059 174.700 -0.016 0.000 1.052 50 T CA -1.951 60.144 62.100 -0.009 0.000 1.017 50 T CB 1.433 70.296 68.868 -0.008 0.000 1.137 50 T HN -0.237 nan 8.240 nan 0.000 0.511 51 P HA -0.101 nan 4.420 nan 0.000 0.216 51 P C 1.135 178.417 177.300 -0.029 0.000 1.153 51 P CA 1.115 64.194 63.100 -0.036 0.000 0.858 51 P CB 0.037 31.712 31.700 -0.043 0.000 0.789 52 D N -0.663 119.723 120.400 -0.023 0.000 2.097 52 D HA -0.153 4.493 4.640 0.011 0.000 0.195 52 D C 1.967 178.258 176.300 -0.015 0.000 0.989 52 D CA 1.625 55.613 54.000 -0.020 0.000 0.827 52 D CB -0.460 40.331 40.800 -0.016 0.000 0.966 52 D HN 0.065 nan 8.370 nan 0.000 0.456 53 A N 1.188 124.002 122.820 -0.010 0.000 1.865 53 A HA -0.171 4.156 4.320 0.011 0.000 0.217 53 A C 2.625 180.208 177.584 -0.002 0.000 1.191 53 A CA 1.497 53.532 52.037 -0.003 0.000 0.623 53 A CB -0.989 18.013 19.000 0.003 0.000 0.826 53 A HN 0.129 nan 8.150 nan 0.000 0.444 54 V N 0.031 119.942 119.914 -0.004 0.000 2.332 54 V HA -0.323 3.804 4.120 0.011 0.000 0.248 54 V C 2.730 178.816 176.094 -0.014 0.000 1.055 54 V CA 2.189 64.487 62.300 -0.003 0.000 1.038 54 V CB -0.686 31.127 31.823 -0.015 0.000 0.651 54 V HN 0.518 nan 8.190 nan 0.000 0.450 55 M N 0.274 119.860 119.600 -0.023 0.000 2.123 55 M HA 0.005 4.492 4.480 0.011 0.000 0.263 55 M C 2.286 178.570 176.300 -0.026 0.000 1.069 55 M CA 2.034 57.316 55.300 -0.029 0.000 1.133 55 M CB -1.802 30.778 32.600 -0.033 0.000 1.356 55 M HN 0.417 nan 8.290 nan 0.000 0.415 56 G N 0.507 109.294 108.800 -0.022 0.000 2.744 56 G HA2 -0.127 3.839 3.960 0.011 0.000 0.211 56 G HA3 -0.127 3.839 3.960 0.011 0.000 0.211 56 G C 0.722 175.607 174.900 -0.025 0.000 1.143 56 G CA -0.131 44.955 45.100 -0.023 0.000 0.788 56 G HN 0.424 nan 8.290 nan 0.000 0.534 57 N N 1.418 120.106 118.700 -0.020 0.000 2.440 57 N HA 0.056 4.802 4.740 0.011 0.000 0.265 57 N C -0.977 174.504 175.510 -0.049 0.000 1.239 57 N CA -1.569 51.466 53.050 -0.026 0.000 0.909 57 N CB 1.948 40.434 38.487 -0.002 0.000 1.066 57 N HN 0.004 nan 8.380 nan 0.000 0.474 58 P HA -0.094 nan 4.420 nan 0.000 0.221 58 P C 0.636 177.858 177.300 -0.131 0.000 1.150 58 P CA 1.229 64.282 63.100 -0.080 0.000 0.800 58 P CB 0.501 32.160 31.700 -0.069 0.000 0.787 59 K N -0.304 119.964 120.400 -0.219 0.000 2.103 59 K HA -0.012 4.314 4.320 0.011 0.000 0.204 59 K C 2.130 178.485 176.600 -0.408 0.000 1.052 59 K CA 0.775 56.782 56.287 -0.468 0.000 0.945 59 K CB -0.483 31.526 32.500 -0.819 0.000 0.722 59 K HN -0.046 nan 8.250 nan 0.000 0.443 60 V N 2.102 121.927 119.914 -0.149 0.000 2.261 60 V HA -0.290 3.837 4.120 0.011 0.000 0.246 60 V C 2.021 178.130 176.094 0.025 0.000 1.047 60 V CA 1.786 64.116 62.300 0.051 0.000 1.015 60 V CB -0.386 31.456 31.823 0.032 0.000 0.642 60 V HN 0.299 nan 8.190 nan 0.000 0.446 61 K N 0.400 120.785 120.400 -0.025 0.000 2.032 61 K HA -0.152 4.175 4.320 0.011 0.000 0.209 61 K C 2.320 178.914 176.600 -0.009 0.000 1.048 61 K CA 1.580 57.852 56.287 -0.024 0.000 0.927 61 K CB -0.498 31.979 32.500 -0.038 0.000 0.712 61 K HN 0.468 nan 8.250 nan 0.000 0.441 62 A N 1.094 123.900 122.820 -0.023 0.000 1.933 62 A HA -0.226 4.101 4.320 0.011 0.000 0.218 62 A C 1.986 179.617 177.584 0.079 0.000 1.175 62 A CA 1.804 53.844 52.037 0.004 0.000 0.628 62 A CB -0.699 18.284 19.000 -0.028 0.000 0.814 62 A HN 0.346 nan 8.150 nan 0.000 0.444 63 H N -0.324 118.755 119.070 0.015 0.000 2.326 63 H HA 0.005 4.568 4.556 0.012 0.000 0.301 63 H C 2.252 177.645 175.328 0.109 0.000 1.081 63 H CA 1.730 57.854 56.048 0.127 0.000 1.334 63 H CB -0.740 29.189 29.762 0.278 0.000 1.385 63 H HN 0.324 nan 8.280 nan 0.000 0.504 64 G N 0.558 109.357 108.800 -0.001 0.000 2.469 64 G HA2 -0.362 3.605 3.960 0.011 0.000 0.220 64 G HA3 -0.362 3.605 3.960 0.011 0.000 0.220 64 G C 1.740 176.613 174.900 -0.046 0.000 1.136 64 G CA 1.040 46.106 45.100 -0.056 0.000 0.759 64 G HN 0.469 nan 8.290 nan 0.000 0.562 65 K N 0.501 120.891 120.400 -0.018 0.000 2.057 65 K HA -0.043 4.283 4.320 0.011 0.000 0.206 65 K C 2.480 179.094 176.600 0.023 0.000 1.050 65 K CA 1.162 57.451 56.287 0.004 0.000 0.935 65 K CB -0.193 32.312 32.500 0.007 0.000 0.715 65 K HN 0.214 nan 8.250 nan 0.000 0.439 66 K N 0.373 120.776 120.400 0.005 0.000 2.009 66 K HA -0.136 4.191 4.320 0.011 0.000 0.210 66 K C 2.081 178.699 176.600 0.029 0.000 1.049 66 K CA 1.706 58.009 56.287 0.026 0.000 0.929 66 K CB -0.231 32.288 32.500 0.033 0.000 0.714 66 K HN -0.004 nan 8.250 nan 0.000 0.440 67 V N 1.437 121.308 119.914 -0.072 0.000 2.287 67 V HA -0.240 3.887 4.120 0.011 0.000 0.248 67 V C 2.164 178.339 176.094 0.135 0.000 1.053 67 V CA 1.603 63.905 62.300 0.003 0.000 1.027 67 V CB -0.333 31.437 31.823 -0.088 0.000 0.646 67 V HN 0.224 nan 8.190 nan 0.000 0.447 68 L N 0.543 121.844 121.223 0.131 0.000 2.395 68 L HA 0.137 4.484 4.340 0.011 0.000 0.218 68 L C 2.290 179.393 176.870 0.389 0.000 1.130 68 L CA 1.572 56.576 54.840 0.273 0.000 0.826 68 L CB -0.880 41.305 42.059 0.210 0.000 0.941 68 L HN 0.322 nan 8.230 nan 0.000 0.451 69 G N -1.330 107.617 108.800 0.245 0.000 2.403 69 G HA2 -0.151 3.816 3.960 0.011 0.000 0.216 69 G HA3 -0.151 3.816 3.960 0.011 0.000 0.216 69 G C 1.663 176.702 174.900 0.232 0.000 1.154 69 G CA 0.660 45.898 45.100 0.229 0.000 0.784 69 G HN 0.447 nan 8.290 nan 0.000 0.538 70 A N 0.474 123.432 122.820 0.230 0.000 1.897 70 A HA 0.158 4.485 4.320 0.011 0.000 0.215 70 A C 2.116 179.894 177.584 0.323 0.000 1.181 70 A CA 1.281 53.447 52.037 0.216 0.000 0.620 70 A CB -0.569 18.580 19.000 0.249 0.000 0.821 70 A HN 0.344 nan 8.150 nan 0.000 0.443 71 F N 1.625 121.715 119.950 0.234 0.000 2.120 71 F HA -0.233 4.300 4.527 0.010 0.000 0.300 71 F C 2.515 178.358 175.800 0.071 0.000 1.095 71 F CA 2.038 60.144 58.000 0.177 0.000 1.249 71 F CB -0.250 38.801 39.000 0.085 0.000 0.995 71 F HN 0.206 nan 8.300 nan 0.000 0.480 72 S N 0.007 115.927 115.700 0.368 0.000 2.400 72 S HA -0.219 4.258 4.470 0.011 0.000 0.232 72 S C 1.459 176.085 174.600 0.042 0.000 1.025 72 S CA 1.492 59.831 58.200 0.232 0.000 0.993 72 S CB -0.482 63.036 63.200 0.531 0.000 0.808 72 S HN 0.467 nan 8.310 nan 0.000 0.478 73 D N 1.038 121.460 120.400 0.038 0.000 2.144 73 D HA 0.014 4.660 4.640 0.011 0.000 0.200 73 D C 2.125 178.359 176.300 -0.110 0.000 0.978 73 D CA 1.074 55.040 54.000 -0.057 0.000 0.833 73 D CB -0.712 39.986 40.800 -0.170 0.000 0.961 73 D HN 0.448 nan 8.370 nan 0.000 0.470 74 G N 0.299 109.020 108.800 -0.132 0.000 2.422 74 G HA2 -0.159 3.808 3.960 0.011 0.000 0.218 74 G HA3 -0.159 3.808 3.960 0.011 0.000 0.218 74 G C 1.648 176.470 174.900 -0.130 0.000 1.140 74 G CA 0.086 45.153 45.100 -0.055 0.000 0.775 74 G HN 0.250 nan 8.290 nan 0.000 0.545 75 L N 0.487 121.540 121.223 -0.283 0.000 2.131 75 L HA -0.022 4.325 4.340 0.011 0.000 0.210 75 L C 3.155 179.927 176.870 -0.163 0.000 1.092 75 L CA 0.912 55.559 54.840 -0.323 0.000 0.759 75 L CB -0.177 41.597 42.059 -0.475 0.000 0.903 75 L HN 0.323 nan 8.230 nan 0.000 0.435 76 A N -1.742 121.048 122.820 -0.049 0.000 2.208 76 A HA -0.084 4.243 4.320 0.011 0.000 0.209 76 A C 0.697 178.170 177.584 -0.185 0.000 1.161 76 A CA 0.676 52.693 52.037 -0.033 0.000 0.782 76 A CB -0.473 18.580 19.000 0.088 0.000 0.816 76 A HN 0.468 nan 8.150 nan 0.000 0.477 77 H N -1.732 117.260 119.070 -0.130 0.000 2.562 77 H HA 0.302 4.865 4.556 0.012 0.000 0.249 77 H C 0.751 176.012 175.328 -0.111 0.000 1.195 77 H CA -0.508 55.471 56.048 -0.116 0.000 0.938 77 H CB 0.311 29.990 29.762 -0.138 0.000 1.891 77 H HN 0.224 nan 8.280 nan 0.000 0.595 78 L N 0.351 121.521 121.223 -0.088 0.000 2.349 78 L HA -0.124 4.223 4.340 0.011 0.000 0.220 78 L C 1.444 178.266 176.870 -0.082 0.000 1.130 78 L CA 1.572 56.349 54.840 -0.104 0.000 0.791 78 L CB 0.032 42.000 42.059 -0.152 0.000 0.918 78 L HN 0.328 nan 8.230 nan 0.000 0.444 79 D N -1.217 119.135 120.400 -0.079 0.000 2.355 79 D HA -0.042 4.605 4.640 0.011 0.000 0.218 79 D C 0.376 176.656 176.300 -0.033 0.000 1.004 79 D CA 0.376 54.340 54.000 -0.061 0.000 0.880 79 D CB 0.106 40.859 40.800 -0.078 0.000 0.911 79 D HN 0.154 nan 8.370 nan 0.000 0.528 80 N N -0.074 118.619 118.700 -0.012 0.000 2.679 80 N HA 0.049 4.796 4.740 0.011 0.000 0.240 80 N C 0.615 176.138 175.510 0.022 0.000 1.537 80 N CA -0.053 52.997 53.050 0.000 0.000 0.793 80 N CB -0.200 38.292 38.487 0.008 0.000 1.391 80 N HN -0.004 nan 8.380 nan 0.000 0.524 81 L N -0.139 121.103 121.223 0.031 0.000 2.131 81 L HA -0.131 4.215 4.340 0.011 0.000 0.210 81 L C 2.089 179.037 176.870 0.129 0.000 1.092 81 L CA 0.949 55.862 54.840 0.122 0.000 0.759 81 L CB -0.094 42.010 42.059 0.076 0.000 0.903 81 L HN 0.173 nan 8.230 nan 0.000 0.435 82 K N 0.720 121.132 120.400 0.020 0.000 1.991 82 K HA -0.129 4.197 4.320 0.011 0.000 0.212 82 K C 2.009 178.626 176.600 0.027 0.000 1.049 82 K CA 1.696 57.973 56.287 -0.016 0.000 0.932 82 K CB -0.912 31.503 32.500 -0.141 0.000 0.717 82 K HN 0.266 nan 8.250 nan 0.000 0.441 83 G N -1.276 107.524 108.800 -0.001 0.000 2.421 83 G HA2 -0.183 3.784 3.960 0.011 0.000 0.217 83 G HA3 -0.183 3.784 3.960 0.011 0.000 0.217 83 G C 1.527 176.388 174.900 -0.065 0.000 1.143 83 G CA 1.270 46.363 45.100 -0.012 0.000 0.784 83 G HN 0.336 nan 8.290 nan 0.000 0.541 84 T N 0.710 115.193 114.554 -0.117 0.000 2.708 84 T HA -0.042 4.314 4.350 0.011 0.000 0.266 84 T C 1.623 176.062 174.700 -0.434 0.000 1.037 84 T CA 0.837 62.733 62.100 -0.341 0.000 1.146 84 T CB -0.255 68.329 68.868 -0.473 0.000 0.865 84 T HN 0.238 nan 8.240 nan 0.000 0.435 85 F N 0.639 120.543 119.950 -0.077 0.000 2.727 85 F HA 0.480 5.013 4.527 0.010 0.000 0.302 85 F C 2.032 177.823 175.800 -0.015 0.000 1.097 85 F CA -0.547 57.414 58.000 -0.065 0.000 1.330 85 F CB -0.372 38.565 39.000 -0.107 0.000 1.084 85 F HN 0.085 nan 8.300 nan 0.000 0.578 86 A N -0.253 122.631 122.820 0.106 0.000 1.933 86 A HA -0.164 4.162 4.320 0.011 0.000 0.218 86 A C 2.272 179.912 177.584 0.093 0.000 1.175 86 A CA 2.355 54.462 52.037 0.116 0.000 0.628 86 A CB -1.015 18.038 19.000 0.087 0.000 0.814 86 A HN 0.300 nan 8.150 nan 0.000 0.444 87 T N 0.090 114.678 114.554 0.056 0.000 2.857 87 T HA 0.030 4.387 4.350 0.011 0.000 0.266 87 T C 1.746 176.501 174.700 0.091 0.000 1.048 87 T CA 1.162 63.293 62.100 0.051 0.000 1.139 87 T CB -0.246 68.631 68.868 0.016 0.000 0.874 87 T HN 0.352 nan 8.240 nan 0.000 0.455 88 L N 0.774 122.082 121.223 0.141 0.000 2.217 88 L HA -0.012 4.335 4.340 0.011 0.000 0.211 88 L C 2.824 179.890 176.870 0.328 0.000 1.107 88 L CA 0.631 55.628 54.840 0.262 0.000 0.783 88 L CB -0.455 41.785 42.059 0.301 0.000 0.919 88 L HN 0.286 nan 8.230 nan 0.000 0.442 89 S N 0.042 115.867 115.700 0.209 0.000 2.348 89 S HA -0.214 4.263 4.470 0.011 0.000 0.221 89 S C 1.834 176.501 174.600 0.113 0.000 1.033 89 S CA 1.485 59.808 58.200 0.204 0.000 1.010 89 S CB -0.042 63.285 63.200 0.211 0.000 0.891 89 S HN 0.416 nan 8.310 nan 0.000 0.442 90 E N 0.329 120.571 120.200 0.069 0.000 2.077 90 E HA -0.160 4.197 4.350 0.011 0.000 0.193 90 E C 2.127 178.701 176.600 -0.044 0.000 0.989 90 E CA 1.321 57.715 56.400 -0.010 0.000 0.800 90 E CB -0.350 29.368 29.700 0.029 0.000 0.746 90 E HN 0.443 nan 8.360 nan 0.000 0.452 91 L N 0.918 122.150 121.223 0.016 0.000 1.990 91 L HA -0.238 4.109 4.340 0.011 0.000 0.213 91 L C 1.960 178.771 176.870 -0.099 0.000 1.072 91 L CA 2.108 56.924 54.840 -0.041 0.000 0.755 91 L CB -0.615 41.438 42.059 -0.010 0.000 0.889 91 L HN 0.109 nan 8.230 nan 0.000 0.432 92 H N -2.067 116.990 119.070 -0.020 0.000 2.457 92 H HA -0.113 4.451 4.556 0.014 0.000 0.294 92 H C 2.306 177.552 175.328 -0.137 0.000 1.064 92 H CA 1.467 57.533 56.048 0.031 0.000 1.330 92 H CB -0.440 29.512 29.762 0.315 0.000 1.395 92 H HN 0.581 nan 8.280 nan 0.000 0.541 93 C N 0.143 119.217 119.300 -0.376 0.000 2.576 93 C HA -0.067 4.400 4.460 0.011 0.000 0.281 93 C C 2.274 176.971 174.990 -0.488 0.000 1.292 93 C CA 0.879 59.407 59.018 -0.817 0.000 1.697 93 C CB -0.361 26.561 27.740 -1.364 0.000 2.109 93 C HN 0.501 nan 8.230 nan 0.000 0.497 94 D N 0.027 120.207 120.400 -0.368 0.000 2.162 94 D HA -0.070 4.577 4.640 0.011 0.000 0.203 94 D C 2.159 178.245 176.300 -0.356 0.000 0.967 94 D CA 1.186 55.039 54.000 -0.246 0.000 0.840 94 D CB -0.321 40.435 40.800 -0.074 0.000 0.972 94 D HN 0.649 nan 8.370 nan 0.000 0.482 95 K N -0.117 120.074 120.400 -0.348 0.000 2.244 95 K HA 0.144 4.471 4.320 0.011 0.000 0.200 95 K C 1.803 178.143 176.600 -0.433 0.000 1.052 95 K CA 0.169 56.276 56.287 -0.300 0.000 0.980 95 K CB 0.309 32.724 32.500 -0.143 0.000 0.838 95 K HN 0.014 nan 8.250 nan 0.000 0.481 96 L N 0.143 121.124 121.223 -0.403 0.000 2.477 96 L HA 0.120 4.466 4.340 0.011 0.000 0.220 96 L C -0.146 176.628 176.870 -0.160 0.000 1.106 96 L CA -0.067 54.633 54.840 -0.233 0.000 0.851 96 L CB -0.282 41.650 42.059 -0.213 0.000 0.994 96 L HN 0.304 nan 8.230 nan 0.000 0.462 97 H N -0.914 118.173 119.070 0.028 0.000 2.713 97 H HA -0.112 4.449 4.556 0.009 0.000 0.311 97 H C -0.119 175.300 175.328 0.151 0.000 1.175 97 H CA 0.165 56.267 56.048 0.090 0.000 1.143 97 H CB -2.140 27.686 29.762 0.106 0.000 1.434 97 H HN 0.100 nan 8.280 nan 0.000 0.418 98 V N 1.614 121.552 119.914 0.040 0.000 2.432 98 V HA 0.013 4.139 4.120 0.011 0.000 0.271 98 V C 1.070 177.084 176.094 -0.134 0.000 1.046 98 V CA -0.436 61.670 62.300 -0.324 0.000 0.945 98 V CB 1.664 33.217 31.823 -0.451 0.000 0.992 98 V HN 0.267 nan 8.190 nan 0.000 0.471 99 D N 8.429 128.761 120.400 -0.113 0.000 2.412 99 D HA 0.064 4.711 4.640 0.011 0.000 0.257 99 D C -1.333 174.620 176.300 -0.579 0.000 1.217 99 D CA -1.692 52.204 54.000 -0.173 0.000 0.897 99 D CB 1.726 42.525 40.800 -0.002 0.000 1.132 99 D HN 0.249 nan 8.370 nan 0.000 0.493 100 P HA -0.158 nan 4.420 nan 0.000 0.221 100 P C 1.004 177.904 177.300 -0.667 0.000 1.145 100 P CA 0.707 63.163 63.100 -1.074 0.000 0.795 100 P CB 0.332 31.572 31.700 -0.766 0.000 0.775 101 E N 0.295 120.268 120.200 -0.378 0.000 2.209 101 E HA -0.178 4.178 4.350 0.011 0.000 0.196 101 E C 1.702 178.197 176.600 -0.175 0.000 0.993 101 E CA 1.108 57.393 56.400 -0.192 0.000 0.819 101 E CB -0.981 28.660 29.700 -0.098 0.000 0.745 101 E HN 0.182 nan 8.360 nan 0.000 0.477 102 N N -0.483 118.037 118.700 -0.300 0.000 2.309 102 N HA -0.117 4.630 4.740 0.011 0.000 0.182 102 N C 1.145 176.618 175.510 -0.062 0.000 1.018 102 N CA 0.737 53.682 53.050 -0.174 0.000 0.876 102 N CB -0.210 38.143 38.487 -0.223 0.000 0.972 102 N HN 0.231 nan 8.380 nan 0.000 0.434 103 F N 1.519 121.426 119.950 -0.072 0.000 2.293 103 F HA 0.013 4.546 4.527 0.009 0.000 0.300 103 F C 2.314 178.083 175.800 -0.051 0.000 1.086 103 F CA 0.494 58.447 58.000 -0.079 0.000 1.375 103 F CB -0.468 38.454 39.000 -0.131 0.000 1.045 103 F HN -0.084 nan 8.300 nan 0.000 0.516 104 R N 0.086 120.657 120.500 0.118 0.000 2.055 104 R HA -0.000 4.347 4.340 0.011 0.000 0.226 104 R C 2.269 178.587 176.300 0.029 0.000 1.135 104 R CA 0.844 56.980 56.100 0.060 0.000 0.959 104 R CB -0.795 29.514 30.300 0.015 0.000 0.854 104 R HN 0.203 nan 8.270 nan 0.000 0.431 105 L N 0.335 121.540 121.223 -0.030 0.000 2.042 105 L HA -0.203 4.144 4.340 0.011 0.000 0.210 105 L C 2.247 179.137 176.870 0.034 0.000 1.076 105 L CA 0.893 55.673 54.840 -0.100 0.000 0.749 105 L CB -0.544 41.336 42.059 -0.299 0.000 0.893 105 L HN 0.193 nan 8.230 nan 0.000 0.432 106 L N 0.286 121.550 121.223 0.069 0.000 2.017 106 L HA -0.081 4.265 4.340 0.011 0.000 0.208 106 L C 2.425 179.334 176.870 0.065 0.000 1.073 106 L CA 2.155 57.047 54.840 0.086 0.000 0.745 106 L CB -1.144 40.983 42.059 0.113 0.000 0.894 106 L HN 0.147 nan 8.230 nan 0.000 0.432 107 G N -0.623 108.225 108.800 0.079 0.000 2.469 107 G HA2 -0.355 3.611 3.960 0.011 0.000 0.219 107 G HA3 -0.355 3.611 3.960 0.011 0.000 0.219 107 G C 1.450 176.410 174.900 0.100 0.000 1.150 107 G CA 1.072 46.227 45.100 0.092 0.000 0.763 107 G HN 0.472 nan 8.290 nan 0.000 0.561 108 N N 0.168 118.927 118.700 0.099 0.000 2.171 108 N HA -0.070 4.677 4.740 0.011 0.000 0.184 108 N C 2.388 177.963 175.510 0.109 0.000 1.021 108 N CA 1.108 54.227 53.050 0.115 0.000 0.854 108 N CB -0.568 37.989 38.487 0.118 0.000 0.994 108 N HN 0.200 nan 8.380 nan 0.000 0.426 109 V N 1.567 121.550 119.914 0.115 0.000 2.407 109 V HA -0.166 3.961 4.120 0.011 0.000 0.248 109 V C 2.353 178.457 176.094 0.017 0.000 1.055 109 V CA 0.956 63.302 62.300 0.078 0.000 1.049 109 V CB -0.571 31.304 31.823 0.087 0.000 0.662 109 V HN 0.202 nan 8.190 nan 0.000 0.455 110 L N 0.037 121.264 121.223 0.007 0.000 2.079 110 L HA -0.118 4.229 4.340 0.011 0.000 0.210 110 L C 2.303 179.149 176.870 -0.041 0.000 1.081 110 L CA 1.828 56.645 54.840 -0.038 0.000 0.752 110 L CB -0.522 41.488 42.059 -0.083 0.000 0.896 110 L HN 0.123 nan 8.230 nan 0.000 0.433 111 V N -1.435 118.496 119.914 0.029 0.000 2.379 111 V HA -0.300 3.826 4.120 0.011 0.000 0.245 111 V C 2.618 178.653 176.094 -0.098 0.000 1.044 111 V CA 1.683 64.011 62.300 0.046 0.000 1.036 111 V CB -0.513 31.448 31.823 0.229 0.000 0.664 111 V HN 0.633 nan 8.190 nan 0.000 0.453 112 C N -0.642 118.643 119.300 -0.026 0.000 2.413 112 C HA -0.140 4.326 4.460 0.011 0.000 0.276 112 C C 2.743 177.679 174.990 -0.090 0.000 1.248 112 C CA 1.088 60.081 59.018 -0.042 0.000 1.742 112 C CB -0.855 26.875 27.740 -0.018 0.000 2.017 112 C HN 0.437 nan 8.230 nan 0.000 0.481 113 V N 0.720 120.578 119.914 -0.093 0.000 2.358 113 V HA -0.197 3.929 4.120 0.011 0.000 0.246 113 V C 2.336 178.349 176.094 -0.135 0.000 1.047 113 V CA 1.779 64.037 62.300 -0.071 0.000 1.035 113 V CB -0.590 31.180 31.823 -0.088 0.000 0.658 113 V HN 0.551 nan 8.190 nan 0.000 0.452 114 L N 0.057 121.119 121.223 -0.268 0.000 2.042 114 L HA -0.195 4.152 4.340 0.011 0.000 0.210 114 L C 2.725 179.247 176.870 -0.580 0.000 1.076 114 L CA 1.649 56.255 54.840 -0.389 0.000 0.749 114 L CB -0.818 40.839 42.059 -0.670 0.000 0.893 114 L HN 0.380 nan 8.230 nan 0.000 0.432 115 A N -1.101 121.263 122.820 -0.760 0.000 1.902 115 A HA -0.274 4.052 4.320 0.011 0.000 0.217 115 A C 2.262 179.820 177.584 -0.043 0.000 1.181 115 A CA 1.658 53.496 52.037 -0.332 0.000 0.623 115 A CB -0.947 18.019 19.000 -0.056 0.000 0.818 115 A HN 0.520 nan 8.150 nan 0.000 0.443 116 H N -2.113 116.873 119.070 -0.141 0.000 2.353 116 H HA -0.210 4.353 4.556 0.011 0.000 0.300 116 H C 2.180 177.432 175.328 -0.126 0.000 1.090 116 H CA 2.075 58.064 56.048 -0.098 0.000 1.327 116 H CB -0.046 29.661 29.762 -0.091 0.000 1.383 116 H HN 0.692 nan 8.280 nan 0.000 0.508 117 H N -0.459 118.391 119.070 -0.366 0.000 2.333 117 H HA -0.072 4.491 4.556 0.012 0.000 0.302 117 H C 1.395 176.330 175.328 -0.654 0.000 1.075 117 H CA 1.900 57.581 56.048 -0.612 0.000 1.348 117 H CB -0.217 29.084 29.762 -0.768 0.000 1.393 117 H HN 0.227 nan 8.280 nan 0.000 0.509 118 F N -0.088 119.761 119.950 -0.168 0.000 2.776 118 F HA 0.230 4.763 4.527 0.011 0.000 0.300 118 F C 2.035 177.801 175.800 -0.057 0.000 1.116 118 F CA 0.511 58.434 58.000 -0.129 0.000 1.375 118 F CB -0.219 38.788 39.000 0.011 0.000 1.109 118 F HN 0.420 nan 8.300 nan 0.000 0.585 119 G N 1.173 110.015 108.800 0.069 0.000 2.684 119 G HA2 -0.514 3.453 3.960 0.011 0.000 0.332 119 G HA3 -0.514 3.453 3.960 0.011 0.000 0.332 119 G C 1.420 176.421 174.900 0.168 0.000 1.306 119 G CA 0.956 46.108 45.100 0.088 0.000 1.002 119 G HN 0.338 nan 8.290 nan 0.000 0.545 120 K N 0.776 121.242 120.400 0.110 0.000 2.160 120 K HA -0.175 4.152 4.320 0.011 0.000 0.206 120 K C 2.447 179.118 176.600 0.118 0.000 1.047 120 K CA 2.268 58.616 56.287 0.100 0.000 0.930 120 K CB -0.226 32.310 32.500 0.060 0.000 0.720 120 K HN 0.636 nan 8.250 nan 0.000 0.450 121 E N -0.475 119.812 120.200 0.144 0.000 2.268 121 E HA -0.170 4.187 4.350 0.011 0.000 0.195 121 E C -0.033 176.663 176.600 0.160 0.000 0.995 121 E CA 0.293 56.770 56.400 0.128 0.000 0.836 121 E CB -0.006 29.778 29.700 0.140 0.000 0.763 121 E HN 0.236 nan 8.360 nan 0.000 0.491 122 F N 3.012 123.006 119.950 0.073 0.000 2.626 122 F HA 0.128 4.662 4.527 0.011 0.000 0.353 122 F C 0.137 175.973 175.800 0.061 0.000 1.230 122 F CA -0.302 57.736 58.000 0.063 0.000 1.298 122 F CB -0.405 38.657 39.000 0.103 0.000 1.670 122 F HN -0.134 nan 8.300 nan 0.000 0.633 123 T N 1.519 116.019 114.554 -0.089 0.000 2.754 123 T HA 0.244 4.601 4.350 0.011 0.000 0.286 123 T C -1.531 173.064 174.700 -0.174 0.000 0.997 123 T CA -1.455 60.599 62.100 -0.077 0.000 0.982 123 T CB 1.004 69.844 68.868 -0.046 0.000 1.027 123 T HN 0.142 nan 8.240 nan 0.000 0.529 124 P HA -0.106 nan 4.420 nan 0.000 0.215 124 P C -1.181 176.060 177.300 -0.099 0.000 1.163 124 P CA 1.730 64.785 63.100 -0.074 0.000 0.894 124 P CB -1.165 30.522 31.700 -0.022 0.000 0.791 125 P HA -0.093 nan 4.420 nan 0.000 0.217 125 P C 1.648 178.889 177.300 -0.100 0.000 1.150 125 P CA 1.277 64.337 63.100 -0.068 0.000 0.832 125 P CB -0.435 31.239 31.700 -0.044 0.000 0.787 126 V N 0.984 120.800 119.914 -0.163 0.000 2.295 126 V HA -0.250 3.877 4.120 0.011 0.000 0.246 126 V C 3.088 179.031 176.094 -0.252 0.000 1.049 126 V CA 2.084 64.277 62.300 -0.179 0.000 1.024 126 V CB -1.407 30.257 31.823 -0.264 0.000 0.648 126 V HN 0.173 nan 8.190 nan 0.000 0.447 127 Q N 0.015 119.472 119.800 -0.571 0.000 2.077 127 Q HA -0.270 4.076 4.340 0.011 0.000 0.206 127 Q C 2.250 178.234 176.000 -0.027 0.000 0.989 127 Q CA 2.295 57.837 55.803 -0.435 0.000 0.853 127 Q CB -0.312 28.261 28.738 -0.275 0.000 0.907 127 Q HN 0.628 nan 8.270 nan 0.000 0.418 128 A N 0.770 123.563 122.820 -0.046 0.000 1.908 128 A HA -0.166 4.161 4.320 0.011 0.000 0.218 128 A C 2.293 179.891 177.584 0.023 0.000 1.181 128 A CA 1.936 53.977 52.037 0.007 0.000 0.627 128 A CB -1.033 17.960 19.000 -0.011 0.000 0.818 128 A HN 0.596 nan 8.150 nan 0.000 0.445 129 A N -1.818 121.003 122.820 0.002 0.000 1.898 129 A HA -0.060 4.266 4.320 0.011 0.000 0.216 129 A C 2.106 179.657 177.584 -0.055 0.000 1.181 129 A CA 1.513 53.522 52.037 -0.047 0.000 0.620 129 A CB -0.752 18.198 19.000 -0.083 0.000 0.819 129 A HN 0.585 nan 8.150 nan 0.000 0.442 130 Y N 0.033 120.361 120.300 0.047 0.000 2.293 130 Y HA -0.172 4.384 4.550 0.011 0.000 0.291 130 Y C 2.815 178.795 175.900 0.134 0.000 1.137 130 Y CA 1.583 59.768 58.100 0.142 0.000 1.202 130 Y CB 0.012 38.648 38.460 0.294 0.000 0.990 130 Y HN 0.296 nan 8.280 nan 0.000 0.537 131 Q N 0.559 120.503 119.800 0.238 0.000 2.135 131 Q HA -0.206 4.141 4.340 0.011 0.000 0.204 131 Q C 1.904 177.962 176.000 0.096 0.000 0.981 131 Q CA 1.541 57.444 55.803 0.166 0.000 0.856 131 Q CB -0.265 28.547 28.738 0.125 0.000 0.902 131 Q HN 0.521 nan 8.270 nan 0.000 0.425 132 K N -0.201 120.227 120.400 0.047 0.000 2.155 132 K HA -0.031 4.296 4.320 0.011 0.000 0.203 132 K C 2.171 178.763 176.600 -0.014 0.000 1.052 132 K CA 0.808 57.102 56.287 0.011 0.000 0.948 132 K CB 0.111 32.602 32.500 -0.015 0.000 0.728 132 K HN -0.030 nan 8.250 nan 0.000 0.448 133 V N 1.392 121.285 119.914 -0.035 0.000 2.323 133 V HA -0.206 3.921 4.120 0.011 0.000 0.244 133 V C 2.365 178.458 176.094 -0.003 0.000 1.041 133 V CA 1.751 64.000 62.300 -0.086 0.000 1.025 133 V CB -0.409 31.315 31.823 -0.165 0.000 0.656 133 V HN 0.223 nan 8.190 nan 0.000 0.451 134 V N -0.597 119.397 119.914 0.133 0.000 2.515 134 V HA -0.104 4.023 4.120 0.011 0.000 0.250 134 V C 2.419 178.554 176.094 0.068 0.000 1.058 134 V CA 1.873 64.281 62.300 0.180 0.000 1.064 134 V CB -1.296 30.671 31.823 0.240 0.000 0.675 134 V HN 0.375 nan 8.190 nan 0.000 0.461 135 A N 1.209 124.058 122.820 0.048 0.000 1.968 135 A HA 0.161 4.488 4.320 0.011 0.000 0.217 135 A C 2.338 179.912 177.584 -0.017 0.000 1.169 135 A CA 1.584 53.635 52.037 0.024 0.000 0.638 135 A CB -1.284 17.732 19.000 0.026 0.000 0.812 135 A HN 0.670 nan 8.150 nan 0.000 0.446 136 G N -0.443 108.331 108.800 -0.042 0.000 2.404 136 G HA2 -0.085 3.881 3.960 0.011 0.000 0.215 136 G HA3 -0.085 3.881 3.960 0.011 0.000 0.215 136 G C 1.489 176.307 174.900 -0.137 0.000 1.174 136 G CA 1.240 46.294 45.100 -0.077 0.000 0.780 136 G HN 0.290 nan 8.290 nan 0.000 0.537 137 V N 1.579 121.373 119.914 -0.200 0.000 2.358 137 V HA -0.084 4.043 4.120 0.011 0.000 0.246 137 V C 3.326 179.189 176.094 -0.385 0.000 1.047 137 V CA 1.907 63.962 62.300 -0.408 0.000 1.035 137 V CB -0.842 30.698 31.823 -0.472 0.000 0.658 137 V HN 0.466 nan 8.190 nan 0.000 0.452 138 A N 0.336 123.041 122.820 -0.191 0.000 1.883 138 A HA -0.305 4.022 4.320 0.011 0.000 0.217 138 A C 2.057 179.604 177.584 -0.062 0.000 1.186 138 A CA 2.549 54.527 52.037 -0.099 0.000 0.624 138 A CB -0.868 18.172 19.000 0.067 0.000 0.822 138 A HN 0.597 nan 8.150 nan 0.000 0.444 139 N N -0.256 118.417 118.700 -0.045 0.000 2.120 139 N HA -0.034 4.713 4.740 0.011 0.000 0.188 139 N C 1.810 177.330 175.510 0.017 0.000 1.024 139 N CA 1.493 54.547 53.050 0.006 0.000 0.852 139 N CB -0.304 38.181 38.487 -0.004 0.000 1.003 139 N HN 0.433 nan 8.380 nan 0.000 0.424 140 A N 0.267 123.048 122.820 -0.066 0.000 1.908 140 A HA -0.097 4.229 4.320 0.011 0.000 0.218 140 A C 2.135 179.725 177.584 0.010 0.000 1.181 140 A CA 1.055 53.077 52.037 -0.024 0.000 0.627 140 A CB -0.758 18.215 19.000 -0.045 0.000 0.818 140 A HN 0.302 nan 8.150 nan 0.000 0.445 141 L N -1.101 119.999 121.223 -0.205 0.000 2.217 141 L HA -0.092 4.255 4.340 0.011 0.000 0.211 141 L C 2.718 179.648 176.870 0.101 0.000 1.107 141 L CA 0.849 55.526 54.840 -0.271 0.000 0.783 141 L CB -0.186 41.231 42.059 -1.070 0.000 0.919 141 L HN 0.425 nan 8.230 nan 0.000 0.442 142 A N -2.195 120.725 122.820 0.166 0.000 2.218 142 A HA -0.128 4.199 4.320 0.011 0.000 0.209 142 A C 2.031 179.794 177.584 0.298 0.000 1.168 142 A CA 0.219 52.361 52.037 0.176 0.000 0.804 142 A CB -0.737 18.278 19.000 0.026 0.000 0.834 142 A HN 0.418 nan 8.150 nan 0.000 0.482 143 H N 0.312 119.496 119.070 0.190 0.000 2.387 143 H HA -0.006 4.557 4.556 0.011 0.000 0.299 143 H C 0.709 176.159 175.328 0.203 0.000 1.090 143 H CA 1.263 57.406 56.048 0.159 0.000 1.332 143 H CB 0.270 30.093 29.762 0.102 0.000 1.386 143 H HN 0.228 nan 8.280 nan 0.000 0.516 144 K N 0.667 121.169 120.400 0.169 0.000 2.446 144 K HA 0.020 4.347 4.320 0.011 0.000 0.203 144 K C -0.684 175.991 176.600 0.125 0.000 1.027 144 K CA -0.228 56.106 56.287 0.079 0.000 1.166 144 K CB -0.036 32.526 32.500 0.104 0.000 0.869 144 K HN 0.182 nan 8.250 nan 0.000 0.504 145 Y N 2.006 122.314 120.300 0.013 0.000 2.411 145 Y HA -0.019 4.539 4.550 0.012 0.000 0.333 145 Y C 1.374 177.269 175.900 -0.009 0.000 1.186 145 Y CA 0.166 58.242 58.100 -0.039 0.000 1.381 145 Y CB 0.451 38.895 38.460 -0.028 0.000 1.273 145 Y HN 0.219 nan 8.280 nan 0.000 0.546 146 H N 0.000 119.121 119.070 0.085 0.000 2.539 146 H HA 0.000 4.562 4.556 0.010 0.000 0.296 146 H CA 0.000 56.079 56.048 0.052 0.000 1.023 146 H CB 0.000 29.765 29.762 0.005 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496