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 1v8c_1_B DATA FIRST_RESID 1 DATA SEQUENCE PKVNLYATFR DLTGKSQLEL PGATVGEVLE NLVRAYPALK EELFEGEGLA DATA SEQUENCE ERVSVFLEGR DVRYLQGLST PLSPGATLDL FPPXXXXGFE RTFGAFPPWL DATA SEQUENCE LERYLEEWGG TREGEGVYRL PGAVVRFREV EPLKVGSLSI PQLRVEVEGE DATA SEQUENCE EAERWFERIA FAAS 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.307 177.300 0.011 0.000 1.155 1 P CA 0.000 63.108 63.100 0.013 0.000 0.800 1 P CB 0.000 31.710 31.700 0.017 0.000 0.726 2 K N 0.580 120.987 120.400 0.012 0.000 2.130 2 K HA 0.710 5.061 4.320 0.053 0.000 0.268 2 K C -0.821 175.783 176.600 0.007 0.000 0.983 2 K CA -0.609 55.682 56.287 0.006 0.000 0.893 2 K CB 1.929 34.432 32.500 0.005 0.000 1.066 2 K HN 0.242 nan 8.250 nan 0.000 0.450 3 V N 3.561 123.470 119.914 -0.009 0.000 2.443 3 V HA 0.228 4.380 4.120 0.053 0.000 0.293 3 V C -0.442 175.618 176.094 -0.056 0.000 1.021 3 V CA -1.063 61.225 62.300 -0.020 0.000 0.848 3 V CB 1.612 33.412 31.823 -0.037 0.000 0.998 3 V HN 0.605 nan 8.190 nan 0.000 0.424 4 N N 4.965 123.637 118.700 -0.046 0.000 2.455 4 N HA 0.563 5.335 4.740 0.053 0.000 0.280 4 N C -0.830 174.511 175.510 -0.282 0.000 1.055 4 N CA -0.281 52.671 53.050 -0.162 0.000 0.961 4 N CB 2.145 40.605 38.487 -0.046 0.000 1.121 4 N HN 0.528 nan 8.380 nan 0.000 0.476 5 L N 2.796 123.757 121.223 -0.436 0.000 2.307 5 L HA 0.470 4.842 4.340 0.053 0.000 0.284 5 L C -0.699 175.799 176.870 -0.620 0.000 1.023 5 L CA -0.766 53.875 54.840 -0.332 0.000 0.810 5 L CB 0.624 42.577 42.059 -0.177 0.000 1.231 5 L HN 0.389 nan 8.230 nan 0.000 0.423 6 Y N 1.003 121.195 120.300 -0.179 0.000 2.562 6 Y HA 0.654 5.234 4.550 0.051 0.000 0.343 6 Y C 0.869 176.732 175.900 -0.062 0.000 1.025 6 Y CA 0.183 58.173 58.100 -0.184 0.000 1.082 6 Y CB 1.789 39.928 38.460 -0.535 0.000 1.264 6 Y HN 0.828 nan 8.280 nan 0.000 0.478 7 A N 0.402 123.346 122.820 0.207 0.000 5.395 7 A HA -0.382 3.970 4.320 0.053 0.000 0.324 7 A C 1.886 179.451 177.584 -0.032 0.000 1.813 7 A CA 2.678 54.774 52.037 0.099 0.000 0.714 7 A CB -2.237 16.854 19.000 0.152 0.000 1.374 7 A HN 0.887 nan 8.150 nan 0.000 0.390 8 T N -0.404 114.071 114.554 -0.131 0.000 2.649 8 T HA -0.223 4.159 4.350 0.053 0.000 0.268 8 T C 1.520 176.183 174.700 -0.061 0.000 1.036 8 T CA 2.540 64.544 62.100 -0.160 0.000 1.157 8 T CB -0.537 68.153 68.868 -0.297 0.000 0.861 8 T HN 0.496 nan 8.240 nan 0.000 0.445 9 F N 1.061 120.987 119.950 -0.040 0.000 2.216 9 F HA 0.078 4.636 4.527 0.052 0.000 0.300 9 F C 2.472 178.176 175.800 -0.161 0.000 1.085 9 F CA 0.340 58.275 58.000 -0.109 0.000 1.326 9 F CB -0.743 38.184 39.000 -0.120 0.000 1.027 9 F HN 0.072 nan 8.300 nan 0.000 0.497 10 R N 0.574 121.089 120.500 0.025 0.000 2.062 10 R HA -0.119 4.253 4.340 0.053 0.000 0.229 10 R C 1.801 178.068 176.300 -0.055 0.000 1.128 10 R CA 1.694 57.754 56.100 -0.067 0.000 0.960 10 R CB -0.312 29.929 30.300 -0.099 0.000 0.855 10 R HN 0.151 nan 8.270 nan 0.000 0.432 11 D N 1.063 121.445 120.400 -0.029 0.000 2.117 11 D HA -0.198 4.474 4.640 0.053 0.000 0.197 11 D C 1.972 178.260 176.300 -0.018 0.000 0.987 11 D CA 1.011 54.997 54.000 -0.022 0.000 0.829 11 D CB -0.192 40.599 40.800 -0.014 0.000 0.961 11 D HN 0.272 nan 8.370 nan 0.000 0.460 12 L N 1.055 122.272 121.223 -0.011 0.000 1.994 12 L HA -0.181 4.191 4.340 0.053 0.000 0.208 12 L C 2.594 179.434 176.870 -0.050 0.000 1.071 12 L CA 2.147 56.984 54.840 -0.006 0.000 0.745 12 L CB -0.598 41.478 42.059 0.029 0.000 0.892 12 L HN 0.099 nan 8.230 nan 0.000 0.431 13 T N -3.385 111.070 114.554 -0.166 0.000 2.995 13 T HA 0.061 4.443 4.350 0.053 0.000 0.269 13 T C 1.526 176.157 174.700 -0.115 0.000 1.091 13 T CA 0.699 62.602 62.100 -0.329 0.000 1.128 13 T CB -0.345 68.098 68.868 -0.707 0.000 0.891 13 T HN 0.712 nan 8.240 nan 0.000 0.492 14 G N 1.219 109.972 108.800 -0.079 0.000 2.148 14 G HA2 -0.211 3.781 3.960 0.053 0.000 0.254 14 G HA3 -0.211 3.781 3.960 0.053 0.000 0.254 14 G C -0.054 174.819 174.900 -0.046 0.000 0.981 14 G CA 0.295 45.373 45.100 -0.036 0.000 0.670 14 G HN 0.649 nan 8.290 nan 0.000 0.528 15 K N -0.011 120.336 120.400 -0.088 0.000 2.324 15 K HA 0.655 5.006 4.320 0.053 0.000 0.253 15 K C 0.763 177.288 176.600 -0.125 0.000 0.932 15 K CA -0.387 55.850 56.287 -0.084 0.000 0.799 15 K CB 1.727 34.185 32.500 -0.069 0.000 1.154 15 K HN 0.012 nan 8.250 nan 0.000 0.425 16 S N 0.898 116.526 115.700 -0.120 0.000 2.470 16 S HA -0.015 4.487 4.470 0.053 0.000 0.222 16 S C 0.337 174.818 174.600 -0.199 0.000 1.024 16 S CA 0.486 58.578 58.200 -0.180 0.000 0.931 16 S CB 0.344 63.456 63.200 -0.147 0.000 0.791 16 S HN 0.569 nan 8.310 nan 0.000 0.513 17 Q N 0.028 119.752 119.800 -0.127 0.000 2.391 17 Q HA 0.592 4.963 4.340 0.053 0.000 0.279 17 Q C -2.194 173.772 176.000 -0.057 0.000 1.028 17 Q CA -0.541 55.202 55.803 -0.101 0.000 0.836 17 Q CB 1.262 29.953 28.738 -0.077 0.000 1.414 17 Q HN 0.196 nan 8.270 nan 0.000 0.397 18 L N 1.774 122.972 121.223 -0.042 0.000 2.388 18 L HA 0.544 4.915 4.340 0.053 0.000 0.264 18 L C -0.972 175.898 176.870 -0.001 0.000 0.998 18 L CA -0.958 53.878 54.840 -0.006 0.000 0.817 18 L CB 2.265 44.333 42.059 0.016 0.000 1.338 18 L HN 0.650 nan 8.230 nan 0.000 0.414 19 E N 2.830 123.035 120.200 0.010 0.000 2.092 19 E HA 0.645 5.026 4.350 0.053 0.000 0.271 19 E C -1.739 174.869 176.600 0.014 0.000 0.919 19 E CA -0.103 56.303 56.400 0.008 0.000 0.760 19 E CB 0.877 30.581 29.700 0.006 0.000 1.106 19 E HN 0.424 nan 8.360 nan 0.000 0.408 20 L N 6.324 127.555 121.223 0.013 0.000 2.401 20 L HA 0.631 5.002 4.340 0.053 0.000 0.266 20 L C -2.171 174.707 176.870 0.013 0.000 0.991 20 L CA -2.380 52.470 54.840 0.016 0.000 0.818 20 L CB 2.450 44.522 42.059 0.022 0.000 1.321 20 L HN 0.535 nan 8.230 nan 0.000 0.413 21 P HA 0.427 nan 4.420 nan 0.000 0.276 21 P C -0.485 176.823 177.300 0.014 0.000 1.244 21 P CA -0.093 63.013 63.100 0.010 0.000 0.801 21 P CB 1.573 33.277 31.700 0.006 0.000 1.006 22 G N -0.611 108.197 108.800 0.014 0.000 2.249 22 G HA2 0.327 4.319 3.960 0.053 0.000 0.252 22 G HA3 0.327 4.319 3.960 0.053 0.000 0.252 22 G C -0.155 174.755 174.900 0.016 0.000 1.697 22 G CA -0.000 45.110 45.100 0.017 0.000 0.916 22 G HN 0.434 nan 8.290 nan 0.000 0.725 23 A N 0.613 123.443 122.820 0.015 0.000 2.308 23 A HA 0.687 5.039 4.320 0.053 0.000 0.217 23 A C 1.301 178.895 177.584 0.017 0.000 1.216 23 A CA 1.753 53.798 52.037 0.014 0.000 0.864 23 A CB 0.062 19.068 19.000 0.011 0.000 0.902 23 A HN 2.178 nan 8.150 nan 0.000 0.499 24 T N -5.657 108.909 114.554 0.021 0.000 2.883 24 T HA 0.425 4.807 4.350 0.053 0.000 0.301 24 T C 0.751 175.469 174.700 0.030 0.000 1.158 24 T CA 0.055 62.169 62.100 0.023 0.000 1.007 24 T CB 1.214 70.097 68.868 0.024 0.000 1.186 24 T HN -0.005 nan 8.240 nan 0.000 0.499 25 V N 1.769 121.699 119.914 0.026 0.000 2.332 25 V HA -0.058 4.093 4.120 0.053 0.000 0.248 25 V C 2.882 179.005 176.094 0.049 0.000 1.055 25 V CA 2.731 65.045 62.300 0.023 0.000 1.038 25 V CB -1.410 30.414 31.823 0.002 0.000 0.651 25 V HN 1.116 nan 8.190 nan 0.000 0.450 26 G N -0.726 108.119 108.800 0.076 0.000 2.446 26 G HA2 -0.271 3.721 3.960 0.053 0.000 0.217 26 G HA3 -0.271 3.721 3.960 0.053 0.000 0.217 26 G C 1.463 176.464 174.900 0.168 0.000 1.168 26 G CA 1.012 46.209 45.100 0.163 0.000 0.771 26 G HN 0.570 nan 8.290 nan 0.000 0.551 27 E N -0.250 120.003 120.200 0.087 0.000 2.085 27 E HA -0.105 4.277 4.350 0.053 0.000 0.194 27 E C 2.757 179.399 176.600 0.070 0.000 0.994 27 E CA 1.090 57.527 56.400 0.062 0.000 0.801 27 E CB -0.139 29.581 29.700 0.033 0.000 0.743 27 E HN 0.310 nan 8.360 nan 0.000 0.453 28 V N 1.369 121.319 119.914 0.061 0.000 2.343 28 V HA -0.244 3.908 4.120 0.053 0.000 0.247 28 V C 2.261 178.393 176.094 0.062 0.000 1.051 28 V CA 1.402 63.730 62.300 0.046 0.000 1.036 28 V CB -0.405 31.434 31.823 0.027 0.000 0.654 28 V HN 0.277 nan 8.190 nan 0.000 0.451 29 L N -0.433 120.844 121.223 0.090 0.000 2.093 29 L HA -0.160 4.211 4.340 0.053 0.000 0.208 29 L C 2.579 179.626 176.870 0.295 0.000 1.085 29 L CA 1.498 56.395 54.840 0.095 0.000 0.755 29 L CB -0.630 41.400 42.059 -0.048 0.000 0.904 29 L HN 0.399 nan 8.230 nan 0.000 0.435 30 E N 0.148 120.540 120.200 0.320 0.000 2.051 30 E HA -0.197 4.185 4.350 0.053 0.000 0.192 30 E C 1.885 178.547 176.600 0.104 0.000 0.991 30 E CA 1.101 57.611 56.400 0.183 0.000 0.799 30 E CB -0.106 29.610 29.700 0.026 0.000 0.748 30 E HN 0.482 nan 8.360 nan 0.000 0.449 31 N N 0.908 119.653 118.700 0.075 0.000 2.244 31 N HA -0.128 4.644 4.740 0.053 0.000 0.183 31 N C 1.919 177.464 175.510 0.058 0.000 1.016 31 N CA 0.522 53.599 53.050 0.045 0.000 0.866 31 N CB -0.179 38.327 38.487 0.031 0.000 0.980 31 N HN 0.097 nan 8.380 nan 0.000 0.430 32 L N 1.594 122.860 121.223 0.072 0.000 2.017 32 L HA -0.118 4.254 4.340 0.053 0.000 0.208 32 L C 2.320 179.255 176.870 0.109 0.000 1.073 32 L CA 1.291 56.176 54.840 0.077 0.000 0.745 32 L CB -0.876 41.185 42.059 0.003 0.000 0.894 32 L HN 0.083 nan 8.230 nan 0.000 0.432 33 V N -1.962 118.023 119.914 0.119 0.000 2.407 33 V HA -0.264 3.888 4.120 0.053 0.000 0.248 33 V C 2.584 178.726 176.094 0.079 0.000 1.055 33 V CA 1.941 64.316 62.300 0.125 0.000 1.049 33 V CB -1.018 30.923 31.823 0.197 0.000 0.662 33 V HN 0.511 nan 8.190 nan 0.000 0.455 34 R N 1.005 121.534 120.500 0.048 0.000 2.105 34 R HA -0.028 4.343 4.340 0.053 0.000 0.239 34 R C 2.584 178.858 176.300 -0.044 0.000 1.135 34 R CA 1.620 57.720 56.100 -0.000 0.000 0.967 34 R CB -0.757 29.537 30.300 -0.010 0.000 0.861 34 R HN 0.651 nan 8.270 nan 0.000 0.442 35 A N 0.280 123.079 122.820 -0.035 0.000 1.898 35 A HA -0.105 4.247 4.320 0.053 0.000 0.216 35 A C 0.289 177.580 177.584 -0.489 0.000 1.181 35 A CA 1.003 52.917 52.037 -0.206 0.000 0.620 35 A CB -0.016 18.968 19.000 -0.026 0.000 0.819 35 A HN 0.314 nan 8.150 nan 0.000 0.442 36 Y N -1.697 118.593 120.300 -0.016 0.000 2.681 36 Y HA 0.356 4.937 4.550 0.052 0.000 0.347 36 Y C -2.120 173.778 175.900 -0.003 0.000 1.029 36 Y CA -2.174 55.919 58.100 -0.012 0.000 1.279 36 Y CB 1.076 39.523 38.460 -0.022 0.000 1.096 36 Y HN 0.128 nan 8.280 nan 0.000 0.580 37 P HA -0.275 nan 4.420 nan 0.000 0.217 37 P C 1.440 178.792 177.300 0.087 0.000 1.148 37 P CA 2.109 65.253 63.100 0.073 0.000 0.834 37 P CB 0.364 32.086 31.700 0.036 0.000 0.783 38 A N -1.286 121.596 122.820 0.104 0.000 2.225 38 A HA -0.098 4.253 4.320 0.053 0.000 0.215 38 A C 1.783 179.424 177.584 0.095 0.000 1.164 38 A CA 1.067 53.161 52.037 0.095 0.000 0.710 38 A CB -1.310 17.751 19.000 0.102 0.000 0.780 38 A HN 0.214 nan 8.150 nan 0.000 0.473 39 L N -1.594 119.682 121.223 0.088 0.000 2.640 39 L HA 0.098 4.469 4.340 0.053 0.000 0.230 39 L C 2.052 178.959 176.870 0.062 0.000 1.123 39 L CA 0.408 55.278 54.840 0.050 0.000 0.900 39 L CB -0.163 41.860 42.059 -0.060 0.000 1.146 39 L HN 0.410 nan 8.230 nan 0.000 0.484 40 K N 1.495 121.957 120.400 0.104 0.000 2.020 40 K HA -0.227 4.124 4.320 0.053 0.000 0.212 40 K C 1.674 178.372 176.600 0.163 0.000 1.050 40 K CA 1.913 58.297 56.287 0.162 0.000 0.929 40 K CB 0.085 32.658 32.500 0.122 0.000 0.714 40 K HN 0.345 nan 8.250 nan 0.000 0.443 41 E N -0.073 120.195 120.200 0.112 0.000 2.285 41 E HA -0.118 4.264 4.350 0.053 0.000 0.194 41 E C 1.255 177.908 176.600 0.088 0.000 0.997 41 E CA 0.768 57.228 56.400 0.099 0.000 0.845 41 E CB 0.199 29.945 29.700 0.077 0.000 0.782 41 E HN 0.479 nan 8.360 nan 0.000 0.491 42 E N 0.072 120.326 120.200 0.091 0.000 2.489 42 E HA 0.046 4.427 4.350 0.053 0.000 0.193 42 E C 1.369 178.006 176.600 0.062 0.000 1.057 42 E CA 0.227 56.697 56.400 0.116 0.000 0.866 42 E CB 0.421 30.250 29.700 0.215 0.000 0.916 42 E HN 0.241 nan 8.360 nan 0.000 0.500 43 L N -1.254 119.944 121.223 -0.042 0.000 2.885 43 L HA 0.268 4.640 4.340 0.053 0.000 0.251 43 L C -0.014 176.606 176.870 -0.416 0.000 1.071 43 L CA -0.030 54.651 54.840 -0.265 0.000 0.956 43 L CB 0.619 42.421 42.059 -0.428 0.000 1.483 43 L HN -0.034 nan 8.230 nan 0.000 0.525 44 F N 0.461 120.412 119.950 0.002 0.000 2.546 44 F HA 0.435 4.993 4.527 0.052 0.000 0.320 44 F C 0.267 176.069 175.800 0.003 0.000 1.076 44 F CA -0.776 57.222 58.000 -0.003 0.000 0.928 44 F CB 1.620 40.615 39.000 -0.008 0.000 1.189 44 F HN -0.191 nan 8.300 nan 0.000 0.465 45 E N 2.250 122.587 120.200 0.229 0.000 3.167 45 E HA 0.426 4.808 4.350 0.053 0.000 0.212 45 E C 0.724 177.385 176.600 0.101 0.000 1.143 45 E CA -0.016 56.456 56.400 0.121 0.000 1.002 45 E CB 0.803 30.548 29.700 0.074 0.000 1.315 45 E HN 0.841 nan 8.360 nan 0.000 0.422 46 G N 2.685 111.537 108.800 0.086 0.000 2.650 46 G HA2 -0.307 3.685 3.960 0.053 0.000 0.264 46 G HA3 -0.307 3.685 3.960 0.053 0.000 0.264 46 G C 0.604 175.492 174.900 -0.021 0.000 1.263 46 G CA -0.096 45.017 45.100 0.022 0.000 0.960 46 G HN 0.351 nan 8.290 nan 0.000 0.548 47 E N 2.090 122.276 120.200 -0.022 0.000 2.474 47 E HA 0.305 4.687 4.350 0.053 0.000 0.195 47 E C 1.278 177.904 176.600 0.044 0.000 1.039 47 E CA 0.833 57.193 56.400 -0.067 0.000 0.881 47 E CB 0.492 30.157 29.700 -0.059 0.000 0.970 47 E HN 0.753 nan 8.360 nan 0.000 0.486 48 G N 0.739 109.612 108.800 0.120 0.000 2.521 48 G HA2 0.436 4.428 3.960 0.053 0.000 0.323 48 G HA3 0.436 4.428 3.960 0.053 0.000 0.323 48 G C -0.751 174.305 174.900 0.259 0.000 1.211 48 G CA -0.629 44.565 45.100 0.157 0.000 0.979 48 G HN 0.078 nan 8.290 nan 0.000 0.490 49 L N 0.975 122.274 121.223 0.127 0.000 2.397 49 L HA 0.640 5.011 4.340 0.053 0.000 0.271 49 L C 1.056 177.912 176.870 -0.024 0.000 1.148 49 L CA -0.295 54.542 54.840 -0.005 0.000 0.825 49 L CB 0.548 42.564 42.059 -0.071 0.000 1.117 49 L HN 0.768 nan 8.230 nan 0.000 0.456 50 A N 3.756 126.531 122.820 -0.074 0.000 2.409 50 A HA 0.198 4.549 4.320 0.053 0.000 0.246 50 A C 0.902 178.464 177.584 -0.037 0.000 1.099 50 A CA 0.604 52.622 52.037 -0.031 0.000 0.789 50 A CB -0.031 18.950 19.000 -0.031 0.000 1.053 50 A HN 0.941 nan 8.150 nan 0.000 0.503 51 E N -1.155 119.034 120.200 -0.019 0.000 2.447 51 E HA 0.078 4.460 4.350 0.053 0.000 0.204 51 E C 1.092 177.679 176.600 -0.023 0.000 0.977 51 E CA -0.277 56.105 56.400 -0.030 0.000 0.950 51 E CB 0.122 29.809 29.700 -0.022 0.000 0.975 51 E HN 0.511 nan 8.360 nan 0.000 0.496 52 R N 1.090 121.590 120.500 -0.000 0.000 2.223 52 R HA 0.239 4.611 4.340 0.053 0.000 0.198 52 R C 0.916 177.236 176.300 0.034 0.000 0.984 52 R CA 0.089 56.197 56.100 0.013 0.000 1.018 52 R CB 0.112 30.427 30.300 0.025 0.000 0.945 52 R HN 0.142 nan 8.270 nan 0.000 0.479 53 V N 0.988 120.930 119.914 0.047 0.000 2.953 53 V HA 0.255 4.407 4.120 0.053 0.000 0.304 53 V C -0.290 175.839 176.094 0.059 0.000 1.073 53 V CA -0.140 62.224 62.300 0.106 0.000 1.064 53 V CB 1.759 33.657 31.823 0.125 0.000 1.047 53 V HN 0.136 nan 8.190 nan 0.000 0.478 54 S N 3.352 119.140 115.700 0.147 0.000 2.532 54 S HA 0.698 5.200 4.470 0.053 0.000 0.299 54 S C -1.015 173.676 174.600 0.152 0.000 1.105 54 S CA -0.477 57.764 58.200 0.068 0.000 1.018 54 S CB 1.733 65.032 63.200 0.164 0.000 1.021 54 S HN 0.653 nan 8.310 nan 0.000 0.483 55 V N 4.053 123.892 119.914 -0.125 0.000 2.531 55 V HA 0.594 4.746 4.120 0.053 0.000 0.301 55 V C -1.364 174.598 176.094 -0.221 0.000 1.034 55 V CA -0.595 61.690 62.300 -0.025 0.000 0.865 55 V CB 1.057 32.836 31.823 -0.072 0.000 0.995 55 V HN 0.800 nan 8.190 nan 0.000 0.424 56 F N 4.647 124.669 119.950 0.120 0.000 2.520 56 F HA 0.670 5.224 4.527 0.044 0.000 0.322 56 F C -0.332 175.518 175.800 0.084 0.000 1.103 56 F CA -0.855 57.202 58.000 0.095 0.000 0.926 56 F CB 1.959 41.035 39.000 0.127 0.000 1.154 56 F HN 0.326 nan 8.300 nan 0.000 0.453 57 L N 4.478 125.831 121.223 0.217 0.000 2.276 57 L HA 0.489 4.861 4.340 0.053 0.000 0.286 57 L C 0.028 176.998 176.870 0.166 0.000 1.024 57 L CA -0.342 54.588 54.840 0.150 0.000 0.826 57 L CB 0.207 42.320 42.059 0.090 0.000 1.211 57 L HN 0.630 nan 8.230 nan 0.000 0.422 58 E N 4.186 124.472 120.200 0.143 0.000 2.328 58 E HA -0.268 4.114 4.350 0.053 0.000 0.233 58 E C 1.021 177.725 176.600 0.174 0.000 1.219 58 E CA 1.039 57.507 56.400 0.113 0.000 0.717 58 E CB -1.854 27.890 29.700 0.073 0.000 1.210 58 E HN 1.220 nan 8.360 nan 0.000 0.381 59 G N -0.339 108.578 108.800 0.195 0.000 2.176 59 G HA2 -0.360 3.632 3.960 0.053 0.000 0.253 59 G HA3 -0.360 3.632 3.960 0.053 0.000 0.253 59 G C 0.214 175.279 174.900 0.274 0.000 0.979 59 G CA 0.428 45.638 45.100 0.184 0.000 0.641 59 G HN 0.317 nan 8.290 nan 0.000 0.530 60 R N 0.732 121.416 120.500 0.307 0.000 2.387 60 R HA 0.354 4.726 4.340 0.053 0.000 0.314 60 R C -0.969 175.429 176.300 0.163 0.000 0.958 60 R CA -0.892 55.333 56.100 0.208 0.000 0.846 60 R CB 1.315 31.681 30.300 0.111 0.000 1.147 60 R HN 0.188 nan 8.270 nan 0.000 0.447 61 D N 3.081 123.496 120.400 0.024 0.000 2.434 61 D HA -0.040 4.631 4.640 0.053 0.000 0.252 61 D C 1.419 177.590 176.300 -0.214 0.000 1.185 61 D CA 0.065 53.795 54.000 -0.449 0.000 0.886 61 D CB 1.358 41.921 40.800 -0.395 0.000 1.148 61 D HN 0.404 nan 8.370 nan 0.000 0.483 62 V N 2.994 122.757 119.914 -0.253 0.000 2.867 62 V HA -0.159 3.993 4.120 0.053 0.000 0.260 62 V C 2.090 178.075 176.094 -0.181 0.000 1.099 62 V CA 1.008 63.221 62.300 -0.146 0.000 1.122 62 V CB -0.586 31.169 31.823 -0.114 0.000 0.708 62 V HN 0.435 nan 8.190 nan 0.000 0.490 63 R N -0.894 119.413 120.500 -0.321 0.000 2.152 63 R HA -0.052 4.320 4.340 0.053 0.000 0.232 63 R C 1.829 177.896 176.300 -0.387 0.000 1.117 63 R CA 1.857 57.719 56.100 -0.397 0.000 0.981 63 R CB -0.357 29.597 30.300 -0.577 0.000 0.870 63 R HN 0.635 nan 8.270 nan 0.000 0.451 64 Y N -0.224 120.002 120.300 -0.124 0.000 2.466 64 Y HA 0.131 4.707 4.550 0.043 0.000 0.272 64 Y C 1.417 177.273 175.900 -0.074 0.000 1.169 64 Y CA 0.148 58.189 58.100 -0.098 0.000 1.285 64 Y CB 0.155 38.546 38.460 -0.114 0.000 1.078 64 Y HN -0.045 nan 8.280 nan 0.000 0.523 65 L N -1.048 120.195 121.223 0.034 0.000 2.578 65 L HA 0.139 4.511 4.340 0.053 0.000 0.193 65 L C 0.669 177.538 176.870 -0.002 0.000 1.422 65 L CA -0.060 54.792 54.840 0.020 0.000 2.947 65 L CB -0.123 41.943 42.059 0.012 0.000 2.780 65 L HN -0.160 nan 8.230 nan 0.000 1.031 66 Q N -0.216 119.576 119.800 -0.013 0.000 2.135 66 Q HA 0.320 4.692 4.340 0.053 0.000 0.231 66 Q C 0.358 176.342 176.000 -0.026 0.000 0.817 66 Q CA 0.420 56.214 55.803 -0.014 0.000 1.073 66 Q CB 1.084 29.820 28.738 -0.003 0.000 1.176 66 Q HN 0.666 nan 8.270 nan 0.000 0.478 67 G N 0.976 109.746 108.800 -0.050 0.000 2.611 67 G HA2 -0.391 3.601 3.960 0.053 0.000 0.301 67 G HA3 -0.391 3.601 3.960 0.053 0.000 0.301 67 G C 0.763 175.644 174.900 -0.032 0.000 1.233 67 G CA 0.369 45.434 45.100 -0.060 0.000 0.993 67 G HN 0.331 nan 8.290 nan 0.000 0.553 68 L N 0.837 122.055 121.223 -0.008 0.000 2.275 68 L HA 0.015 4.386 4.340 0.053 0.000 0.215 68 L C 2.859 179.744 176.870 0.025 0.000 1.119 68 L CA 1.594 56.449 54.840 0.026 0.000 0.790 68 L CB -0.307 41.799 42.059 0.078 0.000 0.919 68 L HN 0.428 nan 8.230 nan 0.000 0.443 69 S N -1.431 114.276 115.700 0.012 0.000 2.562 69 S HA -0.011 4.490 4.470 0.053 0.000 0.221 69 S C 0.879 175.484 174.600 0.009 0.000 0.975 69 S CA 0.087 58.293 58.200 0.011 0.000 0.918 69 S CB -0.184 63.020 63.200 0.006 0.000 0.772 69 S HN 0.337 nan 8.310 nan 0.000 0.531 70 T N 5.607 120.164 114.554 0.005 0.000 2.792 70 T HA 0.086 4.468 4.350 0.053 0.000 0.286 70 T C -2.263 172.444 174.700 0.013 0.000 0.970 70 T CA -0.689 61.415 62.100 0.007 0.000 1.187 70 T CB 0.289 69.158 68.868 0.002 0.000 0.915 70 T HN 0.212 nan 8.240 nan 0.000 0.529 71 P HA 0.279 nan 4.420 nan 0.000 0.271 71 P C -0.769 176.543 177.300 0.019 0.000 1.218 71 P CA -0.291 62.818 63.100 0.016 0.000 0.780 71 P CB 0.827 32.536 31.700 0.014 0.000 0.901 72 L N 1.429 122.663 121.223 0.018 0.000 2.401 72 L HA 0.371 4.743 4.340 0.053 0.000 0.266 72 L C 0.784 177.664 176.870 0.017 0.000 0.991 72 L CA -0.785 54.067 54.840 0.020 0.000 0.818 72 L CB 2.255 44.327 42.059 0.022 0.000 1.321 72 L HN 0.426 nan 8.230 nan 0.000 0.413 73 S N 0.974 116.684 115.700 0.017 0.000 2.672 73 S HA 0.488 4.990 4.470 0.053 0.000 0.276 73 S C -2.106 172.501 174.600 0.013 0.000 1.207 73 S CA -1.225 56.983 58.200 0.013 0.000 1.002 73 S CB 1.595 64.802 63.200 0.012 0.000 0.998 73 S HN 0.401 nan 8.310 nan 0.000 0.542 74 P HA 0.045 nan 4.420 nan 0.000 0.218 74 P C 1.263 178.569 177.300 0.010 0.000 1.148 74 P CA 1.395 64.501 63.100 0.009 0.000 0.822 74 P CB -0.335 31.369 31.700 0.007 0.000 0.784 75 G N -1.180 107.626 108.800 0.009 0.000 3.181 75 G HA2 0.270 4.262 3.960 0.053 0.000 0.219 75 G HA3 0.270 4.262 3.960 0.053 0.000 0.219 75 G C 0.462 175.369 174.900 0.012 0.000 1.182 75 G CA 0.123 45.228 45.100 0.009 0.000 0.791 75 G HN 0.390 nan 8.290 nan 0.000 0.537 76 A N 0.065 122.895 122.820 0.016 0.000 2.445 76 A HA 0.594 4.945 4.320 0.053 0.000 0.242 76 A C 0.252 177.853 177.584 0.028 0.000 1.075 76 A CA 0.296 52.347 52.037 0.024 0.000 0.777 76 A CB 0.443 19.459 19.000 0.027 0.000 1.013 76 A HN 0.125 nan 8.150 nan 0.000 0.493 77 T N 2.711 117.288 114.554 0.039 0.000 2.812 77 T HA 0.548 4.929 4.350 0.053 0.000 0.282 77 T C -0.506 174.240 174.700 0.076 0.000 0.990 77 T CA -0.160 61.969 62.100 0.048 0.000 0.960 77 T CB 0.607 69.502 68.868 0.044 0.000 0.948 77 T HN 0.464 nan 8.240 nan 0.000 0.438 78 L N 2.864 124.133 121.223 0.078 0.000 2.329 78 L HA 0.590 4.962 4.340 0.053 0.000 0.279 78 L C -0.609 176.347 176.870 0.144 0.000 1.014 78 L CA -1.050 53.856 54.840 0.111 0.000 0.814 78 L CB 1.652 43.752 42.059 0.069 0.000 1.257 78 L HN 0.500 nan 8.230 nan 0.000 0.424 79 D N 3.770 124.316 120.400 0.242 0.000 2.344 79 D HA 0.552 5.224 4.640 0.053 0.000 0.239 79 D C -0.643 175.818 176.300 0.269 0.000 1.064 79 D CA -0.077 54.088 54.000 0.276 0.000 0.829 79 D CB 2.099 43.119 40.800 0.365 0.000 1.129 79 D HN 0.206 nan 8.370 nan 0.000 0.506 80 L N 2.569 123.846 121.223 0.090 0.000 2.313 80 L HA 0.531 4.903 4.340 0.053 0.000 0.283 80 L C -0.791 176.157 176.870 0.131 0.000 1.013 80 L CA -0.856 54.090 54.840 0.177 0.000 0.816 80 L CB 0.888 42.984 42.059 0.063 0.000 1.236 80 L HN 0.163 nan 8.230 nan 0.000 0.419 81 F N 3.558 123.736 119.950 0.380 0.000 2.507 81 F HA 0.570 5.126 4.527 0.048 0.000 0.325 81 F C -2.038 173.802 175.800 0.066 0.000 1.116 81 F CA -2.256 55.852 58.000 0.180 0.000 0.930 81 F CB 1.606 40.609 39.000 0.005 0.000 1.146 81 F HN 0.254 nan 8.300 nan 0.000 0.447 82 P HA 0.247 nan 4.420 nan 0.000 0.279 82 P C -2.518 174.737 177.300 -0.075 0.000 1.282 82 P CA -1.210 61.604 63.100 -0.476 0.000 0.788 82 P CB 0.181 31.254 31.700 -1.045 0.000 1.139 89 F N 0.268 120.137 119.950 -0.136 0.000 2.588 89 F HA 0.772 5.333 4.527 0.058 0.000 0.310 89 F C 0.116 175.771 175.800 -0.241 0.000 1.082 89 F CA -0.942 56.846 58.000 -0.353 0.000 0.929 89 F CB 2.756 41.185 39.000 -0.951 0.000 1.254 89 F HN 0.780 nan 8.300 nan 0.000 0.455 90 E N 0.897 121.152 120.200 0.091 0.000 2.412 90 E HA 0.782 5.164 4.350 0.053 0.000 0.279 90 E C -1.603 175.259 176.600 0.437 0.000 0.984 90 E CA -1.349 55.250 56.400 0.331 0.000 0.788 90 E CB 3.481 33.309 29.700 0.215 0.000 1.277 90 E HN 0.689 nan 8.360 nan 0.000 0.455 91 R N 0.621 121.355 120.500 0.390 0.000 2.629 91 R HA 0.376 4.748 4.340 0.053 0.000 0.266 91 R C -1.579 174.646 176.300 -0.126 0.000 1.051 91 R CA -0.495 55.644 56.100 0.065 0.000 0.895 91 R CB 2.544 32.749 30.300 -0.158 0.000 1.246 91 R HN 0.661 nan 8.270 nan 0.000 0.459 92 T N 4.087 118.534 114.554 -0.178 0.000 2.743 92 T HA 0.416 4.798 4.350 0.053 0.000 0.292 92 T C -0.824 173.763 174.700 -0.189 0.000 0.972 92 T CA -0.131 61.928 62.100 -0.068 0.000 0.967 92 T CB 0.040 68.917 68.868 0.014 0.000 0.926 92 T HN 0.222 nan 8.240 nan 0.000 0.459 93 F N 1.801 121.824 119.950 0.121 0.000 2.404 93 F HA 0.531 5.087 4.527 0.049 0.000 0.345 93 F C 1.239 177.098 175.800 0.098 0.000 1.110 93 F CA -0.708 57.346 58.000 0.089 0.000 1.130 93 F CB 1.010 40.089 39.000 0.132 0.000 1.129 93 F HN 0.592 nan 8.300 nan 0.000 0.500 94 G N 1.851 110.785 108.800 0.223 0.000 2.333 94 G HA2 0.455 4.447 3.960 0.053 0.000 0.290 94 G HA3 0.455 4.447 3.960 0.053 0.000 0.290 94 G C 0.200 175.200 174.900 0.166 0.000 1.150 94 G CA -0.145 45.048 45.100 0.155 0.000 0.895 94 G HN 1.312 nan 8.290 nan 0.000 0.444 95 A N 1.604 124.517 122.820 0.154 0.000 2.791 95 A HA -0.205 4.147 4.320 0.053 0.000 0.292 95 A C -0.007 177.689 177.584 0.187 0.000 1.487 95 A CA 0.680 52.799 52.037 0.136 0.000 0.760 95 A CB -1.972 17.087 19.000 0.098 0.000 1.031 95 A HN 1.617 nan 8.150 nan 0.000 0.503 96 F N 2.017 121.961 119.950 -0.011 0.000 2.307 96 F HA 0.522 5.085 4.527 0.060 0.000 0.369 96 F C -1.965 173.737 175.800 -0.163 0.000 1.076 96 F CA -2.872 55.054 58.000 -0.125 0.000 1.149 96 F CB 1.194 40.094 39.000 -0.166 0.000 1.410 96 F HN 0.207 nan 8.300 nan 0.000 0.481 97 P HA 0.097 nan 4.420 nan 0.000 0.264 97 P C -2.436 174.430 177.300 -0.724 0.000 1.193 97 P CA -0.859 62.006 63.100 -0.392 0.000 0.763 97 P CB 1.001 32.513 31.700 -0.314 0.000 0.810 98 P HA -0.155 nan 4.420 nan 0.000 0.216 98 P C 1.700 178.739 177.300 -0.434 0.000 1.153 98 P CA 1.562 64.391 63.100 -0.452 0.000 0.858 98 P CB -0.528 31.136 31.700 -0.059 0.000 0.789 99 W N -0.108 121.045 121.300 -0.245 0.000 2.374 99 W HA -0.104 4.590 4.660 0.057 0.000 0.288 99 W C 1.360 177.716 176.519 -0.272 0.000 1.218 99 W CA 0.349 57.575 57.345 -0.198 0.000 1.245 99 W CB -1.591 27.795 29.460 -0.124 0.000 1.126 99 W HN -0.081 nan 8.180 nan 0.000 0.545 100 L N 1.651 121.992 121.223 -1.469 0.000 2.044 100 L HA -0.082 4.289 4.340 0.053 0.000 0.205 100 L C 2.622 179.025 176.870 -0.779 0.000 1.075 100 L CA 1.790 55.808 54.840 -1.370 0.000 0.747 100 L CB -1.462 39.773 42.059 -1.374 0.000 0.903 100 L HN 0.024 nan 8.230 nan 0.000 0.435 101 L N -0.136 120.494 121.223 -0.989 0.000 2.042 101 L HA -0.215 4.156 4.340 0.053 0.000 0.210 101 L C 2.317 178.769 176.870 -0.698 0.000 1.076 101 L CA 1.866 56.184 54.840 -0.871 0.000 0.749 101 L CB -0.825 40.472 42.059 -1.269 0.000 0.893 101 L HN 0.425 nan 8.230 nan 0.000 0.432 102 E N -0.657 119.134 120.200 -0.682 0.000 2.077 102 E HA -0.275 4.107 4.350 0.053 0.000 0.193 102 E C 2.322 178.670 176.600 -0.420 0.000 0.989 102 E CA 1.280 57.341 56.400 -0.566 0.000 0.800 102 E CB -0.231 29.327 29.700 -0.236 0.000 0.746 102 E HN 0.465 nan 8.360 nan 0.000 0.452 103 R N -0.157 120.126 120.500 -0.362 0.000 2.096 103 R HA -0.174 4.198 4.340 0.053 0.000 0.235 103 R C 1.886 177.891 176.300 -0.492 0.000 1.127 103 R CA 1.254 57.155 56.100 -0.331 0.000 0.968 103 R CB -0.118 30.002 30.300 -0.301 0.000 0.861 103 R HN 0.183 nan 8.270 nan 0.000 0.440 104 Y N 0.643 120.563 120.300 -0.634 0.000 2.163 104 Y HA -0.149 4.432 4.550 0.053 0.000 0.288 104 Y C 2.092 177.170 175.900 -1.371 0.000 1.136 104 Y CA 1.445 58.913 58.100 -1.053 0.000 1.147 104 Y CB -0.269 37.511 38.460 -1.134 0.000 0.987 104 Y HN 0.015 nan 8.280 nan 0.000 0.509 105 L N -0.309 120.449 121.223 -0.775 0.000 2.079 105 L HA -0.253 4.119 4.340 0.053 0.000 0.210 105 L C 2.138 178.875 176.870 -0.221 0.000 1.081 105 L CA 1.678 56.240 54.840 -0.463 0.000 0.752 105 L CB -0.536 41.199 42.059 -0.541 0.000 0.896 105 L HN 0.312 nan 8.230 nan 0.000 0.433 106 E N -0.226 119.841 120.200 -0.221 0.000 2.107 106 E HA -0.244 4.138 4.350 0.053 0.000 0.191 106 E C 2.036 178.613 176.600 -0.038 0.000 0.982 106 E CA 0.877 57.250 56.400 -0.045 0.000 0.809 106 E CB -0.052 29.636 29.700 -0.021 0.000 0.756 106 E HN 0.456 nan 8.360 nan 0.000 0.459 107 E N 0.211 120.318 120.200 -0.154 0.000 2.204 107 E HA -0.171 4.211 4.350 0.053 0.000 0.195 107 E C 0.844 177.550 176.600 0.177 0.000 0.990 107 E CA 0.761 57.128 56.400 -0.056 0.000 0.821 107 E CB 0.091 29.689 29.700 -0.171 0.000 0.750 107 E HN 0.328 nan 8.360 nan 0.000 0.477 108 W N 0.049 121.416 121.300 0.112 0.000 3.405 108 W HA 0.338 5.028 4.660 0.049 0.000 0.300 108 W C 1.184 177.766 176.519 0.105 0.000 1.286 108 W CA 0.654 58.097 57.345 0.163 0.000 1.762 108 W CB -0.174 29.437 29.460 0.252 0.000 1.087 108 W HN 0.276 nan 8.180 nan 0.000 0.703 109 G N -0.015 108.927 108.800 0.237 0.000 2.141 109 G HA2 -0.196 3.796 3.960 0.053 0.000 0.242 109 G HA3 -0.196 3.796 3.960 0.053 0.000 0.242 109 G C 0.714 175.677 174.900 0.107 0.000 0.982 109 G CA -0.185 45.007 45.100 0.152 0.000 0.662 109 G HN 0.515 nan 8.290 nan 0.000 0.527 110 G N -0.640 108.225 108.800 0.108 0.000 2.527 110 G HA2 0.546 4.538 3.960 0.053 0.000 0.248 110 G HA3 0.546 4.538 3.960 0.053 0.000 0.248 110 G C -0.014 174.989 174.900 0.171 0.000 1.231 110 G CA 0.786 45.955 45.100 0.115 0.000 0.838 110 G HN 0.647 nan 8.290 nan 0.000 0.570 111 T N 0.834 115.473 114.554 0.141 0.000 2.812 111 T HA 0.351 4.733 4.350 0.053 0.000 0.282 111 T C 0.260 174.867 174.700 -0.156 0.000 0.990 111 T CA -0.597 61.523 62.100 0.032 0.000 0.960 111 T CB 1.468 70.329 68.868 -0.012 0.000 0.948 111 T HN 0.562 nan 8.240 nan 0.000 0.438 112 R N 2.466 122.736 120.500 -0.384 0.000 2.288 112 R HA 0.125 4.497 4.340 0.053 0.000 0.330 112 R C 0.696 176.737 176.300 -0.433 0.000 1.069 112 R CA 0.134 55.708 56.100 -0.876 0.000 0.941 112 R CB 0.252 30.123 30.300 -0.714 0.000 0.998 112 R HN 0.737 nan 8.270 nan 0.000 0.452 113 E N 2.476 122.446 120.200 -0.382 0.000 2.340 113 E HA 0.126 4.508 4.350 0.053 0.000 0.194 113 E C 0.621 177.109 176.600 -0.186 0.000 0.996 113 E CA 0.452 56.727 56.400 -0.208 0.000 0.869 113 E CB 0.749 30.364 29.700 -0.142 0.000 0.835 113 E HN 0.875 nan 8.360 nan 0.000 0.493 114 G N 0.989 109.646 108.800 -0.238 0.000 2.348 114 G HA2 0.083 4.075 3.960 0.053 0.000 0.296 114 G HA3 0.083 4.075 3.960 0.053 0.000 0.296 114 G C -1.629 173.165 174.900 -0.178 0.000 1.258 114 G CA -0.906 44.092 45.100 -0.170 0.000 0.868 114 G HN -0.027 nan 8.290 nan 0.000 0.488 115 E N 0.431 120.554 120.200 -0.127 0.000 2.217 115 E HA 0.466 4.848 4.350 0.053 0.000 0.279 115 E C 1.094 177.564 176.600 -0.218 0.000 1.068 115 E CA 1.176 57.510 56.400 -0.111 0.000 0.882 115 E CB 0.203 29.863 29.700 -0.066 0.000 1.039 115 E HN 2.039 nan 8.360 nan 0.000 0.418 116 G N 3.176 111.764 108.800 -0.354 0.000 2.179 116 G HA2 -0.214 3.777 3.960 0.053 0.000 0.257 116 G HA3 -0.214 3.777 3.960 0.053 0.000 0.257 116 G C -0.290 174.141 174.900 -0.782 0.000 1.010 116 G CA 0.386 44.859 45.100 -1.044 0.000 0.736 116 G HN 0.554 nan 8.290 nan 0.000 0.513 117 V N -0.185 119.529 119.914 -0.332 0.000 2.488 117 V HA 0.613 4.764 4.120 0.053 0.000 0.293 117 V C -0.653 175.404 176.094 -0.061 0.000 1.027 117 V CA -1.104 61.113 62.300 -0.138 0.000 0.862 117 V CB 1.315 33.055 31.823 -0.138 0.000 1.008 117 V HN 0.278 nan 8.190 nan 0.000 0.428 118 Y N 2.826 123.121 120.300 -0.008 0.000 2.485 118 Y HA 0.702 5.285 4.550 0.056 0.000 0.345 118 Y C 0.254 176.145 175.900 -0.016 0.000 0.998 118 Y CA -0.754 57.359 58.100 0.022 0.000 1.059 118 Y CB 2.376 40.894 38.460 0.096 0.000 1.234 118 Y HN 0.553 nan 8.280 nan 0.000 0.461 119 R N 3.235 123.786 120.500 0.086 0.000 2.514 119 R HA 0.742 5.114 4.340 0.053 0.000 0.301 119 R C -1.974 174.295 176.300 -0.052 0.000 0.962 119 R CA -0.361 55.741 56.100 0.004 0.000 0.882 119 R CB 0.826 31.116 30.300 -0.017 0.000 1.143 119 R HN 0.762 nan 8.270 nan 0.000 0.452 120 L N 4.565 125.683 121.223 -0.176 0.000 2.333 120 L HA 0.538 4.910 4.340 0.053 0.000 0.263 120 L C -2.139 174.610 176.870 -0.202 0.000 1.014 120 L CA -2.706 51.912 54.840 -0.371 0.000 0.820 120 L CB 2.635 44.060 42.059 -1.056 0.000 1.352 120 L HN 0.577 nan 8.230 nan 0.000 0.421 121 P HA 0.091 nan 4.420 nan 0.000 0.257 121 P C 0.509 177.964 177.300 0.258 0.000 1.269 121 P CA 0.731 63.910 63.100 0.132 0.000 1.122 121 P CB 0.054 31.887 31.700 0.221 0.000 1.285 122 G N 1.641 110.535 108.800 0.157 0.000 2.175 122 G HA2 0.116 4.108 3.960 0.053 0.000 0.182 122 G HA3 0.116 4.108 3.960 0.053 0.000 0.182 122 G C 0.042 175.055 174.900 0.188 0.000 1.003 122 G CA -0.180 45.044 45.100 0.207 0.000 0.666 122 G HN 0.840 nan 8.290 nan 0.000 0.506 123 A N -1.874 120.984 122.820 0.063 0.000 2.586 123 A HA 0.902 5.254 4.320 0.053 0.000 0.291 123 A C -1.273 176.297 177.584 -0.022 0.000 1.062 123 A CA 0.162 52.229 52.037 0.050 0.000 0.666 123 A CB 1.499 20.593 19.000 0.157 0.000 1.281 123 A HN 1.782 nan 8.150 nan 0.000 0.421 124 V N 1.198 121.131 119.914 0.031 0.000 2.487 124 V HA 0.687 4.839 4.120 0.053 0.000 0.298 124 V C -1.128 175.024 176.094 0.097 0.000 1.028 124 V CA -0.451 61.873 62.300 0.040 0.000 0.860 124 V CB 1.536 33.377 31.823 0.030 0.000 0.991 124 V HN 1.009 nan 8.190 nan 0.000 0.427 125 V N 8.021 128.019 119.914 0.140 0.000 2.370 125 V HA 0.615 4.767 4.120 0.053 0.000 0.283 125 V C 0.089 176.323 176.094 0.235 0.000 1.023 125 V CA -0.599 61.842 62.300 0.234 0.000 0.857 125 V CB 1.504 33.500 31.823 0.288 0.000 0.985 125 V HN 0.890 nan 8.190 nan 0.000 0.443 126 R N 4.881 125.506 120.500 0.209 0.000 2.437 126 R HA 0.755 5.127 4.340 0.053 0.000 0.310 126 R C -1.241 175.176 176.300 0.195 0.000 0.955 126 R CA -0.405 55.741 56.100 0.077 0.000 0.851 126 R CB 1.982 32.309 30.300 0.044 0.000 1.161 126 R HN 0.728 nan 8.270 nan 0.000 0.446 127 F N -0.413 119.610 119.950 0.123 0.000 2.601 127 F HA 0.712 5.272 4.527 0.056 0.000 0.309 127 F C -0.837 175.018 175.800 0.092 0.000 1.089 127 F CA -1.189 56.882 58.000 0.119 0.000 0.940 127 F CB 1.814 40.875 39.000 0.101 0.000 1.273 127 F HN 0.401 nan 8.300 nan 0.000 0.450 128 R N 1.427 122.102 120.500 0.291 0.000 2.663 128 R HA 0.296 4.668 4.340 0.053 0.000 0.267 128 R C -1.512 174.901 176.300 0.188 0.000 1.038 128 R CA -0.668 55.547 56.100 0.192 0.000 0.886 128 R CB 2.033 32.385 30.300 0.086 0.000 1.249 128 R HN 0.803 nan 8.270 nan 0.000 0.463 129 E N 2.278 122.570 120.200 0.153 0.000 2.338 129 E HA 0.195 4.577 4.350 0.053 0.000 0.272 129 E C 0.095 176.755 176.600 0.100 0.000 1.029 129 E CA -0.057 56.419 56.400 0.126 0.000 0.872 129 E CB 1.576 31.340 29.700 0.106 0.000 1.015 129 E HN 0.435 nan 8.360 nan 0.000 0.417 130 V N -0.162 119.809 119.914 0.096 0.000 3.184 130 V HA 0.423 4.574 4.120 0.053 0.000 0.308 130 V C 0.184 176.317 176.094 0.066 0.000 1.243 130 V CA -1.241 61.104 62.300 0.076 0.000 1.058 130 V CB 1.196 33.066 31.823 0.077 0.000 1.183 130 V HN 0.472 nan 8.190 nan 0.000 0.471 131 E N 2.963 123.196 120.200 0.054 0.000 2.558 131 E HA 0.201 4.583 4.350 0.053 0.000 0.255 131 E C -2.257 174.372 176.600 0.049 0.000 0.968 131 E CA -0.885 55.543 56.400 0.046 0.000 0.939 131 E CB 0.216 29.938 29.700 0.038 0.000 0.921 131 E HN 0.705 nan 8.360 nan 0.000 0.477 132 P HA 0.077 nan 4.420 nan 0.000 0.277 132 P C -0.501 176.824 177.300 0.041 0.000 1.240 132 P CA -0.171 62.959 63.100 0.050 0.000 0.798 132 P CB 0.748 32.477 31.700 0.049 0.000 0.979 133 L N 1.166 122.414 121.223 0.042 0.000 2.454 133 L HA 0.490 4.861 4.340 0.053 0.000 0.256 133 L C 0.715 177.604 176.870 0.032 0.000 1.136 133 L CA -0.618 54.242 54.840 0.034 0.000 0.804 133 L CB 0.275 42.354 42.059 0.034 0.000 1.181 133 L HN 0.328 nan 8.230 nan 0.000 0.469 134 K N 0.675 121.090 120.400 0.026 0.000 2.541 134 K HA 0.540 4.892 4.320 0.053 0.000 0.250 134 K C -1.709 174.903 176.600 0.021 0.000 0.950 134 K CA -0.359 55.943 56.287 0.024 0.000 0.805 134 K CB 1.779 34.292 32.500 0.022 0.000 1.166 134 K HN 0.251 nan 8.250 nan 0.000 0.430 135 V N 4.799 124.726 119.914 0.021 0.000 2.409 135 V HA 0.649 4.801 4.120 0.053 0.000 0.290 135 V C 0.825 176.929 176.094 0.017 0.000 1.017 135 V CA 0.106 62.417 62.300 0.019 0.000 0.841 135 V CB 0.563 32.397 31.823 0.019 0.000 1.003 135 V HN 1.043 nan 8.190 nan 0.000 0.426 136 G N 5.371 114.180 108.800 0.015 0.000 2.583 136 G HA2 -0.298 3.694 3.960 0.053 0.000 0.292 136 G HA3 -0.298 3.694 3.960 0.053 0.000 0.292 136 G C 0.978 175.887 174.900 0.015 0.000 1.203 136 G CA 0.547 45.655 45.100 0.014 0.000 0.987 136 G HN 0.789 nan 8.290 nan 0.000 0.554 137 S N -0.020 115.689 115.700 0.015 0.000 2.593 137 S HA 0.318 4.820 4.470 0.053 0.000 0.217 137 S C 0.600 175.211 174.600 0.018 0.000 0.966 137 S CA 0.628 58.838 58.200 0.016 0.000 0.914 137 S CB 0.104 63.312 63.200 0.014 0.000 0.776 137 S HN 0.728 nan 8.310 nan 0.000 0.523 138 L N 2.023 123.259 121.223 0.020 0.000 2.276 138 L HA 0.504 4.876 4.340 0.053 0.000 0.286 138 L C -0.004 176.882 176.870 0.027 0.000 1.061 138 L CA -0.038 54.817 54.840 0.024 0.000 0.807 138 L CB 1.442 43.516 42.059 0.025 0.000 1.177 138 L HN -0.092 nan 8.230 nan 0.000 0.429 139 S N 5.781 121.499 115.700 0.030 0.000 2.457 139 S HA 0.575 5.076 4.470 0.053 0.000 0.289 139 S C -0.306 174.318 174.600 0.041 0.000 1.163 139 S CA -0.611 57.609 58.200 0.034 0.000 1.078 139 S CB 0.065 63.285 63.200 0.034 0.000 0.987 139 S HN 0.533 nan 8.310 nan 0.000 0.482 140 I N 7.186 127.782 120.570 0.044 0.000 2.330 140 I HA 0.321 4.523 4.170 0.053 0.000 0.286 140 I C -2.227 173.927 176.117 0.063 0.000 1.025 140 I CA -2.487 58.845 61.300 0.053 0.000 1.197 140 I CB 1.558 39.588 38.000 0.049 0.000 1.358 140 I HN 0.419 nan 8.210 nan 0.000 0.467 141 P HA -0.001 nan 4.420 nan 0.000 0.267 141 P C -0.991 176.369 177.300 0.100 0.000 1.200 141 P CA -0.054 63.095 63.100 0.082 0.000 0.772 141 P CB 0.444 32.196 31.700 0.085 0.000 0.855 142 Q N 2.084 121.945 119.800 0.103 0.000 2.320 142 Q HA 0.394 4.766 4.340 0.053 0.000 0.268 142 Q C -1.134 174.955 176.000 0.148 0.000 1.023 142 Q CA -0.770 55.105 55.803 0.120 0.000 0.744 142 Q CB 2.041 30.833 28.738 0.090 0.000 1.246 142 Q HN 0.318 nan 8.270 nan 0.000 0.462 143 L N 3.005 124.352 121.223 0.207 0.000 2.280 143 L HA 0.404 4.776 4.340 0.053 0.000 0.287 143 L C -0.228 176.821 176.870 0.298 0.000 1.023 143 L CA -0.136 54.849 54.840 0.242 0.000 0.819 143 L CB 1.012 43.212 42.059 0.235 0.000 1.212 143 L HN 0.439 nan 8.230 nan 0.000 0.420 144 R N 4.503 125.153 120.500 0.250 0.000 2.234 144 R HA 0.567 4.939 4.340 0.053 0.000 0.324 144 R C -1.557 174.941 176.300 0.330 0.000 1.054 144 R CA -0.414 55.831 56.100 0.242 0.000 0.912 144 R CB 0.750 31.153 30.300 0.171 0.000 1.030 144 R HN 0.541 nan 8.270 nan 0.000 0.455 145 V N 4.836 124.988 119.914 0.397 0.000 2.448 145 V HA 0.310 4.462 4.120 0.053 0.000 0.295 145 V C -0.488 175.863 176.094 0.429 0.000 1.025 145 V CA -0.694 61.889 62.300 0.471 0.000 0.859 145 V CB 1.726 33.917 31.823 0.613 0.000 0.988 145 V HN 0.821 nan 8.190 nan 0.000 0.431 146 E N 3.232 123.645 120.200 0.355 0.000 2.187 146 E HA 0.717 5.099 4.350 0.053 0.000 0.268 146 E C -1.467 175.304 176.600 0.285 0.000 0.896 146 E CA -0.640 55.928 56.400 0.280 0.000 0.766 146 E CB 2.717 32.520 29.700 0.171 0.000 1.142 146 E HN 0.443 nan 8.360 nan 0.000 0.408 147 V N 2.697 122.777 119.914 0.277 0.000 2.588 147 V HA 0.388 4.539 4.120 0.053 0.000 0.304 147 V C -0.461 175.709 176.094 0.126 0.000 1.042 147 V CA -0.753 61.706 62.300 0.264 0.000 0.877 147 V CB 1.816 33.900 31.823 0.435 0.000 0.996 147 V HN 0.676 nan 8.190 nan 0.000 0.425 148 E N 1.944 122.199 120.200 0.091 0.000 2.367 148 E HA 0.841 5.223 4.350 0.053 0.000 0.273 148 E C -0.088 176.543 176.600 0.052 0.000 0.903 148 E CA -0.533 55.876 56.400 0.014 0.000 0.764 148 E CB 2.804 32.496 29.700 -0.013 0.000 1.252 148 E HN 1.099 nan 8.360 nan 0.000 0.446 149 G N 0.893 109.711 108.800 0.030 0.000 2.361 149 G HA2 -0.122 3.870 3.960 0.053 0.000 0.331 149 G HA3 -0.122 3.870 3.960 0.053 0.000 0.331 149 G C 0.017 174.962 174.900 0.075 0.000 1.324 149 G CA -0.718 44.419 45.100 0.061 0.000 0.984 149 G HN 0.413 nan 8.290 nan 0.000 0.586 150 E N 0.084 120.334 120.200 0.084 0.000 2.150 150 E HA -0.045 4.337 4.350 0.053 0.000 0.193 150 E C 1.059 177.722 176.600 0.104 0.000 0.985 150 E CA 1.208 57.655 56.400 0.078 0.000 0.814 150 E CB 0.192 29.934 29.700 0.070 0.000 0.752 150 E HN 0.547 nan 8.360 nan 0.000 0.466 151 E N -0.283 120.020 120.200 0.171 0.000 2.736 151 E HA 0.295 4.677 4.350 0.053 0.000 0.208 151 E C 0.961 177.726 176.600 0.275 0.000 0.996 151 E CA -0.098 56.410 56.400 0.180 0.000 1.104 151 E CB 0.842 30.673 29.700 0.219 0.000 1.111 151 E HN 0.091 nan 8.360 nan 0.000 0.455 152 A N 1.136 124.107 122.820 0.252 0.000 1.883 152 A HA -0.245 4.107 4.320 0.053 0.000 0.217 152 A C 2.129 179.894 177.584 0.302 0.000 1.186 152 A CA 1.773 54.003 52.037 0.321 0.000 0.624 152 A CB -0.253 18.888 19.000 0.235 0.000 0.822 152 A HN 0.340 nan 8.150 nan 0.000 0.444 153 E N -0.138 120.146 120.200 0.141 0.000 2.049 153 E HA -0.295 4.087 4.350 0.053 0.000 0.198 153 E C 2.318 178.634 176.600 -0.474 0.000 1.007 153 E CA 1.622 57.753 56.400 -0.448 0.000 0.809 153 E CB -0.245 29.047 29.700 -0.679 0.000 0.749 153 E HN 0.630 nan 8.360 nan 0.000 0.450 154 R N -0.346 119.963 120.500 -0.318 0.000 2.083 154 R HA -0.175 4.196 4.340 0.053 0.000 0.237 154 R C 2.065 178.107 176.300 -0.431 0.000 1.137 154 R CA 1.991 57.847 56.100 -0.407 0.000 0.951 154 R CB -0.635 29.395 30.300 -0.449 0.000 0.851 154 R HN 0.308 nan 8.270 nan 0.000 0.434 155 W N -0.044 121.197 121.300 -0.098 0.000 2.418 155 W HA -0.066 4.628 4.660 0.056 0.000 0.292 155 W C 2.123 178.643 176.519 0.001 0.000 1.213 155 W CA 0.453 57.763 57.345 -0.059 0.000 1.283 155 W CB -0.420 29.071 29.460 0.051 0.000 1.119 155 W HN 0.098 nan 8.180 nan 0.000 0.542 156 F N 1.778 121.799 119.950 0.117 0.000 2.126 156 F HA -0.254 4.307 4.527 0.057 0.000 0.299 156 F C 2.276 178.044 175.800 -0.053 0.000 1.096 156 F CA 1.804 59.853 58.000 0.081 0.000 1.255 156 F CB -0.207 38.817 39.000 0.041 0.000 0.997 156 F HN -0.248 nan 8.300 nan 0.000 0.479 157 E N 0.312 120.349 120.200 -0.272 0.000 2.150 157 E HA -0.191 4.191 4.350 0.053 0.000 0.193 157 E C 2.302 178.739 176.600 -0.272 0.000 0.985 157 E CA 0.766 56.898 56.400 -0.448 0.000 0.814 157 E CB -0.499 28.640 29.700 -0.935 0.000 0.752 157 E HN 0.464 nan 8.360 nan 0.000 0.466 158 R N 0.485 120.827 120.500 -0.263 0.000 2.115 158 R HA -0.015 4.357 4.340 0.053 0.000 0.230 158 R C 2.348 178.627 176.300 -0.034 0.000 1.111 158 R CA 0.616 56.556 56.100 -0.267 0.000 0.976 158 R CB -0.095 29.819 30.300 -0.643 0.000 0.870 158 R HN 0.133 nan 8.270 nan 0.000 0.445 159 I N 0.312 120.893 120.570 0.018 0.000 2.315 159 I HA -0.195 4.006 4.170 0.053 0.000 0.248 159 I C 2.464 178.396 176.117 -0.309 0.000 1.117 159 I CA 1.054 62.365 61.300 0.017 0.000 1.404 159 I CB -0.280 37.757 38.000 0.062 0.000 1.071 159 I HN 0.221 nan 8.210 nan 0.000 0.419 160 A N 0.788 123.451 122.820 -0.261 0.000 1.902 160 A HA -0.262 4.089 4.320 0.053 0.000 0.217 160 A C 2.231 179.698 177.584 -0.195 0.000 1.181 160 A CA 1.449 53.371 52.037 -0.191 0.000 0.623 160 A CB -0.955 17.941 19.000 -0.174 0.000 0.818 160 A HN 0.471 nan 8.150 nan 0.000 0.443 161 F N 1.113 120.918 119.950 -0.240 0.000 2.102 161 F HA -0.085 4.447 4.527 0.008 0.000 0.298 161 F C 2.481 178.119 175.800 -0.270 0.000 1.105 161 F CA 1.426 59.310 58.000 -0.192 0.000 1.239 161 F CB -0.488 38.422 39.000 -0.150 0.000 0.991 161 F HN 0.241 nan 8.300 nan 0.000 0.474 162 A N 0.579 123.217 122.820 -0.303 0.000 1.908 162 A HA -0.089 4.263 4.320 0.053 0.000 0.218 162 A C 2.405 179.525 177.584 -0.773 0.000 1.181 162 A CA 1.872 53.508 52.037 -0.668 0.000 0.627 162 A CB -1.617 16.841 19.000 -0.904 0.000 0.818 162 A HN 0.564 nan 8.150 nan 0.000 0.445 163 A N 0.209 122.413 122.820 -1.028 0.000 1.933 163 A HA 0.091 4.443 4.320 0.053 0.000 0.218 163 A C 1.892 179.091 177.584 -0.642 0.000 1.175 163 A CA 1.488 52.721 52.037 -1.340 0.000 0.628 163 A CB -1.002 16.964 19.000 -1.724 0.000 0.814 163 A HN 0.882 nan 8.150 nan 0.000 0.444 164 S N 0.000 115.405 115.700 -0.492 0.000 2.498 164 S HA 0.000 4.502 4.470 0.053 0.000 0.327 164 S CA 0.000 58.002 58.200 -0.330 0.000 1.107 164 S CB 0.000 63.039 63.200 -0.268 0.000 0.593 164 S HN 0.000 nan 8.310 nan 0.000 0.517