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 3a8e_1_C DATA FIRST_RESID 4 DATA SEQUENCE FEKKPDFTLF LQTLSWEIDD QVGIEVRNEL LREVGRGMGT RIMPPPCQTV DATA SEQUENCE DKLQIELNAL LALIGWGTVT LELLSEDQSL RIVHENLPQV GSAGEPSGTW DATA SEQUENCE LAPVLEGLYG RWVTSQAGAF GDYVVTRDVD AEDLNAVPRQ TIIMYMRVRS DATA SEQUENCE SATHHHHHH 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 4 F HA 0.000 nan 4.527 nan 0.000 0.279 4 F C 0.000 175.794 175.800 -0.010 0.000 0.967 4 F CA 0.000 57.995 58.000 -0.009 0.000 1.383 4 F CB 0.000 38.994 39.000 -0.011 0.000 1.145 5 E N 0.401 120.386 120.200 -0.359 0.000 2.446 5 E HA 0.321 4.671 4.350 0.000 0.000 0.276 5 E C -1.647 174.810 176.600 -0.237 0.000 0.969 5 E CA -1.108 55.080 56.400 -0.353 0.000 0.800 5 E CB 2.310 31.694 29.700 -0.527 0.000 1.341 5 E HN 0.332 nan 8.360 nan 0.000 0.460 6 K N 1.688 121.991 120.400 -0.162 0.000 2.569 6 K HA -0.072 4.248 4.320 0.000 0.000 0.280 6 K C -0.164 176.367 176.600 -0.115 0.000 0.984 6 K CA 0.376 56.602 56.287 -0.101 0.000 1.064 6 K CB 0.431 32.881 32.500 -0.082 0.000 0.866 6 K HN 0.190 nan 8.250 nan 0.000 0.492 7 K N 3.279 123.643 120.400 -0.060 0.000 2.132 7 K HA 0.255 4.575 4.320 0.000 0.000 0.240 7 K C -1.878 174.661 176.600 -0.102 0.000 1.036 7 K CA -1.257 54.998 56.287 -0.053 0.000 0.888 7 K CB -0.105 32.397 32.500 0.004 0.000 1.071 7 K HN 0.620 nan 8.250 nan 0.000 0.502 8 P HA 0.178 nan 4.420 nan 0.000 0.276 8 P C -1.054 176.001 177.300 -0.409 0.000 1.252 8 P CA -0.357 62.566 63.100 -0.294 0.000 0.802 8 P CB 0.553 32.016 31.700 -0.395 0.000 1.035 9 D N -0.302 119.866 120.400 -0.387 0.000 2.233 9 D HA 0.277 4.917 4.640 0.000 0.000 0.240 9 D C -0.566 175.553 176.300 -0.302 0.000 1.074 9 D CA -0.402 53.447 54.000 -0.252 0.000 0.838 9 D CB 0.244 40.974 40.800 -0.116 0.000 1.124 9 D HN 0.076 nan 8.370 nan 0.000 0.475 10 F N 1.768 121.769 119.950 0.085 0.000 2.661 10 F HA 0.158 4.685 4.527 0.000 0.000 0.306 10 F C 2.053 177.960 175.800 0.179 0.000 1.094 10 F CA -0.134 57.954 58.000 0.146 0.000 1.254 10 F CB 0.131 39.224 39.000 0.156 0.000 1.040 10 F HN 0.363 nan 8.300 nan 0.000 0.562 11 T N 0.573 115.272 114.554 0.241 0.000 2.639 11 T HA -0.204 4.146 4.350 0.000 0.000 0.261 11 T C 2.128 176.893 174.700 0.108 0.000 1.053 11 T CA 1.331 63.518 62.100 0.145 0.000 1.158 11 T CB -0.649 68.260 68.868 0.068 0.000 0.863 11 T HN 0.186 nan 8.240 nan 0.000 0.413 12 L N 0.782 122.057 121.223 0.088 0.000 2.051 12 L HA -0.101 4.239 4.340 0.000 0.000 0.214 12 L C 2.106 179.022 176.870 0.077 0.000 1.076 12 L CA 1.730 56.598 54.840 0.047 0.000 0.758 12 L CB -0.869 41.213 42.059 0.039 0.000 0.890 12 L HN 0.264 nan 8.230 nan 0.000 0.433 13 F N -0.288 119.697 119.950 0.060 0.000 2.043 13 F HA -0.278 4.249 4.527 0.000 0.000 0.297 13 F C 2.134 177.949 175.800 0.025 0.000 1.121 13 F CA 2.180 60.228 58.000 0.080 0.000 1.199 13 F CB -0.598 38.529 39.000 0.212 0.000 0.968 13 F HN 0.035 nan 8.300 nan 0.000 0.478 14 L N -0.054 121.135 121.223 -0.056 0.000 2.079 14 L HA -0.264 4.076 4.340 0.000 0.000 0.210 14 L C 2.594 179.260 176.870 -0.340 0.000 1.081 14 L CA 1.524 56.219 54.840 -0.241 0.000 0.752 14 L CB -0.861 41.210 42.059 0.021 0.000 0.896 14 L HN 0.337 nan 8.230 nan 0.000 0.433 15 Q N -0.550 119.133 119.800 -0.195 0.000 2.014 15 Q HA -0.261 4.079 4.340 0.000 0.000 0.207 15 Q C 2.242 178.114 176.000 -0.214 0.000 0.993 15 Q CA 2.545 58.238 55.803 -0.183 0.000 0.850 15 Q CB -0.356 28.316 28.738 -0.111 0.000 0.916 15 Q HN 0.620 nan 8.270 nan 0.000 0.417 16 T N -0.966 113.449 114.554 -0.232 0.000 3.023 16 T HA -0.065 4.285 4.350 0.000 0.000 0.266 16 T C 1.743 176.294 174.700 -0.248 0.000 1.093 16 T CA 0.559 62.530 62.100 -0.214 0.000 1.129 16 T CB -0.065 68.692 68.868 -0.185 0.000 0.899 16 T HN 0.125 nan 8.240 nan 0.000 0.491 17 L N 2.730 123.672 121.223 -0.468 0.000 1.988 17 L HA 0.031 4.371 4.340 0.000 0.000 0.207 17 L C 2.818 179.453 176.870 -0.392 0.000 1.071 17 L CA 2.469 57.020 54.840 -0.483 0.000 0.744 17 L CB -1.225 40.386 42.059 -0.746 0.000 0.893 17 L HN 0.506 nan 8.230 nan 0.000 0.433 18 S N -1.096 114.183 115.700 -0.701 0.000 2.387 18 S HA -0.307 4.163 4.470 0.000 0.000 0.230 18 S C 2.037 176.368 174.600 -0.449 0.000 1.035 18 S CA 1.443 58.969 58.200 -1.123 0.000 1.014 18 S CB -1.532 60.463 63.200 -2.007 0.000 0.836 18 S HN 0.673 nan 8.310 nan 0.000 0.466 19 W N 2.112 123.162 121.300 -0.416 0.000 2.354 19 W HA -0.089 4.572 4.660 0.000 0.000 0.315 19 W C 2.405 178.840 176.519 -0.140 0.000 1.206 19 W CA 2.000 59.209 57.345 -0.226 0.000 1.290 19 W CB -0.529 28.818 29.460 -0.189 0.000 1.152 19 W HN 0.451 nan 8.180 nan 0.000 0.489 20 E N 0.494 120.766 120.200 0.121 0.000 2.051 20 E HA -0.207 4.143 4.350 0.000 0.000 0.192 20 E C 2.091 178.710 176.600 0.032 0.000 0.991 20 E CA 2.072 58.517 56.400 0.074 0.000 0.799 20 E CB -0.895 28.823 29.700 0.030 0.000 0.748 20 E HN 0.289 nan 8.360 nan 0.000 0.449 21 I N 0.808 121.396 120.570 0.030 0.000 2.163 21 I HA -0.281 3.889 4.170 0.000 0.000 0.243 21 I C 1.778 177.942 176.117 0.079 0.000 1.085 21 I CA 1.476 62.829 61.300 0.087 0.000 1.347 21 I CB -0.302 37.818 38.000 0.200 0.000 1.044 21 I HN 0.129 nan 8.210 nan 0.000 0.408 22 D N 0.741 121.175 120.400 0.057 0.000 2.104 22 D HA -0.225 4.415 4.640 0.000 0.000 0.194 22 D C 1.859 178.120 176.300 -0.064 0.000 0.994 22 D CA 1.234 55.234 54.000 0.000 0.000 0.830 22 D CB -0.445 40.299 40.800 -0.094 0.000 0.959 22 D HN 0.259 nan 8.370 nan 0.000 0.452 23 D N -0.035 120.308 120.400 -0.095 0.000 2.228 23 D HA -0.144 4.496 4.640 0.000 0.000 0.203 23 D C 1.505 177.792 176.300 -0.022 0.000 0.988 23 D CA 0.951 54.911 54.000 -0.068 0.000 0.864 23 D CB 0.175 40.966 40.800 -0.016 0.000 0.928 23 D HN 0.421 nan 8.370 nan 0.000 0.469 24 Q N -0.960 118.840 119.800 -0.000 0.000 2.280 24 Q HA 0.181 4.521 4.340 0.000 0.000 0.228 24 Q C -0.129 175.878 176.000 0.012 0.000 0.857 24 Q CA 0.011 55.821 55.803 0.011 0.000 0.939 24 Q CB 2.452 31.204 28.738 0.023 0.000 1.114 24 Q HN -0.032 nan 8.270 nan 0.000 0.514 25 V N -0.015 119.908 119.914 0.014 0.000 2.925 25 V HA 0.510 4.631 4.120 0.000 0.000 0.311 25 V C 0.002 176.102 176.094 0.009 0.000 1.104 25 V CA -0.886 61.425 62.300 0.017 0.000 0.954 25 V CB 1.947 33.790 31.823 0.034 0.000 1.022 25 V HN 0.287 nan 8.190 nan 0.000 0.427 26 G N 2.129 110.930 108.800 0.003 0.000 2.630 26 G HA2 0.262 4.222 3.960 0.000 0.000 0.236 26 G HA3 0.262 4.222 3.960 0.000 0.000 0.236 26 G C 0.995 175.892 174.900 -0.004 0.000 1.248 26 G CA -0.100 44.998 45.100 -0.004 0.000 0.844 26 G HN 0.742 nan 8.290 nan 0.000 0.588 27 I N 0.179 120.743 120.570 -0.010 0.000 2.194 27 I HA -0.184 3.986 4.170 0.000 0.000 0.246 27 I C 2.618 178.715 176.117 -0.033 0.000 1.093 27 I CA 1.271 62.561 61.300 -0.017 0.000 1.355 27 I CB -0.036 37.953 38.000 -0.019 0.000 1.046 27 I HN 0.476 nan 8.210 nan 0.000 0.413 28 E N 0.366 120.551 120.200 -0.024 0.000 2.017 28 E HA -0.161 4.189 4.350 0.000 0.000 0.193 28 E C 2.448 179.030 176.600 -0.031 0.000 0.997 28 E CA 1.229 57.613 56.400 -0.026 0.000 0.804 28 E CB -0.649 29.043 29.700 -0.013 0.000 0.757 28 E HN 0.303 nan 8.360 nan 0.000 0.448 29 V N 2.146 122.048 119.914 -0.020 0.000 2.252 29 V HA -0.309 3.811 4.120 0.000 0.000 0.249 29 V C 2.731 178.806 176.094 -0.033 0.000 1.056 29 V CA 2.343 64.632 62.300 -0.018 0.000 1.022 29 V CB -0.676 31.144 31.823 -0.005 0.000 0.641 29 V HN 0.287 nan 8.190 nan 0.000 0.445 30 R N 0.398 120.878 120.500 -0.033 0.000 2.096 30 R HA -0.247 4.093 4.340 0.000 0.000 0.240 30 R C 2.144 178.351 176.300 -0.153 0.000 1.139 30 R CA 2.392 58.454 56.100 -0.062 0.000 0.952 30 R CB -0.499 29.784 30.300 -0.027 0.000 0.854 30 R HN 0.531 nan 8.270 nan 0.000 0.436 31 N N 0.664 119.273 118.700 -0.151 0.000 2.104 31 N HA -0.191 4.549 4.740 0.000 0.000 0.190 31 N C 1.639 177.070 175.510 -0.132 0.000 1.024 31 N CA 1.515 54.460 53.050 -0.174 0.000 0.853 31 N CB -0.378 38.035 38.487 -0.125 0.000 1.008 31 N HN 0.324 nan 8.380 nan 0.000 0.424 32 E N 0.922 121.069 120.200 -0.088 0.000 2.077 32 E HA -0.085 4.265 4.350 0.000 0.000 0.193 32 E C 1.875 178.433 176.600 -0.070 0.000 0.989 32 E CA 0.430 56.791 56.400 -0.066 0.000 0.800 32 E CB -0.535 29.140 29.700 -0.042 0.000 0.746 32 E HN 0.244 nan 8.360 nan 0.000 0.452 33 L N -0.157 121.024 121.223 -0.070 0.000 2.042 33 L HA -0.143 4.197 4.340 0.000 0.000 0.210 33 L C 2.022 178.837 176.870 -0.093 0.000 1.076 33 L CA 1.541 56.344 54.840 -0.062 0.000 0.749 33 L CB -0.631 41.405 42.059 -0.039 0.000 0.893 33 L HN 0.218 nan 8.230 nan 0.000 0.432 34 L N -0.574 120.556 121.223 -0.155 0.000 2.156 34 L HA -0.077 4.263 4.340 0.000 0.000 0.208 34 L C 2.697 179.477 176.870 -0.150 0.000 1.095 34 L CA 1.465 56.184 54.840 -0.201 0.000 0.770 34 L CB -0.765 41.068 42.059 -0.376 0.000 0.914 34 L HN 0.269 nan 8.230 nan 0.000 0.439 35 R N -0.633 119.792 120.500 -0.125 0.000 2.066 35 R HA -0.156 4.184 4.340 0.000 0.000 0.232 35 R C 2.085 178.327 176.300 -0.096 0.000 1.131 35 R CA 1.364 57.403 56.100 -0.102 0.000 0.955 35 R CB -0.316 29.939 30.300 -0.076 0.000 0.851 35 R HN 0.423 nan 8.270 nan 0.000 0.432 36 E N 0.286 120.437 120.200 -0.080 0.000 2.070 36 E HA -0.196 4.154 4.350 0.000 0.000 0.197 36 E C 2.015 178.567 176.600 -0.081 0.000 1.004 36 E CA 1.589 57.948 56.400 -0.069 0.000 0.805 36 E CB -0.075 29.594 29.700 -0.052 0.000 0.744 36 E HN 0.069 nan 8.360 nan 0.000 0.451 37 V N 0.580 120.444 119.914 -0.083 0.000 2.407 37 V HA -0.226 3.894 4.120 0.000 0.000 0.248 37 V C 2.211 178.224 176.094 -0.134 0.000 1.055 37 V CA 1.925 64.173 62.300 -0.086 0.000 1.049 37 V CB -0.933 30.855 31.823 -0.059 0.000 0.662 37 V HN 0.450 nan 8.190 nan 0.000 0.455 38 G N -0.501 108.205 108.800 -0.156 0.000 2.480 38 G HA2 -0.249 3.711 3.960 0.000 0.000 0.216 38 G HA3 -0.249 3.711 3.960 0.000 0.000 0.216 38 G C 1.707 176.453 174.900 -0.256 0.000 1.200 38 G CA 0.659 45.620 45.100 -0.232 0.000 0.782 38 G HN 0.329 nan 8.290 nan 0.000 0.554 39 R N 0.303 120.697 120.500 -0.177 0.000 2.134 39 R HA -0.152 4.188 4.340 0.000 0.000 0.248 39 R C 2.857 179.076 176.300 -0.135 0.000 1.143 39 R CA 1.668 57.682 56.100 -0.142 0.000 0.957 39 R CB -1.025 29.225 30.300 -0.085 0.000 0.867 39 R HN 0.392 nan 8.270 nan 0.000 0.441 40 G N 0.554 109.282 108.800 -0.120 0.000 2.446 40 G HA2 -0.285 3.676 3.960 0.000 0.000 0.217 40 G HA3 -0.285 3.676 3.960 0.000 0.000 0.217 40 G C 1.508 176.335 174.900 -0.121 0.000 1.168 40 G CA 0.810 45.852 45.100 -0.097 0.000 0.771 40 G HN 0.215 nan 8.290 nan 0.000 0.551 41 M N 0.704 120.193 119.600 -0.185 0.000 2.108 41 M HA -0.036 4.444 4.480 0.000 0.000 0.261 41 M C 2.735 178.911 176.300 -0.207 0.000 1.066 41 M CA 1.507 56.669 55.300 -0.230 0.000 1.107 41 M CB -0.306 32.076 32.600 -0.363 0.000 1.356 41 M HN 0.304 nan 8.290 nan 0.000 0.406 42 G N -1.111 107.513 108.800 -0.294 0.000 2.534 42 G HA2 -0.172 3.788 3.960 0.000 0.000 0.217 42 G HA3 -0.172 3.788 3.960 0.000 0.000 0.217 42 G C 1.483 176.407 174.900 0.041 0.000 1.128 42 G CA 1.331 46.297 45.100 -0.224 0.000 0.784 42 G HN 0.551 nan 8.290 nan 0.000 0.542 43 T N -1.992 112.555 114.554 -0.013 0.000 3.067 43 T HA 0.129 4.479 4.350 0.000 0.000 0.257 43 T C 2.245 176.960 174.700 0.024 0.000 1.105 43 T CA 0.130 62.242 62.100 0.021 0.000 1.104 43 T CB 0.009 68.875 68.868 -0.002 0.000 0.925 43 T HN 0.138 nan 8.240 nan 0.000 0.498 44 R N 1.436 121.941 120.500 0.008 0.000 2.075 44 R HA 0.323 4.663 4.340 0.000 0.000 0.226 44 R C 1.319 177.644 176.300 0.041 0.000 1.114 44 R CA 0.732 56.837 56.100 0.009 0.000 0.972 44 R CB -0.468 29.820 30.300 -0.020 0.000 0.869 44 R HN 0.649 nan 8.270 nan 0.000 0.437 45 I N -1.086 119.541 120.570 0.094 0.000 2.545 45 I HA 0.528 4.698 4.170 0.000 0.000 0.292 45 I C -0.654 175.625 176.117 0.269 0.000 1.040 45 I CA -1.054 60.328 61.300 0.136 0.000 1.068 45 I CB 2.166 40.235 38.000 0.115 0.000 1.251 45 I HN -0.144 nan 8.210 nan 0.000 0.424 46 M N 5.051 124.700 119.600 0.081 0.000 2.520 46 M HA 0.689 5.169 4.480 0.000 0.000 0.283 46 M C -2.979 173.204 176.300 -0.195 0.000 1.237 46 M CA -1.564 53.717 55.300 -0.031 0.000 0.885 46 M CB 1.819 34.465 32.600 0.076 0.000 1.727 46 M HN 0.306 nan 8.290 nan 0.000 0.468 47 P HA 0.506 nan 4.420 nan 0.000 0.276 47 P C -2.689 174.538 177.300 -0.121 0.000 1.261 47 P CA -0.769 62.184 63.100 -0.246 0.000 0.800 47 P CB -0.230 31.289 31.700 -0.302 0.000 1.066 48 P HA 0.258 nan 4.420 nan 0.000 0.286 48 P C -2.432 174.843 177.300 -0.042 0.000 1.293 48 P CA -1.636 61.431 63.100 -0.054 0.000 0.770 48 P CB -1.279 30.391 31.700 -0.049 0.000 1.206 49 P HA 0.157 nan 4.420 nan 0.000 0.277 49 P C -0.332 176.954 177.300 -0.023 0.000 1.354 49 P CA -0.120 62.966 63.100 -0.022 0.000 0.891 49 P CB -0.321 31.365 31.700 -0.023 0.000 1.058 50 C N 2.906 122.197 119.300 -0.015 0.000 2.604 50 C HA 0.182 4.642 4.460 0.000 0.000 0.396 50 C C 2.117 177.100 174.990 -0.012 0.000 1.282 50 C CA -0.159 58.853 59.018 -0.009 0.000 2.292 50 C CB 0.245 27.989 27.740 0.006 0.000 2.633 50 C HN 0.591 nan 8.230 nan 0.000 0.620 51 Q N -0.208 119.584 119.800 -0.013 0.000 2.378 51 Q HA 0.083 4.423 4.340 0.000 0.000 0.216 51 Q C 0.490 176.481 176.000 -0.014 0.000 0.892 51 Q CA 0.578 56.367 55.803 -0.024 0.000 0.931 51 Q CB 0.585 29.309 28.738 -0.024 0.000 1.086 51 Q HN 0.980 nan 8.270 nan 0.000 0.528 52 T N -4.220 110.341 114.554 0.011 0.000 2.912 52 T HA 0.291 4.641 4.350 0.000 0.000 0.299 52 T C 1.045 175.790 174.700 0.074 0.000 1.052 52 T CA -0.699 61.422 62.100 0.035 0.000 0.996 52 T CB 1.674 70.556 68.868 0.024 0.000 1.070 52 T HN -0.184 nan 8.240 nan 0.000 0.465 53 V N 1.740 121.731 119.914 0.129 0.000 2.313 53 V HA -0.240 3.881 4.120 0.000 0.000 0.253 53 V C 2.537 178.669 176.094 0.063 0.000 1.070 53 V CA 2.729 65.114 62.300 0.142 0.000 1.057 53 V CB -0.968 30.944 31.823 0.147 0.000 0.653 53 V HN 1.123 nan 8.190 nan 0.000 0.450 54 D N -0.255 120.172 120.400 0.044 0.000 2.123 54 D HA -0.210 4.430 4.640 0.000 0.000 0.196 54 D C 2.180 178.487 176.300 0.012 0.000 0.992 54 D CA 1.699 55.712 54.000 0.021 0.000 0.833 54 D CB -0.142 40.667 40.800 0.016 0.000 0.954 54 D HN 0.436 nan 8.370 nan 0.000 0.455 55 K N -0.642 119.766 120.400 0.013 0.000 2.057 55 K HA -0.083 4.237 4.320 0.000 0.000 0.206 55 K C 2.019 178.615 176.600 -0.006 0.000 1.050 55 K CA 0.675 56.962 56.287 0.000 0.000 0.935 55 K CB -0.237 32.262 32.500 -0.001 0.000 0.715 55 K HN 0.133 nan 8.250 nan 0.000 0.439 56 L N 1.994 123.227 121.223 0.016 0.000 2.079 56 L HA -0.251 4.089 4.340 0.000 0.000 0.210 56 L C 2.450 179.310 176.870 -0.016 0.000 1.081 56 L CA 1.773 56.618 54.840 0.010 0.000 0.752 56 L CB -0.594 41.510 42.059 0.074 0.000 0.896 56 L HN 0.230 nan 8.230 nan 0.000 0.433 57 Q N -0.558 119.240 119.800 -0.004 0.000 2.050 57 Q HA -0.227 4.113 4.340 0.000 0.000 0.202 57 Q C 2.267 178.254 176.000 -0.023 0.000 0.980 57 Q CA 2.481 58.279 55.803 -0.008 0.000 0.840 57 Q CB -0.278 28.456 28.738 -0.007 0.000 0.898 57 Q HN 0.626 nan 8.270 nan 0.000 0.424 58 I N 1.055 121.610 120.570 -0.026 0.000 2.163 58 I HA -0.293 3.877 4.170 0.000 0.000 0.243 58 I C 2.394 178.475 176.117 -0.060 0.000 1.085 58 I CA 1.234 62.514 61.300 -0.033 0.000 1.347 58 I CB -0.334 37.650 38.000 -0.027 0.000 1.044 58 I HN 0.247 nan 8.210 nan 0.000 0.408 59 E N 0.664 120.816 120.200 -0.079 0.000 2.085 59 E HA -0.181 4.169 4.350 0.000 0.000 0.194 59 E C 2.362 178.833 176.600 -0.215 0.000 0.994 59 E CA 1.259 57.579 56.400 -0.134 0.000 0.801 59 E CB -0.374 29.243 29.700 -0.138 0.000 0.743 59 E HN 0.502 nan 8.360 nan 0.000 0.453 60 L N 1.104 122.205 121.223 -0.204 0.000 2.027 60 L HA -0.156 4.184 4.340 0.000 0.000 0.206 60 L C 2.192 178.974 176.870 -0.146 0.000 1.074 60 L CA 0.924 55.594 54.840 -0.283 0.000 0.745 60 L CB -0.535 41.496 42.059 -0.045 0.000 0.898 60 L HN 0.126 nan 8.230 nan 0.000 0.433 61 N N 0.317 118.988 118.700 -0.047 0.000 2.149 61 N HA -0.181 4.559 4.740 0.000 0.000 0.188 61 N C 1.854 177.352 175.510 -0.020 0.000 1.019 61 N CA 1.519 54.564 53.050 -0.008 0.000 0.857 61 N CB -0.087 38.396 38.487 -0.007 0.000 0.997 61 N HN 0.323 nan 8.380 nan 0.000 0.426 62 A N 1.470 124.253 122.820 -0.061 0.000 1.883 62 A HA -0.138 4.182 4.320 0.000 0.000 0.217 62 A C 2.185 179.734 177.584 -0.059 0.000 1.186 62 A CA 1.100 53.102 52.037 -0.057 0.000 0.624 62 A CB -0.661 18.291 19.000 -0.079 0.000 0.822 62 A HN 0.112 nan 8.150 nan 0.000 0.444 63 L N -0.358 120.785 121.223 -0.134 0.000 1.989 63 L HA -0.124 4.216 4.340 0.000 0.000 0.211 63 L C 2.531 179.432 176.870 0.053 0.000 1.071 63 L CA 1.517 56.292 54.840 -0.109 0.000 0.749 63 L CB -1.201 40.625 42.059 -0.389 0.000 0.890 63 L HN 0.392 nan 8.230 nan 0.000 0.431 64 L N -0.996 120.295 121.223 0.113 0.000 2.187 64 L HA -0.210 4.130 4.340 0.000 0.000 0.213 64 L C 2.423 179.396 176.870 0.171 0.000 1.100 64 L CA 1.046 56.016 54.840 0.216 0.000 0.765 64 L CB -0.600 41.607 42.059 0.246 0.000 0.904 64 L HN 0.289 nan 8.230 nan 0.000 0.437 65 A N -0.736 122.144 122.820 0.101 0.000 2.067 65 A HA -0.112 4.208 4.320 0.000 0.000 0.217 65 A C 2.089 179.723 177.584 0.084 0.000 1.156 65 A CA 0.662 52.752 52.037 0.089 0.000 0.683 65 A CB -0.289 18.742 19.000 0.051 0.000 0.808 65 A HN 0.269 nan 8.150 nan 0.000 0.455 66 L N 0.136 121.400 121.223 0.067 0.000 2.131 66 L HA -0.068 4.272 4.340 0.000 0.000 0.210 66 L C 1.919 178.835 176.870 0.077 0.000 1.092 66 L CA 1.987 56.859 54.840 0.054 0.000 0.759 66 L CB -0.278 41.800 42.059 0.032 0.000 0.903 66 L HN 0.651 nan 8.230 nan 0.000 0.435 67 I N -5.586 115.047 120.570 0.106 0.000 4.154 67 I HA 0.477 4.647 4.170 0.000 0.000 0.334 67 I C 1.282 177.605 176.117 0.343 0.000 1.371 67 I CA 0.362 61.754 61.300 0.153 0.000 1.110 67 I CB -0.203 37.776 38.000 -0.035 0.000 1.085 67 I HN 0.155 nan 8.210 nan 0.000 0.398 68 G N 1.281 110.248 108.800 0.278 0.000 2.225 68 G HA2 -0.281 3.679 3.960 0.000 0.000 0.267 68 G HA3 -0.281 3.679 3.960 0.000 0.000 0.267 68 G C -0.098 175.021 174.900 0.364 0.000 1.024 68 G CA 0.368 45.629 45.100 0.268 0.000 0.784 68 G HN 0.618 nan 8.290 nan 0.000 0.507 69 W N 0.909 122.282 121.300 0.122 0.000 3.447 69 W HA 0.485 5.145 4.660 0.000 0.000 0.348 69 W C 1.464 178.121 176.519 0.230 0.000 1.220 69 W CA 0.708 58.153 57.345 0.168 0.000 1.809 69 W CB -0.345 29.217 29.460 0.171 0.000 1.040 69 W HN 1.220 nan 8.180 nan 0.000 0.735 70 G N 0.348 109.316 108.800 0.280 0.000 2.627 70 G HA2 -0.053 3.907 3.960 0.000 0.000 0.214 70 G HA3 -0.053 3.907 3.960 0.000 0.000 0.214 70 G C -0.130 174.780 174.900 0.018 0.000 1.331 70 G CA -0.458 44.735 45.100 0.154 0.000 0.891 70 G HN 0.335 nan 8.290 nan 0.000 0.539 71 T N -3.272 111.214 114.554 -0.113 0.000 2.930 71 T HA 0.830 5.180 4.350 0.000 0.000 0.290 71 T C -0.669 173.891 174.700 -0.232 0.000 1.052 71 T CA -0.055 61.976 62.100 -0.114 0.000 1.017 71 T CB 2.151 70.996 68.868 -0.039 0.000 1.137 71 T HN 2.131 nan 8.240 nan 0.000 0.511 72 V N 1.591 121.441 119.914 -0.106 0.000 2.971 72 V HA 0.826 4.946 4.120 0.000 0.000 0.309 72 V C -0.768 175.301 176.094 -0.042 0.000 1.130 72 V CA -0.266 61.991 62.300 -0.072 0.000 0.964 72 V CB 2.463 34.319 31.823 0.054 0.000 1.029 72 V HN 1.466 nan 8.190 nan 0.000 0.427 73 T N 4.116 118.633 114.554 -0.060 0.000 2.841 73 T HA 0.783 5.133 4.350 0.000 0.000 0.283 73 T C -1.318 173.326 174.700 -0.093 0.000 1.000 73 T CA -0.667 61.398 62.100 -0.059 0.000 0.977 73 T CB 1.550 70.392 68.868 -0.045 0.000 0.979 73 T HN 0.399 nan 8.240 nan 0.000 0.446 74 L N 2.415 123.592 121.223 -0.077 0.000 2.343 74 L HA 0.543 4.883 4.340 0.000 0.000 0.278 74 L C -0.006 176.827 176.870 -0.062 0.000 0.996 74 L CA -0.456 54.327 54.840 -0.096 0.000 0.831 74 L CB 1.429 43.440 42.059 -0.081 0.000 1.232 74 L HN 0.895 nan 8.230 nan 0.000 0.413 75 E N 3.476 123.634 120.200 -0.070 0.000 2.155 75 E HA 0.312 4.662 4.350 0.000 0.000 0.264 75 E C -1.167 175.429 176.600 -0.006 0.000 0.886 75 E CA -0.973 55.410 56.400 -0.029 0.000 0.752 75 E CB 1.492 31.174 29.700 -0.029 0.000 1.133 75 E HN 0.432 nan 8.360 nan 0.000 0.414 76 L N 6.333 127.575 121.223 0.032 0.000 2.407 76 L HA 0.149 4.489 4.340 0.000 0.000 0.282 76 L C -0.883 176.033 176.870 0.077 0.000 1.110 76 L CA -0.146 54.741 54.840 0.079 0.000 0.863 76 L CB 0.342 42.474 42.059 0.121 0.000 1.207 76 L HN 0.622 nan 8.230 nan 0.000 0.454 77 L N 5.118 126.392 121.223 0.085 0.000 2.376 77 L HA 0.113 4.453 4.340 0.000 0.000 0.250 77 L C 1.806 178.728 176.870 0.085 0.000 1.335 77 L CA 0.846 55.736 54.840 0.082 0.000 1.214 77 L CB -0.800 41.318 42.059 0.100 0.000 1.395 77 L HN 0.932 nan 8.230 nan 0.000 0.424 78 S N 0.732 116.478 115.700 0.078 0.000 2.392 78 S HA -0.259 4.211 4.470 0.000 0.000 0.232 78 S C 1.424 176.061 174.600 0.061 0.000 1.041 78 S CA 1.495 59.740 58.200 0.075 0.000 1.026 78 S CB -0.353 62.883 63.200 0.060 0.000 0.845 78 S HN 0.716 nan 8.310 nan 0.000 0.465 79 E N 1.685 121.915 120.200 0.050 0.000 2.265 79 E HA -0.184 4.166 4.350 0.000 0.000 0.196 79 E C 1.404 178.025 176.600 0.034 0.000 0.996 79 E CA 1.492 57.915 56.400 0.038 0.000 0.832 79 E CB -0.468 29.251 29.700 0.032 0.000 0.756 79 E HN 0.958 nan 8.360 nan 0.000 0.491 80 D N -1.179 119.245 120.400 0.041 0.000 2.500 80 D HA -0.051 4.589 4.640 0.000 0.000 0.218 80 D C 0.520 176.846 176.300 0.043 0.000 1.140 80 D CA -0.190 53.828 54.000 0.030 0.000 0.830 80 D CB 0.421 41.229 40.800 0.013 0.000 1.055 80 D HN -0.163 nan 8.370 nan 0.000 0.512 81 Q N -0.044 119.801 119.800 0.075 0.000 2.506 81 Q HA -0.149 4.191 4.340 0.000 0.000 0.268 81 Q C -0.555 175.525 176.000 0.134 0.000 1.002 81 Q CA 0.987 56.864 55.803 0.122 0.000 1.052 81 Q CB -2.480 26.332 28.738 0.122 0.000 1.383 81 Q HN 0.622 nan 8.270 nan 0.000 0.537 82 S N -1.188 114.573 115.700 0.101 0.000 2.654 82 S HA 0.780 5.250 4.470 0.000 0.000 0.283 82 S C 0.136 174.829 174.600 0.156 0.000 1.180 82 S CA -0.947 57.311 58.200 0.097 0.000 1.021 82 S CB 2.294 65.548 63.200 0.091 0.000 1.018 82 S HN 0.333 nan 8.310 nan 0.000 0.532 83 L N 1.880 123.190 121.223 0.144 0.000 2.322 83 L HA 0.557 4.897 4.340 0.000 0.000 0.281 83 L C -0.129 176.703 176.870 -0.064 0.000 1.014 83 L CA -0.674 54.187 54.840 0.034 0.000 0.815 83 L CB 1.612 43.623 42.059 -0.081 0.000 1.247 83 L HN 0.905 nan 8.230 nan 0.000 0.421 84 R N 5.540 125.948 120.500 -0.153 0.000 2.295 84 R HA 0.539 4.879 4.340 0.000 0.000 0.324 84 R C -1.269 174.824 176.300 -0.346 0.000 0.968 84 R CA -0.511 55.356 56.100 -0.388 0.000 0.837 84 R CB 0.973 31.065 30.300 -0.345 0.000 1.133 84 R HN 0.605 nan 8.270 nan 0.000 0.450 85 I N 5.364 125.686 120.570 -0.414 0.000 2.328 85 I HA 0.235 4.405 4.170 0.000 0.000 0.287 85 I C -0.670 175.271 176.117 -0.293 0.000 1.012 85 I CA -0.869 60.209 61.300 -0.369 0.000 1.195 85 I CB 1.921 39.622 38.000 -0.498 0.000 1.350 85 I HN 0.289 nan 8.210 nan 0.000 0.464 86 V N 5.997 125.792 119.914 -0.197 0.000 2.334 86 V HA 0.278 4.398 4.120 0.000 0.000 0.281 86 V C -0.500 175.590 176.094 -0.007 0.000 1.016 86 V CA -0.600 61.644 62.300 -0.094 0.000 0.832 86 V CB 1.087 32.862 31.823 -0.080 0.000 0.999 86 V HN 0.653 nan 8.190 nan 0.000 0.439 87 H N 3.337 122.383 119.070 -0.040 0.000 2.505 87 H HA 0.589 5.145 4.556 0.000 0.000 0.338 87 H C -0.361 175.004 175.328 0.062 0.000 1.057 87 H CA -0.496 55.585 56.048 0.055 0.000 1.202 87 H CB 1.349 31.200 29.762 0.148 0.000 1.466 87 H HN 0.696 nan 8.280 nan 0.000 0.499 88 E N 2.809 123.136 120.200 0.212 0.000 2.212 88 E HA 0.173 4.523 4.350 0.000 0.000 0.270 88 E C -0.505 176.259 176.600 0.272 0.000 0.956 88 E CA -0.939 55.585 56.400 0.207 0.000 0.825 88 E CB 1.128 30.874 29.700 0.076 0.000 1.167 88 E HN 0.800 nan 8.360 nan 0.000 0.400 89 N N 1.023 119.830 118.700 0.178 0.000 2.696 89 N HA -0.234 4.506 4.740 0.000 0.000 0.256 89 N C -0.860 174.743 175.510 0.155 0.000 1.031 89 N CA -0.046 53.078 53.050 0.123 0.000 0.730 89 N CB -1.146 37.392 38.487 0.086 0.000 0.894 89 N HN 0.309 nan 8.380 nan 0.000 0.544 90 L N 0.167 121.448 121.223 0.098 0.000 2.559 90 L HA 0.236 4.576 4.340 0.000 0.000 0.274 90 L C -1.890 174.878 176.870 -0.171 0.000 1.205 90 L CA -0.905 53.873 54.840 -0.104 0.000 0.907 90 L CB 0.274 42.228 42.059 -0.174 0.000 1.153 90 L HN 0.056 nan 8.230 nan 0.000 0.490 91 P HA -0.025 nan 4.420 nan 0.000 0.262 91 P C -1.340 175.831 177.300 -0.216 0.000 1.182 91 P CA 0.192 63.079 63.100 -0.355 0.000 0.761 91 P CB 0.368 31.654 31.700 -0.690 0.000 0.795 92 Q N 2.791 122.526 119.800 -0.109 0.000 2.267 92 Q HA 0.365 4.705 4.340 0.000 0.000 0.255 92 Q C -0.503 175.477 176.000 -0.033 0.000 0.923 92 Q CA -0.632 55.143 55.803 -0.048 0.000 0.925 92 Q CB 0.626 29.351 28.738 -0.021 0.000 1.195 92 Q HN 0.338 nan 8.270 nan 0.000 0.417 93 V N 1.956 121.867 119.914 -0.005 0.000 2.320 93 V HA 0.735 4.855 4.120 0.000 0.000 0.257 93 V C 0.309 176.379 176.094 -0.040 0.000 0.996 93 V CA 0.144 62.431 62.300 -0.021 0.000 0.928 93 V CB -0.213 31.597 31.823 -0.021 0.000 1.169 93 V HN 1.025 nan 8.190 nan 0.000 0.475 94 G N 3.628 112.419 108.800 -0.015 0.000 2.632 94 G HA2 -0.162 3.798 3.960 0.000 0.000 0.224 94 G HA3 -0.162 3.798 3.960 0.000 0.000 0.224 94 G C 0.628 175.555 174.900 0.045 0.000 1.341 94 G CA 0.403 45.508 45.100 0.010 0.000 0.880 94 G HN 1.890 nan 8.290 nan 0.000 0.566 95 S N -0.195 115.566 115.700 0.101 0.000 2.535 95 S HA 0.642 5.112 4.470 0.000 0.000 0.214 95 S C 1.393 176.035 174.600 0.070 0.000 0.980 95 S CA 1.400 59.658 58.200 0.098 0.000 0.907 95 S CB 0.140 63.421 63.200 0.135 0.000 0.790 95 S HN 2.268 nan 8.310 nan 0.000 0.510 96 A N 1.169 124.015 122.820 0.044 0.000 2.409 96 A HA 0.614 4.934 4.320 0.000 0.000 0.246 96 A C 1.104 178.783 177.584 0.159 0.000 1.099 96 A CA 0.335 52.380 52.037 0.013 0.000 0.789 96 A CB -0.935 17.981 19.000 -0.139 0.000 1.053 96 A HN 1.807 nan 8.150 nan 0.000 0.503 97 G N -0.254 108.677 108.800 0.218 0.000 2.619 97 G HA2 0.284 4.244 3.960 0.000 0.000 0.686 97 G HA3 0.284 4.244 3.960 0.000 0.000 0.686 97 G C -0.948 173.995 174.900 0.073 0.000 1.256 97 G CA -0.165 45.044 45.100 0.183 0.000 0.826 97 G HN 1.362 nan 8.290 nan 0.000 0.619 98 E N 0.824 121.047 120.200 0.039 0.000 2.267 98 E HA 0.502 4.852 4.350 0.000 0.000 0.248 98 E C -2.616 173.991 176.600 0.012 0.000 0.899 98 E CA -1.841 54.569 56.400 0.017 0.000 0.764 98 E CB 2.212 31.914 29.700 0.004 0.000 1.227 98 E HN 0.482 nan 8.360 nan 0.000 0.421 99 P HA 0.158 nan 4.420 nan 0.000 0.276 99 P C -0.077 177.242 177.300 0.032 0.000 1.261 99 P CA -0.583 62.529 63.100 0.020 0.000 0.800 99 P CB 0.621 32.331 31.700 0.017 0.000 1.066 100 S N -0.326 115.393 115.700 0.031 0.000 2.573 100 S HA 0.300 4.771 4.470 0.000 0.000 0.297 100 S C 1.429 176.057 174.600 0.046 0.000 1.280 100 S CA 1.215 59.440 58.200 0.041 0.000 1.061 100 S CB -0.725 62.495 63.200 0.034 0.000 0.812 100 S HN 0.973 nan 8.310 nan 0.000 0.500 101 G N 2.367 111.205 108.800 0.062 0.000 2.176 101 G HA2 -0.225 3.735 3.960 0.000 0.000 0.232 101 G HA3 -0.225 3.735 3.960 0.000 0.000 0.232 101 G C 0.529 175.466 174.900 0.061 0.000 0.986 101 G CA 0.279 45.411 45.100 0.053 0.000 0.643 101 G HN 0.681 nan 8.290 nan 0.000 0.522 102 T N -0.896 113.708 114.554 0.084 0.000 3.084 102 T HA 0.208 4.558 4.350 0.000 0.000 0.270 102 T C 1.373 176.133 174.700 0.100 0.000 1.008 102 T CA 0.617 62.754 62.100 0.061 0.000 0.900 102 T CB -0.139 68.746 68.868 0.029 0.000 1.084 102 T HN 0.446 nan 8.240 nan 0.000 0.538 103 W N 1.392 122.667 121.300 -0.041 0.000 2.290 103 W HA -0.206 4.454 4.660 0.000 0.000 0.318 103 W C 1.145 177.644 176.519 -0.033 0.000 1.248 103 W CA 1.067 58.391 57.345 -0.035 0.000 1.263 103 W CB -0.187 29.256 29.460 -0.028 0.000 1.147 103 W HN 0.161 nan 8.180 nan 0.000 0.494 104 L N 1.067 122.382 121.223 0.153 0.000 2.633 104 L HA -0.008 4.332 4.340 0.000 0.000 0.235 104 L C 2.380 179.203 176.870 -0.079 0.000 1.163 104 L CA 1.421 56.262 54.840 0.002 0.000 0.859 104 L CB -2.055 40.007 42.059 0.005 0.000 0.973 104 L HN 0.179 nan 8.230 nan 0.000 0.451 105 A N 0.921 123.684 122.820 -0.095 0.000 1.883 105 A HA -0.117 4.203 4.320 0.000 0.000 0.217 105 A C -0.112 177.421 177.584 -0.084 0.000 1.186 105 A CA 1.459 53.446 52.037 -0.084 0.000 0.624 105 A CB -1.653 17.309 19.000 -0.064 0.000 0.822 105 A HN 0.343 nan 8.150 nan 0.000 0.444 106 P HA -0.033 nan 4.420 nan 0.000 0.230 106 P C 1.340 178.575 177.300 -0.108 0.000 1.158 106 P CA 0.762 63.789 63.100 -0.121 0.000 0.769 106 P CB -0.115 31.478 31.700 -0.178 0.000 0.807 107 V N -0.748 119.107 119.914 -0.097 0.000 2.307 107 V HA -0.222 3.898 4.120 0.000 0.000 0.245 107 V C 2.275 178.313 176.094 -0.093 0.000 1.045 107 V CA 1.460 63.718 62.300 -0.070 0.000 1.024 107 V CB -1.296 30.563 31.823 0.060 0.000 0.651 107 V HN 0.031 nan 8.190 nan 0.000 0.449 108 L N 0.207 121.412 121.223 -0.030 0.000 2.051 108 L HA -0.232 4.108 4.340 0.000 0.000 0.214 108 L C 2.484 179.393 176.870 0.065 0.000 1.076 108 L CA 1.821 56.655 54.840 -0.010 0.000 0.758 108 L CB -1.176 40.939 42.059 0.093 0.000 0.890 108 L HN 0.428 nan 8.230 nan 0.000 0.433 109 E N -1.123 119.100 120.200 0.038 0.000 2.058 109 E HA -0.201 4.149 4.350 0.000 0.000 0.194 109 E C 2.164 178.758 176.600 -0.011 0.000 0.997 109 E CA 1.088 57.514 56.400 0.043 0.000 0.801 109 E CB -0.447 29.257 29.700 0.006 0.000 0.746 109 E HN 0.597 nan 8.360 nan 0.000 0.450 110 G N 1.332 110.083 108.800 -0.082 0.000 2.433 110 G HA2 -0.267 3.694 3.960 0.000 0.000 0.216 110 G HA3 -0.267 3.694 3.960 0.000 0.000 0.216 110 G C 1.534 176.302 174.900 -0.221 0.000 1.186 110 G CA 0.675 45.699 45.100 -0.127 0.000 0.779 110 G HN 0.146 nan 8.290 nan 0.000 0.543 111 L N -0.535 120.465 121.223 -0.371 0.000 2.012 111 L HA -0.044 4.296 4.340 0.000 0.000 0.210 111 L C 2.659 179.080 176.870 -0.748 0.000 1.073 111 L CA 1.657 56.041 54.840 -0.759 0.000 0.748 111 L CB -0.712 40.742 42.059 -1.008 0.000 0.891 111 L HN 0.301 nan 8.230 nan 0.000 0.431 112 Y N -0.261 119.880 120.300 -0.265 0.000 2.163 112 Y HA -0.022 4.529 4.550 0.000 0.000 0.288 112 Y C 2.530 178.446 175.900 0.026 0.000 1.136 112 Y CA 1.330 59.413 58.100 -0.029 0.000 1.147 112 Y CB -1.296 37.186 38.460 0.038 0.000 0.987 112 Y HN 0.234 nan 8.280 nan 0.000 0.509 113 G N -0.407 108.473 108.800 0.134 0.000 2.440 113 G HA2 -0.333 3.627 3.960 0.000 0.000 0.218 113 G HA3 -0.333 3.627 3.960 0.000 0.000 0.218 113 G C 1.785 176.740 174.900 0.091 0.000 1.154 113 G CA 1.209 46.373 45.100 0.106 0.000 0.767 113 G HN 0.187 nan 8.290 nan 0.000 0.552 114 R N -0.407 120.102 120.500 0.015 0.000 2.081 114 R HA -0.053 4.287 4.340 0.000 0.000 0.235 114 R C 2.179 178.586 176.300 0.178 0.000 1.131 114 R CA 1.229 57.345 56.100 0.027 0.000 0.960 114 R CB -0.703 29.537 30.300 -0.099 0.000 0.856 114 R HN 0.484 nan 8.270 nan 0.000 0.436 115 W N -0.052 121.264 121.300 0.027 0.000 2.407 115 W HA -0.015 4.645 4.660 0.000 0.000 0.305 115 W C 2.088 178.650 176.519 0.071 0.000 1.196 115 W CA 1.488 58.855 57.345 0.037 0.000 1.311 115 W CB -0.916 28.564 29.460 0.033 0.000 1.135 115 W HN 0.137 nan 8.180 nan 0.000 0.514 116 V N -3.242 116.863 119.914 0.318 0.000 3.129 116 V HA -0.017 4.104 4.120 0.000 0.000 0.259 116 V C 1.648 177.882 176.094 0.234 0.000 1.116 116 V CA 1.884 64.310 62.300 0.211 0.000 1.127 116 V CB -0.945 30.877 31.823 -0.002 0.000 0.742 116 V HN -0.042 nan 8.190 nan 0.000 0.474 117 T N 1.606 116.272 114.554 0.186 0.000 2.937 117 T HA -0.084 4.266 4.350 0.000 0.000 0.260 117 T C 2.107 176.875 174.700 0.114 0.000 1.051 117 T CA 1.801 63.986 62.100 0.141 0.000 1.141 117 T CB -0.280 68.659 68.868 0.118 0.000 0.879 117 T HN 0.828 nan 8.240 nan 0.000 0.459 118 S N 1.000 116.777 115.700 0.128 0.000 2.440 118 S HA -0.108 4.362 4.470 0.000 0.000 0.240 118 S C 1.068 175.712 174.600 0.072 0.000 1.014 118 S CA 0.707 58.966 58.200 0.097 0.000 0.980 118 S CB -0.501 62.772 63.200 0.122 0.000 0.775 118 S HN 0.294 nan 8.310 nan 0.000 0.499 119 Q N 2.125 121.984 119.800 0.099 0.000 2.262 119 Q HA 0.544 4.884 4.340 0.000 0.000 0.272 119 Q C -0.075 175.916 176.000 -0.015 0.000 1.076 119 Q CA 0.414 56.255 55.803 0.064 0.000 0.905 119 Q CB 0.495 29.335 28.738 0.170 0.000 1.182 119 Q HN 0.512 nan 8.270 nan 0.000 0.390 120 A N 3.816 126.616 122.820 -0.033 0.000 2.517 120 A HA 0.355 4.675 4.320 0.000 0.000 0.284 120 A C 1.451 178.981 177.584 -0.091 0.000 1.195 120 A CA 0.809 52.817 52.037 -0.049 0.000 0.873 120 A CB -1.265 17.710 19.000 -0.041 0.000 1.055 120 A HN 1.195 nan 8.150 nan 0.000 0.538 121 G N 1.598 110.347 108.800 -0.085 0.000 2.396 121 G HA2 -0.183 3.777 3.960 0.000 0.000 0.242 121 G HA3 -0.183 3.777 3.960 0.000 0.000 0.242 121 G C 1.430 176.222 174.900 -0.180 0.000 1.069 121 G CA 1.318 46.356 45.100 -0.103 0.000 0.633 121 G HN 1.924 nan 8.290 nan 0.000 0.517 122 A N 0.676 123.314 122.820 -0.303 0.000 1.848 122 A HA 0.384 4.704 4.320 0.000 0.000 0.211 122 A C 1.332 178.511 177.584 -0.675 0.000 1.225 122 A CA 1.926 53.614 52.037 -0.583 0.000 0.637 122 A CB -0.720 17.715 19.000 -0.943 0.000 0.867 122 A HN 0.890 nan 8.150 nan 0.000 0.463 123 F N 0.959 120.678 119.950 -0.384 0.000 2.733 123 F HA 0.387 4.915 4.527 0.000 0.000 0.344 123 F C 1.733 177.295 175.800 -0.397 0.000 1.179 123 F CA -0.366 57.139 58.000 -0.824 0.000 1.316 123 F CB -0.991 37.511 39.000 -0.830 0.000 1.577 123 F HN 0.268 nan 8.300 nan 0.000 0.591 124 G N 1.045 109.768 108.800 -0.128 0.000 2.480 124 G HA2 -0.230 3.730 3.960 0.000 0.000 0.216 124 G HA3 -0.230 3.730 3.960 0.000 0.000 0.216 124 G C 0.321 175.267 174.900 0.077 0.000 1.200 124 G CA 0.803 45.899 45.100 -0.007 0.000 0.782 124 G HN 0.478 nan 8.290 nan 0.000 0.554 125 D N -0.988 119.505 120.400 0.154 0.000 2.943 125 D HA 0.329 4.969 4.640 0.000 0.000 0.347 125 D C -0.699 175.799 176.300 0.330 0.000 1.305 125 D CA -0.912 53.200 54.000 0.187 0.000 0.870 125 D CB -0.055 40.815 40.800 0.116 0.000 1.081 125 D HN 0.148 nan 8.370 nan 0.000 0.492 126 Y N 0.488 120.848 120.300 0.100 0.000 2.295 126 Y HA 0.513 5.064 4.550 0.000 0.000 0.331 126 Y C 1.006 176.946 175.900 0.066 0.000 1.311 126 Y CA -1.579 56.578 58.100 0.095 0.000 1.430 126 Y CB 1.015 39.553 38.460 0.130 0.000 1.339 126 Y HN 0.078 nan 8.280 nan 0.000 0.552 127 V N -1.060 118.949 119.914 0.159 0.000 3.001 127 V HA 0.764 4.884 4.120 0.000 0.000 0.314 127 V C -1.049 175.099 176.094 0.090 0.000 1.099 127 V CA -1.210 61.149 62.300 0.099 0.000 0.989 127 V CB 1.509 33.360 31.823 0.046 0.000 1.040 127 V HN 0.335 nan 8.190 nan 0.000 0.434 128 V N 1.803 121.763 119.914 0.078 0.000 2.328 128 V HA 0.519 4.639 4.120 0.000 0.000 0.278 128 V C 0.328 176.458 176.094 0.059 0.000 1.021 128 V CA -0.065 62.280 62.300 0.075 0.000 0.838 128 V CB 1.123 32.995 31.823 0.081 0.000 0.999 128 V HN 1.081 nan 8.190 nan 0.000 0.447 129 T N 4.492 119.090 114.554 0.073 0.000 2.875 129 T HA 0.535 4.885 4.350 0.000 0.000 0.284 129 T C 0.015 174.771 174.700 0.092 0.000 0.995 129 T CA -0.616 61.525 62.100 0.069 0.000 1.060 129 T CB 1.458 70.364 68.868 0.064 0.000 0.967 129 T HN 0.718 nan 8.240 nan 0.000 0.476 130 R N 2.106 122.645 120.500 0.065 0.000 2.410 130 R HA 0.189 4.529 4.340 0.000 0.000 0.288 130 R C -0.355 176.004 176.300 0.098 0.000 1.051 130 R CA -0.543 55.600 56.100 0.071 0.000 1.021 130 R CB 0.539 30.858 30.300 0.032 0.000 1.032 130 R HN 0.648 nan 8.270 nan 0.000 0.481 131 D N 3.605 124.094 120.400 0.148 0.000 2.312 131 D HA 0.066 4.706 4.640 0.000 0.000 0.252 131 D C -0.482 175.862 176.300 0.074 0.000 1.150 131 D CA 0.028 54.113 54.000 0.142 0.000 0.870 131 D CB 1.771 42.732 40.800 0.267 0.000 1.153 131 D HN 0.372 nan 8.370 nan 0.000 0.457 132 V N 3.515 123.456 119.914 0.045 0.000 3.398 132 V HA 0.006 4.126 4.120 0.000 0.000 0.298 132 V C 0.074 176.180 176.094 0.020 0.000 1.496 132 V CA -0.215 62.101 62.300 0.027 0.000 1.044 132 V CB 0.310 32.142 31.823 0.015 0.000 0.880 132 V HN 0.609 nan 8.190 nan 0.000 0.443 133 D N 1.094 121.506 120.400 0.020 0.000 2.648 133 D HA 0.045 4.686 4.640 0.000 0.000 0.229 133 D C 1.387 177.697 176.300 0.016 0.000 1.119 133 D CA 1.043 55.050 54.000 0.012 0.000 0.850 133 D CB 1.592 42.397 40.800 0.008 0.000 1.169 133 D HN 0.339 nan 8.370 nan 0.000 0.489 134 A N 5.119 127.945 122.820 0.010 0.000 1.859 134 A HA -0.273 4.047 4.320 0.000 0.000 0.218 134 A C 1.964 179.556 177.584 0.014 0.000 1.209 134 A CA 1.779 53.822 52.037 0.010 0.000 0.639 134 A CB -0.642 18.362 19.000 0.006 0.000 0.835 134 A HN 0.786 nan 8.150 nan 0.000 0.450 135 E N -0.060 120.148 120.200 0.013 0.000 2.114 135 E HA -0.241 4.109 4.350 0.000 0.000 0.199 135 E C 1.647 178.258 176.600 0.020 0.000 1.008 135 E CA 1.753 58.161 56.400 0.014 0.000 0.810 135 E CB -0.476 29.231 29.700 0.012 0.000 0.739 135 E HN 0.649 nan 8.360 nan 0.000 0.456 136 D N 0.390 120.806 120.400 0.026 0.000 2.149 136 D HA -0.063 4.577 4.640 0.000 0.000 0.201 136 D C 2.158 178.476 176.300 0.030 0.000 0.972 136 D CA 0.404 54.424 54.000 0.034 0.000 0.835 136 D CB -0.291 40.540 40.800 0.052 0.000 0.966 136 D HN 0.149 nan 8.370 nan 0.000 0.476 137 L N 1.183 122.422 121.223 0.028 0.000 2.141 137 L HA -0.113 4.227 4.340 0.000 0.000 0.209 137 L C 1.475 178.357 176.870 0.021 0.000 1.094 137 L CA 1.103 55.957 54.840 0.024 0.000 0.763 137 L CB -0.503 41.569 42.059 0.022 0.000 0.908 137 L HN 0.169 nan 8.230 nan 0.000 0.437 138 N N -0.037 118.674 118.700 0.018 0.000 2.230 138 N HA 0.030 4.770 4.740 0.000 0.000 0.202 138 N C 1.242 176.762 175.510 0.016 0.000 1.119 138 N CA 0.673 53.733 53.050 0.016 0.000 0.851 138 N CB 0.277 38.772 38.487 0.014 0.000 0.990 138 N HN 0.088 nan 8.380 nan 0.000 0.497 139 A N 0.418 123.249 122.820 0.018 0.000 1.970 139 A HA 0.167 4.487 4.320 0.000 0.000 0.216 139 A C 1.072 178.667 177.584 0.018 0.000 1.170 139 A CA 0.913 52.960 52.037 0.018 0.000 0.645 139 A CB -0.337 18.675 19.000 0.020 0.000 0.816 139 A HN 0.265 nan 8.150 nan 0.000 0.447 140 V N -3.519 116.407 119.914 0.020 0.000 2.732 140 V HA 0.663 4.783 4.120 0.000 0.000 0.310 140 V C -3.131 172.976 176.094 0.022 0.000 1.053 140 V CA -2.839 59.474 62.300 0.022 0.000 0.957 140 V CB 1.252 33.090 31.823 0.024 0.000 1.018 140 V HN 0.088 nan 8.190 nan 0.000 0.452 141 P HA 0.354 nan 4.420 nan 0.000 0.272 141 P C 0.676 177.990 177.300 0.024 0.000 1.230 141 P CA -0.448 62.665 63.100 0.023 0.000 0.788 141 P CB 0.498 32.212 31.700 0.024 0.000 0.949 142 R N 1.089 121.601 120.500 0.021 0.000 2.196 142 R HA -0.221 4.120 4.340 0.000 0.000 0.244 142 R C 1.663 177.975 176.300 0.020 0.000 1.121 142 R CA 1.948 58.060 56.100 0.020 0.000 0.930 142 R CB -1.254 29.057 30.300 0.018 0.000 0.890 142 R HN 0.558 nan 8.270 nan 0.000 0.435 143 Q N -0.142 119.671 119.800 0.022 0.000 2.403 143 Q HA 0.087 4.428 4.340 0.000 0.000 0.203 143 Q C 0.019 176.046 176.000 0.045 0.000 0.932 143 Q CA 0.248 56.063 55.803 0.021 0.000 0.945 143 Q CB 0.165 28.913 28.738 0.017 0.000 1.045 143 Q HN 0.211 nan 8.270 nan 0.000 0.511 144 T N 1.765 116.349 114.554 0.051 0.000 2.761 144 T HA 0.337 4.687 4.350 0.000 0.000 0.296 144 T C -0.023 174.706 174.700 0.049 0.000 0.934 144 T CA -0.098 62.044 62.100 0.070 0.000 1.091 144 T CB 0.354 69.254 68.868 0.054 0.000 0.896 144 T HN -0.074 nan 8.240 nan 0.000 0.515 145 I N 4.218 124.824 120.570 0.059 0.000 2.378 145 I HA 0.430 4.600 4.170 0.000 0.000 0.291 145 I C -0.156 175.975 176.117 0.022 0.000 0.992 145 I CA -0.474 60.841 61.300 0.024 0.000 1.154 145 I CB 1.519 39.507 38.000 -0.020 0.000 1.315 145 I HN 0.556 nan 8.210 nan 0.000 0.448 146 I N 7.035 127.606 120.570 0.002 0.000 2.354 146 I HA 0.461 4.631 4.170 0.000 0.000 0.292 146 I C -0.296 175.793 176.117 -0.047 0.000 0.989 146 I CA -0.202 61.071 61.300 -0.046 0.000 1.188 146 I CB 0.994 38.983 38.000 -0.019 0.000 1.342 146 I HN 0.431 nan 8.210 nan 0.000 0.457 147 M N 5.507 125.015 119.600 -0.153 0.000 2.662 147 M HA 0.508 4.988 4.480 0.000 0.000 0.310 147 M C -1.506 174.630 176.300 -0.274 0.000 1.204 147 M CA -0.525 54.714 55.300 -0.102 0.000 0.891 147 M CB 2.371 34.918 32.600 -0.089 0.000 1.732 147 M HN 0.278 nan 8.290 nan 0.000 0.467 148 Y N 1.086 121.363 120.300 -0.039 0.000 2.376 148 Y HA 0.589 5.139 4.550 0.000 0.000 0.340 148 Y C -0.679 175.203 175.900 -0.030 0.000 0.965 148 Y CA -0.703 57.374 58.100 -0.039 0.000 1.078 148 Y CB 2.030 40.469 38.460 -0.035 0.000 1.193 148 Y HN 0.539 nan 8.280 nan 0.000 0.452 149 M N 5.645 125.304 119.600 0.099 0.000 2.066 149 M HA 0.485 4.965 4.480 0.000 0.000 0.340 149 M C -1.061 175.256 176.300 0.030 0.000 1.053 149 M CA -0.271 55.093 55.300 0.107 0.000 0.983 149 M CB 0.248 32.916 32.600 0.113 0.000 1.520 149 M HN 0.673 nan 8.290 nan 0.000 0.428 150 R N 2.743 123.161 120.500 -0.137 0.000 2.867 150 R HA 0.740 5.080 4.340 0.000 0.000 0.268 150 R C -0.964 174.947 176.300 -0.649 0.000 1.014 150 R CA -1.256 54.569 56.100 -0.458 0.000 0.946 150 R CB 1.286 31.460 30.300 -0.210 0.000 1.208 150 R HN 0.391 nan 8.270 nan 0.000 0.477 151 V N 2.321 121.731 119.914 -0.840 0.000 2.540 151 V HA 0.036 4.157 4.120 0.000 0.000 0.297 151 V C 0.443 176.452 176.094 -0.141 0.000 1.024 151 V CA -0.047 61.993 62.300 -0.434 0.000 1.105 151 V CB 0.189 31.887 31.823 -0.207 0.000 0.938 151 V HN 0.582 nan 8.190 nan 0.000 0.482 152 R N 5.083 125.568 120.500 -0.024 0.000 2.549 152 R HA -0.004 4.336 4.340 0.000 0.000 0.336 152 R C 0.469 176.761 176.300 -0.012 0.000 0.891 152 R CA 0.772 56.870 56.100 -0.003 0.000 1.102 152 R CB -0.050 30.267 30.300 0.030 0.000 0.899 152 R HN 1.000 nan 8.270 nan 0.000 0.407 153 S N 1.792 117.480 115.700 -0.021 0.000 2.545 153 S HA 0.203 4.673 4.470 0.000 0.000 0.275 153 S C 0.422 175.012 174.600 -0.016 0.000 1.299 153 S CA -0.848 57.343 58.200 -0.014 0.000 1.048 153 S CB 1.332 64.526 63.200 -0.010 0.000 0.938 153 S HN 0.515 nan 8.310 nan 0.000 0.496 154 S N 2.650 118.336 115.700 -0.024 0.000 2.600 154 S HA 0.614 5.084 4.470 0.000 0.000 0.265 154 S C 0.447 175.018 174.600 -0.049 0.000 1.325 154 S CA -0.591 57.581 58.200 -0.046 0.000 1.002 154 S CB 0.242 63.405 63.200 -0.062 0.000 0.921 154 S HN 1.361 nan 8.310 nan 0.000 0.554 155 A N 1.875 124.645 122.820 -0.084 0.000 2.425 155 A HA 0.516 4.836 4.320 0.000 0.000 0.249 155 A C 1.011 178.543 177.584 -0.087 0.000 1.084 155 A CA -0.252 51.740 52.037 -0.075 0.000 0.781 155 A CB -0.588 18.324 19.000 -0.146 0.000 1.019 155 A HN 1.115 nan 8.150 nan 0.000 0.490 156 T N 0.002 114.553 114.554 -0.004 0.000 2.860 156 T HA 0.281 4.631 4.350 0.000 0.000 0.299 156 T C 0.836 175.423 174.700 -0.189 0.000 1.045 156 T CA 0.346 62.396 62.100 -0.084 0.000 1.071 156 T CB 0.208 69.156 68.868 0.132 0.000 0.985 156 T HN 0.649 nan 8.240 nan 0.000 0.537 157 H N 0.460 119.229 119.070 -0.503 0.000 2.457 157 H HA -0.006 4.550 4.556 0.000 0.000 0.294 157 H C 2.161 177.302 175.328 -0.311 0.000 1.064 157 H CA 1.801 57.681 56.048 -0.281 0.000 1.330 157 H CB -0.821 28.813 29.762 -0.214 0.000 1.395 157 H HN 0.754 nan 8.280 nan 0.000 0.541 158 H N -0.164 118.951 119.070 0.075 0.000 2.352 158 H HA -0.153 4.404 4.556 0.000 0.000 0.299 158 H C 1.822 176.913 175.328 -0.396 0.000 1.097 158 H CA 1.598 57.541 56.048 -0.175 0.000 1.311 158 H CB -0.464 29.226 29.762 -0.119 0.000 1.377 158 H HN 0.429 nan 8.280 nan 0.000 0.504 159 H N 0.858 119.840 119.070 -0.147 0.000 2.428 159 H HA -0.112 4.445 4.556 0.000 0.000 0.296 159 H C 2.172 177.522 175.328 0.037 0.000 1.062 159 H CA 1.307 57.309 56.048 -0.077 0.000 1.350 159 H CB -0.351 29.430 29.762 0.032 0.000 1.403 159 H HN 0.394 nan 8.280 nan 0.000 0.533 160 H N 1.583 120.680 119.070 0.045 0.000 2.518 160 H HA -0.166 4.390 4.556 0.000 0.000 0.294 160 H C 0.465 175.876 175.328 0.139 0.000 1.083 160 H CA 1.375 57.453 56.048 0.051 0.000 1.264 160 H CB -1.015 28.744 29.762 -0.005 0.000 1.370 160 H HN 0.493 nan 8.280 nan 0.000 0.560 161 H N 0.836 119.927 119.070 0.035 0.000 4.160 161 H HA 0.150 4.706 4.556 0.000 0.000 0.191 161 H C -0.256 174.970 175.328 -0.171 0.000 1.546 161 H CA 0.164 56.092 56.048 -0.201 0.000 1.415 161 H CB -1.999 27.632 29.762 -0.217 0.000 1.703 161 H HN 0.320 nan 8.280 nan 0.000 0.771 162 H N 0.000 119.271 119.070 0.335 0.000 2.539 162 H HA 0.000 4.556 4.556 0.000 0.000 0.296 162 H CA 0.000 56.184 56.048 0.227 0.000 1.023 162 H CB 0.000 29.833 29.762 0.118 0.000 1.292 162 H HN 0.000 nan 8.280 nan 0.000 0.496