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 2gln_1_B DATA FIRST_RESID 2 DATA SEQUENCE GLLSRLRKRE PISIYDKIGG HEAIEVVVED FYVRVLADDQ LSAFFSGTNM DATA SEQUENCE SRLKGKAVEF FAAALGGPEP YTGAPMKQVH QGRGITMHHF SLVAGHLADA DATA SEQUENCE LTAAGVPSET ITEILGVIAP LAVDVTSGES TT 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 2 G C 0.000 174.932 174.900 0.054 0.000 0.946 2 G CA 0.000 45.130 45.100 0.050 0.000 0.502 3 L N 0.345 121.610 121.223 0.070 0.000 2.131 3 L HA 0.091 4.432 4.340 0.001 0.000 0.210 3 L C 2.504 179.397 176.870 0.038 0.000 1.092 3 L CA 2.267 57.145 54.840 0.063 0.000 0.759 3 L CB -0.639 41.460 42.059 0.067 0.000 0.903 3 L HN 0.614 nan 8.230 nan 0.000 0.435 4 L N -1.087 120.154 121.223 0.031 0.000 2.012 4 L HA -0.190 4.151 4.340 0.001 0.000 0.210 4 L C 2.481 179.362 176.870 0.018 0.000 1.073 4 L CA 2.160 57.012 54.840 0.021 0.000 0.748 4 L CB -0.887 41.182 42.059 0.017 0.000 0.891 4 L HN 0.283 nan 8.230 nan 0.000 0.431 5 S N -0.552 115.159 115.700 0.018 0.000 2.368 5 S HA -0.139 4.332 4.470 0.001 0.000 0.225 5 S C 1.967 176.575 174.600 0.013 0.000 1.030 5 S CA 1.205 59.413 58.200 0.013 0.000 0.999 5 S CB -0.307 62.899 63.200 0.011 0.000 0.844 5 S HN 0.446 nan 8.310 nan 0.000 0.459 6 R N 0.751 121.262 120.500 0.018 0.000 2.091 6 R HA -0.018 4.322 4.340 0.001 0.000 0.238 6 R C 2.237 178.546 176.300 0.015 0.000 1.136 6 R CA 1.155 57.265 56.100 0.016 0.000 0.959 6 R CB -0.613 29.701 30.300 0.024 0.000 0.856 6 R HN 0.367 nan 8.270 nan 0.000 0.437 7 L N 0.100 121.334 121.223 0.018 0.000 2.093 7 L HA -0.151 4.190 4.340 0.001 0.000 0.208 7 L C 2.521 179.398 176.870 0.010 0.000 1.085 7 L CA 1.321 56.170 54.840 0.015 0.000 0.755 7 L CB -0.323 41.745 42.059 0.016 0.000 0.904 7 L HN 0.146 nan 8.230 nan 0.000 0.435 8 R N 0.206 120.712 120.500 0.010 0.000 2.148 8 R HA -0.129 4.212 4.340 0.001 0.000 0.227 8 R C 1.877 178.180 176.300 0.006 0.000 1.103 8 R CA 1.004 57.108 56.100 0.007 0.000 0.983 8 R CB -0.074 30.230 30.300 0.007 0.000 0.874 8 R HN 0.288 nan 8.270 nan 0.000 0.451 9 K N 0.109 120.512 120.400 0.006 0.000 2.487 9 K HA 0.111 4.431 4.320 0.001 0.000 0.192 9 K C -0.079 176.524 176.600 0.004 0.000 1.027 9 K CA -0.047 56.243 56.287 0.004 0.000 1.054 9 K CB 0.472 32.974 32.500 0.003 0.000 0.824 9 K HN -0.021 nan 8.250 nan 0.000 0.510 10 R N 1.124 121.627 120.500 0.005 0.000 3.531 10 R HA -0.152 4.188 4.340 0.001 0.000 0.280 10 R C -1.190 175.113 176.300 0.005 0.000 1.130 10 R CA 0.711 56.814 56.100 0.005 0.000 0.757 10 R CB -2.520 27.782 30.300 0.004 0.000 1.218 10 R HN 0.480 nan 8.270 nan 0.000 0.454 11 E N 1.425 121.629 120.200 0.007 0.000 2.277 11 E HA 0.336 4.686 4.350 0.001 0.000 0.274 11 E C -1.759 174.848 176.600 0.011 0.000 1.022 11 E CA -1.711 54.693 56.400 0.007 0.000 0.853 11 E CB 0.891 30.594 29.700 0.005 0.000 1.086 11 E HN 0.040 nan 8.360 nan 0.000 0.397 12 P HA 0.169 nan 4.420 nan 0.000 0.276 12 P C -0.348 176.967 177.300 0.025 0.000 1.244 12 P CA -0.275 62.834 63.100 0.015 0.000 0.801 12 P CB 0.794 32.501 31.700 0.011 0.000 1.006 13 I N 1.150 121.737 120.570 0.028 0.000 2.556 13 I HA 0.010 4.180 4.170 0.001 0.000 0.284 13 I C 1.358 177.502 176.117 0.045 0.000 1.114 13 I CA 0.454 61.779 61.300 0.041 0.000 1.418 13 I CB 0.469 38.486 38.000 0.030 0.000 1.394 13 I HN 0.448 nan 8.210 nan 0.000 0.552 14 S N 5.795 121.540 115.700 0.075 0.000 2.758 14 S HA 0.488 4.958 4.470 0.001 0.000 0.292 14 S C 1.073 175.721 174.600 0.081 0.000 1.131 14 S CA -0.842 57.404 58.200 0.077 0.000 0.997 14 S CB 1.427 64.686 63.200 0.100 0.000 1.111 14 S HN 0.524 nan 8.310 nan 0.000 0.552 15 I N 0.016 120.627 120.570 0.069 0.000 2.208 15 I HA -0.173 3.997 4.170 0.001 0.000 0.245 15 I C 2.361 178.521 176.117 0.073 0.000 1.097 15 I CA 1.811 63.140 61.300 0.049 0.000 1.363 15 I CB -0.576 37.442 38.000 0.030 0.000 1.051 15 I HN 0.810 nan 8.210 nan 0.000 0.413 16 Y N 2.251 122.542 120.300 -0.015 0.000 2.069 16 Y HA -0.397 4.154 4.550 0.001 0.000 0.278 16 Y C 2.251 178.151 175.900 0.000 0.000 1.175 16 Y CA 2.156 60.252 58.100 -0.005 0.000 1.134 16 Y CB -0.387 38.078 38.460 0.008 0.000 0.965 16 Y HN 0.233 nan 8.280 nan 0.000 0.498 17 D N 0.153 120.619 120.400 0.110 0.000 2.117 17 D HA -0.166 4.474 4.640 0.001 0.000 0.197 17 D C 1.998 178.264 176.300 -0.057 0.000 0.987 17 D CA 1.550 55.550 54.000 0.000 0.000 0.829 17 D CB -0.251 40.605 40.800 0.093 0.000 0.961 17 D HN 0.481 nan 8.370 nan 0.000 0.460 18 K N 0.606 120.990 120.400 -0.026 0.000 2.147 18 K HA -0.090 4.230 4.320 0.001 0.000 0.205 18 K C 2.275 178.836 176.600 -0.064 0.000 1.049 18 K CA 0.816 57.082 56.287 -0.034 0.000 0.936 18 K CB -0.104 32.385 32.500 -0.019 0.000 0.722 18 K HN 0.359 nan 8.250 nan 0.000 0.446 19 I N -3.995 116.518 120.570 -0.096 0.000 3.728 19 I HA 0.232 4.402 4.170 0.001 0.000 0.307 19 I C 0.868 176.900 176.117 -0.142 0.000 1.276 19 I CA 0.564 61.797 61.300 -0.112 0.000 1.285 19 I CB 0.522 38.453 38.000 -0.115 0.000 1.038 19 I HN 0.157 nan 8.210 nan 0.000 0.445 20 G N 0.752 109.442 108.800 -0.183 0.000 2.148 20 G HA2 0.131 4.092 3.960 0.001 0.000 0.157 20 G HA3 0.131 4.092 3.960 0.001 0.000 0.157 20 G C 0.661 175.393 174.900 -0.281 0.000 1.012 20 G CA -0.298 44.695 45.100 -0.178 0.000 0.677 20 G HN 1.279 nan 8.290 nan 0.000 0.506 21 G N -0.517 107.945 108.800 -0.562 0.000 2.598 21 G HA2 -0.169 3.792 3.960 0.001 0.000 0.244 21 G HA3 -0.169 3.792 3.960 0.001 0.000 0.244 21 G C 0.481 175.014 174.900 -0.611 0.000 1.302 21 G CA 1.026 45.471 45.100 -1.092 0.000 0.903 21 G HN 1.560 nan 8.290 nan 0.000 0.575 22 H N 0.505 119.409 119.070 -0.276 0.000 2.352 22 H HA -0.032 4.524 4.556 0.001 0.000 0.299 22 H C 2.635 177.972 175.328 0.014 0.000 1.097 22 H CA 2.724 58.816 56.048 0.074 0.000 1.311 22 H CB -0.041 29.837 29.762 0.194 0.000 1.377 22 H HN 0.659 nan 8.280 nan 0.000 0.504 23 E N -0.455 119.797 120.200 0.087 0.000 2.085 23 E HA -0.199 4.152 4.350 0.001 0.000 0.194 23 E C 2.363 178.944 176.600 -0.033 0.000 0.994 23 E CA 0.876 57.298 56.400 0.037 0.000 0.801 23 E CB -0.147 29.571 29.700 0.031 0.000 0.743 23 E HN 0.600 nan 8.360 nan 0.000 0.453 24 A N 1.017 123.786 122.820 -0.085 0.000 1.898 24 A HA -0.152 4.169 4.320 0.001 0.000 0.216 24 A C 2.169 179.690 177.584 -0.104 0.000 1.181 24 A CA 0.992 52.970 52.037 -0.099 0.000 0.620 24 A CB -0.521 18.398 19.000 -0.134 0.000 0.819 24 A HN 0.140 nan 8.150 nan 0.000 0.442 25 I N -0.460 120.034 120.570 -0.127 0.000 2.226 25 I HA -0.256 3.915 4.170 0.001 0.000 0.245 25 I C 2.406 178.482 176.117 -0.068 0.000 1.100 25 I CA 1.567 62.805 61.300 -0.103 0.000 1.374 25 I CB -0.472 37.490 38.000 -0.063 0.000 1.057 25 I HN 0.423 nan 8.210 nan 0.000 0.413 26 E N 0.240 120.390 120.200 -0.083 0.000 2.204 26 E HA -0.163 4.187 4.350 0.001 0.000 0.195 26 E C 2.260 178.871 176.600 0.019 0.000 0.990 26 E CA 1.077 57.467 56.400 -0.017 0.000 0.821 26 E CB 0.081 29.779 29.700 -0.002 0.000 0.750 26 E HN 0.329 nan 8.360 nan 0.000 0.477 27 V N 0.248 120.159 119.914 -0.005 0.000 2.407 27 V HA -0.174 3.946 4.120 0.001 0.000 0.245 27 V C 2.221 178.313 176.094 -0.004 0.000 1.041 27 V CA 0.991 63.291 62.300 -0.000 0.000 1.040 27 V CB -0.128 31.685 31.823 -0.015 0.000 0.671 27 V HN 0.122 nan 8.190 nan 0.000 0.455 28 V N -0.183 119.707 119.914 -0.040 0.000 2.295 28 V HA -0.211 3.910 4.120 0.001 0.000 0.246 28 V C 2.455 178.534 176.094 -0.026 0.000 1.049 28 V CA 1.869 64.125 62.300 -0.073 0.000 1.024 28 V CB -0.365 31.360 31.823 -0.164 0.000 0.648 28 V HN 0.391 nan 8.190 nan 0.000 0.447 29 V N -0.271 119.654 119.914 0.017 0.000 2.343 29 V HA -0.203 3.917 4.120 0.001 0.000 0.247 29 V C 2.630 178.888 176.094 0.274 0.000 1.051 29 V CA 1.790 64.195 62.300 0.174 0.000 1.036 29 V CB -0.595 31.391 31.823 0.272 0.000 0.654 29 V HN 0.547 nan 8.190 nan 0.000 0.451 30 E N -0.038 120.269 120.200 0.177 0.000 2.077 30 E HA -0.256 4.095 4.350 0.001 0.000 0.193 30 E C 1.992 178.658 176.600 0.111 0.000 0.989 30 E CA 1.767 58.258 56.400 0.152 0.000 0.800 30 E CB -0.408 29.343 29.700 0.085 0.000 0.746 30 E HN 0.680 nan 8.360 nan 0.000 0.452 31 D N -0.253 120.191 120.400 0.072 0.000 2.149 31 D HA -0.120 4.521 4.640 0.001 0.000 0.201 31 D C 1.871 178.190 176.300 0.031 0.000 0.972 31 D CA 0.491 54.512 54.000 0.035 0.000 0.835 31 D CB -0.283 40.527 40.800 0.017 0.000 0.966 31 D HN 0.127 nan 8.370 nan 0.000 0.476 32 F N -0.190 119.672 119.950 -0.146 0.000 2.063 32 F HA -0.344 4.183 4.527 0.001 0.000 0.298 32 F C 1.748 177.355 175.800 -0.323 0.000 1.109 32 F CA 1.651 59.490 58.000 -0.268 0.000 1.212 32 F CB -0.323 38.442 39.000 -0.393 0.000 0.973 32 F HN 0.050 nan 8.300 nan 0.000 0.480 33 Y N -0.560 119.579 120.300 -0.267 0.000 2.373 33 Y HA -0.139 4.411 4.550 0.000 0.000 0.293 33 Y C 2.268 177.959 175.900 -0.348 0.000 1.129 33 Y CA 0.817 58.638 58.100 -0.464 0.000 1.226 33 Y CB -0.460 37.811 38.460 -0.314 0.000 1.000 33 Y HN -0.074 nan 8.280 nan 0.000 0.549 34 V N 0.334 120.196 119.914 -0.087 0.000 2.252 34 V HA -0.372 3.748 4.120 0.001 0.000 0.249 34 V C 2.209 178.188 176.094 -0.192 0.000 1.056 34 V CA 2.143 64.381 62.300 -0.103 0.000 1.022 34 V CB -0.532 31.256 31.823 -0.058 0.000 0.641 34 V HN 0.360 nan 8.190 nan 0.000 0.445 35 R N -0.656 119.686 120.500 -0.264 0.000 2.081 35 R HA -0.102 4.239 4.340 0.001 0.000 0.235 35 R C 2.220 178.085 176.300 -0.726 0.000 1.131 35 R CA 1.337 57.184 56.100 -0.421 0.000 0.960 35 R CB -0.568 29.535 30.300 -0.327 0.000 0.856 35 R HN 0.397 nan 8.270 nan 0.000 0.436 36 V N 1.337 120.835 119.914 -0.693 0.000 2.307 36 V HA -0.197 3.923 4.120 0.001 0.000 0.245 36 V C 2.188 178.085 176.094 -0.330 0.000 1.045 36 V CA 1.617 63.555 62.300 -0.603 0.000 1.024 36 V CB -0.342 31.045 31.823 -0.726 0.000 0.651 36 V HN 0.295 nan 8.190 nan 0.000 0.449 37 L N 0.046 121.100 121.223 -0.281 0.000 2.275 37 L HA -0.058 4.282 4.340 0.001 0.000 0.215 37 L C 2.460 179.277 176.870 -0.089 0.000 1.119 37 L CA 1.173 55.925 54.840 -0.146 0.000 0.790 37 L CB -0.641 41.335 42.059 -0.137 0.000 0.919 37 L HN 0.366 nan 8.230 nan 0.000 0.443 38 A N -1.482 121.260 122.820 -0.129 0.000 2.169 38 A HA -0.093 4.228 4.320 0.001 0.000 0.212 38 A C 0.866 178.424 177.584 -0.043 0.000 1.153 38 A CA 0.257 52.248 52.037 -0.077 0.000 0.756 38 A CB -0.233 18.717 19.000 -0.084 0.000 0.813 38 A HN 0.223 nan 8.150 nan 0.000 0.471 39 D N 0.464 120.828 120.400 -0.060 0.000 2.339 39 D HA 0.123 4.764 4.640 0.001 0.000 0.241 39 D C -0.181 176.175 176.300 0.093 0.000 1.183 39 D CA -0.244 53.780 54.000 0.040 0.000 0.859 39 D CB 0.596 41.446 40.800 0.083 0.000 1.067 39 D HN 0.080 nan 8.370 nan 0.000 0.484 40 D N 2.372 122.829 120.400 0.095 0.000 2.228 40 D HA -0.169 4.472 4.640 0.001 0.000 0.203 40 D C 1.478 177.865 176.300 0.144 0.000 0.988 40 D CA 0.983 55.043 54.000 0.099 0.000 0.864 40 D CB 0.344 41.193 40.800 0.082 0.000 0.928 40 D HN 0.572 nan 8.370 nan 0.000 0.469 41 Q N -0.648 119.273 119.800 0.201 0.000 2.435 41 Q HA 0.066 4.406 4.340 0.001 0.000 0.207 41 Q C 1.982 178.192 176.000 0.350 0.000 0.956 41 Q CA 0.412 56.393 55.803 0.297 0.000 0.917 41 Q CB 0.650 29.613 28.738 0.374 0.000 0.997 41 Q HN 0.402 nan 8.270 nan 0.000 0.497 42 L N -0.796 120.604 121.223 0.295 0.000 2.624 42 L HA 0.031 4.372 4.340 0.001 0.000 0.222 42 L C 2.312 179.444 176.870 0.437 0.000 1.046 42 L CA 0.591 55.658 54.840 0.379 0.000 0.872 42 L CB -0.180 42.062 42.059 0.306 0.000 1.190 42 L HN 0.065 nan 8.230 nan 0.000 0.487 43 S N 1.275 117.143 115.700 0.281 0.000 2.387 43 S HA -0.234 4.236 4.470 0.001 0.000 0.230 43 S C 2.110 176.851 174.600 0.236 0.000 1.035 43 S CA 1.149 59.509 58.200 0.267 0.000 1.014 43 S CB -0.561 62.712 63.200 0.122 0.000 0.836 43 S HN 0.332 nan 8.310 nan 0.000 0.466 44 A N 0.903 123.771 122.820 0.080 0.000 2.024 44 A HA 0.070 4.390 4.320 0.001 0.000 0.220 44 A C 1.861 179.349 177.584 -0.160 0.000 1.164 44 A CA 1.305 53.297 52.037 -0.075 0.000 0.643 44 A CB -1.134 17.749 19.000 -0.196 0.000 0.806 44 A HN 0.567 nan 8.150 nan 0.000 0.451 45 F N -1.579 118.295 119.950 -0.128 0.000 2.269 45 F HA -0.088 4.439 4.527 0.001 0.000 0.301 45 F C 1.278 176.773 175.800 -0.508 0.000 1.082 45 F CA 1.080 58.854 58.000 -0.376 0.000 1.360 45 F CB -0.226 38.418 39.000 -0.593 0.000 1.041 45 F HN 0.251 nan 8.300 nan 0.000 0.512 46 F N -1.083 118.941 119.950 0.124 0.000 2.641 46 F HA 0.194 4.721 4.527 0.001 0.000 0.302 46 F C 1.004 176.807 175.800 0.004 0.000 1.098 46 F CA -0.275 57.756 58.000 0.052 0.000 1.318 46 F CB -0.521 38.498 39.000 0.032 0.000 1.035 46 F HN -0.392 nan 8.300 nan 0.000 0.551 47 S N 0.628 116.385 115.700 0.096 0.000 2.498 47 S HA 0.368 4.838 4.470 0.001 0.000 0.281 47 S C 1.210 175.825 174.600 0.025 0.000 1.265 47 S CA 0.638 58.865 58.200 0.045 0.000 1.071 47 S CB 0.330 63.530 63.200 -0.000 0.000 0.894 47 S HN 0.748 nan 8.310 nan 0.000 0.491 48 G N 3.385 112.200 108.800 0.026 0.000 2.179 48 G HA2 -0.254 3.706 3.960 0.001 0.000 0.260 48 G HA3 -0.254 3.706 3.960 0.001 0.000 0.260 48 G C 0.232 175.146 174.900 0.022 0.000 0.977 48 G CA 0.224 45.333 45.100 0.014 0.000 0.641 48 G HN 0.696 nan 8.290 nan 0.000 0.533 49 T N 1.363 115.948 114.554 0.051 0.000 2.884 49 T HA 0.342 4.692 4.350 0.001 0.000 0.298 49 T C 0.481 175.196 174.700 0.024 0.000 0.998 49 T CA -0.075 62.060 62.100 0.059 0.000 1.124 49 T CB 1.051 70.012 68.868 0.156 0.000 0.931 49 T HN 0.330 nan 8.240 nan 0.000 0.531 50 N N 3.933 122.637 118.700 0.006 0.000 2.421 50 N HA 0.010 4.751 4.740 0.001 0.000 0.260 50 N C 1.107 176.594 175.510 -0.039 0.000 1.173 50 N CA -0.291 52.752 53.050 -0.012 0.000 0.960 50 N CB 0.354 38.835 38.487 -0.009 0.000 1.273 50 N HN 0.452 nan 8.380 nan 0.000 0.497 51 M N 1.404 120.963 119.600 -0.068 0.000 2.175 51 M HA -0.103 4.378 4.480 0.001 0.000 0.264 51 M C 1.790 178.010 176.300 -0.134 0.000 1.063 51 M CA 0.885 56.093 55.300 -0.153 0.000 1.119 51 M CB -1.131 31.364 32.600 -0.175 0.000 1.377 51 M HN 0.377 nan 8.290 nan 0.000 0.415 52 S N 0.155 115.815 115.700 -0.067 0.000 2.359 52 S HA -0.166 4.304 4.470 0.001 0.000 0.224 52 S C 2.018 176.608 174.600 -0.017 0.000 1.035 52 S CA 1.402 59.582 58.200 -0.033 0.000 1.018 52 S CB -0.336 62.857 63.200 -0.012 0.000 0.876 52 S HN 0.438 nan 8.310 nan 0.000 0.448 53 R N 0.584 121.074 120.500 -0.016 0.000 2.066 53 R HA -0.073 4.268 4.340 0.001 0.000 0.232 53 R C 2.391 178.696 176.300 0.008 0.000 1.131 53 R CA 1.291 57.393 56.100 0.003 0.000 0.955 53 R CB -0.507 29.794 30.300 0.002 0.000 0.851 53 R HN 0.365 nan 8.270 nan 0.000 0.432 54 L N 1.729 122.934 121.223 -0.030 0.000 2.012 54 L HA -0.181 4.159 4.340 0.001 0.000 0.210 54 L C 1.832 178.702 176.870 0.000 0.000 1.073 54 L CA 1.957 56.778 54.840 -0.031 0.000 0.748 54 L CB -0.386 41.603 42.059 -0.118 0.000 0.891 54 L HN 0.061 nan 8.230 nan 0.000 0.431 55 K N -0.506 119.853 120.400 -0.067 0.000 2.097 55 K HA -0.088 4.232 4.320 0.001 0.000 0.206 55 K C 2.030 178.732 176.600 0.170 0.000 1.049 55 K CA 1.177 57.519 56.287 0.091 0.000 0.933 55 K CB -0.757 31.779 32.500 0.059 0.000 0.717 55 K HN 0.581 nan 8.250 nan 0.000 0.442 56 G N 1.964 110.833 108.800 0.116 0.000 2.446 56 G HA2 -0.254 3.706 3.960 0.001 0.000 0.217 56 G HA3 -0.254 3.706 3.960 0.001 0.000 0.217 56 G C 1.378 176.383 174.900 0.176 0.000 1.168 56 G CA 0.684 45.866 45.100 0.136 0.000 0.771 56 G HN 0.101 nan 8.290 nan 0.000 0.551 57 K N 0.982 121.485 120.400 0.171 0.000 2.097 57 K HA 0.066 4.386 4.320 0.001 0.000 0.206 57 K C 2.835 179.625 176.600 0.316 0.000 1.049 57 K CA 1.127 57.561 56.287 0.245 0.000 0.933 57 K CB -0.695 31.928 32.500 0.205 0.000 0.717 57 K HN 0.286 nan 8.250 nan 0.000 0.442 58 A N 1.160 124.142 122.820 0.269 0.000 1.898 58 A HA -0.101 4.220 4.320 0.001 0.000 0.216 58 A C 2.527 180.282 177.584 0.285 0.000 1.181 58 A CA 1.398 53.583 52.037 0.246 0.000 0.620 58 A CB -0.655 18.662 19.000 0.527 0.000 0.819 58 A HN 0.043 nan 8.150 nan 0.000 0.442 59 V N 0.209 120.310 119.914 0.312 0.000 2.287 59 V HA -0.311 3.809 4.120 0.001 0.000 0.248 59 V C 2.447 178.675 176.094 0.223 0.000 1.053 59 V CA 2.409 64.852 62.300 0.238 0.000 1.027 59 V CB -0.874 31.015 31.823 0.110 0.000 0.646 59 V HN 0.637 nan 8.190 nan 0.000 0.447 60 E N -0.837 119.524 120.200 0.267 0.000 2.085 60 E HA -0.262 4.088 4.350 0.001 0.000 0.194 60 E C 2.039 178.811 176.600 0.286 0.000 0.994 60 E CA 1.765 58.352 56.400 0.311 0.000 0.801 60 E CB -0.241 29.677 29.700 0.363 0.000 0.743 60 E HN 0.624 nan 8.360 nan 0.000 0.453 61 F N 0.414 120.401 119.950 0.062 0.000 2.075 61 F HA -0.183 4.344 4.527 0.000 0.000 0.297 61 F C 1.860 177.505 175.800 -0.259 0.000 1.113 61 F CA 1.520 59.290 58.000 -0.383 0.000 1.218 61 F CB -0.360 38.161 39.000 -0.797 0.000 0.984 61 F HN -0.064 nan 8.300 nan 0.000 0.472 62 F N 0.160 120.119 119.950 0.013 0.000 2.146 62 F HA -0.129 4.399 4.527 0.001 0.000 0.298 62 F C 2.592 178.345 175.800 -0.077 0.000 1.096 62 F CA 0.785 58.740 58.000 -0.076 0.000 1.275 62 F CB -1.063 37.931 39.000 -0.011 0.000 1.008 62 F HN 0.086 nan 8.300 nan 0.000 0.480 63 A N 0.421 123.361 122.820 0.200 0.000 1.873 63 A HA -0.220 4.100 4.320 0.001 0.000 0.218 63 A C 2.377 179.952 177.584 -0.014 0.000 1.193 63 A CA 2.154 54.315 52.037 0.206 0.000 0.629 63 A CB -1.344 17.803 19.000 0.246 0.000 0.826 63 A HN 0.339 nan 8.150 nan 0.000 0.447 64 A N -0.551 122.212 122.820 -0.095 0.000 1.930 64 A HA 0.242 4.562 4.320 0.001 0.000 0.217 64 A C 2.469 179.922 177.584 -0.218 0.000 1.175 64 A CA 1.910 53.852 52.037 -0.159 0.000 0.627 64 A CB -0.942 17.997 19.000 -0.102 0.000 0.815 64 A HN 1.123 nan 8.150 nan 0.000 0.443 65 A N -0.505 122.095 122.820 -0.367 0.000 2.015 65 A HA 0.095 4.415 4.320 0.001 0.000 0.219 65 A C 1.761 179.263 177.584 -0.137 0.000 1.163 65 A CA 1.146 52.973 52.037 -0.350 0.000 0.646 65 A CB -0.427 18.222 19.000 -0.585 0.000 0.806 65 A HN 0.451 nan 8.150 nan 0.000 0.448 66 L N -1.141 120.047 121.223 -0.059 0.000 2.653 66 L HA 0.272 4.612 4.340 0.001 0.000 0.232 66 L C 1.384 178.277 176.870 0.038 0.000 1.169 66 L CA 0.439 55.293 54.840 0.022 0.000 0.951 66 L CB -0.139 41.972 42.059 0.086 0.000 1.181 66 L HN 0.549 nan 8.230 nan 0.000 0.460 67 G N -0.130 108.649 108.800 -0.034 0.000 2.131 67 G HA2 -0.207 3.753 3.960 0.001 0.000 0.223 67 G HA3 -0.207 3.753 3.960 0.001 0.000 0.223 67 G C 0.547 175.372 174.900 -0.126 0.000 0.990 67 G CA -0.229 44.842 45.100 -0.049 0.000 0.671 67 G HN 0.505 nan 8.290 nan 0.000 0.521 68 G N 0.140 108.767 108.800 -0.289 0.000 2.667 68 G HA2 0.550 4.510 3.960 0.001 0.000 0.250 68 G HA3 0.550 4.510 3.960 0.001 0.000 0.250 68 G C -0.126 174.511 174.900 -0.438 0.000 1.212 68 G CA -0.065 44.568 45.100 -0.778 0.000 0.874 68 G HN 0.181 nan 8.290 nan 0.000 0.561 69 P HA 0.071 nan 4.420 nan 0.000 0.227 69 P C 0.151 177.372 177.300 -0.131 0.000 1.161 69 P CA 0.709 63.692 63.100 -0.195 0.000 0.788 69 P CB 0.530 32.147 31.700 -0.139 0.000 0.822 70 E N 1.216 121.335 120.200 -0.135 0.000 2.216 70 E HA 0.368 4.719 4.350 0.001 0.000 0.279 70 E C -2.217 174.369 176.600 -0.022 0.000 0.997 70 E CA -2.445 53.923 56.400 -0.054 0.000 0.817 70 E CB 0.332 30.021 29.700 -0.018 0.000 1.096 70 E HN 0.168 nan 8.360 nan 0.000 0.393 71 P HA 0.029 nan 4.420 nan 0.000 0.272 71 P C -0.564 176.793 177.300 0.094 0.000 1.223 71 P CA -0.292 62.827 63.100 0.032 0.000 0.784 71 P CB 0.197 31.907 31.700 0.017 0.000 0.923 72 Y N 1.518 121.814 120.300 -0.007 0.000 2.465 72 Y HA 0.190 4.740 4.550 0.000 0.000 0.331 72 Y C 1.363 177.295 175.900 0.053 0.000 1.102 72 Y CA 0.513 58.637 58.100 0.039 0.000 1.358 72 Y CB 0.393 38.892 38.460 0.065 0.000 1.213 72 Y HN 0.446 nan 8.280 nan 0.000 0.525 73 T N 1.732 116.003 114.554 -0.471 0.000 3.044 73 T HA 0.398 4.748 4.350 0.001 0.000 0.260 73 T C 0.807 175.140 174.700 -0.611 0.000 1.019 73 T CA 0.165 62.018 62.100 -0.412 0.000 0.921 73 T CB -0.412 68.352 68.868 -0.173 0.000 1.053 73 T HN 0.715 nan 8.240 nan 0.000 0.533 74 G N 1.255 109.265 108.800 -1.317 0.000 2.509 74 G HA2 0.628 4.588 3.960 0.001 0.000 0.269 74 G HA3 0.628 4.588 3.960 0.001 0.000 0.269 74 G C -0.017 174.650 174.900 -0.389 0.000 1.416 74 G CA -0.526 44.148 45.100 -0.710 0.000 1.052 74 G HN 0.639 nan 8.290 nan 0.000 0.542 75 A N 0.382 123.191 122.820 -0.017 0.000 2.340 75 A HA 0.672 4.992 4.320 0.001 0.000 0.268 75 A C -1.872 175.876 177.584 0.273 0.000 1.100 75 A CA -1.069 51.019 52.037 0.085 0.000 0.803 75 A CB 0.301 19.323 19.000 0.037 0.000 1.043 75 A HN 0.488 nan 8.150 nan 0.000 0.488 76 P HA 0.059 nan 4.420 nan 0.000 0.272 76 P C 0.769 178.148 177.300 0.131 0.000 1.230 76 P CA -0.268 62.965 63.100 0.221 0.000 0.788 76 P CB 0.427 32.217 31.700 0.150 0.000 0.949 77 M N 1.224 120.878 119.600 0.089 0.000 2.117 77 M HA -0.127 4.353 4.480 0.001 0.000 0.262 77 M C 2.028 178.443 176.300 0.192 0.000 1.065 77 M CA 1.943 57.301 55.300 0.098 0.000 1.114 77 M CB -1.423 31.159 32.600 -0.030 0.000 1.361 77 M HN 0.461 nan 8.290 nan 0.000 0.408 78 K N 0.260 120.724 120.400 0.108 0.000 2.002 78 K HA -0.206 4.115 4.320 0.001 0.000 0.209 78 K C 2.150 178.802 176.600 0.087 0.000 1.048 78 K CA 1.553 57.893 56.287 0.088 0.000 0.930 78 K CB -0.158 32.374 32.500 0.054 0.000 0.714 78 K HN 0.332 nan 8.250 nan 0.000 0.438 79 Q N 0.210 120.049 119.800 0.065 0.000 2.050 79 Q HA -0.151 4.189 4.340 0.001 0.000 0.202 79 Q C 2.037 178.041 176.000 0.007 0.000 0.980 79 Q CA 1.717 57.542 55.803 0.037 0.000 0.840 79 Q CB -0.067 28.690 28.738 0.032 0.000 0.898 79 Q HN 0.297 nan 8.270 nan 0.000 0.424 80 V N 0.239 120.137 119.914 -0.027 0.000 2.515 80 V HA -0.208 3.913 4.120 0.001 0.000 0.250 80 V C 1.073 177.003 176.094 -0.273 0.000 1.058 80 V CA 2.100 64.302 62.300 -0.163 0.000 1.064 80 V CB -0.331 31.354 31.823 -0.230 0.000 0.675 80 V HN 0.485 nan 8.190 nan 0.000 0.461 81 H N -0.943 118.120 119.070 -0.012 0.000 2.553 81 H HA 0.263 4.819 4.556 0.001 0.000 0.265 81 H C 1.170 176.494 175.328 -0.006 0.000 0.964 81 H CA -0.179 55.856 56.048 -0.021 0.000 1.156 81 H CB 0.018 29.766 29.762 -0.025 0.000 1.411 81 H HN 0.488 nan 8.280 nan 0.000 0.558 82 Q N 0.146 119.993 119.800 0.080 0.000 2.361 82 Q HA 0.187 4.528 4.340 0.001 0.000 0.276 82 Q C 0.885 176.912 176.000 0.045 0.000 1.022 82 Q CA 0.744 56.582 55.803 0.058 0.000 0.898 82 Q CB 0.689 29.451 28.738 0.040 0.000 1.246 82 Q HN 0.650 nan 8.270 nan 0.000 0.410 83 G N 2.119 110.949 108.800 0.050 0.000 2.148 83 G HA2 -0.326 3.634 3.960 0.001 0.000 0.254 83 G HA3 -0.326 3.634 3.960 0.001 0.000 0.254 83 G C 0.519 175.459 174.900 0.068 0.000 0.981 83 G CA 0.473 45.601 45.100 0.048 0.000 0.670 83 G HN 0.690 nan 8.290 nan 0.000 0.528 84 R N -0.229 120.330 120.500 0.097 0.000 2.437 84 R HA 0.410 4.751 4.340 0.001 0.000 0.257 84 R C 1.856 178.302 176.300 0.243 0.000 0.927 84 R CA 0.373 56.572 56.100 0.165 0.000 1.078 84 R CB 0.484 30.877 30.300 0.156 0.000 1.161 84 R HN 1.197 nan 8.270 nan 0.000 0.529 85 G N 2.394 111.295 108.800 0.168 0.000 2.225 85 G HA2 -0.287 3.674 3.960 0.001 0.000 0.267 85 G HA3 -0.287 3.674 3.960 0.001 0.000 0.267 85 G C 0.177 175.224 174.900 0.245 0.000 1.024 85 G CA 0.048 45.260 45.100 0.187 0.000 0.784 85 G HN 0.267 nan 8.290 nan 0.000 0.507 86 I N 1.766 122.433 120.570 0.163 0.000 2.598 86 I HA 0.260 4.431 4.170 0.001 0.000 0.284 86 I C 1.500 177.747 176.117 0.215 0.000 1.140 86 I CA 0.726 62.114 61.300 0.148 0.000 1.420 86 I CB 0.642 38.601 38.000 -0.069 0.000 1.387 86 I HN 0.362 nan 8.210 nan 0.000 0.553 87 T N 3.287 118.029 114.554 0.314 0.000 2.912 87 T HA 0.276 4.626 4.350 0.001 0.000 0.280 87 T C 1.123 175.874 174.700 0.085 0.000 0.989 87 T CA -0.943 61.209 62.100 0.087 0.000 0.995 87 T CB 1.374 70.208 68.868 -0.057 0.000 1.077 87 T HN 0.396 nan 8.240 nan 0.000 0.531 88 M N 0.269 119.898 119.600 0.049 0.000 2.279 88 M HA -0.060 4.420 4.480 0.001 0.000 0.264 88 M C 2.010 178.381 176.300 0.117 0.000 1.062 88 M CA 1.690 57.031 55.300 0.067 0.000 1.099 88 M CB -1.774 30.836 32.600 0.017 0.000 1.394 88 M HN 1.001 nan 8.290 nan 0.000 0.426 89 H N -0.047 119.005 119.070 -0.031 0.000 2.321 89 H HA -0.154 4.402 4.556 0.001 0.000 0.300 89 H C 1.973 177.312 175.328 0.018 0.000 1.087 89 H CA 2.205 58.225 56.048 -0.046 0.000 1.319 89 H CB -0.057 29.622 29.762 -0.139 0.000 1.379 89 H HN 0.357 nan 8.280 nan 0.000 0.501 90 H N -0.850 118.252 119.070 0.053 0.000 2.319 90 H HA -0.168 4.388 4.556 0.001 0.000 0.299 90 H C 2.231 177.539 175.328 -0.034 0.000 1.092 90 H CA 1.563 57.595 56.048 -0.027 0.000 1.302 90 H CB -1.049 28.693 29.762 -0.033 0.000 1.373 90 H HN 0.440 nan 8.280 nan 0.000 0.497 91 F N 1.732 121.700 119.950 0.029 0.000 2.134 91 F HA -0.218 4.309 4.527 0.001 0.000 0.299 91 F C 2.535 178.320 175.800 -0.025 0.000 1.097 91 F CA 1.341 59.336 58.000 -0.009 0.000 1.264 91 F CB -0.103 38.880 39.000 -0.029 0.000 1.001 91 F HN -0.028 nan 8.300 nan 0.000 0.479 92 S N 0.985 116.761 115.700 0.125 0.000 2.368 92 S HA -0.174 4.296 4.470 0.001 0.000 0.225 92 S C 2.126 176.640 174.600 -0.143 0.000 1.030 92 S CA 1.476 59.680 58.200 0.008 0.000 0.999 92 S CB -0.596 62.609 63.200 0.009 0.000 0.844 92 S HN 0.369 nan 8.310 nan 0.000 0.459 93 L N 0.998 122.101 121.223 -0.199 0.000 2.017 93 L HA -0.104 4.237 4.340 0.001 0.000 0.208 93 L C 2.399 179.165 176.870 -0.175 0.000 1.073 93 L CA 1.090 55.790 54.840 -0.233 0.000 0.745 93 L CB -0.827 41.137 42.059 -0.160 0.000 0.894 93 L HN 0.222 nan 8.230 nan 0.000 0.432 94 V N 0.149 120.025 119.914 -0.064 0.000 2.343 94 V HA -0.292 3.828 4.120 0.001 0.000 0.247 94 V C 2.774 178.867 176.094 -0.003 0.000 1.051 94 V CA 1.811 64.136 62.300 0.041 0.000 1.036 94 V CB -0.818 30.996 31.823 -0.015 0.000 0.654 94 V HN 0.486 nan 8.190 nan 0.000 0.451 95 A N 0.430 123.104 122.820 -0.245 0.000 1.908 95 A HA -0.127 4.194 4.320 0.001 0.000 0.218 95 A C 2.429 179.933 177.584 -0.134 0.000 1.181 95 A CA 2.055 53.956 52.037 -0.227 0.000 0.627 95 A CB -1.291 17.558 19.000 -0.253 0.000 0.818 95 A HN 0.534 nan 8.150 nan 0.000 0.445 96 G N -1.166 107.536 108.800 -0.164 0.000 2.446 96 G HA2 -0.286 3.674 3.960 0.001 0.000 0.217 96 G HA3 -0.286 3.674 3.960 0.001 0.000 0.217 96 G C 1.494 176.305 174.900 -0.148 0.000 1.168 96 G CA 1.164 46.152 45.100 -0.187 0.000 0.771 96 G HN 0.657 nan 8.290 nan 0.000 0.551 97 H N -0.248 118.822 119.070 0.001 0.000 2.387 97 H HA -0.037 4.520 4.556 0.001 0.000 0.299 97 H C 2.523 177.921 175.328 0.116 0.000 1.090 97 H CA 1.333 57.407 56.048 0.044 0.000 1.332 97 H CB -0.509 29.254 29.762 0.001 0.000 1.386 97 H HN 0.314 nan 8.280 nan 0.000 0.516 98 L N 0.954 122.294 121.223 0.195 0.000 2.046 98 L HA -0.056 4.285 4.340 0.001 0.000 0.208 98 L C 2.507 179.278 176.870 -0.165 0.000 1.077 98 L CA 1.822 56.563 54.840 -0.164 0.000 0.747 98 L CB -0.795 40.953 42.059 -0.519 0.000 0.896 98 L HN 0.164 nan 8.230 nan 0.000 0.432 99 A N -0.914 121.838 122.820 -0.114 0.000 1.930 99 A HA -0.187 4.133 4.320 0.001 0.000 0.217 99 A C 1.959 179.504 177.584 -0.066 0.000 1.175 99 A CA 1.774 53.751 52.037 -0.101 0.000 0.627 99 A CB -0.727 18.223 19.000 -0.084 0.000 0.815 99 A HN 0.545 nan 8.150 nan 0.000 0.443 100 D N 0.087 120.470 120.400 -0.028 0.000 2.149 100 D HA 0.010 4.651 4.640 0.001 0.000 0.201 100 D C 2.202 178.497 176.300 -0.007 0.000 0.972 100 D CA 1.336 55.333 54.000 -0.005 0.000 0.835 100 D CB -0.375 40.447 40.800 0.037 0.000 0.966 100 D HN 0.424 nan 8.370 nan 0.000 0.476 101 A N 0.728 123.545 122.820 -0.004 0.000 1.898 101 A HA -0.097 4.223 4.320 0.001 0.000 0.216 101 A C 2.358 179.901 177.584 -0.068 0.000 1.181 101 A CA 0.822 52.845 52.037 -0.023 0.000 0.620 101 A CB -0.735 18.262 19.000 -0.006 0.000 0.819 101 A HN 0.176 nan 8.150 nan 0.000 0.442 102 L N -0.742 120.418 121.223 -0.105 0.000 2.093 102 L HA -0.151 4.190 4.340 0.001 0.000 0.208 102 L C 2.788 179.613 176.870 -0.075 0.000 1.085 102 L CA 1.702 56.474 54.840 -0.113 0.000 0.755 102 L CB -0.821 41.152 42.059 -0.143 0.000 0.904 102 L HN 0.331 nan 8.230 nan 0.000 0.435 103 T N -0.112 114.406 114.554 -0.060 0.000 2.684 103 T HA -0.210 4.140 4.350 0.001 0.000 0.267 103 T C 2.005 176.684 174.700 -0.035 0.000 1.036 103 T CA 1.447 63.521 62.100 -0.043 0.000 1.148 103 T CB -0.292 68.556 68.868 -0.033 0.000 0.863 103 T HN 0.453 nan 8.240 nan 0.000 0.436 104 A N 1.295 124.097 122.820 -0.030 0.000 1.972 104 A HA 0.210 4.530 4.320 0.001 0.000 0.219 104 A C 2.489 180.056 177.584 -0.028 0.000 1.169 104 A CA 1.625 53.648 52.037 -0.023 0.000 0.635 104 A CB -0.856 18.134 19.000 -0.015 0.000 0.810 104 A HN 0.510 nan 8.150 nan 0.000 0.446 105 A N -1.740 121.056 122.820 -0.040 0.000 2.209 105 A HA 0.382 4.702 4.320 0.001 0.000 0.212 105 A C 1.782 179.340 177.584 -0.043 0.000 1.158 105 A CA 1.283 53.293 52.037 -0.044 0.000 0.742 105 A CB -0.952 18.012 19.000 -0.060 0.000 0.790 105 A HN 1.919 nan 8.150 nan 0.000 0.472 106 G N -1.502 107.274 108.800 -0.040 0.000 2.132 106 G HA2 -0.172 3.788 3.960 0.001 0.000 0.228 106 G HA3 -0.172 3.788 3.960 0.001 0.000 0.228 106 G C 0.076 174.951 174.900 -0.042 0.000 1.000 106 G CA 0.043 45.121 45.100 -0.036 0.000 0.693 106 G HN 0.752 nan 8.290 nan 0.000 0.515 107 V N 1.609 121.492 119.914 -0.051 0.000 2.555 107 V HA 0.342 4.462 4.120 0.001 0.000 0.286 107 V C -1.090 174.977 176.094 -0.046 0.000 1.044 107 V CA -1.125 61.142 62.300 -0.055 0.000 1.026 107 V CB 1.105 32.885 31.823 -0.072 0.000 0.981 107 V HN 0.184 nan 8.190 nan 0.000 0.480 108 P HA 0.095 nan 4.420 nan 0.000 0.266 108 P C 0.926 178.206 177.300 -0.033 0.000 1.195 108 P CA 0.213 63.294 63.100 -0.032 0.000 0.768 108 P CB 0.514 32.198 31.700 -0.028 0.000 0.838 109 S N 1.441 117.124 115.700 -0.028 0.000 2.372 109 S HA -0.266 4.205 4.470 0.001 0.000 0.227 109 S C 1.669 176.253 174.600 -0.027 0.000 1.044 109 S CA 1.599 59.782 58.200 -0.028 0.000 1.050 109 S CB -0.602 62.585 63.200 -0.022 0.000 0.901 109 S HN 0.643 nan 8.310 nan 0.000 0.447 110 E N 0.037 120.223 120.200 -0.023 0.000 2.110 110 E HA -0.133 4.218 4.350 0.001 0.000 0.193 110 E C 1.867 178.454 176.600 -0.023 0.000 0.988 110 E CA 1.409 57.797 56.400 -0.020 0.000 0.804 110 E CB -0.050 29.641 29.700 -0.016 0.000 0.745 110 E HN 0.489 nan 8.360 nan 0.000 0.458 111 T N 0.825 115.362 114.554 -0.028 0.000 2.896 111 T HA -0.031 4.319 4.350 0.001 0.000 0.263 111 T C 1.880 176.555 174.700 -0.042 0.000 1.050 111 T CA 0.679 62.760 62.100 -0.032 0.000 1.140 111 T CB -0.059 68.787 68.868 -0.036 0.000 0.877 111 T HN 0.161 nan 8.240 nan 0.000 0.457 112 I N 1.458 121.999 120.570 -0.048 0.000 2.226 112 I HA -0.180 3.991 4.170 0.001 0.000 0.245 112 I C 2.684 178.773 176.117 -0.047 0.000 1.100 112 I CA 1.113 62.378 61.300 -0.060 0.000 1.374 112 I CB -0.899 37.064 38.000 -0.062 0.000 1.057 112 I HN 0.213 nan 8.210 nan 0.000 0.413 113 T N -0.043 114.492 114.554 -0.033 0.000 2.720 113 T HA -0.239 4.111 4.350 0.001 0.000 0.268 113 T C 1.830 176.520 174.700 -0.017 0.000 1.037 113 T CA 1.571 63.657 62.100 -0.022 0.000 1.144 113 T CB -0.260 68.598 68.868 -0.016 0.000 0.864 113 T HN 0.426 nan 8.240 nan 0.000 0.444 114 E N 0.408 120.598 120.200 -0.018 0.000 2.077 114 E HA -0.101 4.250 4.350 0.001 0.000 0.193 114 E C 2.141 178.734 176.600 -0.012 0.000 0.989 114 E CA 0.894 57.287 56.400 -0.012 0.000 0.800 114 E CB -0.191 29.502 29.700 -0.012 0.000 0.746 114 E HN 0.496 nan 8.360 nan 0.000 0.452 115 I N 0.887 121.441 120.570 -0.026 0.000 2.226 115 I HA -0.303 3.868 4.170 0.001 0.000 0.245 115 I C 2.393 178.501 176.117 -0.015 0.000 1.100 115 I CA 0.869 62.151 61.300 -0.031 0.000 1.374 115 I CB -0.200 37.755 38.000 -0.074 0.000 1.057 115 I HN 0.187 nan 8.210 nan 0.000 0.413 116 L N 0.428 121.639 121.223 -0.020 0.000 2.079 116 L HA -0.165 4.176 4.340 0.001 0.000 0.210 116 L C 2.668 179.558 176.870 0.032 0.000 1.081 116 L CA 1.492 56.333 54.840 0.002 0.000 0.752 116 L CB -1.135 40.919 42.059 -0.008 0.000 0.896 116 L HN 0.352 nan 8.230 nan 0.000 0.433 117 G N -0.500 108.313 108.800 0.021 0.000 2.450 117 G HA2 -0.199 3.761 3.960 0.001 0.000 0.220 117 G HA3 -0.199 3.761 3.960 0.001 0.000 0.220 117 G C 1.543 176.465 174.900 0.037 0.000 1.130 117 G CA 1.003 46.119 45.100 0.026 0.000 0.760 117 G HN 0.242 nan 8.290 nan 0.000 0.557 118 V N 1.095 121.032 119.914 0.038 0.000 2.488 118 V HA -0.047 4.073 4.120 0.001 0.000 0.246 118 V C 2.663 178.815 176.094 0.098 0.000 1.046 118 V CA 0.875 63.205 62.300 0.050 0.000 1.053 118 V CB -0.193 31.649 31.823 0.032 0.000 0.679 118 V HN 0.242 nan 8.190 nan 0.000 0.458 119 I N 0.709 121.351 120.570 0.121 0.000 2.333 119 I HA -0.034 4.136 4.170 0.001 0.000 0.246 119 I C 2.719 179.006 176.117 0.284 0.000 1.106 119 I CA 1.504 62.924 61.300 0.200 0.000 1.411 119 I CB -1.709 36.378 38.000 0.145 0.000 1.082 119 I HN 0.256 nan 8.210 nan 0.000 0.420 120 A N 1.975 124.926 122.820 0.218 0.000 1.917 120 A HA -0.145 4.175 4.320 0.001 0.000 0.219 120 A C 0.127 177.771 177.584 0.101 0.000 1.182 120 A CA 1.842 54.022 52.037 0.238 0.000 0.633 120 A CB -2.130 16.950 19.000 0.134 0.000 0.819 120 A HN 0.291 nan 8.150 nan 0.000 0.448 121 P HA -0.117 nan 4.420 nan 0.000 0.221 121 P C 1.134 178.422 177.300 -0.020 0.000 1.145 121 P CA 0.731 63.834 63.100 0.006 0.000 0.795 121 P CB -0.188 31.528 31.700 0.026 0.000 0.775 122 L N -1.409 119.853 121.223 0.065 0.000 2.353 122 L HA -0.121 4.219 4.340 0.001 0.000 0.220 122 L C 2.354 179.116 176.870 -0.180 0.000 1.133 122 L CA 0.859 55.738 54.840 0.065 0.000 0.798 122 L CB -0.997 41.211 42.059 0.248 0.000 0.922 122 L HN -0.018 nan 8.230 nan 0.000 0.445 123 A N -0.214 122.228 122.820 -0.629 0.000 1.948 123 A HA -0.210 4.110 4.320 0.001 0.000 0.220 123 A C 2.450 179.720 177.584 -0.523 0.000 1.177 123 A CA 1.968 53.272 52.037 -1.221 0.000 0.636 123 A CB -0.808 17.413 19.000 -1.297 0.000 0.815 123 A HN 0.229 nan 8.150 nan 0.000 0.449 124 V N 0.179 119.919 119.914 -0.290 0.000 2.515 124 V HA -0.197 3.923 4.120 0.001 0.000 0.250 124 V C 1.885 177.913 176.094 -0.109 0.000 1.058 124 V CA 2.607 64.811 62.300 -0.160 0.000 1.064 124 V CB -0.550 31.215 31.823 -0.096 0.000 0.675 124 V HN 0.562 nan 8.190 nan 0.000 0.461 125 D N -0.655 119.688 120.400 -0.095 0.000 2.137 125 D HA -0.069 4.571 4.640 0.001 0.000 0.202 125 D C 2.102 178.378 176.300 -0.041 0.000 0.970 125 D CA 1.430 55.408 54.000 -0.038 0.000 0.837 125 D CB 0.078 40.877 40.800 -0.003 0.000 0.981 125 D HN 0.415 nan 8.370 nan 0.000 0.475 126 V N 0.944 120.788 119.914 -0.115 0.000 2.446 126 V HA -0.063 4.058 4.120 0.001 0.000 0.244 126 V C 1.373 177.424 176.094 -0.071 0.000 1.039 126 V CA 1.315 63.517 62.300 -0.163 0.000 1.045 126 V CB -0.182 31.529 31.823 -0.187 0.000 0.681 126 V HN 0.279 nan 8.190 nan 0.000 0.459 127 T N -2.806 111.687 114.554 -0.101 0.000 2.913 127 T HA 0.288 4.638 4.350 0.001 0.000 0.287 127 T C 0.743 175.435 174.700 -0.014 0.000 1.008 127 T CA 0.093 62.167 62.100 -0.043 0.000 1.067 127 T CB 1.713 70.534 68.868 -0.078 0.000 0.996 127 T HN 0.075 nan 8.240 nan 0.000 0.513 128 S N 1.081 116.796 115.700 0.026 0.000 2.539 128 S HA 0.399 4.869 4.470 0.001 0.000 0.226 128 S C 0.932 175.549 174.600 0.028 0.000 1.054 128 S CA -0.095 58.124 58.200 0.031 0.000 0.910 128 S CB 0.325 63.559 63.200 0.055 0.000 0.818 128 S HN 1.120 nan 8.310 nan 0.000 0.490 129 G N 1.396 110.218 108.800 0.037 0.000 2.495 129 G HA2 0.474 4.434 3.960 0.001 0.000 0.318 129 G HA3 0.474 4.434 3.960 0.001 0.000 0.318 129 G C 0.279 175.186 174.900 0.012 0.000 1.257 129 G CA -0.493 44.626 45.100 0.031 0.000 0.962 129 G HN 0.154 nan 8.290 nan 0.000 0.483 130 E N 0.943 121.144 120.200 0.002 0.000 2.435 130 E HA -0.009 4.342 4.350 0.001 0.000 0.195 130 E C 0.981 177.581 176.600 -0.001 0.000 1.029 130 E CA 0.022 56.418 56.400 -0.007 0.000 0.865 130 E CB 0.012 29.706 29.700 -0.010 0.000 0.833 130 E HN 0.220 nan 8.360 nan 0.000 0.510 131 S N 1.304 117.004 115.700 -0.000 0.000 2.552 131 S HA 0.035 4.505 4.470 0.001 0.000 0.289 131 S C 0.855 175.460 174.600 0.008 0.000 1.304 131 S CA 0.675 58.871 58.200 -0.008 0.000 1.063 131 S CB 0.538 63.724 63.200 -0.024 0.000 0.848 131 S HN 0.456 nan 8.310 nan 0.000 0.499 132 T N -0.019 114.543 114.554 0.013 0.000 3.084 132 T HA 0.382 4.733 4.350 0.001 0.000 0.270 132 T C 0.517 175.222 174.700 0.010 0.000 1.008 132 T CA 0.349 62.490 62.100 0.069 0.000 0.900 132 T CB -0.796 68.109 68.868 0.061 0.000 1.084 132 T HN 1.291 nan 8.240 nan 0.000 0.538 133 T N 0.000 114.502 114.554 -0.087 0.000 3.816 133 T HA 0.000 4.350 4.350 0.001 0.000 0.228 133 T CA 0.000 62.004 62.100 -0.160 0.000 1.349 133 T CB 0.000 68.663 68.868 -0.341 0.000 0.612 133 T HN 0.000 nan 8.240 nan 0.000 0.658