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 3p2s_1_A DATA FIRST_RESID 5 DATA SEQUENCE MRVGERFTHD FVVPPHKTVR HLYPESPEFA EFPEVFATGF MVGLMEWACV DATA SEQUENCE RAMAPYLEPG EGSLGTAICV THTAATPPGL TVTVTAELRS VEGRRLSWRV DATA SEQUENCE SAHDGVDEIG SGTHERAVIH LEKFNAKVRQ KTP 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 5 M HA 0.000 nan 4.480 nan 0.000 0.227 5 M C 0.000 176.093 176.300 -0.345 0.000 1.140 5 M CA 0.000 54.846 55.300 -0.756 0.000 0.988 5 M CB 0.000 32.138 32.600 -0.770 0.000 1.302 6 R N 2.012 122.375 120.500 -0.229 0.000 2.294 6 R HA 0.586 4.926 4.340 0.000 0.000 0.319 6 R C -1.093 175.118 176.300 -0.149 0.000 0.984 6 R CA -0.413 55.603 56.100 -0.139 0.000 0.861 6 R CB 1.476 31.740 30.300 -0.061 0.000 1.104 6 R HN 0.676 nan 8.270 nan 0.000 0.451 7 V N 4.252 124.075 119.914 -0.153 0.000 2.644 7 V HA 0.025 4.145 4.120 0.000 0.000 0.305 7 V C 1.571 177.612 176.094 -0.088 0.000 1.053 7 V CA 2.070 64.281 62.300 -0.148 0.000 1.186 7 V CB 0.936 32.684 31.823 -0.125 0.000 0.895 7 V HN 1.148 nan 8.190 nan 0.000 0.490 8 G N 3.228 111.985 108.800 -0.072 0.000 2.254 8 G HA2 -0.184 3.776 3.960 0.000 0.000 0.225 8 G HA3 -0.184 3.776 3.960 0.000 0.000 0.225 8 G C 0.123 175.034 174.900 0.018 0.000 1.003 8 G CA 0.012 45.101 45.100 -0.019 0.000 0.622 8 G HN 0.653 nan 8.290 nan 0.000 0.507 9 E N 1.379 121.586 120.200 0.012 0.000 2.529 9 E HA 0.275 4.625 4.350 0.000 0.000 0.259 9 E C 0.548 177.250 176.600 0.170 0.000 0.966 9 E CA 0.581 57.031 56.400 0.084 0.000 0.937 9 E CB 0.425 30.173 29.700 0.080 0.000 0.923 9 E HN 0.492 nan 8.360 nan 0.000 0.468 10 R N 1.928 122.538 120.500 0.184 0.000 2.711 10 R HA 0.520 4.860 4.340 0.000 0.000 0.284 10 R C -0.834 175.627 176.300 0.269 0.000 0.968 10 R CA -0.763 55.465 56.100 0.213 0.000 0.924 10 R CB 1.433 31.804 30.300 0.118 0.000 1.162 10 R HN 0.366 nan 8.270 nan 0.000 0.465 11 F N 0.437 120.430 119.950 0.072 0.000 2.556 11 F HA 0.499 5.026 4.527 0.000 0.000 0.314 11 F C -1.129 174.622 175.800 -0.083 0.000 1.106 11 F CA -0.340 57.649 58.000 -0.018 0.000 0.911 11 F CB 2.428 41.386 39.000 -0.071 0.000 1.190 11 F HN 0.332 nan 8.300 nan 0.000 0.448 12 T N 5.355 119.272 114.554 -1.062 0.000 2.824 12 T HA 0.421 4.771 4.350 0.000 0.000 0.282 12 T C -1.238 172.782 174.700 -1.133 0.000 0.993 12 T CA -0.543 61.050 62.100 -0.845 0.000 0.967 12 T CB 0.907 69.542 68.868 -0.389 0.000 0.960 12 T HN 0.747 nan 8.240 nan 0.000 0.441 13 H N 0.356 118.968 119.070 -0.764 0.000 2.768 13 H HA 0.672 5.228 4.556 0.000 0.000 0.371 13 H C -1.487 173.684 175.328 -0.262 0.000 1.151 13 H CA -1.268 54.487 56.048 -0.488 0.000 1.165 13 H CB 1.860 31.375 29.762 -0.412 0.000 1.722 13 H HN 0.326 nan 8.280 nan 0.000 0.543 14 D N 2.101 122.448 120.400 -0.089 0.000 2.163 14 D HA 0.242 4.882 4.640 0.000 0.000 0.248 14 D C -1.191 175.055 176.300 -0.089 0.000 1.035 14 D CA -0.245 53.703 54.000 -0.087 0.000 0.872 14 D CB 2.522 43.273 40.800 -0.082 0.000 1.183 14 D HN 0.389 nan 8.370 nan 0.000 0.445 15 F N 1.586 121.387 119.950 -0.247 0.000 2.730 15 F HA 0.185 4.712 4.527 0.000 0.000 0.335 15 F C -1.151 174.505 175.800 -0.240 0.000 1.212 15 F CA -0.769 57.074 58.000 -0.262 0.000 1.016 15 F CB 1.098 39.921 39.000 -0.294 0.000 1.290 15 F HN 0.015 nan 8.300 nan 0.000 0.495 16 V N 6.541 126.050 119.914 -0.675 0.000 2.446 16 V HA 0.112 4.232 4.120 0.000 0.000 0.276 16 V C 0.204 175.703 176.094 -0.991 0.000 1.030 16 V CA -0.489 61.434 62.300 -0.628 0.000 1.033 16 V CB 0.639 32.208 31.823 -0.423 0.000 0.993 16 V HN 0.509 nan 8.190 nan 0.000 0.477 17 V N 9.687 129.164 119.914 -0.729 0.000 2.450 17 V HA 0.152 4.272 4.120 0.000 0.000 0.281 17 V C -1.461 174.333 176.094 -0.500 0.000 1.019 17 V CA -0.766 61.128 62.300 -0.676 0.000 1.062 17 V CB 0.672 32.162 31.823 -0.556 0.000 0.979 17 V HN 0.782 nan 8.190 nan 0.000 0.477 18 P HA 0.375 nan 4.420 nan 0.000 0.283 18 P C -2.409 174.656 177.300 -0.391 0.000 1.278 18 P CA -2.224 60.613 63.100 -0.438 0.000 0.834 18 P CB 1.097 32.460 31.700 -0.562 0.000 1.150 19 P HA -0.169 nan 4.420 nan 0.000 0.217 19 P C 0.970 178.073 177.300 -0.330 0.000 1.148 19 P CA 1.831 64.842 63.100 -0.148 0.000 0.828 19 P CB -0.713 30.969 31.700 -0.029 0.000 0.783 20 H N -2.858 115.922 119.070 -0.483 0.000 2.536 20 H HA 0.251 4.807 4.556 0.000 0.000 0.276 20 H C 0.766 175.724 175.328 -0.616 0.000 1.019 20 H CA 0.121 55.581 56.048 -0.980 0.000 1.159 20 H CB -0.327 29.102 29.762 -0.554 0.000 1.373 20 H HN -0.100 nan 8.280 nan 0.000 0.584 21 K N 1.426 121.483 120.400 -0.570 0.000 2.514 21 K HA 0.108 4.428 4.320 0.000 0.000 0.207 21 K C 0.230 176.889 176.600 0.097 0.000 1.035 21 K CA 0.214 56.145 56.287 -0.593 0.000 1.113 21 K CB 0.608 32.886 32.500 -0.369 0.000 0.846 21 K HN 0.554 nan 8.250 nan 0.000 0.491 22 T N -3.177 111.527 114.554 0.251 0.000 2.824 22 T HA 0.189 4.539 4.350 0.000 0.000 0.277 22 T C 1.757 176.746 174.700 0.483 0.000 0.975 22 T CA -0.709 61.630 62.100 0.398 0.000 0.966 22 T CB 1.241 70.317 68.868 0.347 0.000 1.054 22 T HN -0.192 nan 8.240 nan 0.000 0.533 23 V N 1.916 122.026 119.914 0.326 0.000 2.282 23 V HA -0.260 3.860 4.120 0.000 0.000 0.249 23 V C 3.026 179.259 176.094 0.232 0.000 1.057 23 V CA 2.590 64.972 62.300 0.136 0.000 1.032 23 V CB -1.182 30.578 31.823 -0.105 0.000 0.645 23 V HN 0.981 nan 8.190 nan 0.000 0.447 24 R N -0.387 120.276 120.500 0.271 0.000 2.193 24 R HA -0.177 4.163 4.340 0.000 0.000 0.229 24 R C 1.916 178.303 176.300 0.145 0.000 1.110 24 R CA 2.067 58.296 56.100 0.215 0.000 0.988 24 R CB -0.653 29.715 30.300 0.112 0.000 0.871 24 R HN 0.572 nan 8.270 nan 0.000 0.458 25 H N -0.127 119.128 119.070 0.308 0.000 2.512 25 H HA 0.055 4.611 4.556 0.000 0.000 0.279 25 H C 1.639 177.186 175.328 0.365 0.000 0.999 25 H CA 0.878 57.122 56.048 0.326 0.000 1.283 25 H CB 0.283 30.246 29.762 0.336 0.000 1.421 25 H HN 0.071 nan 8.280 nan 0.000 0.554 26 L N -0.516 120.979 121.223 0.452 0.000 2.027 26 L HA -0.088 4.252 4.340 0.000 0.000 0.206 26 L C -0.196 176.620 176.870 -0.090 0.000 1.074 26 L CA 1.673 56.543 54.840 0.051 0.000 0.745 26 L CB 0.050 42.046 42.059 -0.105 0.000 0.898 26 L HN 0.176 nan 8.230 nan 0.000 0.433 27 Y N -1.007 119.422 120.300 0.216 0.000 2.705 27 Y HA 0.312 4.862 4.550 0.000 0.000 0.355 27 Y C -1.778 174.186 175.900 0.106 0.000 1.039 27 Y CA -1.924 56.248 58.100 0.120 0.000 1.233 27 Y CB 0.643 39.108 38.460 0.009 0.000 1.103 27 Y HN 0.074 nan 8.280 nan 0.000 0.624 28 P HA -0.162 nan 4.420 nan 0.000 0.218 28 P C 0.916 178.263 177.300 0.078 0.000 1.148 28 P CA 1.440 64.590 63.100 0.084 0.000 0.822 28 P CB 0.492 32.212 31.700 0.035 0.000 0.784 29 E N -0.318 119.932 120.200 0.083 0.000 2.219 29 E HA -0.113 4.237 4.350 0.000 0.000 0.198 29 E C 0.965 177.574 176.600 0.015 0.000 0.998 29 E CA 0.832 57.266 56.400 0.056 0.000 0.818 29 E CB -0.818 28.932 29.700 0.084 0.000 0.741 29 E HN 0.108 nan 8.360 nan 0.000 0.477 30 S N 0.965 116.662 115.700 -0.004 0.000 2.416 30 S HA 0.117 4.587 4.470 0.000 0.000 0.302 30 S C -1.869 172.711 174.600 -0.033 0.000 1.120 30 S CA -1.730 56.385 58.200 -0.141 0.000 1.067 30 S CB 0.569 63.460 63.200 -0.515 0.000 1.057 30 S HN -0.172 nan 8.310 nan 0.000 0.518 31 P HA -0.140 nan 4.420 nan 0.000 0.217 31 P C 0.904 178.235 177.300 0.051 0.000 1.148 31 P CA 1.228 64.338 63.100 0.017 0.000 0.834 31 P CB 0.154 31.854 31.700 -0.001 0.000 0.783 32 E N -1.420 118.791 120.200 0.018 0.000 2.051 32 E HA -0.144 4.206 4.350 0.000 0.000 0.192 32 E C 1.689 178.468 176.600 0.300 0.000 0.991 32 E CA 1.142 57.600 56.400 0.096 0.000 0.799 32 E CB -0.879 28.822 29.700 0.001 0.000 0.748 32 E HN 0.217 nan 8.360 nan 0.000 0.449 33 F N 0.321 120.289 119.950 0.031 0.000 2.456 33 F HA 0.205 4.732 4.527 0.000 0.000 0.298 33 F C 2.140 178.016 175.800 0.126 0.000 1.104 33 F CA 0.293 58.327 58.000 0.057 0.000 1.435 33 F CB -1.060 37.964 39.000 0.041 0.000 1.078 33 F HN 0.014 nan 8.300 nan 0.000 0.546 34 A N 0.235 123.221 122.820 0.277 0.000 1.940 34 A HA -0.227 4.093 4.320 0.000 0.000 0.219 34 A C 2.307 179.994 177.584 0.173 0.000 1.176 34 A CA 1.722 53.867 52.037 0.180 0.000 0.631 34 A CB -0.797 18.271 19.000 0.113 0.000 0.814 34 A HN 0.422 nan 8.150 nan 0.000 0.446 35 E N -1.143 119.173 120.200 0.193 0.000 2.118 35 E HA -0.194 4.156 4.350 0.000 0.000 0.195 35 E C 0.186 176.890 176.600 0.173 0.000 0.992 35 E CA 0.346 56.845 56.400 0.165 0.000 0.804 35 E CB -0.218 29.590 29.700 0.180 0.000 0.741 35 E HN 0.408 nan 8.360 nan 0.000 0.458 36 F N 2.047 122.036 119.950 0.064 0.000 2.506 36 F HA 0.183 4.710 4.527 0.000 0.000 0.351 36 F C -1.802 174.015 175.800 0.028 0.000 1.136 36 F CA -2.263 55.754 58.000 0.028 0.000 1.298 36 F CB 0.265 39.251 39.000 -0.023 0.000 1.145 36 F HN -0.072 nan 8.300 nan 0.000 0.593 37 P HA -0.072 nan 4.420 nan 0.000 0.266 37 P C -0.883 176.390 177.300 -0.046 0.000 1.193 37 P CA 0.275 63.172 63.100 -0.338 0.000 0.770 37 P CB 0.367 31.734 31.700 -0.554 0.000 0.836 38 E N 1.742 121.952 120.200 0.016 0.000 1.802 38 E HA 0.154 4.504 4.350 0.000 0.000 0.265 38 E C -0.118 176.553 176.600 0.119 0.000 1.168 38 E CA 0.046 56.509 56.400 0.104 0.000 1.033 38 E CB -0.291 29.460 29.700 0.085 0.000 1.095 38 E HN 0.197 nan 8.360 nan 0.000 0.436 39 V N -0.702 119.328 119.914 0.192 0.000 2.914 39 V HA 0.453 4.573 4.120 0.000 0.000 0.314 39 V C 0.005 176.304 176.094 0.341 0.000 1.084 39 V CA -1.359 61.077 62.300 0.227 0.000 0.963 39 V CB 1.584 33.524 31.823 0.195 0.000 1.025 39 V HN 0.201 nan 8.190 nan 0.000 0.432 40 F N 3.543 123.596 119.950 0.172 0.000 2.549 40 F HA 0.465 4.992 4.527 0.000 0.000 0.400 40 F C 0.971 176.958 175.800 0.311 0.000 1.011 40 F CA 0.266 58.403 58.000 0.228 0.000 1.148 40 F CB -0.221 38.905 39.000 0.210 0.000 0.993 40 F HN 1.015 nan 8.300 nan 0.000 0.540 41 A N 5.214 128.144 122.820 0.184 0.000 2.462 41 A HA 0.241 4.561 4.320 0.000 0.000 0.243 41 A C 1.375 178.866 177.584 -0.156 0.000 1.076 41 A CA 0.243 52.305 52.037 0.041 0.000 0.773 41 A CB 0.066 19.108 19.000 0.070 0.000 1.010 41 A HN 0.905 nan 8.150 nan 0.000 0.493 42 T N 2.620 117.161 114.554 -0.021 0.000 2.699 42 T HA -0.163 4.187 4.350 0.000 0.000 0.268 42 T C 2.066 176.638 174.700 -0.213 0.000 1.036 42 T CA 2.232 64.304 62.100 -0.047 0.000 1.147 42 T CB -0.447 68.479 68.868 0.097 0.000 0.862 42 T HN 0.936 nan 8.240 nan 0.000 0.446 43 G N 0.434 109.104 108.800 -0.217 0.000 2.422 43 G HA2 -0.150 3.810 3.960 0.000 0.000 0.218 43 G HA3 -0.150 3.810 3.960 0.000 0.000 0.218 43 G C 1.217 175.926 174.900 -0.317 0.000 1.146 43 G CA 0.406 45.349 45.100 -0.262 0.000 0.769 43 G HN 0.430 nan 8.290 nan 0.000 0.547 44 F N 0.112 119.895 119.950 -0.280 0.000 2.186 44 F HA 0.158 4.685 4.527 0.000 0.000 0.299 44 F C 2.682 178.183 175.800 -0.499 0.000 1.090 44 F CA 1.013 58.803 58.000 -0.349 0.000 1.307 44 F CB -0.395 38.392 39.000 -0.354 0.000 1.019 44 F HN 0.089 nan 8.300 nan 0.000 0.489 45 M N -0.459 118.766 119.600 -0.626 0.000 2.117 45 M HA -0.173 4.307 4.480 0.000 0.000 0.262 45 M C 2.077 178.289 176.300 -0.146 0.000 1.065 45 M CA 1.482 56.557 55.300 -0.376 0.000 1.114 45 M CB -0.253 32.051 32.600 -0.494 0.000 1.361 45 M HN -0.003 nan 8.290 nan 0.000 0.408 46 V N 0.650 120.455 119.914 -0.182 0.000 2.255 46 V HA -0.256 3.864 4.120 0.000 0.000 0.247 46 V C 2.625 178.652 176.094 -0.111 0.000 1.051 46 V CA 2.264 64.479 62.300 -0.142 0.000 1.018 46 V CB -1.780 29.964 31.823 -0.132 0.000 0.641 46 V HN 0.741 nan 8.190 nan 0.000 0.445 47 G N -0.483 108.278 108.800 -0.064 0.000 2.440 47 G HA2 -0.285 3.675 3.960 0.000 0.000 0.218 47 G HA3 -0.285 3.675 3.960 0.000 0.000 0.218 47 G C 1.581 176.539 174.900 0.097 0.000 1.154 47 G CA 1.244 46.342 45.100 -0.004 0.000 0.767 47 G HN 0.447 nan 8.290 nan 0.000 0.552 48 L N 0.176 121.477 121.223 0.130 0.000 2.093 48 L HA 0.157 4.497 4.340 0.000 0.000 0.208 48 L C 2.845 179.851 176.870 0.226 0.000 1.085 48 L CA 1.499 56.472 54.840 0.223 0.000 0.755 48 L CB -0.289 41.857 42.059 0.145 0.000 0.904 48 L HN 0.251 nan 8.230 nan 0.000 0.435 49 M N -1.148 118.494 119.600 0.070 0.000 2.132 49 M HA -0.179 4.301 4.480 0.000 0.000 0.263 49 M C 2.077 178.307 176.300 -0.117 0.000 1.065 49 M CA 1.678 56.964 55.300 -0.023 0.000 1.122 49 M CB -0.397 32.155 32.600 -0.079 0.000 1.365 49 M HN 0.235 nan 8.290 nan 0.000 0.411 50 E N -0.488 119.598 120.200 -0.190 0.000 2.077 50 E HA -0.230 4.120 4.350 0.000 0.000 0.193 50 E C 1.767 178.388 176.600 0.035 0.000 0.989 50 E CA 1.080 57.343 56.400 -0.228 0.000 0.800 50 E CB -0.248 29.317 29.700 -0.226 0.000 0.746 50 E HN 0.562 nan 8.360 nan 0.000 0.452 51 W N 1.828 123.086 121.300 -0.071 0.000 2.338 51 W HA -0.184 4.476 4.660 0.000 0.000 0.304 51 W C 2.320 178.838 176.519 -0.002 0.000 1.212 51 W CA 1.782 59.140 57.345 0.022 0.000 1.264 51 W CB -0.790 28.738 29.460 0.112 0.000 1.142 51 W HN 0.034 nan 8.180 nan 0.000 0.512 52 A N -0.339 122.488 122.820 0.013 0.000 1.908 52 A HA -0.256 4.064 4.320 0.000 0.000 0.218 52 A C 2.200 179.623 177.584 -0.270 0.000 1.181 52 A CA 2.226 54.062 52.037 -0.334 0.000 0.627 52 A CB -1.438 17.288 19.000 -0.458 0.000 0.818 52 A HN 0.337 nan 8.150 nan 0.000 0.445 53 C N -1.399 117.665 119.300 -0.393 0.000 2.440 53 C HA -0.014 4.446 4.460 0.000 0.000 0.278 53 C C 2.713 177.419 174.990 -0.474 0.000 1.295 53 C CA 0.789 59.297 59.018 -0.851 0.000 1.738 53 C CB -1.263 25.910 27.740 -0.946 0.000 1.987 53 C HN 0.453 nan 8.230 nan 0.000 0.492 54 V N 1.080 120.898 119.914 -0.160 0.000 2.287 54 V HA -0.243 3.877 4.120 0.000 0.000 0.248 54 V C 2.630 178.691 176.094 -0.056 0.000 1.053 54 V CA 1.943 64.226 62.300 -0.029 0.000 1.027 54 V CB -0.643 31.223 31.823 0.071 0.000 0.646 54 V HN 0.509 nan 8.190 nan 0.000 0.447 55 R N 0.009 120.448 120.500 -0.102 0.000 2.081 55 R HA -0.111 4.229 4.340 0.000 0.000 0.235 55 R C 2.426 178.493 176.300 -0.389 0.000 1.131 55 R CA 1.473 57.422 56.100 -0.252 0.000 0.960 55 R CB -0.627 29.418 30.300 -0.425 0.000 0.856 55 R HN 0.534 nan 8.270 nan 0.000 0.436 56 A N 0.736 123.286 122.820 -0.451 0.000 1.972 56 A HA -0.145 4.175 4.320 0.000 0.000 0.219 56 A C 2.073 179.743 177.584 0.144 0.000 1.169 56 A CA 1.357 53.260 52.037 -0.222 0.000 0.635 56 A CB -0.325 18.590 19.000 -0.141 0.000 0.810 56 A HN 0.211 nan 8.150 nan 0.000 0.446 57 M N -1.047 118.642 119.600 0.149 0.000 2.388 57 M HA 0.052 4.532 4.480 0.000 0.000 0.265 57 M C 2.454 178.898 176.300 0.239 0.000 1.088 57 M CA 0.761 56.256 55.300 0.325 0.000 1.134 57 M CB -0.272 32.494 32.600 0.277 0.000 1.384 57 M HN 0.442 nan 8.290 nan 0.000 0.447 58 A N 1.584 124.451 122.820 0.078 0.000 1.915 58 A HA -0.165 4.155 4.320 0.000 0.000 0.220 58 A C -0.335 177.241 177.584 -0.013 0.000 1.198 58 A CA 1.909 53.960 52.037 0.024 0.000 0.647 58 A CB -2.147 16.838 19.000 -0.025 0.000 0.825 58 A HN 0.309 nan 8.150 nan 0.000 0.456 59 P HA -0.136 nan 4.420 nan 0.000 0.221 59 P C 0.396 177.503 177.300 -0.321 0.000 1.145 59 P CA 1.126 64.053 63.100 -0.288 0.000 0.795 59 P CB -0.160 31.226 31.700 -0.524 0.000 0.775 60 Y N -1.992 118.319 120.300 0.019 0.000 2.457 60 Y HA 0.197 4.747 4.550 -0.000 0.000 0.263 60 Y C 1.106 177.019 175.900 0.022 0.000 1.164 60 Y CA -0.352 57.762 58.100 0.023 0.000 1.274 60 Y CB -0.316 38.164 38.460 0.033 0.000 1.097 60 Y HN -0.157 nan 8.280 nan 0.000 0.523 61 L N 1.490 122.789 121.223 0.127 0.000 2.331 61 L HA 0.186 4.526 4.340 0.000 0.000 0.278 61 L C 0.330 177.230 176.870 0.051 0.000 1.106 61 L CA -0.588 54.302 54.840 0.084 0.000 0.824 61 L CB 0.682 42.778 42.059 0.062 0.000 1.142 61 L HN 0.099 nan 8.230 nan 0.000 0.443 62 E N 3.169 123.400 120.200 0.051 0.000 2.392 62 E HA 0.234 4.584 4.350 0.000 0.000 0.256 62 E C -2.184 174.434 176.600 0.029 0.000 1.145 62 E CA -1.838 54.586 56.400 0.039 0.000 0.929 62 E CB 0.023 29.752 29.700 0.047 0.000 0.998 62 E HN 0.301 nan 8.360 nan 0.000 0.442 63 P HA 0.032 nan 4.420 nan 0.000 0.266 63 P C 0.675 177.985 177.300 0.017 0.000 1.195 63 P CA 0.988 64.097 63.100 0.015 0.000 0.768 63 P CB 0.362 32.072 31.700 0.017 0.000 0.838 64 G N 0.969 109.761 108.800 -0.013 0.000 2.205 64 G HA2 -0.241 3.719 3.960 0.000 0.000 0.261 64 G HA3 -0.241 3.719 3.960 0.000 0.000 0.261 64 G C 0.010 174.855 174.900 -0.092 0.000 0.980 64 G CA -0.156 44.904 45.100 -0.068 0.000 0.632 64 G HN 0.570 nan 8.290 nan 0.000 0.533 65 E N 0.090 120.279 120.200 -0.019 0.000 2.214 65 E HA 0.587 4.937 4.350 0.000 0.000 0.274 65 E C 0.624 177.214 176.600 -0.016 0.000 0.977 65 E CA -0.013 56.385 56.400 -0.003 0.000 0.827 65 E CB 1.589 31.310 29.700 0.035 0.000 1.130 65 E HN 0.425 nan 8.360 nan 0.000 0.394 66 G N 0.423 109.208 108.800 -0.025 0.000 3.022 66 G HA2 0.567 4.527 3.960 0.000 0.000 0.284 66 G HA3 0.567 4.527 3.960 0.000 0.000 0.284 66 G C -1.067 173.810 174.900 -0.039 0.000 1.375 66 G CA -0.552 44.529 45.100 -0.031 0.000 0.902 66 G HN 0.476 nan 8.290 nan 0.000 0.538 67 S N -1.392 114.278 115.700 -0.050 0.000 2.599 67 S HA 0.819 5.289 4.470 0.000 0.000 0.287 67 S C -1.129 173.405 174.600 -0.110 0.000 1.105 67 S CA -0.748 57.418 58.200 -0.057 0.000 0.899 67 S CB 1.814 65.021 63.200 0.012 0.000 1.100 67 S HN 0.588 nan 8.310 nan 0.000 0.482 68 L N 1.331 122.478 121.223 -0.127 0.000 2.381 68 L HA 0.677 5.017 4.340 0.000 0.000 0.268 68 L C 0.699 177.543 176.870 -0.044 0.000 0.997 68 L CA -1.043 53.713 54.840 -0.139 0.000 0.818 68 L CB 2.060 43.958 42.059 -0.268 0.000 1.310 68 L HN 1.023 nan 8.230 nan 0.000 0.416 69 G N -0.201 108.618 108.800 0.032 0.000 2.361 69 G HA2 0.352 4.312 3.960 0.000 0.000 0.260 69 G HA3 0.352 4.312 3.960 0.000 0.000 0.260 69 G C 0.693 175.621 174.900 0.047 0.000 1.261 69 G CA 0.249 45.420 45.100 0.117 0.000 0.897 69 G HN 0.773 nan 8.290 nan 0.000 0.499 70 T N -1.429 113.120 114.554 -0.008 0.000 2.975 70 T HA 0.612 4.962 4.350 0.000 0.000 0.257 70 T C 0.617 175.329 174.700 0.020 0.000 1.003 70 T CA 0.651 62.750 62.100 -0.001 0.000 0.932 70 T CB 0.527 69.379 68.868 -0.027 0.000 1.087 70 T HN 1.408 nan 8.240 nan 0.000 0.512 71 A N 0.448 123.289 122.820 0.036 0.000 2.594 71 A HA 0.774 5.094 4.320 0.000 0.000 0.296 71 A C -2.168 175.529 177.584 0.189 0.000 1.061 71 A CA -0.809 51.274 52.037 0.077 0.000 0.689 71 A CB 1.441 20.464 19.000 0.038 0.000 1.280 71 A HN 0.414 nan 8.150 nan 0.000 0.406 72 I N 0.516 121.180 120.570 0.158 0.000 2.607 72 I HA 0.675 4.845 4.170 0.000 0.000 0.290 72 I C -1.289 174.886 176.117 0.095 0.000 1.129 72 I CA -0.235 61.168 61.300 0.172 0.000 1.042 72 I CB 1.881 39.950 38.000 0.116 0.000 1.242 72 I HN 0.968 nan 8.210 nan 0.000 0.421 73 C N 8.839 128.194 119.300 0.092 0.000 2.949 73 C HA 0.818 5.278 4.460 0.000 0.000 0.306 73 C C -1.109 173.916 174.990 0.059 0.000 1.045 73 C CA -0.194 58.863 59.018 0.064 0.000 1.414 73 C CB -0.583 27.193 27.740 0.060 0.000 1.854 73 C HN 0.719 nan 8.230 nan 0.000 0.487 74 V N 3.105 123.047 119.914 0.045 0.000 3.007 74 V HA 0.903 5.023 4.120 0.000 0.000 0.311 74 V C 0.050 176.173 176.094 0.048 0.000 1.120 74 V CA -0.286 62.039 62.300 0.041 0.000 0.980 74 V CB 1.596 33.430 31.823 0.018 0.000 1.033 74 V HN 0.731 nan 8.190 nan 0.000 0.429 75 T N -0.619 113.971 114.554 0.059 0.000 2.918 75 T HA 0.590 4.940 4.350 0.000 0.000 0.283 75 T C -0.403 174.379 174.700 0.138 0.000 1.001 75 T CA -0.248 61.902 62.100 0.082 0.000 1.041 75 T CB 1.006 69.917 68.868 0.072 0.000 1.028 75 T HN 1.175 nan 8.240 nan 0.000 0.511 76 H N 0.620 119.700 119.070 0.017 0.000 3.162 76 H HA 0.341 4.897 4.556 0.000 0.000 0.309 76 H C 0.052 175.394 175.328 0.023 0.000 1.156 76 H CA -0.645 55.416 56.048 0.021 0.000 1.586 76 H CB 0.833 30.599 29.762 0.007 0.000 1.740 76 H HN 0.909 nan 8.280 nan 0.000 0.525 77 T N 0.971 115.602 114.554 0.128 0.000 3.043 77 T HA 0.516 4.866 4.350 0.000 0.000 0.272 77 T C 0.332 175.033 174.700 0.003 0.000 0.990 77 T CA 0.084 62.203 62.100 0.031 0.000 0.897 77 T CB 0.767 69.660 68.868 0.043 0.000 1.111 77 T HN 0.420 nan 8.240 nan 0.000 0.529 78 A N 0.770 123.601 122.820 0.018 0.000 2.455 78 A HA 0.901 5.221 4.320 0.000 0.000 0.300 78 A C -0.369 177.222 177.584 0.012 0.000 1.040 78 A CA -0.735 51.304 52.037 0.002 0.000 0.697 78 A CB 1.300 20.304 19.000 0.005 0.000 1.265 78 A HN 0.633 nan 8.150 nan 0.000 0.407 79 A N 0.995 123.813 122.820 -0.003 0.000 2.293 79 A HA 0.811 5.131 4.320 0.000 0.000 0.302 79 A C 0.075 177.712 177.584 0.089 0.000 1.119 79 A CA -0.278 51.781 52.037 0.037 0.000 0.823 79 A CB 0.490 19.499 19.000 0.016 0.000 1.097 79 A HN 0.920 nan 8.150 nan 0.000 0.491 80 T N 4.125 118.774 114.554 0.159 0.000 2.906 80 T HA 0.544 4.894 4.350 0.000 0.000 0.302 80 T C -2.808 171.951 174.700 0.099 0.000 1.002 80 T CA -0.785 61.388 62.100 0.120 0.000 0.988 80 T CB 1.509 70.466 68.868 0.148 0.000 0.972 80 T HN 0.579 nan 8.240 nan 0.000 0.447 81 P HA 0.374 nan 4.420 nan 0.000 0.276 81 P C -2.840 174.442 177.300 -0.031 0.000 1.252 81 P CA -1.933 61.178 63.100 0.018 0.000 0.802 81 P CB -0.314 31.384 31.700 -0.002 0.000 1.035 82 P HA 0.091 nan 4.420 nan 0.000 0.267 82 P C 1.046 178.275 177.300 -0.118 0.000 1.200 82 P CA 1.307 64.342 63.100 -0.108 0.000 0.772 82 P CB -0.152 31.498 31.700 -0.083 0.000 0.855 83 G N 0.922 109.620 108.800 -0.170 0.000 2.254 83 G HA2 -0.190 3.770 3.960 0.000 0.000 0.225 83 G HA3 -0.190 3.770 3.960 0.000 0.000 0.225 83 G C -0.065 174.747 174.900 -0.146 0.000 1.003 83 G CA -0.435 44.578 45.100 -0.145 0.000 0.622 83 G HN 0.448 nan 8.290 nan 0.000 0.507 84 L N 1.866 122.999 121.223 -0.149 0.000 2.418 84 L HA 0.486 4.826 4.340 0.000 0.000 0.265 84 L C 0.494 177.255 176.870 -0.181 0.000 1.143 84 L CA -0.244 54.519 54.840 -0.129 0.000 0.809 84 L CB 1.197 43.202 42.059 -0.090 0.000 1.124 84 L HN 0.112 nan 8.230 nan 0.000 0.456 85 T N 2.097 116.571 114.554 -0.134 0.000 2.728 85 T HA 0.280 4.630 4.350 0.000 0.000 0.296 85 T C -0.004 174.645 174.700 -0.085 0.000 0.940 85 T CA -0.387 61.630 62.100 -0.139 0.000 1.013 85 T CB 1.031 69.836 68.868 -0.105 0.000 0.912 85 T HN 0.179 nan 8.240 nan 0.000 0.484 86 V N 4.651 124.504 119.914 -0.101 0.000 2.432 86 V HA 0.317 4.437 4.120 0.000 0.000 0.275 86 V C 0.634 176.742 176.094 0.024 0.000 1.043 86 V CA -0.445 61.843 62.300 -0.020 0.000 0.925 86 V CB 1.389 33.183 31.823 -0.048 0.000 0.985 86 V HN 0.904 nan 8.190 nan 0.000 0.466 87 T N 4.983 119.567 114.554 0.050 0.000 2.771 87 T HA 0.560 4.910 4.350 0.000 0.000 0.281 87 T C -0.382 174.353 174.700 0.058 0.000 0.982 87 T CA -0.285 61.833 62.100 0.029 0.000 0.978 87 T CB 1.493 70.357 68.868 -0.007 0.000 0.930 87 T HN 0.344 nan 8.240 nan 0.000 0.447 88 V N 3.770 123.717 119.914 0.055 0.000 2.448 88 V HA 0.516 4.636 4.120 0.000 0.000 0.295 88 V C 0.106 176.160 176.094 -0.066 0.000 1.025 88 V CA -0.640 61.685 62.300 0.043 0.000 0.859 88 V CB 2.113 34.002 31.823 0.108 0.000 0.988 88 V HN 0.945 nan 8.190 nan 0.000 0.431 89 T N 4.283 118.811 114.554 -0.043 0.000 2.807 89 T HA 0.739 5.089 4.350 0.000 0.000 0.279 89 T C -0.200 174.498 174.700 -0.003 0.000 0.993 89 T CA -0.315 61.745 62.100 -0.066 0.000 0.970 89 T CB 1.588 70.439 68.868 -0.028 0.000 0.950 89 T HN 0.889 nan 8.240 nan 0.000 0.441 90 A N 2.932 125.761 122.820 0.016 0.000 2.331 90 A HA 0.731 5.051 4.320 0.000 0.000 0.320 90 A C -0.442 177.330 177.584 0.314 0.000 1.138 90 A CA -0.708 51.411 52.037 0.137 0.000 0.790 90 A CB 1.004 19.987 19.000 -0.028 0.000 1.206 90 A HN 0.803 nan 8.150 nan 0.000 0.470 91 E N 2.470 122.899 120.200 0.381 0.000 2.218 91 E HA 0.418 4.768 4.350 0.000 0.000 0.263 91 E C -1.386 175.369 176.600 0.258 0.000 0.879 91 E CA -0.804 55.782 56.400 0.310 0.000 0.762 91 E CB 1.300 31.090 29.700 0.151 0.000 1.166 91 E HN 0.640 nan 8.360 nan 0.000 0.415 92 L N 5.082 126.317 121.223 0.020 0.000 2.477 92 L HA 0.118 4.458 4.340 0.000 0.000 0.272 92 L C 0.768 177.474 176.870 -0.273 0.000 1.157 92 L CA 0.631 55.159 54.840 -0.521 0.000 0.889 92 L CB 0.366 41.967 42.059 -0.763 0.000 1.158 92 L HN 0.624 nan 8.230 nan 0.000 0.473 93 R N 1.926 122.261 120.500 -0.274 0.000 2.221 93 R HA 0.309 4.649 4.340 0.000 0.000 0.195 93 R C -0.224 175.973 176.300 -0.172 0.000 0.956 93 R CA 0.842 56.851 56.100 -0.150 0.000 1.064 93 R CB 0.206 30.463 30.300 -0.071 0.000 1.049 93 R HN 0.823 nan 8.270 nan 0.000 0.534 94 S N -0.988 114.567 115.700 -0.241 0.000 2.547 94 S HA 0.539 5.009 4.470 0.000 0.000 0.270 94 S C -0.919 173.535 174.600 -0.242 0.000 1.150 94 S CA -0.857 57.223 58.200 -0.201 0.000 0.850 94 S CB 2.439 65.561 63.200 -0.129 0.000 1.118 94 S HN -0.174 nan 8.310 nan 0.000 0.461 95 V N 1.644 121.443 119.914 -0.191 0.000 2.588 95 V HA 0.769 4.889 4.120 0.000 0.000 0.304 95 V C -1.027 174.998 176.094 -0.116 0.000 1.042 95 V CA -0.392 61.803 62.300 -0.174 0.000 0.877 95 V CB 1.747 33.458 31.823 -0.186 0.000 0.996 95 V HN 0.950 nan 8.190 nan 0.000 0.425 96 E N 2.503 122.647 120.200 -0.094 0.000 2.313 96 E HA 0.504 4.854 4.350 0.000 0.000 0.280 96 E C 0.488 177.057 176.600 -0.052 0.000 0.898 96 E CA 0.450 56.810 56.400 -0.066 0.000 0.803 96 E CB 1.952 31.618 29.700 -0.058 0.000 1.286 96 E HN 0.933 nan 8.360 nan 0.000 0.401 97 G N 4.253 113.027 108.800 -0.043 0.000 2.629 97 G HA2 -0.375 3.585 3.960 0.000 0.000 0.313 97 G HA3 -0.375 3.585 3.960 0.000 0.000 0.313 97 G C 0.774 175.656 174.900 -0.030 0.000 1.217 97 G CA 0.380 45.462 45.100 -0.031 0.000 0.994 97 G HN 0.481 nan 8.290 nan 0.000 0.549 98 R N 1.594 122.081 120.500 -0.022 0.000 2.334 98 R HA 0.185 4.525 4.340 0.000 0.000 0.220 98 R C 0.824 177.109 176.300 -0.024 0.000 0.917 98 R CA 0.292 56.382 56.100 -0.016 0.000 1.073 98 R CB 0.060 30.356 30.300 -0.006 0.000 1.056 98 R HN 0.477 nan 8.270 nan 0.000 0.506 99 R N 0.198 120.674 120.500 -0.039 0.000 2.514 99 R HA 0.478 4.818 4.340 0.000 0.000 0.301 99 R C -0.999 175.254 176.300 -0.079 0.000 0.962 99 R CA -0.683 55.388 56.100 -0.047 0.000 0.882 99 R CB 1.544 31.817 30.300 -0.046 0.000 1.143 99 R HN -0.189 nan 8.270 nan 0.000 0.452 100 L N 0.691 121.866 121.223 -0.080 0.000 2.381 100 L HA 0.519 4.859 4.340 0.000 0.000 0.268 100 L C -0.330 176.434 176.870 -0.178 0.000 0.997 100 L CA -0.281 54.450 54.840 -0.182 0.000 0.818 100 L CB 2.174 44.122 42.059 -0.186 0.000 1.310 100 L HN 0.529 nan 8.230 nan 0.000 0.416 101 S N 1.255 116.784 115.700 -0.286 0.000 2.482 101 S HA 0.787 5.257 4.470 0.000 0.000 0.303 101 S C -1.780 172.658 174.600 -0.269 0.000 1.091 101 S CA -0.412 57.696 58.200 -0.153 0.000 1.057 101 S CB 0.591 63.739 63.200 -0.087 0.000 1.031 101 S HN 0.391 nan 8.310 nan 0.000 0.485 102 W N 2.632 123.932 121.300 -0.000 0.000 2.736 102 W HA 0.619 5.279 4.660 -0.000 0.000 0.335 102 W C -0.055 176.495 176.519 0.052 0.000 1.059 102 W CA -0.967 56.400 57.345 0.037 0.000 1.226 102 W CB 0.891 30.398 29.460 0.079 0.000 1.416 102 W HN 0.590 nan 8.180 nan 0.000 0.505 103 R N 2.265 122.920 120.500 0.259 0.000 2.265 103 R HA 0.581 4.921 4.340 0.000 0.000 0.314 103 R C -1.058 175.359 176.300 0.196 0.000 1.053 103 R CA -0.378 55.830 56.100 0.180 0.000 0.931 103 R CB 0.231 30.600 30.300 0.115 0.000 1.024 103 R HN 0.432 nan 8.270 nan 0.000 0.457 104 V N 1.601 121.607 119.914 0.153 0.000 2.769 104 V HA 0.914 5.034 4.120 0.000 0.000 0.312 104 V C -0.730 175.412 176.094 0.080 0.000 1.061 104 V CA -0.488 61.879 62.300 0.112 0.000 0.931 104 V CB 1.912 33.790 31.823 0.092 0.000 1.010 104 V HN 0.923 nan 8.190 nan 0.000 0.433 105 S N 1.585 117.324 115.700 0.066 0.000 2.550 105 S HA 0.969 5.439 4.470 0.000 0.000 0.270 105 S C -0.632 174.011 174.600 0.072 0.000 1.145 105 S CA -0.225 58.016 58.200 0.068 0.000 0.852 105 S CB 1.657 64.901 63.200 0.074 0.000 1.119 105 S HN 2.346 nan 8.310 nan 0.000 0.465 106 A N 1.576 124.448 122.820 0.088 0.000 2.475 106 A HA 0.857 5.177 4.320 0.000 0.000 0.301 106 A C -1.300 176.375 177.584 0.151 0.000 1.059 106 A CA -0.521 51.584 52.037 0.112 0.000 0.710 106 A CB 1.490 20.555 19.000 0.107 0.000 1.288 106 A HN 0.993 nan 8.150 nan 0.000 0.408 107 H N 1.227 120.326 119.070 0.048 0.000 2.865 107 H HA 0.337 4.893 4.556 0.000 0.000 0.362 107 H C -1.207 174.137 175.328 0.026 0.000 1.114 107 H CA -0.197 55.875 56.048 0.039 0.000 1.208 107 H CB 2.284 32.058 29.762 0.020 0.000 1.727 107 H HN 0.781 nan 8.280 nan 0.000 0.534 108 D N 1.984 122.438 120.400 0.090 0.000 2.368 108 D HA 0.179 4.819 4.640 0.000 0.000 0.218 108 D C 1.400 177.779 176.300 0.132 0.000 1.112 108 D CA 0.490 54.539 54.000 0.082 0.000 0.834 108 D CB 0.345 41.152 40.800 0.012 0.000 0.953 108 D HN 0.903 nan 8.370 nan 0.000 0.505 109 G N -0.714 108.313 108.800 0.379 0.000 2.258 109 G HA2 -0.334 3.626 3.960 0.000 0.000 0.233 109 G HA3 -0.334 3.626 3.960 0.000 0.000 0.233 109 G C 0.901 175.943 174.900 0.238 0.000 1.006 109 G CA 0.301 45.544 45.100 0.239 0.000 0.620 109 G HN 0.336 nan 8.290 nan 0.000 0.511 110 V N 0.182 120.176 119.914 0.133 0.000 2.721 110 V HA 0.313 4.433 4.120 0.000 0.000 0.236 110 V C 0.624 176.690 176.094 -0.047 0.000 1.116 110 V CA 1.484 63.819 62.300 0.058 0.000 1.148 110 V CB 0.243 32.070 31.823 0.007 0.000 0.886 110 V HN 0.345 nan 8.190 nan 0.000 0.490 111 D N 0.328 120.574 120.400 -0.257 0.000 2.457 111 D HA 0.395 5.035 4.640 0.000 0.000 0.240 111 D C -0.715 175.118 176.300 -0.779 0.000 1.041 111 D CA -0.413 53.366 54.000 -0.367 0.000 0.861 111 D CB 2.464 43.173 40.800 -0.152 0.000 1.394 111 D HN 0.169 nan 8.370 nan 0.000 0.473 112 E N 1.129 120.987 120.200 -0.570 0.000 2.299 112 E HA 0.073 4.423 4.350 0.000 0.000 0.272 112 E C 1.012 177.556 176.600 -0.095 0.000 1.043 112 E CA 0.005 56.240 56.400 -0.275 0.000 0.895 112 E CB 0.316 30.015 29.700 -0.001 0.000 1.011 112 E HN 0.508 nan 8.360 nan 0.000 0.432 113 I N 1.548 122.111 120.570 -0.011 0.000 3.645 113 I HA 0.473 4.643 4.170 0.000 0.000 0.300 113 I C 0.821 177.054 176.117 0.193 0.000 1.260 113 I CA 0.080 61.451 61.300 0.119 0.000 1.365 113 I CB 0.418 38.537 38.000 0.198 0.000 1.077 113 I HN 0.428 nan 8.210 nan 0.000 0.439 114 G N 0.635 109.498 108.800 0.105 0.000 2.411 114 G HA2 0.494 4.454 3.960 0.000 0.000 0.295 114 G HA3 0.494 4.454 3.960 0.000 0.000 0.295 114 G C -1.311 173.624 174.900 0.058 0.000 1.542 114 G CA 0.075 45.225 45.100 0.084 0.000 0.814 114 G HN 0.482 nan 8.290 nan 0.000 0.557 115 S N -1.106 114.627 115.700 0.055 0.000 2.595 115 S HA 1.010 5.480 4.470 0.000 0.000 0.270 115 S C 0.083 174.717 174.600 0.057 0.000 1.145 115 S CA 0.398 58.632 58.200 0.057 0.000 0.825 115 S CB 1.569 64.807 63.200 0.063 0.000 1.107 115 S HN 2.785 nan 8.310 nan 0.000 0.461 116 G N 0.506 109.346 108.800 0.066 0.000 2.491 116 G HA2 0.510 4.470 3.960 0.000 0.000 0.183 116 G HA3 0.510 4.470 3.960 0.000 0.000 0.183 116 G C -0.636 174.322 174.900 0.096 0.000 1.221 116 G CA 0.403 45.545 45.100 0.071 0.000 0.996 116 G HN 2.045 nan 8.290 nan 0.000 0.474 117 T N -2.776 111.844 114.554 0.110 0.000 2.906 117 T HA 0.722 5.072 4.350 0.000 0.000 0.295 117 T C -1.165 173.664 174.700 0.215 0.000 1.075 117 T CA -0.405 61.785 62.100 0.150 0.000 1.005 117 T CB 2.415 71.347 68.868 0.106 0.000 1.136 117 T HN 1.527 nan 8.240 nan 0.000 0.498 118 H N -0.108 119.047 119.070 0.140 0.000 2.865 118 H HA 0.687 5.243 4.556 0.000 0.000 0.362 118 H C -1.515 173.937 175.328 0.206 0.000 1.114 118 H CA -0.466 55.664 56.048 0.137 0.000 1.208 118 H CB 1.935 31.761 29.762 0.106 0.000 1.727 118 H HN 0.693 nan 8.280 nan 0.000 0.534 119 E N 2.864 122.873 120.200 -0.319 0.000 2.212 119 E HA 0.546 4.896 4.350 0.000 0.000 0.268 119 E C -0.518 175.825 176.600 -0.429 0.000 0.902 119 E CA -0.755 55.501 56.400 -0.240 0.000 0.779 119 E CB 1.598 31.244 29.700 -0.090 0.000 1.172 119 E HN 0.538 nan 8.360 nan 0.000 0.409 120 R N 0.891 121.283 120.500 -0.179 0.000 2.888 120 R HA 0.901 5.241 4.340 0.000 0.000 0.266 120 R C -1.145 175.134 176.300 -0.034 0.000 1.020 120 R CA -1.372 54.667 56.100 -0.101 0.000 0.963 120 R CB 2.052 32.355 30.300 0.006 0.000 1.197 120 R HN 0.472 nan 8.270 nan 0.000 0.481 121 A N 1.302 124.099 122.820 -0.038 0.000 2.343 121 A HA 0.527 4.847 4.320 0.000 0.000 0.316 121 A C -0.520 177.044 177.584 -0.032 0.000 1.104 121 A CA -0.695 51.321 52.037 -0.035 0.000 0.768 121 A CB 1.455 20.427 19.000 -0.047 0.000 1.213 121 A HN 0.374 nan 8.150 nan 0.000 0.456 122 V N 3.765 123.673 119.914 -0.011 0.000 2.530 122 V HA 0.391 4.511 4.120 0.000 0.000 0.282 122 V C 0.311 176.398 176.094 -0.011 0.000 1.048 122 V CA 0.239 62.538 62.300 -0.002 0.000 0.997 122 V CB 0.398 32.234 31.823 0.021 0.000 0.987 122 V HN 0.765 nan 8.190 nan 0.000 0.477 123 I N 1.071 121.627 120.570 -0.024 0.000 2.892 123 I HA 0.590 4.760 4.170 0.000 0.000 0.306 123 I C -0.434 175.720 176.117 0.061 0.000 1.078 123 I CA -1.179 60.120 61.300 -0.002 0.000 1.032 123 I CB 2.049 39.982 38.000 -0.112 0.000 1.229 123 I HN 0.583 nan 8.210 nan 0.000 0.435 124 H N 3.601 122.689 119.070 0.029 0.000 2.944 124 H HA 0.218 4.774 4.556 0.000 0.000 0.278 124 H C 0.432 175.815 175.328 0.091 0.000 1.083 124 H CA -0.212 55.867 56.048 0.051 0.000 1.479 124 H CB 1.007 30.800 29.762 0.053 0.000 1.486 124 H HN 0.685 nan 8.280 nan 0.000 0.493 125 L N 3.928 125.015 121.223 -0.228 0.000 1.956 125 L HA -0.156 4.184 4.340 0.000 0.000 0.216 125 L C 2.174 179.017 176.870 -0.045 0.000 1.073 125 L CA 1.972 56.759 54.840 -0.088 0.000 0.762 125 L CB -0.837 41.160 42.059 -0.104 0.000 0.889 125 L HN 0.730 nan 8.230 nan 0.000 0.433 126 E N 0.047 120.099 120.200 -0.246 0.000 2.058 126 E HA -0.280 4.070 4.350 0.000 0.000 0.194 126 E C 2.317 178.971 176.600 0.089 0.000 0.997 126 E CA 1.830 58.193 56.400 -0.062 0.000 0.801 126 E CB -0.297 29.375 29.700 -0.047 0.000 0.746 126 E HN 0.450 nan 8.360 nan 0.000 0.450 127 K N -0.997 119.569 120.400 0.277 0.000 2.020 127 K HA -0.197 4.123 4.320 0.000 0.000 0.212 127 K C 2.250 178.968 176.600 0.196 0.000 1.050 127 K CA 1.649 58.119 56.287 0.305 0.000 0.929 127 K CB -0.533 32.237 32.500 0.450 0.000 0.714 127 K HN 0.189 nan 8.250 nan 0.000 0.443 128 F N 2.481 122.478 119.950 0.079 0.000 2.069 128 F HA -0.266 4.261 4.527 0.000 0.000 0.298 128 F C 1.874 177.687 175.800 0.021 0.000 1.113 128 F CA 1.793 59.817 58.000 0.040 0.000 1.214 128 F CB -0.510 38.505 39.000 0.026 0.000 0.978 128 F HN 0.157 nan 8.300 nan 0.000 0.474 129 N N 0.856 119.527 118.700 -0.047 0.000 2.094 129 N HA -0.211 4.529 4.740 0.000 0.000 0.191 129 N C 2.028 177.443 175.510 -0.158 0.000 1.023 129 N CA 1.652 54.615 53.050 -0.146 0.000 0.857 129 N CB -0.941 37.536 38.487 -0.017 0.000 1.013 129 N HN 0.458 nan 8.380 nan 0.000 0.426 130 A N 1.728 124.503 122.820 -0.075 0.000 1.902 130 A HA -0.165 4.155 4.320 0.000 0.000 0.217 130 A C 2.188 179.716 177.584 -0.094 0.000 1.181 130 A CA 1.459 53.462 52.037 -0.057 0.000 0.623 130 A CB -0.467 18.530 19.000 -0.004 0.000 0.818 130 A HN 0.156 nan 8.150 nan 0.000 0.443 131 K N 0.306 120.633 120.400 -0.122 0.000 2.063 131 K HA -0.115 4.205 4.320 0.000 0.000 0.208 131 K C 1.900 178.377 176.600 -0.205 0.000 1.048 131 K CA 1.977 58.181 56.287 -0.137 0.000 0.928 131 K CB -0.727 31.704 32.500 -0.114 0.000 0.713 131 K HN 0.258 nan 8.250 nan 0.000 0.442 132 V N 2.667 122.367 119.914 -0.358 0.000 2.287 132 V HA -0.274 3.846 4.120 0.000 0.000 0.248 132 V C 2.779 178.770 176.094 -0.171 0.000 1.053 132 V CA 2.417 64.524 62.300 -0.323 0.000 1.027 132 V CB -0.713 30.841 31.823 -0.447 0.000 0.646 132 V HN 0.515 nan 8.190 nan 0.000 0.447 133 R N 0.388 120.803 120.500 -0.142 0.000 2.120 133 R HA -0.215 4.125 4.340 0.000 0.000 0.234 133 R C 1.998 178.258 176.300 -0.067 0.000 1.123 133 R CA 1.965 58.014 56.100 -0.085 0.000 0.975 133 R CB -0.452 29.809 30.300 -0.066 0.000 0.866 133 R HN 0.522 nan 8.270 nan 0.000 0.446 134 Q N 0.268 120.026 119.800 -0.070 0.000 2.369 134 Q HA -0.025 4.315 4.340 0.000 0.000 0.206 134 Q C 1.516 177.488 176.000 -0.046 0.000 0.963 134 Q CA 1.044 56.817 55.803 -0.049 0.000 0.894 134 Q CB 0.232 28.944 28.738 -0.043 0.000 0.965 134 Q HN 0.343 nan 8.270 nan 0.000 0.475 135 K N 0.023 120.388 120.400 -0.059 0.000 2.367 135 K HA 0.074 4.394 4.320 0.000 0.000 0.194 135 K C -0.347 176.229 176.600 -0.041 0.000 1.027 135 K CA 0.179 56.438 56.287 -0.047 0.000 1.075 135 K CB 0.696 33.162 32.500 -0.056 0.000 0.845 135 K HN -0.042 nan 8.250 nan 0.000 0.529 136 T N 3.716 118.243 114.554 -0.045 0.000 2.779 136 T HA 0.197 4.547 4.350 0.000 0.000 0.296 136 T C -2.075 172.609 174.700 -0.026 0.000 0.938 136 T CA -1.211 60.867 62.100 -0.036 0.000 1.119 136 T CB 1.146 69.990 68.868 -0.040 0.000 0.891 136 T HN 0.188 nan 8.240 nan 0.000 0.526 137 P HA 0.000 nan 4.420 nan 0.000 0.216 137 P CA 0.000 63.091 63.100 -0.015 0.000 0.800 137 P CB 0.000 31.693 31.700 -0.012 0.000 0.726