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 1lft_1_B 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 0.000 176.142 176.094 0.080 0.000 1.182 1 V CA 0.000 62.322 62.300 0.037 0.000 1.235 1 V CB 0.000 31.834 31.823 0.017 0.000 1.184 2 H N 1.649 120.702 119.070 -0.027 0.000 2.368 2 H HA 0.301 4.857 4.556 -0.001 0.000 0.303 2 H C 0.622 175.927 175.328 -0.038 0.000 1.043 2 H CA 1.544 57.575 56.048 -0.028 0.000 1.238 2 H CB 0.181 29.928 29.762 -0.023 0.000 1.417 2 H HN 0.358 nan 8.280 nan 0.000 0.548 3 L N 1.829 122.979 121.223 -0.122 0.000 2.456 3 L HA -0.155 4.185 4.340 -0.001 0.000 0.574 3 L C -0.201 176.470 176.870 -0.333 0.000 1.000 3 L CA 0.243 54.952 54.840 -0.219 0.000 1.269 3 L CB -0.798 41.197 42.059 -0.107 0.000 1.865 3 L HN 0.728 nan 8.230 nan 0.000 0.941 4 T N 0.851 115.188 114.554 -0.362 0.000 2.899 4 T HA 0.389 4.739 4.350 -0.001 0.000 0.295 4 T C -0.918 173.695 174.700 -0.145 0.000 1.033 4 T CA -1.055 60.883 62.100 -0.270 0.000 1.084 4 T CB 1.543 70.280 68.868 -0.218 0.000 0.979 4 T HN 0.532 nan 8.240 nan 0.000 0.532 5 P HA -0.154 nan 4.420 nan 0.000 0.220 5 P C 1.035 178.294 177.300 -0.068 0.000 1.144 5 P CA 1.228 64.290 63.100 -0.063 0.000 0.800 5 P CB 0.147 31.824 31.700 -0.038 0.000 0.772 6 E N 0.610 120.765 120.200 -0.076 0.000 2.072 6 E HA -0.164 4.185 4.350 -0.001 0.000 0.191 6 E C 2.031 178.580 176.600 -0.085 0.000 0.985 6 E CA 0.951 57.309 56.400 -0.069 0.000 0.801 6 E CB -0.398 29.262 29.700 -0.066 0.000 0.750 6 E HN 0.441 nan 8.360 nan 0.000 0.452 7 E N 0.950 121.084 120.200 -0.111 0.000 2.072 7 E HA -0.110 4.240 4.350 -0.001 0.000 0.190 7 E C 2.075 178.591 176.600 -0.141 0.000 0.982 7 E CA 0.497 56.817 56.400 -0.134 0.000 0.803 7 E CB 0.135 29.741 29.700 -0.156 0.000 0.755 7 E HN -0.015 nan 8.360 nan 0.000 0.453 8 K N 0.651 120.977 120.400 -0.122 0.000 2.063 8 K HA -0.146 4.173 4.320 -0.001 0.000 0.208 8 K C 2.386 178.935 176.600 -0.086 0.000 1.048 8 K CA 1.651 57.873 56.287 -0.109 0.000 0.928 8 K CB -0.455 31.997 32.500 -0.080 0.000 0.713 8 K HN 0.167 nan 8.250 nan 0.000 0.442 9 S N 0.145 115.805 115.700 -0.067 0.000 2.402 9 S HA -0.029 4.441 4.470 -0.001 0.000 0.229 9 S C 2.189 176.767 174.600 -0.037 0.000 1.021 9 S CA 0.990 59.165 58.200 -0.041 0.000 0.974 9 S CB -0.044 63.137 63.200 -0.033 0.000 0.800 9 S HN 0.258 nan 8.310 nan 0.000 0.484 10 A N 1.675 124.458 122.820 -0.062 0.000 1.854 10 A HA 0.148 4.467 4.320 -0.001 0.000 0.214 10 A C 2.422 179.988 177.584 -0.030 0.000 1.192 10 A CA 1.454 53.461 52.037 -0.051 0.000 0.611 10 A CB -1.170 17.781 19.000 -0.081 0.000 0.832 10 A HN 0.429 nan 8.150 nan 0.000 0.442 11 V N -0.044 119.782 119.914 -0.147 0.000 2.287 11 V HA -0.250 3.870 4.120 -0.001 0.000 0.248 11 V C 2.759 178.884 176.094 0.052 0.000 1.053 11 V CA 2.562 64.717 62.300 -0.242 0.000 1.027 11 V CB -1.316 30.194 31.823 -0.523 0.000 0.646 11 V HN 0.611 nan 8.190 nan 0.000 0.447 12 T N 0.336 114.898 114.554 0.014 0.000 2.614 12 T HA -0.173 4.177 4.350 -0.001 0.000 0.263 12 T C 2.102 176.888 174.700 0.143 0.000 1.055 12 T CA 1.803 63.955 62.100 0.087 0.000 1.162 12 T CB -0.577 68.308 68.868 0.027 0.000 0.863 12 T HN 0.570 nan 8.240 nan 0.000 0.414 13 A N 1.706 124.575 122.820 0.082 0.000 1.892 13 A HA -0.094 4.226 4.320 -0.001 0.000 0.218 13 A C 2.324 179.959 177.584 0.086 0.000 1.188 13 A CA 1.386 53.467 52.037 0.074 0.000 0.631 13 A CB -0.971 18.052 19.000 0.039 0.000 0.822 13 A HN 0.414 nan 8.150 nan 0.000 0.447 14 L N -1.314 119.954 121.223 0.076 0.000 2.027 14 L HA -0.143 4.197 4.340 -0.001 0.000 0.206 14 L C 2.361 179.255 176.870 0.041 0.000 1.074 14 L CA 1.927 56.738 54.840 -0.049 0.000 0.745 14 L CB -0.946 41.066 42.059 -0.078 0.000 0.898 14 L HN 0.808 nan 8.230 nan 0.000 0.433 15 W N 0.939 122.282 121.300 0.073 0.000 2.387 15 W HA -0.140 4.519 4.660 -0.001 0.000 0.272 15 W C 1.665 178.256 176.519 0.120 0.000 1.224 15 W CA 1.211 58.636 57.345 0.133 0.000 1.210 15 W CB -0.194 29.375 29.460 0.181 0.000 1.125 15 W HN 0.302 nan 8.180 nan 0.000 0.572 16 G N 0.209 109.124 108.800 0.191 0.000 2.920 16 G HA2 -0.148 3.812 3.960 -0.001 0.000 0.208 16 G HA3 -0.148 3.812 3.960 -0.001 0.000 0.208 16 G C 1.410 176.346 174.900 0.061 0.000 1.159 16 G CA 0.164 45.333 45.100 0.115 0.000 0.784 16 G HN 0.211 nan 8.290 nan 0.000 0.535 17 K N -0.136 120.317 120.400 0.089 0.000 2.355 17 K HA 0.208 4.528 4.320 -0.001 0.000 0.198 17 K C 0.134 176.805 176.600 0.119 0.000 1.039 17 K CA -0.223 56.149 56.287 0.143 0.000 1.075 17 K CB 1.297 33.981 32.500 0.307 0.000 0.870 17 K HN 0.084 nan 8.250 nan 0.000 0.540 18 V N 3.339 123.266 119.914 0.021 0.000 2.529 18 V HA -0.045 4.074 4.120 -0.001 0.000 0.292 18 V C 0.527 176.519 176.094 -0.169 0.000 1.028 18 V CA -0.365 61.870 62.300 -0.109 0.000 1.074 18 V CB 0.550 32.070 31.823 -0.505 0.000 0.958 18 V HN 0.277 nan 8.190 nan 0.000 0.481 19 N N 4.876 123.499 118.700 -0.127 0.000 2.549 19 N HA -0.013 4.727 4.740 -0.001 0.000 0.267 19 N C 1.078 176.524 175.510 -0.107 0.000 1.182 19 N CA 0.257 53.245 53.050 -0.103 0.000 1.019 19 N CB 1.084 39.515 38.487 -0.093 0.000 1.380 19 N HN 0.599 nan 8.380 nan 0.000 0.505 20 V N 3.611 123.454 119.914 -0.117 0.000 2.313 20 V HA -0.287 3.833 4.120 -0.001 0.000 0.253 20 V C 1.506 177.581 176.094 -0.033 0.000 1.070 20 V CA 2.171 64.421 62.300 -0.084 0.000 1.057 20 V CB -0.187 31.620 31.823 -0.026 0.000 0.653 20 V HN 0.573 nan 8.190 nan 0.000 0.450 21 D N -0.638 119.747 120.400 -0.024 0.000 2.104 21 D HA -0.154 4.485 4.640 -0.001 0.000 0.194 21 D C 2.193 178.488 176.300 -0.008 0.000 0.994 21 D CA 1.797 55.791 54.000 -0.009 0.000 0.830 21 D CB -0.086 40.707 40.800 -0.013 0.000 0.959 21 D HN 0.607 nan 8.370 nan 0.000 0.452 22 E N 0.545 120.735 120.200 -0.018 0.000 2.042 22 E HA -0.043 4.306 4.350 -0.001 0.000 0.189 22 E C 2.647 179.248 176.600 0.001 0.000 0.974 22 E CA 0.166 56.565 56.400 -0.001 0.000 0.806 22 E CB -0.605 29.097 29.700 0.003 0.000 0.769 22 E HN 0.107 nan 8.360 nan 0.000 0.451 23 V N 1.730 121.627 119.914 -0.029 0.000 2.278 23 V HA -0.268 3.851 4.120 -0.001 0.000 0.251 23 V C 2.460 178.505 176.094 -0.081 0.000 1.062 23 V CA 2.247 64.483 62.300 -0.107 0.000 1.038 23 V CB -1.319 30.393 31.823 -0.185 0.000 0.646 23 V HN 0.374 nan 8.190 nan 0.000 0.447 24 G N -0.279 108.503 108.800 -0.030 0.000 2.442 24 G HA2 -0.171 3.789 3.960 -0.001 0.000 0.219 24 G HA3 -0.171 3.789 3.960 -0.001 0.000 0.219 24 G C 1.531 176.450 174.900 0.031 0.000 1.141 24 G CA 0.989 46.100 45.100 0.019 0.000 0.763 24 G HN 0.632 nan 8.290 nan 0.000 0.554 25 G N -0.403 108.412 108.800 0.026 0.000 2.551 25 G HA2 0.024 3.983 3.960 -0.001 0.000 0.216 25 G HA3 0.024 3.983 3.960 -0.001 0.000 0.216 25 G C 1.538 176.444 174.900 0.009 0.000 1.137 25 G CA 0.628 45.749 45.100 0.036 0.000 0.798 25 G HN 0.350 nan 8.290 nan 0.000 0.536 26 E N 0.726 120.918 120.200 -0.013 0.000 2.106 26 E HA -0.031 4.319 4.350 -0.001 0.000 0.192 26 E C 2.779 179.350 176.600 -0.049 0.000 0.984 26 E CA 0.960 57.344 56.400 -0.027 0.000 0.806 26 E CB -0.016 29.647 29.700 -0.061 0.000 0.750 26 E HN 0.351 nan 8.360 nan 0.000 0.458 27 A N 1.506 124.292 122.820 -0.056 0.000 1.843 27 A HA -0.084 4.236 4.320 -0.001 0.000 0.213 27 A C 2.183 179.755 177.584 -0.019 0.000 1.202 27 A CA 0.570 52.578 52.037 -0.050 0.000 0.607 27 A CB -0.732 18.231 19.000 -0.062 0.000 0.847 27 A HN 0.258 nan 8.150 nan 0.000 0.445 28 L N 0.288 121.517 121.223 0.009 0.000 2.013 28 L HA -0.195 4.145 4.340 -0.001 0.000 0.212 28 L C 2.410 179.240 176.870 -0.067 0.000 1.073 28 L CA 2.716 57.555 54.840 -0.001 0.000 0.753 28 L CB -1.724 40.377 42.059 0.071 0.000 0.890 28 L HN 0.422 nan 8.230 nan 0.000 0.432 29 G N -0.568 108.208 108.800 -0.041 0.000 2.459 29 G HA2 -0.293 3.666 3.960 -0.001 0.000 0.217 29 G HA3 -0.293 3.666 3.960 -0.001 0.000 0.217 29 G C 1.722 176.574 174.900 -0.081 0.000 1.183 29 G CA 0.704 45.770 45.100 -0.056 0.000 0.776 29 G HN 0.382 nan 8.290 nan 0.000 0.552 30 R N -0.521 119.935 120.500 -0.074 0.000 2.120 30 R HA -0.007 4.333 4.340 -0.001 0.000 0.234 30 R C 2.485 178.709 176.300 -0.126 0.000 1.123 30 R CA 1.020 57.059 56.100 -0.103 0.000 0.975 30 R CB -0.434 29.811 30.300 -0.092 0.000 0.866 30 R HN 0.396 nan 8.270 nan 0.000 0.446 31 L N 1.099 122.279 121.223 -0.072 0.000 1.994 31 L HA -0.157 4.183 4.340 -0.001 0.000 0.208 31 L C 1.885 178.689 176.870 -0.110 0.000 1.071 31 L CA 1.745 56.577 54.840 -0.014 0.000 0.745 31 L CB -0.367 41.700 42.059 0.013 0.000 0.892 31 L HN 0.115 nan 8.230 nan 0.000 0.431 32 L N -1.518 119.613 121.223 -0.153 0.000 2.265 32 L HA -0.164 4.175 4.340 -0.001 0.000 0.215 32 L C 2.298 179.069 176.870 -0.165 0.000 1.117 32 L CA 0.627 55.364 54.840 -0.172 0.000 0.782 32 L CB -0.613 41.332 42.059 -0.190 0.000 0.914 32 L HN 0.189 nan 8.230 nan 0.000 0.441 33 V N -1.098 118.713 119.914 -0.172 0.000 2.379 33 V HA -0.125 3.994 4.120 -0.001 0.000 0.243 33 V C 2.223 178.166 176.094 -0.252 0.000 1.035 33 V CA 1.019 63.217 62.300 -0.170 0.000 1.035 33 V CB 0.398 32.138 31.823 -0.140 0.000 0.673 33 V HN 0.158 nan 8.190 nan 0.000 0.457 34 V N -1.448 118.233 119.914 -0.389 0.000 2.788 34 V HA -0.045 4.075 4.120 -0.001 0.000 0.251 34 V C 0.694 176.257 176.094 -0.885 0.000 1.068 34 V CA 1.096 63.011 62.300 -0.642 0.000 1.090 34 V CB -0.532 30.785 31.823 -0.844 0.000 0.710 34 V HN 0.608 nan 8.190 nan 0.000 0.467 35 Y N -1.044 119.003 120.300 -0.421 0.000 2.562 35 Y HA 0.395 4.945 4.550 -0.001 0.000 0.363 35 Y C -1.693 173.652 175.900 -0.924 0.000 0.991 35 Y CA -3.323 54.218 58.100 -0.931 0.000 1.121 35 Y CB 0.133 37.931 38.460 -1.103 0.000 1.159 35 Y HN 0.156 nan 8.280 nan 0.000 0.651 36 P HA -0.297 nan 4.420 nan 0.000 0.222 36 P C 1.467 178.757 177.300 -0.017 0.000 1.157 36 P CA 2.775 65.801 63.100 -0.124 0.000 0.905 36 P CB -0.084 31.623 31.700 0.012 0.000 0.792 37 W N -0.062 121.321 121.300 0.138 0.000 2.341 37 W HA -0.206 4.454 4.660 -0.000 0.000 0.283 37 W C 1.720 178.376 176.519 0.227 0.000 1.215 37 W CA 1.915 59.349 57.345 0.148 0.000 1.211 37 W CB -2.742 26.797 29.460 0.133 0.000 1.131 37 W HN -0.010 nan 8.180 nan 0.000 0.552 38 T N -1.664 112.842 114.554 -0.080 0.000 2.977 38 T HA -0.213 4.136 4.350 -0.001 0.000 0.271 38 T C 1.576 176.486 174.700 0.350 0.000 1.105 38 T CA 1.622 63.840 62.100 0.197 0.000 1.116 38 T CB -0.626 68.219 68.868 -0.039 0.000 0.878 38 T HN 0.507 nan 8.240 nan 0.000 0.509 39 Q N 0.431 120.341 119.800 0.183 0.000 2.291 39 Q HA -0.011 4.328 4.340 -0.001 0.000 0.206 39 Q C 2.446 178.590 176.000 0.239 0.000 0.976 39 Q CA 0.799 56.711 55.803 0.181 0.000 0.875 39 Q CB -0.228 28.559 28.738 0.082 0.000 0.927 39 Q HN 0.582 nan 8.270 nan 0.000 0.450 40 R N -0.012 120.625 120.500 0.228 0.000 2.127 40 R HA -0.143 4.196 4.340 -0.001 0.000 0.238 40 R C 0.886 177.138 176.300 -0.080 0.000 1.134 40 R CA 1.179 57.306 56.100 0.045 0.000 0.975 40 R CB 0.011 30.286 30.300 -0.042 0.000 0.865 40 R HN 0.177 nan 8.270 nan 0.000 0.447 41 F N -1.157 118.845 119.950 0.088 0.000 2.797 41 F HA 0.155 4.681 4.527 -0.001 0.000 0.302 41 F C 0.095 175.525 175.800 -0.618 0.000 1.130 41 F CA 0.214 58.094 58.000 -0.200 0.000 1.387 41 F CB 0.518 39.371 39.000 -0.246 0.000 1.107 41 F HN -0.069 nan 8.300 nan 0.000 0.577 42 F N -1.087 118.801 119.950 -0.103 0.000 2.777 42 F HA 0.233 4.760 4.527 -0.001 0.000 0.361 42 F C 1.310 177.000 175.800 -0.183 0.000 1.254 42 F CA -0.854 56.916 58.000 -0.383 0.000 1.181 42 F CB -0.520 38.094 39.000 -0.642 0.000 1.082 42 F HN -0.096 nan 8.300 nan 0.000 0.510 43 E N 0.353 120.573 120.200 0.034 0.000 2.209 43 E HA -0.190 4.159 4.350 -0.001 0.000 0.196 43 E C 2.136 178.797 176.600 0.102 0.000 0.993 43 E CA 1.655 58.091 56.400 0.061 0.000 0.819 43 E CB 0.084 29.795 29.700 0.017 0.000 0.745 43 E HN 0.410 nan 8.360 nan 0.000 0.477 44 S N -0.366 115.403 115.700 0.116 0.000 2.527 44 S HA 0.003 4.472 4.470 -0.001 0.000 0.222 44 S C 1.528 176.344 174.600 0.360 0.000 0.985 44 S CA 0.029 58.344 58.200 0.191 0.000 0.921 44 S CB -0.398 62.901 63.200 0.166 0.000 0.772 44 S HN 0.248 nan 8.310 nan 0.000 0.529 45 F N 2.457 122.470 119.950 0.104 0.000 2.641 45 F HA 0.225 4.752 4.527 -0.000 0.000 0.298 45 F C 1.972 177.814 175.800 0.069 0.000 1.146 45 F CA 0.094 58.155 58.000 0.101 0.000 1.464 45 F CB -0.141 38.945 39.000 0.144 0.000 1.101 45 F HN 0.616 nan 8.300 nan 0.000 0.585 46 G N 0.268 109.209 108.800 0.234 0.000 2.501 46 G HA2 -0.245 3.715 3.960 -0.001 0.000 0.213 46 G HA3 -0.245 3.715 3.960 -0.001 0.000 0.213 46 G C -1.248 173.719 174.900 0.112 0.000 1.158 46 G CA -0.452 44.729 45.100 0.135 0.000 1.079 46 G HN 0.095 nan 8.290 nan 0.000 0.586 47 D N 1.280 121.729 120.400 0.081 0.000 2.312 47 D HA 0.562 5.202 4.640 -0.001 0.000 0.252 47 D C 0.971 177.309 176.300 0.064 0.000 1.150 47 D CA -0.028 54.009 54.000 0.061 0.000 0.870 47 D CB 0.491 41.316 40.800 0.041 0.000 1.153 47 D HN 0.509 nan 8.370 nan 0.000 0.457 48 L N 3.079 124.335 121.223 0.055 0.000 3.393 48 L HA 0.151 4.490 4.340 -0.001 0.000 0.319 48 L C 1.536 178.420 176.870 0.024 0.000 1.309 48 L CA -0.289 54.577 54.840 0.043 0.000 0.962 48 L CB 0.422 42.513 42.059 0.053 0.000 1.391 48 L HN 0.260 nan 8.230 nan 0.000 0.607 49 S N 0.229 115.942 115.700 0.022 0.000 2.423 49 S HA -0.029 4.441 4.470 -0.001 0.000 0.231 49 S C 0.980 175.582 174.600 0.004 0.000 1.014 49 S CA 1.468 59.677 58.200 0.015 0.000 0.965 49 S CB 0.059 63.268 63.200 0.015 0.000 0.785 49 S HN 0.643 nan 8.310 nan 0.000 0.495 50 T N -2.263 112.292 114.554 0.001 0.000 2.883 50 T HA 0.511 4.861 4.350 -0.001 0.000 0.301 50 T C -2.433 172.259 174.700 -0.014 0.000 1.158 50 T CA -1.530 60.565 62.100 -0.008 0.000 1.007 50 T CB 1.726 70.590 68.868 -0.007 0.000 1.186 50 T HN -0.178 nan 8.240 nan 0.000 0.499 51 P HA -0.122 nan 4.420 nan 0.000 0.216 51 P C 0.922 178.210 177.300 -0.021 0.000 1.153 51 P CA 1.284 64.365 63.100 -0.033 0.000 0.858 51 P CB 0.030 31.704 31.700 -0.043 0.000 0.789 52 D N 0.424 120.815 120.400 -0.016 0.000 2.103 52 D HA -0.170 4.470 4.640 -0.001 0.000 0.190 52 D C 2.161 178.458 176.300 -0.004 0.000 0.997 52 D CA 1.895 55.889 54.000 -0.010 0.000 0.833 52 D CB -0.610 40.185 40.800 -0.008 0.000 0.961 52 D HN 0.123 nan 8.370 nan 0.000 0.447 53 A N 1.006 123.826 122.820 -0.000 0.000 1.908 53 A HA -0.155 4.164 4.320 -0.001 0.000 0.218 53 A C 2.631 180.222 177.584 0.013 0.000 1.181 53 A CA 1.426 53.468 52.037 0.008 0.000 0.627 53 A CB -0.834 18.173 19.000 0.013 0.000 0.818 53 A HN 0.149 nan 8.150 nan 0.000 0.445 54 V N -0.090 119.828 119.914 0.007 0.000 2.295 54 V HA -0.272 3.848 4.120 -0.001 0.000 0.246 54 V C 2.622 178.721 176.094 0.008 0.000 1.049 54 V CA 1.994 64.300 62.300 0.010 0.000 1.024 54 V CB -0.648 31.168 31.823 -0.013 0.000 0.648 54 V HN 0.512 nan 8.190 nan 0.000 0.447 55 M N 0.368 119.966 119.600 -0.003 0.000 2.296 55 M HA 0.002 4.481 4.480 -0.001 0.000 0.265 55 M C 2.090 178.392 176.300 0.003 0.000 1.064 55 M CA 1.718 57.016 55.300 -0.002 0.000 1.109 55 M CB -1.511 31.085 32.600 -0.007 0.000 1.396 55 M HN 0.442 nan 8.290 nan 0.000 0.430 56 G N -0.269 108.532 108.800 0.003 0.000 2.838 56 G HA2 -0.078 3.882 3.960 -0.001 0.000 0.210 56 G HA3 -0.078 3.882 3.960 -0.001 0.000 0.210 56 G C 0.714 175.616 174.900 0.003 0.000 1.153 56 G CA -0.262 44.839 45.100 0.001 0.000 0.778 56 G HN 0.382 nan 8.290 nan 0.000 0.539 57 N N 1.469 120.176 118.700 0.011 0.000 2.417 57 N HA 0.061 4.801 4.740 -0.001 0.000 0.272 57 N C -1.499 174.005 175.510 -0.011 0.000 1.304 57 N CA -1.100 51.957 53.050 0.011 0.000 0.906 57 N CB 1.691 40.205 38.487 0.044 0.000 1.135 57 N HN -0.066 nan 8.380 nan 0.000 0.483 58 P HA -0.132 nan 4.420 nan 0.000 0.218 58 P C 1.054 178.292 177.300 -0.103 0.000 1.148 58 P CA 1.137 64.207 63.100 -0.050 0.000 0.822 58 P CB 0.378 32.051 31.700 -0.045 0.000 0.784 59 K N -0.625 119.656 120.400 -0.198 0.000 2.148 59 K HA -0.036 4.283 4.320 -0.001 0.000 0.204 59 K C 1.944 178.311 176.600 -0.387 0.000 1.050 59 K CA 0.865 56.859 56.287 -0.488 0.000 0.942 59 K CB -1.095 30.858 32.500 -0.911 0.000 0.724 59 K HN 0.121 nan 8.250 nan 0.000 0.446 60 V N 2.253 122.120 119.914 -0.077 0.000 2.229 60 V HA -0.283 3.837 4.120 -0.001 0.000 0.243 60 V C 2.215 178.381 176.094 0.120 0.000 1.042 60 V CA 2.279 64.661 62.300 0.137 0.000 1.000 60 V CB -0.519 31.372 31.823 0.113 0.000 0.637 60 V HN 0.330 nan 8.190 nan 0.000 0.446 61 K N 2.420 122.851 120.400 0.053 0.000 2.211 61 K HA -0.049 4.271 4.320 -0.001 0.000 0.204 61 K C 1.848 178.482 176.600 0.057 0.000 1.047 61 K CA 1.877 58.193 56.287 0.047 0.000 0.935 61 K CB -1.084 31.427 32.500 0.019 0.000 0.728 61 K HN 0.358 nan 8.250 nan 0.000 0.452 62 A N 0.466 123.311 122.820 0.042 0.000 1.929 62 A HA -0.119 4.201 4.320 -0.001 0.000 0.216 62 A C 2.110 179.768 177.584 0.123 0.000 1.176 62 A CA 1.572 53.636 52.037 0.046 0.000 0.628 62 A CB -0.722 18.270 19.000 -0.012 0.000 0.816 62 A HN 0.563 nan 8.150 nan 0.000 0.444 63 H N -0.709 118.421 119.070 0.100 0.000 2.384 63 H HA 0.123 4.678 4.556 -0.001 0.000 0.300 63 H C 2.202 177.655 175.328 0.209 0.000 1.057 63 H CA 1.417 57.601 56.048 0.227 0.000 1.370 63 H CB -0.471 29.573 29.762 0.469 0.000 1.417 63 H HN 0.332 nan 8.280 nan 0.000 0.527 64 G N 0.734 109.658 108.800 0.207 0.000 2.505 64 G HA2 -0.397 3.562 3.960 -0.001 0.000 0.220 64 G HA3 -0.397 3.562 3.960 -0.001 0.000 0.220 64 G C 1.747 176.696 174.900 0.082 0.000 1.145 64 G CA 1.304 46.481 45.100 0.128 0.000 0.761 64 G HN 0.358 nan 8.290 nan 0.000 0.571 65 K N 0.877 121.318 120.400 0.068 0.000 2.015 65 K HA -0.136 4.184 4.320 -0.001 0.000 0.216 65 K C 2.455 179.095 176.600 0.068 0.000 1.052 65 K CA 1.948 58.271 56.287 0.061 0.000 0.937 65 K CB -0.386 32.144 32.500 0.049 0.000 0.719 65 K HN 0.332 nan 8.250 nan 0.000 0.446 66 K N -0.386 120.026 120.400 0.021 0.000 2.026 66 K HA -0.088 4.232 4.320 -0.001 0.000 0.208 66 K C 2.025 178.657 176.600 0.054 0.000 1.048 66 K CA 1.517 57.809 56.287 0.009 0.000 0.929 66 K CB -0.315 32.140 32.500 -0.075 0.000 0.713 66 K HN -0.042 nan 8.250 nan 0.000 0.439 67 V N 1.814 121.745 119.914 0.028 0.000 2.282 67 V HA -0.269 3.851 4.120 -0.001 0.000 0.249 67 V C 2.207 178.523 176.094 0.369 0.000 1.057 67 V CA 1.701 64.109 62.300 0.182 0.000 1.032 67 V CB -0.431 31.519 31.823 0.212 0.000 0.645 67 V HN 0.332 nan 8.190 nan 0.000 0.447 68 L N 0.088 121.499 121.223 0.312 0.000 2.191 68 L HA -0.113 4.227 4.340 -0.001 0.000 0.212 68 L C 2.517 179.650 176.870 0.438 0.000 1.103 68 L CA 1.499 56.586 54.840 0.411 0.000 0.769 68 L CB -0.977 41.225 42.059 0.238 0.000 0.908 68 L HN 0.514 nan 8.230 nan 0.000 0.438 69 G N -0.492 108.475 108.800 0.278 0.000 2.459 69 G HA2 -0.327 3.632 3.960 -0.001 0.000 0.217 69 G HA3 -0.327 3.632 3.960 -0.001 0.000 0.217 69 G C 1.727 176.759 174.900 0.220 0.000 1.183 69 G CA 0.852 46.083 45.100 0.219 0.000 0.776 69 G HN 0.501 nan 8.290 nan 0.000 0.552 70 A N 0.397 123.342 122.820 0.208 0.000 1.908 70 A HA 0.049 4.368 4.320 -0.001 0.000 0.218 70 A C 2.205 179.878 177.584 0.147 0.000 1.181 70 A CA 1.642 53.769 52.037 0.149 0.000 0.627 70 A CB -0.618 18.490 19.000 0.180 0.000 0.818 70 A HN 0.304 nan 8.150 nan 0.000 0.445 71 F N 1.357 121.426 119.950 0.199 0.000 2.095 71 F HA -0.229 4.298 4.527 -0.001 0.000 0.298 71 F C 3.046 178.796 175.800 -0.084 0.000 1.104 71 F CA 1.984 60.035 58.000 0.086 0.000 1.232 71 F CB -0.560 38.480 39.000 0.066 0.000 0.987 71 F HN 0.353 nan 8.300 nan 0.000 0.475 72 S N -0.926 114.903 115.700 0.214 0.000 2.382 72 S HA -0.240 4.229 4.470 -0.001 0.000 0.228 72 S C 1.946 176.554 174.600 0.013 0.000 1.027 72 S CA 1.383 59.620 58.200 0.061 0.000 0.991 72 S CB -0.672 62.795 63.200 0.444 0.000 0.823 72 S HN 0.447 nan 8.310 nan 0.000 0.469 73 D N 2.032 122.466 120.400 0.057 0.000 2.144 73 D HA -0.045 4.595 4.640 -0.001 0.000 0.200 73 D C 2.046 178.337 176.300 -0.015 0.000 0.978 73 D CA 1.391 55.396 54.000 0.008 0.000 0.833 73 D CB -0.677 40.100 40.800 -0.038 0.000 0.961 73 D HN 0.537 nan 8.370 nan 0.000 0.470 74 G N 0.351 109.135 108.800 -0.026 0.000 2.511 74 G HA2 -0.147 3.812 3.960 -0.001 0.000 0.217 74 G HA3 -0.147 3.812 3.960 -0.001 0.000 0.217 74 G C 1.613 176.518 174.900 0.009 0.000 1.133 74 G CA 0.018 45.141 45.100 0.038 0.000 0.792 74 G HN 0.240 nan 8.290 nan 0.000 0.539 75 L N 0.945 122.115 121.223 -0.089 0.000 2.201 75 L HA 0.279 4.619 4.340 -0.001 0.000 0.212 75 L C 2.502 179.271 176.870 -0.169 0.000 1.105 75 L CA 1.360 56.089 54.840 -0.184 0.000 0.775 75 L CB -0.111 41.708 42.059 -0.400 0.000 0.913 75 L HN 0.197 nan 8.230 nan 0.000 0.440 76 A N -2.795 119.907 122.820 -0.197 0.000 2.577 76 A HA 0.207 4.526 4.320 -0.001 0.000 0.280 76 A C 0.329 177.591 177.584 -0.537 0.000 1.331 76 A CA -0.089 51.761 52.037 -0.311 0.000 0.935 76 A CB -0.625 18.177 19.000 -0.331 0.000 1.082 76 A HN 0.496 nan 8.150 nan 0.000 0.525 77 H N -0.926 118.098 119.070 -0.077 0.000 3.359 77 H HA 0.135 4.690 4.556 -0.001 0.000 0.258 77 H C 1.057 176.352 175.328 -0.056 0.000 1.164 77 H CA -0.258 55.745 56.048 -0.075 0.000 1.008 77 H CB -0.264 29.430 29.762 -0.113 0.000 2.548 77 H HN 0.364 nan 8.280 nan 0.000 0.733 78 L N 0.280 121.523 121.223 0.033 0.000 2.197 78 L HA -0.230 4.109 4.340 -0.001 0.000 0.215 78 L C 2.332 179.217 176.870 0.025 0.000 1.095 78 L CA 1.774 56.626 54.840 0.020 0.000 0.764 78 L CB -0.183 41.867 42.059 -0.015 0.000 0.897 78 L HN 0.179 nan 8.230 nan 0.000 0.436 79 D N 0.705 121.123 120.400 0.030 0.000 2.182 79 D HA -0.208 4.432 4.640 -0.001 0.000 0.201 79 D C 0.835 177.138 176.300 0.004 0.000 0.986 79 D CA 1.104 55.115 54.000 0.018 0.000 0.847 79 D CB 0.006 40.821 40.800 0.025 0.000 0.942 79 D HN 0.331 nan 8.370 nan 0.000 0.467 80 N N -0.650 118.056 118.700 0.010 0.000 2.732 80 N HA 0.050 4.789 4.740 -0.001 0.000 0.235 80 N C -0.064 175.428 175.510 -0.030 0.000 1.466 80 N CA -0.240 52.792 53.050 -0.030 0.000 0.751 80 N CB -0.196 38.253 38.487 -0.063 0.000 1.317 80 N HN -0.156 nan 8.380 nan 0.000 0.525 81 L N 1.263 122.501 121.223 0.026 0.000 2.141 81 L HA 0.088 4.427 4.340 -0.001 0.000 0.209 81 L C 2.319 179.283 176.870 0.155 0.000 1.094 81 L CA 1.414 56.336 54.840 0.137 0.000 0.763 81 L CB -0.511 41.642 42.059 0.156 0.000 0.908 81 L HN 0.548 nan 8.230 nan 0.000 0.437 82 K N -0.477 119.926 120.400 0.006 0.000 2.020 82 K HA -0.205 4.115 4.320 -0.001 0.000 0.212 82 K C 1.999 178.556 176.600 -0.072 0.000 1.050 82 K CA 1.801 58.039 56.287 -0.080 0.000 0.929 82 K CB -0.528 31.849 32.500 -0.204 0.000 0.714 82 K HN 0.389 nan 8.250 nan 0.000 0.443 83 G N -0.628 108.109 108.800 -0.105 0.000 2.408 83 G HA2 -0.158 3.801 3.960 -0.001 0.000 0.215 83 G HA3 -0.158 3.801 3.960 -0.001 0.000 0.215 83 G C 1.386 176.186 174.900 -0.167 0.000 1.156 83 G CA 1.023 46.049 45.100 -0.123 0.000 0.793 83 G HN 0.341 nan 8.290 nan 0.000 0.535 84 T N 0.714 115.118 114.554 -0.250 0.000 2.869 84 T HA -0.102 4.248 4.350 -0.001 0.000 0.270 84 T C 1.506 175.855 174.700 -0.585 0.000 1.082 84 T CA 1.006 62.825 62.100 -0.468 0.000 1.123 84 T CB -0.295 68.218 68.868 -0.593 0.000 0.856 84 T HN 0.331 nan 8.240 nan 0.000 0.499 85 F N -0.219 119.649 119.950 -0.136 0.000 2.682 85 F HA 0.485 5.011 4.527 -0.001 0.000 0.308 85 F C 2.072 177.816 175.800 -0.093 0.000 1.093 85 F CA -0.295 57.630 58.000 -0.125 0.000 1.244 85 F CB -0.213 38.690 39.000 -0.163 0.000 1.052 85 F HN 0.023 nan 8.300 nan 0.000 0.573 86 A N 0.444 123.290 122.820 0.045 0.000 1.929 86 A HA -0.293 4.027 4.320 -0.001 0.000 0.221 86 A C 2.254 179.855 177.584 0.028 0.000 1.211 86 A CA 2.854 54.910 52.037 0.031 0.000 0.657 86 A CB -1.303 17.693 19.000 -0.006 0.000 0.827 86 A HN 0.339 nan 8.150 nan 0.000 0.462 87 T N 0.330 114.890 114.554 0.009 0.000 2.643 87 T HA -0.105 4.245 4.350 -0.001 0.000 0.264 87 T C 1.833 176.556 174.700 0.037 0.000 1.045 87 T CA 1.517 63.622 62.100 0.008 0.000 1.155 87 T CB -0.455 68.406 68.868 -0.011 0.000 0.863 87 T HN 0.382 nan 8.240 nan 0.000 0.420 88 L N 0.971 122.246 121.223 0.087 0.000 2.131 88 L HA -0.117 4.223 4.340 -0.001 0.000 0.210 88 L C 2.891 179.860 176.870 0.165 0.000 1.092 88 L CA 0.945 55.882 54.840 0.162 0.000 0.759 88 L CB -0.623 41.589 42.059 0.255 0.000 0.903 88 L HN 0.305 nan 8.230 nan 0.000 0.435 89 S N 0.039 115.788 115.700 0.082 0.000 2.348 89 S HA -0.258 4.211 4.470 -0.001 0.000 0.221 89 S C 1.907 176.493 174.600 -0.024 0.000 1.033 89 S CA 1.797 60.004 58.200 0.012 0.000 1.010 89 S CB -0.047 63.167 63.200 0.023 0.000 0.891 89 S HN 0.420 nan 8.310 nan 0.000 0.442 90 E N 0.297 120.485 120.200 -0.020 0.000 2.085 90 E HA -0.149 4.201 4.350 -0.001 0.000 0.194 90 E C 1.934 178.490 176.600 -0.074 0.000 0.994 90 E CA 1.267 57.635 56.400 -0.053 0.000 0.801 90 E CB -0.401 29.281 29.700 -0.030 0.000 0.743 90 E HN 0.455 nan 8.360 nan 0.000 0.453 91 L N 0.030 121.223 121.223 -0.049 0.000 1.970 91 L HA -0.195 4.144 4.340 -0.001 0.000 0.212 91 L C 1.858 178.634 176.870 -0.156 0.000 1.071 91 L CA 2.233 57.006 54.840 -0.112 0.000 0.751 91 L CB -0.655 41.321 42.059 -0.139 0.000 0.889 91 L HN 0.246 nan 8.230 nan 0.000 0.432 92 H N -2.083 116.961 119.070 -0.042 0.000 2.462 92 H HA -0.022 4.533 4.556 -0.001 0.000 0.292 92 H C 2.078 177.401 175.328 -0.009 0.000 1.049 92 H CA 1.306 57.372 56.048 0.031 0.000 1.334 92 H CB -0.300 29.544 29.762 0.135 0.000 1.404 92 H HN 0.403 nan 8.280 nan 0.000 0.544 93 C N 0.489 119.736 119.300 -0.088 0.000 4.166 93 C HA -0.054 4.406 4.460 -0.001 0.000 0.291 93 C C 1.083 175.874 174.990 -0.331 0.000 1.326 93 C CA 0.783 59.529 59.018 -0.452 0.000 1.755 93 C CB -0.705 26.530 27.740 -0.842 0.000 2.155 93 C HN 0.696 nan 8.230 nan 0.000 0.516 94 D N 0.006 120.242 120.400 -0.273 0.000 3.085 94 D HA 0.201 4.841 4.640 -0.001 0.000 0.243 94 D C 0.681 176.811 176.300 -0.282 0.000 1.232 94 D CA 0.240 54.117 54.000 -0.207 0.000 0.913 94 D CB 0.010 40.779 40.800 -0.051 0.000 1.108 94 D HN 0.280 nan 8.370 nan 0.000 0.468 95 K N -0.533 119.546 120.400 -0.536 0.000 3.179 95 K HA 0.181 4.500 4.320 -0.001 0.000 0.217 95 K C 1.281 177.692 176.600 -0.314 0.000 2.086 95 K CA 0.005 56.101 56.287 -0.318 0.000 1.488 95 K CB -0.106 32.300 32.500 -0.157 0.000 2.388 95 K HN 0.156 nan 8.250 nan 0.000 0.586 96 L N 1.049 122.126 121.223 -0.242 0.000 2.354 96 L HA 0.124 4.464 4.340 -0.001 0.000 0.212 96 L C -0.150 176.865 176.870 0.242 0.000 1.091 96 L CA 0.517 55.380 54.840 0.039 0.000 0.828 96 L CB -0.042 42.050 42.059 0.055 0.000 0.973 96 L HN 0.382 nan 8.230 nan 0.000 0.461 97 H N -1.369 117.859 119.070 0.263 0.000 2.903 97 H HA -0.100 4.455 4.556 -0.001 0.000 0.285 97 H C -0.140 175.416 175.328 0.379 0.000 1.231 97 H CA 0.151 56.390 56.048 0.319 0.000 1.135 97 H CB -2.251 27.656 29.762 0.242 0.000 1.328 97 H HN 0.045 nan 8.280 nan 0.000 0.388 98 V N 1.585 121.706 119.914 0.344 0.000 2.508 98 V HA -0.011 4.109 4.120 -0.001 0.000 0.281 98 V C 1.300 177.407 176.094 0.022 0.000 1.041 98 V CA -0.088 62.244 62.300 0.053 0.000 1.016 98 V CB 1.542 33.260 31.823 -0.175 0.000 0.984 98 V HN 0.299 nan 8.190 nan 0.000 0.478 99 D N 8.175 128.527 120.400 -0.080 0.000 2.434 99 D HA 0.044 4.684 4.640 -0.001 0.000 0.252 99 D C -1.196 174.796 176.300 -0.514 0.000 1.185 99 D CA -1.256 52.601 54.000 -0.239 0.000 0.886 99 D CB 1.776 42.472 40.800 -0.173 0.000 1.148 99 D HN 0.331 nan 8.370 nan 0.000 0.483 100 P HA -0.204 nan 4.420 nan 0.000 0.221 100 P C 0.928 177.953 177.300 -0.458 0.000 1.141 100 P CA 0.924 63.633 63.100 -0.653 0.000 0.794 100 P CB 0.348 32.003 31.700 -0.076 0.000 0.764 101 E N 1.131 121.137 120.200 -0.323 0.000 2.268 101 E HA -0.155 4.195 4.350 -0.001 0.000 0.195 101 E C 1.543 178.050 176.600 -0.155 0.000 0.995 101 E CA 1.315 57.608 56.400 -0.177 0.000 0.836 101 E CB -1.012 28.601 29.700 -0.145 0.000 0.763 101 E HN 0.320 nan 8.360 nan 0.000 0.491 102 N N -1.102 117.446 118.700 -0.253 0.000 2.463 102 N HA -0.007 4.732 4.740 -0.001 0.000 0.181 102 N C 0.485 175.974 175.510 -0.035 0.000 1.078 102 N CA 0.272 53.244 53.050 -0.130 0.000 0.902 102 N CB 0.027 38.459 38.487 -0.090 0.000 0.970 102 N HN 0.124 nan 8.380 nan 0.000 0.451 103 F N 0.828 120.774 119.950 -0.008 0.000 2.293 103 F HA 0.103 4.629 4.527 -0.001 0.000 0.297 103 F C 2.039 177.844 175.800 0.008 0.000 1.089 103 F CA 0.483 58.471 58.000 -0.021 0.000 1.377 103 F CB -0.288 38.679 39.000 -0.054 0.000 1.051 103 F HN -0.141 nan 8.300 nan 0.000 0.511 104 R N 0.425 121.021 120.500 0.160 0.000 2.092 104 R HA -0.042 4.297 4.340 -0.001 0.000 0.231 104 R C 2.291 178.631 176.300 0.067 0.000 1.119 104 R CA 0.852 57.013 56.100 0.102 0.000 0.970 104 R CB -1.048 29.284 30.300 0.052 0.000 0.864 104 R HN 0.257 nan 8.270 nan 0.000 0.440 105 L N -0.202 121.021 121.223 0.001 0.000 2.046 105 L HA -0.160 4.180 4.340 -0.001 0.000 0.208 105 L C 2.109 179.007 176.870 0.046 0.000 1.077 105 L CA 0.933 55.724 54.840 -0.080 0.000 0.747 105 L CB -0.578 41.278 42.059 -0.339 0.000 0.896 105 L HN 0.184 nan 8.230 nan 0.000 0.432 106 L N 0.457 121.740 121.223 0.101 0.000 2.083 106 L HA -0.057 4.283 4.340 -0.001 0.000 0.209 106 L C 2.367 179.314 176.870 0.128 0.000 1.083 106 L CA 2.026 56.949 54.840 0.138 0.000 0.752 106 L CB -1.056 41.124 42.059 0.202 0.000 0.899 106 L HN 0.125 nan 8.230 nan 0.000 0.433 107 G N -0.989 107.913 108.800 0.170 0.000 2.418 107 G HA2 -0.296 3.664 3.960 -0.001 0.000 0.217 107 G HA3 -0.296 3.664 3.960 -0.001 0.000 0.217 107 G C 1.453 176.411 174.900 0.096 0.000 1.158 107 G CA 0.970 46.169 45.100 0.165 0.000 0.771 107 G HN 0.564 nan 8.290 nan 0.000 0.545 108 N N 0.069 118.826 118.700 0.095 0.000 2.171 108 N HA -0.090 4.650 4.740 -0.001 0.000 0.184 108 N C 2.482 178.030 175.510 0.063 0.000 1.021 108 N CA 1.299 54.401 53.050 0.087 0.000 0.854 108 N CB -0.063 38.480 38.487 0.094 0.000 0.994 108 N HN 0.313 nan 8.380 nan 0.000 0.426 109 V N -0.135 119.823 119.914 0.073 0.000 2.427 109 V HA -0.100 4.020 4.120 -0.001 0.000 0.248 109 V C 2.042 178.112 176.094 -0.041 0.000 1.051 109 V CA 1.114 63.436 62.300 0.037 0.000 1.048 109 V CB -0.928 30.939 31.823 0.073 0.000 0.666 109 V HN 0.277 nan 8.190 nan 0.000 0.456 110 L N 0.130 121.318 121.223 -0.058 0.000 2.012 110 L HA -0.144 4.196 4.340 -0.001 0.000 0.210 110 L C 2.602 179.372 176.870 -0.167 0.000 1.073 110 L CA 2.286 57.036 54.840 -0.149 0.000 0.748 110 L CB -0.227 41.680 42.059 -0.253 0.000 0.891 110 L HN 0.294 nan 8.230 nan 0.000 0.431 111 V N -0.791 119.063 119.914 -0.100 0.000 2.407 111 V HA -0.337 3.783 4.120 -0.001 0.000 0.248 111 V C 2.618 178.589 176.094 -0.204 0.000 1.055 111 V CA 1.863 64.099 62.300 -0.106 0.000 1.049 111 V CB -0.676 31.190 31.823 0.072 0.000 0.662 111 V HN 0.622 nan 8.190 nan 0.000 0.455 112 C N -0.665 118.561 119.300 -0.122 0.000 2.440 112 C HA -0.088 4.371 4.460 -0.001 0.000 0.278 112 C C 2.749 177.630 174.990 -0.182 0.000 1.295 112 C CA 0.813 59.755 59.018 -0.127 0.000 1.738 112 C CB -0.747 26.950 27.740 -0.072 0.000 1.987 112 C HN 0.452 nan 8.230 nan 0.000 0.492 113 V N 0.915 120.707 119.914 -0.204 0.000 2.343 113 V HA -0.215 3.905 4.120 -0.001 0.000 0.247 113 V C 2.330 178.190 176.094 -0.389 0.000 1.051 113 V CA 1.739 63.879 62.300 -0.268 0.000 1.036 113 V CB -0.621 31.012 31.823 -0.315 0.000 0.654 113 V HN 0.554 nan 8.190 nan 0.000 0.451 114 L N 0.006 120.984 121.223 -0.409 0.000 2.083 114 L HA -0.152 4.187 4.340 -0.001 0.000 0.209 114 L C 2.657 179.218 176.870 -0.515 0.000 1.083 114 L CA 1.529 56.133 54.840 -0.394 0.000 0.752 114 L CB -0.700 41.028 42.059 -0.553 0.000 0.899 114 L HN 0.385 nan 8.230 nan 0.000 0.433 115 A N -1.327 121.024 122.820 -0.782 0.000 1.968 115 A HA -0.232 4.088 4.320 -0.001 0.000 0.217 115 A C 2.187 179.721 177.584 -0.083 0.000 1.169 115 A CA 1.197 52.888 52.037 -0.576 0.000 0.638 115 A CB -0.804 17.971 19.000 -0.375 0.000 0.812 115 A HN 0.509 nan 8.150 nan 0.000 0.446 116 H N -1.545 117.421 119.070 -0.173 0.000 2.357 116 H HA -0.143 4.412 4.556 -0.001 0.000 0.301 116 H C 1.976 177.323 175.328 0.032 0.000 1.082 116 H CA 1.695 57.712 56.048 -0.052 0.000 1.342 116 H CB -0.081 29.651 29.762 -0.051 0.000 1.389 116 H HN 0.742 nan 8.280 nan 0.000 0.511 117 H N -1.421 117.474 119.070 -0.292 0.000 2.403 117 H HA -0.065 4.490 4.556 -0.001 0.000 0.298 117 H C 1.434 176.449 175.328 -0.521 0.000 1.059 117 H CA 0.860 56.603 56.048 -0.509 0.000 1.363 117 H CB 0.217 29.595 29.762 -0.640 0.000 1.410 117 H HN 0.336 nan 8.280 nan 0.000 0.528 118 F N 0.408 120.358 119.950 -0.001 0.000 2.754 118 F HA 0.153 4.680 4.527 -0.001 0.000 0.297 118 F C 1.925 177.763 175.800 0.063 0.000 1.122 118 F CA 0.401 58.422 58.000 0.034 0.000 1.400 118 F CB 0.099 39.155 39.000 0.094 0.000 1.117 118 F HN 0.218 nan 8.300 nan 0.000 0.587 119 G N 1.258 110.169 108.800 0.185 0.000 2.627 119 G HA2 -0.432 3.527 3.960 -0.001 0.000 0.312 119 G HA3 -0.432 3.527 3.960 -0.001 0.000 0.312 119 G C 1.273 176.301 174.900 0.214 0.000 1.299 119 G CA 0.729 45.926 45.100 0.161 0.000 0.989 119 G HN 0.291 nan 8.290 nan 0.000 0.547 120 K N 0.272 120.764 120.400 0.153 0.000 2.144 120 K HA -0.183 4.137 4.320 -0.001 0.000 0.209 120 K C 2.374 179.069 176.600 0.159 0.000 1.047 120 K CA 1.817 58.186 56.287 0.137 0.000 0.927 120 K CB -0.226 32.329 32.500 0.092 0.000 0.716 120 K HN 0.597 nan 8.250 nan 0.000 0.454 121 E N -0.173 120.141 120.200 0.190 0.000 2.331 121 E HA -0.165 4.184 4.350 -0.001 0.000 0.199 121 E C -0.031 176.682 176.600 0.189 0.000 1.008 121 E CA 0.399 56.907 56.400 0.180 0.000 0.843 121 E CB 0.006 29.844 29.700 0.229 0.000 0.761 121 E HN 0.137 nan 8.360 nan 0.000 0.507 122 F N 2.177 122.183 119.950 0.095 0.000 2.573 122 F HA 0.064 4.590 4.527 -0.001 0.000 0.349 122 F C 0.357 176.193 175.800 0.059 0.000 1.213 122 F CA -0.437 57.602 58.000 0.064 0.000 1.300 122 F CB -0.238 38.820 39.000 0.097 0.000 1.661 122 F HN -0.230 nan 8.300 nan 0.000 0.616 123 T N 1.578 116.066 114.554 -0.109 0.000 2.802 123 T HA 0.178 4.528 4.350 -0.001 0.000 0.305 123 T C -1.605 172.985 174.700 -0.183 0.000 1.053 123 T CA -1.377 60.669 62.100 -0.091 0.000 1.058 123 T CB 1.046 69.877 68.868 -0.062 0.000 0.988 123 T HN 0.168 nan 8.240 nan 0.000 0.539 124 P HA -0.032 nan 4.420 nan 0.000 0.215 124 P C -1.465 175.769 177.300 -0.110 0.000 1.157 124 P CA 1.266 64.321 63.100 -0.073 0.000 0.874 124 P CB -1.139 30.546 31.700 -0.024 0.000 0.790 125 P HA -0.114 nan 4.420 nan 0.000 0.215 125 P C 1.564 178.780 177.300 -0.139 0.000 1.153 125 P CA 1.124 64.166 63.100 -0.097 0.000 0.853 125 P CB -0.428 31.226 31.700 -0.077 0.000 0.788 126 V N -0.250 119.537 119.914 -0.212 0.000 2.427 126 V HA -0.243 3.876 4.120 -0.001 0.000 0.248 126 V C 2.652 178.567 176.094 -0.298 0.000 1.051 126 V CA 1.718 63.864 62.300 -0.256 0.000 1.048 126 V CB -1.158 30.457 31.823 -0.347 0.000 0.666 126 V HN 0.199 nan 8.190 nan 0.000 0.456 127 Q N 0.183 119.691 119.800 -0.488 0.000 2.050 127 Q HA -0.211 4.128 4.340 -0.001 0.000 0.202 127 Q C 2.273 178.276 176.000 0.005 0.000 0.980 127 Q CA 2.008 57.641 55.803 -0.283 0.000 0.840 127 Q CB -0.255 28.395 28.738 -0.147 0.000 0.898 127 Q HN 0.611 nan 8.270 nan 0.000 0.424 128 A N 0.628 123.426 122.820 -0.037 0.000 2.019 128 A HA -0.099 4.221 4.320 -0.001 0.000 0.219 128 A C 2.205 179.781 177.584 -0.013 0.000 1.164 128 A CA 1.578 53.612 52.037 -0.004 0.000 0.644 128 A CB -0.709 18.277 19.000 -0.024 0.000 0.805 128 A HN 0.553 nan 8.150 nan 0.000 0.449 129 A N -1.520 121.267 122.820 -0.056 0.000 1.898 129 A HA -0.038 4.281 4.320 -0.001 0.000 0.216 129 A C 2.066 179.573 177.584 -0.128 0.000 1.181 129 A CA 1.449 53.413 52.037 -0.122 0.000 0.620 129 A CB -0.714 18.167 19.000 -0.197 0.000 0.819 129 A HN 0.543 nan 8.150 nan 0.000 0.442 130 Y N 0.219 120.518 120.300 -0.001 0.000 2.293 130 Y HA -0.162 4.387 4.550 -0.001 0.000 0.291 130 Y C 2.782 178.729 175.900 0.077 0.000 1.137 130 Y CA 1.578 59.718 58.100 0.067 0.000 1.202 130 Y CB -0.060 38.500 38.460 0.166 0.000 0.990 130 Y HN 0.303 nan 8.280 nan 0.000 0.537 131 Q N 0.579 120.502 119.800 0.205 0.000 2.135 131 Q HA -0.194 4.145 4.340 -0.001 0.000 0.204 131 Q C 1.982 178.041 176.000 0.099 0.000 0.981 131 Q CA 1.427 57.319 55.803 0.148 0.000 0.856 131 Q CB -0.286 28.518 28.738 0.109 0.000 0.902 131 Q HN 0.524 nan 8.270 nan 0.000 0.425 132 K N -0.052 120.381 120.400 0.054 0.000 2.026 132 K HA -0.080 4.239 4.320 -0.001 0.000 0.208 132 K C 2.267 178.886 176.600 0.032 0.000 1.048 132 K CA 1.292 57.596 56.287 0.028 0.000 0.929 132 K CB -0.194 32.301 32.500 -0.008 0.000 0.713 132 K HN -0.014 nan 8.250 nan 0.000 0.439 133 V N 1.305 121.231 119.914 0.021 0.000 2.255 133 V HA -0.236 3.884 4.120 -0.001 0.000 0.247 133 V C 2.329 178.484 176.094 0.101 0.000 1.051 133 V CA 1.587 63.905 62.300 0.029 0.000 1.018 133 V CB -0.390 31.421 31.823 -0.020 0.000 0.641 133 V HN 0.105 nan 8.190 nan 0.000 0.445 134 V N 0.101 120.125 119.914 0.182 0.000 2.392 134 V HA -0.290 3.830 4.120 -0.001 0.000 0.249 134 V C 2.624 178.795 176.094 0.128 0.000 1.059 134 V CA 2.077 64.515 62.300 0.229 0.000 1.051 134 V CB -0.905 31.062 31.823 0.241 0.000 0.658 134 V HN 0.583 nan 8.190 nan 0.000 0.455 135 A N -0.020 122.855 122.820 0.093 0.000 1.930 135 A HA -0.028 4.292 4.320 -0.001 0.000 0.217 135 A C 2.384 179.984 177.584 0.026 0.000 1.175 135 A CA 1.689 53.764 52.037 0.063 0.000 0.627 135 A CB -0.983 18.052 19.000 0.058 0.000 0.815 135 A HN 0.530 nan 8.150 nan 0.000 0.443 136 G N -0.763 108.044 108.800 0.012 0.000 2.422 136 G HA2 -0.031 3.929 3.960 -0.001 0.000 0.218 136 G HA3 -0.031 3.929 3.960 -0.001 0.000 0.218 136 G C 1.439 176.282 174.900 -0.094 0.000 1.140 136 G CA 1.130 46.218 45.100 -0.020 0.000 0.775 136 G HN 0.294 nan 8.290 nan 0.000 0.545 137 V N 1.281 121.109 119.914 -0.142 0.000 2.453 137 V HA -0.042 4.078 4.120 -0.001 0.000 0.247 137 V C 3.242 179.061 176.094 -0.458 0.000 1.048 137 V CA 1.820 63.871 62.300 -0.415 0.000 1.049 137 V CB -0.464 31.075 31.823 -0.473 0.000 0.672 137 V HN 0.445 nan 8.190 nan 0.000 0.457 138 A N 0.474 123.177 122.820 -0.195 0.000 1.930 138 A HA -0.170 4.149 4.320 -0.001 0.000 0.217 138 A C 2.045 179.614 177.584 -0.025 0.000 1.175 138 A CA 1.707 53.694 52.037 -0.083 0.000 0.627 138 A CB -0.508 18.547 19.000 0.093 0.000 0.815 138 A HN 0.607 nan 8.150 nan 0.000 0.443 139 N N 0.740 119.423 118.700 -0.027 0.000 2.171 139 N HA -0.074 4.666 4.740 -0.001 0.000 0.184 139 N C 1.938 177.427 175.510 -0.035 0.000 1.021 139 N CA 1.465 54.529 53.050 0.023 0.000 0.854 139 N CB -0.647 37.852 38.487 0.019 0.000 0.994 139 N HN 0.440 nan 8.380 nan 0.000 0.426 140 A N 1.686 124.421 122.820 -0.143 0.000 1.883 140 A HA -0.086 4.233 4.320 -0.001 0.000 0.217 140 A C 2.401 179.883 177.584 -0.170 0.000 1.186 140 A CA 1.072 53.014 52.037 -0.157 0.000 0.624 140 A CB -0.862 18.023 19.000 -0.192 0.000 0.822 140 A HN 0.203 nan 8.150 nan 0.000 0.444 141 L N -1.014 119.983 121.223 -0.377 0.000 2.093 141 L HA -0.141 4.199 4.340 -0.001 0.000 0.208 141 L C 2.842 179.656 176.870 -0.094 0.000 1.085 141 L CA 0.943 55.535 54.840 -0.414 0.000 0.755 141 L CB -0.317 41.143 42.059 -0.998 0.000 0.904 141 L HN 0.432 nan 8.230 nan 0.000 0.435 142 A N -1.575 121.332 122.820 0.144 0.000 2.235 142 A HA -0.195 4.124 4.320 -0.001 0.000 0.208 142 A C 1.851 179.672 177.584 0.395 0.000 1.172 142 A CA 0.746 53.080 52.037 0.496 0.000 0.786 142 A CB -0.737 18.625 19.000 0.604 0.000 0.804 142 A HN 0.477 nan 8.150 nan 0.000 0.479 143 H N 0.798 119.883 119.070 0.025 0.000 2.319 143 H HA -0.113 4.443 4.556 -0.001 0.000 0.297 143 H C 1.595 176.946 175.328 0.038 0.000 1.097 143 H CA 2.077 58.035 56.048 -0.150 0.000 1.285 143 H CB 0.108 29.777 29.762 -0.154 0.000 1.368 143 H HN 0.169 nan 8.280 nan 0.000 0.495 144 K N 0.071 120.438 120.400 -0.054 0.000 2.589 144 K HA -0.133 4.186 4.320 -0.001 0.000 0.195 144 K C 1.012 177.570 176.600 -0.070 0.000 1.040 144 K CA 0.637 56.849 56.287 -0.124 0.000 0.950 144 K CB -0.269 32.155 32.500 -0.126 0.000 0.781 144 K HN 0.505 nan 8.250 nan 0.000 0.486 145 Y N -0.565 119.825 120.300 0.149 0.000 2.510 145 Y HA 0.013 4.562 4.550 -0.001 0.000 0.273 145 Y C 0.945 176.887 175.900 0.070 0.000 1.119 145 Y CA -0.080 58.097 58.100 0.128 0.000 1.286 145 Y CB 0.004 38.541 38.460 0.128 0.000 1.061 145 Y HN 0.091 nan 8.280 nan 0.000 0.542 146 H N 0.000 119.080 119.070 0.017 0.000 2.539 146 H HA 0.000 4.556 4.556 -0.001 0.000 0.296 146 H CA 0.000 56.024 56.048 -0.040 0.000 1.023 146 H CB 0.000 29.707 29.762 -0.092 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496