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_A DATA FIRST_RESID 1 DATA SEQUENCE PKVNLYATFR DLTGKSQLEL PGATVGEVLE NLVRAYPALK EELFEGEGLA DATA SEQUENCE ERVSVFLEGR DVRYLQGLST PLSPGATLDL FPPVAGGGFE RTFGAFPPWL DATA SEQUENCE LERYLEEWGG TREGEGVYRL PGAVVRFREV EPLKVGSLSI PQLRVEVEGE DATA SEQUENCE EAERWFERIA FAASR 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 0.000 177.296 177.300 -0.007 0.000 1.155 1 P CA 0.000 63.098 63.100 -0.004 0.000 0.800 1 P CB 0.000 31.698 31.700 -0.003 0.000 0.726 2 K N 0.522 120.916 120.400 -0.009 0.000 2.172 2 K HA 0.664 4.988 4.320 0.006 0.000 0.276 2 K C -0.911 175.677 176.600 -0.020 0.000 1.013 2 K CA -0.816 55.461 56.287 -0.017 0.000 0.913 2 K CB 1.648 34.137 32.500 -0.018 0.000 1.055 2 K HN 0.089 nan 8.250 nan 0.000 0.461 3 V N 3.067 122.959 119.914 -0.038 0.000 2.407 3 V HA 0.188 4.312 4.120 0.006 0.000 0.291 3 V C -0.684 175.352 176.094 -0.096 0.000 1.018 3 V CA -1.004 61.265 62.300 -0.052 0.000 0.842 3 V CB 1.353 33.138 31.823 -0.063 0.000 0.996 3 V HN 0.765 nan 8.190 nan 0.000 0.426 4 N N 4.756 123.400 118.700 -0.093 0.000 2.426 4 N HA 0.642 5.386 4.740 0.006 0.000 0.275 4 N C -1.045 174.256 175.510 -0.349 0.000 1.019 4 N CA -0.549 52.363 53.050 -0.229 0.000 0.941 4 N CB 1.450 39.847 38.487 -0.149 0.000 1.123 4 N HN 0.539 nan 8.380 nan 0.000 0.486 5 L N 2.927 123.865 121.223 -0.475 0.000 2.317 5 L HA 0.506 4.849 4.340 0.006 0.000 0.281 5 L C -0.935 175.574 176.870 -0.603 0.000 1.024 5 L CA -0.788 53.845 54.840 -0.344 0.000 0.810 5 L CB 0.597 42.542 42.059 -0.189 0.000 1.240 5 L HN 0.480 nan 8.230 nan 0.000 0.427 6 Y N 0.884 121.080 120.300 -0.173 0.000 2.562 6 Y HA 0.659 5.211 4.550 0.005 0.000 0.343 6 Y C 0.852 176.714 175.900 -0.063 0.000 1.025 6 Y CA 0.133 58.120 58.100 -0.187 0.000 1.082 6 Y CB 1.771 39.886 38.460 -0.574 0.000 1.264 6 Y HN 0.828 nan 8.280 nan 0.000 0.478 7 A N 0.322 123.279 122.820 0.227 0.000 5.395 7 A HA -0.377 3.947 4.320 0.006 0.000 0.324 7 A C 1.855 179.441 177.584 0.004 0.000 1.813 7 A CA 2.702 54.813 52.037 0.123 0.000 0.714 7 A CB -2.247 16.846 19.000 0.155 0.000 1.374 7 A HN 0.902 nan 8.150 nan 0.000 0.390 8 T N -0.388 114.114 114.554 -0.086 0.000 2.685 8 T HA -0.196 4.158 4.350 0.006 0.000 0.268 8 T C 1.515 176.223 174.700 0.013 0.000 1.034 8 T CA 2.398 64.444 62.100 -0.092 0.000 1.149 8 T CB -0.507 68.247 68.868 -0.191 0.000 0.860 8 T HN 0.489 nan 8.240 nan 0.000 0.449 9 F N 1.143 121.091 119.950 -0.004 0.000 2.216 9 F HA 0.068 4.598 4.527 0.006 0.000 0.300 9 F C 2.497 178.238 175.800 -0.099 0.000 1.085 9 F CA 0.349 58.317 58.000 -0.054 0.000 1.326 9 F CB -0.751 38.202 39.000 -0.078 0.000 1.027 9 F HN 0.064 nan 8.300 nan 0.000 0.497 10 R N 0.439 120.986 120.500 0.078 0.000 2.073 10 R HA -0.109 4.235 4.340 0.006 0.000 0.229 10 R C 1.801 178.091 176.300 -0.017 0.000 1.120 10 R CA 1.537 57.620 56.100 -0.028 0.000 0.967 10 R CB -0.240 30.025 30.300 -0.059 0.000 0.862 10 R HN 0.131 nan 8.270 nan 0.000 0.436 11 D N 0.550 120.957 120.400 0.010 0.000 2.178 11 D HA -0.150 4.494 4.640 0.006 0.000 0.202 11 D C 1.685 177.999 176.300 0.024 0.000 0.974 11 D CA 0.767 54.774 54.000 0.011 0.000 0.841 11 D CB 0.089 40.897 40.800 0.014 0.000 0.953 11 D HN 0.188 nan 8.370 nan 0.000 0.478 12 L N 0.578 121.829 121.223 0.048 0.000 2.395 12 L HA -0.022 4.322 4.340 0.006 0.000 0.218 12 L C 2.052 178.951 176.870 0.050 0.000 1.130 12 L CA 1.280 56.159 54.840 0.065 0.000 0.826 12 L CB -0.199 41.929 42.059 0.115 0.000 0.941 12 L HN 0.050 nan 8.230 nan 0.000 0.451 13 T N -6.335 108.214 114.554 -0.010 0.000 2.955 13 T HA 0.346 4.700 4.350 0.006 0.000 0.251 13 T C 1.426 176.083 174.700 -0.071 0.000 1.002 13 T CA 0.362 62.416 62.100 -0.077 0.000 0.970 13 T CB 0.330 68.972 68.868 -0.377 0.000 1.091 13 T HN 0.305 nan 8.240 nan 0.000 0.495 14 G N 1.794 110.556 108.800 -0.063 0.000 2.143 14 G HA2 -0.178 3.786 3.960 0.006 0.000 0.249 14 G HA3 -0.178 3.786 3.960 0.006 0.000 0.249 14 G C -0.166 174.682 174.900 -0.086 0.000 0.981 14 G CA 0.122 45.195 45.100 -0.044 0.000 0.665 14 G HN 0.636 nan 8.290 nan 0.000 0.528 15 K N -0.040 120.262 120.400 -0.163 0.000 2.371 15 K HA 0.663 4.987 4.320 0.006 0.000 0.251 15 K C 0.659 177.141 176.600 -0.196 0.000 0.934 15 K CA -0.103 56.069 56.287 -0.193 0.000 0.798 15 K CB 1.711 34.018 32.500 -0.322 0.000 1.204 15 K HN 0.074 nan 8.250 nan 0.000 0.427 16 S N 1.371 116.967 115.700 -0.174 0.000 2.502 16 S HA 0.026 4.499 4.470 0.006 0.000 0.228 16 S C 0.139 174.596 174.600 -0.238 0.000 1.061 16 S CA 0.582 58.652 58.200 -0.217 0.000 0.935 16 S CB 0.480 63.577 63.200 -0.171 0.000 0.809 16 S HN 0.583 nan 8.310 nan 0.000 0.510 17 Q N 0.182 119.880 119.800 -0.171 0.000 2.345 17 Q HA 0.652 4.996 4.340 0.006 0.000 0.275 17 Q C -2.084 173.853 176.000 -0.105 0.000 1.063 17 Q CA -0.716 55.002 55.803 -0.142 0.000 0.819 17 Q CB 1.609 30.283 28.738 -0.106 0.000 1.356 17 Q HN 0.383 nan 8.270 nan 0.000 0.418 18 L N 1.572 122.743 121.223 -0.086 0.000 2.393 18 L HA 0.556 4.900 4.340 0.006 0.000 0.260 18 L C -1.121 175.735 176.870 -0.023 0.000 1.002 18 L CA -0.970 53.845 54.840 -0.043 0.000 0.818 18 L CB 2.338 44.375 42.059 -0.037 0.000 1.369 18 L HN 0.608 nan 8.230 nan 0.000 0.412 19 E N 2.341 122.540 120.200 -0.002 0.000 2.145 19 E HA 0.702 5.056 4.350 0.006 0.000 0.270 19 E C -1.781 174.825 176.600 0.010 0.000 0.906 19 E CA -0.146 56.254 56.400 -0.000 0.000 0.761 19 E CB 1.145 30.845 29.700 0.000 0.000 1.116 19 E HN 0.434 nan 8.360 nan 0.000 0.408 20 L N 6.213 127.440 121.223 0.007 0.000 2.401 20 L HA 0.628 4.971 4.340 0.006 0.000 0.266 20 L C -2.187 174.687 176.870 0.007 0.000 0.991 20 L CA -2.292 52.556 54.840 0.013 0.000 0.818 20 L CB 2.494 44.564 42.059 0.018 0.000 1.321 20 L HN 0.531 nan 8.230 nan 0.000 0.413 21 P HA 0.441 nan 4.420 nan 0.000 0.276 21 P C -0.483 176.820 177.300 0.004 0.000 1.252 21 P CA -0.092 63.010 63.100 0.003 0.000 0.802 21 P CB 1.499 33.200 31.700 0.001 0.000 1.035 22 G N -0.934 107.868 108.800 0.002 0.000 2.277 22 G HA2 0.323 4.287 3.960 0.006 0.000 0.272 22 G HA3 0.323 4.287 3.960 0.006 0.000 0.272 22 G C -0.141 174.760 174.900 0.001 0.000 1.692 22 G CA -0.015 45.087 45.100 0.003 0.000 0.926 22 G HN 0.435 nan 8.290 nan 0.000 0.720 23 A N 0.465 123.285 122.820 0.000 0.000 2.308 23 A HA 0.677 5.001 4.320 0.006 0.000 0.217 23 A C 1.330 178.913 177.584 -0.002 0.000 1.216 23 A CA 1.819 53.855 52.037 -0.001 0.000 0.864 23 A CB 0.038 19.036 19.000 -0.002 0.000 0.902 23 A HN 2.172 nan 8.150 nan 0.000 0.499 24 T N -5.632 108.922 114.554 0.000 0.000 2.864 24 T HA 0.436 4.790 4.350 0.006 0.000 0.299 24 T C 0.769 175.470 174.700 0.003 0.000 1.166 24 T CA 0.039 62.139 62.100 -0.001 0.000 1.007 24 T CB 1.260 70.128 68.868 0.001 0.000 1.219 24 T HN -0.026 nan 8.240 nan 0.000 0.506 25 V N 1.647 121.560 119.914 -0.002 0.000 2.332 25 V HA -0.050 4.074 4.120 0.006 0.000 0.248 25 V C 2.855 178.959 176.094 0.017 0.000 1.055 25 V CA 2.715 65.014 62.300 -0.002 0.000 1.038 25 V CB -1.373 30.439 31.823 -0.018 0.000 0.651 25 V HN 1.114 nan 8.190 nan 0.000 0.450 26 G N -0.692 108.126 108.800 0.031 0.000 2.446 26 G HA2 -0.252 3.712 3.960 0.006 0.000 0.217 26 G HA3 -0.252 3.712 3.960 0.006 0.000 0.217 26 G C 1.454 176.398 174.900 0.073 0.000 1.168 26 G CA 0.946 46.090 45.100 0.073 0.000 0.771 26 G HN 0.575 nan 8.290 nan 0.000 0.551 27 E N -0.180 120.042 120.200 0.036 0.000 2.077 27 E HA -0.095 4.259 4.350 0.006 0.000 0.193 27 E C 2.743 179.363 176.600 0.032 0.000 0.989 27 E CA 1.013 57.429 56.400 0.026 0.000 0.800 27 E CB -0.138 29.568 29.700 0.011 0.000 0.746 27 E HN 0.301 nan 8.360 nan 0.000 0.452 28 V N 1.421 121.352 119.914 0.027 0.000 2.295 28 V HA -0.250 3.873 4.120 0.006 0.000 0.246 28 V C 2.271 178.386 176.094 0.036 0.000 1.049 28 V CA 1.481 63.794 62.300 0.022 0.000 1.024 28 V CB -0.409 31.418 31.823 0.007 0.000 0.648 28 V HN 0.277 nan 8.190 nan 0.000 0.447 29 L N -0.526 120.730 121.223 0.055 0.000 2.141 29 L HA -0.109 4.234 4.340 0.006 0.000 0.209 29 L C 2.705 179.701 176.870 0.210 0.000 1.094 29 L CA 1.178 56.067 54.840 0.081 0.000 0.763 29 L CB -0.633 41.448 42.059 0.038 0.000 0.908 29 L HN 0.338 nan 8.230 nan 0.000 0.437 30 E N 0.226 120.543 120.200 0.195 0.000 2.106 30 E HA -0.160 4.194 4.350 0.006 0.000 0.192 30 E C 1.863 178.505 176.600 0.069 0.000 0.984 30 E CA 0.864 57.334 56.400 0.117 0.000 0.806 30 E CB -0.273 29.436 29.700 0.016 0.000 0.750 30 E HN 0.495 nan 8.360 nan 0.000 0.458 31 N N 1.009 119.741 118.700 0.052 0.000 2.244 31 N HA -0.120 4.623 4.740 0.006 0.000 0.183 31 N C 1.944 177.484 175.510 0.050 0.000 1.016 31 N CA 0.362 53.432 53.050 0.033 0.000 0.866 31 N CB -0.273 38.228 38.487 0.022 0.000 0.980 31 N HN 0.110 nan 8.380 nan 0.000 0.430 32 L N 1.353 122.614 121.223 0.064 0.000 2.042 32 L HA -0.113 4.231 4.340 0.006 0.000 0.210 32 L C 2.096 179.029 176.870 0.105 0.000 1.076 32 L CA 1.375 56.260 54.840 0.075 0.000 0.749 32 L CB -0.664 41.399 42.059 0.006 0.000 0.893 32 L HN 0.101 nan 8.230 nan 0.000 0.432 33 V N -3.350 116.628 119.914 0.106 0.000 3.041 33 V HA -0.048 4.075 4.120 0.006 0.000 0.260 33 V C 2.452 178.576 176.094 0.050 0.000 1.105 33 V CA 1.219 63.582 62.300 0.106 0.000 1.125 33 V CB -0.944 30.986 31.823 0.177 0.000 0.730 33 V HN 0.425 nan 8.190 nan 0.000 0.479 34 R N 0.828 121.343 120.500 0.026 0.000 2.153 34 R HA 0.245 4.589 4.340 0.006 0.000 0.218 34 R C 2.393 178.658 176.300 -0.058 0.000 1.072 34 R CA 1.287 57.377 56.100 -0.018 0.000 0.990 34 R CB -0.361 29.928 30.300 -0.020 0.000 0.889 34 R HN 0.609 nan 8.270 nan 0.000 0.452 35 A N -0.205 122.585 122.820 -0.050 0.000 1.943 35 A HA 0.010 4.334 4.320 0.006 0.000 0.213 35 A C 0.181 177.470 177.584 -0.492 0.000 1.181 35 A CA 0.744 52.662 52.037 -0.198 0.000 0.653 35 A CB 0.232 19.209 19.000 -0.040 0.000 0.833 35 A HN 0.250 nan 8.150 nan 0.000 0.451 36 Y N -0.465 119.824 120.300 -0.019 0.000 2.662 36 Y HA 0.291 4.845 4.550 0.005 0.000 0.358 36 Y C -1.894 173.999 175.900 -0.011 0.000 1.041 36 Y CA -2.045 56.044 58.100 -0.018 0.000 1.184 36 Y CB 1.212 39.653 38.460 -0.032 0.000 1.114 36 Y HN 0.201 nan 8.280 nan 0.000 0.650 37 P HA -0.220 nan 4.420 nan 0.000 0.223 37 P C 1.296 178.640 177.300 0.073 0.000 1.144 37 P CA 1.474 64.606 63.100 0.052 0.000 0.783 37 P CB 0.368 32.076 31.700 0.014 0.000 0.771 38 A N 0.005 122.882 122.820 0.094 0.000 2.070 38 A HA -0.093 4.231 4.320 0.006 0.000 0.220 38 A C 2.233 179.873 177.584 0.093 0.000 1.159 38 A CA 1.005 53.097 52.037 0.093 0.000 0.656 38 A CB -1.340 17.726 19.000 0.110 0.000 0.800 38 A HN 0.207 nan 8.150 nan 0.000 0.453 39 L N -1.234 120.035 121.223 0.076 0.000 2.509 39 L HA 0.002 4.346 4.340 0.006 0.000 0.222 39 L C 2.304 179.188 176.870 0.023 0.000 1.123 39 L CA 0.661 55.506 54.840 0.009 0.000 0.856 39 L CB -0.261 41.716 42.059 -0.137 0.000 0.985 39 L HN 0.431 nan 8.230 nan 0.000 0.456 40 K N 1.110 121.562 120.400 0.087 0.000 2.032 40 K HA -0.277 4.047 4.320 0.006 0.000 0.209 40 K C 1.988 178.682 176.600 0.156 0.000 1.048 40 K CA 1.867 58.251 56.287 0.161 0.000 0.927 40 K CB 0.010 32.589 32.500 0.132 0.000 0.712 40 K HN 0.276 nan 8.250 nan 0.000 0.441 41 E N 0.165 120.433 120.200 0.113 0.000 2.160 41 E HA -0.210 4.144 4.350 0.006 0.000 0.195 41 E C 1.558 178.226 176.600 0.113 0.000 0.991 41 E CA 1.192 57.655 56.400 0.105 0.000 0.810 41 E CB 0.187 29.939 29.700 0.086 0.000 0.742 41 E HN 0.357 nan 8.360 nan 0.000 0.466 42 E N -0.212 120.067 120.200 0.132 0.000 2.276 42 E HA -0.072 4.282 4.350 0.006 0.000 0.193 42 E C 1.950 178.635 176.600 0.142 0.000 0.983 42 E CA 0.086 56.599 56.400 0.187 0.000 0.861 42 E CB 0.222 30.144 29.700 0.369 0.000 0.817 42 E HN 0.217 nan 8.360 nan 0.000 0.485 43 L N -0.226 120.989 121.223 -0.013 0.000 2.127 43 L HA 0.130 4.474 4.340 0.006 0.000 0.203 43 L C 0.136 176.770 176.870 -0.393 0.000 1.080 43 L CA 1.222 55.900 54.840 -0.269 0.000 0.768 43 L CB 0.179 41.931 42.059 -0.512 0.000 0.924 43 L HN -0.171 nan 8.230 nan 0.000 0.444 44 F N -0.179 119.774 119.950 0.005 0.000 2.480 44 F HA 0.520 5.050 4.527 0.004 0.000 0.329 44 F C 0.258 176.064 175.800 0.010 0.000 1.091 44 F CA -0.813 57.188 58.000 0.000 0.000 0.972 44 F CB 1.237 40.230 39.000 -0.012 0.000 1.150 44 F HN -0.231 nan 8.300 nan 0.000 0.467 45 E N 2.120 122.447 120.200 0.211 0.000 2.331 45 E HA 0.480 4.834 4.350 0.006 0.000 0.243 45 E C 0.364 177.027 176.600 0.105 0.000 0.925 45 E CA 0.085 56.557 56.400 0.120 0.000 0.760 45 E CB 0.923 30.667 29.700 0.074 0.000 1.254 45 E HN 0.807 nan 8.360 nan 0.000 0.419 46 G N 4.507 113.356 108.800 0.082 0.000 2.498 46 G HA2 -0.356 3.608 3.960 0.006 0.000 0.251 46 G HA3 -0.356 3.608 3.960 0.006 0.000 0.251 46 G C 0.844 175.760 174.900 0.027 0.000 1.170 46 G CA 0.303 45.426 45.100 0.039 0.000 0.944 46 G HN 0.512 nan 8.290 nan 0.000 0.567 47 E N 0.482 120.686 120.200 0.007 0.000 2.112 47 E HA 0.231 4.585 4.350 0.006 0.000 0.190 47 E C 1.733 178.372 176.600 0.065 0.000 0.979 47 E CA 1.020 57.399 56.400 -0.034 0.000 0.814 47 E CB -0.465 29.213 29.700 -0.037 0.000 0.762 47 E HN 0.864 nan 8.360 nan 0.000 0.460 48 G N 0.595 109.469 108.800 0.123 0.000 2.557 48 G HA2 0.327 4.291 3.960 0.006 0.000 0.292 48 G HA3 0.327 4.291 3.960 0.006 0.000 0.292 48 G C -0.718 174.343 174.900 0.267 0.000 1.237 48 G CA -0.729 44.478 45.100 0.178 0.000 0.978 48 G HN 0.160 nan 8.290 nan 0.000 0.498 49 L N 0.608 121.904 121.223 0.122 0.000 2.485 49 L HA 0.479 4.823 4.340 0.006 0.000 0.275 49 L C 1.128 177.988 176.870 -0.015 0.000 1.207 49 L CA -0.080 54.736 54.840 -0.041 0.000 0.855 49 L CB 0.374 42.373 42.059 -0.101 0.000 1.114 49 L HN 0.684 nan 8.230 nan 0.000 0.485 50 A N 4.018 126.812 122.820 -0.043 0.000 2.498 50 A HA 0.166 4.489 4.320 0.006 0.000 0.239 50 A C 1.145 178.724 177.584 -0.008 0.000 1.068 50 A CA 0.323 52.363 52.037 0.005 0.000 0.766 50 A CB -0.115 18.899 19.000 0.022 0.000 1.003 50 A HN 0.930 nan 8.150 nan 0.000 0.497 51 E N 2.144 122.344 120.200 -0.000 0.000 2.153 51 E HA -0.218 4.136 4.350 0.006 0.000 0.194 51 E C 1.300 177.894 176.600 -0.011 0.000 0.988 51 E CA 1.374 57.766 56.400 -0.013 0.000 0.811 51 E CB -0.138 29.557 29.700 -0.009 0.000 0.746 51 E HN 0.754 nan 8.360 nan 0.000 0.466 52 R N 0.888 121.393 120.500 0.008 0.000 2.310 52 R HA 0.193 4.537 4.340 0.006 0.000 0.202 52 R C 0.551 176.869 176.300 0.030 0.000 0.933 52 R CA -0.070 56.038 56.100 0.014 0.000 1.054 52 R CB 0.672 30.984 30.300 0.019 0.000 0.985 52 R HN 0.057 nan 8.270 nan 0.000 0.489 53 V N 0.423 120.362 119.914 0.042 0.000 2.785 53 V HA 0.280 4.404 4.120 0.006 0.000 0.300 53 V C -0.481 175.641 176.094 0.047 0.000 1.062 53 V CA -0.175 62.183 62.300 0.096 0.000 1.029 53 V CB 1.922 33.829 31.823 0.140 0.000 1.024 53 V HN 0.023 nan 8.190 nan 0.000 0.477 54 S N 4.000 119.770 115.700 0.117 0.000 2.532 54 S HA 0.693 5.167 4.470 0.006 0.000 0.299 54 S C -0.949 173.689 174.600 0.063 0.000 1.105 54 S CA -0.474 57.720 58.200 -0.011 0.000 1.018 54 S CB 1.721 64.936 63.200 0.025 0.000 1.021 54 S HN 0.647 nan 8.310 nan 0.000 0.483 55 V N 4.167 123.962 119.914 -0.197 0.000 2.487 55 V HA 0.588 4.712 4.120 0.006 0.000 0.298 55 V C -1.323 174.613 176.094 -0.264 0.000 1.028 55 V CA -0.580 61.679 62.300 -0.069 0.000 0.860 55 V CB 1.058 32.834 31.823 -0.079 0.000 0.991 55 V HN 0.800 nan 8.190 nan 0.000 0.427 56 F N 4.769 124.774 119.950 0.092 0.000 2.495 56 F HA 0.677 5.206 4.527 0.004 0.000 0.327 56 F C -0.320 175.480 175.800 -0.000 0.000 1.103 56 F CA -0.868 57.155 58.000 0.038 0.000 0.949 56 F CB 1.916 40.957 39.000 0.067 0.000 1.142 56 F HN 0.315 nan 8.300 nan 0.000 0.457 57 L N 4.145 125.431 121.223 0.104 0.000 2.294 57 L HA 0.498 4.842 4.340 0.006 0.000 0.283 57 L C 0.053 176.899 176.870 -0.040 0.000 1.015 57 L CA -0.348 54.504 54.840 0.020 0.000 0.831 57 L CB 0.381 42.422 42.059 -0.029 0.000 1.217 57 L HN 0.624 nan 8.230 nan 0.000 0.420 58 E N 4.381 124.566 120.200 -0.025 0.000 2.269 58 E HA -0.268 4.086 4.350 0.006 0.000 0.223 58 E C 1.041 177.549 176.600 -0.153 0.000 1.244 58 E CA 1.070 57.426 56.400 -0.074 0.000 0.713 58 E CB -1.655 27.985 29.700 -0.099 0.000 1.178 58 E HN 1.219 nan 8.360 nan 0.000 0.370 59 G N -0.280 108.477 108.800 -0.072 0.000 2.179 59 G HA2 -0.380 3.584 3.960 0.006 0.000 0.260 59 G HA3 -0.380 3.584 3.960 0.006 0.000 0.260 59 G C 0.235 175.082 174.900 -0.088 0.000 0.977 59 G CA 0.528 45.569 45.100 -0.098 0.000 0.641 59 G HN 0.337 nan 8.290 nan 0.000 0.533 60 R N 0.794 121.201 120.500 -0.155 0.000 2.295 60 R HA 0.419 4.763 4.340 0.006 0.000 0.324 60 R C -0.672 175.662 176.300 0.056 0.000 0.968 60 R CA -0.821 55.182 56.100 -0.162 0.000 0.837 60 R CB 1.253 31.299 30.300 -0.424 0.000 1.133 60 R HN 0.168 nan 8.270 nan 0.000 0.450 61 D N 3.204 123.642 120.400 0.064 0.000 2.412 61 D HA -0.056 4.588 4.640 0.006 0.000 0.257 61 D C 1.360 177.579 176.300 -0.136 0.000 1.217 61 D CA 0.045 53.864 54.000 -0.302 0.000 0.897 61 D CB 1.287 42.006 40.800 -0.136 0.000 1.132 61 D HN 0.412 nan 8.370 nan 0.000 0.493 62 V N 3.108 122.897 119.914 -0.209 0.000 2.720 62 V HA -0.165 3.959 4.120 0.006 0.000 0.256 62 V C 2.151 178.158 176.094 -0.145 0.000 1.082 62 V CA 1.045 63.268 62.300 -0.129 0.000 1.101 62 V CB -0.556 31.194 31.823 -0.121 0.000 0.693 62 V HN 0.445 nan 8.190 nan 0.000 0.479 63 R N -0.903 119.460 120.500 -0.227 0.000 2.159 63 R HA -0.087 4.257 4.340 0.006 0.000 0.237 63 R C 1.841 177.859 176.300 -0.470 0.000 1.131 63 R CA 2.039 57.926 56.100 -0.355 0.000 0.982 63 R CB -0.365 29.650 30.300 -0.476 0.000 0.868 63 R HN 0.649 nan 8.270 nan 0.000 0.453 64 Y N -0.297 119.948 120.300 -0.092 0.000 2.466 64 Y HA 0.128 4.679 4.550 0.003 0.000 0.272 64 Y C 1.432 177.303 175.900 -0.048 0.000 1.169 64 Y CA 0.052 58.117 58.100 -0.058 0.000 1.285 64 Y CB 0.261 38.693 38.460 -0.047 0.000 1.078 64 Y HN -0.048 nan 8.280 nan 0.000 0.523 65 L N -0.897 120.337 121.223 0.019 0.000 2.497 65 L HA 0.099 4.443 4.340 0.006 0.000 0.192 65 L C 0.622 177.477 176.870 -0.026 0.000 1.323 65 L CA 0.102 54.942 54.840 -0.001 0.000 2.901 65 L CB -0.196 41.848 42.059 -0.025 0.000 2.761 65 L HN -0.117 nan 8.230 nan 0.000 1.096 66 Q N -0.297 119.481 119.800 -0.037 0.000 2.141 66 Q HA 0.314 4.658 4.340 0.006 0.000 0.248 66 Q C 0.316 176.287 176.000 -0.049 0.000 0.834 66 Q CA 0.404 56.184 55.803 -0.038 0.000 1.096 66 Q CB 1.059 29.782 28.738 -0.024 0.000 1.189 66 Q HN 0.660 nan 8.270 nan 0.000 0.471 67 G N 0.901 109.657 108.800 -0.073 0.000 2.614 67 G HA2 -0.387 3.577 3.960 0.006 0.000 0.303 67 G HA3 -0.387 3.577 3.960 0.006 0.000 0.303 67 G C 0.761 175.632 174.900 -0.050 0.000 1.270 67 G CA 0.355 45.408 45.100 -0.079 0.000 0.988 67 G HN 0.352 nan 8.290 nan 0.000 0.551 68 L N 0.761 121.966 121.223 -0.029 0.000 2.353 68 L HA 0.000 4.344 4.340 0.006 0.000 0.220 68 L C 2.784 179.654 176.870 -0.001 0.000 1.133 68 L CA 1.566 56.406 54.840 -0.001 0.000 0.798 68 L CB -0.264 41.819 42.059 0.039 0.000 0.922 68 L HN 0.425 nan 8.230 nan 0.000 0.445 69 S N -1.468 114.225 115.700 -0.011 0.000 2.593 69 S HA 0.004 4.477 4.470 0.006 0.000 0.217 69 S C 0.836 175.428 174.600 -0.013 0.000 0.966 69 S CA 0.024 58.218 58.200 -0.010 0.000 0.914 69 S CB -0.150 63.042 63.200 -0.012 0.000 0.776 69 S HN 0.323 nan 8.310 nan 0.000 0.523 70 T N 5.108 119.650 114.554 -0.019 0.000 2.829 70 T HA 0.146 4.500 4.350 0.006 0.000 0.293 70 T C -2.461 172.230 174.700 -0.015 0.000 0.970 70 T CA -0.678 61.410 62.100 -0.020 0.000 1.168 70 T CB 0.445 69.296 68.868 -0.030 0.000 0.911 70 T HN 0.100 nan 8.240 nan 0.000 0.535 71 P HA 0.426 nan 4.420 nan 0.000 0.274 71 P C -1.132 176.161 177.300 -0.011 0.000 1.231 71 P CA -0.670 62.425 63.100 -0.009 0.000 0.790 71 P CB 0.565 32.261 31.700 -0.007 0.000 0.951 72 L N -1.305 119.913 121.223 -0.008 0.000 2.465 72 L HA 0.650 4.994 4.340 0.006 0.000 0.257 72 L C -0.409 176.458 176.870 -0.006 0.000 0.988 72 L CA -0.821 54.014 54.840 -0.009 0.000 0.827 72 L CB 0.844 42.897 42.059 -0.010 0.000 1.397 72 L HN 0.040 nan 8.230 nan 0.000 0.410 73 S N 0.999 116.695 115.700 -0.006 0.000 2.617 73 S HA 0.450 4.923 4.470 0.006 0.000 0.269 73 S C -1.790 172.808 174.600 -0.003 0.000 1.292 73 S CA -0.649 57.549 58.200 -0.004 0.000 1.010 73 S CB 1.060 64.258 63.200 -0.003 0.000 0.944 73 S HN 0.677 nan 8.310 nan 0.000 0.536 74 P HA -0.079 nan 4.420 nan 0.000 0.216 74 P C 1.172 178.471 177.300 -0.002 0.000 1.150 74 P CA 0.995 64.094 63.100 -0.001 0.000 0.843 74 P CB -0.044 31.655 31.700 -0.001 0.000 0.787 75 G N -1.499 107.300 108.800 -0.002 0.000 3.141 75 G HA2 0.298 4.262 3.960 0.006 0.000 0.218 75 G HA3 0.298 4.262 3.960 0.006 0.000 0.218 75 G C 0.490 175.388 174.900 -0.004 0.000 1.170 75 G CA 0.200 45.299 45.100 -0.003 0.000 0.769 75 G HN 0.408 nan 8.290 nan 0.000 0.546 76 A N 0.055 122.872 122.820 -0.005 0.000 2.466 76 A HA 0.561 4.885 4.320 0.006 0.000 0.238 76 A C 0.331 177.913 177.584 -0.004 0.000 1.074 76 A CA 0.415 52.448 52.037 -0.006 0.000 0.774 76 A CB 0.335 19.331 19.000 -0.008 0.000 1.015 76 A HN 0.141 nan 8.150 nan 0.000 0.498 77 T N 2.047 116.600 114.554 -0.001 0.000 2.824 77 T HA 0.573 4.927 4.350 0.006 0.000 0.282 77 T C -0.503 174.213 174.700 0.027 0.000 0.993 77 T CA -0.161 61.943 62.100 0.007 0.000 0.967 77 T CB 0.698 69.569 68.868 0.005 0.000 0.960 77 T HN 0.461 nan 8.240 nan 0.000 0.441 78 L N 2.668 123.913 121.223 0.037 0.000 2.346 78 L HA 0.593 4.937 4.340 0.006 0.000 0.274 78 L C -0.675 176.263 176.870 0.114 0.000 1.007 78 L CA -1.070 53.812 54.840 0.071 0.000 0.818 78 L CB 1.823 43.904 42.059 0.037 0.000 1.284 78 L HN 0.499 nan 8.230 nan 0.000 0.424 79 D N 3.038 123.568 120.400 0.218 0.000 2.308 79 D HA 0.563 5.207 4.640 0.006 0.000 0.242 79 D C -0.895 175.572 176.300 0.279 0.000 1.059 79 D CA -0.242 53.931 54.000 0.287 0.000 0.830 79 D CB 2.361 43.397 40.800 0.395 0.000 1.161 79 D HN 0.030 nan 8.370 nan 0.000 0.494 80 L N 2.808 124.105 121.223 0.125 0.000 2.313 80 L HA 0.500 4.844 4.340 0.006 0.000 0.283 80 L C -0.848 176.119 176.870 0.161 0.000 1.013 80 L CA -0.465 54.494 54.840 0.198 0.000 0.816 80 L CB 0.812 42.929 42.059 0.097 0.000 1.236 80 L HN 0.221 nan 8.230 nan 0.000 0.419 81 F N 4.436 124.612 119.950 0.378 0.000 2.520 81 F HA 0.659 5.188 4.527 0.004 0.000 0.322 81 F C -1.998 173.785 175.800 -0.027 0.000 1.103 81 F CA -1.803 56.281 58.000 0.139 0.000 0.926 81 F CB 1.832 40.846 39.000 0.023 0.000 1.154 81 F HN 0.333 nan 8.300 nan 0.000 0.453 82 P HA 0.242 nan 4.420 nan 0.000 0.279 82 P C -2.735 174.517 177.300 -0.080 0.000 1.282 82 P CA -1.808 61.005 63.100 -0.479 0.000 0.788 82 P CB -0.005 31.188 31.700 -0.846 0.000 1.139 83 P HA -0.102 nan 4.420 nan 0.000 0.259 83 P C -0.152 177.157 177.300 0.015 0.000 1.155 83 P CA 0.661 63.761 63.100 -0.001 0.000 0.759 83 P CB -0.143 31.553 31.700 -0.005 0.000 0.753 84 V N 2.916 122.843 119.914 0.020 0.000 2.752 84 V HA 0.248 4.372 4.120 0.006 0.000 0.306 84 V C 0.847 176.959 176.094 0.030 0.000 1.099 84 V CA 1.581 63.893 62.300 0.020 0.000 1.240 84 V CB -0.479 31.343 31.823 -0.002 0.000 0.887 84 V HN 0.835 nan 8.190 nan 0.000 0.499 85 A N 3.680 126.532 122.820 0.053 0.000 2.597 85 A HA 0.728 5.051 4.320 0.006 0.000 0.292 85 A C -0.060 177.558 177.584 0.057 0.000 1.057 85 A CA -0.196 51.868 52.037 0.046 0.000 0.674 85 A CB 0.811 19.834 19.000 0.038 0.000 1.278 85 A HN 1.317 nan 8.150 nan 0.000 0.416 86 G N -0.498 108.318 108.800 0.028 0.000 2.380 86 G HA2 0.598 4.562 3.960 0.006 0.000 0.242 86 G HA3 0.598 4.562 3.960 0.006 0.000 0.242 86 G C 0.375 175.251 174.900 -0.039 0.000 1.298 86 G CA 0.805 45.912 45.100 0.011 0.000 0.878 86 G HN 1.918 nan 8.290 nan 0.000 0.542 87 G N -0.427 108.303 108.800 -0.116 0.000 2.494 87 G HA2 0.724 4.688 3.960 0.006 0.000 0.308 87 G HA3 0.724 4.688 3.960 0.006 0.000 0.308 87 G C -0.685 173.914 174.900 -0.500 0.000 1.263 87 G CA 0.014 44.923 45.100 -0.319 0.000 0.840 87 G HN 1.326 nan 8.290 nan 0.000 0.479 88 G N -0.966 107.352 108.800 -0.802 0.000 2.687 88 G HA2 0.704 4.667 3.960 0.006 0.000 0.301 88 G HA3 0.704 4.667 3.960 0.006 0.000 0.301 88 G C -1.668 172.671 174.900 -0.936 0.000 1.416 88 G CA -0.460 44.254 45.100 -0.644 0.000 1.005 88 G HN 0.452 nan 8.290 nan 0.000 0.509 89 F N 0.126 119.988 119.950 -0.148 0.000 2.588 89 F HA 0.693 5.225 4.527 0.009 0.000 0.314 89 F C 0.121 175.826 175.800 -0.158 0.000 1.069 89 F CA -1.026 56.765 58.000 -0.349 0.000 0.931 89 F CB 2.790 41.139 39.000 -1.084 0.000 1.260 89 F HN 0.694 nan 8.300 nan 0.000 0.465 90 E N 0.750 121.071 120.200 0.201 0.000 2.408 90 E HA 0.813 5.167 4.350 0.006 0.000 0.275 90 E C -1.409 175.490 176.600 0.498 0.000 0.935 90 E CA -1.285 55.350 56.400 0.391 0.000 0.775 90 E CB 3.344 33.183 29.700 0.231 0.000 1.277 90 E HN 0.683 nan 8.360 nan 0.000 0.455 91 R N 0.659 121.405 120.500 0.410 0.000 2.634 91 R HA 0.392 4.736 4.340 0.006 0.000 0.263 91 R C -1.583 174.689 176.300 -0.046 0.000 1.060 91 R CA -0.494 55.673 56.100 0.113 0.000 0.898 91 R CB 2.317 32.561 30.300 -0.093 0.000 1.253 91 R HN 0.674 nan 8.270 nan 0.000 0.461 92 T N 4.051 118.521 114.554 -0.141 0.000 2.758 92 T HA 0.466 4.820 4.350 0.006 0.000 0.285 92 T C -0.963 173.627 174.700 -0.183 0.000 0.981 92 T CA -0.123 61.951 62.100 -0.043 0.000 0.965 92 T CB 0.193 69.076 68.868 0.026 0.000 0.927 92 T HN 0.244 nan 8.240 nan 0.000 0.448 93 F N 1.616 121.630 119.950 0.107 0.000 2.421 93 F HA 0.574 5.103 4.527 0.003 0.000 0.337 93 F C 1.142 176.998 175.800 0.094 0.000 1.105 93 F CA -0.746 57.302 58.000 0.080 0.000 1.049 93 F CB 1.265 40.341 39.000 0.126 0.000 1.139 93 F HN 0.615 nan 8.300 nan 0.000 0.479 94 G N 1.416 110.353 108.800 0.229 0.000 2.353 94 G HA2 0.454 4.418 3.960 0.006 0.000 0.284 94 G HA3 0.454 4.418 3.960 0.006 0.000 0.284 94 G C 0.226 175.229 174.900 0.171 0.000 1.172 94 G CA -0.178 45.019 45.100 0.161 0.000 0.854 94 G HN 1.319 nan 8.290 nan 0.000 0.485 95 A N 1.076 123.986 122.820 0.151 0.000 2.783 95 A HA -0.213 4.111 4.320 0.006 0.000 0.292 95 A C 0.077 177.769 177.584 0.179 0.000 1.495 95 A CA 0.924 53.042 52.037 0.135 0.000 0.787 95 A CB -1.912 17.150 19.000 0.104 0.000 1.017 95 A HN 1.585 nan 8.150 nan 0.000 0.516 96 F N 1.739 121.672 119.950 -0.029 0.000 2.359 96 F HA 0.503 5.036 4.527 0.011 0.000 0.370 96 F C -1.960 173.724 175.800 -0.193 0.000 1.077 96 F CA -2.845 55.063 58.000 -0.153 0.000 1.136 96 F CB 1.243 40.133 39.000 -0.184 0.000 1.387 96 F HN 0.183 nan 8.300 nan 0.000 0.468 97 P HA 0.133 nan 4.420 nan 0.000 0.268 97 P C -2.441 174.463 177.300 -0.659 0.000 1.205 97 P CA -0.947 61.918 63.100 -0.391 0.000 0.771 97 P CB 1.036 32.525 31.700 -0.353 0.000 0.858 98 P HA -0.169 nan 4.420 nan 0.000 0.215 98 P C 1.724 178.829 177.300 -0.324 0.000 1.157 98 P CA 1.722 64.661 63.100 -0.268 0.000 0.874 98 P CB -0.594 31.194 31.700 0.147 0.000 0.790 99 W N -0.119 121.082 121.300 -0.165 0.000 2.342 99 W HA -0.149 4.515 4.660 0.007 0.000 0.297 99 W C 1.403 177.766 176.519 -0.259 0.000 1.213 99 W CA 0.423 57.673 57.345 -0.157 0.000 1.251 99 W CB -1.648 27.752 29.460 -0.099 0.000 1.136 99 W HN -0.078 nan 8.180 nan 0.000 0.526 100 L N 1.471 121.875 121.223 -1.365 0.000 2.072 100 L HA -0.079 4.265 4.340 0.006 0.000 0.205 100 L C 2.615 178.997 176.870 -0.813 0.000 1.079 100 L CA 1.693 55.748 54.840 -1.309 0.000 0.752 100 L CB -1.400 39.790 42.059 -1.449 0.000 0.906 100 L HN 0.035 nan 8.230 nan 0.000 0.436 101 L N -0.356 120.214 121.223 -1.089 0.000 2.046 101 L HA -0.185 4.159 4.340 0.006 0.000 0.208 101 L C 2.343 178.746 176.870 -0.779 0.000 1.077 101 L CA 1.735 55.955 54.840 -1.034 0.000 0.747 101 L CB -0.772 40.422 42.059 -1.442 0.000 0.896 101 L HN 0.383 nan 8.230 nan 0.000 0.432 102 E N -0.517 119.267 120.200 -0.693 0.000 2.058 102 E HA -0.301 4.052 4.350 0.006 0.000 0.194 102 E C 2.314 178.623 176.600 -0.486 0.000 0.997 102 E CA 1.413 57.482 56.400 -0.552 0.000 0.801 102 E CB -0.227 29.365 29.700 -0.179 0.000 0.746 102 E HN 0.474 nan 8.360 nan 0.000 0.450 103 R N 0.026 120.291 120.500 -0.392 0.000 2.091 103 R HA -0.209 4.135 4.340 0.006 0.000 0.238 103 R C 2.084 178.048 176.300 -0.560 0.000 1.136 103 R CA 1.541 57.413 56.100 -0.380 0.000 0.959 103 R CB -0.280 29.815 30.300 -0.342 0.000 0.856 103 R HN 0.188 nan 8.270 nan 0.000 0.437 104 Y N 0.932 120.831 120.300 -0.667 0.000 2.145 104 Y HA -0.181 4.372 4.550 0.006 0.000 0.286 104 Y C 2.256 177.306 175.900 -1.417 0.000 1.145 104 Y CA 1.607 59.063 58.100 -1.072 0.000 1.148 104 Y CB -0.367 37.405 38.460 -1.145 0.000 0.981 104 Y HN 0.031 nan 8.280 nan 0.000 0.507 105 L N -0.349 120.341 121.223 -0.889 0.000 2.042 105 L HA -0.251 4.092 4.340 0.006 0.000 0.210 105 L C 2.226 178.876 176.870 -0.367 0.000 1.076 105 L CA 1.637 56.106 54.840 -0.619 0.000 0.749 105 L CB -0.558 41.066 42.059 -0.725 0.000 0.893 105 L HN 0.276 nan 8.230 nan 0.000 0.432 106 E N -0.026 119.956 120.200 -0.364 0.000 2.110 106 E HA -0.226 4.128 4.350 0.006 0.000 0.193 106 E C 2.019 178.557 176.600 -0.104 0.000 0.988 106 E CA 1.077 57.396 56.400 -0.136 0.000 0.804 106 E CB -0.019 29.617 29.700 -0.106 0.000 0.745 106 E HN 0.501 nan 8.360 nan 0.000 0.458 107 E N -0.492 119.578 120.200 -0.217 0.000 2.347 107 E HA -0.125 4.228 4.350 0.006 0.000 0.196 107 E C 0.936 177.612 176.600 0.128 0.000 1.008 107 E CA 0.387 56.727 56.400 -0.100 0.000 0.852 107 E CB 0.105 29.691 29.700 -0.190 0.000 0.783 107 E HN 0.384 nan 8.360 nan 0.000 0.505 108 W N -0.114 121.204 121.300 0.030 0.000 3.290 108 W HA 0.304 4.966 4.660 0.003 0.000 0.287 108 W C 1.203 177.733 176.519 0.019 0.000 1.288 108 W CA 0.612 58.000 57.345 0.072 0.000 1.725 108 W CB 0.163 29.686 29.460 0.105 0.000 1.103 108 W HN 0.118 nan 8.180 nan 0.000 0.670 109 G N 0.029 108.937 108.800 0.179 0.000 2.141 109 G HA2 -0.187 3.777 3.960 0.006 0.000 0.242 109 G HA3 -0.187 3.777 3.960 0.006 0.000 0.242 109 G C 0.699 175.643 174.900 0.073 0.000 0.982 109 G CA -0.229 44.937 45.100 0.110 0.000 0.662 109 G HN 0.485 nan 8.290 nan 0.000 0.527 110 G N -0.325 108.519 108.800 0.074 0.000 2.491 110 G HA2 0.512 4.476 3.960 0.006 0.000 0.242 110 G HA3 0.512 4.476 3.960 0.006 0.000 0.242 110 G C 0.076 175.104 174.900 0.213 0.000 1.266 110 G CA 0.813 45.979 45.100 0.109 0.000 0.844 110 G HN 0.545 nan 8.290 nan 0.000 0.571 111 T N 1.665 116.298 114.554 0.131 0.000 2.771 111 T HA 0.320 4.673 4.350 0.006 0.000 0.281 111 T C 0.540 175.110 174.700 -0.217 0.000 0.982 111 T CA -0.487 61.620 62.100 0.012 0.000 0.978 111 T CB 1.102 69.953 68.868 -0.027 0.000 0.930 111 T HN 0.568 nan 8.240 nan 0.000 0.447 112 R N 2.395 122.617 120.500 -0.464 0.000 2.401 112 R HA 0.095 4.438 4.340 0.006 0.000 0.299 112 R C 0.314 176.350 176.300 -0.440 0.000 1.064 112 R CA 0.305 55.857 56.100 -0.913 0.000 1.000 112 R CB 0.286 30.154 30.300 -0.719 0.000 0.973 112 R HN 0.717 nan 8.270 nan 0.000 0.438 113 E N 2.791 122.755 120.200 -0.393 0.000 2.660 113 E HA 0.219 4.573 4.350 0.006 0.000 0.216 113 E C -0.063 176.426 176.600 -0.185 0.000 0.986 113 E CA -0.077 56.194 56.400 -0.215 0.000 1.037 113 E CB 1.466 31.078 29.700 -0.146 0.000 1.041 113 E HN 0.927 nan 8.360 nan 0.000 0.480 114 G N 1.356 110.018 108.800 -0.230 0.000 2.336 114 G HA2 -0.008 3.956 3.960 0.006 0.000 0.300 114 G HA3 -0.008 3.956 3.960 0.006 0.000 0.300 114 G C -1.663 173.123 174.900 -0.189 0.000 1.375 114 G CA -1.065 43.933 45.100 -0.171 0.000 0.885 114 G HN -0.018 nan 8.290 nan 0.000 0.599 115 E N 0.176 120.291 120.200 -0.143 0.000 2.220 115 E HA 0.482 4.835 4.350 0.006 0.000 0.272 115 E C 1.141 177.589 176.600 -0.254 0.000 1.099 115 E CA 1.400 57.718 56.400 -0.136 0.000 0.907 115 E CB 0.141 29.790 29.700 -0.085 0.000 1.022 115 E HN 2.228 nan 8.360 nan 0.000 0.428 116 G N 2.987 111.539 108.800 -0.413 0.000 2.149 116 G HA2 -0.184 3.780 3.960 0.006 0.000 0.235 116 G HA3 -0.184 3.780 3.960 0.006 0.000 0.235 116 G C -0.396 174.067 174.900 -0.729 0.000 1.018 116 G CA 0.106 44.553 45.100 -1.087 0.000 0.728 116 G HN 0.550 nan 8.290 nan 0.000 0.508 117 V N -0.116 119.620 119.914 -0.297 0.000 2.612 117 V HA 0.663 4.787 4.120 0.006 0.000 0.301 117 V C -0.778 175.268 176.094 -0.080 0.000 1.059 117 V CA -1.062 61.173 62.300 -0.108 0.000 0.886 117 V CB 1.613 33.354 31.823 -0.136 0.000 1.007 117 V HN 0.293 nan 8.190 nan 0.000 0.426 118 Y N 2.817 123.133 120.300 0.027 0.000 2.477 118 Y HA 0.648 5.203 4.550 0.008 0.000 0.347 118 Y C 0.165 176.059 175.900 -0.011 0.000 0.981 118 Y CA -0.693 57.423 58.100 0.026 0.000 1.033 118 Y CB 2.355 40.859 38.460 0.074 0.000 1.245 118 Y HN 0.551 nan 8.280 nan 0.000 0.455 119 R N 3.905 124.443 120.500 0.064 0.000 2.393 119 R HA 0.719 5.063 4.340 0.006 0.000 0.310 119 R C -1.748 174.523 176.300 -0.047 0.000 0.968 119 R CA -0.266 55.834 56.100 0.001 0.000 0.867 119 R CB 0.665 30.952 30.300 -0.021 0.000 1.124 119 R HN 0.771 nan 8.270 nan 0.000 0.450 120 L N 4.568 125.695 121.223 -0.161 0.000 2.279 120 L HA 0.578 4.922 4.340 0.006 0.000 0.262 120 L C -2.141 174.608 176.870 -0.202 0.000 1.019 120 L CA -2.765 51.858 54.840 -0.362 0.000 0.823 120 L CB 2.413 43.873 42.059 -0.998 0.000 1.358 120 L HN 0.553 nan 8.230 nan 0.000 0.432 121 P HA 0.114 nan 4.420 nan 0.000 0.264 121 P C 0.444 177.896 177.300 0.253 0.000 1.236 121 P CA 0.684 63.863 63.100 0.132 0.000 0.811 121 P CB 0.374 32.221 31.700 0.245 0.000 0.840 122 G N 2.372 111.264 108.800 0.152 0.000 2.143 122 G HA2 0.002 3.966 3.960 0.006 0.000 0.249 122 G HA3 0.002 3.966 3.960 0.006 0.000 0.249 122 G C 0.159 175.165 174.900 0.177 0.000 0.981 122 G CA -0.071 45.133 45.100 0.174 0.000 0.665 122 G HN 0.888 nan 8.290 nan 0.000 0.528 123 A N -1.808 121.071 122.820 0.099 0.000 2.608 123 A HA 0.846 5.170 4.320 0.006 0.000 0.292 123 A C -1.053 176.542 177.584 0.017 0.000 1.066 123 A CA 0.061 52.152 52.037 0.091 0.000 0.676 123 A CB 1.674 20.805 19.000 0.218 0.000 1.277 123 A HN 1.436 nan 8.150 nan 0.000 0.413 124 V N 0.804 120.754 119.914 0.059 0.000 2.588 124 V HA 0.581 4.705 4.120 0.006 0.000 0.304 124 V C -0.602 175.565 176.094 0.123 0.000 1.042 124 V CA -0.585 61.753 62.300 0.062 0.000 0.877 124 V CB 1.700 33.549 31.823 0.044 0.000 0.996 124 V HN 0.766 nan 8.190 nan 0.000 0.425 125 V N 5.803 125.817 119.914 0.167 0.000 2.384 125 V HA 0.571 4.695 4.120 0.006 0.000 0.287 125 V C -0.018 176.249 176.094 0.287 0.000 1.020 125 V CA -0.677 61.780 62.300 0.262 0.000 0.850 125 V CB 1.604 33.608 31.823 0.300 0.000 0.987 125 V HN 0.821 nan 8.190 nan 0.000 0.436 126 R N 4.752 125.410 120.500 0.264 0.000 2.534 126 R HA 0.778 5.122 4.340 0.006 0.000 0.301 126 R C -1.288 175.174 176.300 0.271 0.000 0.961 126 R CA -0.450 55.742 56.100 0.154 0.000 0.871 126 R CB 2.185 32.531 30.300 0.077 0.000 1.170 126 R HN 0.730 nan 8.270 nan 0.000 0.446 127 F N -0.658 119.356 119.950 0.107 0.000 2.619 127 F HA 0.696 5.229 4.527 0.009 0.000 0.308 127 F C -0.970 174.875 175.800 0.075 0.000 1.097 127 F CA -1.182 56.878 58.000 0.099 0.000 0.953 127 F CB 1.871 40.917 39.000 0.078 0.000 1.287 127 F HN 0.379 nan 8.300 nan 0.000 0.446 128 R N 1.614 122.264 120.500 0.249 0.000 2.604 128 R HA 0.317 4.661 4.340 0.006 0.000 0.270 128 R C -1.552 174.853 176.300 0.174 0.000 1.052 128 R CA -0.613 55.577 56.100 0.149 0.000 0.902 128 R CB 2.198 32.536 30.300 0.065 0.000 1.233 128 R HN 0.930 nan 8.270 nan 0.000 0.455 129 E N 2.600 122.889 120.200 0.147 0.000 2.360 129 E HA 0.164 4.517 4.350 0.006 0.000 0.269 129 E C 0.275 176.935 176.600 0.100 0.000 1.022 129 E CA -0.270 56.206 56.400 0.127 0.000 0.887 129 E CB 1.389 31.154 29.700 0.109 0.000 0.990 129 E HN 0.415 nan 8.360 nan 0.000 0.426 130 V N 0.217 120.189 119.914 0.098 0.000 3.770 130 V HA 0.381 4.505 4.120 0.006 0.000 0.288 130 V C 0.116 176.251 176.094 0.068 0.000 1.291 130 V CA -0.987 61.360 62.300 0.078 0.000 0.948 130 V CB 0.822 32.693 31.823 0.079 0.000 1.269 130 V HN 0.498 nan 8.190 nan 0.000 0.469 131 E N 1.964 122.198 120.200 0.058 0.000 2.366 131 E HA 0.343 4.697 4.350 0.006 0.000 0.266 131 E C -2.511 174.122 176.600 0.054 0.000 1.015 131 E CA -1.517 54.913 56.400 0.051 0.000 0.906 131 E CB 0.348 30.073 29.700 0.042 0.000 0.979 131 E HN 0.587 nan 8.360 nan 0.000 0.443 132 P HA 0.052 nan 4.420 nan 0.000 0.269 132 P C -0.713 176.616 177.300 0.048 0.000 1.215 132 P CA -0.016 63.118 63.100 0.056 0.000 0.780 132 P CB 0.509 32.242 31.700 0.054 0.000 0.898 133 L N 2.011 123.263 121.223 0.049 0.000 2.357 133 L HA 0.386 4.730 4.340 0.006 0.000 0.273 133 L C 0.759 177.652 176.870 0.037 0.000 1.080 133 L CA -0.493 54.371 54.840 0.040 0.000 0.803 133 L CB 0.855 42.938 42.059 0.040 0.000 1.174 133 L HN 0.289 nan 8.230 nan 0.000 0.443 134 K N 2.063 122.481 120.400 0.031 0.000 2.339 134 K HA 0.493 4.817 4.320 0.006 0.000 0.264 134 K C -1.443 175.173 176.600 0.026 0.000 0.986 134 K CA -0.497 55.807 56.287 0.029 0.000 0.866 134 K CB 1.504 34.019 32.500 0.026 0.000 1.103 134 K HN 0.303 nan 8.250 nan 0.000 0.441 135 V N 4.843 124.773 119.914 0.026 0.000 2.284 135 V HA 0.381 4.505 4.120 0.006 0.000 0.274 135 V C 0.813 176.920 176.094 0.022 0.000 1.023 135 V CA 0.106 62.420 62.300 0.023 0.000 0.808 135 V CB 0.243 32.081 31.823 0.025 0.000 1.035 135 V HN 1.172 nan 8.190 nan 0.000 0.445 136 G N 5.305 114.117 108.800 0.019 0.000 2.561 136 G HA2 -0.293 3.671 3.960 0.006 0.000 0.289 136 G HA3 -0.293 3.671 3.960 0.006 0.000 0.289 136 G C 0.834 175.746 174.900 0.019 0.000 1.169 136 G CA 0.464 45.574 45.100 0.018 0.000 0.980 136 G HN 0.751 nan 8.290 nan 0.000 0.550 137 S N 0.193 115.905 115.700 0.019 0.000 2.614 137 S HA 0.431 4.905 4.470 0.006 0.000 0.230 137 S C 0.135 174.749 174.600 0.023 0.000 0.952 137 S CA 0.439 58.651 58.200 0.020 0.000 0.949 137 S CB 0.204 63.415 63.200 0.018 0.000 0.786 137 S HN 0.789 nan 8.310 nan 0.000 0.478 138 L N 1.834 123.072 121.223 0.026 0.000 2.305 138 L HA 0.575 4.919 4.340 0.006 0.000 0.284 138 L C -0.218 176.672 176.870 0.034 0.000 1.013 138 L CA -0.163 54.695 54.840 0.030 0.000 0.819 138 L CB 1.654 43.732 42.059 0.031 0.000 1.227 138 L HN -0.063 nan 8.230 nan 0.000 0.417 139 S N 6.094 121.817 115.700 0.037 0.000 2.422 139 S HA 0.582 5.056 4.470 0.006 0.000 0.298 139 S C -0.276 174.354 174.600 0.050 0.000 1.118 139 S CA -0.573 57.652 58.200 0.041 0.000 1.083 139 S CB -0.059 63.165 63.200 0.040 0.000 0.971 139 S HN 0.540 nan 8.310 nan 0.000 0.478 140 I N 7.396 127.998 120.570 0.052 0.000 2.306 140 I HA 0.315 4.488 4.170 0.006 0.000 0.288 140 I C -2.200 173.959 176.117 0.071 0.000 1.036 140 I CA -2.491 58.846 61.300 0.062 0.000 1.221 140 I CB 1.388 39.423 38.000 0.059 0.000 1.385 140 I HN 0.395 nan 8.210 nan 0.000 0.472 141 P HA -0.010 nan 4.420 nan 0.000 0.266 141 P C -0.956 176.406 177.300 0.103 0.000 1.193 141 P CA 0.020 63.172 63.100 0.088 0.000 0.770 141 P CB 0.449 32.204 31.700 0.092 0.000 0.836 142 Q N 1.749 121.612 119.800 0.106 0.000 2.321 142 Q HA 0.457 4.801 4.340 0.006 0.000 0.270 142 Q C -1.177 174.912 176.000 0.148 0.000 1.032 142 Q CA -0.804 55.074 55.803 0.125 0.000 0.784 142 Q CB 2.345 31.140 28.738 0.096 0.000 1.264 142 Q HN 0.300 nan 8.270 nan 0.000 0.448 143 L N 2.625 123.971 121.223 0.205 0.000 2.298 143 L HA 0.425 4.769 4.340 0.006 0.000 0.284 143 L C -0.281 176.757 176.870 0.281 0.000 1.013 143 L CA -0.185 54.792 54.840 0.229 0.000 0.824 143 L CB 1.139 43.323 42.059 0.208 0.000 1.221 143 L HN 0.469 nan 8.230 nan 0.000 0.418 144 R N 4.395 125.038 120.500 0.238 0.000 2.267 144 R HA 0.573 4.917 4.340 0.006 0.000 0.319 144 R C -1.565 174.926 176.300 0.318 0.000 1.067 144 R CA -0.353 55.889 56.100 0.237 0.000 0.936 144 R CB 0.744 31.148 30.300 0.174 0.000 1.006 144 R HN 0.543 nan 8.270 nan 0.000 0.452 145 V N 4.799 124.935 119.914 0.371 0.000 2.487 145 V HA 0.324 4.448 4.120 0.006 0.000 0.298 145 V C -0.587 175.757 176.094 0.417 0.000 1.028 145 V CA -0.746 61.813 62.300 0.433 0.000 0.860 145 V CB 1.827 33.967 31.823 0.528 0.000 0.991 145 V HN 0.823 nan 8.190 nan 0.000 0.427 146 E N 3.235 123.651 120.200 0.360 0.000 2.222 146 E HA 0.725 5.079 4.350 0.006 0.000 0.267 146 E C -1.540 175.246 176.600 0.309 0.000 0.884 146 E CA -0.705 55.876 56.400 0.302 0.000 0.764 146 E CB 2.856 32.670 29.700 0.190 0.000 1.169 146 E HN 0.424 nan 8.360 nan 0.000 0.413 147 V N 2.693 122.794 119.914 0.312 0.000 2.577 147 V HA 0.336 4.460 4.120 0.006 0.000 0.303 147 V C -0.444 175.740 176.094 0.149 0.000 1.042 147 V CA -0.731 61.745 62.300 0.294 0.000 0.872 147 V CB 1.595 33.699 31.823 0.468 0.000 0.998 147 V HN 0.775 nan 8.190 nan 0.000 0.423 148 E N 3.501 123.762 120.200 0.102 0.000 2.367 148 E HA 0.900 5.253 4.350 0.006 0.000 0.273 148 E C -0.258 176.370 176.600 0.047 0.000 0.903 148 E CA -0.555 55.852 56.400 0.012 0.000 0.764 148 E CB 2.842 32.526 29.700 -0.027 0.000 1.252 148 E HN 1.150 nan 8.360 nan 0.000 0.446 149 G N 1.197 110.009 108.800 0.018 0.000 2.361 149 G HA2 -0.106 3.858 3.960 0.006 0.000 0.331 149 G HA3 -0.106 3.858 3.960 0.006 0.000 0.331 149 G C 0.077 175.012 174.900 0.059 0.000 1.324 149 G CA -0.344 44.785 45.100 0.048 0.000 0.984 149 G HN 0.415 nan 8.290 nan 0.000 0.586 150 E N 0.117 120.357 120.200 0.066 0.000 2.118 150 E HA -0.096 4.258 4.350 0.006 0.000 0.195 150 E C 1.548 178.199 176.600 0.086 0.000 0.992 150 E CA 1.607 58.045 56.400 0.063 0.000 0.804 150 E CB 0.079 29.813 29.700 0.057 0.000 0.741 150 E HN 0.675 nan 8.360 nan 0.000 0.458 151 E N -0.324 119.960 120.200 0.140 0.000 2.499 151 E HA 0.264 4.618 4.350 0.006 0.000 0.207 151 E C 1.148 177.880 176.600 0.220 0.000 1.034 151 E CA -0.035 56.454 56.400 0.148 0.000 1.098 151 E CB 0.618 30.437 29.700 0.198 0.000 1.148 151 E HN 0.114 nan 8.360 nan 0.000 0.447 152 A N 1.187 124.137 122.820 0.215 0.000 1.908 152 A HA -0.271 4.053 4.320 0.006 0.000 0.218 152 A C 2.078 179.824 177.584 0.271 0.000 1.181 152 A CA 1.614 53.826 52.037 0.291 0.000 0.627 152 A CB -0.206 18.923 19.000 0.214 0.000 0.818 152 A HN 0.357 nan 8.150 nan 0.000 0.445 153 E N -0.263 119.988 120.200 0.084 0.000 2.038 153 E HA -0.266 4.088 4.350 0.006 0.000 0.195 153 E C 2.311 178.663 176.600 -0.414 0.000 1.000 153 E CA 1.360 57.497 56.400 -0.439 0.000 0.803 153 E CB -0.216 29.082 29.700 -0.670 0.000 0.750 153 E HN 0.606 nan 8.360 nan 0.000 0.448 154 R N -0.207 120.109 120.500 -0.307 0.000 2.097 154 R HA -0.193 4.151 4.340 0.006 0.000 0.236 154 R C 2.062 178.087 176.300 -0.459 0.000 1.135 154 R CA 2.280 58.118 56.100 -0.438 0.000 0.934 154 R CB -0.612 29.346 30.300 -0.569 0.000 0.846 154 R HN 0.309 nan 8.270 nan 0.000 0.431 155 W N -0.310 120.938 121.300 -0.086 0.000 2.436 155 W HA -0.057 4.607 4.660 0.007 0.000 0.284 155 W C 2.083 178.617 176.519 0.024 0.000 1.225 155 W CA 0.222 57.532 57.345 -0.058 0.000 1.271 155 W CB -0.362 29.126 29.460 0.048 0.000 1.114 155 W HN 0.141 nan 8.180 nan 0.000 0.559 156 F N 1.755 121.760 119.950 0.091 0.000 2.102 156 F HA -0.234 4.298 4.527 0.008 0.000 0.298 156 F C 2.298 178.061 175.800 -0.061 0.000 1.105 156 F CA 1.720 59.761 58.000 0.067 0.000 1.239 156 F CB -0.098 38.908 39.000 0.010 0.000 0.991 156 F HN -0.262 nan 8.300 nan 0.000 0.474 157 E N 0.242 120.289 120.200 -0.256 0.000 2.152 157 E HA -0.115 4.239 4.350 0.006 0.000 0.192 157 E C 2.308 178.771 176.600 -0.228 0.000 0.983 157 E CA 0.491 56.626 56.400 -0.442 0.000 0.818 157 E CB -0.335 28.779 29.700 -0.978 0.000 0.758 157 E HN 0.359 nan 8.360 nan 0.000 0.467 158 R N 0.565 120.937 120.500 -0.214 0.000 2.096 158 R HA -0.034 4.310 4.340 0.006 0.000 0.235 158 R C 2.426 178.719 176.300 -0.012 0.000 1.127 158 R CA 0.651 56.614 56.100 -0.229 0.000 0.968 158 R CB -0.623 29.307 30.300 -0.616 0.000 0.861 158 R HN 0.279 nan 8.270 nan 0.000 0.440 159 I N 0.329 120.943 120.570 0.073 0.000 2.315 159 I HA -0.219 3.955 4.170 0.006 0.000 0.248 159 I C 2.463 178.420 176.117 -0.267 0.000 1.117 159 I CA 1.170 62.507 61.300 0.062 0.000 1.404 159 I CB -0.389 37.659 38.000 0.080 0.000 1.071 159 I HN 0.073 nan 8.210 nan 0.000 0.419 160 A N 0.720 123.423 122.820 -0.195 0.000 1.933 160 A HA -0.241 4.082 4.320 0.006 0.000 0.218 160 A C 2.225 179.748 177.584 -0.102 0.000 1.175 160 A CA 1.331 53.297 52.037 -0.119 0.000 0.628 160 A CB -0.839 18.099 19.000 -0.103 0.000 0.814 160 A HN 0.396 nan 8.150 nan 0.000 0.444 161 F N 1.074 120.892 119.950 -0.221 0.000 2.102 161 F HA -0.101 4.429 4.527 0.007 0.000 0.298 161 F C 2.629 178.271 175.800 -0.263 0.000 1.105 161 F CA 0.727 58.620 58.000 -0.178 0.000 1.239 161 F CB -1.004 37.915 39.000 -0.135 0.000 0.991 161 F HN 0.270 nan 8.300 nan 0.000 0.474 162 A N 0.275 122.990 122.820 -0.175 0.000 1.883 162 A HA -0.104 4.220 4.320 0.006 0.000 0.217 162 A C 2.463 179.650 177.584 -0.663 0.000 1.186 162 A CA 2.247 53.902 52.037 -0.635 0.000 0.624 162 A CB -1.563 16.794 19.000 -1.071 0.000 0.822 162 A HN 0.452 nan 8.150 nan 0.000 0.444 163 A N 0.194 122.449 122.820 -0.942 0.000 2.019 163 A HA -0.073 4.251 4.320 0.006 0.000 0.219 163 A C 2.392 179.672 177.584 -0.507 0.000 1.164 163 A CA 2.154 53.429 52.037 -1.271 0.000 0.644 163 A CB -0.922 17.034 19.000 -1.740 0.000 0.805 163 A HN 1.115 nan 8.150 nan 0.000 0.449 164 S N -0.660 114.886 115.700 -0.256 0.000 2.547 164 S HA 0.017 4.491 4.470 0.006 0.000 0.235 164 S C 1.169 175.753 174.600 -0.027 0.000 0.980 164 S CA -0.087 58.061 58.200 -0.087 0.000 0.941 164 S CB -0.194 62.995 63.200 -0.019 0.000 0.763 164 S HN 0.440 nan 8.310 nan 0.000 0.532 165 R N 0.000 120.479 120.500 -0.035 0.000 2.786 165 R HA 0.000 4.344 4.340 0.006 0.000 0.208 165 R CA 0.000 56.121 56.100 0.035 0.000 0.921 165 R CB 0.000 30.347 30.300 0.079 0.000 0.687 165 R HN 0.000 nan 8.270 nan 0.000 0.535