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 1kc8_1_F DATA FIRST_RESID 10 DATA SEQUENCE FHEMREPRIE KVVVHMGIGH XXXXXANAED ILGEITGQMP VRTKAKRTVG DATA SEQUENCE EFDIREGDPI GAKVTLRDEM AEEFLQTALP LAELATSQFD DTGNFSFGXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXLD VTVNLVRPGY RVAKRDKASR SIPTKHRLNP DATA SEQUENCE ADAVAFIEST YDVEV 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 10 F HA 0.000 nan 4.527 nan 0.000 0.279 10 F C 0.000 175.867 175.800 0.111 0.000 0.967 10 F CA 0.000 58.066 58.000 0.110 0.000 1.383 10 F CB 0.000 39.070 39.000 0.117 0.000 1.145 11 H N 2.311 120.578 119.070 -1.338 0.000 2.190 11 H HA 0.260 4.816 4.556 -0.000 0.000 0.357 11 H C 1.215 176.327 175.328 -0.360 0.000 1.993 11 H CA 1.034 56.639 56.048 -0.739 0.000 1.395 11 H CB -0.032 29.172 29.762 -0.930 0.000 1.620 11 H HN 0.737 nan 8.280 nan 0.000 0.530 12 E N -1.908 117.947 120.200 -0.576 0.000 5.086 12 E HA -0.223 4.127 4.350 -0.000 0.000 0.187 12 E C 0.904 177.371 176.600 -0.222 0.000 1.056 12 E CA 1.629 57.755 56.400 -0.458 0.000 2.105 12 E CB -0.769 28.515 29.700 -0.693 0.000 1.787 12 E HN 0.559 nan 8.360 nan 0.000 0.445 13 M N -0.437 119.052 119.600 -0.185 0.000 2.356 13 M HA 0.227 4.707 4.480 -0.000 0.000 0.262 13 M C 1.266 177.582 176.300 0.026 0.000 1.097 13 M CA 0.397 55.664 55.300 -0.054 0.000 0.991 13 M CB 0.543 33.125 32.600 -0.029 0.000 1.450 13 M HN 0.084 nan 8.290 nan 0.000 0.495 14 R N 0.794 121.288 120.500 -0.010 0.000 2.469 14 R HA 0.163 4.503 4.340 -0.000 0.000 0.250 14 R C 0.048 176.324 176.300 -0.040 0.000 0.909 14 R CA 0.162 56.273 56.100 0.019 0.000 1.050 14 R CB 0.832 31.196 30.300 0.107 0.000 1.256 14 R HN 0.539 nan 8.270 nan 0.000 0.550 15 E N 2.616 122.787 120.200 -0.049 0.000 2.316 15 E HA 0.262 4.611 4.350 -0.000 0.000 0.275 15 E C -2.405 174.082 176.600 -0.188 0.000 1.029 15 E CA -2.118 54.242 56.400 -0.066 0.000 0.871 15 E CB 0.446 30.142 29.700 -0.006 0.000 1.022 15 E HN -0.176 nan 8.360 nan 0.000 0.418 16 P HA -0.088 nan 4.420 nan 0.000 0.271 16 P C -0.747 176.051 177.300 -0.837 0.000 1.228 16 P CA 0.260 63.001 63.100 -0.598 0.000 0.797 16 P CB 0.375 31.623 31.700 -0.753 0.000 0.914 17 R N -0.479 119.586 120.500 -0.726 0.000 2.687 17 R HA 0.495 4.835 4.340 -0.000 0.000 0.265 17 R C -1.509 174.676 176.300 -0.191 0.000 1.048 17 R CA -0.858 54.991 56.100 -0.419 0.000 0.884 17 R CB 0.462 30.654 30.300 -0.181 0.000 1.258 17 R HN 0.183 nan 8.270 nan 0.000 0.469 18 I N 1.629 122.214 120.570 0.025 0.000 2.371 18 I HA 0.173 4.343 4.170 -0.000 0.000 0.290 18 I C -0.036 176.085 176.117 0.007 0.000 1.028 18 I CA 0.008 61.351 61.300 0.073 0.000 1.345 18 I CB 1.302 39.404 38.000 0.170 0.000 1.407 18 I HN 0.592 nan 8.210 nan 0.000 0.501 19 E N 9.263 129.440 120.200 -0.038 0.000 2.207 19 E HA 0.244 4.594 4.350 -0.000 0.000 0.250 19 E C -1.066 175.504 176.600 -0.049 0.000 0.890 19 E CA -0.707 55.662 56.400 -0.052 0.000 0.749 19 E CB 0.845 30.477 29.700 -0.114 0.000 1.193 19 E HN 0.608 nan 8.360 nan 0.000 0.423 20 K N -0.177 120.205 120.400 -0.031 0.000 7.484 20 K HA -0.137 4.183 4.320 -0.000 0.000 0.590 20 K C -1.849 174.708 176.600 -0.073 0.000 2.588 20 K CA 0.335 56.592 56.287 -0.051 0.000 2.018 20 K CB -0.995 31.474 32.500 -0.053 0.000 2.133 20 K HN 0.157 nan 8.250 nan 0.000 0.239 21 V N 3.153 123.004 119.914 -0.105 0.000 2.482 21 V HA 0.351 4.471 4.120 -0.000 0.000 0.295 21 V C -0.359 175.606 176.094 -0.215 0.000 1.026 21 V CA -0.922 61.289 62.300 -0.148 0.000 0.856 21 V CB 1.868 33.624 31.823 -0.112 0.000 1.001 21 V HN 0.542 nan 8.190 nan 0.000 0.424 22 V N 5.882 125.670 119.914 -0.209 0.000 2.364 22 V HA 0.375 4.495 4.120 -0.000 0.000 0.272 22 V C 0.094 176.058 176.094 -0.217 0.000 1.036 22 V CA -0.543 61.639 62.300 -0.196 0.000 0.880 22 V CB 1.655 33.385 31.823 -0.154 0.000 0.991 22 V HN 0.737 nan 8.190 nan 0.000 0.460 23 V N 3.460 123.231 119.914 -0.239 0.000 2.328 23 V HA 0.652 4.772 4.120 -0.000 0.000 0.278 23 V C -0.317 175.734 176.094 -0.072 0.000 1.021 23 V CA -0.239 61.938 62.300 -0.207 0.000 0.838 23 V CB 1.056 32.675 31.823 -0.339 0.000 0.999 23 V HN 0.992 nan 8.190 nan 0.000 0.447 24 H N 6.058 125.039 119.070 -0.148 0.000 2.717 24 H HA 0.609 5.165 4.556 -0.000 0.000 0.366 24 H C -1.741 173.533 175.328 -0.090 0.000 1.132 24 H CA -1.469 54.512 56.048 -0.111 0.000 1.180 24 H CB 2.339 32.038 29.762 -0.106 0.000 1.678 24 H HN 0.704 nan 8.280 nan 0.000 0.537 25 M N 3.598 122.765 119.600 -0.722 0.000 2.060 25 M HA 0.240 4.720 4.480 -0.000 0.000 0.342 25 M C 0.586 176.418 176.300 -0.780 0.000 1.031 25 M CA -0.716 54.197 55.300 -0.646 0.000 0.981 25 M CB 1.498 33.927 32.600 -0.285 0.000 1.376 25 M HN 0.833 nan 8.290 nan 0.000 0.397 26 G N 4.971 113.228 108.800 -0.906 0.000 2.852 26 G HA2 0.339 4.299 3.960 -0.000 0.000 0.280 26 G HA3 0.339 4.299 3.960 -0.000 0.000 0.280 26 G C 0.262 175.059 174.900 -0.173 0.000 0.731 26 G CA -0.257 44.683 45.100 -0.268 0.000 2.037 26 G HN 0.650 nan 8.290 nan 0.000 0.560 27 I N 0.445 120.894 120.570 -0.203 0.000 3.394 27 I HA 0.369 4.539 4.170 -0.000 0.000 0.264 27 I C 1.551 177.490 176.117 -0.297 0.000 1.184 27 I CA -0.406 60.741 61.300 -0.254 0.000 0.890 27 I CB 0.890 38.719 38.000 -0.284 0.000 1.619 27 I HN 0.288 nan 8.210 nan 0.000 0.820 28 G N -0.092 108.366 108.800 -0.570 0.000 3.993 28 G HA2 0.478 4.438 3.960 -0.000 0.000 0.294 28 G HA3 0.478 4.438 3.960 -0.000 0.000 0.294 28 G C -0.463 174.191 174.900 -0.409 0.000 1.043 28 G CA 0.072 44.929 45.100 -0.404 0.000 0.839 28 G HN 0.862 nan 8.290 nan 0.000 0.516 36 N N 0.318 119.026 118.700 0.013 0.000 2.314 36 N HA -0.230 4.510 4.740 -0.000 0.000 0.191 36 N C 1.461 176.970 175.510 -0.002 0.000 1.007 36 N CA 2.259 55.312 53.050 0.005 0.000 0.883 36 N CB -0.660 37.832 38.487 0.009 0.000 0.969 36 N HN 1.153 nan 8.380 nan 0.000 0.441 37 A N 0.881 123.696 122.820 -0.008 0.000 2.015 37 A HA -0.139 4.181 4.320 -0.000 0.000 0.219 37 A C 2.129 179.699 177.584 -0.024 0.000 1.163 37 A CA 1.163 53.188 52.037 -0.021 0.000 0.646 37 A CB -0.536 18.439 19.000 -0.042 0.000 0.806 37 A HN 0.451 nan 8.150 nan 0.000 0.448 38 E N 0.406 120.592 120.200 -0.022 0.000 2.086 38 E HA -0.257 4.092 4.350 -0.000 0.000 0.200 38 E C 1.437 178.028 176.600 -0.015 0.000 1.012 38 E CA 1.398 57.785 56.400 -0.022 0.000 0.812 38 E CB -0.352 29.337 29.700 -0.017 0.000 0.743 38 E HN 0.611 nan 8.360 nan 0.000 0.453 39 D N 0.883 121.278 120.400 -0.009 0.000 2.192 39 D HA -0.238 4.402 4.640 -0.000 0.000 0.189 39 D C 2.208 178.509 176.300 0.001 0.000 1.007 39 D CA 1.895 55.893 54.000 -0.003 0.000 0.859 39 D CB -0.588 40.211 40.800 -0.002 0.000 0.936 39 D HN 0.420 nan 8.370 nan 0.000 0.447 40 I N -1.433 119.138 120.570 0.001 0.000 2.286 40 I HA -0.172 3.998 4.170 -0.000 0.000 0.248 40 I C 2.544 178.670 176.117 0.017 0.000 1.115 40 I CA 0.987 62.293 61.300 0.009 0.000 1.392 40 I CB -0.534 37.470 38.000 0.007 0.000 1.065 40 I HN -0.066 nan 8.210 nan 0.000 0.418 41 L N 1.640 122.864 121.223 0.001 0.000 2.083 41 L HA -0.069 4.271 4.340 -0.000 0.000 0.209 41 L C 2.846 179.716 176.870 0.000 0.000 1.083 41 L CA 1.559 56.397 54.840 -0.004 0.000 0.752 41 L CB -0.960 41.078 42.059 -0.034 0.000 0.899 41 L HN 0.435 nan 8.230 nan 0.000 0.433 42 G N -0.414 108.384 108.800 -0.002 0.000 2.422 42 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.218 42 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.218 42 G C 1.405 176.315 174.900 0.017 0.000 1.146 42 G CA 0.638 45.737 45.100 -0.001 0.000 0.769 42 G HN 0.438 nan 8.290 nan 0.000 0.547 43 E N -0.294 119.921 120.200 0.026 0.000 2.122 43 E HA 0.102 4.452 4.350 -0.000 0.000 0.190 43 E C 2.333 178.973 176.600 0.067 0.000 0.977 43 E CA 0.140 56.562 56.400 0.037 0.000 0.820 43 E CB -0.064 29.653 29.700 0.028 0.000 0.770 43 E HN 0.443 nan 8.360 nan 0.000 0.462 44 I N 1.627 122.251 120.570 0.090 0.000 2.454 44 I HA -0.232 3.938 4.170 -0.000 0.000 0.254 44 I C 2.180 178.472 176.117 0.291 0.000 1.156 44 I CA 1.624 63.028 61.300 0.173 0.000 1.433 44 I CB 0.013 38.138 38.000 0.209 0.000 1.082 44 I HN 0.229 nan 8.210 nan 0.000 0.432 45 T N -3.394 111.254 114.554 0.157 0.000 3.111 45 T HA 0.369 4.719 4.350 -0.000 0.000 0.236 45 T C 1.432 176.173 174.700 0.068 0.000 0.984 45 T CA 0.620 62.776 62.100 0.093 0.000 1.195 45 T CB 0.532 69.335 68.868 -0.108 0.000 0.929 45 T HN 0.362 nan 8.240 nan 0.000 0.431 46 G N 1.427 110.245 108.800 0.030 0.000 2.198 46 G HA2 0.005 3.965 3.960 -0.000 0.000 0.156 46 G HA3 0.005 3.965 3.960 -0.000 0.000 0.156 46 G C -0.219 174.682 174.900 0.002 0.000 1.012 46 G CA 0.039 45.153 45.100 0.023 0.000 0.692 46 G HN 1.025 nan 8.290 nan 0.000 0.492 47 Q N -0.281 119.511 119.800 -0.014 0.000 2.435 47 Q HA 0.738 5.078 4.340 -0.000 0.000 0.282 47 Q C 0.045 176.030 176.000 -0.026 0.000 1.020 47 Q CA -1.289 54.502 55.803 -0.020 0.000 0.820 47 Q CB 1.048 29.770 28.738 -0.026 0.000 1.436 47 Q HN 0.174 nan 8.270 nan 0.000 0.395 48 M N 2.162 121.749 119.600 -0.021 0.000 2.226 48 M HA 0.052 4.532 4.480 -0.000 0.000 0.352 48 M C -2.036 174.246 176.300 -0.029 0.000 1.226 48 M CA -0.322 54.965 55.300 -0.022 0.000 0.943 48 M CB -0.368 32.222 32.600 -0.018 0.000 1.805 48 M HN 0.512 nan 8.290 nan 0.000 0.465 49 P HA 0.445 nan 4.420 nan 0.000 0.281 49 P C -1.172 176.113 177.300 -0.024 0.000 1.264 49 P CA -0.642 62.439 63.100 -0.031 0.000 0.824 49 P CB 1.010 32.693 31.700 -0.030 0.000 1.092 50 V N 2.136 122.036 119.914 -0.022 0.000 2.604 50 V HA 0.334 4.454 4.120 -0.000 0.000 0.305 50 V C 0.401 176.490 176.094 -0.009 0.000 1.043 50 V CA -0.895 61.395 62.300 -0.017 0.000 0.888 50 V CB 1.669 33.479 31.823 -0.021 0.000 0.995 50 V HN 0.479 nan 8.190 nan 0.000 0.429 51 R N 2.284 122.779 120.500 -0.009 0.000 2.811 51 R HA 0.202 4.542 4.340 -0.000 0.000 0.265 51 R C -0.120 176.180 176.300 0.000 0.000 1.026 51 R CA 0.178 56.275 56.100 -0.005 0.000 1.142 51 R CB 0.016 30.311 30.300 -0.008 0.000 1.027 51 R HN 0.673 nan 8.270 nan 0.000 0.465 52 T N 3.135 117.693 114.554 0.006 0.000 3.068 52 T HA 0.226 4.576 4.350 -0.000 0.000 0.364 52 T C -0.002 174.699 174.700 0.002 0.000 1.161 52 T CA -0.622 61.485 62.100 0.012 0.000 1.155 52 T CB 0.798 69.698 68.868 0.054 0.000 1.060 52 T HN 0.227 nan 8.240 nan 0.000 0.513 53 K N 1.594 121.991 120.400 -0.006 0.000 2.187 53 K HA 0.688 5.008 4.320 -0.000 0.000 0.247 53 K C 0.216 176.812 176.600 -0.007 0.000 1.019 53 K CA -0.495 55.788 56.287 -0.007 0.000 0.893 53 K CB 0.578 33.073 32.500 -0.008 0.000 1.025 53 K HN 0.566 nan 8.250 nan 0.000 0.500 54 A N 1.378 124.195 122.820 -0.005 0.000 2.423 54 A HA 0.509 4.829 4.320 -0.000 0.000 0.304 54 A C -1.086 176.497 177.584 -0.002 0.000 1.104 54 A CA -0.814 51.221 52.037 -0.004 0.000 0.757 54 A CB 1.130 20.130 19.000 0.000 0.000 1.313 54 A HN 0.607 nan 8.150 nan 0.000 0.423 55 K N 0.781 121.180 120.400 -0.002 0.000 2.208 55 K HA 0.725 5.045 4.320 -0.000 0.000 0.247 55 K C -0.950 175.654 176.600 0.006 0.000 0.953 55 K CA -0.680 55.607 56.287 0.000 0.000 0.837 55 K CB 1.615 34.113 32.500 -0.004 0.000 1.131 55 K HN 0.786 nan 8.250 nan 0.000 0.431 56 R N -0.207 120.298 120.500 0.008 0.000 0.993 56 R HA -0.114 4.226 4.340 -0.000 0.000 0.431 56 R C -1.069 175.243 176.300 0.021 0.000 1.365 56 R CA 0.266 56.373 56.100 0.013 0.000 1.251 56 R CB -0.969 29.337 30.300 0.011 0.000 3.538 56 R HN 0.660 nan 8.270 nan 0.000 0.512 57 T N 2.647 117.216 114.554 0.025 0.000 2.771 57 T HA 0.556 4.906 4.350 -0.000 0.000 0.291 57 T C -0.180 174.543 174.700 0.038 0.000 0.954 57 T CA -0.505 61.618 62.100 0.037 0.000 1.045 57 T CB 1.193 70.083 68.868 0.036 0.000 0.917 57 T HN 0.285 nan 8.240 nan 0.000 0.484 58 V N 2.075 122.020 119.914 0.052 0.000 3.114 58 V HA 0.525 4.645 4.120 -0.000 0.000 0.308 58 V C 1.511 177.643 176.094 0.063 0.000 1.168 58 V CA -0.804 61.525 62.300 0.048 0.000 1.015 58 V CB 2.033 33.880 31.823 0.039 0.000 1.050 58 V HN 0.896 nan 8.190 nan 0.000 0.433 59 G N 0.852 109.677 108.800 0.042 0.000 2.507 59 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.221 59 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.221 59 G C 0.643 175.580 174.900 0.063 0.000 1.119 59 G CA 1.053 46.173 45.100 0.033 0.000 0.751 59 G HN 0.944 nan 8.290 nan 0.000 0.574 60 E N -0.067 120.184 120.200 0.084 0.000 3.187 60 E HA 0.147 4.497 4.350 -0.000 0.000 0.297 60 E C 0.285 177.017 176.600 0.219 0.000 1.515 60 E CA -0.775 55.696 56.400 0.118 0.000 1.641 60 E CB -1.199 28.553 29.700 0.087 0.000 1.314 60 E HN 0.438 nan 8.360 nan 0.000 0.462 61 F N 1.174 121.138 119.950 0.024 0.000 3.054 61 F HA -0.288 4.239 4.527 -0.000 0.000 0.264 61 F C -0.196 175.621 175.800 0.029 0.000 0.956 61 F CA 0.352 58.366 58.000 0.024 0.000 0.882 61 F CB -0.269 38.747 39.000 0.026 0.000 0.841 61 F HN 0.309 nan 8.300 nan 0.000 0.720 62 D N 1.544 122.085 120.400 0.235 0.000 2.514 62 D HA 0.256 4.896 4.640 -0.000 0.000 0.267 62 D C 0.884 177.247 176.300 0.105 0.000 1.165 62 D CA -0.253 53.817 54.000 0.117 0.000 0.958 62 D CB -0.171 40.675 40.800 0.076 0.000 0.992 62 D HN 0.431 nan 8.370 nan 0.000 0.506 63 I N -1.000 119.646 120.570 0.126 0.000 3.526 63 I HA 0.342 4.512 4.170 -0.000 0.000 0.294 63 I C 1.118 177.269 176.117 0.058 0.000 1.229 63 I CA -0.527 60.831 61.300 0.098 0.000 1.408 63 I CB 0.029 38.109 38.000 0.132 0.000 1.127 63 I HN -0.059 nan 8.210 nan 0.000 0.439 64 R N 3.005 123.530 120.500 0.041 0.000 2.458 64 R HA -0.062 4.278 4.340 -0.000 0.000 0.303 64 R C 1.161 177.469 176.300 0.013 0.000 1.013 64 R CA 0.354 56.464 56.100 0.017 0.000 1.026 64 R CB 0.610 30.905 30.300 -0.008 0.000 0.948 64 R HN 0.470 nan 8.270 nan 0.000 0.417 65 E N 3.314 123.521 120.200 0.011 0.000 1.998 65 E HA -0.045 4.305 4.350 -0.000 0.000 0.195 65 E C 0.279 176.880 176.600 0.002 0.000 0.994 65 E CA 1.091 57.496 56.400 0.007 0.000 0.835 65 E CB -0.264 29.440 29.700 0.007 0.000 0.786 65 E HN 0.763 nan 8.360 nan 0.000 0.467 66 G N 1.366 110.166 108.800 -0.001 0.000 2.356 66 G HA2 0.286 4.246 3.960 -0.000 0.000 0.273 66 G HA3 0.286 4.246 3.960 -0.000 0.000 0.273 66 G C -1.222 173.675 174.900 -0.006 0.000 1.213 66 G CA 0.226 45.324 45.100 -0.004 0.000 0.955 66 G HN 0.470 nan 8.290 nan 0.000 0.454 67 D N 1.550 121.946 120.400 -0.007 0.000 2.795 67 D HA 0.223 4.863 4.640 -0.000 0.000 0.206 67 D C -3.273 173.022 176.300 -0.008 0.000 1.278 67 D CA -1.729 52.265 54.000 -0.010 0.000 0.839 67 D CB 1.001 41.794 40.800 -0.012 0.000 1.700 67 D HN 0.078 nan 8.370 nan 0.000 0.549 68 P HA 0.286 nan 4.420 nan 0.000 0.266 68 P C 0.128 177.422 177.300 -0.009 0.000 1.215 68 P CA 0.007 63.103 63.100 -0.006 0.000 0.763 68 P CB 0.461 32.159 31.700 -0.004 0.000 0.806 69 I N 2.740 123.299 120.570 -0.018 0.000 3.336 69 I HA 0.408 4.578 4.170 -0.000 0.000 0.323 69 I C 0.579 176.664 176.117 -0.053 0.000 1.520 69 I CA -0.157 61.116 61.300 -0.045 0.000 0.959 69 I CB 0.609 38.588 38.000 -0.034 0.000 1.463 69 I HN 0.529 nan 8.210 nan 0.000 0.571 70 G N 1.402 110.178 108.800 -0.039 0.000 2.359 70 G HA2 0.501 4.461 3.960 -0.000 0.000 0.314 70 G HA3 0.501 4.461 3.960 -0.000 0.000 0.314 70 G C -1.885 173.015 174.900 -0.001 0.000 1.364 70 G CA -0.109 44.963 45.100 -0.046 0.000 0.978 70 G HN 0.343 nan 8.290 nan 0.000 0.615 71 A N -0.231 122.582 122.820 -0.012 0.000 2.527 71 A HA 1.039 5.359 4.320 -0.000 0.000 0.293 71 A C -0.327 177.289 177.584 0.053 0.000 1.117 71 A CA 0.211 52.256 52.037 0.014 0.000 0.723 71 A CB 2.089 21.076 19.000 -0.021 0.000 1.313 71 A HN 1.826 nan 8.150 nan 0.000 0.411 72 K N -0.778 119.644 120.400 0.037 0.000 2.509 72 K HA 0.828 5.148 4.320 -0.000 0.000 0.266 72 K C -1.892 174.686 176.600 -0.036 0.000 0.987 72 K CA -0.797 55.509 56.287 0.031 0.000 0.868 72 K CB 2.213 34.730 32.500 0.028 0.000 1.421 72 K HN 0.578 nan 8.250 nan 0.000 0.444 73 V N 1.172 121.040 119.914 -0.077 0.000 2.610 73 V HA 0.296 4.416 4.120 -0.000 0.000 0.298 73 V C -0.892 175.115 176.094 -0.145 0.000 1.067 73 V CA -0.734 61.500 62.300 -0.110 0.000 0.894 73 V CB 1.721 33.460 31.823 -0.141 0.000 1.015 73 V HN 0.966 nan 8.190 nan 0.000 0.432 74 T N 3.747 118.234 114.554 -0.113 0.000 2.733 74 T HA 0.780 5.130 4.350 -0.000 0.000 0.294 74 T C -0.558 174.076 174.700 -0.110 0.000 0.956 74 T CA -0.429 61.603 62.100 -0.113 0.000 0.987 74 T CB 0.588 69.409 68.868 -0.077 0.000 0.920 74 T HN 0.372 nan 8.240 nan 0.000 0.470 75 L N 3.618 124.758 121.223 -0.137 0.000 2.317 75 L HA 0.672 5.012 4.340 -0.000 0.000 0.281 75 L C 0.630 177.463 176.870 -0.061 0.000 1.024 75 L CA -1.019 53.756 54.840 -0.109 0.000 0.810 75 L CB 1.585 43.546 42.059 -0.162 0.000 1.240 75 L HN 0.554 nan 8.230 nan 0.000 0.427 76 R N 1.845 122.326 120.500 -0.032 0.000 2.744 76 R HA 0.455 4.795 4.340 -0.000 0.000 0.279 76 R C -0.939 175.364 176.300 0.007 0.000 0.977 76 R CA -0.789 55.305 56.100 -0.010 0.000 0.906 76 R CB 2.026 32.321 30.300 -0.008 0.000 1.197 76 R HN 0.727 nan 8.270 nan 0.000 0.463 77 D N 0.915 121.326 120.400 0.019 0.000 3.775 77 D HA -0.243 4.397 4.640 -0.000 0.000 0.161 77 D C 0.819 177.141 176.300 0.036 0.000 1.031 77 D CA 1.543 55.559 54.000 0.028 0.000 1.081 77 D CB -0.268 40.544 40.800 0.020 0.000 0.557 77 D HN 0.724 nan 8.370 nan 0.000 0.607 78 E N 0.121 120.340 120.200 0.031 0.000 2.077 78 E HA -0.151 4.199 4.350 -0.000 0.000 0.193 78 E C 2.172 178.799 176.600 0.044 0.000 0.989 78 E CA 1.257 57.678 56.400 0.035 0.000 0.800 78 E CB -0.153 29.563 29.700 0.026 0.000 0.746 78 E HN 0.347 nan 8.360 nan 0.000 0.452 79 M N 0.369 119.990 119.600 0.036 0.000 2.255 79 M HA -0.186 4.294 4.480 -0.000 0.000 0.259 79 M C 2.316 178.656 176.300 0.067 0.000 1.071 79 M CA 1.312 56.636 55.300 0.041 0.000 1.074 79 M CB -0.882 31.724 32.600 0.009 0.000 1.384 79 M HN 0.150 nan 8.290 nan 0.000 0.415 80 A N -0.270 122.585 122.820 0.059 0.000 1.903 80 A HA -0.075 4.245 4.320 -0.000 0.000 0.213 80 A C 2.066 179.744 177.584 0.158 0.000 1.185 80 A CA 0.922 53.011 52.037 0.086 0.000 0.628 80 A CB -0.324 18.706 19.000 0.049 0.000 0.830 80 A HN 0.513 nan 8.150 nan 0.000 0.446 81 E N 0.219 120.483 120.200 0.107 0.000 2.006 81 E HA -0.178 4.172 4.350 -0.000 0.000 0.192 81 E C 1.778 178.421 176.600 0.071 0.000 0.993 81 E CA 1.207 57.655 56.400 0.080 0.000 0.808 81 E CB -0.317 29.405 29.700 0.036 0.000 0.764 81 E HN 0.650 nan 8.360 nan 0.000 0.449 82 E N -0.043 120.196 120.200 0.064 0.000 2.339 82 E HA -0.224 4.126 4.350 -0.000 0.000 0.201 82 E C 1.669 178.321 176.600 0.088 0.000 1.015 82 E CA 0.858 57.287 56.400 0.050 0.000 0.841 82 E CB -0.154 29.577 29.700 0.052 0.000 0.754 82 E HN 0.225 nan 8.360 nan 0.000 0.508 83 F N 0.371 120.323 119.950 0.003 0.000 2.274 83 F HA 0.064 4.591 4.527 -0.000 0.000 0.288 83 F C 1.838 177.661 175.800 0.039 0.000 1.069 83 F CA 0.526 58.536 58.000 0.016 0.000 1.343 83 F CB 0.008 39.016 39.000 0.013 0.000 1.089 83 F HN -0.147 nan 8.300 nan 0.000 0.517 84 L N 0.424 121.753 121.223 0.177 0.000 2.353 84 L HA -0.170 4.170 4.340 -0.000 0.000 0.220 84 L C 1.730 178.577 176.870 -0.039 0.000 1.133 84 L CA 0.915 55.819 54.840 0.105 0.000 0.798 84 L CB -0.640 41.545 42.059 0.210 0.000 0.922 84 L HN 0.272 nan 8.230 nan 0.000 0.445 85 Q N -0.627 119.125 119.800 -0.079 0.000 2.491 85 Q HA -0.076 4.264 4.340 -0.000 0.000 0.214 85 Q C 1.202 177.129 176.000 -0.122 0.000 0.970 85 Q CA 1.257 56.985 55.803 -0.126 0.000 0.960 85 Q CB 0.034 28.692 28.738 -0.135 0.000 0.996 85 Q HN 0.638 nan 8.270 nan 0.000 0.524 86 T N -6.438 108.018 114.554 -0.164 0.000 3.211 86 T HA 0.252 4.602 4.350 -0.000 0.000 0.261 86 T C 1.662 176.249 174.700 -0.188 0.000 0.880 86 T CA 0.249 62.247 62.100 -0.170 0.000 0.903 86 T CB -0.249 68.498 68.868 -0.201 0.000 1.264 86 T HN 0.113 nan 8.240 nan 0.000 0.532 87 A N 2.427 125.083 122.820 -0.274 0.000 1.832 87 A HA 0.258 4.578 4.320 -0.000 0.000 0.214 87 A C 2.216 179.833 177.584 0.055 0.000 1.200 87 A CA 1.456 53.436 52.037 -0.095 0.000 0.610 87 A CB -1.146 17.831 19.000 -0.040 0.000 0.842 87 A HN 0.428 nan 8.150 nan 0.000 0.444 88 L N -0.342 120.878 121.223 -0.004 0.000 2.010 88 L HA -0.212 4.128 4.340 -0.000 0.000 0.219 88 L C -0.337 176.436 176.870 -0.162 0.000 1.077 88 L CA 2.124 56.855 54.840 -0.182 0.000 0.773 88 L CB -1.875 40.141 42.059 -0.072 0.000 0.892 88 L HN 0.241 nan 8.230 nan 0.000 0.436 89 P HA -0.186 nan 4.420 nan 0.000 0.218 89 P C 1.490 178.760 177.300 -0.050 0.000 1.146 89 P CA 1.382 64.448 63.100 -0.056 0.000 0.820 89 P CB -0.007 31.670 31.700 -0.038 0.000 0.778 90 L N -2.754 118.446 121.223 -0.038 0.000 2.612 90 L HA 0.257 4.597 4.340 -0.000 0.000 0.230 90 L C 0.906 177.784 176.870 0.014 0.000 1.140 90 L CA -0.419 54.423 54.840 0.004 0.000 0.896 90 L CB -0.446 41.636 42.059 0.039 0.000 1.065 90 L HN -0.081 nan 8.230 nan 0.000 0.447 91 A N -0.219 122.550 122.820 -0.085 0.000 2.413 91 A HA 0.609 4.929 4.320 -0.000 0.000 0.307 91 A C 0.132 177.644 177.584 -0.119 0.000 1.087 91 A CA -0.504 51.456 52.037 -0.127 0.000 0.750 91 A CB 1.534 20.237 19.000 -0.496 0.000 1.296 91 A HN 0.215 nan 8.150 nan 0.000 0.423 92 E N 0.980 121.143 120.200 -0.062 0.000 2.419 92 E HA 0.240 4.590 4.350 -0.000 0.000 0.197 92 E C 0.043 176.624 176.600 -0.031 0.000 0.920 92 E CA -0.449 55.925 56.400 -0.042 0.000 1.085 92 E CB -0.340 29.354 29.700 -0.011 0.000 1.084 92 E HN 0.603 nan 8.360 nan 0.000 0.490 93 L N 1.352 122.579 121.223 0.007 0.000 2.594 93 L HA -0.096 4.244 4.340 -0.000 0.000 0.323 93 L C 0.214 177.123 176.870 0.065 0.000 1.306 93 L CA 0.676 55.545 54.840 0.048 0.000 0.841 93 L CB -0.167 41.945 42.059 0.089 0.000 1.055 93 L HN 0.385 nan 8.230 nan 0.000 0.565 94 A N -0.210 122.691 122.820 0.135 0.000 2.452 94 A HA 0.559 4.879 4.320 -0.000 0.000 0.294 94 A C -0.342 177.382 177.584 0.234 0.000 1.010 94 A CA -0.232 51.960 52.037 0.259 0.000 0.613 94 A CB 0.223 19.274 19.000 0.086 0.000 1.363 94 A HN 1.108 nan 8.150 nan 0.000 0.463 95 T N -1.650 113.025 114.554 0.202 0.000 0.541 95 T HA 0.241 4.591 4.350 -0.000 0.000 0.774 95 T C 1.388 176.209 174.700 0.203 0.000 0.992 95 T CA 1.839 64.000 62.100 0.103 0.000 4.077 95 T CB -1.888 66.980 68.868 -0.000 0.000 2.303 95 T HN 3.047 nan 8.240 nan 0.000 0.398 96 S N -0.005 115.790 115.700 0.158 0.000 2.062 96 S HA -0.500 3.970 4.470 -0.000 0.000 0.214 96 S C 1.257 175.969 174.600 0.186 0.000 1.117 96 S CA 2.329 60.614 58.200 0.141 0.000 1.732 96 S CB -1.833 61.425 63.200 0.097 0.000 2.356 96 S HN 1.734 nan 8.310 nan 0.000 0.584 97 Q N 0.523 120.465 119.800 0.236 0.000 2.329 97 Q HA 0.394 4.734 4.340 -0.000 0.000 0.208 97 Q C -0.593 175.514 176.000 0.180 0.000 0.934 97 Q CA -0.149 55.768 55.803 0.190 0.000 0.951 97 Q CB -0.089 28.749 28.738 0.167 0.000 1.017 97 Q HN 0.669 nan 8.270 nan 0.000 0.490 98 F N -0.206 119.814 119.950 0.116 0.000 2.507 98 F HA 0.286 4.813 4.527 -0.000 0.000 0.327 98 F C 0.503 176.371 175.800 0.114 0.000 1.068 98 F CA -1.082 57.005 58.000 0.145 0.000 0.965 98 F CB 1.379 40.431 39.000 0.087 0.000 1.192 98 F HN -0.035 nan 8.300 nan 0.000 0.476 99 D N 0.448 121.009 120.400 0.269 0.000 2.369 99 D HA 0.079 4.719 4.640 -0.000 0.000 0.241 99 D C 0.161 176.564 176.300 0.171 0.000 1.271 99 D CA 0.379 54.482 54.000 0.171 0.000 0.942 99 D CB 0.695 41.572 40.800 0.129 0.000 1.129 99 D HN 0.485 nan 8.370 nan 0.000 0.476 100 D N -1.231 119.237 120.400 0.112 0.000 2.350 100 D HA 0.048 4.688 4.640 -0.000 0.000 0.213 100 D C 0.538 176.888 176.300 0.083 0.000 1.031 100 D CA 0.550 54.605 54.000 0.091 0.000 0.861 100 D CB 0.377 41.217 40.800 0.067 0.000 0.926 100 D HN 0.186 nan 8.370 nan 0.000 0.520 101 T N -0.920 113.687 114.554 0.089 0.000 3.092 101 T HA 0.386 4.736 4.350 -0.000 0.000 0.258 101 T C 1.293 176.044 174.700 0.086 0.000 1.031 101 T CA 0.146 62.288 62.100 0.071 0.000 0.925 101 T CB 0.791 69.691 68.868 0.054 0.000 1.036 101 T HN 0.216 nan 8.240 nan 0.000 0.544 102 G N 2.151 111.042 108.800 0.151 0.000 2.171 102 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.238 102 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.238 102 G C -0.282 174.798 174.900 0.300 0.000 1.039 102 G CA -0.449 44.787 45.100 0.226 0.000 0.759 102 G HN 0.572 nan 8.290 nan 0.000 0.501 103 N N -0.934 117.924 118.700 0.262 0.000 2.525 103 N HA 0.902 5.642 4.740 -0.000 0.000 0.288 103 N C -0.541 175.072 175.510 0.172 0.000 1.242 103 N CA -0.589 52.579 53.050 0.197 0.000 0.905 103 N CB 1.418 39.931 38.487 0.043 0.000 1.258 103 N HN 0.644 nan 8.380 nan 0.000 0.551 104 F N -2.284 117.530 119.950 -0.227 0.000 2.690 104 F HA 0.533 5.060 4.527 -0.000 0.000 0.311 104 F C -1.354 174.349 175.800 -0.161 0.000 1.111 104 F CA -0.932 56.818 58.000 -0.416 0.000 1.003 104 F CB 1.235 39.506 39.000 -1.216 0.000 1.283 104 F HN 0.298 nan 8.300 nan 0.000 0.442 105 S N 3.193 118.807 115.700 -0.144 0.000 2.521 105 S HA 0.887 5.357 4.470 -0.000 0.000 0.295 105 S C -1.209 173.433 174.600 0.070 0.000 1.098 105 S CA -0.522 57.575 58.200 -0.172 0.000 0.999 105 S CB 0.966 64.077 63.200 -0.148 0.000 1.034 105 S HN 0.960 nan 8.310 nan 0.000 0.483 106 F N 1.573 121.491 119.950 -0.053 0.000 2.650 106 F HA 0.979 5.506 4.527 -0.000 0.000 0.320 106 F C 0.203 176.019 175.800 0.027 0.000 1.091 106 F CA -0.193 57.826 58.000 0.031 0.000 0.962 106 F CB 0.888 39.951 39.000 0.104 0.000 1.363 106 F HN 1.031 nan 8.300 nan 0.000 0.482 129 D N 3.997 124.345 120.400 -0.087 0.000 2.217 129 D HA 0.641 5.280 4.640 -0.000 0.000 0.248 129 D C -0.809 175.372 176.300 -0.199 0.000 1.008 129 D CA -0.231 53.702 54.000 -0.112 0.000 0.914 129 D CB 3.050 43.847 40.800 -0.004 0.000 1.182 129 D HN 0.235 nan 8.370 nan 0.000 0.451 130 V N 1.724 121.391 119.914 -0.411 0.000 2.509 130 V HA 0.225 4.345 4.120 -0.000 0.000 0.289 130 V C -0.313 175.400 176.094 -0.634 0.000 1.026 130 V CA -0.597 61.389 62.300 -0.523 0.000 0.872 130 V CB 1.809 33.226 31.823 -0.677 0.000 1.017 130 V HN 0.569 nan 8.190 nan 0.000 0.436 131 T N 3.275 117.585 114.554 -0.407 0.000 2.895 131 T HA 0.751 5.101 4.350 -0.000 0.000 0.283 131 T C -0.402 174.070 174.700 -0.379 0.000 1.014 131 T CA -0.724 61.135 62.100 -0.402 0.000 1.037 131 T CB 2.259 70.964 68.868 -0.272 0.000 1.006 131 T HN 0.279 nan 8.240 nan 0.000 0.468 132 V N 2.685 122.293 119.914 -0.510 0.000 2.443 132 V HA 0.396 4.516 4.120 -0.000 0.000 0.293 132 V C -0.083 175.887 176.094 -0.207 0.000 1.021 132 V CA -0.964 61.125 62.300 -0.350 0.000 0.848 132 V CB 1.338 32.884 31.823 -0.463 0.000 0.998 132 V HN 0.935 nan 8.190 nan 0.000 0.424 133 N N 4.823 123.455 118.700 -0.113 0.000 2.422 133 N HA 0.653 5.393 4.740 -0.000 0.000 0.266 133 N C -1.222 174.252 175.510 -0.060 0.000 1.007 133 N CA -0.540 52.458 53.050 -0.088 0.000 0.941 133 N CB 0.944 39.365 38.487 -0.109 0.000 1.115 133 N HN 0.574 nan 8.380 nan 0.000 0.492 134 L N 3.227 124.429 121.223 -0.036 0.000 2.342 134 L HA 0.768 5.108 4.340 -0.000 0.000 0.271 134 L C -0.423 176.345 176.870 -0.169 0.000 1.008 134 L CA -0.829 53.980 54.840 -0.052 0.000 0.818 134 L CB 1.885 43.996 42.059 0.085 0.000 1.296 134 L HN 0.288 nan 8.230 nan 0.000 0.427 135 V N 1.751 121.523 119.914 -0.238 0.000 3.301 135 V HA 0.487 4.607 4.120 -0.000 0.000 0.291 135 V C -1.521 174.431 176.094 -0.237 0.000 1.549 135 V CA -0.772 61.361 62.300 -0.278 0.000 1.061 135 V CB 2.885 34.397 31.823 -0.519 0.000 1.154 135 V HN 0.873 nan 8.190 nan 0.000 0.466 136 R N 2.399 122.782 120.500 -0.196 0.000 2.598 136 R HA 0.565 4.905 4.340 -0.000 0.000 0.279 136 R C -2.147 174.149 176.300 -0.007 0.000 0.984 136 R CA -1.450 54.553 56.100 -0.160 0.000 0.999 136 R CB 0.456 30.583 30.300 -0.288 0.000 1.114 136 R HN 0.438 nan 8.270 nan 0.000 0.493 137 P HA -0.290 nan 4.420 nan 0.000 0.233 137 P C 0.823 178.200 177.300 0.128 0.000 1.146 137 P CA 2.351 65.488 63.100 0.063 0.000 0.931 137 P CB -0.085 31.640 31.700 0.042 0.000 0.777 138 G N -3.216 105.720 108.800 0.226 0.000 3.562 138 G HA2 -0.067 3.893 3.960 -0.000 0.000 0.279 138 G HA3 -0.067 3.893 3.960 -0.000 0.000 0.279 138 G C 0.674 175.694 174.900 0.201 0.000 1.314 138 G CA -0.273 44.932 45.100 0.174 0.000 1.189 138 G HN 0.187 nan 8.290 nan 0.000 0.562 139 Y N 1.085 121.422 120.300 0.063 0.000 2.314 139 Y HA -0.074 4.476 4.550 -0.000 0.000 0.293 139 Y C 2.679 178.593 175.900 0.023 0.000 1.129 139 Y CA 1.200 59.326 58.100 0.043 0.000 1.201 139 Y CB 0.015 38.487 38.460 0.020 0.000 0.999 139 Y HN 0.337 nan 8.280 nan 0.000 0.541 140 R N -0.292 120.235 120.500 0.046 0.000 2.185 140 R HA -0.167 4.173 4.340 -0.000 0.000 0.247 140 R C 1.761 177.997 176.300 -0.106 0.000 1.159 140 R CA 1.714 57.788 56.100 -0.042 0.000 0.988 140 R CB -0.602 29.702 30.300 0.005 0.000 0.871 140 R HN 0.289 nan 8.270 nan 0.000 0.458 141 V N 0.727 120.589 119.914 -0.087 0.000 2.546 141 V HA -0.228 3.892 4.120 -0.000 0.000 0.254 141 V C 2.131 178.145 176.094 -0.134 0.000 1.076 141 V CA 1.957 64.204 62.300 -0.088 0.000 1.087 141 V CB -0.428 31.359 31.823 -0.060 0.000 0.674 141 V HN 0.589 nan 8.190 nan 0.000 0.470 142 A N -1.870 120.804 122.820 -0.244 0.000 2.303 142 A HA 0.170 4.490 4.320 -0.000 0.000 0.217 142 A C 1.892 179.305 177.584 -0.285 0.000 1.205 142 A CA 0.108 51.979 52.037 -0.276 0.000 0.875 142 A CB 0.107 18.880 19.000 -0.378 0.000 0.910 142 A HN 0.312 nan 8.150 nan 0.000 0.501 143 K N 0.357 120.593 120.400 -0.273 0.000 2.373 143 K HA 0.118 4.438 4.320 -0.000 0.000 0.200 143 K C 0.709 177.252 176.600 -0.095 0.000 1.054 143 K CA 0.072 56.252 56.287 -0.180 0.000 1.065 143 K CB 0.409 32.811 32.500 -0.165 0.000 0.886 143 K HN 0.762 nan 8.250 nan 0.000 0.546 144 R N 0.422 120.870 120.500 -0.087 0.000 2.574 144 R HA 0.233 4.573 4.340 -0.000 0.000 0.266 144 R C 0.117 176.389 176.300 -0.048 0.000 1.157 144 R CA -0.391 55.676 56.100 -0.054 0.000 1.187 144 R CB 0.394 30.666 30.300 -0.047 0.000 1.179 144 R HN -0.308 nan 8.270 nan 0.000 0.600 145 D N 0.096 120.475 120.400 -0.035 0.000 2.214 145 D HA -0.008 4.632 4.640 -0.000 0.000 0.217 145 D C -0.171 176.112 176.300 -0.029 0.000 0.973 145 D CA 1.178 55.160 54.000 -0.030 0.000 0.880 145 D CB 0.036 40.822 40.800 -0.023 0.000 1.031 145 D HN 0.378 nan 8.370 nan 0.000 0.468 146 K N 0.755 121.140 120.400 -0.026 0.000 2.350 146 K HA 0.448 4.768 4.320 -0.000 0.000 0.279 146 K C 0.551 177.135 176.600 -0.027 0.000 1.027 146 K CA 0.246 56.519 56.287 -0.024 0.000 0.969 146 K CB 0.987 33.475 32.500 -0.020 0.000 0.954 146 K HN 0.068 nan 8.250 nan 0.000 0.474 147 A N 1.479 124.284 122.820 -0.025 0.000 2.750 147 A HA -0.235 4.085 4.320 -0.000 0.000 0.298 147 A C 0.624 178.187 177.584 -0.034 0.000 1.500 147 A CA 1.075 53.096 52.037 -0.026 0.000 0.891 147 A CB -2.516 16.470 19.000 -0.024 0.000 0.972 147 A HN 0.876 nan 8.150 nan 0.000 0.531 148 S N -1.489 114.187 115.700 -0.039 0.000 2.560 148 S HA 0.495 4.965 4.470 -0.000 0.000 0.276 148 S C 0.129 174.700 174.600 -0.049 0.000 1.350 148 S CA 0.735 58.903 58.200 -0.053 0.000 1.024 148 S CB 0.967 64.131 63.200 -0.060 0.000 0.864 148 S HN 1.116 nan 8.310 nan 0.000 0.536 149 R N -0.107 120.357 120.500 -0.060 0.000 2.629 149 R HA 0.451 4.791 4.340 -0.000 0.000 0.266 149 R C -1.001 175.267 176.300 -0.053 0.000 1.051 149 R CA -0.193 55.878 56.100 -0.047 0.000 0.895 149 R CB 2.091 32.368 30.300 -0.038 0.000 1.246 149 R HN 0.807 nan 8.270 nan 0.000 0.459 150 S N 3.485 119.165 115.700 -0.033 0.000 2.549 150 S HA 0.299 4.769 4.470 -0.000 0.000 0.279 150 S C 0.337 174.940 174.600 0.005 0.000 1.321 150 S CA -0.596 57.592 58.200 -0.020 0.000 1.054 150 S CB 0.288 63.486 63.200 -0.002 0.000 0.899 150 S HN 0.377 nan 8.310 nan 0.000 0.497 151 I N 6.132 126.722 120.570 0.034 0.000 2.618 151 I HA 0.203 4.373 4.170 -0.000 0.000 0.284 151 I C -1.889 174.286 176.117 0.098 0.000 1.146 151 I CA -2.287 59.071 61.300 0.096 0.000 1.425 151 I CB -0.215 37.901 38.000 0.193 0.000 1.383 151 I HN 0.464 nan 8.210 nan 0.000 0.562 152 P HA 0.044 nan 4.420 nan 0.000 0.268 152 P C 1.170 178.534 177.300 0.106 0.000 1.204 152 P CA 0.040 63.190 63.100 0.084 0.000 0.768 152 P CB 0.444 32.186 31.700 0.070 0.000 0.842 153 T N 0.874 115.473 114.554 0.076 0.000 2.721 153 T HA -0.274 4.076 4.350 -0.000 0.000 0.268 153 T C 1.302 176.048 174.700 0.076 0.000 1.038 153 T CA 1.513 63.654 62.100 0.069 0.000 1.145 153 T CB -0.563 68.335 68.868 0.050 0.000 0.858 153 T HN 0.238 nan 8.240 nan 0.000 0.459 154 K N 0.565 121.016 120.400 0.086 0.000 2.057 154 K HA -0.025 4.295 4.320 -0.000 0.000 0.207 154 K C 2.178 178.854 176.600 0.125 0.000 1.049 154 K CA 1.447 57.789 56.287 0.092 0.000 0.931 154 K CB -0.712 31.842 32.500 0.090 0.000 0.714 154 K HN 0.556 nan 8.250 nan 0.000 0.440 155 H N 0.613 119.708 119.070 0.043 0.000 2.547 155 H HA 0.171 4.727 4.556 -0.000 0.000 0.266 155 H C -0.059 175.300 175.328 0.052 0.000 0.988 155 H CA -0.020 56.056 56.048 0.048 0.000 1.147 155 H CB 0.235 30.026 29.762 0.049 0.000 1.365 155 H HN -0.087 nan 8.280 nan 0.000 0.589 156 R N 0.168 120.692 120.500 0.039 0.000 2.649 156 R HA 0.163 4.503 4.340 -0.000 0.000 0.270 156 R C -0.615 175.660 176.300 -0.043 0.000 1.105 156 R CA -0.857 55.249 56.100 0.010 0.000 1.193 156 R CB 0.530 30.860 30.300 0.050 0.000 1.120 156 R HN 0.149 nan 8.270 nan 0.000 0.561 157 L N 1.922 123.124 121.223 -0.035 0.000 2.282 157 L HA 0.301 4.641 4.340 -0.000 0.000 0.288 157 L C -0.656 176.222 176.870 0.014 0.000 1.033 157 L CA -0.263 54.558 54.840 -0.032 0.000 0.807 157 L CB 0.970 43.000 42.059 -0.048 0.000 1.209 157 L HN 0.438 nan 8.230 nan 0.000 0.423 158 N N 5.416 124.126 118.700 0.017 0.000 2.463 158 N HA 0.424 5.164 4.740 -0.000 0.000 0.270 158 N C -1.982 173.554 175.510 0.044 0.000 1.205 158 N CA -1.241 51.827 53.050 0.031 0.000 0.974 158 N CB 0.455 38.953 38.487 0.018 0.000 1.197 158 N HN 0.373 nan 8.380 nan 0.000 0.504 159 P HA -0.180 nan 4.420 nan 0.000 0.215 159 P C 0.592 177.847 177.300 -0.075 0.000 1.157 159 P CA 1.612 64.740 63.100 0.047 0.000 0.868 159 P CB 0.132 31.861 31.700 0.048 0.000 0.788 160 A N 0.184 122.964 122.820 -0.066 0.000 1.845 160 A HA -0.220 4.100 4.320 -0.000 0.000 0.215 160 A C 1.987 179.534 177.584 -0.060 0.000 1.195 160 A CA 2.040 54.022 52.037 -0.091 0.000 0.616 160 A CB -1.577 17.391 19.000 -0.054 0.000 0.832 160 A HN 0.120 nan 8.150 nan 0.000 0.443 161 D N 0.116 120.507 120.400 -0.014 0.000 2.311 161 D HA -0.061 4.579 4.640 -0.000 0.000 0.212 161 D C 1.948 178.277 176.300 0.049 0.000 0.972 161 D CA 1.239 55.248 54.000 0.016 0.000 0.887 161 D CB -0.141 40.668 40.800 0.014 0.000 0.915 161 D HN 0.493 nan 8.370 nan 0.000 0.497 162 A N 0.569 123.415 122.820 0.042 0.000 1.861 162 A HA -0.034 4.286 4.320 -0.000 0.000 0.212 162 A C 2.528 180.156 177.584 0.073 0.000 1.199 162 A CA 0.460 52.574 52.037 0.128 0.000 0.613 162 A CB -0.634 18.492 19.000 0.210 0.000 0.846 162 A HN 0.095 nan 8.150 nan 0.000 0.446 163 V N 0.582 120.390 119.914 -0.177 0.000 2.317 163 V HA -0.341 3.779 4.120 -0.000 0.000 0.251 163 V C 3.032 179.053 176.094 -0.123 0.000 1.065 163 V CA 2.187 64.297 62.300 -0.316 0.000 1.049 163 V CB -1.503 30.053 31.823 -0.446 0.000 0.651 163 V HN 0.616 nan 8.190 nan 0.000 0.450 164 A N -0.015 122.774 122.820 -0.051 0.000 1.841 164 A HA -0.281 4.039 4.320 -0.000 0.000 0.216 164 A C 2.112 179.726 177.584 0.050 0.000 1.199 164 A CA 2.265 54.301 52.037 -0.002 0.000 0.621 164 A CB -0.904 18.113 19.000 0.029 0.000 0.835 164 A HN 0.522 nan 8.150 nan 0.000 0.445 165 F N 0.884 120.828 119.950 -0.011 0.000 2.043 165 F HA -0.261 4.266 4.527 -0.000 0.000 0.297 165 F C 2.023 177.843 175.800 0.033 0.000 1.118 165 F CA 2.137 60.149 58.000 0.020 0.000 1.202 165 F CB -0.438 38.585 39.000 0.037 0.000 0.965 165 F HN 0.229 nan 8.300 nan 0.000 0.482 166 I N 0.040 120.515 120.570 -0.158 0.000 2.163 166 I HA -0.259 3.911 4.170 -0.000 0.000 0.240 166 I C 2.490 178.494 176.117 -0.188 0.000 1.081 166 I CA 1.745 62.898 61.300 -0.246 0.000 1.353 166 I CB -0.887 37.104 38.000 -0.015 0.000 1.054 166 I HN 0.240 nan 8.210 nan 0.000 0.407 167 E N 0.817 120.941 120.200 -0.128 0.000 2.147 167 E HA -0.297 4.053 4.350 -0.000 0.000 0.199 167 E C 1.763 178.303 176.600 -0.101 0.000 1.005 167 E CA 1.477 57.812 56.400 -0.108 0.000 0.810 167 E CB -0.039 29.597 29.700 -0.107 0.000 0.736 167 E HN 0.288 nan 8.360 nan 0.000 0.460 168 S N -0.276 115.351 115.700 -0.122 0.000 2.942 168 S HA 0.022 4.492 4.470 -0.000 0.000 0.244 168 S C -0.524 174.005 174.600 -0.118 0.000 1.011 168 S CA 0.294 58.431 58.200 -0.106 0.000 1.102 168 S CB -0.152 63.002 63.200 -0.078 0.000 0.812 168 S HN 0.164 nan 8.310 nan 0.000 0.486 169 T N 2.059 116.566 114.554 -0.079 0.000 3.686 169 T HA 0.254 4.604 4.350 -0.000 0.000 0.248 169 T C -1.445 173.453 174.700 0.331 0.000 1.090 169 T CA -0.447 61.705 62.100 0.087 0.000 1.659 169 T CB -0.212 68.564 68.868 -0.152 0.000 0.780 169 T HN 0.300 nan 8.240 nan 0.000 0.632 170 Y N 0.832 121.073 120.300 -0.098 0.000 3.535 170 Y HA -0.151 4.399 4.550 -0.000 0.000 0.220 170 Y C 0.386 176.240 175.900 -0.077 0.000 1.477 170 Y CA 0.536 58.591 58.100 -0.076 0.000 1.658 170 Y CB -2.228 36.194 38.460 -0.063 0.000 1.552 170 Y HN 0.895 nan 8.280 nan 0.000 0.596 171 D N -3.455 116.949 120.400 0.006 0.000 3.242 171 D HA 0.644 5.284 4.640 -0.000 0.000 0.357 171 D C -1.481 174.787 176.300 -0.054 0.000 1.486 171 D CA -0.487 53.498 54.000 -0.025 0.000 0.817 171 D CB 0.850 41.632 40.800 -0.029 0.000 1.424 171 D HN 0.000 nan 8.370 nan 0.000 0.502 172 V N 0.358 120.236 119.914 -0.060 0.000 3.007 172 V HA 0.441 4.561 4.120 -0.000 0.000 0.311 172 V C 0.676 176.724 176.094 -0.076 0.000 1.120 172 V CA -0.434 61.827 62.300 -0.066 0.000 0.980 172 V CB 1.470 33.260 31.823 -0.055 0.000 1.033 172 V HN 0.845 nan 8.190 nan 0.000 0.429 173 E N 2.434 122.581 120.200 -0.089 0.000 4.456 173 E HA 0.042 4.392 4.350 -0.000 0.000 0.581 173 E C 0.495 177.054 176.600 -0.068 0.000 0.549 173 E CA -0.222 56.114 56.400 -0.108 0.000 3.939 173 E CB -0.312 29.306 29.700 -0.136 0.000 2.250 173 E HN 0.269 nan 8.360 nan 0.000 0.300 174 V N 0.000 119.874 119.914 -0.066 0.000 2.409 174 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 174 V CA 0.000 62.282 62.300 -0.029 0.000 1.235 174 V CB 0.000 31.804 31.823 -0.032 0.000 1.184 174 V HN 0.000 nan 8.190 nan 0.000 0.556