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 3e1e_1_G DATA FIRST_RESID 1 DATA SEQUENCE EPRFAGYAQK VRDSFARQPV MATLGARIDT LLPGRVELCM PYDRALTQQH DATA SEQUENCE GFLHAGIVST VLDSACGYAA FSLMEEEAAV LTVEFKVNFL NPAEGERFAF DATA SEQUENCE RAEVVKPGRT LTVATATAYA FRDGEERAIA TMTATLMALI G 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.547 176.600 -0.089 0.000 1.382 1 E CA 0.000 56.356 56.400 -0.073 0.000 0.976 1 E CB 0.000 29.678 29.700 -0.037 0.000 0.812 2 P HA 0.217 nan 4.420 nan 0.000 0.269 2 P C 0.345 177.628 177.300 -0.027 0.000 1.215 2 P CA -0.227 62.782 63.100 -0.152 0.000 0.780 2 P CB 1.023 32.506 31.700 -0.362 0.000 0.898 3 R N 0.694 121.211 120.500 0.029 0.000 2.297 3 R HA 0.237 4.577 4.340 0.000 0.000 0.197 3 R C 0.406 176.815 176.300 0.181 0.000 0.943 3 R CA 0.206 56.349 56.100 0.072 0.000 1.038 3 R CB 0.069 30.397 30.300 0.046 0.000 0.957 3 R HN 0.503 nan 8.270 nan 0.000 0.484 4 F N -0.706 119.243 119.950 -0.002 0.000 2.529 4 F HA 0.376 4.903 4.527 0.000 0.000 0.320 4 F C 0.796 176.662 175.800 0.110 0.000 1.118 4 F CA -0.873 57.148 58.000 0.034 0.000 0.915 4 F CB 1.527 40.537 39.000 0.016 0.000 1.161 4 F HN -0.136 nan 8.300 nan 0.000 0.445 5 A N 3.664 126.465 122.820 -0.032 0.000 1.877 5 A HA 0.019 4.339 4.320 0.000 0.000 0.216 5 A C 1.643 178.933 177.584 -0.490 0.000 1.186 5 A CA 1.476 53.404 52.037 -0.183 0.000 0.620 5 A CB -1.091 17.866 19.000 -0.071 0.000 0.822 5 A HN 0.914 nan 8.150 nan 0.000 0.443 6 G N -0.761 107.255 108.800 -1.307 0.000 3.741 6 G HA2 0.343 4.303 3.960 0.000 0.000 0.263 6 G HA3 0.343 4.303 3.960 0.000 0.000 0.263 6 G C 0.646 174.953 174.900 -0.990 0.000 1.175 6 G CA 0.322 44.795 45.100 -1.044 0.000 1.642 6 G HN 0.675 nan 8.290 nan 0.000 0.644 7 Y N -0.705 119.209 120.300 -0.643 0.000 2.200 7 Y HA 0.084 4.634 4.550 0.000 0.000 0.290 7 Y C 2.472 178.288 175.900 -0.141 0.000 1.137 7 Y CA 0.666 58.611 58.100 -0.258 0.000 1.163 7 Y CB -0.719 37.661 38.460 -0.133 0.000 0.988 7 Y HN 0.236 nan 8.280 nan 0.000 0.518 8 A N 0.658 122.842 122.820 -1.060 0.000 1.892 8 A HA -0.318 4.002 4.320 0.000 0.000 0.218 8 A C 2.269 179.676 177.584 -0.296 0.000 1.188 8 A CA 2.411 54.052 52.037 -0.661 0.000 0.631 8 A CB -0.977 17.571 19.000 -0.753 0.000 0.822 8 A HN 0.538 nan 8.150 nan 0.000 0.447 9 Q N -0.056 119.582 119.800 -0.270 0.000 2.123 9 Q HA -0.114 4.226 4.340 0.000 0.000 0.199 9 Q C 2.006 177.995 176.000 -0.017 0.000 0.966 9 Q CA 2.157 57.886 55.803 -0.124 0.000 0.845 9 Q CB -0.323 28.349 28.738 -0.109 0.000 0.907 9 Q HN 0.706 nan 8.270 nan 0.000 0.439 10 K N -0.878 119.533 120.400 0.019 0.000 2.097 10 K HA -0.093 4.227 4.320 0.000 0.000 0.206 10 K C 1.694 178.420 176.600 0.210 0.000 1.049 10 K CA 1.429 57.800 56.287 0.139 0.000 0.933 10 K CB 0.042 32.642 32.500 0.168 0.000 0.717 10 K HN 0.150 nan 8.250 nan 0.000 0.442 11 V N 1.336 121.342 119.914 0.153 0.000 2.453 11 V HA -0.136 3.984 4.120 0.000 0.000 0.247 11 V C 2.341 178.438 176.094 0.004 0.000 1.048 11 V CA 1.502 63.923 62.300 0.203 0.000 1.049 11 V CB -0.455 31.457 31.823 0.148 0.000 0.672 11 V HN 0.323 nan 8.190 nan 0.000 0.457 12 R N -0.017 120.465 120.500 -0.029 0.000 2.115 12 R HA -0.123 4.217 4.340 0.000 0.000 0.230 12 R C 1.948 178.278 176.300 0.049 0.000 1.111 12 R CA 1.474 57.545 56.100 -0.048 0.000 0.976 12 R CB -0.293 29.961 30.300 -0.076 0.000 0.870 12 R HN 0.565 nan 8.270 nan 0.000 0.445 13 D N -0.357 120.094 120.400 0.085 0.000 2.137 13 D HA -0.087 4.553 4.640 0.000 0.000 0.202 13 D C 1.813 178.205 176.300 0.153 0.000 0.970 13 D CA 1.018 55.084 54.000 0.111 0.000 0.837 13 D CB -0.123 40.744 40.800 0.111 0.000 0.981 13 D HN 0.023 nan 8.370 nan 0.000 0.475 14 S N -0.107 115.729 115.700 0.227 0.000 2.368 14 S HA -0.161 4.309 4.470 0.000 0.000 0.224 14 S C 1.872 176.606 174.600 0.223 0.000 1.029 14 S CA 0.612 58.978 58.200 0.277 0.000 0.988 14 S CB -0.409 63.096 63.200 0.508 0.000 0.838 14 S HN 0.180 nan 8.310 nan 0.000 0.462 15 F N 2.404 122.319 119.950 -0.058 0.000 2.134 15 F HA 0.054 4.581 4.527 0.000 0.000 0.299 15 F C 2.315 178.102 175.800 -0.022 0.000 1.097 15 F CA 1.292 59.215 58.000 -0.127 0.000 1.264 15 F CB -0.821 37.943 39.000 -0.393 0.000 1.001 15 F HN 0.268 nan 8.300 nan 0.000 0.479 16 A N -0.187 122.779 122.820 0.243 0.000 2.125 16 A HA -0.135 4.185 4.320 0.000 0.000 0.219 16 A C 1.940 179.552 177.584 0.045 0.000 1.156 16 A CA 1.084 53.213 52.037 0.153 0.000 0.671 16 A CB -0.493 18.582 19.000 0.124 0.000 0.794 16 A HN 0.295 nan 8.150 nan 0.000 0.459 17 R N 0.034 120.554 120.500 0.034 0.000 2.427 17 R HA 0.154 4.494 4.340 0.000 0.000 0.262 17 R C -0.384 175.897 176.300 -0.033 0.000 0.943 17 R CA 0.139 56.245 56.100 0.011 0.000 1.081 17 R CB 0.146 30.471 30.300 0.041 0.000 1.166 17 R HN 0.637 nan 8.270 nan 0.000 0.534 18 Q N 0.605 120.343 119.800 -0.103 0.000 2.400 18 Q HA 0.214 4.554 4.340 0.000 0.000 0.255 18 Q C -1.903 174.008 176.000 -0.150 0.000 1.008 18 Q CA -1.777 53.944 55.803 -0.137 0.000 0.841 18 Q CB 1.803 30.422 28.738 -0.199 0.000 1.220 18 Q HN -0.110 nan 8.270 nan 0.000 0.474 19 P HA -0.241 nan 4.420 nan 0.000 0.216 19 P C 1.473 178.718 177.300 -0.092 0.000 1.157 19 P CA 0.877 63.930 63.100 -0.077 0.000 0.880 19 P CB 0.251 31.919 31.700 -0.054 0.000 0.791 20 V N -1.097 118.756 119.914 -0.102 0.000 2.380 20 V HA -0.284 3.837 4.120 0.000 0.000 0.251 20 V C 2.075 178.095 176.094 -0.122 0.000 1.063 20 V CA 1.928 64.168 62.300 -0.100 0.000 1.055 20 V CB -0.912 30.853 31.823 -0.096 0.000 0.657 20 V HN 0.025 nan 8.190 nan 0.000 0.455 21 M N -0.336 119.143 119.600 -0.201 0.000 2.159 21 M HA -0.096 4.384 4.480 0.000 0.000 0.263 21 M C 2.379 178.613 176.300 -0.110 0.000 1.063 21 M CA 2.147 57.301 55.300 -0.243 0.000 1.110 21 M CB -1.592 30.590 32.600 -0.696 0.000 1.374 21 M HN 0.513 nan 8.290 nan 0.000 0.411 22 A N -0.290 122.470 122.820 -0.099 0.000 1.898 22 A HA -0.117 4.203 4.320 0.000 0.000 0.216 22 A C 2.294 179.869 177.584 -0.015 0.000 1.181 22 A CA 2.115 54.137 52.037 -0.025 0.000 0.620 22 A CB -1.100 17.885 19.000 -0.025 0.000 0.819 22 A HN 0.458 nan 8.150 nan 0.000 0.442 23 T N 0.596 115.128 114.554 -0.036 0.000 2.759 23 T HA -0.068 4.282 4.350 0.000 0.000 0.269 23 T C 1.501 176.187 174.700 -0.023 0.000 1.042 23 T CA 1.444 63.526 62.100 -0.030 0.000 1.140 23 T CB -0.327 68.515 68.868 -0.043 0.000 0.864 23 T HN 0.383 nan 8.240 nan 0.000 0.455 24 L N 0.190 121.397 121.223 -0.026 0.000 2.591 24 L HA 0.280 4.620 4.340 0.000 0.000 0.228 24 L C 1.820 178.711 176.870 0.034 0.000 1.133 24 L CA 0.202 55.035 54.840 -0.013 0.000 0.880 24 L CB -0.595 41.441 42.059 -0.038 0.000 1.033 24 L HN 0.423 nan 8.230 nan 0.000 0.450 25 G N 1.108 109.936 108.800 0.046 0.000 2.249 25 G HA2 -0.276 3.684 3.960 0.000 0.000 0.273 25 G HA3 -0.276 3.684 3.960 0.000 0.000 0.273 25 G C 0.369 175.350 174.900 0.135 0.000 1.036 25 G CA 0.267 45.417 45.100 0.084 0.000 0.824 25 G HN 0.525 nan 8.290 nan 0.000 0.504 26 A N -0.506 122.411 122.820 0.160 0.000 2.322 26 A HA 0.893 5.213 4.320 0.000 0.000 0.269 26 A C 0.720 178.510 177.584 0.344 0.000 1.094 26 A CA 0.019 52.209 52.037 0.254 0.000 0.807 26 A CB 0.683 19.842 19.000 0.264 0.000 1.047 26 A HN 0.627 nan 8.150 nan 0.000 0.487 27 R N 0.341 120.983 120.500 0.237 0.000 2.740 27 R HA 0.451 4.791 4.340 0.000 0.000 0.273 27 R C -1.372 174.829 176.300 -0.164 0.000 0.998 27 R CA -0.777 55.348 56.100 0.041 0.000 0.900 27 R CB 1.782 32.102 30.300 0.034 0.000 1.223 27 R HN 0.674 nan 8.270 nan 0.000 0.466 28 I N 1.296 121.607 120.570 -0.431 0.000 2.396 28 I HA -0.012 4.158 4.170 0.000 0.000 0.289 28 I C 0.690 176.706 176.117 -0.169 0.000 1.056 28 I CA 0.509 61.579 61.300 -0.383 0.000 1.365 28 I CB 1.058 38.739 38.000 -0.532 0.000 1.407 28 I HN 0.743 nan 8.210 nan 0.000 0.509 29 D N 3.262 123.613 120.400 -0.082 0.000 2.394 29 D HA 0.059 4.699 4.640 0.000 0.000 0.226 29 D C -0.199 176.077 176.300 -0.039 0.000 0.990 29 D CA 0.775 54.748 54.000 -0.044 0.000 0.902 29 D CB 0.668 41.465 40.800 -0.005 0.000 1.038 29 D HN 0.521 nan 8.370 nan 0.000 0.499 30 T N 0.149 114.687 114.554 -0.026 0.000 3.041 30 T HA 0.445 4.796 4.350 0.000 0.000 0.321 30 T C -1.820 172.882 174.700 0.004 0.000 1.184 30 T CA -0.632 61.463 62.100 -0.009 0.000 1.050 30 T CB 2.112 70.987 68.868 0.012 0.000 1.159 30 T HN -0.016 nan 8.240 nan 0.000 0.469 31 L N 4.213 125.444 121.223 0.013 0.000 2.457 31 L HA 0.719 5.060 4.340 0.000 0.000 0.266 31 L C -1.802 175.151 176.870 0.139 0.000 0.979 31 L CA -0.413 54.462 54.840 0.058 0.000 0.857 31 L CB 0.493 42.548 42.059 -0.006 0.000 1.213 31 L HN 0.661 nan 8.230 nan 0.000 0.418 32 L N 4.940 126.267 121.223 0.173 0.000 2.283 32 L HA 0.716 5.056 4.340 0.000 0.000 0.259 32 L C -2.238 174.696 176.870 0.107 0.000 1.027 32 L CA -2.041 52.908 54.840 0.182 0.000 0.828 32 L CB 2.585 44.694 42.059 0.083 0.000 1.380 32 L HN 0.401 nan 8.230 nan 0.000 0.425 33 P HA 0.029 nan 4.420 nan 0.000 0.266 33 P C 0.615 177.846 177.300 -0.116 0.000 1.215 33 P CA 0.673 63.563 63.100 -0.349 0.000 0.763 33 P CB 0.697 32.125 31.700 -0.454 0.000 0.806 34 G N 3.476 112.243 108.800 -0.055 0.000 2.168 34 G HA2 -0.285 3.675 3.960 0.000 0.000 0.257 34 G HA3 -0.285 3.675 3.960 0.000 0.000 0.257 34 G C 0.144 175.072 174.900 0.047 0.000 0.997 34 G CA -0.121 44.987 45.100 0.013 0.000 0.708 34 G HN 0.647 nan 8.290 nan 0.000 0.520 35 R N -0.815 119.724 120.500 0.064 0.000 2.518 35 R HA 0.539 4.880 4.340 0.000 0.000 0.296 35 R C -1.105 175.259 176.300 0.107 0.000 1.080 35 R CA -0.589 55.558 56.100 0.079 0.000 0.922 35 R CB 2.444 32.778 30.300 0.057 0.000 1.184 35 R HN 0.115 nan 8.270 nan 0.000 0.445 36 V N 2.648 122.636 119.914 0.125 0.000 2.638 36 V HA 0.370 4.490 4.120 0.000 0.000 0.306 36 V C -0.539 175.636 176.094 0.136 0.000 1.052 36 V CA -0.834 61.545 62.300 0.132 0.000 0.885 36 V CB 2.368 34.302 31.823 0.184 0.000 0.999 36 V HN 0.691 nan 8.190 nan 0.000 0.424 37 E N 4.793 125.058 120.200 0.108 0.000 2.199 37 E HA 0.673 5.023 4.350 0.000 0.000 0.265 37 E C -1.397 175.280 176.600 0.128 0.000 0.882 37 E CA -0.572 55.909 56.400 0.134 0.000 0.759 37 E CB 2.535 32.292 29.700 0.094 0.000 1.148 37 E HN 0.485 nan 8.360 nan 0.000 0.412 38 L N 2.046 123.408 121.223 0.231 0.000 2.322 38 L HA 0.676 5.016 4.340 0.000 0.000 0.269 38 L C -0.168 176.918 176.870 0.361 0.000 1.012 38 L CA -1.112 53.871 54.840 0.239 0.000 0.815 38 L CB 1.443 43.671 42.059 0.281 0.000 1.295 38 L HN 0.699 nan 8.230 nan 0.000 0.438 39 C N 1.421 120.892 119.300 0.286 0.000 2.802 39 C HA 0.903 5.363 4.460 0.000 0.000 0.307 39 C C -0.428 174.767 174.990 0.341 0.000 1.222 39 C CA -0.941 58.258 59.018 0.302 0.000 1.580 39 C CB 1.616 29.428 27.740 0.120 0.000 2.119 39 C HN 0.976 nan 8.230 nan 0.000 0.479 40 M N 3.519 123.366 119.600 0.413 0.000 2.322 40 M HA 0.563 5.043 4.480 0.000 0.000 0.285 40 M C -2.990 173.557 176.300 0.411 0.000 1.119 40 M CA -1.219 54.311 55.300 0.384 0.000 0.953 40 M CB 2.746 35.605 32.600 0.431 0.000 1.701 40 M HN 0.695 nan 8.290 nan 0.000 0.479 41 P HA 0.154 nan 4.420 nan 0.000 0.278 41 P C -1.427 176.125 177.300 0.421 0.000 1.258 41 P CA -0.162 63.118 63.100 0.300 0.000 0.811 41 P CB 0.627 32.440 31.700 0.187 0.000 1.063 42 Y N 0.973 121.476 120.300 0.337 0.000 2.497 42 Y HA 0.202 4.752 4.550 0.000 0.000 0.334 42 Y C 0.023 176.059 175.900 0.226 0.000 1.199 42 Y CA 0.778 59.115 58.100 0.395 0.000 1.425 42 Y CB 0.199 38.857 38.460 0.329 0.000 1.291 42 Y HN 0.260 nan 8.280 nan 0.000 0.562 43 D N 5.621 125.703 120.400 -0.530 0.000 2.736 43 D HA 0.212 4.852 4.640 0.000 0.000 0.243 43 D C 0.309 176.244 176.300 -0.608 0.000 1.304 43 D CA -0.516 53.248 54.000 -0.395 0.000 0.934 43 D CB 1.186 41.897 40.800 -0.148 0.000 1.382 43 D HN 0.651 nan 8.370 nan 0.000 0.571 44 R N 2.299 122.544 120.500 -0.424 0.000 2.127 44 R HA -0.095 4.245 4.340 0.000 0.000 0.238 44 R C 1.599 177.815 176.300 -0.140 0.000 1.134 44 R CA 1.184 57.150 56.100 -0.224 0.000 0.975 44 R CB -0.662 29.633 30.300 -0.010 0.000 0.865 44 R HN 0.484 nan 8.270 nan 0.000 0.447 45 A N 0.714 123.463 122.820 -0.119 0.000 2.121 45 A HA -0.021 4.300 4.320 0.000 0.000 0.218 45 A C 1.817 179.351 177.584 -0.084 0.000 1.154 45 A CA 0.796 52.786 52.037 -0.079 0.000 0.679 45 A CB -0.210 18.753 19.000 -0.061 0.000 0.795 45 A HN 0.218 nan 8.150 nan 0.000 0.458 46 L N 0.379 121.534 121.223 -0.114 0.000 2.818 46 L HA 0.144 4.484 4.340 0.000 0.000 0.243 46 L C 0.785 177.629 176.870 -0.044 0.000 1.185 46 L CA 0.101 54.890 54.840 -0.085 0.000 0.988 46 L CB -0.233 41.768 42.059 -0.095 0.000 1.292 46 L HN 0.378 nan 8.230 nan 0.000 0.519 47 T N -2.680 111.849 114.554 -0.041 0.000 2.912 47 T HA 0.563 4.913 4.350 0.000 0.000 0.280 47 T C -0.011 174.722 174.700 0.056 0.000 0.989 47 T CA -0.751 61.369 62.100 0.033 0.000 0.995 47 T CB 1.874 70.768 68.868 0.044 0.000 1.077 47 T HN 0.122 nan 8.240 nan 0.000 0.531 48 Q N 0.091 119.932 119.800 0.069 0.000 2.448 48 Q HA 0.397 4.737 4.340 0.000 0.000 0.192 48 Q C 1.626 177.568 176.000 -0.098 0.000 1.001 48 Q CA -0.830 54.989 55.803 0.026 0.000 1.018 48 Q CB 0.012 28.767 28.738 0.028 0.000 1.290 48 Q HN 0.707 nan 8.270 nan 0.000 0.517 49 Q N -0.912 118.762 119.800 -0.209 0.000 2.197 49 Q HA -0.218 4.122 4.340 0.000 0.000 0.207 49 Q C 0.773 176.474 176.000 -0.498 0.000 0.984 49 Q CA 1.619 57.199 55.803 -0.373 0.000 0.869 49 Q CB 0.014 28.444 28.738 -0.514 0.000 0.906 49 Q HN 0.649 nan 8.270 nan 0.000 0.426 50 H N -2.246 116.651 119.070 -0.288 0.000 2.549 50 H HA 0.231 4.787 4.556 0.000 0.000 0.279 50 H C 1.055 175.989 175.328 -0.656 0.000 1.018 50 H CA 0.759 56.478 56.048 -0.548 0.000 1.175 50 H CB 1.093 30.329 29.762 -0.878 0.000 1.485 50 H HN 0.468 nan 8.280 nan 0.000 0.543 51 G N 0.858 109.502 108.800 -0.259 0.000 2.141 51 G HA2 -0.254 3.706 3.960 0.000 0.000 0.242 51 G HA3 -0.254 3.706 3.960 0.000 0.000 0.242 51 G C -0.294 174.733 174.900 0.211 0.000 0.982 51 G CA -0.278 44.820 45.100 -0.004 0.000 0.662 51 G HN 0.128 nan 8.290 nan 0.000 0.527 52 F N 0.580 120.670 119.950 0.233 0.000 2.379 52 F HA 0.646 5.173 4.527 0.000 0.000 0.332 52 F C 0.988 176.880 175.800 0.152 0.000 1.096 52 F CA -2.085 56.051 58.000 0.226 0.000 1.105 52 F CB 0.641 39.729 39.000 0.145 0.000 1.189 52 F HN -0.130 nan 8.300 nan 0.000 0.515 53 L N 3.109 124.519 121.223 0.312 0.000 2.525 53 L HA -0.044 4.296 4.340 0.000 0.000 0.278 53 L C 0.742 177.663 176.870 0.085 0.000 1.218 53 L CA 0.386 55.267 54.840 0.068 0.000 0.878 53 L CB -0.268 41.653 42.059 -0.229 0.000 1.127 53 L HN 0.588 nan 8.230 nan 0.000 0.492 54 H N 3.038 122.097 119.070 -0.018 0.000 2.848 54 H HA 0.009 4.566 4.556 0.000 0.000 0.341 54 H C 0.903 176.180 175.328 -0.083 0.000 1.060 54 H CA 0.479 56.502 56.048 -0.041 0.000 1.444 54 H CB 1.305 31.038 29.762 -0.048 0.000 1.446 54 H HN 0.761 nan 8.280 nan 0.000 0.583 55 A N 4.526 127.102 122.820 -0.406 0.000 1.948 55 A HA -0.212 4.108 4.320 0.000 0.000 0.220 55 A C 2.471 180.076 177.584 0.035 0.000 1.177 55 A CA 1.813 53.578 52.037 -0.453 0.000 0.636 55 A CB -1.124 17.131 19.000 -1.243 0.000 0.815 55 A HN 0.865 nan 8.150 nan 0.000 0.449 56 G N -0.238 108.766 108.800 0.339 0.000 2.422 56 G HA2 -0.137 3.823 3.960 0.000 0.000 0.218 56 G HA3 -0.137 3.823 3.960 0.000 0.000 0.218 56 G C 1.363 176.363 174.900 0.168 0.000 1.146 56 G CA 1.077 46.357 45.100 0.300 0.000 0.769 56 G HN 0.395 nan 8.290 nan 0.000 0.547 57 I N 0.905 121.555 120.570 0.134 0.000 2.252 57 I HA -0.081 4.089 4.170 0.000 0.000 0.245 57 I C 2.954 179.071 176.117 -0.000 0.000 1.102 57 I CA 0.578 61.892 61.300 0.022 0.000 1.385 57 I CB -1.146 36.852 38.000 -0.003 0.000 1.064 57 I HN 0.026 nan 8.210 nan 0.000 0.414 58 V N 0.871 120.839 119.914 0.089 0.000 2.287 58 V HA -0.279 3.841 4.120 0.000 0.000 0.248 58 V C 2.635 178.798 176.094 0.116 0.000 1.053 58 V CA 2.122 64.540 62.300 0.196 0.000 1.027 58 V CB -0.806 31.202 31.823 0.308 0.000 0.646 58 V HN 0.377 nan 8.190 nan 0.000 0.447 59 S N -0.489 115.297 115.700 0.143 0.000 2.382 59 S HA -0.215 4.255 4.470 0.000 0.000 0.228 59 S C 2.055 176.549 174.600 -0.177 0.000 1.027 59 S CA 1.912 60.110 58.200 -0.005 0.000 0.991 59 S CB -0.460 62.840 63.200 0.167 0.000 0.823 59 S HN 0.700 nan 8.310 nan 0.000 0.469 60 T N 2.216 116.714 114.554 -0.094 0.000 2.652 60 T HA -0.079 4.271 4.350 0.000 0.000 0.267 60 T C 1.948 176.518 174.700 -0.217 0.000 1.039 60 T CA 1.549 63.577 62.100 -0.121 0.000 1.153 60 T CB -0.425 68.394 68.868 -0.081 0.000 0.863 60 T HN 0.256 nan 8.240 nan 0.000 0.428 61 V N 1.064 120.760 119.914 -0.364 0.000 2.548 61 V HA -0.025 4.095 4.120 0.000 0.000 0.249 61 V C 2.371 178.209 176.094 -0.426 0.000 1.055 61 V CA 0.848 62.828 62.300 -0.533 0.000 1.065 61 V CB -0.656 30.450 31.823 -1.194 0.000 0.681 61 V HN 0.260 nan 8.190 nan 0.000 0.462 62 L N 0.988 122.011 121.223 -0.332 0.000 2.056 62 L HA -0.148 4.192 4.340 0.000 0.000 0.207 62 L C 2.163 178.932 176.870 -0.169 0.000 1.078 62 L CA 2.318 57.107 54.840 -0.084 0.000 0.749 62 L CB -0.838 41.197 42.059 -0.039 0.000 0.901 62 L HN 0.479 nan 8.230 nan 0.000 0.433 63 D N -1.769 118.445 120.400 -0.309 0.000 2.117 63 D HA -0.158 4.482 4.640 0.000 0.000 0.198 63 D C 2.093 178.312 176.300 -0.135 0.000 0.982 63 D CA 1.430 55.245 54.000 -0.308 0.000 0.828 63 D CB 0.154 40.742 40.800 -0.354 0.000 0.967 63 D HN 0.247 nan 8.370 nan 0.000 0.464 64 S N -0.423 115.219 115.700 -0.098 0.000 2.368 64 S HA -0.097 4.373 4.470 0.000 0.000 0.225 64 S C 2.093 176.765 174.600 0.120 0.000 1.030 64 S CA 0.998 59.191 58.200 -0.011 0.000 0.999 64 S CB -0.474 62.777 63.200 0.085 0.000 0.844 64 S HN 0.487 nan 8.310 nan 0.000 0.459 65 A N 0.453 123.349 122.820 0.127 0.000 1.902 65 A HA -0.161 4.159 4.320 0.000 0.000 0.217 65 A C 2.401 180.075 177.584 0.150 0.000 1.181 65 A CA 1.593 53.748 52.037 0.197 0.000 0.623 65 A CB -1.240 17.880 19.000 0.200 0.000 0.818 65 A HN 0.619 nan 8.150 nan 0.000 0.443 66 C N -1.132 118.207 119.300 0.064 0.000 2.446 66 C HA 0.058 4.518 4.460 0.000 0.000 0.277 66 C C 3.011 178.027 174.990 0.043 0.000 1.275 66 C CA 0.465 59.513 59.018 0.050 0.000 1.727 66 C CB -1.581 26.163 27.740 0.006 0.000 2.010 66 C HN 0.707 nan 8.230 nan 0.000 0.486 67 G N -0.876 107.903 108.800 -0.035 0.000 2.446 67 G HA2 -0.242 3.718 3.960 0.000 0.000 0.217 67 G HA3 -0.242 3.718 3.960 0.000 0.000 0.217 67 G C 1.267 176.108 174.900 -0.099 0.000 1.168 67 G CA 0.954 45.967 45.100 -0.145 0.000 0.771 67 G HN 0.515 nan 8.290 nan 0.000 0.551 68 Y N 1.175 121.559 120.300 0.140 0.000 2.373 68 Y HA 0.218 4.768 4.550 0.000 0.000 0.293 68 Y C 3.017 179.063 175.900 0.243 0.000 1.129 68 Y CA 0.155 58.402 58.100 0.245 0.000 1.226 68 Y CB -0.413 38.193 38.460 0.243 0.000 1.000 68 Y HN 0.268 nan 8.280 nan 0.000 0.549 69 A N -0.164 122.832 122.820 0.293 0.000 1.933 69 A HA -0.083 4.237 4.320 0.000 0.000 0.218 69 A C 2.409 180.101 177.584 0.179 0.000 1.175 69 A CA 1.804 53.965 52.037 0.207 0.000 0.628 69 A CB -0.969 18.119 19.000 0.147 0.000 0.814 69 A HN 0.360 nan 8.150 nan 0.000 0.444 70 A N -1.798 121.129 122.820 0.178 0.000 1.935 70 A HA 0.138 4.458 4.320 0.000 0.000 0.214 70 A C 2.020 179.745 177.584 0.235 0.000 1.178 70 A CA 0.932 53.063 52.037 0.157 0.000 0.640 70 A CB -0.626 18.446 19.000 0.120 0.000 0.825 70 A HN 0.563 nan 8.150 nan 0.000 0.447 71 F N 1.851 121.867 119.950 0.109 0.000 2.161 71 F HA -0.255 4.273 4.527 0.000 0.000 0.300 71 F C 2.687 178.603 175.800 0.194 0.000 1.089 71 F CA 1.606 59.697 58.000 0.152 0.000 1.282 71 F CB 0.115 39.248 39.000 0.220 0.000 1.010 71 F HN 0.375 nan 8.300 nan 0.000 0.485 72 S N -0.064 115.795 115.700 0.265 0.000 2.500 72 S HA -0.126 4.344 4.470 0.000 0.000 0.239 72 S C 1.467 176.069 174.600 0.002 0.000 0.989 72 S CA 0.994 59.291 58.200 0.162 0.000 0.951 72 S CB -0.627 62.704 63.200 0.219 0.000 0.759 72 S HN 0.520 nan 8.310 nan 0.000 0.523 73 L N -0.268 120.966 121.223 0.017 0.000 2.664 73 L HA 0.403 4.743 4.340 0.000 0.000 0.233 73 L C 0.806 177.684 176.870 0.013 0.000 1.113 73 L CA -0.145 54.683 54.840 -0.020 0.000 0.896 73 L CB -0.106 41.947 42.059 -0.010 0.000 1.163 73 L HN 0.284 nan 8.230 nan 0.000 0.497 74 M N -0.235 119.378 119.600 0.023 0.000 2.197 74 M HA 0.169 4.650 4.480 0.000 0.000 0.305 74 M C 0.403 176.705 176.300 0.002 0.000 1.162 74 M CA -0.098 55.214 55.300 0.020 0.000 1.099 74 M CB 0.698 33.326 32.600 0.047 0.000 1.430 74 M HN -0.015 nan 8.290 nan 0.000 0.481 75 E N 0.850 121.042 120.200 -0.012 0.000 2.409 75 E HA -0.085 4.265 4.350 0.000 0.000 0.257 75 E C 0.587 177.092 176.600 -0.157 0.000 1.150 75 E CA 0.033 56.400 56.400 -0.056 0.000 0.942 75 E CB 0.554 30.217 29.700 -0.061 0.000 0.979 75 E HN 0.655 nan 8.360 nan 0.000 0.447 76 E N 1.562 121.526 120.200 -0.393 0.000 2.160 76 E HA -0.236 4.114 4.350 0.000 0.000 0.195 76 E C 0.654 177.059 176.600 -0.326 0.000 0.991 76 E CA 1.313 57.295 56.400 -0.697 0.000 0.810 76 E CB 0.157 28.974 29.700 -1.472 0.000 0.742 76 E HN 0.443 nan 8.360 nan 0.000 0.466 77 E N -0.024 120.050 120.200 -0.210 0.000 2.476 77 E HA 0.160 4.510 4.350 0.000 0.000 0.191 77 E C -0.147 176.444 176.600 -0.014 0.000 1.064 77 E CA -0.160 56.183 56.400 -0.095 0.000 0.866 77 E CB 0.768 30.419 29.700 -0.081 0.000 0.952 77 E HN 0.184 nan 8.360 nan 0.000 0.492 78 A N 1.350 124.169 122.820 -0.000 0.000 2.304 78 A HA 0.702 5.022 4.320 0.000 0.000 0.301 78 A C -0.217 177.540 177.584 0.290 0.000 1.132 78 A CA -0.381 51.714 52.037 0.097 0.000 0.819 78 A CB 0.908 19.956 19.000 0.080 0.000 1.094 78 A HN 0.177 nan 8.150 nan 0.000 0.492 79 A N 0.812 123.807 122.820 0.291 0.000 2.355 79 A HA 0.684 5.004 4.320 0.000 0.000 0.324 79 A C -0.590 177.118 177.584 0.206 0.000 1.117 79 A CA -0.537 51.696 52.037 0.326 0.000 0.785 79 A CB 1.339 20.418 19.000 0.131 0.000 1.254 79 A HN 1.761 nan 8.150 nan 0.000 0.453 80 V N 2.502 122.407 119.914 -0.015 0.000 2.547 80 V HA 0.755 4.875 4.120 0.000 0.000 0.299 80 V C -1.175 174.846 176.094 -0.122 0.000 1.040 80 V CA -0.593 61.673 62.300 -0.056 0.000 0.913 80 V CB 1.367 33.105 31.823 -0.141 0.000 0.992 80 V HN 0.986 nan 8.190 nan 0.000 0.449 81 L N 5.234 126.423 121.223 -0.056 0.000 2.410 81 L HA 0.611 4.951 4.340 0.000 0.000 0.270 81 L C -0.186 176.667 176.870 -0.030 0.000 0.983 81 L CA 0.170 54.978 54.840 -0.053 0.000 0.822 81 L CB 2.187 44.230 42.059 -0.027 0.000 1.285 81 L HN 0.739 nan 8.230 nan 0.000 0.409 82 T N 3.625 118.164 114.554 -0.025 0.000 2.749 82 T HA 0.357 4.707 4.350 0.000 0.000 0.295 82 T C 0.987 175.692 174.700 0.008 0.000 0.936 82 T CA -0.203 61.909 62.100 0.020 0.000 1.060 82 T CB 0.583 69.498 68.868 0.079 0.000 0.904 82 T HN 0.484 nan 8.240 nan 0.000 0.500 83 V N 4.175 124.096 119.914 0.012 0.000 2.426 83 V HA 0.203 4.323 4.120 0.000 0.000 0.242 83 V C 0.618 176.688 176.094 -0.039 0.000 1.036 83 V CA 1.244 63.537 62.300 -0.011 0.000 1.044 83 V CB -0.447 31.375 31.823 -0.001 0.000 0.688 83 V HN 1.006 nan 8.190 nan 0.000 0.462 84 E N -0.153 120.034 120.200 -0.021 0.000 2.403 84 E HA 0.539 4.889 4.350 0.000 0.000 0.280 84 E C -1.078 175.540 176.600 0.029 0.000 1.101 84 E CA -0.878 55.466 56.400 -0.093 0.000 0.856 84 E CB 1.160 30.813 29.700 -0.079 0.000 1.303 84 E HN 0.127 nan 8.360 nan 0.000 0.441 85 F N -1.298 118.647 119.950 -0.009 0.000 2.668 85 F HA 0.820 5.347 4.527 0.000 0.000 0.309 85 F C -1.491 174.301 175.800 -0.014 0.000 1.117 85 F CA -1.051 56.942 58.000 -0.012 0.000 0.951 85 F CB 1.879 40.872 39.000 -0.011 0.000 1.323 85 F HN 0.545 nan 8.300 nan 0.000 0.451 86 K N 2.483 123.075 120.400 0.320 0.000 2.443 86 K HA 0.738 5.058 4.320 0.000 0.000 0.252 86 K C -2.295 174.371 176.600 0.110 0.000 0.933 86 K CA -0.621 55.771 56.287 0.175 0.000 0.792 86 K CB 2.423 34.963 32.500 0.067 0.000 1.185 86 K HN 0.896 nan 8.250 nan 0.000 0.425 87 V N 4.071 124.003 119.914 0.030 0.000 2.735 87 V HA 0.533 4.653 4.120 0.000 0.000 0.310 87 V C -1.364 174.482 176.094 -0.414 0.000 1.061 87 V CA -0.811 61.353 62.300 -0.227 0.000 0.913 87 V CB 2.029 33.661 31.823 -0.319 0.000 1.005 87 V HN 0.829 nan 8.190 nan 0.000 0.428 88 N N 4.906 123.324 118.700 -0.470 0.000 2.372 88 N HA 0.470 5.210 4.740 0.000 0.000 0.285 88 N C -1.576 173.614 175.510 -0.535 0.000 1.008 88 N CA -0.160 52.662 53.050 -0.380 0.000 0.880 88 N CB 1.760 40.142 38.487 -0.175 0.000 1.239 88 N HN 0.525 nan 8.380 nan 0.000 0.484 89 F N 2.917 122.862 119.950 -0.010 0.000 2.390 89 F HA 0.249 4.776 4.527 0.000 0.000 0.361 89 F C 1.485 177.261 175.800 -0.041 0.000 1.124 89 F CA -0.693 57.291 58.000 -0.026 0.000 1.149 89 F CB 0.930 39.918 39.000 -0.020 0.000 1.160 89 F HN 0.300 nan 8.300 nan 0.000 0.501 90 L N 2.164 123.418 121.223 0.050 0.000 2.202 90 L HA 0.164 4.504 4.340 0.000 0.000 0.205 90 L C 0.517 177.383 176.870 -0.006 0.000 1.083 90 L CA 0.954 55.793 54.840 -0.001 0.000 0.790 90 L CB -0.789 41.236 42.059 -0.057 0.000 0.942 90 L HN 0.505 nan 8.230 nan 0.000 0.452 91 N N -0.934 117.762 118.700 -0.008 0.000 2.708 91 N HA 0.336 5.077 4.740 0.000 0.000 0.257 91 N C -2.707 172.742 175.510 -0.101 0.000 1.373 91 N CA -0.890 52.123 53.050 -0.063 0.000 0.843 91 N CB 2.157 40.595 38.487 -0.080 0.000 1.503 91 N HN -0.161 nan 8.380 nan 0.000 0.504 92 P HA 0.110 nan 4.420 nan 0.000 0.268 92 P C -0.613 176.495 177.300 -0.319 0.000 1.205 92 P CA -0.192 62.624 63.100 -0.473 0.000 0.771 92 P CB 0.407 31.429 31.700 -1.129 0.000 0.858 93 A N 2.623 125.366 122.820 -0.128 0.000 3.052 93 A HA 0.048 4.368 4.320 0.000 0.000 0.266 93 A C 0.628 178.444 177.584 0.387 0.000 1.855 93 A CA -0.082 52.051 52.037 0.160 0.000 1.473 93 A CB -1.152 17.890 19.000 0.070 0.000 1.038 93 A HN 0.619 nan 8.150 nan 0.000 0.619 94 E N 1.282 121.617 120.200 0.226 0.000 2.134 94 E HA 0.565 4.915 4.350 0.000 0.000 0.278 94 E C 0.146 176.867 176.600 0.202 0.000 0.959 94 E CA -0.061 56.523 56.400 0.308 0.000 0.783 94 E CB 0.924 30.695 29.700 0.119 0.000 1.095 94 E HN 0.635 nan 8.360 nan 0.000 0.399 95 G N 3.349 112.243 108.800 0.157 0.000 2.316 95 G HA2 0.029 3.990 3.960 0.000 0.000 0.296 95 G HA3 0.029 3.990 3.960 0.000 0.000 0.296 95 G C -0.553 174.208 174.900 -0.232 0.000 1.399 95 G CA -0.636 44.360 45.100 -0.173 0.000 0.833 95 G HN 0.456 nan 8.290 nan 0.000 0.565 96 E N -0.787 119.280 120.200 -0.222 0.000 2.472 96 E HA 0.353 4.703 4.350 0.000 0.000 0.196 96 E C 0.804 177.379 176.600 -0.043 0.000 1.033 96 E CA 0.238 56.588 56.400 -0.083 0.000 0.886 96 E CB 0.703 30.369 29.700 -0.057 0.000 0.944 96 E HN 0.424 nan 8.360 nan 0.000 0.492 97 R N -0.650 119.659 120.500 -0.320 0.000 2.664 97 R HA 0.484 4.824 4.340 0.000 0.000 0.266 97 R C -1.988 174.009 176.300 -0.504 0.000 1.046 97 R CA -0.544 55.434 56.100 -0.203 0.000 0.885 97 R CB 0.714 30.914 30.300 -0.166 0.000 1.254 97 R HN -0.093 nan 8.270 nan 0.000 0.465 98 F N 1.052 121.134 119.950 0.221 0.000 2.588 98 F HA 0.834 5.361 4.527 0.000 0.000 0.310 98 F C -0.187 175.614 175.800 0.002 0.000 1.082 98 F CA -0.748 57.340 58.000 0.146 0.000 0.929 98 F CB 2.635 41.688 39.000 0.089 0.000 1.254 98 F HN 0.615 nan 8.300 nan 0.000 0.455 99 A N 2.004 124.856 122.820 0.052 0.000 2.350 99 A HA 0.883 5.203 4.320 0.000 0.000 0.324 99 A C -1.765 175.614 177.584 -0.341 0.000 1.118 99 A CA -0.502 51.557 52.037 0.038 0.000 0.783 99 A CB 0.622 19.806 19.000 0.307 0.000 1.236 99 A HN 0.584 nan 8.150 nan 0.000 0.457 100 F N 1.375 121.503 119.950 0.297 0.000 2.610 100 F HA 0.456 4.983 4.527 0.000 0.000 0.355 100 F C 0.422 176.344 175.800 0.203 0.000 1.140 100 F CA -0.268 57.874 58.000 0.237 0.000 1.037 100 F CB 1.907 41.013 39.000 0.177 0.000 1.287 100 F HN 0.516 nan 8.300 nan 0.000 0.457 101 R N 2.359 123.056 120.500 0.328 0.000 2.265 101 R HA 0.837 5.177 4.340 0.000 0.000 0.328 101 R C -0.495 175.924 176.300 0.198 0.000 0.969 101 R CA -0.634 55.611 56.100 0.243 0.000 0.832 101 R CB 1.612 32.050 30.300 0.230 0.000 1.139 101 R HN 0.656 nan 8.270 nan 0.000 0.457 102 A N 2.918 125.837 122.820 0.165 0.000 2.354 102 A HA 0.668 4.988 4.320 0.000 0.000 0.321 102 A C -0.963 176.685 177.584 0.106 0.000 1.125 102 A CA -0.765 51.349 52.037 0.129 0.000 0.799 102 A CB 1.273 20.350 19.000 0.130 0.000 1.293 102 A HN 0.824 nan 8.150 nan 0.000 0.452 103 E N 0.023 120.274 120.200 0.084 0.000 2.381 103 E HA 0.478 4.828 4.350 0.000 0.000 0.286 103 E C -1.600 175.034 176.600 0.057 0.000 0.960 103 E CA -0.908 55.533 56.400 0.068 0.000 0.793 103 E CB 1.246 30.980 29.700 0.057 0.000 1.225 103 E HN 0.316 nan 8.360 nan 0.000 0.420 104 V N 3.175 123.120 119.914 0.051 0.000 2.655 104 V HA -0.026 4.094 4.120 0.000 0.000 0.300 104 V C 1.028 177.142 176.094 0.033 0.000 1.044 104 V CA 0.048 62.374 62.300 0.044 0.000 1.095 104 V CB 1.228 33.074 31.823 0.039 0.000 0.952 104 V HN 0.765 nan 8.190 nan 0.000 0.485 105 V N 3.462 123.394 119.914 0.031 0.000 2.500 105 V HA 0.130 4.250 4.120 0.000 0.000 0.243 105 V C 0.770 176.876 176.094 0.020 0.000 1.039 105 V CA 1.093 63.408 62.300 0.024 0.000 1.053 105 V CB -0.164 31.674 31.823 0.024 0.000 0.695 105 V HN 0.842 nan 8.190 nan 0.000 0.463 106 K N 1.361 121.774 120.400 0.022 0.000 2.581 106 K HA 0.338 4.658 4.320 0.000 0.000 0.249 106 K C -3.178 173.435 176.600 0.022 0.000 0.966 106 K CA -1.673 54.625 56.287 0.019 0.000 0.811 106 K CB 2.879 35.389 32.500 0.017 0.000 1.223 106 K HN 0.034 nan 8.250 nan 0.000 0.438 107 P HA 0.208 nan 4.420 nan 0.000 0.284 107 P C -0.147 177.165 177.300 0.020 0.000 1.432 107 P CA -0.176 62.937 63.100 0.022 0.000 0.929 107 P CB 1.141 32.850 31.700 0.015 0.000 1.158 108 G N 3.172 111.986 108.800 0.024 0.000 2.467 108 G HA2 0.350 4.310 3.960 0.000 0.000 0.257 108 G HA3 0.350 4.310 3.960 0.000 0.000 0.257 108 G C 0.301 175.217 174.900 0.026 0.000 1.227 108 G CA -0.049 45.065 45.100 0.022 0.000 0.835 108 G HN 0.545 nan 8.290 nan 0.000 0.556 109 R N -0.397 120.117 120.500 0.023 0.000 4.063 109 R HA -0.227 4.113 4.340 0.000 0.000 0.274 109 R C 1.766 178.081 176.300 0.024 0.000 0.242 109 R CA 1.873 57.984 56.100 0.020 0.000 0.950 109 R CB -1.657 28.653 30.300 0.017 0.000 1.029 109 R HN 0.615 nan 8.270 nan 0.000 0.546 110 T N 2.351 116.918 114.554 0.022 0.000 2.866 110 T HA 0.330 4.681 4.350 0.000 0.000 0.250 110 T C 0.592 175.308 174.700 0.028 0.000 1.033 110 T CA 1.086 63.200 62.100 0.023 0.000 1.145 110 T CB 0.005 68.884 68.868 0.017 0.000 0.866 110 T HN 0.248 nan 8.240 nan 0.000 0.434 111 L N 1.463 122.701 121.223 0.025 0.000 2.334 111 L HA 0.546 4.886 4.340 0.000 0.000 0.275 111 L C -0.427 176.462 176.870 0.031 0.000 1.036 111 L CA -0.594 54.263 54.840 0.027 0.000 0.807 111 L CB 1.789 43.861 42.059 0.022 0.000 1.231 111 L HN 0.019 nan 8.230 nan 0.000 0.438 112 T N 1.395 115.971 114.554 0.037 0.000 2.886 112 T HA 0.507 4.857 4.350 0.000 0.000 0.292 112 T C -0.576 174.149 174.700 0.040 0.000 1.012 112 T CA -0.428 61.696 62.100 0.040 0.000 0.982 112 T CB 2.314 71.213 68.868 0.052 0.000 1.018 112 T HN 0.177 nan 8.240 nan 0.000 0.451 113 V N 2.358 122.294 119.914 0.036 0.000 2.435 113 V HA 0.868 4.988 4.120 0.000 0.000 0.290 113 V C 0.069 176.187 176.094 0.040 0.000 1.030 113 V CA -0.636 61.686 62.300 0.037 0.000 0.881 113 V CB 1.264 33.105 31.823 0.030 0.000 0.983 113 V HN 1.109 nan 8.190 nan 0.000 0.445 114 A N 3.186 126.032 122.820 0.044 0.000 2.469 114 A HA 0.917 5.237 4.320 0.000 0.000 0.299 114 A C -0.409 177.198 177.584 0.038 0.000 1.098 114 A CA -0.582 51.482 52.037 0.045 0.000 0.737 114 A CB 2.286 21.319 19.000 0.054 0.000 1.312 114 A HN 0.715 nan 8.150 nan 0.000 0.414 115 T N -0.617 113.959 114.554 0.038 0.000 2.916 115 T HA 0.804 5.154 4.350 0.000 0.000 0.292 115 T C -0.762 173.961 174.700 0.038 0.000 1.055 115 T CA 0.274 62.391 62.100 0.028 0.000 1.009 115 T CB 1.433 70.315 68.868 0.024 0.000 1.118 115 T HN 2.200 nan 8.240 nan 0.000 0.497 116 A N 1.941 124.776 122.820 0.025 0.000 2.604 116 A HA 0.737 5.057 4.320 0.000 0.000 0.295 116 A C -0.792 176.804 177.584 0.020 0.000 1.067 116 A CA -0.723 51.346 52.037 0.053 0.000 0.683 116 A CB 1.720 20.762 19.000 0.070 0.000 1.281 116 A HN 0.777 nan 8.150 nan 0.000 0.407 117 T N 0.949 115.530 114.554 0.045 0.000 2.886 117 T HA 0.722 5.072 4.350 0.000 0.000 0.292 117 T C -0.216 174.408 174.700 -0.127 0.000 1.012 117 T CA 0.201 62.236 62.100 -0.109 0.000 0.982 117 T CB 1.698 70.442 68.868 -0.206 0.000 1.018 117 T HN 1.574 nan 8.240 nan 0.000 0.451 118 A N 2.625 125.292 122.820 -0.255 0.000 2.305 118 A HA 0.829 5.149 4.320 0.000 0.000 0.322 118 A C -1.524 175.784 177.584 -0.460 0.000 1.187 118 A CA -0.550 51.337 52.037 -0.249 0.000 0.825 118 A CB 0.447 19.431 19.000 -0.026 0.000 1.164 118 A HN 0.777 nan 8.150 nan 0.000 0.498 119 Y N 0.182 120.360 120.300 -0.203 0.000 2.499 119 Y HA 0.646 5.196 4.550 0.000 0.000 0.347 119 Y C 0.448 176.289 175.900 -0.098 0.000 0.987 119 Y CA -0.540 57.456 58.100 -0.174 0.000 1.044 119 Y CB 2.248 40.550 38.460 -0.263 0.000 1.245 119 Y HN 0.859 nan 8.280 nan 0.000 0.461 120 A N 2.172 124.977 122.820 -0.025 0.000 2.337 120 A HA 0.842 5.162 4.320 0.000 0.000 0.329 120 A C -1.793 175.590 177.584 -0.336 0.000 1.146 120 A CA -0.549 51.427 52.037 -0.102 0.000 0.800 120 A CB 0.374 19.400 19.000 0.044 0.000 1.220 120 A HN 0.544 nan 8.150 nan 0.000 0.472 121 F N 1.646 121.410 119.950 -0.310 0.000 2.403 121 F HA 0.510 5.038 4.527 0.000 0.000 0.355 121 F C 1.006 176.681 175.800 -0.209 0.000 1.119 121 F CA -0.398 57.483 58.000 -0.199 0.000 1.007 121 F CB 1.871 40.765 39.000 -0.177 0.000 1.194 121 F HN 0.829 nan 8.300 nan 0.000 0.443 122 R N 0.892 121.377 120.500 -0.025 0.000 1.802 122 R HA 0.172 4.512 4.340 0.000 0.000 0.149 122 R C -0.192 176.105 176.300 -0.006 0.000 1.595 122 R CA -0.029 56.048 56.100 -0.037 0.000 1.574 122 R CB 0.043 30.320 30.300 -0.040 0.000 0.923 122 R HN 0.417 nan 8.270 nan 0.000 0.524 123 D N 0.400 120.796 120.400 -0.006 0.000 2.619 123 D HA 0.169 4.809 4.640 0.000 0.000 0.224 123 D C 0.332 176.644 176.300 0.020 0.000 1.133 123 D CA 0.656 54.657 54.000 0.002 0.000 1.017 123 D CB 0.530 41.327 40.800 -0.005 0.000 1.077 123 D HN 0.787 nan 8.370 nan 0.000 0.503 124 G N 1.966 110.799 108.800 0.054 0.000 2.257 124 G HA2 -0.328 3.632 3.960 0.000 0.000 0.267 124 G HA3 -0.328 3.632 3.960 0.000 0.000 0.267 124 G C 0.350 175.314 174.900 0.107 0.000 0.984 124 G CA 0.038 45.191 45.100 0.088 0.000 0.626 124 G HN 0.475 nan 8.290 nan 0.000 0.540 125 E N 0.987 121.208 120.200 0.035 0.000 2.313 125 E HA 0.452 4.802 4.350 0.000 0.000 0.276 125 E C 0.119 176.617 176.600 -0.170 0.000 1.031 125 E CA -0.280 56.097 56.400 -0.039 0.000 0.857 125 E CB 1.162 30.832 29.700 -0.049 0.000 1.040 125 E HN 0.468 nan 8.360 nan 0.000 0.408 126 E N 3.531 123.558 120.200 -0.287 0.000 2.216 126 E HA 0.283 4.633 4.350 0.000 0.000 0.279 126 E C -0.843 175.570 176.600 -0.312 0.000 0.997 126 E CA -0.624 55.401 56.400 -0.626 0.000 0.817 126 E CB 1.057 30.354 29.700 -0.672 0.000 1.096 126 E HN 0.324 nan 8.360 nan 0.000 0.393 127 R N 2.663 123.002 120.500 -0.267 0.000 2.604 127 R HA 0.507 4.847 4.340 0.000 0.000 0.281 127 R C -1.545 174.717 176.300 -0.065 0.000 1.020 127 R CA -0.561 55.476 56.100 -0.105 0.000 0.899 127 R CB 1.827 32.060 30.300 -0.112 0.000 1.205 127 R HN 0.562 nan 8.270 nan 0.000 0.450 128 A N 4.573 127.334 122.820 -0.098 0.000 2.409 128 A HA 0.318 4.638 4.320 0.000 0.000 0.262 128 A C 0.975 178.425 177.584 -0.224 0.000 1.113 128 A CA -0.399 51.423 52.037 -0.358 0.000 0.790 128 A CB -0.070 18.715 19.000 -0.358 0.000 1.046 128 A HN 0.840 nan 8.150 nan 0.000 0.496 129 I N -1.293 119.142 120.570 -0.224 0.000 4.456 129 I HA 0.634 4.804 4.170 0.000 0.000 0.329 129 I C 0.520 176.616 176.117 -0.035 0.000 1.313 129 I CA 0.371 61.625 61.300 -0.078 0.000 1.205 129 I CB 0.330 38.340 38.000 0.017 0.000 1.179 129 I HN 0.587 nan 8.210 nan 0.000 0.419 130 A N 0.480 123.227 122.820 -0.120 0.000 2.612 130 A HA 0.749 5.069 4.320 0.000 0.000 0.293 130 A C -0.834 176.631 177.584 -0.197 0.000 1.075 130 A CA -0.318 51.634 52.037 -0.142 0.000 0.680 130 A CB 1.732 20.703 19.000 -0.048 0.000 1.279 130 A HN 0.075 nan 8.150 nan 0.000 0.411 131 T N 1.179 115.600 114.554 -0.222 0.000 2.916 131 T HA 0.664 5.014 4.350 0.000 0.000 0.298 131 T C -0.939 173.663 174.700 -0.163 0.000 1.031 131 T CA -0.325 61.676 62.100 -0.165 0.000 0.993 131 T CB 0.801 69.588 68.868 -0.135 0.000 1.045 131 T HN 1.030 nan 8.240 nan 0.000 0.454 132 M N 3.328 122.864 119.600 -0.107 0.000 2.518 132 M HA 0.649 5.129 4.480 0.000 0.000 0.300 132 M C -1.530 174.750 176.300 -0.033 0.000 1.175 132 M CA -0.354 54.892 55.300 -0.090 0.000 0.890 132 M CB 2.391 34.904 32.600 -0.145 0.000 1.710 132 M HN 0.590 nan 8.290 nan 0.000 0.453 133 T N 2.884 117.442 114.554 0.006 0.000 2.879 133 T HA 0.829 5.179 4.350 0.000 0.000 0.290 133 T C -1.263 173.485 174.700 0.080 0.000 0.993 133 T CA -0.577 61.541 62.100 0.031 0.000 0.975 133 T CB 1.518 70.402 68.868 0.026 0.000 0.981 133 T HN 0.743 nan 8.240 nan 0.000 0.439 134 A N 2.433 125.300 122.820 0.079 0.000 2.454 134 A HA 0.860 5.180 4.320 0.000 0.000 0.302 134 A C -0.323 177.312 177.584 0.086 0.000 1.079 134 A CA -0.834 51.279 52.037 0.126 0.000 0.731 134 A CB 1.483 20.563 19.000 0.134 0.000 1.299 134 A HN 0.634 nan 8.150 nan 0.000 0.413 135 T N 2.209 116.814 114.554 0.085 0.000 2.779 135 T HA 0.599 4.950 4.350 0.000 0.000 0.280 135 T C -0.409 174.322 174.700 0.051 0.000 0.987 135 T CA -0.083 62.049 62.100 0.054 0.000 0.966 135 T CB 0.295 69.185 68.868 0.036 0.000 0.933 135 T HN 0.449 nan 8.240 nan 0.000 0.442 136 L N 3.015 124.265 121.223 0.044 0.000 2.333 136 L HA 0.720 5.060 4.340 0.000 0.000 0.269 136 L C -0.339 176.552 176.870 0.035 0.000 1.010 136 L CA -1.036 53.826 54.840 0.037 0.000 0.818 136 L CB 2.131 44.215 42.059 0.040 0.000 1.306 136 L HN 0.479 nan 8.230 nan 0.000 0.430 137 M N 1.756 121.374 119.600 0.029 0.000 2.326 137 M HA 0.666 5.146 4.480 0.000 0.000 0.306 137 M C -0.904 175.423 176.300 0.045 0.000 1.054 137 M CA -0.465 54.854 55.300 0.032 0.000 0.922 137 M CB 2.068 34.679 32.600 0.019 0.000 1.632 137 M HN 0.712 nan 8.290 nan 0.000 0.436 138 A N 5.818 128.672 122.820 0.058 0.000 2.366 138 A HA 0.667 4.987 4.320 0.000 0.000 0.272 138 A C -1.148 176.471 177.584 0.060 0.000 1.135 138 A CA -0.435 51.650 52.037 0.080 0.000 0.804 138 A CB 0.145 19.192 19.000 0.078 0.000 1.064 138 A HN 0.894 nan 8.150 nan 0.000 0.499 139 L N 3.545 124.809 121.223 0.070 0.000 2.341 139 L HA 0.394 4.734 4.340 0.000 0.000 0.278 139 L C -0.558 176.345 176.870 0.055 0.000 1.005 139 L CA -0.906 53.963 54.840 0.049 0.000 0.818 139 L CB 1.642 43.723 42.059 0.037 0.000 1.259 139 L HN 0.494 nan 8.230 nan 0.000 0.418 140 I N 2.826 123.417 120.570 0.035 0.000 2.396 140 I HA 0.328 4.498 4.170 0.000 0.000 0.289 140 I C 1.033 177.167 176.117 0.027 0.000 1.056 140 I CA 0.665 61.981 61.300 0.028 0.000 1.365 140 I CB 0.166 38.175 38.000 0.015 0.000 1.407 140 I HN 0.851 nan 8.210 nan 0.000 0.509 141 G N 0.000 108.819 108.800 0.032 0.000 5.446 141 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 141 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 141 G CA 0.000 45.118 45.100 0.030 0.000 0.502 141 G HN 0.000 nan 8.290 nan 0.000 0.925