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 1r0q_1_A DATA FIRST_RESID 2 DATA SEQUENCE ADGAKIYAQC AGCHQQNGQG IPGAFPPLAG HVAEILAKEG GREYLILVLL DATA SEQUENCE YGLQGQIEVK GMKYNGVMSS FAQLKDEEIA AVLNHIATAW GDAKKVKGFK DATA SEQUENCE PFTAEEVKKL RAKKLTPQQV LAERKKLGLK 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.575 177.584 -0.015 0.000 1.274 2 A CA 0.000 52.031 52.037 -0.010 0.000 0.836 2 A CB 0.000 18.995 19.000 -0.009 0.000 0.831 3 D N 1.897 122.283 120.400 -0.024 0.000 2.454 3 D HA 0.469 5.110 4.640 0.002 0.000 0.225 3 D C 1.323 177.587 176.300 -0.061 0.000 1.081 3 D CA 0.534 54.513 54.000 -0.036 0.000 0.864 3 D CB 1.159 41.938 40.800 -0.035 0.000 1.040 3 D HN 0.670 nan 8.370 nan 0.000 0.517 4 G N 2.884 111.649 108.800 -0.059 0.000 2.432 4 G HA2 -0.190 3.771 3.960 0.002 0.000 0.219 4 G HA3 -0.190 3.771 3.960 0.002 0.000 0.219 4 G C 1.361 176.102 174.900 -0.264 0.000 1.135 4 G CA 0.853 45.901 45.100 -0.086 0.000 0.767 4 G HN 0.589 nan 8.290 nan 0.000 0.550 5 A N 1.720 124.331 122.820 -0.349 0.000 1.902 5 A HA -0.047 4.274 4.320 0.002 0.000 0.217 5 A C 2.266 179.670 177.584 -0.300 0.000 1.181 5 A CA 2.190 53.857 52.037 -0.617 0.000 0.623 5 A CB -0.385 18.443 19.000 -0.287 0.000 0.818 5 A HN 0.548 nan 8.150 nan 0.000 0.443 6 K N -0.291 120.016 120.400 -0.156 0.000 2.103 6 K HA 0.037 4.358 4.320 0.002 0.000 0.204 6 K C 1.669 178.222 176.600 -0.077 0.000 1.052 6 K CA 1.587 57.821 56.287 -0.089 0.000 0.945 6 K CB -0.554 31.912 32.500 -0.057 0.000 0.722 6 K HN 0.391 nan 8.250 nan 0.000 0.443 7 I N 0.612 121.138 120.570 -0.074 0.000 2.179 7 I HA -0.273 3.898 4.170 0.002 0.000 0.242 7 I C 2.590 178.680 176.117 -0.045 0.000 1.088 7 I CA 1.520 62.791 61.300 -0.048 0.000 1.357 7 I CB -0.378 37.601 38.000 -0.035 0.000 1.051 7 I HN 0.172 nan 8.210 nan 0.000 0.409 8 Y N 1.566 121.759 120.300 -0.178 0.000 2.224 8 Y HA -0.293 4.259 4.550 0.002 0.000 0.289 8 Y C 2.519 178.376 175.900 -0.072 0.000 1.146 8 Y CA 1.410 59.435 58.100 -0.124 0.000 1.182 8 Y CB -0.176 38.218 38.460 -0.111 0.000 0.983 8 Y HN 0.133 nan 8.280 nan 0.000 0.524 9 A N 0.333 123.085 122.820 -0.114 0.000 1.940 9 A HA -0.271 4.051 4.320 0.002 0.000 0.219 9 A C 2.011 179.491 177.584 -0.173 0.000 1.176 9 A CA 2.003 53.964 52.037 -0.128 0.000 0.631 9 A CB -0.698 18.275 19.000 -0.045 0.000 0.814 9 A HN 0.700 nan 8.150 nan 0.000 0.446 10 Q N -1.976 117.743 119.800 -0.135 0.000 2.436 10 Q HA -0.007 4.335 4.340 0.002 0.000 0.209 10 Q C 1.430 177.355 176.000 -0.124 0.000 0.965 10 Q CA 0.846 56.590 55.803 -0.099 0.000 0.910 10 Q CB -0.406 28.301 28.738 -0.052 0.000 0.980 10 Q HN 0.864 nan 8.270 nan 0.000 0.491 11 C N 0.164 119.320 119.300 -0.241 0.000 2.969 11 C HA 0.736 5.197 4.460 0.002 0.000 0.260 11 C C 1.487 176.211 174.990 -0.443 0.000 1.618 11 C CA -0.152 58.711 59.018 -0.259 0.000 1.774 11 C CB -0.234 nan 27.740 nan 0.000 3.063 11 C HN 0.317 nan 8.230 nan 0.000 0.506 12 A N 0.046 122.566 122.820 -0.499 0.000 2.307 12 A HA 0.469 4.790 4.320 0.002 0.000 0.218 12 A C 2.026 179.440 177.584 -0.282 0.000 1.228 12 A CA 1.151 52.846 52.037 -0.570 0.000 0.857 12 A CB -0.539 18.137 19.000 -0.540 0.000 0.897 12 A HN 1.020 nan 8.150 nan 0.000 0.495 13 G N -1.007 107.645 108.800 -0.248 0.000 2.498 13 G HA2 -0.158 3.803 3.960 0.002 0.000 0.219 13 G HA3 -0.158 3.803 3.960 0.002 0.000 0.219 13 G C 1.202 175.905 174.900 -0.329 0.000 1.119 13 G CA 1.544 46.517 45.100 -0.211 0.000 0.766 13 G HN 0.524 nan 8.290 nan 0.000 0.552 14 C N -1.242 117.756 119.300 -0.504 0.000 2.519 14 C HA 0.254 4.715 4.460 0.002 0.000 0.297 14 C C 2.222 176.876 174.990 -0.560 0.000 1.414 14 C CA 0.161 58.578 59.018 -1.002 0.000 1.893 14 C CB -0.636 26.257 27.740 -1.412 0.000 2.134 14 C HN 0.496 nan 8.230 nan 0.000 0.580 15 H N 0.629 119.603 119.070 -0.160 0.000 2.547 15 H HA 0.087 4.644 4.556 0.002 0.000 0.272 15 H C 0.054 175.402 175.328 0.033 0.000 0.989 15 H CA 1.010 57.067 56.048 0.014 0.000 1.214 15 H CB 0.014 29.841 29.762 0.108 0.000 1.389 15 H HN 0.530 nan 8.280 nan 0.000 0.577 16 Q N -0.508 119.344 119.800 0.086 0.000 3.043 16 Q HA -0.147 4.195 4.340 0.002 0.000 0.026 16 Q C 0.950 177.071 176.000 0.202 0.000 1.654 16 Q CA 0.181 56.028 55.803 0.073 0.000 0.229 16 Q CB -0.315 28.452 28.738 0.048 0.000 2.065 16 Q HN 0.312 nan 8.270 nan 0.000 0.318 17 Q N 1.046 120.953 119.800 0.179 0.000 2.170 17 Q HA -0.124 4.217 4.340 0.002 0.000 0.203 17 Q C 1.281 177.534 176.000 0.421 0.000 0.976 17 Q CA 2.069 58.073 55.803 0.335 0.000 0.858 17 Q CB -0.107 28.756 28.738 0.208 0.000 0.907 17 Q HN 0.725 nan 8.270 nan 0.000 0.433 18 N N -0.672 118.129 118.700 0.169 0.000 2.398 18 N HA 0.037 4.778 4.740 0.002 0.000 0.188 18 N C 1.028 176.108 175.510 -0.718 0.000 1.122 18 N CA 0.904 53.955 53.050 0.000 0.000 0.866 18 N CB -0.015 38.442 38.487 -0.050 0.000 0.970 18 N HN 0.219 nan 8.380 nan 0.000 0.462 19 G N 0.014 108.420 108.800 -0.656 0.000 2.168 19 G HA2 -0.373 3.588 3.960 0.002 0.000 0.263 19 G HA3 -0.373 3.588 3.960 0.002 0.000 0.263 19 G C 0.648 175.119 174.900 -0.716 0.000 0.977 19 G CA 0.657 44.995 45.100 -1.271 0.000 0.659 19 G HN 0.527 nan 8.290 nan 0.000 0.533 20 Q N -0.220 119.337 119.800 -0.405 0.000 2.360 20 Q HA 0.432 4.774 4.340 0.002 0.000 0.202 20 Q C 1.684 177.643 176.000 -0.068 0.000 0.915 20 Q CA 0.487 56.152 55.803 -0.230 0.000 0.943 20 Q CB 0.504 29.138 28.738 -0.173 0.000 1.064 20 Q HN 1.604 nan 8.270 nan 0.000 0.511 21 G N 1.392 110.192 108.800 0.000 0.000 2.693 21 G HA2 -0.227 3.734 3.960 0.002 0.000 0.226 21 G HA3 -0.227 3.734 3.960 0.002 0.000 0.226 21 G C -0.741 174.240 174.900 0.135 0.000 1.354 21 G CA -0.627 44.545 45.100 0.121 0.000 0.873 21 G HN 0.156 nan 8.290 nan 0.000 0.562 22 I N 1.208 121.901 120.570 0.204 0.000 2.478 22 I HA 0.358 4.529 4.170 0.002 0.000 0.287 22 I C -2.289 173.903 176.117 0.125 0.000 1.042 22 I CA -2.005 59.384 61.300 0.148 0.000 1.067 22 I CB 1.753 39.859 38.000 0.177 0.000 1.233 22 I HN 0.215 nan 8.210 nan 0.000 0.431 23 P HA 0.152 nan 4.420 nan 0.000 0.265 23 P C 1.029 178.276 177.300 -0.088 0.000 1.193 23 P CA 0.866 63.978 63.100 0.019 0.000 0.765 23 P CB 0.667 32.355 31.700 -0.020 0.000 0.823 24 G N 2.344 110.983 108.800 -0.267 0.000 2.377 24 G HA2 -0.375 3.586 3.960 0.002 0.000 0.250 24 G HA3 -0.375 3.586 3.960 0.002 0.000 0.250 24 G C 1.004 175.734 174.900 -0.283 0.000 1.039 24 G CA 0.719 45.581 45.100 -0.396 0.000 0.625 24 G HN 0.732 nan 8.290 nan 0.000 0.526 25 A N -0.930 121.800 122.820 -0.149 0.000 1.983 25 A HA 0.749 5.070 4.320 0.002 0.000 0.207 25 A C 0.385 177.747 177.584 -0.370 0.000 1.412 25 A CA 1.168 52.937 52.037 -0.447 0.000 0.750 25 A CB 0.411 18.863 19.000 -0.914 0.000 1.047 25 A HN 0.667 nan 8.150 nan 0.000 0.504 26 F N 1.081 121.155 119.950 0.207 0.000 2.499 26 F HA 0.468 4.996 4.527 0.002 0.000 0.333 26 F C -2.610 173.144 175.800 -0.077 0.000 1.138 26 F CA -3.503 54.485 58.000 -0.020 0.000 0.945 26 F CB 1.548 40.444 39.000 -0.174 0.000 1.181 26 F HN -0.005 nan 8.300 nan 0.000 0.435 27 P HA 0.168 nan 4.420 nan 0.000 0.272 27 P C -2.691 174.602 177.300 -0.011 0.000 1.230 27 P CA -1.445 61.317 63.100 -0.564 0.000 0.788 27 P CB 0.393 31.633 31.700 -0.765 0.000 0.949 28 P HA 0.156 nan 4.420 nan 0.000 0.271 28 P C 0.496 177.800 177.300 0.007 0.000 1.218 28 P CA 0.036 63.123 63.100 -0.023 0.000 0.780 28 P CB 1.033 32.700 31.700 -0.054 0.000 0.901 29 L N 1.365 122.535 121.223 -0.089 0.000 2.349 29 L HA 0.192 4.533 4.340 0.002 0.000 0.200 29 L C 1.417 178.268 176.870 -0.032 0.000 1.064 29 L CA 0.239 55.041 54.840 -0.063 0.000 0.821 29 L CB -0.818 41.170 42.059 -0.118 0.000 1.027 29 L HN 0.322 nan 8.230 nan 0.000 0.476 30 A N 0.653 123.303 122.820 -0.283 0.000 2.566 30 A HA 0.322 4.643 4.320 0.002 0.000 0.245 30 A C 1.411 178.987 177.584 -0.013 0.000 1.056 30 A CA 0.853 52.807 52.037 -0.138 0.000 0.757 30 A CB -0.577 18.091 19.000 -0.552 0.000 0.979 30 A HN 0.691 nan 8.150 nan 0.000 0.508 31 G N 1.274 110.113 108.800 0.064 0.000 2.245 31 G HA2 -0.355 3.606 3.960 0.002 0.000 0.264 31 G HA3 -0.355 3.606 3.960 0.002 0.000 0.264 31 G C 0.815 175.776 174.900 0.101 0.000 0.985 31 G CA 1.544 46.679 45.100 0.059 0.000 0.625 31 G HN 1.606 nan 8.290 nan 0.000 0.536 32 H N -0.302 118.761 119.070 -0.012 0.000 2.681 32 H HA 0.470 5.027 4.556 0.001 0.000 0.268 32 H C 2.382 177.713 175.328 0.006 0.000 0.967 32 H CA 1.342 57.386 56.048 -0.007 0.000 1.233 32 H CB 0.083 29.831 29.762 -0.023 0.000 1.445 32 H HN 0.198 nan 8.280 nan 0.000 0.494 33 V N 1.063 120.904 119.914 -0.122 0.000 2.332 33 V HA -0.281 3.840 4.120 0.002 0.000 0.248 33 V C 2.675 178.700 176.094 -0.114 0.000 1.055 33 V CA 1.844 64.052 62.300 -0.153 0.000 1.038 33 V CB -1.273 30.508 31.823 -0.070 0.000 0.651 33 V HN 0.647 nan 8.190 nan 0.000 0.450 34 A N -0.447 122.328 122.820 -0.074 0.000 1.978 34 A HA -0.271 4.050 4.320 0.002 0.000 0.220 34 A C 2.154 179.715 177.584 -0.038 0.000 1.170 34 A CA 1.995 53.998 52.037 -0.058 0.000 0.636 34 A CB -0.457 18.519 19.000 -0.041 0.000 0.810 34 A HN 0.658 nan 8.150 nan 0.000 0.448 35 E N -0.427 119.749 120.200 -0.040 0.000 2.106 35 E HA -0.129 4.222 4.350 0.002 0.000 0.192 35 E C 1.827 178.403 176.600 -0.040 0.000 0.984 35 E CA 1.213 57.607 56.400 -0.010 0.000 0.806 35 E CB -0.250 29.495 29.700 0.075 0.000 0.750 35 E HN 0.722 nan 8.360 nan 0.000 0.458 36 I N 0.817 121.318 120.570 -0.115 0.000 2.286 36 I HA -0.239 3.933 4.170 0.002 0.000 0.245 36 I C 2.213 178.341 176.117 0.018 0.000 1.104 36 I CA 0.842 62.108 61.300 -0.056 0.000 1.397 36 I CB -0.105 37.860 38.000 -0.058 0.000 1.072 36 I HN 0.096 nan 8.210 nan 0.000 0.417 37 L N 0.588 121.825 121.223 0.024 0.000 2.191 37 L HA -0.169 4.172 4.340 0.002 0.000 0.212 37 L C 2.616 179.513 176.870 0.045 0.000 1.103 37 L CA 0.990 55.870 54.840 0.067 0.000 0.769 37 L CB -0.593 41.506 42.059 0.067 0.000 0.908 37 L HN 0.243 nan 8.230 nan 0.000 0.438 38 A N -1.073 121.759 122.820 0.021 0.000 2.168 38 A HA -0.027 4.294 4.320 0.002 0.000 0.215 38 A C 0.922 178.517 177.584 0.018 0.000 1.152 38 A CA 0.651 52.699 52.037 0.019 0.000 0.716 38 A CB -0.138 18.869 19.000 0.012 0.000 0.794 38 A HN 0.051 nan 8.150 nan 0.000 0.465 39 K N 1.292 121.702 120.400 0.018 0.000 2.174 39 K HA 0.179 4.500 4.320 0.002 0.000 0.275 39 K C 0.024 176.639 176.600 0.024 0.000 1.015 39 K CA -0.360 55.935 56.287 0.013 0.000 0.933 39 K CB 0.812 33.311 32.500 -0.003 0.000 1.025 39 K HN 0.522 nan 8.250 nan 0.000 0.463 40 E N 0.500 120.711 120.200 0.018 0.000 2.366 40 E HA 0.091 4.443 4.350 0.002 0.000 0.266 40 E C 0.497 177.117 176.600 0.033 0.000 1.015 40 E CA 0.700 57.113 56.400 0.023 0.000 0.906 40 E CB 0.083 29.793 29.700 0.015 0.000 0.979 40 E HN 0.762 nan 8.360 nan 0.000 0.443 41 G N 3.102 111.931 108.800 0.048 0.000 2.195 41 G HA2 -0.313 3.648 3.960 0.002 0.000 0.246 41 G HA3 -0.313 3.648 3.960 0.002 0.000 0.246 41 G C 0.888 175.862 174.900 0.122 0.000 0.984 41 G CA 0.377 45.523 45.100 0.076 0.000 0.633 41 G HN 0.788 nan 8.290 nan 0.000 0.525 42 G N 0.167 109.034 108.800 0.111 0.000 2.440 42 G HA2 -0.148 3.813 3.960 0.002 0.000 0.218 42 G HA3 -0.148 3.813 3.960 0.002 0.000 0.218 42 G C 1.637 176.677 174.900 0.234 0.000 1.154 42 G CA 1.544 46.743 45.100 0.165 0.000 0.767 42 G HN 0.600 nan 8.290 nan 0.000 0.552 43 R N 0.228 120.844 120.500 0.194 0.000 2.096 43 R HA -0.099 4.242 4.340 0.002 0.000 0.240 43 R C 2.615 179.092 176.300 0.296 0.000 1.139 43 R CA 1.701 57.961 56.100 0.266 0.000 0.952 43 R CB -0.228 30.113 30.300 0.068 0.000 0.854 43 R HN 0.324 nan 8.270 nan 0.000 0.436 44 E N -0.449 119.871 120.200 0.200 0.000 2.106 44 E HA -0.205 4.146 4.350 0.002 0.000 0.192 44 E C 1.573 178.278 176.600 0.176 0.000 0.984 44 E CA 1.087 57.591 56.400 0.174 0.000 0.806 44 E CB -0.359 29.424 29.700 0.139 0.000 0.750 44 E HN 0.378 nan 8.360 nan 0.000 0.458 45 Y N 1.002 121.363 120.300 0.102 0.000 2.128 45 Y HA -0.197 4.355 4.550 0.003 0.000 0.284 45 Y C 1.723 177.667 175.900 0.073 0.000 1.154 45 Y CA 1.497 59.648 58.100 0.085 0.000 1.149 45 Y CB -0.266 38.235 38.460 0.068 0.000 0.976 45 Y HN -0.016 nan 8.280 nan 0.000 0.505 46 L N -0.365 120.822 121.223 -0.061 0.000 2.083 46 L HA -0.235 4.106 4.340 0.002 0.000 0.209 46 L C 2.440 179.179 176.870 -0.219 0.000 1.083 46 L CA 1.492 56.217 54.840 -0.192 0.000 0.752 46 L CB -0.553 41.486 42.059 -0.035 0.000 0.899 46 L HN 0.282 nan 8.230 nan 0.000 0.433 47 I N -0.439 120.076 120.570 -0.092 0.000 2.252 47 I HA -0.297 3.874 4.170 0.002 0.000 0.245 47 I C 2.398 178.426 176.117 -0.149 0.000 1.102 47 I CA 1.221 62.457 61.300 -0.107 0.000 1.385 47 I CB -0.217 37.790 38.000 0.011 0.000 1.064 47 I HN 0.197 nan 8.210 nan 0.000 0.414 48 L N -0.130 121.032 121.223 -0.102 0.000 2.042 48 L HA -0.215 4.126 4.340 0.002 0.000 0.210 48 L C 2.617 179.419 176.870 -0.113 0.000 1.076 48 L CA 1.064 55.884 54.840 -0.033 0.000 0.749 48 L CB -0.708 41.414 42.059 0.105 0.000 0.893 48 L HN 0.095 nan 8.230 nan 0.000 0.432 49 V N -0.195 119.552 119.914 -0.277 0.000 2.287 49 V HA -0.298 3.823 4.120 0.002 0.000 0.248 49 V C 2.468 178.506 176.094 -0.093 0.000 1.053 49 V CA 1.450 63.629 62.300 -0.203 0.000 1.027 49 V CB -0.414 31.212 31.823 -0.327 0.000 0.646 49 V HN 0.323 nan 8.190 nan 0.000 0.447 50 L N -0.888 120.247 121.223 -0.146 0.000 2.083 50 L HA -0.125 4.216 4.340 0.002 0.000 0.209 50 L C 2.309 179.131 176.870 -0.079 0.000 1.083 50 L CA 1.955 56.745 54.840 -0.084 0.000 0.752 50 L CB -0.950 41.020 42.059 -0.147 0.000 0.899 50 L HN 0.344 nan 8.230 nan 0.000 0.433 51 L N -2.182 118.868 121.223 -0.288 0.000 2.109 51 L HA -0.205 4.137 4.340 0.002 0.000 0.207 51 L C 1.727 178.278 176.870 -0.531 0.000 1.086 51 L CA 1.069 55.575 54.840 -0.556 0.000 0.760 51 L CB -0.205 41.156 42.059 -1.163 0.000 0.910 51 L HN 0.223 nan 8.230 nan 0.000 0.437 52 Y N -1.174 119.147 120.300 0.036 0.000 2.471 52 Y HA 0.460 5.011 4.550 0.002 0.000 0.249 52 Y C 1.203 177.130 175.900 0.045 0.000 1.116 52 Y CA -0.115 58.004 58.100 0.032 0.000 1.240 52 Y CB 0.090 38.566 38.460 0.026 0.000 1.251 52 Y HN 0.097 nan 8.280 nan 0.000 0.527 53 G N 1.140 110.039 108.800 0.165 0.000 2.760 53 G HA2 -0.003 3.958 3.960 0.002 0.000 0.246 53 G HA3 -0.003 3.958 3.960 0.002 0.000 0.246 53 G C -1.671 173.316 174.900 0.145 0.000 1.359 53 G CA -0.371 44.823 45.100 0.157 0.000 0.861 53 G HN 0.241 nan 8.290 nan 0.000 0.541 54 L N -0.119 121.191 121.223 0.145 0.000 2.582 54 L HA 0.847 5.188 4.340 0.002 0.000 0.257 54 L C -0.457 176.498 176.870 0.141 0.000 0.974 54 L CA 0.070 55.001 54.840 0.152 0.000 0.851 54 L CB 1.967 44.127 42.059 0.169 0.000 1.424 54 L HN 1.483 nan 8.230 nan 0.000 0.412 55 Q N 2.837 122.718 119.800 0.134 0.000 2.590 55 Q HA 0.852 5.193 4.340 0.002 0.000 0.295 55 Q C -0.521 175.547 176.000 0.113 0.000 0.973 55 Q CA -0.575 55.298 55.803 0.117 0.000 0.768 55 Q CB 2.260 31.054 28.738 0.093 0.000 1.479 55 Q HN 1.477 nan 8.270 nan 0.000 0.419 56 G N 0.563 109.423 108.800 0.100 0.000 2.555 56 G HA2 -0.116 3.845 3.960 0.002 0.000 0.686 56 G HA3 -0.116 3.845 3.960 0.002 0.000 0.686 56 G C -1.344 173.614 174.900 0.096 0.000 1.275 56 G CA -0.766 44.386 45.100 0.087 0.000 0.871 56 G HN 0.664 nan 8.290 nan 0.000 0.603 57 Q N -0.404 119.443 119.800 0.078 0.000 2.313 57 Q HA 0.548 4.889 4.340 0.002 0.000 0.266 57 Q C 0.817 176.872 176.000 0.093 0.000 0.989 57 Q CA 0.468 56.319 55.803 0.080 0.000 0.890 57 Q CB 0.964 29.733 28.738 0.052 0.000 1.200 57 Q HN 0.823 nan 8.270 nan 0.000 0.396 58 I N -2.051 118.594 120.570 0.126 0.000 2.969 58 I HA 0.604 4.775 4.170 0.002 0.000 0.307 58 I C -1.077 175.138 176.117 0.162 0.000 1.149 58 I CA -1.170 60.208 61.300 0.130 0.000 1.008 58 I CB 2.495 40.581 38.000 0.144 0.000 1.232 58 I HN 0.449 nan 8.210 nan 0.000 0.435 59 E N 2.811 123.084 120.200 0.123 0.000 2.171 59 E HA 0.684 5.035 4.350 0.002 0.000 0.271 59 E C -1.758 174.896 176.600 0.089 0.000 0.916 59 E CA -0.812 55.659 56.400 0.118 0.000 0.774 59 E CB 2.318 32.055 29.700 0.062 0.000 1.128 59 E HN 0.568 nan 8.360 nan 0.000 0.403 60 V N 5.900 125.878 119.914 0.107 0.000 2.524 60 V HA 0.236 4.357 4.120 0.002 0.000 0.297 60 V C -0.438 175.639 176.094 -0.028 0.000 1.035 60 V CA -0.926 61.310 62.300 -0.106 0.000 0.867 60 V CB 1.660 33.245 31.823 -0.397 0.000 1.004 60 V HN 0.772 nan 8.190 nan 0.000 0.426 61 K N 3.481 123.850 120.400 -0.052 0.000 3.117 61 K HA -0.229 4.092 4.320 0.002 0.000 0.269 61 K C 1.158 177.766 176.600 0.012 0.000 1.098 61 K CA 1.008 57.289 56.287 -0.009 0.000 0.785 61 K CB -1.742 30.750 32.500 -0.013 0.000 1.242 61 K HN 1.837 nan 8.250 nan 0.000 0.491 62 G N -1.022 107.788 108.800 0.017 0.000 2.220 62 G HA2 -0.346 3.615 3.960 0.002 0.000 0.269 62 G HA3 -0.346 3.615 3.960 0.002 0.000 0.269 62 G C 0.208 175.109 174.900 0.002 0.000 0.977 62 G CA 0.823 45.929 45.100 0.011 0.000 0.634 62 G HN 0.225 nan 8.290 nan 0.000 0.539 63 M N 0.273 119.882 119.600 0.016 0.000 2.314 63 M HA 0.453 4.934 4.480 0.002 0.000 0.342 63 M C 0.476 176.726 176.300 -0.083 0.000 1.171 63 M CA -0.932 54.331 55.300 -0.062 0.000 1.098 63 M CB 1.432 33.973 32.600 -0.098 0.000 1.559 63 M HN 0.351 nan 8.290 nan 0.000 0.459 64 K N 1.962 122.231 120.400 -0.218 0.000 2.172 64 K HA 0.453 4.774 4.320 0.002 0.000 0.276 64 K C -1.928 174.416 176.600 -0.426 0.000 1.013 64 K CA -0.185 56.004 56.287 -0.165 0.000 0.913 64 K CB 0.815 33.249 32.500 -0.109 0.000 1.055 64 K HN 0.465 nan 8.250 nan 0.000 0.461 65 Y N 2.000 122.293 120.300 -0.012 0.000 2.462 65 Y HA 0.332 4.882 4.550 0.000 0.000 0.346 65 Y C -0.232 175.674 175.900 0.009 0.000 0.976 65 Y CA -1.027 57.069 58.100 -0.007 0.000 1.044 65 Y CB 2.211 40.681 38.460 0.017 0.000 1.230 65 Y HN 0.736 nan 8.280 nan 0.000 0.455 66 N N 1.099 119.878 118.700 0.131 0.000 2.673 66 N HA 0.333 5.074 4.740 0.002 0.000 0.265 66 N C -0.690 174.873 175.510 0.088 0.000 1.709 66 N CA -0.040 53.064 53.050 0.091 0.000 0.792 66 N CB 0.405 38.915 38.487 0.038 0.000 1.286 66 N HN 0.912 nan 8.380 nan 0.000 0.506 67 G N -0.816 108.063 108.800 0.132 0.000 3.075 67 G HA2 0.673 4.634 3.960 0.002 0.000 0.253 67 G HA3 0.673 4.634 3.960 0.002 0.000 0.253 67 G C -1.340 173.639 174.900 0.133 0.000 1.353 67 G CA -0.518 44.657 45.100 0.126 0.000 1.051 67 G HN 0.205 nan 8.290 nan 0.000 0.553 68 V N -0.074 119.926 119.914 0.145 0.000 2.709 68 V HA 0.789 4.911 4.120 0.002 0.000 0.308 68 V C -0.838 175.355 176.094 0.164 0.000 1.062 68 V CA -0.906 61.477 62.300 0.137 0.000 0.901 68 V CB 1.695 33.581 31.823 0.105 0.000 1.003 68 V HN 0.844 nan 8.190 nan 0.000 0.425 69 M N 5.020 124.719 119.600 0.165 0.000 2.393 69 M HA 0.599 5.080 4.480 0.002 0.000 0.316 69 M C -0.306 176.098 176.300 0.173 0.000 1.087 69 M CA -0.176 55.241 55.300 0.195 0.000 0.937 69 M CB 2.122 34.859 32.600 0.228 0.000 1.668 69 M HN 0.688 nan 8.290 nan 0.000 0.438 70 S N 1.958 117.754 115.700 0.161 0.000 2.593 70 S HA 0.158 4.630 4.470 0.002 0.000 0.269 70 S C -0.126 174.506 174.600 0.054 0.000 1.334 70 S CA -0.478 57.736 58.200 0.023 0.000 1.015 70 S CB 1.170 64.265 63.200 -0.175 0.000 0.912 70 S HN 0.767 nan 8.310 nan 0.000 0.541 71 S N 0.369 116.052 115.700 -0.027 0.000 2.560 71 S HA 0.161 4.632 4.470 0.002 0.000 0.284 71 S C -0.413 174.065 174.600 -0.202 0.000 1.327 71 S CA -0.155 58.043 58.200 -0.004 0.000 1.055 71 S CB -0.296 62.910 63.200 0.011 0.000 0.868 71 S HN 0.504 nan 8.310 nan 0.000 0.506 72 F N 3.006 122.925 119.950 -0.051 0.000 2.908 72 F HA 0.439 4.967 4.527 0.002 0.000 0.328 72 F C 1.514 177.269 175.800 -0.075 0.000 1.211 72 F CA -0.256 57.712 58.000 -0.054 0.000 1.291 72 F CB -0.256 38.712 39.000 -0.052 0.000 0.962 72 F HN 0.763 nan 8.300 nan 0.000 0.505 73 A N 0.135 122.952 122.820 -0.005 0.000 2.172 73 A HA -0.151 4.170 4.320 0.002 0.000 0.216 73 A C 2.331 179.908 177.584 -0.012 0.000 1.154 73 A CA 1.130 53.145 52.037 -0.036 0.000 0.701 73 A CB -0.364 18.609 19.000 -0.044 0.000 0.789 73 A HN 0.495 nan 8.150 nan 0.000 0.465 74 Q N 0.129 119.923 119.800 -0.011 0.000 2.364 74 Q HA 0.002 4.343 4.340 0.002 0.000 0.207 74 Q C 0.387 176.397 176.000 0.016 0.000 0.970 74 Q CA 0.461 56.261 55.803 -0.005 0.000 0.888 74 Q CB -0.703 28.021 28.738 -0.024 0.000 0.951 74 Q HN 0.579 nan 8.270 nan 0.000 0.469 75 L N 2.413 123.660 121.223 0.040 0.000 2.416 75 L HA 0.148 4.490 4.340 0.002 0.000 0.272 75 L C 0.572 177.446 176.870 0.007 0.000 1.161 75 L CA -0.163 54.697 54.840 0.033 0.000 0.845 75 L CB 0.528 42.617 42.059 0.049 0.000 1.119 75 L HN 0.003 nan 8.230 nan 0.000 0.464 76 K N 1.548 121.950 120.400 0.002 0.000 2.180 76 K HA 0.006 4.327 4.320 0.002 0.000 0.251 76 K C 0.550 177.145 176.600 -0.008 0.000 1.014 76 K CA -0.709 55.577 56.287 -0.003 0.000 0.913 76 K CB 0.598 33.098 32.500 -0.001 0.000 1.008 76 K HN 0.474 nan 8.250 nan 0.000 0.490 77 D N 1.607 122.003 120.400 -0.007 0.000 2.133 77 D HA -0.184 4.457 4.640 0.002 0.000 0.195 77 D C 1.485 177.783 176.300 -0.003 0.000 0.997 77 D CA 1.435 55.431 54.000 -0.006 0.000 0.840 77 D CB 0.141 40.943 40.800 0.002 0.000 0.947 77 D HN 0.463 nan 8.370 nan 0.000 0.452 78 E N 0.632 120.833 120.200 0.000 0.000 2.153 78 E HA -0.147 4.204 4.350 0.002 0.000 0.194 78 E C 1.985 178.583 176.600 -0.003 0.000 0.988 78 E CA 0.680 57.082 56.400 0.003 0.000 0.811 78 E CB -0.068 29.633 29.700 0.002 0.000 0.746 78 E HN 0.541 nan 8.360 nan 0.000 0.466 79 E N 0.193 120.388 120.200 -0.009 0.000 2.112 79 E HA -0.036 4.315 4.350 0.002 0.000 0.190 79 E C 2.235 178.816 176.600 -0.031 0.000 0.979 79 E CA 0.352 56.743 56.400 -0.015 0.000 0.814 79 E CB 0.008 29.703 29.700 -0.008 0.000 0.762 79 E HN 0.223 nan 8.360 nan 0.000 0.460 80 I N 1.397 121.943 120.570 -0.039 0.000 2.252 80 I HA -0.241 3.931 4.170 0.002 0.000 0.245 80 I C 2.573 178.626 176.117 -0.108 0.000 1.102 80 I CA 0.763 62.016 61.300 -0.078 0.000 1.385 80 I CB -0.285 37.665 38.000 -0.082 0.000 1.064 80 I HN 0.075 nan 8.210 nan 0.000 0.414 81 A N 0.938 123.729 122.820 -0.048 0.000 1.892 81 A HA -0.255 4.066 4.320 0.002 0.000 0.218 81 A C 2.544 180.123 177.584 -0.007 0.000 1.188 81 A CA 2.199 54.238 52.037 0.003 0.000 0.631 81 A CB -0.926 18.114 19.000 0.067 0.000 0.822 81 A HN 0.444 nan 8.150 nan 0.000 0.447 82 A N -1.034 121.781 122.820 -0.009 0.000 1.902 82 A HA 0.005 4.326 4.320 0.002 0.000 0.217 82 A C 2.343 179.914 177.584 -0.021 0.000 1.181 82 A CA 1.779 53.816 52.037 -0.000 0.000 0.623 82 A CB -1.022 17.974 19.000 -0.008 0.000 0.818 82 A HN 0.809 nan 8.150 nan 0.000 0.443 83 V N -0.072 119.809 119.914 -0.056 0.000 2.548 83 V HA -0.138 3.983 4.120 0.002 0.000 0.249 83 V C 2.309 178.333 176.094 -0.116 0.000 1.055 83 V CA 1.802 64.073 62.300 -0.048 0.000 1.065 83 V CB -0.373 31.424 31.823 -0.043 0.000 0.681 83 V HN 0.574 nan 8.190 nan 0.000 0.462 84 L N 0.077 121.146 121.223 -0.257 0.000 2.093 84 L HA -0.158 4.183 4.340 0.002 0.000 0.208 84 L C 2.240 178.960 176.870 -0.250 0.000 1.085 84 L CA 2.163 56.710 54.840 -0.487 0.000 0.755 84 L CB -0.751 40.610 42.059 -1.164 0.000 0.904 84 L HN 0.430 nan 8.230 nan 0.000 0.435 85 N N -1.154 117.543 118.700 -0.005 0.000 2.166 85 N HA -0.239 4.503 4.740 0.002 0.000 0.186 85 N C 1.835 177.344 175.510 -0.003 0.000 1.019 85 N CA 0.927 54.089 53.050 0.187 0.000 0.856 85 N CB -0.130 38.480 38.487 0.204 0.000 0.993 85 N HN 0.334 nan 8.380 nan 0.000 0.426 86 H N 1.675 120.641 119.070 -0.174 0.000 2.293 86 H HA -0.054 4.504 4.556 0.003 0.000 0.300 86 H C 1.984 176.985 175.328 -0.544 0.000 1.082 86 H CA 1.737 57.588 56.048 -0.330 0.000 1.308 86 H CB -0.227 29.352 29.762 -0.304 0.000 1.375 86 H HN 0.340 nan 8.280 nan 0.000 0.495 87 I N -1.816 118.434 120.570 -0.533 0.000 2.676 87 I HA 0.058 4.229 4.170 0.002 0.000 0.259 87 I C 2.237 178.136 176.117 -0.364 0.000 1.194 87 I CA 1.301 62.263 61.300 -0.563 0.000 1.473 87 I CB -0.397 37.467 38.000 -0.227 0.000 1.096 87 I HN 0.295 nan 8.210 nan 0.000 0.443 88 A N 1.510 124.163 122.820 -0.278 0.000 2.067 88 A HA -0.038 4.284 4.320 0.002 0.000 0.217 88 A C 2.294 179.652 177.584 -0.376 0.000 1.156 88 A CA 1.719 53.594 52.037 -0.270 0.000 0.683 88 A CB -0.737 18.155 19.000 -0.180 0.000 0.808 88 A HN 0.644 nan 8.150 nan 0.000 0.455 89 T N -5.030 109.284 114.554 -0.400 0.000 2.964 89 T HA 0.430 4.781 4.350 0.002 0.000 0.249 89 T C 1.866 176.271 174.700 -0.492 0.000 1.000 89 T CA 0.909 62.796 62.100 -0.355 0.000 0.992 89 T CB -0.187 68.552 68.868 -0.214 0.000 1.087 89 T HN 0.384 nan 8.240 nan 0.000 0.489 90 A N 1.076 123.351 122.820 -0.908 0.000 2.019 90 A HA 0.077 4.398 4.320 0.002 0.000 0.219 90 A C 1.538 178.525 177.584 -0.996 0.000 1.164 90 A CA 0.669 51.993 52.037 -1.189 0.000 0.644 90 A CB -0.810 16.881 19.000 -2.181 0.000 0.805 90 A HN 0.758 nan 8.150 nan 0.000 0.449 91 W N -1.391 119.774 121.300 -0.226 0.000 2.693 91 W HA 0.444 5.105 4.660 0.001 0.000 0.415 91 W C 1.129 177.575 176.519 -0.122 0.000 0.932 91 W CA -0.038 57.219 57.345 -0.146 0.000 2.200 91 W CB -0.684 28.695 29.460 -0.135 0.000 1.188 91 W HN 0.588 nan 8.180 nan 0.000 0.665 92 G N 1.060 109.833 108.800 -0.046 0.000 2.159 92 G HA2 -0.370 3.591 3.960 0.002 0.000 0.256 92 G HA3 -0.370 3.591 3.960 0.002 0.000 0.256 92 G C 0.618 175.475 174.900 -0.073 0.000 0.977 92 G CA 0.742 45.811 45.100 -0.052 0.000 0.652 92 G HN 0.249 nan 8.290 nan 0.000 0.531 93 D N 0.474 120.818 120.400 -0.094 0.000 2.117 93 D HA 0.232 4.873 4.640 0.002 0.000 0.198 93 D C 2.653 178.832 176.300 -0.202 0.000 0.982 93 D CA 1.740 55.674 54.000 -0.110 0.000 0.828 93 D CB -0.180 40.564 40.800 -0.094 0.000 0.967 93 D HN 0.660 nan 8.370 nan 0.000 0.464 94 A N 0.442 123.055 122.820 -0.346 0.000 2.121 94 A HA -0.138 4.183 4.320 0.002 0.000 0.218 94 A C 1.718 179.178 177.584 -0.208 0.000 1.154 94 A CA 0.901 52.646 52.037 -0.487 0.000 0.679 94 A CB -0.248 18.198 19.000 -0.924 0.000 0.795 94 A HN 0.091 nan 8.150 nan 0.000 0.458 95 K N -0.515 119.806 120.400 -0.133 0.000 2.504 95 K HA -0.059 4.262 4.320 0.002 0.000 0.195 95 K C 1.354 177.929 176.600 -0.041 0.000 1.036 95 K CA 0.925 57.175 56.287 -0.063 0.000 0.984 95 K CB 0.061 32.533 32.500 -0.047 0.000 0.788 95 K HN 0.387 nan 8.250 nan 0.000 0.488 96 K N 0.648 121.018 120.400 -0.052 0.000 2.057 96 K HA -0.013 4.308 4.320 0.002 0.000 0.209 96 K C 0.630 177.221 176.600 -0.015 0.000 1.028 96 K CA 0.336 56.607 56.287 -0.027 0.000 0.950 96 K CB -0.475 32.010 32.500 -0.025 0.000 0.784 96 K HN 0.016 nan 8.250 nan 0.000 0.448 97 V N 1.734 121.637 119.914 -0.019 0.000 2.790 97 V HA -0.094 4.027 4.120 0.002 0.000 0.304 97 V C -0.069 176.043 176.094 0.030 0.000 1.142 97 V CA -0.171 62.135 62.300 0.010 0.000 1.282 97 V CB -0.004 31.833 31.823 0.024 0.000 0.877 97 V HN 0.197 nan 8.190 nan 0.000 0.504 98 K N 4.379 124.798 120.400 0.031 0.000 2.383 98 K HA 0.485 4.806 4.320 0.002 0.000 0.286 98 K C 0.811 177.438 176.600 0.044 0.000 1.051 98 K CA 0.755 57.060 56.287 0.029 0.000 0.974 98 K CB 0.163 32.674 32.500 0.017 0.000 0.968 98 K HN 1.757 nan 8.250 nan 0.000 0.475 99 G N 3.941 112.770 108.800 0.050 0.000 2.666 99 G HA2 -0.281 3.680 3.960 0.002 0.000 0.185 99 G HA3 -0.281 3.680 3.960 0.002 0.000 0.185 99 G C -0.783 174.174 174.900 0.096 0.000 0.483 99 G CA -0.340 44.792 45.100 0.054 0.000 0.902 99 G HN 0.512 nan 8.290 nan 0.000 0.380 100 F N 4.056 123.974 119.950 -0.054 0.000 2.443 100 F HA 0.736 5.265 4.527 0.003 0.000 0.335 100 F C 0.050 175.794 175.800 -0.092 0.000 1.104 100 F CA -1.423 56.530 58.000 -0.078 0.000 1.013 100 F CB 1.398 40.358 39.000 -0.067 0.000 1.136 100 F HN 0.283 nan 8.300 nan 0.000 0.470 101 K N 6.873 126.765 120.400 -0.848 0.000 2.235 101 K HA 0.405 4.726 4.320 0.002 0.000 0.266 101 K C -2.657 173.171 176.600 -1.287 0.000 0.980 101 K CA -2.287 53.534 56.287 -0.776 0.000 0.849 101 K CB 1.175 33.396 32.500 -0.465 0.000 1.098 101 K HN 0.387 nan 8.250 nan 0.000 0.445 102 P HA -0.014 nan 4.420 nan 0.000 0.266 102 P C -0.319 176.743 177.300 -0.397 0.000 1.193 102 P CA 0.117 62.933 63.100 -0.472 0.000 0.770 102 P CB 0.213 31.842 31.700 -0.118 0.000 0.836 103 F N 0.838 120.695 119.950 -0.156 0.000 2.553 103 F HA 0.189 4.717 4.527 0.001 0.000 0.356 103 F C 1.536 177.295 175.800 -0.068 0.000 1.142 103 F CA 0.925 58.877 58.000 -0.081 0.000 1.322 103 F CB -0.026 38.972 39.000 -0.004 0.000 1.126 103 F HN 0.227 nan 8.300 nan 0.000 0.599 104 T N -0.769 113.847 114.554 0.103 0.000 2.906 104 T HA 0.638 4.989 4.350 0.002 0.000 0.295 104 T C 0.619 175.352 174.700 0.056 0.000 1.061 104 T CA -0.473 61.654 62.100 0.045 0.000 1.000 104 T CB 1.705 70.566 68.868 -0.011 0.000 1.103 104 T HN 0.642 nan 8.240 nan 0.000 0.486 105 A N 0.956 123.795 122.820 0.033 0.000 1.917 105 A HA -0.121 4.200 4.320 0.002 0.000 0.219 105 A C 2.133 179.731 177.584 0.024 0.000 1.182 105 A CA 1.561 53.613 52.037 0.025 0.000 0.633 105 A CB -0.863 18.145 19.000 0.013 0.000 0.819 105 A HN 0.894 nan 8.150 nan 0.000 0.448 106 E N -0.265 119.945 120.200 0.017 0.000 2.204 106 E HA -0.163 4.188 4.350 0.002 0.000 0.194 106 E C 1.861 178.475 176.600 0.023 0.000 0.989 106 E CA 1.071 57.480 56.400 0.014 0.000 0.824 106 E CB -0.262 29.440 29.700 0.004 0.000 0.756 106 E HN 0.781 nan 8.360 nan 0.000 0.477 107 E N 0.292 120.512 120.200 0.033 0.000 2.110 107 E HA -0.121 4.230 4.350 0.002 0.000 0.193 107 E C 2.157 178.794 176.600 0.061 0.000 0.988 107 E CA 0.970 57.400 56.400 0.050 0.000 0.804 107 E CB 0.178 29.926 29.700 0.079 0.000 0.745 107 E HN 0.045 nan 8.360 nan 0.000 0.458 108 V N 1.336 121.282 119.914 0.054 0.000 2.407 108 V HA -0.214 3.907 4.120 0.002 0.000 0.245 108 V C 2.331 178.438 176.094 0.021 0.000 1.041 108 V CA 1.643 63.960 62.300 0.029 0.000 1.040 108 V CB -0.400 31.428 31.823 0.008 0.000 0.671 108 V HN 0.179 nan 8.190 nan 0.000 0.455 109 K N 1.405 121.819 120.400 0.023 0.000 2.044 109 K HA -0.298 4.023 4.320 0.002 0.000 0.210 109 K C 2.220 178.842 176.600 0.037 0.000 1.049 109 K CA 2.356 58.658 56.287 0.025 0.000 0.927 109 K CB -0.253 32.259 32.500 0.021 0.000 0.713 109 K HN 0.574 nan 8.250 nan 0.000 0.443 110 K N 0.468 120.892 120.400 0.040 0.000 2.211 110 K HA -0.107 4.214 4.320 0.002 0.000 0.203 110 K C 1.870 178.511 176.600 0.068 0.000 1.050 110 K CA 1.275 57.590 56.287 0.047 0.000 0.945 110 K CB -0.056 32.467 32.500 0.038 0.000 0.732 110 K HN 0.212 nan 8.250 nan 0.000 0.451 111 L N 0.503 121.773 121.223 0.078 0.000 2.270 111 L HA 0.097 4.438 4.340 0.002 0.000 0.210 111 L C 2.806 179.787 176.870 0.185 0.000 1.104 111 L CA 0.399 55.315 54.840 0.126 0.000 0.804 111 L CB -0.267 41.863 42.059 0.117 0.000 0.937 111 L HN 0.219 nan 8.230 nan 0.000 0.450 112 R N 0.807 121.377 120.500 0.116 0.000 2.152 112 R HA -0.120 4.221 4.340 0.002 0.000 0.232 112 R C 2.061 178.461 176.300 0.166 0.000 1.117 112 R CA 1.125 57.309 56.100 0.139 0.000 0.981 112 R CB -0.068 30.261 30.300 0.048 0.000 0.870 112 R HN 0.315 nan 8.270 nan 0.000 0.451 113 A N 0.488 123.376 122.820 0.113 0.000 2.209 113 A HA -0.066 4.255 4.320 0.002 0.000 0.212 113 A C 0.816 178.446 177.584 0.077 0.000 1.158 113 A CA 0.626 52.712 52.037 0.082 0.000 0.742 113 A CB -0.003 19.031 19.000 0.057 0.000 0.790 113 A HN 0.166 nan 8.150 nan 0.000 0.472 114 K N 0.574 121.036 120.400 0.104 0.000 2.626 114 K HA 0.225 4.547 4.320 0.002 0.000 0.223 114 K C -0.623 175.953 176.600 -0.040 0.000 0.992 114 K CA -0.487 55.825 56.287 0.041 0.000 1.024 114 K CB 0.444 32.963 32.500 0.032 0.000 1.225 114 K HN 0.217 nan 8.250 nan 0.000 0.498 115 K N 5.108 125.447 120.400 -0.102 0.000 2.412 115 K HA 0.154 4.476 4.320 0.002 0.000 0.281 115 K C -0.792 175.457 176.600 -0.584 0.000 1.027 115 K CA -0.088 55.962 56.287 -0.394 0.000 0.989 115 K CB 0.486 32.907 32.500 -0.132 0.000 0.935 115 K HN 0.488 nan 8.250 nan 0.000 0.475 116 L N 3.160 123.672 121.223 -1.186 0.000 2.319 116 L HA 0.390 4.732 4.340 0.002 0.000 0.267 116 L C 0.463 177.085 176.870 -0.413 0.000 1.011 116 L CA -1.205 53.249 54.840 -0.644 0.000 0.818 116 L CB 1.908 43.680 42.059 -0.478 0.000 1.316 116 L HN 0.810 nan 8.230 nan 0.000 0.432 117 T N -2.650 111.807 114.554 -0.161 0.000 2.882 117 T HA 0.268 4.619 4.350 0.002 0.000 0.287 117 T C -2.036 172.682 174.700 0.029 0.000 1.014 117 T CA -1.698 60.378 62.100 -0.040 0.000 1.049 117 T CB 1.419 70.277 68.868 -0.017 0.000 1.001 117 T HN 0.321 nan 8.240 nan 0.000 0.525 118 P HA -0.118 nan 4.420 nan 0.000 0.218 118 P C 1.654 179.010 177.300 0.093 0.000 1.148 118 P CA 0.896 64.058 63.100 0.103 0.000 0.822 118 P CB 0.080 31.838 31.700 0.097 0.000 0.784 119 Q N 0.137 119.976 119.800 0.065 0.000 2.124 119 Q HA -0.188 4.153 4.340 0.002 0.000 0.202 119 Q C 2.203 178.241 176.000 0.063 0.000 0.977 119 Q CA 1.770 57.610 55.803 0.061 0.000 0.850 119 Q CB -0.820 27.943 28.738 0.041 0.000 0.901 119 Q HN 0.298 nan 8.270 nan 0.000 0.429 120 Q N -1.090 118.737 119.800 0.046 0.000 2.167 120 Q HA -0.076 4.265 4.340 0.002 0.000 0.202 120 Q C 2.021 178.078 176.000 0.094 0.000 0.970 120 Q CA 1.354 57.185 55.803 0.046 0.000 0.855 120 Q CB 0.142 28.881 28.738 0.002 0.000 0.911 120 Q HN 0.253 nan 8.270 nan 0.000 0.438 121 V N 1.023 121.013 119.914 0.127 0.000 2.407 121 V HA -0.247 3.874 4.120 0.002 0.000 0.248 121 V C 2.140 178.396 176.094 0.270 0.000 1.055 121 V CA 1.337 63.765 62.300 0.212 0.000 1.049 121 V CB -0.515 31.429 31.823 0.201 0.000 0.662 121 V HN 0.318 nan 8.190 nan 0.000 0.455 122 L N 1.134 122.474 121.223 0.194 0.000 2.042 122 L HA -0.146 4.195 4.340 0.002 0.000 0.210 122 L C 2.459 179.393 176.870 0.108 0.000 1.076 122 L CA 2.390 57.326 54.840 0.161 0.000 0.749 122 L CB -0.904 41.224 42.059 0.115 0.000 0.893 122 L HN 0.229 nan 8.230 nan 0.000 0.432 123 A N -0.984 121.891 122.820 0.093 0.000 1.933 123 A HA -0.176 4.145 4.320 0.002 0.000 0.218 123 A C 2.135 179.754 177.584 0.059 0.000 1.175 123 A CA 1.665 53.739 52.037 0.062 0.000 0.628 123 A CB -0.538 18.493 19.000 0.052 0.000 0.814 123 A HN 0.537 nan 8.150 nan 0.000 0.444 124 E N -0.396 119.870 120.200 0.108 0.000 2.106 124 E HA -0.171 4.180 4.350 0.002 0.000 0.192 124 E C 2.119 178.718 176.600 -0.001 0.000 0.984 124 E CA 0.973 57.444 56.400 0.119 0.000 0.806 124 E CB -0.387 29.461 29.700 0.246 0.000 0.750 124 E HN 0.687 nan 8.360 nan 0.000 0.458 125 R N 1.272 121.720 120.500 -0.087 0.000 2.083 125 R HA -0.130 4.211 4.340 0.002 0.000 0.237 125 R C 2.153 178.318 176.300 -0.225 0.000 1.137 125 R CA 1.555 57.378 56.100 -0.463 0.000 0.951 125 R CB 0.055 30.169 30.300 -0.310 0.000 0.851 125 R HN 0.022 nan 8.270 nan 0.000 0.434 126 K N 0.252 120.601 120.400 -0.085 0.000 2.097 126 K HA -0.129 4.192 4.320 0.002 0.000 0.206 126 K C 1.982 178.557 176.600 -0.041 0.000 1.049 126 K CA 1.437 57.697 56.287 -0.045 0.000 0.933 126 K CB -0.003 32.493 32.500 -0.007 0.000 0.717 126 K HN 0.181 nan 8.250 nan 0.000 0.442 127 K N 0.791 121.172 120.400 -0.033 0.000 2.360 127 K HA -0.060 4.262 4.320 0.002 0.000 0.201 127 K C 1.699 178.282 176.600 -0.030 0.000 1.046 127 K CA 0.684 56.961 56.287 -0.017 0.000 0.945 127 K CB -0.000 32.503 32.500 0.006 0.000 0.750 127 K HN 0.158 nan 8.250 nan 0.000 0.464 128 L N -0.613 120.568 121.223 -0.070 0.000 2.492 128 L HA 0.042 4.383 4.340 0.002 0.000 0.223 128 L C 1.264 178.105 176.870 -0.047 0.000 1.132 128 L CA 0.586 55.385 54.840 -0.069 0.000 0.850 128 L CB -0.128 41.849 42.059 -0.136 0.000 0.966 128 L HN 0.426 nan 8.230 nan 0.000 0.454 129 G N 0.304 109.079 108.800 -0.042 0.000 2.157 129 G HA2 -0.236 3.725 3.960 0.002 0.000 0.239 129 G HA3 -0.236 3.725 3.960 0.002 0.000 0.239 129 G C 0.125 175.011 174.900 -0.023 0.000 0.982 129 G CA -0.392 44.694 45.100 -0.024 0.000 0.650 129 G HN 0.175 nan 8.290 nan 0.000 0.527 130 L N 0.778 121.974 121.223 -0.046 0.000 2.350 130 L HA 0.499 4.840 4.340 0.002 0.000 0.275 130 L C 0.995 177.858 176.870 -0.011 0.000 1.099 130 L CA -0.584 54.239 54.840 -0.029 0.000 0.808 130 L CB 0.974 42.996 42.059 -0.061 0.000 1.149 130 L HN 0.158 nan 8.230 nan 0.000 0.442 131 K N 0.000 120.408 120.400 0.013 0.000 2.780 131 K HA 0.000 4.321 4.320 0.002 0.000 0.191 131 K CA 0.000 56.299 56.287 0.020 0.000 0.838 131 K CB 0.000 32.512 32.500 0.020 0.000 1.064 131 K HN 0.000 nan 8.250 nan 0.000 0.543