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_H 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 0.000 176.550 176.600 -0.084 0.000 1.382 1 E CA 0.000 56.360 56.400 -0.066 0.000 0.976 1 E CB 0.000 29.681 29.700 -0.031 0.000 0.812 2 P HA 0.260 nan 4.420 nan 0.000 0.278 2 P C -0.021 177.277 177.300 -0.002 0.000 1.238 2 P CA -0.432 62.593 63.100 -0.125 0.000 0.794 2 P CB 1.166 32.692 31.700 -0.289 0.000 0.955 3 R N 0.935 121.459 120.500 0.041 0.000 2.200 3 R HA 0.147 4.487 4.340 -0.000 0.000 0.208 3 R C 0.526 176.939 176.300 0.187 0.000 1.033 3 R CA 0.565 56.714 56.100 0.081 0.000 1.000 3 R CB 0.011 30.345 30.300 0.056 0.000 0.906 3 R HN 0.497 nan 8.270 nan 0.000 0.462 4 F N -0.024 119.936 119.950 0.017 0.000 2.449 4 F HA 0.334 4.861 4.527 -0.000 0.000 0.342 4 F C 0.962 176.837 175.800 0.125 0.000 1.127 4 F CA -0.838 57.188 58.000 0.043 0.000 0.975 4 F CB 1.367 40.374 39.000 0.012 0.000 1.146 4 F HN -0.120 nan 8.300 nan 0.000 0.444 5 A N 3.920 126.667 122.820 -0.121 0.000 1.978 5 A HA -0.049 4.271 4.320 -0.000 0.000 0.220 5 A C 1.840 179.107 177.584 -0.530 0.000 1.170 5 A CA 1.606 53.516 52.037 -0.212 0.000 0.636 5 A CB -0.982 17.946 19.000 -0.120 0.000 0.810 5 A HN 0.932 nan 8.150 nan 0.000 0.448 6 G N -1.112 106.871 108.800 -1.362 0.000 3.591 6 G HA2 0.286 4.246 3.960 -0.000 0.000 0.282 6 G HA3 0.286 4.246 3.960 -0.000 0.000 0.282 6 G C 0.824 175.167 174.900 -0.927 0.000 1.238 6 G CA 0.385 44.808 45.100 -1.129 0.000 0.993 6 G HN 0.734 nan 8.290 nan 0.000 0.542 7 Y N -0.502 119.450 120.300 -0.580 0.000 2.151 7 Y HA -0.073 4.477 4.550 -0.000 0.000 0.284 7 Y C 2.502 178.354 175.900 -0.080 0.000 1.166 7 Y CA 0.904 58.903 58.100 -0.169 0.000 1.163 7 Y CB -0.749 37.660 38.460 -0.085 0.000 0.974 7 Y HN 0.185 nan 8.280 nan 0.000 0.511 8 A N 0.627 122.793 122.820 -1.089 0.000 1.873 8 A HA -0.321 3.999 4.320 -0.000 0.000 0.218 8 A C 2.267 179.707 177.584 -0.240 0.000 1.193 8 A CA 2.369 54.045 52.037 -0.602 0.000 0.629 8 A CB -1.058 17.524 19.000 -0.696 0.000 0.826 8 A HN 0.553 nan 8.150 nan 0.000 0.447 9 Q N -0.351 119.309 119.800 -0.234 0.000 2.167 9 Q HA -0.094 4.246 4.340 -0.000 0.000 0.202 9 Q C 2.033 178.047 176.000 0.023 0.000 0.970 9 Q CA 1.836 57.584 55.803 -0.092 0.000 0.855 9 Q CB -0.227 28.459 28.738 -0.087 0.000 0.911 9 Q HN 0.620 nan 8.270 nan 0.000 0.438 10 K N -0.701 119.740 120.400 0.069 0.000 2.097 10 K HA -0.074 4.246 4.320 -0.000 0.000 0.205 10 K C 1.768 178.555 176.600 0.312 0.000 1.050 10 K CA 1.190 57.600 56.287 0.205 0.000 0.938 10 K CB 0.025 32.671 32.500 0.243 0.000 0.718 10 K HN 0.158 nan 8.250 nan 0.000 0.442 11 V N 1.151 121.222 119.914 0.261 0.000 2.323 11 V HA -0.197 3.923 4.120 -0.000 0.000 0.244 11 V C 2.411 178.547 176.094 0.070 0.000 1.041 11 V CA 1.499 63.997 62.300 0.329 0.000 1.025 11 V CB -0.397 31.576 31.823 0.249 0.000 0.656 11 V HN 0.322 nan 8.190 nan 0.000 0.451 12 R N -0.004 120.502 120.500 0.010 0.000 2.091 12 R HA -0.187 4.153 4.340 -0.000 0.000 0.238 12 R C 2.054 178.397 176.300 0.072 0.000 1.136 12 R CA 1.878 57.964 56.100 -0.024 0.000 0.959 12 R CB -0.521 29.750 30.300 -0.049 0.000 0.856 12 R HN 0.527 nan 8.270 nan 0.000 0.437 13 D N -0.217 120.246 120.400 0.104 0.000 2.144 13 D HA -0.122 4.518 4.640 -0.000 0.000 0.199 13 D C 1.857 178.251 176.300 0.157 0.000 0.984 13 D CA 1.187 55.261 54.000 0.122 0.000 0.834 13 D CB -0.292 40.583 40.800 0.125 0.000 0.955 13 D HN 0.051 nan 8.370 nan 0.000 0.465 14 S N -0.576 115.262 115.700 0.229 0.000 2.355 14 S HA -0.159 4.311 4.470 -0.000 0.000 0.222 14 S C 1.887 176.605 174.600 0.197 0.000 1.031 14 S CA 0.559 58.910 58.200 0.252 0.000 0.993 14 S CB -0.503 62.951 63.200 0.424 0.000 0.859 14 S HN 0.220 nan 8.310 nan 0.000 0.453 15 F N 2.404 122.301 119.950 -0.089 0.000 2.126 15 F HA -0.042 4.485 4.527 -0.000 0.000 0.299 15 F C 2.231 178.012 175.800 -0.033 0.000 1.096 15 F CA 1.457 59.362 58.000 -0.158 0.000 1.255 15 F CB -0.654 38.116 39.000 -0.384 0.000 0.997 15 F HN 0.284 nan 8.300 nan 0.000 0.479 16 A N -0.348 122.578 122.820 0.177 0.000 2.209 16 A HA -0.041 4.279 4.320 -0.000 0.000 0.212 16 A C 1.910 179.505 177.584 0.019 0.000 1.158 16 A CA 0.634 52.729 52.037 0.097 0.000 0.742 16 A CB -0.480 18.589 19.000 0.114 0.000 0.790 16 A HN 0.312 nan 8.150 nan 0.000 0.472 17 R N -0.165 120.344 120.500 0.015 0.000 2.393 17 R HA 0.146 4.486 4.340 -0.000 0.000 0.244 17 R C -0.365 175.913 176.300 -0.037 0.000 0.920 17 R CA 0.166 56.269 56.100 0.004 0.000 1.076 17 R CB 0.233 30.555 30.300 0.037 0.000 1.119 17 R HN 0.625 nan 8.270 nan 0.000 0.524 18 Q N 0.613 120.354 119.800 -0.099 0.000 2.400 18 Q HA 0.216 4.556 4.340 -0.000 0.000 0.255 18 Q C -1.937 173.970 176.000 -0.155 0.000 1.008 18 Q CA -1.792 53.931 55.803 -0.134 0.000 0.841 18 Q CB 1.831 30.456 28.738 -0.187 0.000 1.220 18 Q HN -0.122 nan 8.270 nan 0.000 0.474 19 P HA -0.217 nan 4.420 nan 0.000 0.216 19 P C 1.382 178.622 177.300 -0.101 0.000 1.150 19 P CA 0.788 63.837 63.100 -0.085 0.000 0.843 19 P CB 0.295 31.959 31.700 -0.059 0.000 0.787 20 V N -1.159 118.689 119.914 -0.110 0.000 2.490 20 V HA -0.248 3.872 4.120 -0.000 0.000 0.250 20 V C 2.009 178.021 176.094 -0.136 0.000 1.061 20 V CA 1.765 64.000 62.300 -0.108 0.000 1.064 20 V CB -0.888 30.875 31.823 -0.099 0.000 0.670 20 V HN 0.026 nan 8.190 nan 0.000 0.461 21 M N -0.224 119.243 119.600 -0.221 0.000 2.159 21 M HA -0.094 4.386 4.480 -0.000 0.000 0.263 21 M C 2.378 178.595 176.300 -0.139 0.000 1.063 21 M CA 2.120 57.249 55.300 -0.284 0.000 1.110 21 M CB -1.571 30.564 32.600 -0.775 0.000 1.374 21 M HN 0.500 nan 8.290 nan 0.000 0.411 22 A N -0.339 122.411 122.820 -0.117 0.000 1.898 22 A HA -0.120 4.200 4.320 -0.000 0.000 0.216 22 A C 2.291 179.858 177.584 -0.028 0.000 1.181 22 A CA 2.130 54.142 52.037 -0.041 0.000 0.620 22 A CB -1.100 17.878 19.000 -0.037 0.000 0.819 22 A HN 0.460 nan 8.150 nan 0.000 0.442 23 T N 0.591 115.116 114.554 -0.047 0.000 2.759 23 T HA -0.092 4.258 4.350 -0.000 0.000 0.269 23 T C 1.524 176.205 174.700 -0.033 0.000 1.042 23 T CA 1.503 63.579 62.100 -0.040 0.000 1.140 23 T CB -0.335 68.502 68.868 -0.051 0.000 0.864 23 T HN 0.374 nan 8.240 nan 0.000 0.455 24 L N 0.258 121.459 121.223 -0.037 0.000 2.591 24 L HA 0.262 4.602 4.340 -0.000 0.000 0.228 24 L C 1.867 178.751 176.870 0.022 0.000 1.133 24 L CA 0.235 55.061 54.840 -0.023 0.000 0.880 24 L CB -0.590 41.440 42.059 -0.047 0.000 1.033 24 L HN 0.457 nan 8.230 nan 0.000 0.450 25 G N 0.952 109.772 108.800 0.033 0.000 2.225 25 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.267 25 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.267 25 G C 0.406 175.378 174.900 0.121 0.000 1.024 25 G CA 0.279 45.422 45.100 0.072 0.000 0.784 25 G HN 0.524 nan 8.290 nan 0.000 0.507 26 A N -0.514 122.387 122.820 0.134 0.000 2.351 26 A HA 0.864 5.184 4.320 -0.000 0.000 0.257 26 A C 0.736 178.526 177.584 0.344 0.000 1.087 26 A CA 0.173 52.344 52.037 0.223 0.000 0.798 26 A CB 0.581 19.697 19.000 0.194 0.000 1.033 26 A HN 0.672 nan 8.150 nan 0.000 0.488 27 R N 0.501 121.161 120.500 0.267 0.000 2.774 27 R HA 0.480 4.820 4.340 -0.000 0.000 0.272 27 R C -1.376 174.832 176.300 -0.153 0.000 1.000 27 R CA -0.785 55.367 56.100 0.085 0.000 0.906 27 R CB 1.734 32.067 30.300 0.055 0.000 1.227 27 R HN 0.654 nan 8.270 nan 0.000 0.468 28 I N 1.624 121.919 120.570 -0.458 0.000 2.416 28 I HA -0.028 4.142 4.170 -0.000 0.000 0.288 28 I C 0.783 176.793 176.117 -0.178 0.000 1.051 28 I CA 0.340 61.388 61.300 -0.420 0.000 1.375 28 I CB 0.791 38.449 38.000 -0.571 0.000 1.407 28 I HN 0.718 nan 8.210 nan 0.000 0.516 29 D N 3.769 124.117 120.400 -0.086 0.000 2.652 29 D HA 0.051 4.691 4.640 -0.000 0.000 0.261 29 D C 0.206 176.483 176.300 -0.037 0.000 1.024 29 D CA 1.004 54.979 54.000 -0.041 0.000 0.958 29 D CB 0.817 41.619 40.800 0.003 0.000 1.113 29 D HN 0.430 nan 8.370 nan 0.000 0.471 30 T N 1.479 116.023 114.554 -0.016 0.000 2.876 30 T HA 0.496 4.846 4.350 -0.000 0.000 0.289 30 T C -0.880 173.828 174.700 0.012 0.000 1.014 30 T CA -0.648 61.451 62.100 -0.001 0.000 0.986 30 T CB 2.469 71.347 68.868 0.018 0.000 1.021 30 T HN 0.003 nan 8.240 nan 0.000 0.458 31 L N 4.520 125.759 121.223 0.028 0.000 2.491 31 L HA 0.634 4.974 4.340 -0.000 0.000 0.267 31 L C -1.721 175.235 176.870 0.145 0.000 0.971 31 L CA -0.506 54.380 54.840 0.076 0.000 0.857 31 L CB 0.755 42.837 42.059 0.037 0.000 1.226 31 L HN 0.676 nan 8.230 nan 0.000 0.408 32 L N 4.447 125.764 121.223 0.156 0.000 2.341 32 L HA 0.618 4.958 4.340 -0.000 0.000 0.254 32 L C -2.367 174.508 176.870 0.008 0.000 1.040 32 L CA -2.123 52.800 54.840 0.138 0.000 0.837 32 L CB 2.426 44.523 42.059 0.062 0.000 1.425 32 L HN 0.374 nan 8.230 nan 0.000 0.414 33 P HA 0.071 nan 4.420 nan 0.000 0.261 33 P C 0.622 177.828 177.300 -0.157 0.000 1.203 33 P CA 0.847 63.702 63.100 -0.409 0.000 0.767 33 P CB 0.379 31.840 31.700 -0.398 0.000 0.785 34 G N 3.107 111.847 108.800 -0.100 0.000 2.166 34 G HA2 -0.299 3.660 3.960 -0.000 0.000 0.260 34 G HA3 -0.299 3.660 3.960 -0.000 0.000 0.260 34 G C 0.078 174.996 174.900 0.029 0.000 0.986 34 G CA -0.212 44.880 45.100 -0.013 0.000 0.683 34 G HN 0.572 nan 8.290 nan 0.000 0.527 35 R N -0.891 119.633 120.500 0.041 0.000 2.502 35 R HA 0.597 4.937 4.340 -0.000 0.000 0.298 35 R C -1.072 175.284 176.300 0.093 0.000 1.018 35 R CA -0.674 55.465 56.100 0.065 0.000 0.899 35 R CB 2.689 33.016 30.300 0.045 0.000 1.181 35 R HN 0.128 nan 8.270 nan 0.000 0.444 36 V N 2.391 122.374 119.914 0.115 0.000 2.760 36 V HA 0.372 4.492 4.120 -0.000 0.000 0.309 36 V C -0.592 175.579 176.094 0.129 0.000 1.077 36 V CA -0.861 61.514 62.300 0.124 0.000 0.910 36 V CB 2.393 34.321 31.823 0.175 0.000 1.008 36 V HN 0.720 nan 8.190 nan 0.000 0.424 37 E N 4.612 124.874 120.200 0.103 0.000 2.199 37 E HA 0.676 5.026 4.350 -0.000 0.000 0.265 37 E C -1.419 175.255 176.600 0.124 0.000 0.882 37 E CA -0.570 55.908 56.400 0.130 0.000 0.759 37 E CB 2.544 32.300 29.700 0.092 0.000 1.148 37 E HN 0.477 nan 8.360 nan 0.000 0.412 38 L N 2.036 123.396 121.223 0.228 0.000 2.319 38 L HA 0.687 5.027 4.340 -0.000 0.000 0.267 38 L C -0.167 176.930 176.870 0.378 0.000 1.011 38 L CA -1.101 53.881 54.840 0.238 0.000 0.818 38 L CB 1.493 43.711 42.059 0.265 0.000 1.316 38 L HN 0.708 nan 8.230 nan 0.000 0.432 39 C N 1.361 120.845 119.300 0.306 0.000 2.994 39 C HA 0.898 5.358 4.460 -0.000 0.000 0.304 39 C C -0.483 174.723 174.990 0.361 0.000 1.273 39 C CA -0.943 58.276 59.018 0.336 0.000 1.537 39 C CB 1.661 29.490 27.740 0.149 0.000 2.001 39 C HN 0.975 nan 8.230 nan 0.000 0.471 40 M N 3.434 123.296 119.600 0.436 0.000 2.322 40 M HA 0.605 5.085 4.480 -0.000 0.000 0.285 40 M C -2.929 173.615 176.300 0.408 0.000 1.119 40 M CA -1.233 54.303 55.300 0.394 0.000 0.953 40 M CB 2.777 35.645 32.600 0.448 0.000 1.701 40 M HN 0.719 nan 8.290 nan 0.000 0.479 41 P HA 0.168 nan 4.420 nan 0.000 0.278 41 P C -1.471 176.073 177.300 0.407 0.000 1.266 41 P CA -0.205 63.070 63.100 0.292 0.000 0.807 41 P CB 0.634 32.442 31.700 0.180 0.000 1.094 42 Y N 0.740 121.226 120.300 0.311 0.000 2.480 42 Y HA 0.269 4.818 4.550 -0.000 0.000 0.338 42 Y C -0.017 176.012 175.900 0.214 0.000 1.220 42 Y CA 0.695 59.012 58.100 0.361 0.000 1.430 42 Y CB 0.216 38.857 38.460 0.301 0.000 1.311 42 Y HN 0.263 nan 8.280 nan 0.000 0.575 43 D N 5.416 125.437 120.400 -0.632 0.000 2.763 43 D HA 0.202 4.842 4.640 -0.000 0.000 0.235 43 D C 0.424 176.327 176.300 -0.661 0.000 1.334 43 D CA -0.485 53.233 54.000 -0.469 0.000 0.950 43 D CB 1.180 41.875 40.800 -0.176 0.000 1.433 43 D HN 0.649 nan 8.370 nan 0.000 0.580 44 R N 2.247 122.456 120.500 -0.485 0.000 2.103 44 R HA -0.135 4.205 4.340 -0.000 0.000 0.242 44 R C 1.575 177.793 176.300 -0.136 0.000 1.142 44 R CA 1.508 57.465 56.100 -0.237 0.000 0.960 44 R CB -0.547 29.733 30.300 -0.034 0.000 0.858 44 R HN 0.537 nan 8.270 nan 0.000 0.439 45 A N 0.343 123.093 122.820 -0.115 0.000 2.225 45 A HA -0.046 4.274 4.320 -0.000 0.000 0.215 45 A C 1.728 179.267 177.584 -0.075 0.000 1.164 45 A CA 0.840 52.833 52.037 -0.074 0.000 0.710 45 A CB -0.189 18.775 19.000 -0.060 0.000 0.780 45 A HN 0.239 nan 8.150 nan 0.000 0.473 46 L N 0.155 121.317 121.223 -0.101 0.000 2.910 46 L HA 0.147 4.487 4.340 -0.000 0.000 0.252 46 L C 0.731 177.592 176.870 -0.016 0.000 1.195 46 L CA 0.093 54.891 54.840 -0.069 0.000 1.003 46 L CB 0.077 42.084 42.059 -0.086 0.000 1.328 46 L HN 0.378 nan 8.230 nan 0.000 0.540 47 T N -2.936 111.616 114.554 -0.004 0.000 2.936 47 T HA 0.584 4.934 4.350 -0.000 0.000 0.282 47 T C 0.019 174.768 174.700 0.081 0.000 1.003 47 T CA -0.735 61.410 62.100 0.076 0.000 1.005 47 T CB 2.013 70.951 68.868 0.118 0.000 1.097 47 T HN 0.104 nan 8.240 nan 0.000 0.532 48 Q N 0.335 120.180 119.800 0.074 0.000 2.665 48 Q HA 0.384 4.724 4.340 -0.000 0.000 0.176 48 Q C 1.522 177.454 176.000 -0.112 0.000 1.025 48 Q CA -0.717 55.087 55.803 0.002 0.000 0.953 48 Q CB -0.163 28.538 28.738 -0.063 0.000 2.143 48 Q HN 0.700 nan 8.270 nan 0.000 0.464 49 Q N -0.997 118.651 119.800 -0.254 0.000 2.508 49 Q HA -0.127 4.213 4.340 -0.000 0.000 0.214 49 Q C -0.032 175.641 176.000 -0.546 0.000 0.979 49 Q CA 0.925 56.483 55.803 -0.407 0.000 0.911 49 Q CB 0.139 28.575 28.738 -0.503 0.000 0.969 49 Q HN 0.562 nan 8.270 nan 0.000 0.504 50 H N -2.409 116.478 119.070 -0.305 0.000 2.649 50 H HA 0.259 4.815 4.556 -0.000 0.000 0.258 50 H C 0.866 175.762 175.328 -0.720 0.000 1.165 50 H CA 0.465 56.149 56.048 -0.607 0.000 1.006 50 H CB 1.136 30.294 29.762 -1.006 0.000 1.743 50 H HN 0.331 nan 8.280 nan 0.000 0.609 51 G N 0.846 109.514 108.800 -0.221 0.000 2.179 51 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.260 51 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.260 51 G C -0.118 174.931 174.900 0.248 0.000 0.977 51 G CA -0.060 45.056 45.100 0.026 0.000 0.641 51 G HN 0.145 nan 8.290 nan 0.000 0.533 52 F N 0.844 120.923 119.950 0.215 0.000 2.382 52 F HA 0.604 5.131 4.527 -0.000 0.000 0.331 52 F C 1.106 177.000 175.800 0.157 0.000 1.121 52 F CA -1.929 56.196 58.000 0.208 0.000 1.183 52 F CB 0.454 39.535 39.000 0.134 0.000 1.207 52 F HN -0.138 nan 8.300 nan 0.000 0.555 53 L N 3.016 124.438 121.223 0.332 0.000 2.490 53 L HA -0.013 4.327 4.340 -0.000 0.000 0.274 53 L C 0.761 177.679 176.870 0.080 0.000 1.201 53 L CA 0.265 55.163 54.840 0.097 0.000 0.869 53 L CB -0.279 41.666 42.059 -0.191 0.000 1.123 53 L HN 0.575 nan 8.230 nan 0.000 0.484 54 H N 2.755 121.816 119.070 -0.015 0.000 2.897 54 H HA -0.002 4.554 4.556 -0.000 0.000 0.347 54 H C 0.863 176.133 175.328 -0.095 0.000 1.068 54 H CA 0.545 56.564 56.048 -0.048 0.000 1.426 54 H CB 1.315 31.046 29.762 -0.051 0.000 1.410 54 H HN 0.755 nan 8.280 nan 0.000 0.597 55 A N 4.278 126.880 122.820 -0.363 0.000 1.948 55 A HA -0.177 4.143 4.320 -0.000 0.000 0.220 55 A C 2.447 180.063 177.584 0.053 0.000 1.177 55 A CA 1.696 53.482 52.037 -0.419 0.000 0.636 55 A CB -1.030 17.330 19.000 -1.067 0.000 0.815 55 A HN 0.844 nan 8.150 nan 0.000 0.449 56 G N -0.380 108.637 108.800 0.361 0.000 2.422 56 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.218 56 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.218 56 G C 1.335 176.318 174.900 0.139 0.000 1.140 56 G CA 0.999 46.253 45.100 0.256 0.000 0.775 56 G HN 0.379 nan 8.290 nan 0.000 0.545 57 I N 1.004 121.642 120.570 0.113 0.000 2.286 57 I HA -0.068 4.102 4.170 -0.000 0.000 0.245 57 I C 2.943 179.065 176.117 0.008 0.000 1.104 57 I CA 0.560 61.869 61.300 0.016 0.000 1.397 57 I CB -1.131 36.867 38.000 -0.004 0.000 1.072 57 I HN 0.020 nan 8.210 nan 0.000 0.417 58 V N 0.860 120.829 119.914 0.092 0.000 2.332 58 V HA -0.267 3.853 4.120 -0.000 0.000 0.248 58 V C 2.604 178.786 176.094 0.148 0.000 1.055 58 V CA 2.051 64.476 62.300 0.208 0.000 1.038 58 V CB -0.846 31.151 31.823 0.290 0.000 0.651 58 V HN 0.374 nan 8.190 nan 0.000 0.450 59 S N -0.490 115.293 115.700 0.139 0.000 2.383 59 S HA -0.185 4.285 4.470 -0.000 0.000 0.227 59 S C 2.067 176.577 174.600 -0.149 0.000 1.026 59 S CA 1.766 59.960 58.200 -0.010 0.000 0.981 59 S CB -0.411 62.871 63.200 0.136 0.000 0.818 59 S HN 0.692 nan 8.310 nan 0.000 0.472 60 T N 2.291 116.802 114.554 -0.071 0.000 2.684 60 T HA -0.078 4.272 4.350 -0.000 0.000 0.267 60 T C 1.946 176.533 174.700 -0.188 0.000 1.036 60 T CA 1.509 63.551 62.100 -0.096 0.000 1.148 60 T CB -0.422 68.400 68.868 -0.076 0.000 0.863 60 T HN 0.240 nan 8.240 nan 0.000 0.436 61 V N 1.028 120.738 119.914 -0.341 0.000 2.548 61 V HA -0.025 4.095 4.120 -0.000 0.000 0.249 61 V C 2.391 178.259 176.094 -0.377 0.000 1.055 61 V CA 0.838 62.822 62.300 -0.526 0.000 1.065 61 V CB -0.641 30.407 31.823 -1.291 0.000 0.681 61 V HN 0.259 nan 8.190 nan 0.000 0.462 62 L N 0.995 122.063 121.223 -0.258 0.000 2.017 62 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 62 L C 2.201 179.000 176.870 -0.118 0.000 1.073 62 L CA 2.413 57.234 54.840 -0.033 0.000 0.745 62 L CB -0.913 41.140 42.059 -0.010 0.000 0.894 62 L HN 0.496 nan 8.230 nan 0.000 0.432 63 D N -2.119 118.136 120.400 -0.243 0.000 2.178 63 D HA -0.190 4.450 4.640 -0.000 0.000 0.201 63 D C 2.336 178.590 176.300 -0.078 0.000 0.980 63 D CA 1.279 55.154 54.000 -0.208 0.000 0.842 63 D CB 0.075 40.754 40.800 -0.201 0.000 0.948 63 D HN 0.256 nan 8.370 nan 0.000 0.472 64 S N -1.127 114.541 115.700 -0.053 0.000 2.368 64 S HA -0.087 4.383 4.470 -0.000 0.000 0.224 64 S C 2.068 176.768 174.600 0.166 0.000 1.029 64 S CA 1.301 59.523 58.200 0.037 0.000 0.988 64 S CB -0.524 62.735 63.200 0.099 0.000 0.838 64 S HN 0.402 nan 8.310 nan 0.000 0.462 65 A N 0.125 123.036 122.820 0.151 0.000 1.898 65 A HA -0.092 4.228 4.320 -0.000 0.000 0.216 65 A C 2.496 180.177 177.584 0.161 0.000 1.181 65 A CA 1.600 53.763 52.037 0.210 0.000 0.620 65 A CB -1.333 17.791 19.000 0.207 0.000 0.819 65 A HN 0.698 nan 8.150 nan 0.000 0.442 66 C N -1.114 118.234 119.300 0.079 0.000 2.446 66 C HA 0.049 4.509 4.460 -0.000 0.000 0.277 66 C C 3.017 178.035 174.990 0.048 0.000 1.275 66 C CA 0.575 59.628 59.018 0.059 0.000 1.727 66 C CB -1.525 26.226 27.740 0.018 0.000 2.010 66 C HN 0.701 nan 8.230 nan 0.000 0.486 67 G N -1.101 107.684 108.800 -0.025 0.000 2.418 67 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.217 67 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.217 67 G C 1.276 176.098 174.900 -0.130 0.000 1.158 67 G CA 0.894 45.909 45.100 -0.141 0.000 0.771 67 G HN 0.520 nan 8.290 nan 0.000 0.545 68 Y N 1.127 121.502 120.300 0.124 0.000 2.373 68 Y HA 0.223 4.773 4.550 -0.000 0.000 0.293 68 Y C 3.007 179.050 175.900 0.238 0.000 1.129 68 Y CA 0.190 58.423 58.100 0.221 0.000 1.226 68 Y CB -0.354 38.234 38.460 0.214 0.000 1.000 68 Y HN 0.265 nan 8.280 nan 0.000 0.549 69 A N -0.093 122.895 122.820 0.280 0.000 1.902 69 A HA -0.093 4.227 4.320 -0.000 0.000 0.217 69 A C 2.433 180.118 177.584 0.169 0.000 1.181 69 A CA 1.765 53.920 52.037 0.196 0.000 0.623 69 A CB -1.050 18.032 19.000 0.137 0.000 0.818 69 A HN 0.359 nan 8.150 nan 0.000 0.443 70 A N -1.591 121.327 122.820 0.164 0.000 1.929 70 A HA 0.047 4.367 4.320 -0.000 0.000 0.216 70 A C 2.060 179.773 177.584 0.216 0.000 1.176 70 A CA 1.181 53.304 52.037 0.143 0.000 0.628 70 A CB -0.660 18.406 19.000 0.110 0.000 0.816 70 A HN 0.595 nan 8.150 nan 0.000 0.444 71 F N 1.760 121.765 119.950 0.091 0.000 2.134 71 F HA -0.242 4.285 4.527 -0.000 0.000 0.299 71 F C 2.755 178.666 175.800 0.185 0.000 1.097 71 F CA 1.712 59.793 58.000 0.136 0.000 1.264 71 F CB 0.044 39.161 39.000 0.194 0.000 1.001 71 F HN 0.369 nan 8.300 nan 0.000 0.479 72 S N 0.216 116.077 115.700 0.269 0.000 2.465 72 S HA -0.169 4.301 4.470 -0.000 0.000 0.241 72 S C 1.546 176.133 174.600 -0.022 0.000 1.000 72 S CA 1.293 59.581 58.200 0.147 0.000 0.964 72 S CB -0.800 62.496 63.200 0.159 0.000 0.763 72 S HN 0.523 nan 8.310 nan 0.000 0.512 73 L N -0.289 120.930 121.223 -0.006 0.000 2.616 73 L HA 0.378 4.718 4.340 -0.000 0.000 0.229 73 L C 1.039 177.910 176.870 0.001 0.000 1.110 73 L CA -0.167 54.652 54.840 -0.036 0.000 0.884 73 L CB -0.268 41.777 42.059 -0.024 0.000 1.115 73 L HN 0.285 nan 8.230 nan 0.000 0.481 74 M N -0.219 119.382 119.600 0.001 0.000 2.114 74 M HA 0.117 4.597 4.480 -0.000 0.000 0.293 74 M C 0.431 176.724 176.300 -0.012 0.000 1.201 74 M CA -0.184 55.113 55.300 -0.005 0.000 1.107 74 M CB 0.531 33.130 32.600 -0.002 0.000 1.405 74 M HN -0.147 nan 8.290 nan 0.000 0.486 75 E N 0.707 120.889 120.200 -0.029 0.000 2.409 75 E HA -0.058 4.292 4.350 -0.000 0.000 0.257 75 E C 0.611 177.097 176.600 -0.190 0.000 1.150 75 E CA 0.329 56.691 56.400 -0.063 0.000 0.942 75 E CB 0.634 30.299 29.700 -0.058 0.000 0.979 75 E HN 0.583 nan 8.360 nan 0.000 0.447 76 E N 1.106 121.071 120.200 -0.393 0.000 2.058 76 E HA -0.288 4.062 4.350 -0.000 0.000 0.194 76 E C 0.904 177.241 176.600 -0.438 0.000 0.997 76 E CA 1.779 57.673 56.400 -0.843 0.000 0.801 76 E CB 0.152 29.132 29.700 -1.200 0.000 0.746 76 E HN 0.514 nan 8.360 nan 0.000 0.450 77 E N 0.506 120.555 120.200 -0.252 0.000 2.285 77 E HA 0.106 4.456 4.350 -0.000 0.000 0.194 77 E C 0.350 176.926 176.600 -0.040 0.000 0.997 77 E CA 0.519 56.845 56.400 -0.124 0.000 0.845 77 E CB 0.050 29.698 29.700 -0.086 0.000 0.782 77 E HN 0.316 nan 8.360 nan 0.000 0.491 78 A N 1.107 123.905 122.820 -0.037 0.000 2.520 78 A HA 0.460 4.780 4.320 -0.000 0.000 0.235 78 A C 0.320 178.021 177.584 0.196 0.000 1.065 78 A CA 0.420 52.487 52.037 0.049 0.000 0.764 78 A CB 0.128 19.149 19.000 0.036 0.000 1.002 78 A HN 0.225 nan 8.150 nan 0.000 0.502 79 A N 1.125 124.078 122.820 0.223 0.000 2.354 79 A HA 0.708 5.028 4.320 -0.000 0.000 0.321 79 A C -0.371 177.352 177.584 0.232 0.000 1.125 79 A CA -0.391 51.826 52.037 0.300 0.000 0.799 79 A CB 1.340 20.417 19.000 0.128 0.000 1.293 79 A HN 1.953 nan 8.150 nan 0.000 0.452 80 V N 1.565 121.537 119.914 0.096 0.000 2.628 80 V HA 0.793 4.913 4.120 -0.000 0.000 0.306 80 V C -1.473 174.573 176.094 -0.080 0.000 1.045 80 V CA -0.645 61.670 62.300 0.024 0.000 0.905 80 V CB 1.494 33.315 31.823 -0.004 0.000 0.997 80 V HN 1.022 nan 8.190 nan 0.000 0.436 81 L N 4.904 126.105 121.223 -0.037 0.000 2.431 81 L HA 0.623 4.963 4.340 -0.000 0.000 0.266 81 L C -0.201 176.655 176.870 -0.025 0.000 0.978 81 L CA 0.135 54.948 54.840 -0.045 0.000 0.822 81 L CB 2.188 44.232 42.059 -0.024 0.000 1.310 81 L HN 0.780 nan 8.230 nan 0.000 0.409 82 T N 3.533 118.074 114.554 -0.022 0.000 2.761 82 T HA 0.350 4.700 4.350 -0.000 0.000 0.296 82 T C 1.022 175.722 174.700 0.001 0.000 0.934 82 T CA -0.167 61.943 62.100 0.018 0.000 1.091 82 T CB 0.480 69.394 68.868 0.076 0.000 0.896 82 T HN 0.467 nan 8.240 nan 0.000 0.515 83 V N 4.165 124.082 119.914 0.005 0.000 2.446 83 V HA 0.188 4.308 4.120 -0.000 0.000 0.244 83 V C 0.678 176.743 176.094 -0.048 0.000 1.039 83 V CA 1.368 63.657 62.300 -0.017 0.000 1.045 83 V CB -0.532 31.288 31.823 -0.004 0.000 0.681 83 V HN 1.012 nan 8.190 nan 0.000 0.459 84 E N -0.214 119.966 120.200 -0.033 0.000 2.403 84 E HA 0.528 4.878 4.350 -0.000 0.000 0.280 84 E C -1.096 175.516 176.600 0.019 0.000 1.101 84 E CA -0.896 55.440 56.400 -0.106 0.000 0.856 84 E CB 1.116 30.768 29.700 -0.080 0.000 1.303 84 E HN 0.119 nan 8.360 nan 0.000 0.441 85 F N -1.111 118.836 119.950 -0.005 0.000 2.678 85 F HA 0.800 5.327 4.527 -0.000 0.000 0.308 85 F C -1.544 174.250 175.800 -0.010 0.000 1.118 85 F CA -1.096 56.899 58.000 -0.008 0.000 0.959 85 F CB 1.706 40.703 39.000 -0.006 0.000 1.305 85 F HN 0.672 nan 8.300 nan 0.000 0.443 86 K N 2.318 122.923 120.400 0.342 0.000 2.378 86 K HA 0.806 5.125 4.320 -0.000 0.000 0.252 86 K C -2.305 174.365 176.600 0.116 0.000 0.931 86 K CA -0.917 55.491 56.287 0.201 0.000 0.794 86 K CB 2.533 35.080 32.500 0.077 0.000 1.181 86 K HN 0.940 nan 8.250 nan 0.000 0.425 87 V N 3.654 123.586 119.914 0.030 0.000 2.789 87 V HA 0.530 4.650 4.120 -0.000 0.000 0.311 87 V C -1.654 174.176 176.094 -0.441 0.000 1.073 87 V CA -0.718 61.438 62.300 -0.240 0.000 0.921 87 V CB 2.044 33.674 31.823 -0.320 0.000 1.009 87 V HN 0.941 nan 8.190 nan 0.000 0.426 88 N N 4.825 123.217 118.700 -0.514 0.000 2.372 88 N HA 0.493 5.233 4.740 -0.000 0.000 0.285 88 N C -1.649 173.491 175.510 -0.617 0.000 1.008 88 N CA -0.173 52.615 53.050 -0.437 0.000 0.880 88 N CB 1.822 40.188 38.487 -0.201 0.000 1.239 88 N HN 0.553 nan 8.380 nan 0.000 0.484 89 F N 2.587 122.530 119.950 -0.012 0.000 2.391 89 F HA 0.319 4.846 4.527 -0.000 0.000 0.359 89 F C 1.587 177.363 175.800 -0.039 0.000 1.122 89 F CA -0.597 57.387 58.000 -0.027 0.000 1.120 89 F CB 0.880 39.868 39.000 -0.019 0.000 1.142 89 F HN 0.321 nan 8.300 nan 0.000 0.483 90 L N 1.848 123.097 121.223 0.044 0.000 2.130 90 L HA 0.139 4.479 4.340 -0.000 0.000 0.200 90 L C 0.104 176.974 176.870 0.001 0.000 1.075 90 L CA 0.735 55.574 54.840 -0.002 0.000 0.768 90 L CB -0.237 41.789 42.059 -0.055 0.000 0.933 90 L HN 0.488 nan 8.230 nan 0.000 0.451 91 N N -1.310 117.386 118.700 -0.007 0.000 2.357 91 N HA 0.342 5.082 4.740 -0.000 0.000 0.284 91 N C -2.709 172.748 175.510 -0.087 0.000 1.236 91 N CA -1.375 51.643 53.050 -0.052 0.000 0.774 91 N CB 1.401 39.844 38.487 -0.072 0.000 1.534 91 N HN -0.158 nan 8.380 nan 0.000 0.478 92 P HA 0.031 nan 4.420 nan 0.000 0.266 92 P C -0.909 176.181 177.300 -0.350 0.000 1.195 92 P CA -0.111 62.727 63.100 -0.437 0.000 0.768 92 P CB 0.450 31.597 31.700 -0.922 0.000 0.838 93 A N 2.914 125.609 122.820 -0.208 0.000 3.063 93 A HA 0.140 4.460 4.320 -0.000 0.000 0.263 93 A C 0.718 178.475 177.584 0.288 0.000 1.736 93 A CA -0.343 51.748 52.037 0.091 0.000 1.408 93 A CB -1.083 17.950 19.000 0.054 0.000 1.108 93 A HN 0.630 nan 8.150 nan 0.000 0.621 94 E N 0.790 121.072 120.200 0.136 0.000 2.171 94 E HA 0.718 5.068 4.350 -0.000 0.000 0.271 94 E C 0.022 176.724 176.600 0.170 0.000 0.916 94 E CA -0.443 56.132 56.400 0.291 0.000 0.774 94 E CB 1.666 31.500 29.700 0.224 0.000 1.128 94 E HN 0.541 nan 8.360 nan 0.000 0.403 95 G N 2.502 111.367 108.800 0.108 0.000 2.321 95 G HA2 0.108 4.068 3.960 -0.000 0.000 0.298 95 G HA3 0.108 4.068 3.960 -0.000 0.000 0.298 95 G C -0.697 174.063 174.900 -0.234 0.000 1.385 95 G CA -0.488 44.499 45.100 -0.188 0.000 0.856 95 G HN 0.480 nan 8.290 nan 0.000 0.584 96 E N -0.908 119.164 120.200 -0.213 0.000 2.481 96 E HA 0.425 4.775 4.350 -0.000 0.000 0.198 96 E C 0.780 177.374 176.600 -0.011 0.000 1.027 96 E CA -0.071 56.299 56.400 -0.051 0.000 0.900 96 E CB 0.970 30.652 29.700 -0.031 0.000 0.993 96 E HN 0.436 nan 8.360 nan 0.000 0.482 97 R N 0.166 120.491 120.500 -0.292 0.000 2.604 97 R HA 0.546 4.886 4.340 -0.000 0.000 0.270 97 R C -2.023 174.027 176.300 -0.417 0.000 1.052 97 R CA -0.572 55.422 56.100 -0.176 0.000 0.902 97 R CB 0.859 31.051 30.300 -0.179 0.000 1.233 97 R HN -0.037 nan 8.270 nan 0.000 0.455 98 F N 1.562 121.654 119.950 0.237 0.000 2.588 98 F HA 0.860 5.387 4.527 -0.000 0.000 0.310 98 F C -0.167 175.648 175.800 0.025 0.000 1.082 98 F CA -0.718 57.376 58.000 0.157 0.000 0.929 98 F CB 2.673 41.723 39.000 0.084 0.000 1.254 98 F HN 0.650 nan 8.300 nan 0.000 0.455 99 A N 1.700 124.533 122.820 0.023 0.000 2.401 99 A HA 0.896 5.216 4.320 -0.000 0.000 0.310 99 A C -1.846 175.507 177.584 -0.385 0.000 1.075 99 A CA -0.556 51.489 52.037 0.015 0.000 0.746 99 A CB 0.823 19.970 19.000 0.245 0.000 1.277 99 A HN 0.590 nan 8.150 nan 0.000 0.425 100 F N 1.094 121.214 119.950 0.284 0.000 2.577 100 F HA 0.476 5.003 4.527 -0.000 0.000 0.344 100 F C 0.377 176.295 175.800 0.198 0.000 1.145 100 F CA -0.303 57.833 58.000 0.227 0.000 0.996 100 F CB 1.962 41.062 39.000 0.166 0.000 1.248 100 F HN 0.505 nan 8.300 nan 0.000 0.447 101 R N 2.320 123.012 120.500 0.320 0.000 2.265 101 R HA 0.827 5.167 4.340 -0.000 0.000 0.328 101 R C -0.513 175.902 176.300 0.192 0.000 0.969 101 R CA -0.625 55.619 56.100 0.240 0.000 0.832 101 R CB 1.605 32.042 30.300 0.229 0.000 1.139 101 R HN 0.662 nan 8.270 nan 0.000 0.457 102 A N 2.875 125.791 122.820 0.161 0.000 2.356 102 A HA 0.613 4.933 4.320 -0.000 0.000 0.323 102 A C -0.881 176.763 177.584 0.101 0.000 1.119 102 A CA -0.751 51.360 52.037 0.124 0.000 0.790 102 A CB 1.179 20.255 19.000 0.127 0.000 1.273 102 A HN 0.833 nan 8.150 nan 0.000 0.452 103 E N 0.341 120.589 120.200 0.078 0.000 2.335 103 E HA 0.513 4.863 4.350 -0.000 0.000 0.280 103 E C -1.627 175.004 176.600 0.051 0.000 0.918 103 E CA -0.885 55.552 56.400 0.062 0.000 0.765 103 E CB 1.484 31.215 29.700 0.052 0.000 1.218 103 E HN 0.305 nan 8.360 nan 0.000 0.425 104 V N 3.496 123.437 119.914 0.044 0.000 2.572 104 V HA -0.020 4.100 4.120 -0.000 0.000 0.291 104 V C 0.984 177.095 176.094 0.028 0.000 1.039 104 V CA -0.022 62.300 62.300 0.038 0.000 1.055 104 V CB 1.180 33.022 31.823 0.032 0.000 0.969 104 V HN 0.772 nan 8.190 nan 0.000 0.482 105 V N 3.792 123.722 119.914 0.027 0.000 2.599 105 V HA 0.123 4.243 4.120 -0.000 0.000 0.245 105 V C 0.807 176.912 176.094 0.017 0.000 1.046 105 V CA 1.092 63.404 62.300 0.021 0.000 1.065 105 V CB -0.128 31.708 31.823 0.021 0.000 0.703 105 V HN 0.872 nan 8.190 nan 0.000 0.464 106 K N 1.471 121.883 120.400 0.019 0.000 2.695 106 K HA 0.269 4.589 4.320 -0.000 0.000 0.255 106 K C -2.980 173.631 176.600 0.019 0.000 1.016 106 K CA -1.343 54.953 56.287 0.016 0.000 0.928 106 K CB 2.442 34.951 32.500 0.015 0.000 1.235 106 K HN 0.008 nan 8.250 nan 0.000 0.467 107 P HA 0.162 nan 4.420 nan 0.000 0.219 107 P C 0.103 177.413 177.300 0.016 0.000 1.832 107 P CA -0.054 63.057 63.100 0.017 0.000 1.014 107 P CB 0.619 32.325 31.700 0.009 0.000 1.939 108 G N 1.973 110.784 108.800 0.018 0.000 2.580 108 G HA2 0.102 4.062 3.960 -0.000 0.000 0.278 108 G HA3 0.102 4.062 3.960 -0.000 0.000 0.278 108 G C 1.160 176.070 174.900 0.018 0.000 1.212 108 G CA -0.650 44.459 45.100 0.016 0.000 0.939 108 G HN 0.171 nan 8.290 nan 0.000 0.513 109 R N -0.973 119.536 120.500 0.015 0.000 2.115 109 R HA -0.113 4.227 4.340 -0.000 0.000 0.239 109 R C 2.312 178.624 176.300 0.020 0.000 1.133 109 R CA 2.153 58.263 56.100 0.016 0.000 0.935 109 R CB -0.736 29.571 30.300 0.012 0.000 0.853 109 R HN 0.487 nan 8.270 nan 0.000 0.433 110 T N 0.003 114.568 114.554 0.019 0.000 3.056 110 T HA 0.176 4.526 4.350 -0.000 0.000 0.241 110 T C 0.030 174.745 174.700 0.025 0.000 1.006 110 T CA 0.140 62.252 62.100 0.021 0.000 1.115 110 T CB 0.289 69.165 68.868 0.015 0.000 0.939 110 T HN -0.156 nan 8.240 nan 0.000 0.462 111 L N 1.597 122.834 121.223 0.022 0.000 2.329 111 L HA 0.552 4.892 4.340 -0.000 0.000 0.279 111 L C -0.179 176.708 176.870 0.028 0.000 1.014 111 L CA -0.122 54.733 54.840 0.025 0.000 0.814 111 L CB 1.855 43.925 42.059 0.019 0.000 1.257 111 L HN -0.014 nan 8.230 nan 0.000 0.424 112 T N 2.118 116.693 114.554 0.034 0.000 2.876 112 T HA 0.694 5.044 4.350 -0.000 0.000 0.289 112 T C -0.853 173.870 174.700 0.038 0.000 1.014 112 T CA -0.456 61.666 62.100 0.037 0.000 0.986 112 T CB 1.923 70.820 68.868 0.048 0.000 1.021 112 T HN 0.181 nan 8.240 nan 0.000 0.458 113 V N 2.286 122.221 119.914 0.034 0.000 2.459 113 V HA 0.872 4.992 4.120 -0.000 0.000 0.295 113 V C 0.026 176.142 176.094 0.037 0.000 1.029 113 V CA -0.668 61.653 62.300 0.035 0.000 0.874 113 V CB 1.230 33.069 31.823 0.028 0.000 0.985 113 V HN 1.106 nan 8.190 nan 0.000 0.438 114 A N 3.185 126.030 122.820 0.042 0.000 2.469 114 A HA 0.942 5.262 4.320 -0.000 0.000 0.299 114 A C -0.439 177.167 177.584 0.036 0.000 1.098 114 A CA -0.590 51.473 52.037 0.043 0.000 0.737 114 A CB 2.350 21.381 19.000 0.052 0.000 1.312 114 A HN 0.723 nan 8.150 nan 0.000 0.414 115 T N -0.842 113.733 114.554 0.034 0.000 2.906 115 T HA 0.810 5.160 4.350 -0.000 0.000 0.295 115 T C -0.845 173.874 174.700 0.032 0.000 1.075 115 T CA 0.281 62.395 62.100 0.023 0.000 1.005 115 T CB 1.507 70.386 68.868 0.017 0.000 1.136 115 T HN 2.243 nan 8.240 nan 0.000 0.498 116 A N 1.720 124.549 122.820 0.016 0.000 2.612 116 A HA 0.746 5.066 4.320 -0.000 0.000 0.293 116 A C -0.826 176.760 177.584 0.003 0.000 1.075 116 A CA -0.727 51.335 52.037 0.042 0.000 0.680 116 A CB 1.687 20.726 19.000 0.064 0.000 1.279 116 A HN 0.785 nan 8.150 nan 0.000 0.411 117 T N 0.956 115.522 114.554 0.020 0.000 2.861 117 T HA 0.722 5.072 4.350 -0.000 0.000 0.287 117 T C -0.213 174.386 174.700 -0.169 0.000 1.003 117 T CA 0.187 62.197 62.100 -0.150 0.000 0.977 117 T CB 1.699 70.407 68.868 -0.266 0.000 0.996 117 T HN 1.565 nan 8.240 nan 0.000 0.448 118 A N 2.663 125.313 122.820 -0.284 0.000 2.317 118 A HA 0.819 5.139 4.320 -0.000 0.000 0.327 118 A C -1.505 175.806 177.584 -0.455 0.000 1.178 118 A CA -0.569 51.305 52.037 -0.271 0.000 0.817 118 A CB 0.437 19.407 19.000 -0.051 0.000 1.189 118 A HN 0.790 nan 8.150 nan 0.000 0.489 119 Y N 0.297 120.474 120.300 -0.205 0.000 2.499 119 Y HA 0.641 5.191 4.550 -0.000 0.000 0.347 119 Y C 0.446 176.279 175.900 -0.111 0.000 0.987 119 Y CA -0.462 57.538 58.100 -0.166 0.000 1.044 119 Y CB 2.326 40.657 38.460 -0.215 0.000 1.245 119 Y HN 0.862 nan 8.280 nan 0.000 0.461 120 A N 2.282 125.074 122.820 -0.046 0.000 2.350 120 A HA 0.828 5.148 4.320 -0.000 0.000 0.324 120 A C -1.796 175.542 177.584 -0.409 0.000 1.118 120 A CA -0.574 51.368 52.037 -0.158 0.000 0.783 120 A CB 0.423 19.425 19.000 0.003 0.000 1.236 120 A HN 0.558 nan 8.150 nan 0.000 0.457 121 F N 1.582 121.326 119.950 -0.344 0.000 2.375 121 F HA 0.542 5.069 4.527 -0.000 0.000 0.361 121 F C 1.014 176.679 175.800 -0.225 0.000 1.117 121 F CA -0.306 57.561 58.000 -0.222 0.000 1.037 121 F CB 1.921 40.803 39.000 -0.195 0.000 1.192 121 F HN 0.863 nan 8.300 nan 0.000 0.452 122 R N 1.079 121.547 120.500 -0.053 0.000 1.758 122 R HA 0.216 4.556 4.340 -0.000 0.000 0.141 122 R C -0.004 176.286 176.300 -0.017 0.000 2.075 122 R CA 0.001 56.071 56.100 -0.050 0.000 1.687 122 R CB 0.100 30.367 30.300 -0.056 0.000 1.239 122 R HN 0.419 nan 8.270 nan 0.000 0.477 123 D N 0.421 120.811 120.400 -0.016 0.000 3.134 123 D HA 0.175 4.815 4.640 -0.000 0.000 0.248 123 D C -0.010 176.295 176.300 0.008 0.000 1.273 123 D CA 0.668 54.665 54.000 -0.005 0.000 0.904 123 D CB 0.578 41.373 40.800 -0.010 0.000 1.089 123 D HN 0.796 nan 8.370 nan 0.000 0.478 124 G N 1.470 110.292 108.800 0.037 0.000 2.155 124 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.257 124 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.257 124 G C 0.123 175.055 174.900 0.052 0.000 0.983 124 G CA -0.085 45.056 45.100 0.068 0.000 0.676 124 G HN 0.436 nan 8.290 nan 0.000 0.528 125 E N 0.313 120.510 120.200 -0.004 0.000 2.151 125 E HA 0.449 4.799 4.350 -0.000 0.000 0.275 125 E C -0.191 176.284 176.600 -0.209 0.000 0.936 125 E CA -0.593 55.764 56.400 -0.073 0.000 0.777 125 E CB 1.646 31.307 29.700 -0.065 0.000 1.108 125 E HN 0.420 nan 8.360 nan 0.000 0.401 126 E N 3.990 124.009 120.200 -0.301 0.000 2.174 126 E HA 0.260 4.610 4.350 -0.000 0.000 0.282 126 E C -0.839 175.590 176.600 -0.284 0.000 0.992 126 E CA -0.483 55.573 56.400 -0.574 0.000 0.803 126 E CB 0.727 30.031 29.700 -0.661 0.000 1.090 126 E HN 0.374 nan 8.360 nan 0.000 0.396 127 R N 2.250 122.608 120.500 -0.236 0.000 2.673 127 R HA 0.513 4.853 4.340 -0.000 0.000 0.281 127 R C -1.135 175.135 176.300 -0.051 0.000 0.991 127 R CA -0.974 55.071 56.100 -0.092 0.000 0.896 127 R CB 2.020 32.258 30.300 -0.103 0.000 1.201 127 R HN 0.517 nan 8.270 nan 0.000 0.457 128 A N 2.824 125.595 122.820 -0.082 0.000 2.409 128 A HA 0.331 4.651 4.320 -0.000 0.000 0.262 128 A C 1.023 178.489 177.584 -0.198 0.000 1.113 128 A CA -0.433 51.417 52.037 -0.312 0.000 0.790 128 A CB -0.181 18.613 19.000 -0.343 0.000 1.046 128 A HN 0.931 nan 8.150 nan 0.000 0.496 129 I N -1.022 119.432 120.570 -0.193 0.000 4.139 129 I HA 0.630 4.800 4.170 -0.000 0.000 0.320 129 I C 0.556 176.655 176.117 -0.030 0.000 1.290 129 I CA 0.417 61.679 61.300 -0.063 0.000 1.253 129 I CB 0.316 38.333 38.000 0.027 0.000 1.122 129 I HN 0.582 nan 8.210 nan 0.000 0.421 130 A N 0.393 123.141 122.820 -0.121 0.000 2.605 130 A HA 0.718 5.038 4.320 -0.000 0.000 0.294 130 A C -0.816 176.642 177.584 -0.210 0.000 1.062 130 A CA -0.304 51.640 52.037 -0.155 0.000 0.682 130 A CB 1.613 20.567 19.000 -0.076 0.000 1.278 130 A HN 0.075 nan 8.150 nan 0.000 0.410 131 T N 1.122 115.536 114.554 -0.233 0.000 2.893 131 T HA 0.700 5.050 4.350 -0.000 0.000 0.293 131 T C -0.839 173.754 174.700 -0.178 0.000 1.027 131 T CA -0.338 61.656 62.100 -0.178 0.000 0.988 131 T CB 0.871 69.653 68.868 -0.144 0.000 1.043 131 T HN 1.063 nan 8.240 nan 0.000 0.461 132 M N 3.070 122.597 119.600 -0.122 0.000 2.501 132 M HA 0.645 5.125 4.480 -0.000 0.000 0.293 132 M C -1.568 174.705 176.300 -0.045 0.000 1.192 132 M CA -0.345 54.889 55.300 -0.109 0.000 0.886 132 M CB 2.410 34.910 32.600 -0.167 0.000 1.710 132 M HN 0.592 nan 8.290 nan 0.000 0.457 133 T N 2.788 117.339 114.554 -0.005 0.000 2.879 133 T HA 0.839 5.189 4.350 -0.000 0.000 0.290 133 T C -1.245 173.500 174.700 0.076 0.000 0.993 133 T CA -0.585 61.530 62.100 0.026 0.000 0.975 133 T CB 1.565 70.446 68.868 0.022 0.000 0.981 133 T HN 0.753 nan 8.240 nan 0.000 0.439 134 A N 2.325 125.191 122.820 0.077 0.000 2.469 134 A HA 0.887 5.207 4.320 -0.000 0.000 0.299 134 A C -0.396 177.240 177.584 0.086 0.000 1.098 134 A CA -0.825 51.288 52.037 0.126 0.000 0.737 134 A CB 1.558 20.642 19.000 0.139 0.000 1.312 134 A HN 0.635 nan 8.150 nan 0.000 0.414 135 T N 1.779 116.384 114.554 0.086 0.000 2.786 135 T HA 0.597 4.947 4.350 -0.000 0.000 0.283 135 T C -0.598 174.132 174.700 0.050 0.000 0.992 135 T CA -0.039 62.093 62.100 0.054 0.000 0.954 135 T CB 0.304 69.194 68.868 0.036 0.000 0.934 135 T HN 0.447 nan 8.240 nan 0.000 0.440 136 L N 3.093 124.342 121.223 0.043 0.000 2.342 136 L HA 0.715 5.055 4.340 -0.000 0.000 0.271 136 L C -0.299 176.591 176.870 0.034 0.000 1.008 136 L CA -0.936 53.927 54.840 0.037 0.000 0.818 136 L CB 2.138 44.222 42.059 0.041 0.000 1.296 136 L HN 0.473 nan 8.230 nan 0.000 0.427 137 M N 1.852 121.469 119.600 0.028 0.000 2.465 137 M HA 0.726 5.206 4.480 -0.000 0.000 0.316 137 M C -0.919 175.407 176.300 0.043 0.000 1.121 137 M CA -0.513 54.805 55.300 0.030 0.000 0.934 137 M CB 2.066 34.676 32.600 0.017 0.000 1.692 137 M HN 0.711 nan 8.290 nan 0.000 0.444 138 A N 5.514 128.364 122.820 0.050 0.000 2.301 138 A HA 0.654 4.974 4.320 -0.000 0.000 0.298 138 A C -1.124 176.490 177.584 0.051 0.000 1.185 138 A CA -0.617 51.461 52.037 0.068 0.000 0.830 138 A CB 0.138 19.176 19.000 0.062 0.000 1.112 138 A HN 0.893 nan 8.150 nan 0.000 0.508 139 L N 3.670 124.930 121.223 0.060 0.000 2.282 139 L HA 0.402 4.742 4.340 -0.000 0.000 0.288 139 L C -0.266 176.629 176.870 0.042 0.000 1.033 139 L CA -0.350 54.515 54.840 0.042 0.000 0.807 139 L CB 1.270 43.352 42.059 0.038 0.000 1.209 139 L HN 0.572 nan 8.230 nan 0.000 0.423 140 I N 3.497 124.082 120.570 0.025 0.000 2.517 140 I HA 0.275 4.445 4.170 -0.000 0.000 0.285 140 I C 1.192 177.316 176.117 0.012 0.000 1.106 140 I CA 0.519 61.827 61.300 0.014 0.000 1.402 140 I CB 0.369 38.373 38.000 0.006 0.000 1.399 140 I HN 0.894 nan 8.210 nan 0.000 0.535 141 G N 0.000 108.804 108.800 0.007 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 45.103 45.100 0.005 0.000 0.502 141 G HN 0.000 nan 8.290 nan 0.000 0.925