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 3k2x_1_C DATA FIRST_RESID 1 DATA SEQUENCE MDFRIGQGYD VHQLVPGRPL IIGGVTIPYE RGLLGXXDAD VLLHAITDAL DATA SEQUENCE FGAAALGDIG RHFXXXXXXX XXXDSRALLR ECASRVAQAG FAIRNVDSTI DATA SEQUENCE IAQAPKLAPH IDAMRANIAA DLDLPLDRVN VKAKTNEKLG YLGRGEGIEA DATA SEQUENCE QAAALVVRE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.244 176.300 -0.094 0.000 1.140 1 M CA 0.000 55.276 55.300 -0.040 0.000 0.988 1 M CB 0.000 32.484 32.600 -0.193 0.000 1.302 2 D N 1.545 121.816 120.400 -0.215 0.000 2.619 2 D HA 0.563 5.203 4.640 -0.000 0.000 0.224 2 D C -1.085 175.153 176.300 -0.103 0.000 1.133 2 D CA 0.149 54.098 54.000 -0.084 0.000 1.017 2 D CB -1.188 39.584 40.800 -0.048 0.000 1.077 2 D HN 0.349 nan 8.370 nan 0.000 0.503 3 F N 1.963 121.962 119.950 0.082 0.000 2.418 3 F HA 0.417 4.944 4.527 -0.000 0.000 0.341 3 F C 1.309 177.153 175.800 0.072 0.000 1.120 3 F CA -0.163 57.884 58.000 0.079 0.000 1.232 3 F CB 0.759 39.787 39.000 0.047 0.000 1.175 3 F HN -0.095 nan 8.300 nan 0.000 0.569 4 R N 2.912 123.553 120.500 0.234 0.000 2.725 4 R HA 0.605 4.945 4.340 -0.000 0.000 0.277 4 R C -1.012 175.326 176.300 0.062 0.000 0.987 4 R CA -0.891 55.270 56.100 0.101 0.000 0.901 4 R CB 2.046 32.334 30.300 -0.019 0.000 1.207 4 R HN 0.790 nan 8.270 nan 0.000 0.463 5 I N -2.151 118.437 120.570 0.031 0.000 2.648 5 I HA 0.906 5.076 4.170 -0.000 0.000 0.304 5 I C 0.000 176.110 176.117 -0.011 0.000 1.009 5 I CA -0.848 60.460 61.300 0.013 0.000 1.114 5 I CB 2.512 40.522 38.000 0.018 0.000 1.293 5 I HN 0.544 nan 8.210 nan 0.000 0.449 6 G N 3.522 112.314 108.800 -0.012 0.000 2.619 6 G HA2 0.667 4.627 3.960 -0.000 0.000 0.296 6 G HA3 0.667 4.627 3.960 -0.000 0.000 0.296 6 G C -1.736 173.170 174.900 0.010 0.000 1.334 6 G CA -0.651 44.444 45.100 -0.008 0.000 0.934 6 G HN 0.856 nan 8.290 nan 0.000 0.476 7 Q N -0.754 119.061 119.800 0.025 0.000 2.345 7 Q HA 0.756 5.096 4.340 -0.000 0.000 0.275 7 Q C -0.514 175.527 176.000 0.067 0.000 1.063 7 Q CA -0.880 54.948 55.803 0.041 0.000 0.819 7 Q CB 1.983 30.744 28.738 0.038 0.000 1.356 7 Q HN 1.028 nan 8.270 nan 0.000 0.418 8 G N 0.703 109.556 108.800 0.088 0.000 2.612 8 G HA2 0.598 4.558 3.960 -0.000 0.000 0.298 8 G HA3 0.598 4.558 3.960 -0.000 0.000 0.298 8 G C -2.305 172.706 174.900 0.185 0.000 1.336 8 G CA -0.868 44.306 45.100 0.124 0.000 0.953 8 G HN 0.619 nan 8.290 nan 0.000 0.482 9 Y N 0.831 121.161 120.300 0.050 0.000 2.492 9 Y HA 0.648 5.198 4.550 0.000 0.000 0.346 9 Y C -1.683 174.252 175.900 0.059 0.000 0.997 9 Y CA -0.853 57.276 58.100 0.048 0.000 1.025 9 Y CB 2.786 41.268 38.460 0.036 0.000 1.263 9 Y HN 0.632 nan 8.280 nan 0.000 0.454 10 D N 3.126 123.146 120.400 -0.634 0.000 2.655 10 D HA 0.580 5.220 4.640 -0.000 0.000 0.229 10 D C -2.040 173.849 176.300 -0.685 0.000 1.229 10 D CA -0.249 53.441 54.000 -0.515 0.000 0.807 10 D CB 2.662 43.416 40.800 -0.076 0.000 1.514 10 D HN 0.543 nan 8.370 nan 0.000 0.444 11 V N 2.884 122.489 119.914 -0.515 0.000 3.012 11 V HA 0.585 4.705 4.120 -0.000 0.000 0.307 11 V C -1.773 174.071 176.094 -0.417 0.000 1.166 11 V CA -0.313 61.794 62.300 -0.322 0.000 0.974 11 V CB 2.137 33.852 31.823 -0.179 0.000 1.040 11 V HN 0.713 nan 8.190 nan 0.000 0.428 12 H N 3.409 122.464 119.070 -0.026 0.000 2.930 12 H HA 0.444 5.000 4.556 0.000 0.000 0.371 12 H C -0.962 174.369 175.328 0.005 0.000 1.169 12 H CA -0.602 55.442 56.048 -0.007 0.000 1.157 12 H CB 2.294 32.051 29.762 -0.007 0.000 1.789 12 H HN 0.682 nan 8.280 nan 0.000 0.547 13 Q N 1.574 121.453 119.800 0.133 0.000 2.352 13 Q HA 0.262 4.602 4.340 -0.000 0.000 0.260 13 Q C -0.141 175.918 176.000 0.098 0.000 0.976 13 Q CA -0.273 55.581 55.803 0.086 0.000 0.881 13 Q CB 1.326 30.096 28.738 0.053 0.000 1.235 13 Q HN 0.283 nan 8.270 nan 0.000 0.419 14 L N 3.167 124.448 121.223 0.095 0.000 2.265 14 L HA 0.396 4.736 4.340 -0.000 0.000 0.288 14 L C -0.283 176.630 176.870 0.072 0.000 1.058 14 L CA -0.653 54.248 54.840 0.101 0.000 0.809 14 L CB 0.899 43.047 42.059 0.148 0.000 1.179 14 L HN 0.413 nan 8.230 nan 0.000 0.429 15 V N 2.066 122.011 119.914 0.052 0.000 2.962 15 V HA 0.685 4.805 4.120 -0.000 0.000 0.313 15 V C -2.709 173.389 176.094 0.005 0.000 1.099 15 V CA -2.643 59.672 62.300 0.025 0.000 0.971 15 V CB 1.858 33.694 31.823 0.022 0.000 1.028 15 V HN 0.427 nan 8.190 nan 0.000 0.430 16 P HA 0.358 nan 4.420 nan 0.000 0.269 16 P C 0.892 178.180 177.300 -0.020 0.000 1.215 16 P CA 1.781 64.864 63.100 -0.028 0.000 0.780 16 P CB 0.812 32.495 31.700 -0.027 0.000 0.898 17 G N 0.688 109.472 108.800 -0.027 0.000 2.160 17 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.251 17 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.251 17 G C -0.019 174.873 174.900 -0.014 0.000 1.008 17 G CA -0.285 44.803 45.100 -0.020 0.000 0.724 17 G HN 0.544 nan 8.290 nan 0.000 0.514 18 R N -0.325 120.169 120.500 -0.011 0.000 2.686 18 R HA 0.462 4.802 4.340 -0.000 0.000 0.286 18 R C -2.836 173.462 176.300 -0.004 0.000 0.969 18 R CA -1.921 54.173 56.100 -0.009 0.000 0.898 18 R CB 1.875 32.170 30.300 -0.008 0.000 1.183 18 R HN 0.033 nan 8.270 nan 0.000 0.456 19 P HA 0.078 nan 4.420 nan 0.000 0.271 19 P C -0.569 176.727 177.300 -0.006 0.000 1.218 19 P CA -0.590 62.506 63.100 -0.007 0.000 0.780 19 P CB 0.515 32.202 31.700 -0.021 0.000 0.901 20 L N 4.780 126.010 121.223 0.012 0.000 2.261 20 L HA 0.375 4.715 4.340 -0.000 0.000 0.289 20 L C -0.833 175.999 176.870 -0.064 0.000 1.059 20 L CA 0.155 54.992 54.840 -0.005 0.000 0.816 20 L CB -0.647 41.436 42.059 0.039 0.000 1.191 20 L HN 0.239 nan 8.230 nan 0.000 0.431 21 I N 6.809 127.330 120.570 -0.082 0.000 2.410 21 I HA 0.436 4.606 4.170 -0.000 0.000 0.286 21 I C -0.654 175.393 176.117 -0.116 0.000 1.009 21 I CA -0.250 60.989 61.300 -0.101 0.000 1.111 21 I CB 1.349 39.293 38.000 -0.093 0.000 1.262 21 I HN 0.476 nan 8.210 nan 0.000 0.443 22 I N 4.904 125.405 120.570 -0.114 0.000 2.534 22 I HA 0.403 4.573 4.170 -0.000 0.000 0.288 22 I C 0.820 176.890 176.117 -0.079 0.000 1.077 22 I CA -0.607 60.632 61.300 -0.102 0.000 1.051 22 I CB 2.055 39.997 38.000 -0.096 0.000 1.234 22 I HN 0.801 nan 8.210 nan 0.000 0.425 23 G N 3.985 112.743 108.800 -0.070 0.000 2.258 23 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.274 23 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.274 23 G C 1.018 175.891 174.900 -0.044 0.000 1.021 23 G CA 0.669 45.741 45.100 -0.046 0.000 0.798 23 G HN 1.665 nan 8.290 nan 0.000 0.507 24 G N -3.161 105.604 108.800 -0.059 0.000 2.184 24 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.264 24 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.264 24 G C 0.426 175.297 174.900 -0.049 0.000 0.975 24 G CA 0.650 45.720 45.100 -0.051 0.000 0.642 24 G HN 1.689 nan 8.290 nan 0.000 0.536 25 V N 1.818 121.697 119.914 -0.059 0.000 2.407 25 V HA 0.507 4.627 4.120 -0.000 0.000 0.278 25 V C 0.785 176.814 176.094 -0.109 0.000 1.037 25 V CA -0.008 62.252 62.300 -0.067 0.000 0.900 25 V CB 1.525 33.317 31.823 -0.052 0.000 0.983 25 V HN 0.270 nan 8.190 nan 0.000 0.459 26 T N 7.079 121.578 114.554 -0.092 0.000 2.752 26 T HA 0.491 4.841 4.350 -0.000 0.000 0.295 26 T C -0.054 174.549 174.700 -0.162 0.000 0.923 26 T CA 0.243 62.283 62.100 -0.100 0.000 1.112 26 T CB -0.093 68.742 68.868 -0.055 0.000 0.884 26 T HN 0.389 nan 8.240 nan 0.000 0.525 27 I N 6.552 126.998 120.570 -0.205 0.000 2.362 27 I HA 0.307 4.477 4.170 -0.000 0.000 0.289 27 I C -1.988 174.078 176.117 -0.085 0.000 0.994 27 I CA -2.807 58.309 61.300 -0.307 0.000 1.158 27 I CB 1.710 39.447 38.000 -0.439 0.000 1.315 27 I HN 0.342 nan 8.210 nan 0.000 0.451 28 P HA 0.098 nan 4.420 nan 0.000 0.267 28 P C -1.323 176.080 177.300 0.172 0.000 1.209 28 P CA 0.345 63.483 63.100 0.064 0.000 0.763 28 P CB 0.430 32.171 31.700 0.067 0.000 0.816 29 Y N 0.292 120.577 120.300 -0.024 0.000 2.620 29 Y HA 0.306 4.856 4.550 -0.000 0.000 0.331 29 Y C 1.201 177.092 175.900 -0.014 0.000 1.173 29 Y CA -0.153 57.937 58.100 -0.017 0.000 1.076 29 Y CB 0.565 39.009 38.460 -0.026 0.000 1.336 29 Y HN 0.286 nan 8.280 nan 0.000 0.459 30 E N 3.023 122.871 120.200 -0.587 0.000 2.268 30 E HA 0.097 4.447 4.350 -0.000 0.000 0.195 30 E C 0.249 176.661 176.600 -0.313 0.000 0.995 30 E CA 1.342 57.495 56.400 -0.413 0.000 0.836 30 E CB 0.039 29.475 29.700 -0.440 0.000 0.763 30 E HN 0.545 nan 8.360 nan 0.000 0.491 31 R N -2.607 117.681 120.500 -0.354 0.000 2.912 31 R HA 0.689 5.029 4.340 -0.000 0.000 0.262 31 R C 0.009 176.385 176.300 0.126 0.000 1.057 31 R CA -0.286 55.776 56.100 -0.062 0.000 0.981 31 R CB 2.426 32.711 30.300 -0.026 0.000 1.201 31 R HN 0.269 nan 8.270 nan 0.000 0.484 32 G N 0.308 109.158 108.800 0.083 0.000 2.766 32 G HA2 0.545 4.505 3.960 -0.000 0.000 0.288 32 G HA3 0.545 4.505 3.960 -0.000 0.000 0.288 32 G C -1.394 173.531 174.900 0.041 0.000 1.408 32 G CA -0.863 44.278 45.100 0.069 0.000 0.852 32 G HN 0.257 nan 8.290 nan 0.000 0.487 33 L N 0.171 121.393 121.223 -0.002 0.000 2.350 33 L HA 0.499 4.839 4.340 -0.000 0.000 0.275 33 L C -0.306 176.528 176.870 -0.059 0.000 1.099 33 L CA -0.725 54.102 54.840 -0.021 0.000 0.808 33 L CB 1.530 43.545 42.059 -0.073 0.000 1.149 33 L HN 0.364 nan 8.230 nan 0.000 0.442 34 L N 2.498 123.715 121.223 -0.009 0.000 2.295 34 L HA 0.907 5.247 4.340 -0.000 0.000 0.285 34 L C 0.045 176.919 176.870 0.006 0.000 1.035 34 L CA 0.449 55.291 54.840 0.004 0.000 0.806 34 L CB 1.268 43.357 42.059 0.051 0.000 1.214 34 L HN 0.665 nan 8.230 nan 0.000 0.426 39 A N 0.827 123.504 122.820 -0.239 0.000 2.745 39 A HA -0.192 4.128 4.320 -0.000 0.000 0.296 39 A C 0.154 177.373 177.584 -0.608 0.000 1.500 39 A CA 0.962 52.662 52.037 -0.561 0.000 0.766 39 A CB -1.987 16.643 19.000 -0.615 0.000 1.030 39 A HN 0.430 nan 8.150 nan 0.000 0.489 40 D N 0.218 120.237 120.400 -0.634 0.000 2.416 40 D HA 0.264 4.904 4.640 -0.000 0.000 0.240 40 D C 1.272 177.244 176.300 -0.547 0.000 1.250 40 D CA 0.827 54.544 54.000 -0.470 0.000 0.967 40 D CB 0.824 41.443 40.800 -0.301 0.000 1.059 40 D HN 0.437 nan 8.370 nan 0.000 0.512 41 V N 5.413 125.176 119.914 -0.251 0.000 2.332 41 V HA -0.243 3.877 4.120 -0.000 0.000 0.248 41 V C 2.160 178.233 176.094 -0.035 0.000 1.055 41 V CA 1.534 63.816 62.300 -0.030 0.000 1.038 41 V CB -0.279 31.582 31.823 0.063 0.000 0.651 41 V HN 0.548 nan 8.190 nan 0.000 0.450 42 L N -0.244 120.940 121.223 -0.065 0.000 2.027 42 L HA -0.086 4.254 4.340 -0.000 0.000 0.206 42 L C 2.191 179.058 176.870 -0.006 0.000 1.074 42 L CA 2.127 56.948 54.840 -0.032 0.000 0.745 42 L CB -0.640 41.396 42.059 -0.039 0.000 0.898 42 L HN 0.303 nan 8.230 nan 0.000 0.433 43 L N -1.352 119.853 121.223 -0.029 0.000 2.093 43 L HA -0.216 4.124 4.340 -0.000 0.000 0.208 43 L C 2.534 179.495 176.870 0.150 0.000 1.085 43 L CA 1.329 56.185 54.840 0.028 0.000 0.755 43 L CB -0.891 41.171 42.059 0.004 0.000 0.904 43 L HN 0.450 nan 8.230 nan 0.000 0.435 44 H N -0.389 118.709 119.070 0.047 0.000 2.353 44 H HA -0.137 4.419 4.556 -0.000 0.000 0.300 44 H C 2.360 177.732 175.328 0.072 0.000 1.090 44 H CA 0.786 56.888 56.048 0.090 0.000 1.327 44 H CB 0.164 30.005 29.762 0.132 0.000 1.383 44 H HN 0.397 nan 8.280 nan 0.000 0.508 45 A N 1.085 124.005 122.820 0.166 0.000 1.902 45 A HA -0.127 4.193 4.320 -0.000 0.000 0.217 45 A C 2.395 180.024 177.584 0.075 0.000 1.181 45 A CA 1.173 53.268 52.037 0.097 0.000 0.623 45 A CB -0.620 18.406 19.000 0.044 0.000 0.818 45 A HN 0.285 nan 8.150 nan 0.000 0.443 46 I N -0.468 120.134 120.570 0.053 0.000 2.226 46 I HA -0.226 3.944 4.170 -0.000 0.000 0.245 46 I C 2.597 178.704 176.117 -0.017 0.000 1.100 46 I CA 1.694 63.003 61.300 0.015 0.000 1.374 46 I CB -0.609 37.392 38.000 0.002 0.000 1.057 46 I HN 0.254 nan 8.210 nan 0.000 0.413 47 T N 0.012 114.567 114.554 0.002 0.000 2.684 47 T HA -0.230 4.120 4.350 -0.000 0.000 0.267 47 T C 1.572 176.232 174.700 -0.066 0.000 1.036 47 T CA 1.821 63.873 62.100 -0.080 0.000 1.148 47 T CB -0.328 68.585 68.868 0.075 0.000 0.863 47 T HN 0.289 nan 8.240 nan 0.000 0.436 48 D N 0.834 121.297 120.400 0.105 0.000 2.117 48 D HA 0.005 4.645 4.640 -0.000 0.000 0.197 48 D C 2.304 178.664 176.300 0.100 0.000 0.987 48 D CA 1.164 55.266 54.000 0.170 0.000 0.829 48 D CB -0.470 40.427 40.800 0.161 0.000 0.961 48 D HN 0.376 nan 8.370 nan 0.000 0.460 49 A N 0.257 123.104 122.820 0.046 0.000 1.908 49 A HA -0.150 4.170 4.320 -0.000 0.000 0.218 49 A C 2.387 179.954 177.584 -0.028 0.000 1.181 49 A CA 1.050 53.097 52.037 0.017 0.000 0.627 49 A CB -0.758 18.249 19.000 0.012 0.000 0.818 49 A HN 0.256 nan 8.150 nan 0.000 0.445 50 L N -2.152 119.014 121.223 -0.096 0.000 2.027 50 L HA -0.130 4.210 4.340 -0.000 0.000 0.206 50 L C 2.465 179.242 176.870 -0.155 0.000 1.074 50 L CA 1.122 55.859 54.840 -0.172 0.000 0.745 50 L CB -0.554 41.343 42.059 -0.270 0.000 0.898 50 L HN 0.337 nan 8.230 nan 0.000 0.433 51 F N 0.411 120.308 119.950 -0.087 0.000 2.171 51 F HA -0.125 4.402 4.527 -0.000 0.000 0.300 51 F C 2.453 178.202 175.800 -0.085 0.000 1.090 51 F CA 1.183 59.119 58.000 -0.108 0.000 1.293 51 F CB -1.434 37.501 39.000 -0.109 0.000 1.013 51 F HN 0.017 nan 8.300 nan 0.000 0.486 52 G N -0.613 108.259 108.800 0.121 0.000 2.421 52 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.216 52 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.216 52 G C 1.929 176.811 174.900 -0.031 0.000 1.171 52 G CA 0.881 46.009 45.100 0.046 0.000 0.775 52 G HN 0.453 nan 8.290 nan 0.000 0.543 53 A N 0.948 123.719 122.820 -0.081 0.000 1.933 53 A HA 0.330 4.650 4.320 -0.000 0.000 0.218 53 A C 2.579 179.941 177.584 -0.370 0.000 1.175 53 A CA 2.082 54.018 52.037 -0.168 0.000 0.628 53 A CB -0.511 18.396 19.000 -0.156 0.000 0.814 53 A HN 0.841 nan 8.150 nan 0.000 0.444 54 A N -1.583 120.990 122.820 -0.411 0.000 2.251 54 A HA 0.509 4.829 4.320 -0.000 0.000 0.209 54 A C 1.347 178.806 177.584 -0.209 0.000 1.187 54 A CA 1.031 52.657 52.037 -0.686 0.000 0.823 54 A CB -1.016 17.739 19.000 -0.408 0.000 0.846 54 A HN 1.994 nan 8.150 nan 0.000 0.486 55 A N -1.074 121.692 122.820 -0.090 0.000 2.640 55 A HA -0.160 4.160 4.320 -0.000 0.000 0.300 55 A C 0.651 178.270 177.584 0.059 0.000 1.499 55 A CA 1.224 53.267 52.037 0.009 0.000 0.759 55 A CB -2.240 16.775 19.000 0.025 0.000 1.048 55 A HN 0.679 nan 8.150 nan 0.000 0.450 56 L N -1.209 120.073 121.223 0.099 0.000 2.769 56 L HA 0.480 4.820 4.340 -0.000 0.000 0.240 56 L C 1.639 178.541 176.870 0.053 0.000 1.163 56 L CA 0.454 55.376 54.840 0.136 0.000 0.962 56 L CB -0.244 41.981 42.059 0.277 0.000 1.258 56 L HN 1.433 nan 8.230 nan 0.000 0.513 57 G N 1.547 110.351 108.800 0.007 0.000 2.662 57 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.236 57 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.236 57 G C -0.953 173.925 174.900 -0.037 0.000 1.212 57 G CA 0.052 45.117 45.100 -0.059 0.000 0.968 57 G HN 0.444 nan 8.290 nan 0.000 0.576 58 D N -1.561 118.765 120.400 -0.123 0.000 2.626 58 D HA 0.602 5.241 4.640 -0.000 0.000 0.278 58 D C 1.197 177.399 176.300 -0.163 0.000 1.211 58 D CA -0.113 53.861 54.000 -0.043 0.000 0.903 58 D CB 0.585 41.396 40.800 0.018 0.000 1.408 58 D HN 0.887 nan 8.370 nan 0.000 0.454 59 I N 0.211 120.810 120.570 0.049 0.000 2.194 59 I HA -0.131 4.039 4.170 -0.000 0.000 0.246 59 I C 1.993 178.092 176.117 -0.031 0.000 1.093 59 I CA 2.200 63.551 61.300 0.085 0.000 1.355 59 I CB -0.302 37.824 38.000 0.209 0.000 1.046 59 I HN 0.639 nan 8.210 nan 0.000 0.413 60 G N 0.758 109.543 108.800 -0.026 0.000 2.432 60 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.219 60 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.219 60 G C 1.674 176.514 174.900 -0.099 0.000 1.135 60 G CA 0.808 45.890 45.100 -0.031 0.000 0.767 60 G HN 0.549 nan 8.290 nan 0.000 0.550 61 R N -1.390 118.996 120.500 -0.190 0.000 2.275 61 R HA 0.159 4.499 4.340 -0.000 0.000 0.199 61 R C 1.797 177.818 176.300 -0.464 0.000 0.989 61 R CA 0.820 56.747 56.100 -0.288 0.000 1.016 61 R CB -0.398 29.717 30.300 -0.308 0.000 0.918 61 R HN 0.366 nan 8.270 nan 0.000 0.473 62 H N -1.043 117.698 119.070 -0.548 0.000 2.476 62 H HA 0.193 4.749 4.556 -0.000 0.000 0.292 62 H C -0.124 174.942 175.328 -0.436 0.000 1.019 62 H CA 0.536 56.137 56.048 -0.744 0.000 1.330 62 H CB 0.383 29.241 29.762 -1.507 0.000 1.451 62 H HN 0.049 nan 8.280 nan 0.000 0.535 75 S N -0.933 114.762 115.700 -0.008 0.000 2.453 75 S HA -0.022 4.448 4.470 -0.000 0.000 0.231 75 S C 1.597 176.194 174.600 -0.005 0.000 1.005 75 S CA 0.774 58.995 58.200 0.036 0.000 0.949 75 S CB -0.258 62.957 63.200 0.024 0.000 0.774 75 S HN 0.362 nan 8.310 nan 0.000 0.510 76 R N 1.124 121.605 120.500 -0.031 0.000 2.090 76 R HA 0.104 4.444 4.340 -0.000 0.000 0.228 76 R C 2.594 178.864 176.300 -0.050 0.000 1.110 76 R CA 1.072 57.152 56.100 -0.034 0.000 0.973 76 R CB -0.421 29.859 30.300 -0.032 0.000 0.869 76 R HN 0.383 nan 8.270 nan 0.000 0.440 77 A N 1.407 124.187 122.820 -0.067 0.000 1.902 77 A HA -0.123 4.197 4.320 -0.000 0.000 0.217 77 A C 2.154 179.646 177.584 -0.154 0.000 1.181 77 A CA 1.145 53.128 52.037 -0.090 0.000 0.623 77 A CB -0.507 18.438 19.000 -0.091 0.000 0.818 77 A HN 0.164 nan 8.150 nan 0.000 0.443 78 L N -1.171 119.920 121.223 -0.220 0.000 2.093 78 L HA -0.137 4.202 4.340 -0.000 0.000 0.208 78 L C 2.531 179.316 176.870 -0.141 0.000 1.085 78 L CA 1.002 55.592 54.840 -0.417 0.000 0.755 78 L CB -0.511 41.279 42.059 -0.448 0.000 0.904 78 L HN 0.459 nan 8.230 nan 0.000 0.435 79 L N -0.023 121.170 121.223 -0.050 0.000 2.093 79 L HA -0.139 4.201 4.340 -0.000 0.000 0.208 79 L C 2.702 179.553 176.870 -0.031 0.000 1.085 79 L CA 1.558 56.386 54.840 -0.020 0.000 0.755 79 L CB -0.427 41.624 42.059 -0.014 0.000 0.904 79 L HN 0.059 nan 8.230 nan 0.000 0.435 80 R N -0.560 119.922 120.500 -0.031 0.000 2.073 80 R HA -0.199 4.141 4.340 -0.000 0.000 0.234 80 R C 2.216 178.525 176.300 0.014 0.000 1.134 80 R CA 1.441 57.532 56.100 -0.015 0.000 0.952 80 R CB -0.399 29.890 30.300 -0.018 0.000 0.850 80 R HN 0.329 nan 8.270 nan 0.000 0.433 81 E N 0.709 120.928 120.200 0.031 0.000 2.077 81 E HA -0.203 4.147 4.350 -0.000 0.000 0.193 81 E C 1.941 178.677 176.600 0.227 0.000 0.989 81 E CA 1.361 57.848 56.400 0.145 0.000 0.800 81 E CB -0.513 29.284 29.700 0.162 0.000 0.746 81 E HN 0.335 nan 8.360 nan 0.000 0.452 82 C N 0.155 119.575 119.300 0.200 0.000 2.413 82 C HA -0.089 4.371 4.460 -0.000 0.000 0.277 82 C C 2.785 177.674 174.990 -0.168 0.000 1.228 82 C CA 1.797 60.728 59.018 -0.145 0.000 1.731 82 C CB -1.420 26.037 27.740 -0.471 0.000 2.042 82 C HN 0.547 nan 8.230 nan 0.000 0.468 83 A N -0.503 122.261 122.820 -0.093 0.000 1.940 83 A HA -0.148 4.172 4.320 -0.000 0.000 0.219 83 A C 2.448 180.037 177.584 0.007 0.000 1.176 83 A CA 2.351 54.356 52.037 -0.053 0.000 0.631 83 A CB -1.318 17.663 19.000 -0.032 0.000 0.814 83 A HN 0.709 nan 8.150 nan 0.000 0.446 84 S N -0.618 115.106 115.700 0.039 0.000 2.353 84 S HA -0.218 4.251 4.470 -0.000 0.000 0.222 84 S C 2.200 176.856 174.600 0.094 0.000 1.035 84 S CA 1.700 59.941 58.200 0.068 0.000 1.025 84 S CB -0.316 62.935 63.200 0.085 0.000 0.902 84 S HN 0.627 nan 8.310 nan 0.000 0.440 85 R N -0.037 120.538 120.500 0.125 0.000 2.096 85 R HA -0.019 4.321 4.340 -0.000 0.000 0.235 85 R C 2.271 178.670 176.300 0.165 0.000 1.127 85 R CA 1.424 57.625 56.100 0.169 0.000 0.968 85 R CB -0.538 29.910 30.300 0.247 0.000 0.861 85 R HN 0.318 nan 8.270 nan 0.000 0.440 86 V N 0.835 120.815 119.914 0.111 0.000 2.295 86 V HA -0.264 3.856 4.120 -0.000 0.000 0.246 86 V C 2.375 178.590 176.094 0.203 0.000 1.049 86 V CA 2.078 64.463 62.300 0.142 0.000 1.024 86 V CB -0.651 31.185 31.823 0.023 0.000 0.648 86 V HN 0.432 nan 8.190 nan 0.000 0.447 87 A N -0.760 122.133 122.820 0.121 0.000 1.930 87 A HA -0.270 4.050 4.320 -0.000 0.000 0.217 87 A C 2.163 179.793 177.584 0.076 0.000 1.175 87 A CA 1.914 54.006 52.037 0.092 0.000 0.627 87 A CB -0.504 18.530 19.000 0.056 0.000 0.815 87 A HN 0.558 nan 8.150 nan 0.000 0.443 88 Q N -0.228 119.627 119.800 0.091 0.000 2.170 88 Q HA -0.023 4.317 4.340 -0.000 0.000 0.203 88 Q C 1.803 177.845 176.000 0.071 0.000 0.976 88 Q CA 1.711 57.559 55.803 0.075 0.000 0.858 88 Q CB -0.428 28.366 28.738 0.094 0.000 0.907 88 Q HN 0.582 nan 8.270 nan 0.000 0.433 89 A N -1.118 121.779 122.820 0.129 0.000 2.208 89 A HA 0.353 4.673 4.320 -0.000 0.000 0.209 89 A C 1.464 178.989 177.584 -0.098 0.000 1.161 89 A CA 0.786 52.902 52.037 0.133 0.000 0.782 89 A CB -0.462 18.759 19.000 0.368 0.000 0.816 89 A HN 0.636 nan 8.150 nan 0.000 0.477 90 G N -2.293 106.438 108.800 -0.115 0.000 2.144 90 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.218 90 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.218 90 G C -0.118 174.541 174.900 -0.402 0.000 0.988 90 G CA 0.019 44.948 45.100 -0.285 0.000 0.659 90 G HN 0.323 nan 8.290 nan 0.000 0.522 91 F N 1.110 121.056 119.950 -0.008 0.000 2.425 91 F HA 0.766 5.293 4.527 0.000 0.000 0.331 91 F C 0.660 176.448 175.800 -0.020 0.000 1.085 91 F CA -0.327 57.662 58.000 -0.019 0.000 1.028 91 F CB 1.890 40.885 39.000 -0.007 0.000 1.177 91 F HN 0.286 nan 8.300 nan 0.000 0.487 92 A N 3.381 126.298 122.820 0.163 0.000 2.324 92 A HA 0.739 5.059 4.320 -0.000 0.000 0.330 92 A C -0.526 177.118 177.584 0.099 0.000 1.165 92 A CA -0.701 51.391 52.037 0.092 0.000 0.813 92 A CB 0.400 19.424 19.000 0.040 0.000 1.197 92 A HN 0.728 nan 8.150 nan 0.000 0.484 93 I N 2.698 123.308 120.570 0.067 0.000 2.441 93 I HA 0.213 4.383 4.170 -0.000 0.000 0.287 93 I C 1.108 177.262 176.117 0.062 0.000 1.049 93 I CA -0.506 60.825 61.300 0.052 0.000 1.381 93 I CB 0.901 38.913 38.000 0.021 0.000 1.409 93 I HN 0.748 nan 8.210 nan 0.000 0.523 94 R N 4.120 124.670 120.500 0.083 0.000 2.142 94 R HA 0.201 4.541 4.340 -0.000 0.000 0.204 94 R C 0.160 176.498 176.300 0.064 0.000 1.059 94 R CA 0.577 56.737 56.100 0.099 0.000 1.055 94 R CB -0.116 30.291 30.300 0.178 0.000 0.976 94 R HN 0.858 nan 8.270 nan 0.000 0.483 95 N N -0.620 118.110 118.700 0.049 0.000 2.859 95 N HA 0.121 4.861 4.740 -0.000 0.000 0.250 95 N C -1.112 174.407 175.510 0.015 0.000 1.341 95 N CA -0.523 52.543 53.050 0.027 0.000 0.881 95 N CB 2.067 40.567 38.487 0.021 0.000 1.516 95 N HN -0.159 nan 8.380 nan 0.000 0.503 96 V N -1.828 118.090 119.914 0.007 0.000 2.789 96 V HA 0.763 4.883 4.120 -0.000 0.000 0.311 96 V C -1.234 174.862 176.094 0.002 0.000 1.073 96 V CA -0.595 61.706 62.300 0.002 0.000 0.921 96 V CB 1.590 33.410 31.823 -0.005 0.000 1.009 96 V HN 0.885 nan 8.190 nan 0.000 0.426 97 D N 2.066 122.468 120.400 0.003 0.000 2.601 97 D HA 0.873 5.513 4.640 -0.000 0.000 0.230 97 D C -0.620 175.684 176.300 0.007 0.000 1.106 97 D CA 0.398 54.401 54.000 0.004 0.000 0.873 97 D CB 2.633 43.435 40.800 0.004 0.000 1.515 97 D HN 1.292 nan 8.370 nan 0.000 0.468 98 S N 0.042 115.746 115.700 0.007 0.000 2.587 98 S HA 0.749 5.219 4.470 -0.000 0.000 0.269 98 S C -1.352 173.253 174.600 0.007 0.000 1.154 98 S CA -0.833 57.373 58.200 0.009 0.000 0.824 98 S CB 1.664 64.868 63.200 0.006 0.000 1.118 98 S HN 0.303 nan 8.310 nan 0.000 0.462 99 T N 1.502 116.062 114.554 0.010 0.000 2.921 99 T HA 0.565 4.915 4.350 -0.000 0.000 0.297 99 T C -0.783 173.917 174.700 0.000 0.000 1.013 99 T CA -0.453 61.651 62.100 0.006 0.000 0.990 99 T CB 0.816 69.692 68.868 0.012 0.000 1.023 99 T HN 0.637 nan 8.240 nan 0.000 0.447 100 I N 3.694 124.260 120.570 -0.007 0.000 2.359 100 I HA 0.428 4.597 4.170 -0.000 0.000 0.294 100 I C -0.350 175.757 176.117 -0.015 0.000 0.987 100 I CA -0.946 60.344 61.300 -0.016 0.000 1.225 100 I CB 1.168 39.153 38.000 -0.024 0.000 1.366 100 I HN 0.390 nan 8.210 nan 0.000 0.466 101 I N 5.899 126.461 120.570 -0.015 0.000 2.359 101 I HA 0.608 4.778 4.170 -0.000 0.000 0.284 101 I C 0.050 176.154 176.117 -0.021 0.000 1.018 101 I CA -0.416 60.875 61.300 -0.015 0.000 1.173 101 I CB 0.794 38.789 38.000 -0.007 0.000 1.326 101 I HN 0.610 nan 8.210 nan 0.000 0.462 102 A N 4.887 127.688 122.820 -0.031 0.000 2.437 102 A HA 0.485 4.805 4.320 -0.000 0.000 0.293 102 A C 0.475 178.034 177.584 -0.043 0.000 1.038 102 A CA -0.414 51.597 52.037 -0.042 0.000 0.708 102 A CB 1.898 20.853 19.000 -0.075 0.000 1.251 102 A HN 0.535 nan 8.150 nan 0.000 0.409 103 Q N 1.337 121.120 119.800 -0.029 0.000 2.124 103 Q HA 0.241 4.581 4.340 -0.000 0.000 0.202 103 Q C 0.557 176.540 176.000 -0.028 0.000 0.977 103 Q CA 2.322 58.114 55.803 -0.018 0.000 0.850 103 Q CB 0.048 28.789 28.738 0.004 0.000 0.901 103 Q HN 1.396 nan 8.270 nan 0.000 0.429 104 A N -0.624 122.157 122.820 -0.065 0.000 2.606 104 A HA 0.652 4.972 4.320 -0.000 0.000 0.293 104 A C -2.704 174.626 177.584 -0.423 0.000 1.082 104 A CA -1.259 50.699 52.037 -0.131 0.000 0.685 104 A CB 0.969 19.977 19.000 0.014 0.000 1.284 104 A HN 0.107 nan 8.150 nan 0.000 0.408 105 P HA 0.335 nan 4.420 nan 0.000 0.289 105 P C -0.716 176.508 177.300 -0.126 0.000 1.299 105 P CA -0.419 62.502 63.100 -0.298 0.000 0.766 105 P CB 0.427 31.938 31.700 -0.315 0.000 1.226 106 K N 0.146 120.528 120.400 -0.031 0.000 2.402 106 K HA 0.107 4.426 4.320 -0.000 0.000 0.285 106 K C 0.682 177.319 176.600 0.060 0.000 1.054 106 K CA 0.470 56.759 56.287 0.004 0.000 1.001 106 K CB -0.932 31.575 32.500 0.011 0.000 0.946 106 K HN 0.308 nan 8.250 nan 0.000 0.473 107 L N 3.534 124.783 121.223 0.044 0.000 2.513 107 L HA 0.143 4.483 4.340 -0.000 0.000 0.222 107 L C 1.985 178.894 176.870 0.064 0.000 1.096 107 L CA 0.456 55.361 54.840 0.108 0.000 0.857 107 L CB -0.279 41.798 42.059 0.031 0.000 1.026 107 L HN 0.815 nan 8.230 nan 0.000 0.469 108 A N 1.716 124.532 122.820 -0.005 0.000 1.915 108 A HA -0.188 4.132 4.320 -0.000 0.000 0.220 108 A C -0.195 177.330 177.584 -0.098 0.000 1.198 108 A CA 2.120 54.132 52.037 -0.041 0.000 0.647 108 A CB -1.904 17.070 19.000 -0.043 0.000 0.825 108 A HN 0.312 nan 8.150 nan 0.000 0.456 109 P HA -0.034 nan 4.420 nan 0.000 0.237 109 P C 0.554 177.611 177.300 -0.405 0.000 1.178 109 P CA 0.978 63.872 63.100 -0.342 0.000 0.766 109 P CB -0.059 31.350 31.700 -0.484 0.000 0.876 110 H N -2.069 116.988 119.070 -0.022 0.000 2.874 110 H HA 0.286 4.842 4.556 -0.000 0.000 0.264 110 H C 1.863 177.177 175.328 -0.024 0.000 1.007 110 H CA -0.031 56.002 56.048 -0.024 0.000 1.207 110 H CB 0.216 29.959 29.762 -0.030 0.000 1.487 110 H HN 0.157 nan 8.280 nan 0.000 0.505 111 I N 0.963 121.566 120.570 0.055 0.000 2.202 111 I HA -0.223 3.947 4.170 -0.000 0.000 0.242 111 I C 1.939 178.066 176.117 0.017 0.000 1.091 111 I CA 1.218 62.536 61.300 0.031 0.000 1.368 111 I CB 0.048 38.054 38.000 0.009 0.000 1.058 111 I HN 0.023 nan 8.210 nan 0.000 0.410 112 D N 1.018 121.421 120.400 0.005 0.000 2.144 112 D HA -0.145 4.495 4.640 -0.000 0.000 0.199 112 D C 2.232 178.537 176.300 0.009 0.000 0.984 112 D CA 1.492 55.493 54.000 0.002 0.000 0.834 112 D CB -0.080 40.716 40.800 -0.006 0.000 0.955 112 D HN 0.351 nan 8.370 nan 0.000 0.465 113 A N 0.630 123.462 122.820 0.020 0.000 1.933 113 A HA -0.153 4.167 4.320 -0.000 0.000 0.218 113 A C 2.271 179.865 177.584 0.017 0.000 1.175 113 A CA 1.167 53.218 52.037 0.023 0.000 0.628 113 A CB -0.483 18.543 19.000 0.043 0.000 0.814 113 A HN 0.154 nan 8.150 nan 0.000 0.444 114 M N -1.097 118.514 119.600 0.020 0.000 2.086 114 M HA -0.176 4.304 4.480 -0.000 0.000 0.261 114 M C 2.399 178.699 176.300 0.000 0.000 1.067 114 M CA 1.678 56.981 55.300 0.005 0.000 1.116 114 M CB -0.388 32.214 32.600 0.005 0.000 1.348 114 M HN 0.345 nan 8.290 nan 0.000 0.407 115 R N 0.297 120.798 120.500 0.003 0.000 2.083 115 R HA -0.115 4.225 4.340 -0.000 0.000 0.237 115 R C 2.421 178.721 176.300 -0.001 0.000 1.137 115 R CA 1.613 57.713 56.100 -0.000 0.000 0.951 115 R CB -0.644 29.657 30.300 0.001 0.000 0.851 115 R HN 0.402 nan 8.270 nan 0.000 0.434 116 A N 1.696 124.516 122.820 0.001 0.000 1.883 116 A HA -0.218 4.102 4.320 -0.000 0.000 0.217 116 A C 1.764 179.347 177.584 -0.002 0.000 1.186 116 A CA 1.706 53.743 52.037 -0.000 0.000 0.624 116 A CB -0.552 18.449 19.000 0.001 0.000 0.822 116 A HN 0.271 nan 8.150 nan 0.000 0.444 117 N N 0.295 118.993 118.700 -0.003 0.000 2.043 117 N HA -0.152 4.588 4.740 -0.000 0.000 0.193 117 N C 1.638 177.142 175.510 -0.010 0.000 1.037 117 N CA 1.845 54.891 53.050 -0.008 0.000 0.851 117 N CB -0.585 37.895 38.487 -0.011 0.000 1.027 117 N HN 0.585 nan 8.380 nan 0.000 0.422 118 I N 1.117 121.681 120.570 -0.010 0.000 2.179 118 I HA -0.258 3.912 4.170 -0.000 0.000 0.242 118 I C 2.360 178.471 176.117 -0.009 0.000 1.088 118 I CA 1.204 62.497 61.300 -0.011 0.000 1.357 118 I CB -0.399 37.595 38.000 -0.010 0.000 1.051 118 I HN 0.072 nan 8.210 nan 0.000 0.409 119 A N 0.841 123.658 122.820 -0.006 0.000 1.883 119 A HA -0.244 4.076 4.320 -0.000 0.000 0.217 119 A C 2.559 180.141 177.584 -0.003 0.000 1.186 119 A CA 2.247 54.282 52.037 -0.003 0.000 0.624 119 A CB -1.055 17.945 19.000 -0.001 0.000 0.822 119 A HN 0.449 nan 8.150 nan 0.000 0.444 120 A N -0.194 122.624 122.820 -0.004 0.000 1.877 120 A HA -0.202 4.118 4.320 -0.000 0.000 0.216 120 A C 1.789 179.369 177.584 -0.006 0.000 1.186 120 A CA 2.011 54.046 52.037 -0.004 0.000 0.620 120 A CB -0.655 18.343 19.000 -0.005 0.000 0.822 120 A HN 0.470 nan 8.150 nan 0.000 0.443 121 D N -0.162 120.232 120.400 -0.010 0.000 2.144 121 D HA -0.054 4.586 4.640 -0.000 0.000 0.200 121 D C 1.623 177.915 176.300 -0.013 0.000 0.978 121 D CA 0.907 54.900 54.000 -0.013 0.000 0.833 121 D CB -0.207 40.582 40.800 -0.017 0.000 0.961 121 D HN 0.453 nan 8.370 nan 0.000 0.470 122 L N 0.067 121.282 121.223 -0.013 0.000 2.592 122 L HA 0.048 4.388 4.340 -0.000 0.000 0.227 122 L C 0.120 176.988 176.870 -0.003 0.000 1.127 122 L CA -0.106 54.727 54.840 -0.013 0.000 0.884 122 L CB -0.060 41.990 42.059 -0.016 0.000 1.065 122 L HN -0.081 nan 8.230 nan 0.000 0.457 123 D N 1.249 121.648 120.400 -0.001 0.000 2.689 123 D HA -0.209 4.431 4.640 -0.000 0.000 0.237 123 D C -0.562 175.742 176.300 0.005 0.000 1.148 123 D CA 0.742 54.743 54.000 0.003 0.000 0.656 123 D CB -0.924 39.879 40.800 0.005 0.000 1.050 123 D HN 0.174 nan 8.370 nan 0.000 0.426 124 L N 0.106 121.332 121.223 0.004 0.000 2.333 124 L HA 0.657 4.997 4.340 -0.000 0.000 0.269 124 L C -1.706 175.168 176.870 0.006 0.000 1.010 124 L CA -1.955 52.889 54.840 0.007 0.000 0.818 124 L CB 1.824 43.887 42.059 0.007 0.000 1.306 124 L HN -0.074 nan 8.230 nan 0.000 0.430 125 P HA 0.120 nan 4.420 nan 0.000 0.274 125 P C 0.790 178.093 177.300 0.006 0.000 1.237 125 P CA -0.410 62.694 63.100 0.007 0.000 0.793 125 P CB 1.146 32.852 31.700 0.009 0.000 0.977 126 L N 0.955 122.181 121.223 0.004 0.000 2.079 126 L HA -0.196 4.144 4.340 -0.000 0.000 0.210 126 L C 1.718 178.590 176.870 0.003 0.000 1.081 126 L CA 1.961 56.802 54.840 0.003 0.000 0.752 126 L CB -0.634 41.425 42.059 0.001 0.000 0.896 126 L HN 0.493 nan 8.230 nan 0.000 0.433 127 D N -0.848 119.555 120.400 0.004 0.000 2.378 127 D HA -0.158 4.482 4.640 -0.000 0.000 0.227 127 D C 1.548 177.852 176.300 0.006 0.000 1.012 127 D CA 0.549 54.552 54.000 0.004 0.000 0.905 127 D CB -0.141 40.662 40.800 0.005 0.000 0.895 127 D HN 0.281 nan 8.370 nan 0.000 0.532 128 R N -0.365 120.140 120.500 0.008 0.000 2.472 128 R HA 0.288 4.628 4.340 -0.000 0.000 0.279 128 R C -0.556 175.749 176.300 0.008 0.000 0.953 128 R CA -0.133 55.973 56.100 0.011 0.000 1.088 128 R CB 1.483 31.793 30.300 0.017 0.000 1.197 128 R HN 0.005 nan 8.270 nan 0.000 0.536 129 V N 1.055 120.971 119.914 0.004 0.000 2.531 129 V HA 0.308 4.428 4.120 -0.000 0.000 0.301 129 V C -0.960 175.135 176.094 0.001 0.000 1.034 129 V CA -1.051 61.250 62.300 0.002 0.000 0.865 129 V CB 1.909 33.732 31.823 0.000 0.000 0.995 129 V HN 0.105 nan 8.190 nan 0.000 0.424 130 N N 2.781 121.481 118.700 0.000 0.000 2.225 130 N HA 0.778 5.518 4.740 -0.000 0.000 0.298 130 N C -1.565 173.945 175.510 -0.000 0.000 1.076 130 N CA -0.337 52.713 53.050 -0.000 0.000 0.792 130 N CB 2.338 40.825 38.487 -0.000 0.000 1.498 130 N HN 0.385 nan 8.380 nan 0.000 0.474 131 V N 2.583 122.497 119.914 -0.001 0.000 2.638 131 V HA 0.528 4.648 4.120 -0.000 0.000 0.306 131 V C -0.535 175.558 176.094 -0.001 0.000 1.052 131 V CA -0.729 61.571 62.300 -0.001 0.000 0.885 131 V CB 1.732 33.554 31.823 -0.001 0.000 0.999 131 V HN 0.621 nan 8.190 nan 0.000 0.424 132 K N 2.594 122.993 120.400 -0.002 0.000 2.350 132 K HA 0.952 5.272 4.320 -0.000 0.000 0.241 132 K C -0.774 175.824 176.600 -0.004 0.000 0.994 132 K CA -0.790 55.495 56.287 -0.003 0.000 0.839 132 K CB 2.762 35.261 32.500 -0.002 0.000 1.244 132 K HN 0.784 nan 8.250 nan 0.000 0.443 133 A N 1.625 124.442 122.820 -0.006 0.000 2.475 133 A HA 0.697 5.017 4.320 -0.000 0.000 0.301 133 A C -1.343 176.235 177.584 -0.011 0.000 1.059 133 A CA -0.792 51.239 52.037 -0.009 0.000 0.710 133 A CB 1.353 20.347 19.000 -0.010 0.000 1.288 133 A HN 0.467 nan 8.150 nan 0.000 0.408 134 K N 0.860 121.253 120.400 -0.013 0.000 2.502 134 K HA 0.584 4.904 4.320 -0.000 0.000 0.257 134 K C -0.076 176.513 176.600 -0.019 0.000 0.938 134 K CA -0.332 55.947 56.287 -0.013 0.000 0.819 134 K CB 2.017 34.511 32.500 -0.010 0.000 1.333 134 K HN 0.990 nan 8.250 nan 0.000 0.434 135 T N -1.740 112.802 114.554 -0.019 0.000 2.810 135 T HA 0.227 4.577 4.350 -0.000 0.000 0.277 135 T C 0.622 175.306 174.700 -0.027 0.000 0.973 135 T CA -0.189 61.898 62.100 -0.023 0.000 0.949 135 T CB 0.633 69.490 68.868 -0.018 0.000 1.075 135 T HN 0.440 nan 8.240 nan 0.000 0.537 136 N N 0.073 118.752 118.700 -0.035 0.000 2.273 136 N HA 0.128 4.867 4.740 -0.000 0.000 0.231 136 N C -0.432 175.053 175.510 -0.041 0.000 1.134 136 N CA -0.138 52.883 53.050 -0.048 0.000 0.856 136 N CB -0.308 38.129 38.487 -0.083 0.000 1.068 136 N HN 0.631 nan 8.380 nan 0.000 0.510 137 E N 0.963 121.146 120.200 -0.027 0.000 2.440 137 E HA -0.274 4.076 4.350 -0.000 0.000 0.246 137 E C -0.484 176.104 176.600 -0.020 0.000 1.165 137 E CA 0.424 56.812 56.400 -0.020 0.000 0.726 137 E CB -0.921 28.768 29.700 -0.019 0.000 1.271 137 E HN 0.355 nan 8.360 nan 0.000 0.397 138 K N -2.266 118.122 120.400 -0.020 0.000 3.209 138 K HA -0.209 4.111 4.320 -0.000 0.000 0.289 138 K C 0.216 176.802 176.600 -0.023 0.000 1.191 138 K CA 1.009 57.288 56.287 -0.015 0.000 0.851 138 K CB -1.646 30.851 32.500 -0.005 0.000 1.242 138 K HN 0.356 nan 8.250 nan 0.000 0.480 139 L N 0.357 121.554 121.223 -0.044 0.000 2.309 139 L HA 0.539 4.879 4.340 -0.000 0.000 0.282 139 L C 1.338 178.148 176.870 -0.100 0.000 1.036 139 L CA 0.553 55.360 54.840 -0.055 0.000 0.806 139 L CB 1.705 43.731 42.059 -0.056 0.000 1.220 139 L HN 0.397 nan 8.230 nan 0.000 0.429 140 G N 1.596 110.349 108.800 -0.079 0.000 2.697 140 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.240 140 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.240 140 G C 0.160 175.000 174.900 -0.101 0.000 1.346 140 G CA 0.604 45.632 45.100 -0.120 0.000 0.887 140 G HN 0.849 nan 8.290 nan 0.000 0.569 141 Y N -1.277 119.040 120.300 0.028 0.000 2.274 141 Y HA 0.210 4.760 4.550 -0.000 0.000 0.290 141 Y C 2.786 178.705 175.900 0.031 0.000 1.145 141 Y CA 1.550 59.668 58.100 0.030 0.000 1.203 141 Y CB -0.681 37.798 38.460 0.032 0.000 0.984 141 Y HN 0.383 nan 8.280 nan 0.000 0.533 142 L N 0.850 121.893 121.223 -0.301 0.000 2.017 142 L HA -0.112 4.228 4.340 -0.000 0.000 0.208 142 L C 2.843 179.684 176.870 -0.049 0.000 1.073 142 L CA 1.428 56.200 54.840 -0.113 0.000 0.745 142 L CB -1.227 40.709 42.059 -0.205 0.000 0.894 142 L HN 0.502 nan 8.230 nan 0.000 0.432 143 G N -0.075 108.677 108.800 -0.081 0.000 2.432 143 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.219 143 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.219 143 G C 1.672 176.576 174.900 0.006 0.000 1.135 143 G CA 0.347 45.426 45.100 -0.035 0.000 0.767 143 G HN 0.335 nan 8.290 nan 0.000 0.550 144 R N 0.031 120.547 120.500 0.027 0.000 2.310 144 R HA 0.222 4.562 4.340 -0.000 0.000 0.202 144 R C 1.575 177.920 176.300 0.074 0.000 0.933 144 R CA 0.390 56.522 56.100 0.052 0.000 1.054 144 R CB 0.118 30.456 30.300 0.063 0.000 0.985 144 R HN 0.337 nan 8.270 nan 0.000 0.489 145 G N 1.855 110.704 108.800 0.081 0.000 2.221 145 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.265 145 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.265 145 G C 0.355 175.332 174.900 0.128 0.000 1.041 145 G CA 0.427 45.591 45.100 0.107 0.000 0.807 145 G HN 0.458 nan 8.290 nan 0.000 0.502 146 E N -0.777 119.510 120.200 0.145 0.000 2.385 146 E HA 0.373 4.723 4.350 -0.000 0.000 0.194 146 E C 1.539 178.229 176.600 0.149 0.000 1.013 146 E CA 0.628 57.114 56.400 0.143 0.000 0.866 146 E CB 0.408 30.202 29.700 0.156 0.000 0.832 146 E HN 0.762 nan 8.360 nan 0.000 0.500 147 G N 0.103 109.019 108.800 0.193 0.000 2.600 147 G HA2 0.606 4.566 3.960 -0.000 0.000 0.293 147 G HA3 0.606 4.566 3.960 -0.000 0.000 0.293 147 G C -1.588 173.399 174.900 0.146 0.000 1.408 147 G CA -0.798 44.404 45.100 0.169 0.000 0.782 147 G HN -0.023 nan 8.290 nan 0.000 0.482 148 I N 0.333 120.968 120.570 0.108 0.000 2.582 148 I HA 0.405 4.575 4.170 -0.000 0.000 0.292 148 I C -0.496 175.642 176.117 0.036 0.000 1.066 148 I CA -0.617 60.716 61.300 0.056 0.000 1.053 148 I CB 2.535 40.544 38.000 0.015 0.000 1.241 148 I HN 0.634 nan 8.210 nan 0.000 0.421 149 E N 4.765 124.971 120.200 0.011 0.000 2.212 149 E HA 0.811 5.161 4.350 -0.000 0.000 0.270 149 E C -1.447 175.112 176.600 -0.067 0.000 0.956 149 E CA -0.660 55.706 56.400 -0.056 0.000 0.825 149 E CB 2.159 31.860 29.700 0.001 0.000 1.167 149 E HN 0.702 nan 8.360 nan 0.000 0.400 150 A N 3.364 126.110 122.820 -0.124 0.000 2.435 150 A HA 0.495 4.814 4.320 -0.000 0.000 0.304 150 A C -1.221 176.334 177.584 -0.049 0.000 1.064 150 A CA -0.663 51.336 52.037 -0.064 0.000 0.727 150 A CB 1.727 20.702 19.000 -0.042 0.000 1.284 150 A HN 0.668 nan 8.150 nan 0.000 0.415 151 Q N -0.124 119.687 119.800 0.019 0.000 2.375 151 Q HA 0.723 5.063 4.340 -0.000 0.000 0.271 151 Q C -0.709 175.320 176.000 0.048 0.000 1.074 151 Q CA -0.724 55.121 55.803 0.069 0.000 0.808 151 Q CB 2.597 31.388 28.738 0.089 0.000 1.327 151 Q HN 1.070 nan 8.270 nan 0.000 0.441 152 A N 0.960 123.814 122.820 0.058 0.000 2.539 152 A HA 0.937 5.257 4.320 -0.000 0.000 0.296 152 A C -1.669 175.936 177.584 0.036 0.000 1.073 152 A CA -0.500 51.560 52.037 0.038 0.000 0.700 152 A CB 1.818 20.837 19.000 0.031 0.000 1.296 152 A HN 0.687 nan 8.150 nan 0.000 0.405 153 A N 0.188 123.021 122.820 0.022 0.000 2.414 153 A HA 0.926 5.246 4.320 -0.000 0.000 0.306 153 A C -0.332 177.256 177.584 0.007 0.000 1.054 153 A CA 0.048 52.094 52.037 0.016 0.000 0.724 153 A CB 1.419 20.427 19.000 0.014 0.000 1.267 153 A HN 2.484 nan 8.150 nan 0.000 0.418 154 A N 1.230 124.051 122.820 0.001 0.000 2.414 154 A HA 0.733 5.053 4.320 -0.000 0.000 0.306 154 A C -1.382 176.205 177.584 0.006 0.000 1.054 154 A CA -0.437 51.598 52.037 -0.003 0.000 0.724 154 A CB 1.295 20.281 19.000 -0.024 0.000 1.267 154 A HN 1.698 nan 8.150 nan 0.000 0.418 155 L N 3.248 124.487 121.223 0.026 0.000 2.322 155 L HA 0.809 5.149 4.340 -0.000 0.000 0.281 155 L C -0.277 176.649 176.870 0.093 0.000 1.014 155 L CA -0.352 54.528 54.840 0.067 0.000 0.815 155 L CB 1.792 43.899 42.059 0.080 0.000 1.247 155 L HN 0.997 nan 8.230 nan 0.000 0.421 156 V N 3.049 123.026 119.914 0.105 0.000 3.126 156 V HA 0.877 4.997 4.120 -0.000 0.000 0.314 156 V C -1.309 174.889 176.094 0.174 0.000 1.138 156 V CA -0.791 61.574 62.300 0.109 0.000 1.034 156 V CB 1.883 33.702 31.823 -0.005 0.000 1.075 156 V HN 0.690 nan 8.190 nan 0.000 0.442 157 V N 1.536 121.533 119.914 0.137 0.000 2.808 157 V HA 0.635 4.755 4.120 -0.000 0.000 0.308 157 V C -0.375 175.771 176.094 0.088 0.000 1.099 157 V CA -0.781 61.490 62.300 -0.047 0.000 0.920 157 V CB 1.931 33.473 31.823 -0.468 0.000 1.014 157 V HN 1.181 nan 8.190 nan 0.000 0.425 158 R N 4.223 124.744 120.500 0.036 0.000 2.210 158 R HA 0.657 4.996 4.340 -0.000 0.000 0.338 158 R C 0.109 176.279 176.300 -0.217 0.000 1.062 158 R CA 0.643 56.592 56.100 -0.252 0.000 0.902 158 R CB 0.769 30.788 30.300 -0.468 0.000 1.050 158 R HN 0.958 nan 8.270 nan 0.000 0.461 159 E N 0.000 120.083 120.200 -0.195 0.000 2.725 159 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 159 E CA 0.000 56.313 56.400 -0.145 0.000 0.976 159 E CB 0.000 29.638 29.700 -0.104 0.000 0.812 159 E HN 0.000 nan 8.360 nan 0.000 0.440