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 1omh_1_A DATA FIRST_RESID 2 DATA SEQUENCE LSHXVLTRQD IGRAASYYXX XXXXXXXXXG DASEWQGKGA EELGLSGEVD DATA SEQUENCE SKRFRELLAG NIGEGHRIXR SATRQDSKER IGLDLTFSAP KSVSLQALVA DATA SEQUENCE GDAEIIKAHD RAVARTLEQA EARAQARQKI QGKTRIETTG NLVIGKFRHE DATA SEQUENCE TSRERDPQLH THAVILNXTK RSDGQWRALK NDEIVKATRY LGAVYNAELA DATA SEQUENCE HELQKLGYQL RYGKDGNFDL AHIDRQQIEG FSKRTEQIAE WYAARGLDPN DATA SEQUENCE SVSLEQKQAA KVLSRAKKTS VDREALRAEW QATAKELGID FS 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 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.711 176.870 -0.265 0.000 1.165 2 L CA 0.000 54.614 54.840 -0.377 0.000 0.813 2 L CB 0.000 41.817 42.059 -0.403 0.000 0.961 3 S N 2.375 117.902 115.700 -0.288 0.000 2.595 3 S HA 0.783 5.254 4.470 0.002 0.000 0.281 3 S C -0.949 173.551 174.600 -0.167 0.000 1.117 3 S CA -0.747 57.313 58.200 -0.233 0.000 0.873 3 S CB 2.246 65.324 63.200 -0.203 0.000 1.108 3 S HN 0.867 nan 8.310 nan 0.000 0.477 7 L N 4.804 126.081 121.223 0.091 0.000 2.292 7 L HA 0.829 5.170 4.340 0.002 0.000 0.284 7 L C 0.785 177.679 176.870 0.041 0.000 1.065 7 L CA 0.577 55.459 54.840 0.070 0.000 0.806 7 L CB 1.452 43.563 42.059 0.086 0.000 1.175 7 L HN 1.007 nan 8.230 nan 0.000 0.431 8 T N -0.318 114.249 114.554 0.023 0.000 2.807 8 T HA 0.472 4.823 4.350 0.002 0.000 0.277 8 T C 1.191 175.886 174.700 -0.008 0.000 1.006 8 T CA -0.670 61.435 62.100 0.010 0.000 1.006 8 T CB 1.309 70.184 68.868 0.011 0.000 1.274 8 T HN 0.389 nan 8.240 nan 0.000 0.569 9 R N 0.800 121.293 120.500 -0.012 0.000 2.112 9 R HA -0.214 4.127 4.340 0.002 0.000 0.242 9 R C 2.666 178.948 176.300 -0.029 0.000 1.137 9 R CA 2.709 58.796 56.100 -0.023 0.000 0.944 9 R CB -1.067 29.222 30.300 -0.018 0.000 0.857 9 R HN 0.892 nan 8.270 nan 0.000 0.435 10 Q N -0.785 119.001 119.800 -0.023 0.000 2.368 10 Q HA -0.158 4.183 4.340 0.002 0.000 0.210 10 Q C 0.174 176.152 176.000 -0.038 0.000 0.982 10 Q CA 1.793 57.580 55.803 -0.027 0.000 0.884 10 Q CB 0.037 28.764 28.738 -0.018 0.000 0.933 10 Q HN 0.390 nan 8.270 nan 0.000 0.460 11 D N 0.426 120.803 120.400 -0.039 0.000 2.369 11 D HA 0.113 4.754 4.640 0.002 0.000 0.211 11 D C 1.436 177.683 176.300 -0.088 0.000 1.077 11 D CA -0.108 53.858 54.000 -0.057 0.000 0.842 11 D CB 0.199 40.982 40.800 -0.028 0.000 0.947 11 D HN 0.308 nan 8.370 nan 0.000 0.509 12 I N 1.148 121.670 120.570 -0.080 0.000 2.361 12 I HA -0.172 3.999 4.170 0.002 0.000 0.251 12 I C 2.099 178.142 176.117 -0.124 0.000 1.133 12 I CA 1.186 62.426 61.300 -0.101 0.000 1.413 12 I CB 0.201 38.149 38.000 -0.087 0.000 1.073 12 I HN -0.021 nan 8.210 nan 0.000 0.424 13 G N 0.203 108.933 108.800 -0.117 0.000 2.394 13 G HA2 -0.246 3.715 3.960 0.002 0.000 0.214 13 G HA3 -0.246 3.715 3.960 0.002 0.000 0.214 13 G C 1.757 176.539 174.900 -0.197 0.000 1.176 13 G CA 0.582 45.605 45.100 -0.127 0.000 0.786 13 G HN 0.325 nan 8.290 nan 0.000 0.533 14 R N 0.621 120.984 120.500 -0.229 0.000 2.080 14 R HA -0.027 4.314 4.340 0.002 0.000 0.236 14 R C 2.820 178.685 176.300 -0.725 0.000 1.137 14 R CA 1.650 57.525 56.100 -0.375 0.000 0.943 14 R CB -0.487 29.653 30.300 -0.268 0.000 0.846 14 R HN 0.256 nan 8.270 nan 0.000 0.431 15 A N 0.673 123.180 122.820 -0.522 0.000 1.940 15 A HA -0.119 4.202 4.320 0.002 0.000 0.219 15 A C 2.330 179.739 177.584 -0.292 0.000 1.176 15 A CA 1.789 53.543 52.037 -0.473 0.000 0.631 15 A CB -0.704 18.247 19.000 -0.082 0.000 0.814 15 A HN 0.580 nan 8.150 nan 0.000 0.446 16 A N 0.143 122.852 122.820 -0.185 0.000 2.014 16 A HA -0.004 4.316 4.320 0.002 0.000 0.218 16 A C 2.395 179.899 177.584 -0.133 0.000 1.163 16 A CA 1.901 53.917 52.037 -0.035 0.000 0.652 16 A CB -0.803 18.168 19.000 -0.049 0.000 0.808 16 A HN 1.007 nan 8.150 nan 0.000 0.449 17 S N -1.260 114.279 115.700 -0.268 0.000 2.474 17 S HA -0.145 4.326 4.470 0.002 0.000 0.235 17 S C 1.694 176.213 174.600 -0.135 0.000 0.997 17 S CA 0.896 58.978 58.200 -0.196 0.000 0.949 17 S CB -0.971 62.098 63.200 -0.219 0.000 0.766 17 S HN 0.670 nan 8.310 nan 0.000 0.517 18 Y N 0.095 120.244 120.300 -0.252 0.000 2.403 18 Y HA -0.038 4.513 4.550 0.002 0.000 0.291 18 Y C 1.643 177.332 175.900 -0.351 0.000 1.143 18 Y CA 0.392 58.310 58.100 -0.304 0.000 1.257 18 Y CB -0.271 37.905 38.460 -0.473 0.000 0.984 18 Y HN 0.339 nan 8.280 nan 0.000 0.550 32 D N -1.505 118.850 120.400 -0.075 0.000 4.161 32 D HA 0.122 4.763 4.640 0.002 0.000 0.246 32 D C 1.259 177.470 176.300 -0.150 0.000 1.064 32 D CA 1.431 55.369 54.000 -0.103 0.000 1.187 32 D CB -0.762 39.985 40.800 -0.088 0.000 0.871 32 D HN 1.303 nan 8.370 nan 0.000 0.413 33 A N 1.823 124.537 122.820 -0.176 0.000 2.015 33 A HA 0.133 4.454 4.320 0.002 0.000 0.219 33 A C 1.070 178.478 177.584 -0.294 0.000 1.163 33 A CA 1.287 53.189 52.037 -0.225 0.000 0.646 33 A CB 0.406 19.266 19.000 -0.234 0.000 0.806 33 A HN 0.410 nan 8.150 nan 0.000 0.448 34 S N -0.087 115.409 115.700 -0.340 0.000 2.640 34 S HA 0.507 4.978 4.470 0.002 0.000 0.320 34 S C -0.637 173.671 174.600 -0.487 0.000 1.097 34 S CA -0.575 57.333 58.200 -0.488 0.000 1.092 34 S CB 1.274 64.178 63.200 -0.494 0.000 0.988 34 S HN 0.537 nan 8.310 nan 0.000 0.470 35 E N 2.014 121.880 120.200 -0.557 0.000 2.317 35 E HA 0.414 4.765 4.350 0.002 0.000 0.270 35 E C -1.354 175.018 176.600 -0.380 0.000 0.885 35 E CA -0.826 55.346 56.400 -0.380 0.000 0.760 35 E CB 1.318 30.893 29.700 -0.209 0.000 1.227 35 E HN 0.575 nan 8.360 nan 0.000 0.434 36 W N 1.734 122.953 121.300 -0.135 0.000 2.283 36 W HA 0.384 5.045 4.660 0.002 0.000 0.341 36 W C 0.220 176.704 176.519 -0.059 0.000 1.206 36 W CA -0.180 57.116 57.345 -0.082 0.000 1.294 36 W CB 1.171 30.622 29.460 -0.015 0.000 1.154 36 W HN 0.408 nan 8.180 nan 0.000 0.613 37 Q N 0.900 120.872 119.800 0.286 0.000 2.426 37 Q HA 0.527 4.868 4.340 0.002 0.000 0.278 37 Q C -0.746 175.349 176.000 0.157 0.000 1.007 37 Q CA -0.437 55.458 55.803 0.154 0.000 0.850 37 Q CB 2.181 30.963 28.738 0.073 0.000 1.427 37 Q HN 0.810 nan 8.270 nan 0.000 0.391 38 G N 2.200 111.065 108.800 0.108 0.000 2.841 38 G HA2 -0.111 3.850 3.960 0.002 0.000 0.684 38 G HA3 -0.111 3.850 3.960 0.002 0.000 0.684 38 G C -0.265 174.683 174.900 0.080 0.000 1.273 38 G CA -0.206 44.955 45.100 0.102 0.000 0.811 38 G HN 0.637 nan 8.290 nan 0.000 0.631 39 K N 0.747 121.184 120.400 0.063 0.000 2.152 39 K HA -0.106 4.215 4.320 0.002 0.000 0.206 39 K C 2.717 179.357 176.600 0.067 0.000 1.048 39 K CA 1.767 58.082 56.287 0.046 0.000 0.933 39 K CB -0.077 32.438 32.500 0.024 0.000 0.721 39 K HN 0.707 nan 8.250 nan 0.000 0.447 40 G N 1.383 110.243 108.800 0.100 0.000 2.421 40 G HA2 -0.271 3.690 3.960 0.002 0.000 0.216 40 G HA3 -0.271 3.690 3.960 0.002 0.000 0.216 40 G C 1.659 176.682 174.900 0.204 0.000 1.171 40 G CA 0.943 46.166 45.100 0.206 0.000 0.775 40 G HN 0.356 nan 8.290 nan 0.000 0.543 41 A N 1.035 123.912 122.820 0.097 0.000 1.883 41 A HA -0.087 4.234 4.320 0.002 0.000 0.217 41 A C 2.152 179.691 177.584 -0.074 0.000 1.186 41 A CA 2.082 54.084 52.037 -0.058 0.000 0.624 41 A CB -0.524 18.451 19.000 -0.041 0.000 0.822 41 A HN 0.464 nan 8.150 nan 0.000 0.444 42 E N -0.504 119.694 120.200 -0.004 0.000 2.085 42 E HA -0.207 4.144 4.350 0.002 0.000 0.194 42 E C 2.021 178.633 176.600 0.020 0.000 0.994 42 E CA 1.204 57.603 56.400 -0.001 0.000 0.801 42 E CB -0.151 29.562 29.700 0.021 0.000 0.743 42 E HN 0.516 nan 8.360 nan 0.000 0.453 43 E N 0.354 120.601 120.200 0.078 0.000 2.160 43 E HA -0.153 4.198 4.350 0.002 0.000 0.195 43 E C 1.801 178.481 176.600 0.133 0.000 0.991 43 E CA 0.840 57.324 56.400 0.140 0.000 0.810 43 E CB 0.031 29.876 29.700 0.242 0.000 0.742 43 E HN 0.344 nan 8.360 nan 0.000 0.466 44 L N -0.523 120.733 121.223 0.055 0.000 2.611 44 L HA 0.173 4.514 4.340 0.002 0.000 0.229 44 L C 1.114 177.910 176.870 -0.122 0.000 1.137 44 L CA 0.285 55.084 54.840 -0.069 0.000 0.901 44 L CB 0.008 41.946 42.059 -0.202 0.000 1.098 44 L HN 0.135 nan 8.230 nan 0.000 0.456 45 G N 1.037 109.785 108.800 -0.087 0.000 2.176 45 G HA2 -0.273 3.688 3.960 0.002 0.000 0.252 45 G HA3 -0.273 3.688 3.960 0.002 0.000 0.252 45 G C -0.019 174.785 174.900 -0.160 0.000 1.024 45 G CA -0.089 44.957 45.100 -0.091 0.000 0.755 45 G HN 0.263 nan 8.290 nan 0.000 0.507 46 L N 1.067 122.123 121.223 -0.279 0.000 2.282 46 L HA 0.750 5.091 4.340 0.002 0.000 0.288 46 L C 0.531 177.230 176.870 -0.284 0.000 1.033 46 L CA -0.088 54.445 54.840 -0.512 0.000 0.807 46 L CB 1.896 43.219 42.059 -1.226 0.000 1.209 46 L HN 0.524 nan 8.230 nan 0.000 0.423 47 S N 1.247 116.922 115.700 -0.043 0.000 2.567 47 S HA 0.875 5.346 4.470 0.002 0.000 0.270 47 S C -0.206 174.569 174.600 0.290 0.000 1.152 47 S CA -0.165 58.124 58.200 0.149 0.000 0.835 47 S CB 1.749 64.990 63.200 0.067 0.000 1.115 47 S HN 1.224 nan 8.310 nan 0.000 0.459 48 G N 1.412 110.347 108.800 0.225 0.000 2.562 48 G HA2 -0.174 3.787 3.960 0.002 0.000 0.250 48 G HA3 -0.174 3.787 3.960 0.002 0.000 0.250 48 G C -0.187 174.796 174.900 0.138 0.000 1.269 48 G CA 0.175 45.364 45.100 0.149 0.000 0.919 48 G HN 1.324 nan 8.290 nan 0.000 0.574 49 E N -0.831 119.403 120.200 0.057 0.000 2.467 49 E HA 0.281 4.632 4.350 0.002 0.000 0.264 49 E C 0.606 177.157 176.600 -0.083 0.000 1.020 49 E CA -0.068 56.308 56.400 -0.040 0.000 0.945 49 E CB 0.401 30.106 29.700 0.008 0.000 0.942 49 E HN 0.544 nan 8.360 nan 0.000 0.449 50 V N 3.846 123.548 119.914 -0.354 0.000 2.583 50 V HA 0.009 4.130 4.120 0.002 0.000 0.287 50 V C 0.036 176.178 176.094 0.081 0.000 1.051 50 V CA -0.044 61.888 62.300 -0.613 0.000 1.010 50 V CB 1.351 32.629 31.823 -0.909 0.000 0.988 50 V HN 0.733 nan 8.190 nan 0.000 0.478 51 D N 2.806 123.362 120.400 0.259 0.000 2.347 51 D HA 0.219 4.860 4.640 0.002 0.000 0.235 51 D C 1.358 177.743 176.300 0.142 0.000 1.149 51 D CA 0.252 54.388 54.000 0.226 0.000 0.850 51 D CB 1.386 42.357 40.800 0.285 0.000 1.061 51 D HN 0.584 nan 8.370 nan 0.000 0.487 52 S N 3.923 119.514 115.700 -0.183 0.000 2.402 52 S HA -0.293 4.178 4.470 0.002 0.000 0.233 52 S C 1.778 176.388 174.600 0.017 0.000 1.030 52 S CA 0.975 59.016 58.200 -0.264 0.000 1.003 52 S CB -0.225 62.522 63.200 -0.755 0.000 0.813 52 S HN 0.573 nan 8.310 nan 0.000 0.477 53 K N 0.970 121.378 120.400 0.014 0.000 2.001 53 K HA -0.048 4.273 4.320 0.002 0.000 0.208 53 K C 2.574 179.239 176.600 0.108 0.000 1.048 53 K CA 1.192 57.504 56.287 0.041 0.000 0.932 53 K CB -0.178 32.334 32.500 0.020 0.000 0.715 53 K HN 0.252 nan 8.250 nan 0.000 0.437 54 R N 0.270 120.879 120.500 0.182 0.000 2.096 54 R HA -0.107 4.234 4.340 0.002 0.000 0.235 54 R C 1.980 178.473 176.300 0.322 0.000 1.127 54 R CA 1.491 57.720 56.100 0.215 0.000 0.968 54 R CB -0.789 29.672 30.300 0.267 0.000 0.861 54 R HN 0.311 nan 8.270 nan 0.000 0.440 55 F N 0.473 120.593 119.950 0.283 0.000 2.102 55 F HA -0.193 4.335 4.527 0.002 0.000 0.298 55 F C 2.150 178.044 175.800 0.157 0.000 1.105 55 F CA 1.617 59.799 58.000 0.303 0.000 1.239 55 F CB -0.049 39.091 39.000 0.233 0.000 0.991 55 F HN -0.029 nan 8.300 nan 0.000 0.474 56 R N 0.312 120.834 120.500 0.037 0.000 2.081 56 R HA -0.196 4.144 4.340 0.002 0.000 0.235 56 R C 2.275 178.506 176.300 -0.115 0.000 1.131 56 R CA 1.933 57.967 56.100 -0.109 0.000 0.960 56 R CB -0.519 29.759 30.300 -0.036 0.000 0.856 56 R HN 0.586 nan 8.270 nan 0.000 0.436 57 E N 0.724 120.894 120.200 -0.050 0.000 2.072 57 E HA -0.183 4.168 4.350 0.002 0.000 0.191 57 E C 2.007 178.560 176.600 -0.078 0.000 0.985 57 E CA 0.956 57.321 56.400 -0.057 0.000 0.801 57 E CB -0.499 29.178 29.700 -0.039 0.000 0.750 57 E HN 0.263 nan 8.360 nan 0.000 0.452 58 L N 0.765 121.949 121.223 -0.064 0.000 2.042 58 L HA -0.199 4.141 4.340 0.002 0.000 0.210 58 L C 2.715 179.520 176.870 -0.108 0.000 1.076 58 L CA 1.080 55.879 54.840 -0.069 0.000 0.749 58 L CB -0.449 41.622 42.059 0.019 0.000 0.893 58 L HN 0.212 nan 8.230 nan 0.000 0.432 59 L N -0.448 120.648 121.223 -0.212 0.000 2.131 59 L HA -0.194 4.147 4.340 0.002 0.000 0.210 59 L C 2.593 179.392 176.870 -0.119 0.000 1.092 59 L CA 1.118 55.828 54.840 -0.217 0.000 0.759 59 L CB -0.568 41.282 42.059 -0.347 0.000 0.903 59 L HN 0.249 nan 8.230 nan 0.000 0.435 60 A N -0.613 122.144 122.820 -0.105 0.000 2.206 60 A HA 0.258 4.578 4.320 0.002 0.000 0.211 60 A C 1.603 179.155 177.584 -0.052 0.000 1.158 60 A CA 0.750 52.745 52.037 -0.070 0.000 0.761 60 A CB -0.409 18.552 19.000 -0.065 0.000 0.801 60 A HN 0.526 nan 8.150 nan 0.000 0.473 61 G N -0.538 108.229 108.800 -0.056 0.000 2.165 61 G HA2 -0.218 3.743 3.960 0.002 0.000 0.226 61 G HA3 -0.218 3.743 3.960 0.002 0.000 0.226 61 G C -0.223 174.640 174.900 -0.062 0.000 1.035 61 G CA 0.116 45.190 45.100 -0.044 0.000 0.744 61 G HN 0.552 nan 8.290 nan 0.000 0.501 62 N N 0.770 119.420 118.700 -0.084 0.000 2.511 62 N HA 0.320 5.061 4.740 0.002 0.000 0.249 62 N C 1.653 177.066 175.510 -0.162 0.000 0.971 62 N CA -0.751 52.238 53.050 -0.101 0.000 0.938 62 N CB 0.425 38.864 38.487 -0.080 0.000 1.131 62 N HN 0.040 nan 8.380 nan 0.000 0.505 63 I N 1.952 122.391 120.570 -0.218 0.000 2.756 63 I HA -0.009 4.162 4.170 0.002 0.000 0.262 63 I C 1.953 177.855 176.117 -0.357 0.000 1.225 63 I CA 0.833 61.918 61.300 -0.358 0.000 1.472 63 I CB -1.782 35.965 38.000 -0.422 0.000 1.094 63 I HN 0.732 nan 8.210 nan 0.000 0.454 64 G N 1.627 110.269 108.800 -0.263 0.000 2.530 64 G HA2 -0.427 3.534 3.960 0.002 0.000 0.247 64 G HA3 -0.427 3.534 3.960 0.002 0.000 0.247 64 G C 0.932 175.658 174.900 -0.289 0.000 1.067 64 G CA 0.889 45.854 45.100 -0.226 0.000 0.650 64 G HN 0.444 nan 8.290 nan 0.000 0.531 65 E N 1.677 121.562 120.200 -0.525 0.000 2.381 65 E HA 0.374 4.725 4.350 0.002 0.000 0.198 65 E C 1.651 178.034 176.600 -0.363 0.000 1.204 65 E CA 1.079 57.153 56.400 -0.543 0.000 0.998 65 E CB -1.246 27.983 29.700 -0.785 0.000 1.080 65 E HN 1.739 nan 8.360 nan 0.000 0.481 66 G N 0.848 109.533 108.800 -0.192 0.000 2.176 66 G HA2 -0.312 3.649 3.960 0.002 0.000 0.252 66 G HA3 -0.312 3.649 3.960 0.002 0.000 0.252 66 G C -0.128 174.866 174.900 0.157 0.000 1.024 66 G CA 0.477 45.575 45.100 -0.004 0.000 0.755 66 G HN 0.614 nan 8.290 nan 0.000 0.507 67 H N -0.676 118.365 119.070 -0.048 0.000 2.559 67 H HA 0.552 5.109 4.556 0.002 0.000 0.343 67 H C 0.860 176.167 175.328 -0.036 0.000 1.209 67 H CA -1.167 54.857 56.048 -0.040 0.000 1.287 67 H CB 0.870 30.591 29.762 -0.068 0.000 1.650 67 H HN 0.176 nan 8.280 nan 0.000 0.567 68 R N 0.918 121.486 120.500 0.112 0.000 2.590 68 R HA 0.051 4.392 4.340 0.002 0.000 0.274 68 R C 0.223 176.546 176.300 0.039 0.000 1.061 68 R CA -0.424 55.709 56.100 0.054 0.000 1.081 68 R CB 0.629 30.952 30.300 0.039 0.000 0.984 68 R HN 0.378 nan 8.270 nan 0.000 0.448 72 S N 0.300 116.012 115.700 0.020 0.000 2.399 72 S HA -0.129 4.342 4.470 0.002 0.000 0.231 72 S C 2.003 176.611 174.600 0.014 0.000 1.022 72 S CA 1.112 59.320 58.200 0.015 0.000 0.983 72 S CB 0.015 63.224 63.200 0.015 0.000 0.803 72 S HN 0.389 nan 8.310 nan 0.000 0.480 73 A N 1.468 124.298 122.820 0.017 0.000 2.225 73 A HA 0.148 4.469 4.320 0.002 0.000 0.215 73 A C 1.206 178.798 177.584 0.014 0.000 1.164 73 A CA 0.781 52.827 52.037 0.015 0.000 0.710 73 A CB -1.195 17.815 19.000 0.018 0.000 0.780 73 A HN 0.482 nan 8.150 nan 0.000 0.473 74 T N 1.628 116.190 114.554 0.014 0.000 2.908 74 T HA 0.145 4.496 4.350 0.002 0.000 0.301 74 T C 0.452 175.158 174.700 0.010 0.000 1.019 74 T CA 0.119 62.227 62.100 0.013 0.000 1.152 74 T CB 0.141 69.016 68.868 0.012 0.000 0.966 74 T HN 0.421 nan 8.240 nan 0.000 0.540 75 R N 2.990 123.495 120.500 0.009 0.000 2.442 75 R HA 0.049 4.390 4.340 0.002 0.000 0.291 75 R C 1.633 177.937 176.300 0.006 0.000 1.069 75 R CA -0.519 55.586 56.100 0.008 0.000 1.022 75 R CB 0.433 30.738 30.300 0.008 0.000 0.976 75 R HN 0.610 nan 8.270 nan 0.000 0.443 76 Q N 1.766 121.569 119.800 0.005 0.000 2.248 76 Q HA -0.202 4.138 4.340 0.002 0.000 0.208 76 Q C 0.979 176.982 176.000 0.004 0.000 0.984 76 Q CA 1.690 57.495 55.803 0.003 0.000 0.875 76 Q CB 0.026 28.765 28.738 0.003 0.000 0.910 76 Q HN 0.698 nan 8.270 nan 0.000 0.433 77 D N -1.303 119.100 120.400 0.004 0.000 2.340 77 D HA 0.010 4.651 4.640 0.002 0.000 0.220 77 D C -0.091 176.212 176.300 0.006 0.000 1.039 77 D CA 0.018 54.021 54.000 0.005 0.000 0.866 77 D CB 0.296 41.099 40.800 0.005 0.000 0.913 77 D HN -0.168 nan 8.370 nan 0.000 0.523 78 S N -0.312 115.392 115.700 0.006 0.000 2.607 78 S HA 0.374 4.845 4.470 0.002 0.000 0.303 78 S C -0.204 174.401 174.600 0.007 0.000 1.086 78 S CA -0.908 57.297 58.200 0.008 0.000 0.995 78 S CB 2.386 65.592 63.200 0.009 0.000 1.084 78 S HN 0.018 nan 8.310 nan 0.000 0.507 79 K N 2.136 122.541 120.400 0.009 0.000 2.298 79 K HA 0.155 4.476 4.320 0.002 0.000 0.280 79 K C 0.245 176.851 176.600 0.009 0.000 1.032 79 K CA -0.280 56.012 56.287 0.008 0.000 0.958 79 K CB 0.483 32.989 32.500 0.009 0.000 0.978 79 K HN 0.684 nan 8.250 nan 0.000 0.472 80 E N 3.460 123.664 120.200 0.006 0.000 2.331 80 E HA 0.152 4.503 4.350 0.002 0.000 0.272 80 E C -0.743 175.863 176.600 0.010 0.000 1.036 80 E CA -0.635 55.770 56.400 0.008 0.000 0.864 80 E CB 0.988 30.690 29.700 0.003 0.000 1.035 80 E HN 0.322 nan 8.360 nan 0.000 0.408 81 R N 2.457 122.967 120.500 0.017 0.000 2.312 81 R HA 0.290 4.631 4.340 0.002 0.000 0.311 81 R C 0.757 177.070 176.300 0.022 0.000 1.004 81 R CA -0.291 55.823 56.100 0.023 0.000 0.902 81 R CB 0.902 31.221 30.300 0.032 0.000 1.073 81 R HN 0.760 nan 8.270 nan 0.000 0.457 82 I N -1.952 118.630 120.570 0.019 0.000 4.070 82 I HA 0.443 4.614 4.170 0.002 0.000 0.328 82 I C 0.620 176.757 176.117 0.033 0.000 1.298 82 I CA -0.044 61.260 61.300 0.007 0.000 1.173 82 I CB 0.808 38.792 38.000 -0.027 0.000 1.051 82 I HN 0.666 nan 8.210 nan 0.000 0.409 83 G N 1.540 110.379 108.800 0.064 0.000 2.323 83 G HA2 0.438 4.399 3.960 0.002 0.000 0.291 83 G HA3 0.438 4.399 3.960 0.002 0.000 0.291 83 G C -2.479 172.494 174.900 0.121 0.000 1.278 83 G CA -0.560 44.604 45.100 0.107 0.000 0.860 83 G HN 0.091 nan 8.290 nan 0.000 0.504 84 L N 0.759 122.076 121.223 0.157 0.000 2.441 84 L HA 0.719 5.060 4.340 0.002 0.000 0.270 84 L C -1.509 175.485 176.870 0.207 0.000 0.973 84 L CA -0.687 54.246 54.840 0.155 0.000 0.842 84 L CB 1.962 44.090 42.059 0.116 0.000 1.239 84 L HN 0.586 nan 8.230 nan 0.000 0.406 85 D N 4.980 125.514 120.400 0.224 0.000 2.274 85 D HA 0.363 5.004 4.640 0.002 0.000 0.239 85 D C -1.066 175.350 176.300 0.193 0.000 1.104 85 D CA 0.077 54.235 54.000 0.264 0.000 0.840 85 D CB 0.859 41.852 40.800 0.321 0.000 1.100 85 D HN 0.571 nan 8.370 nan 0.000 0.477 86 L N 3.842 125.164 121.223 0.165 0.000 2.276 86 L HA 0.326 4.667 4.340 0.002 0.000 0.286 86 L C 0.070 176.895 176.870 -0.076 0.000 1.024 86 L CA -0.565 54.270 54.840 -0.010 0.000 0.826 86 L CB 1.590 43.642 42.059 -0.011 0.000 1.211 86 L HN 0.289 nan 8.230 nan 0.000 0.422 87 T N 3.480 117.922 114.554 -0.187 0.000 2.738 87 T HA 0.432 4.783 4.350 0.002 0.000 0.298 87 T C -0.341 174.148 174.700 -0.352 0.000 0.962 87 T CA -0.173 61.810 62.100 -0.195 0.000 0.972 87 T CB 0.023 68.791 68.868 -0.166 0.000 0.928 87 T HN 0.074 nan 8.240 nan 0.000 0.474 88 F N 2.172 121.987 119.950 -0.225 0.000 2.405 88 F HA 0.462 4.990 4.527 0.001 0.000 0.355 88 F C 0.948 176.607 175.800 -0.235 0.000 1.121 88 F CA -0.642 57.115 58.000 -0.404 0.000 1.112 88 F CB 1.153 39.787 39.000 -0.611 0.000 1.126 88 F HN 0.355 nan 8.300 nan 0.000 0.481 89 S N 2.089 117.727 115.700 -0.104 0.000 2.502 89 S HA 0.784 5.255 4.470 0.002 0.000 0.304 89 S C -0.217 174.438 174.600 0.092 0.000 1.097 89 S CA -0.848 57.354 58.200 0.003 0.000 1.045 89 S CB 1.640 64.786 63.200 -0.089 0.000 1.019 89 S HN 0.747 nan 8.310 nan 0.000 0.481 90 A N 3.799 126.698 122.820 0.131 0.000 2.304 90 A HA 0.708 5.029 4.320 0.002 0.000 0.271 90 A C -2.561 174.989 177.584 -0.056 0.000 1.091 90 A CA -1.501 50.619 52.037 0.138 0.000 0.812 90 A CB -0.576 18.472 19.000 0.080 0.000 1.056 90 A HN 0.507 nan 8.150 nan 0.000 0.489 91 P HA 0.107 nan 4.420 nan 0.000 0.269 91 P C 0.537 177.720 177.300 -0.196 0.000 1.215 91 P CA -0.138 62.809 63.100 -0.256 0.000 0.780 91 P CB 0.579 31.994 31.700 -0.475 0.000 0.898 92 K N 2.143 122.439 120.400 -0.172 0.000 2.063 92 K HA -0.170 4.151 4.320 0.002 0.000 0.208 92 K C 1.889 178.377 176.600 -0.187 0.000 1.048 92 K CA 2.350 58.539 56.287 -0.163 0.000 0.928 92 K CB -1.039 31.392 32.500 -0.114 0.000 0.713 92 K HN 0.486 nan 8.250 nan 0.000 0.442 93 S N -0.569 115.025 115.700 -0.177 0.000 2.383 93 S HA -0.139 4.332 4.470 0.002 0.000 0.229 93 S C 2.044 176.531 174.600 -0.188 0.000 1.030 93 S CA 1.473 59.564 58.200 -0.181 0.000 1.002 93 S CB -0.825 62.258 63.200 -0.193 0.000 0.829 93 S HN 0.067 nan 8.310 nan 0.000 0.467 94 V N 1.925 121.725 119.914 -0.190 0.000 2.358 94 V HA -0.119 4.001 4.120 0.002 0.000 0.246 94 V C 2.889 178.868 176.094 -0.192 0.000 1.047 94 V CA 2.024 64.216 62.300 -0.180 0.000 1.035 94 V CB -1.160 30.584 31.823 -0.132 0.000 0.658 94 V HN 0.555 nan 8.190 nan 0.000 0.452 95 S N 0.129 115.704 115.700 -0.209 0.000 2.382 95 S HA -0.144 4.327 4.470 0.002 0.000 0.228 95 S C 1.875 176.279 174.600 -0.326 0.000 1.027 95 S CA 1.290 59.339 58.200 -0.253 0.000 0.991 95 S CB -0.334 62.708 63.200 -0.263 0.000 0.823 95 S HN 0.314 nan 8.310 nan 0.000 0.469 96 L N 1.485 122.509 121.223 -0.331 0.000 2.017 96 L HA -0.054 4.287 4.340 0.002 0.000 0.208 96 L C 2.562 179.257 176.870 -0.291 0.000 1.073 96 L CA 1.673 56.299 54.840 -0.357 0.000 0.745 96 L CB -1.179 40.750 42.059 -0.217 0.000 0.894 96 L HN 0.227 nan 8.230 nan 0.000 0.432 97 Q N -0.746 118.953 119.800 -0.169 0.000 2.124 97 Q HA -0.104 4.237 4.340 0.002 0.000 0.202 97 Q C 2.173 178.028 176.000 -0.241 0.000 0.977 97 Q CA 1.881 57.574 55.803 -0.184 0.000 0.850 97 Q CB -0.194 28.466 28.738 -0.130 0.000 0.901 97 Q HN 0.464 nan 8.270 nan 0.000 0.429 98 A N -0.587 122.109 122.820 -0.207 0.000 1.898 98 A HA 0.006 4.327 4.320 0.002 0.000 0.214 98 A C 1.873 179.366 177.584 -0.152 0.000 1.183 98 A CA 1.142 53.087 52.037 -0.153 0.000 0.622 98 A CB -0.317 18.607 19.000 -0.127 0.000 0.824 98 A HN 0.406 nan 8.150 nan 0.000 0.444 99 L N -1.188 119.916 121.223 -0.198 0.000 2.408 99 L HA 0.050 4.391 4.340 0.002 0.000 0.215 99 L C 2.066 178.903 176.870 -0.056 0.000 1.081 99 L CA 0.235 55.011 54.840 -0.107 0.000 0.840 99 L CB -0.005 41.961 42.059 -0.157 0.000 1.002 99 L HN 0.197 nan 8.230 nan 0.000 0.468 100 V N -0.146 119.611 119.914 -0.263 0.000 2.490 100 V HA 0.078 4.199 4.120 0.002 0.000 0.238 100 V C 2.600 178.444 176.094 -0.417 0.000 1.056 100 V CA 1.364 63.529 62.300 -0.226 0.000 1.075 100 V CB -0.435 31.196 31.823 -0.320 0.000 0.746 100 V HN 0.312 nan 8.190 nan 0.000 0.479 101 A N -0.009 122.289 122.820 -0.870 0.000 2.015 101 A HA 0.213 4.534 4.320 0.002 0.000 0.219 101 A C 1.960 179.364 177.584 -0.300 0.000 1.163 101 A CA 1.571 53.143 52.037 -0.776 0.000 0.646 101 A CB -0.825 17.616 19.000 -0.931 0.000 0.806 101 A HN 1.500 nan 8.150 nan 0.000 0.448 102 G N -0.525 108.140 108.800 -0.225 0.000 2.165 102 G HA2 -0.182 3.779 3.960 0.002 0.000 0.226 102 G HA3 -0.182 3.779 3.960 0.002 0.000 0.226 102 G C -0.284 174.578 174.900 -0.062 0.000 1.035 102 G CA 0.290 45.328 45.100 -0.104 0.000 0.744 102 G HN 0.575 nan 8.290 nan 0.000 0.501 103 D N 0.544 120.909 120.400 -0.058 0.000 2.422 103 D HA 0.626 5.267 4.640 0.002 0.000 0.227 103 D C 1.520 177.820 176.300 -0.000 0.000 1.190 103 D CA 0.391 54.393 54.000 0.004 0.000 0.905 103 D CB 0.598 41.444 40.800 0.077 0.000 1.034 103 D HN 0.412 nan 8.370 nan 0.000 0.507 104 A N 4.486 127.306 122.820 -0.001 0.000 2.019 104 A HA -0.164 4.157 4.320 0.002 0.000 0.219 104 A C 1.827 179.416 177.584 0.009 0.000 1.164 104 A CA 0.994 53.029 52.037 -0.003 0.000 0.644 104 A CB -0.174 18.823 19.000 -0.006 0.000 0.805 104 A HN 0.519 nan 8.150 nan 0.000 0.449 105 E N 0.064 120.279 120.200 0.025 0.000 2.265 105 E HA -0.128 4.223 4.350 0.002 0.000 0.196 105 E C 1.825 178.453 176.600 0.047 0.000 0.996 105 E CA 0.596 57.016 56.400 0.034 0.000 0.832 105 E CB -0.323 29.403 29.700 0.043 0.000 0.756 105 E HN 0.604 nan 8.360 nan 0.000 0.491 106 I N 0.980 121.579 120.570 0.048 0.000 2.315 106 I HA -0.197 3.974 4.170 0.002 0.000 0.248 106 I C 2.234 178.373 176.117 0.036 0.000 1.117 106 I CA 0.663 61.983 61.300 0.034 0.000 1.404 106 I CB -0.792 37.195 38.000 -0.022 0.000 1.071 106 I HN 0.057 nan 8.210 nan 0.000 0.419 107 I N 1.087 121.667 120.570 0.017 0.000 2.179 107 I HA -0.287 3.884 4.170 0.002 0.000 0.242 107 I C 2.523 178.677 176.117 0.062 0.000 1.088 107 I CA 1.383 62.699 61.300 0.027 0.000 1.357 107 I CB -1.225 36.772 38.000 -0.006 0.000 1.051 107 I HN 0.319 nan 8.210 nan 0.000 0.409 108 K N 1.328 121.747 120.400 0.032 0.000 2.097 108 K HA -0.155 4.166 4.320 0.002 0.000 0.206 108 K C 2.155 178.769 176.600 0.023 0.000 1.049 108 K CA 1.498 57.796 56.287 0.019 0.000 0.933 108 K CB 0.059 32.562 32.500 0.006 0.000 0.717 108 K HN 0.238 nan 8.250 nan 0.000 0.442 109 A N 0.727 123.571 122.820 0.039 0.000 1.902 109 A HA -0.233 4.088 4.320 0.002 0.000 0.217 109 A C 1.985 179.589 177.584 0.034 0.000 1.181 109 A CA 2.001 54.056 52.037 0.030 0.000 0.623 109 A CB -0.930 18.095 19.000 0.041 0.000 0.818 109 A HN 0.665 nan 8.150 nan 0.000 0.443 110 H N 0.140 119.207 119.070 -0.005 0.000 2.321 110 H HA -0.127 4.430 4.556 0.002 0.000 0.300 110 H C 1.537 176.880 175.328 0.024 0.000 1.087 110 H CA 2.038 58.111 56.048 0.041 0.000 1.319 110 H CB -0.182 29.615 29.762 0.058 0.000 1.379 110 H HN 0.383 nan 8.280 nan 0.000 0.501 111 D N 0.142 120.505 120.400 -0.062 0.000 2.123 111 D HA -0.136 4.505 4.640 0.002 0.000 0.196 111 D C 2.351 178.546 176.300 -0.175 0.000 0.992 111 D CA 1.192 55.100 54.000 -0.153 0.000 0.833 111 D CB -0.225 40.543 40.800 -0.053 0.000 0.954 111 D HN 0.443 nan 8.370 nan 0.000 0.455 112 R N 0.551 120.987 120.500 -0.106 0.000 2.066 112 R HA 0.007 4.348 4.340 0.002 0.000 0.232 112 R C 2.352 178.586 176.300 -0.111 0.000 1.131 112 R CA 1.219 57.267 56.100 -0.086 0.000 0.955 112 R CB -0.310 29.965 30.300 -0.042 0.000 0.851 112 R HN 0.105 nan 8.270 nan 0.000 0.432 113 A N 0.682 123.425 122.820 -0.128 0.000 1.940 113 A HA -0.129 4.192 4.320 0.002 0.000 0.219 113 A C 2.341 179.853 177.584 -0.121 0.000 1.176 113 A CA 1.454 53.416 52.037 -0.125 0.000 0.631 113 A CB -0.518 18.323 19.000 -0.266 0.000 0.814 113 A HN 0.125 nan 8.150 nan 0.000 0.446 114 V N -0.305 119.427 119.914 -0.304 0.000 2.307 114 V HA -0.221 3.900 4.120 0.002 0.000 0.245 114 V C 3.062 178.887 176.094 -0.447 0.000 1.045 114 V CA 1.895 63.782 62.300 -0.688 0.000 1.024 114 V CB -1.215 30.110 31.823 -0.830 0.000 0.651 114 V HN 0.618 nan 8.190 nan 0.000 0.449 115 A N 0.032 122.695 122.820 -0.263 0.000 1.902 115 A HA -0.237 4.084 4.320 0.002 0.000 0.217 115 A C 2.359 179.893 177.584 -0.084 0.000 1.181 115 A CA 1.929 53.877 52.037 -0.147 0.000 0.623 115 A CB -0.493 18.446 19.000 -0.102 0.000 0.818 115 A HN 0.519 nan 8.150 nan 0.000 0.443 116 R N -1.019 119.439 120.500 -0.071 0.000 2.092 116 R HA -0.062 4.279 4.340 0.002 0.000 0.231 116 R C 2.202 178.509 176.300 0.011 0.000 1.119 116 R CA 1.721 57.808 56.100 -0.021 0.000 0.970 116 R CB -0.609 29.681 30.300 -0.017 0.000 0.864 116 R HN 0.528 nan 8.270 nan 0.000 0.440 117 T N 1.442 116.000 114.554 0.006 0.000 2.777 117 T HA -0.037 4.313 4.350 0.002 0.000 0.266 117 T C 1.804 176.583 174.700 0.131 0.000 1.040 117 T CA 0.879 63.043 62.100 0.106 0.000 1.141 117 T CB -0.068 68.939 68.868 0.232 0.000 0.868 117 T HN 0.126 nan 8.240 nan 0.000 0.444 118 L N 0.704 121.965 121.223 0.062 0.000 2.201 118 L HA -0.055 4.286 4.340 0.002 0.000 0.212 118 L C 2.658 179.581 176.870 0.088 0.000 1.105 118 L CA 1.158 56.059 54.840 0.102 0.000 0.775 118 L CB -0.525 41.561 42.059 0.046 0.000 0.913 118 L HN 0.342 nan 8.230 nan 0.000 0.440 119 E N -0.188 120.048 120.200 0.060 0.000 2.106 119 E HA -0.241 4.110 4.350 0.002 0.000 0.192 119 E C 2.170 178.816 176.600 0.076 0.000 0.984 119 E CA 1.020 57.455 56.400 0.057 0.000 0.806 119 E CB -0.003 29.721 29.700 0.039 0.000 0.750 119 E HN 0.578 nan 8.360 nan 0.000 0.458 120 Q N -0.174 119.686 119.800 0.099 0.000 2.245 120 Q HA -0.024 4.317 4.340 0.002 0.000 0.201 120 Q C 2.094 178.173 176.000 0.133 0.000 0.955 120 Q CA 0.874 56.751 55.803 0.125 0.000 0.870 120 Q CB 0.077 28.916 28.738 0.170 0.000 0.945 120 Q HN 0.187 nan 8.270 nan 0.000 0.461 121 A N 1.195 124.100 122.820 0.142 0.000 1.929 121 A HA -0.212 4.109 4.320 0.002 0.000 0.216 121 A C 1.876 179.522 177.584 0.103 0.000 1.176 121 A CA 1.363 53.483 52.037 0.137 0.000 0.628 121 A CB -0.340 18.759 19.000 0.165 0.000 0.816 121 A HN 0.387 nan 8.150 nan 0.000 0.444 122 E N 0.049 120.305 120.200 0.095 0.000 2.150 122 E HA -0.077 4.274 4.350 0.002 0.000 0.193 122 E C 1.915 178.548 176.600 0.054 0.000 0.985 122 E CA 0.839 57.284 56.400 0.075 0.000 0.814 122 E CB -0.228 29.514 29.700 0.070 0.000 0.752 122 E HN 0.525 nan 8.360 nan 0.000 0.466 123 A N 0.755 123.608 122.820 0.055 0.000 2.178 123 A HA -0.091 4.230 4.320 0.002 0.000 0.218 123 A C 1.863 179.466 177.584 0.031 0.000 1.157 123 A CA 0.855 52.915 52.037 0.039 0.000 0.689 123 A CB -0.233 18.794 19.000 0.044 0.000 0.787 123 A HN 0.156 nan 8.150 nan 0.000 0.465 124 R N -0.655 119.870 120.500 0.042 0.000 2.362 124 R HA 0.327 4.668 4.340 0.002 0.000 0.227 124 R C 0.548 176.865 176.300 0.027 0.000 0.905 124 R CA 0.318 56.437 56.100 0.030 0.000 1.067 124 R CB 0.171 30.495 30.300 0.040 0.000 1.078 124 R HN 0.385 nan 8.270 nan 0.000 0.516 125 A N 1.761 124.599 122.820 0.031 0.000 2.520 125 A HA 0.089 4.410 4.320 0.002 0.000 0.245 125 A C -0.107 177.483 177.584 0.009 0.000 1.072 125 A CA 0.513 52.567 52.037 0.028 0.000 0.761 125 A CB 0.271 19.290 19.000 0.032 0.000 1.004 125 A HN 0.219 nan 8.150 nan 0.000 0.499 126 Q N -0.156 119.649 119.800 0.009 0.000 2.501 126 Q HA 0.750 5.091 4.340 0.002 0.000 0.288 126 Q C -0.820 175.180 176.000 -0.001 0.000 1.051 126 Q CA -0.722 55.080 55.803 -0.003 0.000 0.788 126 Q CB 2.549 31.286 28.738 -0.002 0.000 1.469 126 Q HN 1.114 nan 8.270 nan 0.000 0.416 127 A N 0.824 123.638 122.820 -0.009 0.000 2.609 127 A HA 0.815 5.136 4.320 0.002 0.000 0.291 127 A C -1.509 176.071 177.584 -0.007 0.000 1.096 127 A CA -0.735 51.300 52.037 -0.004 0.000 0.684 127 A CB 1.590 20.581 19.000 -0.014 0.000 1.282 127 A HN 0.640 nan 8.150 nan 0.000 0.412 128 R N -0.033 120.466 120.500 -0.001 0.000 2.758 128 R HA 0.776 5.117 4.340 0.002 0.000 0.265 128 R C -0.608 175.689 176.300 -0.005 0.000 1.016 128 R CA -0.545 55.554 56.100 -0.003 0.000 1.040 128 R CB 1.431 31.732 30.300 0.002 0.000 1.152 128 R HN 0.746 nan 8.270 nan 0.000 0.503 129 Q N 0.936 120.732 119.800 -0.006 0.000 2.280 129 Q HA 0.197 4.538 4.340 0.002 0.000 0.259 129 Q C -1.707 174.290 176.000 -0.005 0.000 0.964 129 Q CA -0.593 55.206 55.803 -0.007 0.000 0.844 129 Q CB 1.723 30.453 28.738 -0.013 0.000 1.334 129 Q HN 0.413 nan 8.270 nan 0.000 0.423 130 K N 5.633 126.032 120.400 -0.002 0.000 2.316 130 K HA 0.375 4.696 4.320 0.002 0.000 0.267 130 K C -0.938 175.660 176.600 -0.002 0.000 1.025 130 K CA -0.550 55.736 56.287 -0.002 0.000 0.896 130 K CB 0.641 33.142 32.500 0.001 0.000 1.124 130 K HN 0.519 nan 8.250 nan 0.000 0.451 131 I N 4.758 125.326 120.570 -0.004 0.000 2.354 131 I HA 0.139 4.310 4.170 0.002 0.000 0.286 131 I C -0.015 176.100 176.117 -0.003 0.000 1.007 131 I CA -0.128 61.170 61.300 -0.004 0.000 1.167 131 I CB 0.830 38.826 38.000 -0.006 0.000 1.320 131 I HN 0.872 nan 8.210 nan 0.000 0.458 132 Q N 4.335 124.134 119.800 -0.002 0.000 2.463 132 Q HA -0.238 4.103 4.340 0.002 0.000 0.299 132 Q C 1.178 177.177 176.000 -0.001 0.000 1.353 132 Q CA 0.817 56.619 55.803 -0.002 0.000 0.828 132 Q CB -1.293 27.443 28.738 -0.002 0.000 1.157 132 Q HN 1.197 nan 8.270 nan 0.000 0.436 133 G N -0.265 108.534 108.800 -0.001 0.000 2.234 133 G HA2 -0.396 3.565 3.960 0.002 0.000 0.260 133 G HA3 -0.396 3.565 3.960 0.002 0.000 0.260 133 G C 0.126 175.026 174.900 -0.001 0.000 0.987 133 G CA 0.572 45.672 45.100 -0.000 0.000 0.625 133 G HN 0.325 nan 8.290 nan 0.000 0.532 134 K N 1.588 121.987 120.400 -0.002 0.000 2.262 134 K HA 0.503 4.823 4.320 0.002 0.000 0.282 134 K C -0.401 176.197 176.600 -0.003 0.000 1.066 134 K CA -0.140 56.145 56.287 -0.002 0.000 0.901 134 K CB 0.455 32.953 32.500 -0.003 0.000 1.089 134 K HN 0.087 nan 8.250 nan 0.000 0.476 135 T N 4.243 118.796 114.554 -0.003 0.000 2.799 135 T HA 0.352 4.703 4.350 0.002 0.000 0.286 135 T C -0.525 174.173 174.700 -0.005 0.000 0.973 135 T CA -0.600 61.498 62.100 -0.003 0.000 1.035 135 T CB 0.772 69.639 68.868 -0.001 0.000 0.932 135 T HN 0.426 nan 8.240 nan 0.000 0.469 136 R N 2.104 122.600 120.500 -0.006 0.000 2.637 136 R HA 0.586 4.927 4.340 0.002 0.000 0.291 136 R C -0.575 175.719 176.300 -0.009 0.000 0.963 136 R CA -0.689 55.406 56.100 -0.008 0.000 0.901 136 R CB 1.029 31.323 30.300 -0.011 0.000 1.160 136 R HN 0.585 nan 8.270 nan 0.000 0.457 137 I N 1.544 122.108 120.570 -0.010 0.000 2.312 137 I HA 0.268 4.439 4.170 0.002 0.000 0.290 137 I C 0.146 176.254 176.117 -0.014 0.000 1.008 137 I CA -0.349 60.945 61.300 -0.010 0.000 1.226 137 I CB 1.337 39.332 38.000 -0.008 0.000 1.371 137 I HN 0.461 nan 8.210 nan 0.000 0.468 138 E N 4.881 125.071 120.200 -0.017 0.000 2.166 138 E HA 0.326 4.677 4.350 0.002 0.000 0.275 138 E C -0.961 175.624 176.600 -0.024 0.000 0.941 138 E CA -0.581 55.805 56.400 -0.023 0.000 0.784 138 E CB 1.520 31.202 29.700 -0.031 0.000 1.115 138 E HN 0.440 nan 8.360 nan 0.000 0.399 139 T N 3.535 118.075 114.554 -0.023 0.000 2.739 139 T HA 0.058 4.409 4.350 0.002 0.000 0.298 139 T C 1.242 175.924 174.700 -0.030 0.000 0.929 139 T CA -0.121 61.967 62.100 -0.021 0.000 1.014 139 T CB 0.698 69.556 68.868 -0.016 0.000 0.914 139 T HN 0.622 nan 8.240 nan 0.000 0.509 140 T N 0.294 114.825 114.554 -0.038 0.000 2.942 140 T HA 0.167 4.518 4.350 0.002 0.000 0.265 140 T C 1.956 176.626 174.700 -0.050 0.000 1.062 140 T CA 0.596 62.659 62.100 -0.061 0.000 1.139 140 T CB -0.387 68.430 68.868 -0.086 0.000 0.883 140 T HN 0.878 nan 8.240 nan 0.000 0.468 141 G N 2.472 111.257 108.800 -0.025 0.000 2.179 141 G HA2 -0.266 3.695 3.960 0.002 0.000 0.257 141 G HA3 -0.266 3.695 3.960 0.002 0.000 0.257 141 G C -0.212 174.684 174.900 -0.007 0.000 1.010 141 G CA 0.297 45.392 45.100 -0.009 0.000 0.736 141 G HN 1.159 nan 8.290 nan 0.000 0.513 142 N N -1.208 117.484 118.700 -0.014 0.000 2.287 142 N HA 0.772 5.513 4.740 0.002 0.000 0.289 142 N C -0.721 174.814 175.510 0.041 0.000 1.066 142 N CA -1.139 51.910 53.050 -0.000 0.000 0.841 142 N CB 1.919 40.374 38.487 -0.052 0.000 1.599 142 N HN 0.194 nan 8.380 nan 0.000 0.476 143 L N 0.716 121.993 121.223 0.089 0.000 2.359 143 L HA 0.693 5.034 4.340 0.002 0.000 0.256 143 L C -1.076 175.905 176.870 0.185 0.000 1.026 143 L CA -1.424 53.501 54.840 0.142 0.000 0.828 143 L CB 2.513 44.654 42.059 0.136 0.000 1.406 143 L HN 0.375 nan 8.230 nan 0.000 0.413 144 V N 3.409 123.461 119.914 0.230 0.000 2.350 144 V HA 0.477 4.598 4.120 0.002 0.000 0.285 144 V C -0.504 175.780 176.094 0.317 0.000 1.014 144 V CA -0.401 62.048 62.300 0.248 0.000 0.831 144 V CB 1.508 33.467 31.823 0.226 0.000 1.000 144 V HN 0.324 nan 8.190 nan 0.000 0.433 145 I N 3.846 124.628 120.570 0.353 0.000 2.545 145 I HA 0.611 4.782 4.170 0.002 0.000 0.292 145 I C 0.586 176.917 176.117 0.358 0.000 1.040 145 I CA -0.626 60.878 61.300 0.341 0.000 1.068 145 I CB 1.814 39.941 38.000 0.213 0.000 1.251 145 I HN 0.629 nan 8.210 nan 0.000 0.424 146 G N 5.491 114.435 108.800 0.239 0.000 2.415 146 G HA2 0.527 4.488 3.960 0.002 0.000 0.317 146 G HA3 0.527 4.488 3.960 0.002 0.000 0.317 146 G C -0.424 174.086 174.900 -0.650 0.000 1.152 146 G CA -0.570 44.321 45.100 -0.349 0.000 0.956 146 G HN 0.513 nan 8.290 nan 0.000 0.458 147 K N 1.952 121.844 120.400 -0.847 0.000 2.213 147 K HA 0.455 4.776 4.320 0.002 0.000 0.270 147 K C -1.314 174.700 176.600 -0.977 0.000 1.002 147 K CA -0.348 55.559 56.287 -0.633 0.000 0.868 147 K CB 1.745 34.042 32.500 -0.338 0.000 1.093 147 K HN 0.402 nan 8.250 nan 0.000 0.454 148 F N 1.960 121.828 119.950 -0.136 0.000 2.496 148 F HA 0.350 4.877 4.527 0.001 0.000 0.341 148 F C 0.316 175.941 175.800 -0.292 0.000 1.134 148 F CA -0.935 56.928 58.000 -0.229 0.000 0.968 148 F CB 1.416 40.359 39.000 -0.095 0.000 1.205 148 F HN 0.282 nan 8.300 nan 0.000 0.436 149 R N 3.609 123.946 120.500 -0.272 0.000 2.308 149 R HA 0.358 4.699 4.340 0.002 0.000 0.305 149 R C -0.891 175.049 176.300 -0.601 0.000 1.053 149 R CA -0.267 55.649 56.100 -0.306 0.000 0.957 149 R CB 0.437 30.627 30.300 -0.183 0.000 1.022 149 R HN 0.660 nan 8.270 nan 0.000 0.461 150 H N 2.333 121.204 119.070 -0.331 0.000 2.834 150 H HA 0.210 4.767 4.556 0.001 0.000 0.369 150 H C -0.228 174.914 175.328 -0.310 0.000 1.174 150 H CA -0.612 55.227 56.048 -0.348 0.000 1.165 150 H CB 2.239 31.713 29.762 -0.479 0.000 1.820 150 H HN 0.695 nan 8.280 nan 0.000 0.558 151 E N 0.211 120.441 120.200 0.050 0.000 2.601 151 E HA 0.092 4.443 4.350 0.002 0.000 0.219 151 E C -0.093 176.630 176.600 0.205 0.000 0.964 151 E CA -0.015 56.439 56.400 0.090 0.000 1.050 151 E CB 1.257 31.016 29.700 0.099 0.000 1.068 151 E HN 0.571 nan 8.360 nan 0.000 0.496 152 T N -0.825 113.900 114.554 0.285 0.000 2.907 152 T HA 0.497 4.848 4.350 0.002 0.000 0.292 152 T C 0.166 175.011 174.700 0.242 0.000 1.043 152 T CA -0.774 61.499 62.100 0.288 0.000 1.003 152 T CB 2.014 71.075 68.868 0.322 0.000 1.084 152 T HN -0.005 nan 8.240 nan 0.000 0.483 153 S N 1.591 117.374 115.700 0.140 0.000 2.681 153 S HA 0.412 4.883 4.470 0.002 0.000 0.270 153 S C 1.136 175.776 174.600 0.067 0.000 1.209 153 S CA -1.021 57.205 58.200 0.043 0.000 0.988 153 S CB 0.817 64.014 63.200 -0.004 0.000 1.006 153 S HN 0.650 nan 8.310 nan 0.000 0.558 154 R N 0.552 121.066 120.500 0.023 0.000 2.293 154 R HA 0.104 4.444 4.340 0.002 0.000 0.219 154 R C 0.599 176.924 176.300 0.041 0.000 1.091 154 R CA 0.703 56.820 56.100 0.028 0.000 1.004 154 R CB -0.686 29.614 30.300 -0.001 0.000 0.865 154 R HN 0.667 nan 8.270 nan 0.000 0.469 155 E N 0.347 120.578 120.200 0.053 0.000 2.501 155 E HA 0.105 4.456 4.350 0.002 0.000 0.200 155 E C -0.101 176.573 176.600 0.123 0.000 1.016 155 E CA -0.271 56.169 56.400 0.068 0.000 0.921 155 E CB 0.387 30.116 29.700 0.049 0.000 1.034 155 E HN -0.027 nan 8.360 nan 0.000 0.468 156 R N 0.915 121.510 120.500 0.158 0.000 3.878 156 R HA -0.127 4.214 4.340 0.002 0.000 0.330 156 R C -0.454 176.118 176.300 0.454 0.000 1.186 156 R CA 0.494 56.754 56.100 0.267 0.000 0.885 156 R CB -2.439 27.986 30.300 0.208 0.000 1.377 156 R HN 0.202 nan 8.270 nan 0.000 0.523 157 D N 0.748 121.315 120.400 0.279 0.000 2.312 157 D HA 0.301 4.942 4.640 0.002 0.000 0.248 157 D C -2.164 174.072 176.300 -0.108 0.000 1.086 157 D CA -1.731 52.368 54.000 0.165 0.000 0.948 157 D CB 0.794 41.650 40.800 0.093 0.000 1.162 157 D HN -0.139 nan 8.370 nan 0.000 0.446 158 P HA 0.097 nan 4.420 nan 0.000 0.267 158 P C -0.723 176.353 177.300 -0.373 0.000 1.205 158 P CA 0.254 62.799 63.100 -0.925 0.000 0.765 158 P CB 0.445 31.354 31.700 -1.318 0.000 0.828 159 Q N 3.292 122.988 119.800 -0.174 0.000 3.345 159 Q HA 0.313 4.654 4.340 0.002 0.000 0.204 159 Q C -1.951 174.104 176.000 0.091 0.000 0.847 159 Q CA -0.436 55.331 55.803 -0.060 0.000 0.780 159 Q CB -0.046 28.670 28.738 -0.037 0.000 1.426 159 Q HN 0.198 nan 8.270 nan 0.000 0.460 160 L N 5.928 127.116 121.223 -0.060 0.000 2.456 160 L HA 0.473 4.814 4.340 0.002 0.000 0.277 160 L C -1.044 175.749 176.870 -0.128 0.000 1.124 160 L CA 0.590 55.334 54.840 -0.160 0.000 0.880 160 L CB -0.061 41.809 42.059 -0.314 0.000 1.192 160 L HN 0.697 nan 8.230 nan 0.000 0.463 161 H N 1.557 120.483 119.070 -0.239 0.000 3.046 161 H HA 0.583 5.140 4.556 0.001 0.000 0.361 161 H C -1.375 173.931 175.328 -0.036 0.000 1.235 161 H CA -0.934 55.032 56.048 -0.137 0.000 1.146 161 H CB 1.197 30.864 29.762 -0.158 0.000 1.859 161 H HN 0.377 nan 8.280 nan 0.000 0.548 162 T N 2.115 116.718 114.554 0.082 0.000 2.848 162 T HA 0.223 4.574 4.350 0.002 0.000 0.285 162 T C -0.637 174.065 174.700 0.003 0.000 0.995 162 T CA -0.654 61.465 62.100 0.031 0.000 0.970 162 T CB 0.890 69.829 68.868 0.118 0.000 0.976 162 T HN 0.484 nan 8.240 nan 0.000 0.441 163 H N 2.084 121.205 119.070 0.085 0.000 2.741 163 H HA 0.475 5.031 4.556 0.002 0.000 0.282 163 H C -0.055 175.376 175.328 0.172 0.000 1.122 163 H CA -0.405 55.661 56.048 0.031 0.000 1.293 163 H CB 0.729 30.273 29.762 -0.363 0.000 1.415 163 H HN 0.705 nan 8.280 nan 0.000 0.472 164 A N 5.055 128.058 122.820 0.305 0.000 2.506 164 A HA 0.295 4.616 4.320 0.002 0.000 0.320 164 A C 0.236 178.015 177.584 0.324 0.000 1.424 164 A CA -0.606 51.593 52.037 0.270 0.000 1.044 164 A CB -0.126 19.079 19.000 0.341 0.000 1.140 164 A HN 0.438 nan 8.150 nan 0.000 0.538 165 V N 4.894 125.047 119.914 0.399 0.000 2.356 165 V HA 0.102 4.223 4.120 0.002 0.000 0.258 165 V C -0.188 176.153 176.094 0.410 0.000 1.065 165 V CA -0.069 62.520 62.300 0.482 0.000 0.935 165 V CB -0.011 32.276 31.823 0.773 0.000 1.061 165 V HN 0.669 nan 8.190 nan 0.000 0.484 166 I N 6.412 127.169 120.570 0.311 0.000 2.363 166 I HA 0.207 4.378 4.170 0.002 0.000 0.292 166 I C 0.287 176.552 176.117 0.246 0.000 1.075 166 I CA 0.257 61.715 61.300 0.263 0.000 1.333 166 I CB 0.612 38.733 38.000 0.203 0.000 1.415 166 I HN 0.390 nan 8.210 nan 0.000 0.502 167 L N 6.300 127.681 121.223 0.264 0.000 2.461 167 L HA 0.156 4.497 4.340 0.002 0.000 0.272 167 L C 1.056 178.022 176.870 0.159 0.000 1.197 167 L CA 0.398 55.356 54.840 0.196 0.000 0.836 167 L CB -0.001 42.176 42.059 0.198 0.000 1.105 167 L HN 0.668 nan 8.230 nan 0.000 0.477 171 K N 4.019 123.887 120.400 -0.887 0.000 2.211 171 K HA 0.494 4.815 4.320 0.002 0.000 0.275 171 K C 0.253 176.546 176.600 -0.512 0.000 1.024 171 K CA -0.661 54.953 56.287 -1.120 0.000 0.887 171 K CB 0.681 32.185 32.500 -1.661 0.000 1.084 171 K HN 0.586 nan 8.250 nan 0.000 0.463 172 R N 1.453 121.745 120.500 -0.346 0.000 2.649 172 R HA 0.044 4.385 4.340 0.002 0.000 0.270 172 R C 1.305 177.501 176.300 -0.174 0.000 1.105 172 R CA -0.360 55.622 56.100 -0.196 0.000 1.193 172 R CB 0.485 30.712 30.300 -0.122 0.000 1.120 172 R HN 0.656 nan 8.270 nan 0.000 0.561 173 S N 0.964 116.595 115.700 -0.115 0.000 2.400 173 S HA -0.142 4.329 4.470 0.002 0.000 0.232 173 S C 1.048 175.600 174.600 -0.080 0.000 1.025 173 S CA 1.904 60.050 58.200 -0.089 0.000 0.993 173 S CB -0.287 62.876 63.200 -0.062 0.000 0.808 173 S HN 0.698 nan 8.310 nan 0.000 0.478 174 D N -0.364 119.991 120.400 -0.076 0.000 2.323 174 D HA 0.179 4.820 4.640 0.002 0.000 0.239 174 D C 1.162 177.422 176.300 -0.067 0.000 1.129 174 D CA 0.767 54.732 54.000 -0.058 0.000 0.865 174 D CB -0.866 39.908 40.800 -0.044 0.000 0.913 174 D HN 0.411 nan 8.370 nan 0.000 0.517 175 G N -0.026 108.712 108.800 -0.104 0.000 2.168 175 G HA2 -0.348 3.613 3.960 0.002 0.000 0.263 175 G HA3 -0.348 3.613 3.960 0.002 0.000 0.263 175 G C 0.150 174.983 174.900 -0.113 0.000 0.977 175 G CA 0.433 45.464 45.100 -0.115 0.000 0.659 175 G HN 0.589 nan 8.290 nan 0.000 0.533 176 Q N -0.889 118.844 119.800 -0.112 0.000 2.230 176 Q HA 0.611 4.952 4.340 0.002 0.000 0.248 176 Q C -0.490 175.456 176.000 -0.091 0.000 0.915 176 Q CA -0.629 55.153 55.803 -0.034 0.000 0.900 176 Q CB 0.469 29.201 28.738 -0.010 0.000 1.229 176 Q HN 0.322 nan 8.270 nan 0.000 0.439 177 W N 2.933 124.234 121.300 0.001 0.000 2.469 177 W HA 0.623 5.284 4.660 0.001 0.000 0.320 177 W C -0.108 176.420 176.519 0.016 0.000 1.086 177 W CA -0.274 57.081 57.345 0.017 0.000 1.211 177 W CB 1.313 30.795 29.460 0.036 0.000 1.298 177 W HN 0.529 nan 8.180 nan 0.000 0.525 178 R N 1.330 121.969 120.500 0.232 0.000 2.795 178 R HA 0.726 5.067 4.340 0.002 0.000 0.268 178 R C -0.544 175.842 176.300 0.143 0.000 1.041 178 R CA -1.057 55.133 56.100 0.150 0.000 0.927 178 R CB 0.987 31.332 30.300 0.074 0.000 1.235 178 R HN 0.492 nan 8.270 nan 0.000 0.463 179 A N 0.966 123.846 122.820 0.100 0.000 2.466 179 A HA 0.299 4.620 4.320 0.002 0.000 0.238 179 A C -0.569 177.060 177.584 0.075 0.000 1.074 179 A CA -0.046 52.044 52.037 0.087 0.000 0.774 179 A CB 0.015 19.051 19.000 0.061 0.000 1.015 179 A HN 0.560 nan 8.150 nan 0.000 0.498 180 L N 1.145 122.415 121.223 0.078 0.000 2.349 180 L HA 0.367 4.708 4.340 0.002 0.000 0.275 180 L C 0.565 177.460 176.870 0.041 0.000 1.115 180 L CA 0.044 54.922 54.840 0.062 0.000 0.820 180 L CB 0.718 42.824 42.059 0.077 0.000 1.135 180 L HN 0.659 nan 8.230 nan 0.000 0.445 181 K N 3.432 123.849 120.400 0.028 0.000 2.250 181 K HA 0.129 4.450 4.320 0.002 0.000 0.280 181 K C 0.582 177.191 176.600 0.014 0.000 1.098 181 K CA -0.228 56.069 56.287 0.017 0.000 0.916 181 K CB 0.223 32.729 32.500 0.009 0.000 1.209 181 K HN 0.828 nan 8.250 nan 0.000 0.461 182 N N 2.888 121.595 118.700 0.011 0.000 2.521 182 N HA -0.141 4.600 4.740 0.002 0.000 0.188 182 N C 0.166 175.664 175.510 -0.020 0.000 1.146 182 N CA 0.657 53.707 53.050 0.001 0.000 0.893 182 N CB 0.160 38.644 38.487 -0.005 0.000 0.975 182 N HN 0.529 nan 8.380 nan 0.000 0.451 183 D N 1.291 121.681 120.400 -0.017 0.000 2.230 183 D HA -0.223 4.418 4.640 0.002 0.000 0.189 183 D C 1.668 177.954 176.300 -0.023 0.000 1.006 183 D CA 1.652 55.638 54.000 -0.023 0.000 0.853 183 D CB -0.233 40.560 40.800 -0.012 0.000 0.959 183 D HN 0.289 nan 8.370 nan 0.000 0.449 184 E N -0.111 120.083 120.200 -0.011 0.000 2.118 184 E HA -0.143 4.208 4.350 0.002 0.000 0.195 184 E C 2.491 179.094 176.600 0.005 0.000 0.992 184 E CA 0.543 56.940 56.400 -0.005 0.000 0.804 184 E CB -0.238 29.461 29.700 -0.001 0.000 0.741 184 E HN 0.442 nan 8.360 nan 0.000 0.458 185 I N 0.208 120.782 120.570 0.007 0.000 2.193 185 I HA -0.218 3.953 4.170 0.002 0.000 0.240 185 I C 2.475 178.582 176.117 -0.018 0.000 1.084 185 I CA 0.581 61.894 61.300 0.021 0.000 1.365 185 I CB -0.369 37.652 38.000 0.034 0.000 1.064 185 I HN -0.083 nan 8.210 nan 0.000 0.410 186 V N 1.199 121.053 119.914 -0.099 0.000 2.252 186 V HA -0.329 3.792 4.120 0.002 0.000 0.249 186 V C 2.323 178.342 176.094 -0.125 0.000 1.056 186 V CA 2.000 64.142 62.300 -0.263 0.000 1.022 186 V CB -0.764 30.850 31.823 -0.350 0.000 0.641 186 V HN 0.394 nan 8.190 nan 0.000 0.445 187 K N 0.148 120.517 120.400 -0.051 0.000 2.362 187 K HA 0.010 4.331 4.320 0.002 0.000 0.200 187 K C 1.652 178.278 176.600 0.045 0.000 1.046 187 K CA 1.099 57.390 56.287 0.006 0.000 0.952 187 K CB -0.206 32.294 32.500 -0.000 0.000 0.753 187 K HN 0.498 nan 8.250 nan 0.000 0.466 188 A N 0.612 123.466 122.820 0.055 0.000 2.379 188 A HA 0.076 4.397 4.320 0.002 0.000 0.236 188 A C 1.521 179.205 177.584 0.166 0.000 1.272 188 A CA 0.031 52.137 52.037 0.116 0.000 0.886 188 A CB -0.219 18.847 19.000 0.110 0.000 0.962 188 A HN 0.071 nan 8.150 nan 0.000 0.504 189 T N 0.419 115.054 114.554 0.134 0.000 2.684 189 T HA -0.206 4.145 4.350 0.002 0.000 0.267 189 T C 2.138 176.904 174.700 0.110 0.000 1.036 189 T CA 1.977 64.159 62.100 0.137 0.000 1.148 189 T CB -0.188 68.826 68.868 0.244 0.000 0.863 189 T HN 0.653 nan 8.240 nan 0.000 0.436 190 R N 0.311 120.884 120.500 0.122 0.000 2.083 190 R HA -0.127 4.214 4.340 0.002 0.000 0.237 190 R C 2.162 178.542 176.300 0.132 0.000 1.137 190 R CA 1.636 57.799 56.100 0.105 0.000 0.951 190 R CB -1.090 29.273 30.300 0.106 0.000 0.851 190 R HN 0.522 nan 8.270 nan 0.000 0.434 191 Y N 0.523 120.860 120.300 0.061 0.000 2.181 191 Y HA -0.100 4.451 4.550 0.002 0.000 0.288 191 Y C 1.709 177.664 175.900 0.093 0.000 1.146 191 Y CA 1.910 60.052 58.100 0.069 0.000 1.164 191 Y CB -0.133 38.362 38.460 0.057 0.000 0.982 191 Y HN 0.089 nan 8.280 nan 0.000 0.515 192 L N -0.664 120.631 121.223 0.119 0.000 2.141 192 L HA -0.103 4.238 4.340 0.002 0.000 0.209 192 L C 2.658 179.577 176.870 0.082 0.000 1.094 192 L CA 1.050 55.938 54.840 0.079 0.000 0.763 192 L CB -1.036 41.127 42.059 0.174 0.000 0.908 192 L HN 0.389 nan 8.230 nan 0.000 0.437 193 G N -0.373 108.460 108.800 0.055 0.000 2.422 193 G HA2 -0.194 3.767 3.960 0.002 0.000 0.218 193 G HA3 -0.194 3.767 3.960 0.002 0.000 0.218 193 G C 1.758 176.741 174.900 0.138 0.000 1.140 193 G CA 0.730 45.886 45.100 0.092 0.000 0.775 193 G HN 0.448 nan 8.290 nan 0.000 0.545 194 A N 0.119 122.952 122.820 0.021 0.000 1.968 194 A HA 0.177 4.498 4.320 0.002 0.000 0.217 194 A C 2.539 180.099 177.584 -0.040 0.000 1.169 194 A CA 1.520 53.553 52.037 -0.007 0.000 0.638 194 A CB -0.361 18.591 19.000 -0.080 0.000 0.812 194 A HN 0.224 nan 8.150 nan 0.000 0.446 195 V N -1.269 118.569 119.914 -0.127 0.000 2.358 195 V HA -0.256 3.864 4.120 0.002 0.000 0.246 195 V C 2.343 178.479 176.094 0.070 0.000 1.047 195 V CA 1.974 64.221 62.300 -0.088 0.000 1.035 195 V CB -1.056 30.696 31.823 -0.119 0.000 0.658 195 V HN 0.741 nan 8.190 nan 0.000 0.452 196 Y N 1.391 121.736 120.300 0.074 0.000 2.145 196 Y HA -0.243 4.308 4.550 0.001 0.000 0.286 196 Y C 2.468 178.451 175.900 0.138 0.000 1.145 196 Y CA 2.156 60.334 58.100 0.129 0.000 1.148 196 Y CB -0.580 38.061 38.460 0.302 0.000 0.981 196 Y HN 0.272 nan 8.280 nan 0.000 0.507 197 N N -0.105 118.667 118.700 0.120 0.000 2.069 197 N HA -0.262 4.478 4.740 0.002 0.000 0.191 197 N C 1.995 177.581 175.510 0.127 0.000 1.031 197 N CA 1.240 54.375 53.050 0.142 0.000 0.852 197 N CB -0.293 38.347 38.487 0.254 0.000 1.018 197 N HN 0.521 nan 8.380 nan 0.000 0.423 198 A N 1.584 124.445 122.820 0.068 0.000 1.858 198 A HA -0.156 4.165 4.320 0.002 0.000 0.216 198 A C 2.026 179.611 177.584 0.003 0.000 1.190 198 A CA 1.290 53.345 52.037 0.030 0.000 0.617 198 A CB -0.527 18.468 19.000 -0.007 0.000 0.827 198 A HN 0.338 nan 8.150 nan 0.000 0.443 199 E N -0.486 119.696 120.200 -0.029 0.000 2.077 199 E HA -0.191 4.160 4.350 0.002 0.000 0.193 199 E C 2.010 178.591 176.600 -0.032 0.000 0.989 199 E CA 1.298 57.686 56.400 -0.020 0.000 0.800 199 E CB -0.572 29.101 29.700 -0.045 0.000 0.746 199 E HN 0.515 nan 8.360 nan 0.000 0.452 200 L N 1.116 122.250 121.223 -0.148 0.000 1.994 200 L HA -0.110 4.231 4.340 0.002 0.000 0.208 200 L C 2.279 179.145 176.870 -0.007 0.000 1.071 200 L CA 2.246 57.012 54.840 -0.124 0.000 0.745 200 L CB -0.889 41.006 42.059 -0.273 0.000 0.892 200 L HN 0.047 nan 8.230 nan 0.000 0.431 201 A N -1.336 121.455 122.820 -0.049 0.000 1.908 201 A HA -0.336 3.985 4.320 0.002 0.000 0.218 201 A C 2.308 179.829 177.584 -0.106 0.000 1.181 201 A CA 2.006 53.857 52.037 -0.311 0.000 0.627 201 A CB -1.150 17.541 19.000 -0.515 0.000 0.818 201 A HN 0.760 nan 8.150 nan 0.000 0.445 202 H N -0.181 118.826 119.070 -0.104 0.000 2.321 202 H HA -0.084 4.473 4.556 0.002 0.000 0.300 202 H C 1.966 177.271 175.328 -0.038 0.000 1.087 202 H CA 1.935 57.946 56.048 -0.062 0.000 1.319 202 H CB 0.015 29.747 29.762 -0.049 0.000 1.379 202 H HN 0.399 nan 8.280 nan 0.000 0.501 203 E N 0.375 120.530 120.200 -0.074 0.000 2.110 203 E HA -0.124 4.227 4.350 0.002 0.000 0.193 203 E C 2.595 179.161 176.600 -0.057 0.000 0.988 203 E CA 0.889 57.229 56.400 -0.100 0.000 0.804 203 E CB -0.257 29.429 29.700 -0.023 0.000 0.745 203 E HN 0.530 nan 8.360 nan 0.000 0.458 204 L N 0.533 121.753 121.223 -0.005 0.000 2.093 204 L HA -0.184 4.157 4.340 0.002 0.000 0.208 204 L C 2.575 179.510 176.870 0.109 0.000 1.085 204 L CA 1.076 55.977 54.840 0.102 0.000 0.755 204 L CB -0.341 41.768 42.059 0.085 0.000 0.904 204 L HN 0.106 nan 8.230 nan 0.000 0.435 205 Q N -0.160 119.629 119.800 -0.018 0.000 2.167 205 Q HA -0.193 4.148 4.340 0.002 0.000 0.202 205 Q C 2.099 178.047 176.000 -0.087 0.000 0.970 205 Q CA 1.106 56.887 55.803 -0.038 0.000 0.855 205 Q CB 0.041 28.743 28.738 -0.060 0.000 0.911 205 Q HN 0.369 nan 8.270 nan 0.000 0.438 206 K N 0.334 120.644 120.400 -0.149 0.000 2.283 206 K HA -0.059 4.262 4.320 0.002 0.000 0.202 206 K C 1.499 178.039 176.600 -0.101 0.000 1.048 206 K CA 0.651 56.846 56.287 -0.154 0.000 0.948 206 K CB 0.149 32.526 32.500 -0.205 0.000 0.742 206 K HN 0.239 nan 8.250 nan 0.000 0.458 207 L N -0.699 120.485 121.223 -0.065 0.000 2.591 207 L HA 0.111 4.452 4.340 0.002 0.000 0.228 207 L C 0.980 177.681 176.870 -0.283 0.000 1.133 207 L CA 0.341 55.120 54.840 -0.102 0.000 0.880 207 L CB 0.244 42.334 42.059 0.053 0.000 1.033 207 L HN 0.340 nan 8.230 nan 0.000 0.450 208 G N -0.815 107.853 108.800 -0.220 0.000 2.130 208 G HA2 -0.284 3.677 3.960 0.002 0.000 0.216 208 G HA3 -0.284 3.677 3.960 0.002 0.000 0.216 208 G C -0.186 174.523 174.900 -0.319 0.000 0.999 208 G CA -0.512 44.430 45.100 -0.264 0.000 0.686 208 G HN 0.270 nan 8.290 nan 0.000 0.515 209 Y N 0.069 120.358 120.300 -0.019 0.000 2.352 209 Y HA 0.626 5.176 4.550 0.001 0.000 0.326 209 Y C 0.745 176.652 175.900 0.012 0.000 1.166 209 Y CA -0.563 57.546 58.100 0.014 0.000 1.182 209 Y CB 1.273 39.772 38.460 0.065 0.000 1.216 209 Y HN 0.235 nan 8.280 nan 0.000 0.474 210 Q N 2.848 122.775 119.800 0.210 0.000 2.245 210 Q HA 0.592 4.933 4.340 0.002 0.000 0.256 210 Q C -1.633 174.446 176.000 0.131 0.000 0.942 210 Q CA -0.647 55.234 55.803 0.129 0.000 0.896 210 Q CB 1.004 29.805 28.738 0.104 0.000 1.272 210 Q HN 0.663 nan 8.270 nan 0.000 0.442 211 L N 2.853 124.111 121.223 0.057 0.000 2.334 211 L HA 0.624 4.965 4.340 0.002 0.000 0.273 211 L C -0.266 176.609 176.870 0.008 0.000 1.013 211 L CA -0.849 53.973 54.840 -0.031 0.000 0.816 211 L CB 1.778 43.640 42.059 -0.329 0.000 1.278 211 L HN 0.567 nan 8.230 nan 0.000 0.431 212 R N 1.839 122.327 120.500 -0.020 0.000 2.337 212 R HA 0.405 4.746 4.340 0.002 0.000 0.319 212 R C -1.520 174.772 176.300 -0.012 0.000 0.954 212 R CA -0.490 55.636 56.100 0.043 0.000 0.840 212 R CB 0.795 31.122 30.300 0.045 0.000 1.164 212 R HN 0.432 nan 8.270 nan 0.000 0.472 213 Y N 1.004 121.368 120.300 0.107 0.000 2.307 213 Y HA 0.393 4.944 4.550 0.002 0.000 0.324 213 Y C 1.461 177.409 175.900 0.079 0.000 1.238 213 Y CA 0.005 58.178 58.100 0.120 0.000 1.280 213 Y CB 1.961 40.476 38.460 0.092 0.000 1.248 213 Y HN 0.786 nan 8.280 nan 0.000 0.508 214 G N 1.592 110.518 108.800 0.210 0.000 4.100 214 G HA2 0.176 4.137 3.960 0.002 0.000 0.294 214 G HA3 0.176 4.137 3.960 0.002 0.000 0.294 214 G C -0.683 174.281 174.900 0.107 0.000 1.040 214 G CA -0.599 44.576 45.100 0.124 0.000 0.829 214 G HN 0.437 nan 8.290 nan 0.000 0.505 215 K N 0.911 121.389 120.400 0.131 0.000 3.898 215 K HA -0.139 4.182 4.320 0.002 0.000 0.282 215 K C -0.241 176.407 176.600 0.079 0.000 1.014 215 K CA 1.330 57.672 56.287 0.092 0.000 0.848 215 K CB -1.503 31.035 32.500 0.063 0.000 1.469 215 K HN 0.693 nan 8.250 nan 0.000 0.446 216 D N -2.242 118.217 120.400 0.098 0.000 2.301 216 D HA 0.151 4.792 4.640 0.002 0.000 0.532 216 D C 0.955 177.317 176.300 0.103 0.000 0.978 216 D CA 0.246 54.293 54.000 0.079 0.000 1.078 216 D CB 0.014 40.850 40.800 0.061 0.000 1.478 216 D HN 0.402 nan 8.370 nan 0.000 0.425 217 G N 0.256 109.150 108.800 0.158 0.000 2.218 217 G HA2 -0.257 3.704 3.960 0.002 0.000 0.216 217 G HA3 -0.257 3.704 3.960 0.002 0.000 0.216 217 G C -0.058 175.022 174.900 0.300 0.000 0.994 217 G CA -0.184 45.042 45.100 0.211 0.000 0.637 217 G HN 0.351 nan 8.290 nan 0.000 0.505 218 N N 0.040 118.860 118.700 0.199 0.000 2.445 218 N HA 0.689 5.430 4.740 0.002 0.000 0.264 218 N C -0.274 175.293 175.510 0.096 0.000 1.227 218 N CA 0.382 53.491 53.050 0.098 0.000 0.963 218 N CB 0.527 39.006 38.487 -0.012 0.000 1.188 218 N HN 0.597 nan 8.380 nan 0.000 0.491 219 F N -2.018 117.824 119.950 -0.179 0.000 2.686 219 F HA 0.633 5.160 4.527 0.001 0.000 0.311 219 F C -1.550 174.105 175.800 -0.242 0.000 1.128 219 F CA -1.007 56.764 58.000 -0.382 0.000 0.946 219 F CB 1.639 40.104 39.000 -0.892 0.000 1.336 219 F HN 0.195 nan 8.300 nan 0.000 0.457 220 D N 1.006 121.389 120.400 -0.029 0.000 2.570 220 D HA 0.417 5.058 4.640 0.002 0.000 0.244 220 D C -1.105 175.223 176.300 0.046 0.000 1.178 220 D CA -0.455 53.501 54.000 -0.075 0.000 0.881 220 D CB 3.018 43.748 40.800 -0.117 0.000 1.453 220 D HN 0.634 nan 8.370 nan 0.000 0.447 221 L N 1.624 122.829 121.223 -0.030 0.000 2.462 221 L HA 0.148 4.489 4.340 0.002 0.000 0.272 221 L C 1.738 178.583 176.870 -0.042 0.000 1.166 221 L CA -0.222 54.606 54.840 -0.020 0.000 0.880 221 L CB 0.707 42.664 42.059 -0.170 0.000 1.142 221 L HN 0.550 nan 8.230 nan 0.000 0.473 222 A N 3.091 125.971 122.820 0.100 0.000 2.024 222 A HA -0.200 4.121 4.320 0.002 0.000 0.220 222 A C 1.838 179.482 177.584 0.100 0.000 1.164 222 A CA 1.568 53.664 52.037 0.097 0.000 0.643 222 A CB -0.739 18.340 19.000 0.130 0.000 0.806 222 A HN 0.938 nan 8.150 nan 0.000 0.451 223 H N -1.664 117.429 119.070 0.039 0.000 2.539 223 H HA 0.371 4.927 4.556 0.001 0.000 0.267 223 H C 0.020 175.334 175.328 -0.024 0.000 0.982 223 H CA -0.186 55.873 56.048 0.018 0.000 1.146 223 H CB -0.501 29.287 29.762 0.044 0.000 1.382 223 H HN 0.417 nan 8.280 nan 0.000 0.577 224 I N 3.337 123.727 120.570 -0.300 0.000 2.410 224 I HA 0.096 4.267 4.170 0.002 0.000 0.286 224 I C -0.514 175.523 176.117 -0.133 0.000 1.009 224 I CA -1.095 60.054 61.300 -0.252 0.000 1.111 224 I CB 1.695 39.492 38.000 -0.338 0.000 1.262 224 I HN 0.071 nan 8.210 nan 0.000 0.443 225 D N 4.903 125.252 120.400 -0.084 0.000 2.411 225 D HA 0.127 4.768 4.640 0.002 0.000 0.251 225 D C 1.140 177.415 176.300 -0.042 0.000 1.201 225 D CA -0.611 53.360 54.000 -0.049 0.000 0.996 225 D CB 0.865 41.647 40.800 -0.030 0.000 1.101 225 D HN 0.344 nan 8.370 nan 0.000 0.504 226 R N -0.401 120.082 120.500 -0.028 0.000 2.091 226 R HA -0.176 4.165 4.340 0.002 0.000 0.238 226 R C 1.835 178.126 176.300 -0.016 0.000 1.136 226 R CA 1.790 57.877 56.100 -0.022 0.000 0.959 226 R CB -0.715 29.577 30.300 -0.014 0.000 0.856 226 R HN 0.500 nan 8.270 nan 0.000 0.437 227 Q N 0.419 120.209 119.800 -0.017 0.000 2.124 227 Q HA -0.159 4.182 4.340 0.002 0.000 0.202 227 Q C 2.088 178.079 176.000 -0.016 0.000 0.977 227 Q CA 1.800 57.593 55.803 -0.017 0.000 0.850 227 Q CB -0.180 28.547 28.738 -0.019 0.000 0.901 227 Q HN 0.624 nan 8.270 nan 0.000 0.429 228 Q N -0.320 119.474 119.800 -0.011 0.000 2.119 228 Q HA -0.069 4.272 4.340 0.002 0.000 0.201 228 Q C 2.055 178.105 176.000 0.084 0.000 0.972 228 Q CA 0.589 56.405 55.803 0.021 0.000 0.847 228 Q CB 0.052 28.786 28.738 -0.007 0.000 0.903 228 Q HN 0.262 nan 8.270 nan 0.000 0.433 229 I N 1.535 122.125 120.570 0.034 0.000 2.142 229 I HA -0.240 3.931 4.170 0.002 0.000 0.240 229 I C 2.018 178.167 176.117 0.052 0.000 1.078 229 I CA 1.628 62.950 61.300 0.038 0.000 1.343 229 I CB -1.052 36.936 38.000 -0.020 0.000 1.046 229 I HN 0.301 nan 8.210 nan 0.000 0.405 230 E N 0.454 120.663 120.200 0.014 0.000 2.153 230 E HA -0.157 4.194 4.350 0.002 0.000 0.194 230 E C 2.188 178.776 176.600 -0.019 0.000 0.988 230 E CA 1.076 57.475 56.400 -0.001 0.000 0.811 230 E CB -0.382 29.311 29.700 -0.011 0.000 0.746 230 E HN 0.572 nan 8.360 nan 0.000 0.466 231 G N 0.016 108.789 108.800 -0.045 0.000 2.498 231 G HA2 -0.188 3.773 3.960 0.002 0.000 0.219 231 G HA3 -0.188 3.773 3.960 0.002 0.000 0.219 231 G C 0.853 175.573 174.900 -0.300 0.000 1.119 231 G CA 0.235 45.231 45.100 -0.172 0.000 0.766 231 G HN 0.169 nan 8.290 nan 0.000 0.552 232 F N 0.401 120.319 119.950 -0.052 0.000 2.764 232 F HA 0.347 4.875 4.527 0.001 0.000 0.310 232 F C 0.706 176.456 175.800 -0.084 0.000 1.124 232 F CA -0.337 57.616 58.000 -0.078 0.000 1.252 232 F CB 1.200 40.122 39.000 -0.130 0.000 1.010 232 F HN -0.093 nan 8.300 nan 0.000 0.518 233 S N 0.158 115.897 115.700 0.064 0.000 2.139 233 S HA 0.171 4.642 4.470 0.002 0.000 0.183 233 S C 1.132 175.734 174.600 0.003 0.000 1.473 233 S CA -0.542 57.670 58.200 0.021 0.000 1.263 233 S CB 0.271 63.473 63.200 0.003 0.000 1.170 233 S HN 0.241 nan 8.310 nan 0.000 0.430 234 K N 1.386 121.792 120.400 0.009 0.000 2.063 234 K HA -0.025 4.296 4.320 0.002 0.000 0.208 234 K C 2.006 178.603 176.600 -0.005 0.000 1.048 234 K CA 0.920 57.209 56.287 0.003 0.000 0.928 234 K CB 0.003 32.513 32.500 0.017 0.000 0.713 234 K HN 0.200 nan 8.250 nan 0.000 0.442 235 R N 0.371 120.863 120.500 -0.014 0.000 2.096 235 R HA -0.066 4.275 4.340 0.002 0.000 0.235 235 R C 2.263 178.539 176.300 -0.040 0.000 1.127 235 R CA 1.436 57.516 56.100 -0.034 0.000 0.968 235 R CB -0.957 29.313 30.300 -0.050 0.000 0.861 235 R HN 0.248 nan 8.270 nan 0.000 0.440 236 T N 0.961 115.496 114.554 -0.031 0.000 2.788 236 T HA -0.149 4.202 4.350 0.002 0.000 0.268 236 T C 1.717 176.412 174.700 -0.009 0.000 1.044 236 T CA 1.335 63.422 62.100 -0.022 0.000 1.139 236 T CB -0.058 68.803 68.868 -0.013 0.000 0.867 236 T HN 0.408 nan 8.240 nan 0.000 0.454 237 E N 0.796 120.993 120.200 -0.005 0.000 2.077 237 E HA -0.176 4.175 4.350 0.002 0.000 0.193 237 E C 2.294 178.899 176.600 0.009 0.000 0.989 237 E CA 0.996 57.398 56.400 0.005 0.000 0.800 237 E CB -0.003 29.698 29.700 0.000 0.000 0.746 237 E HN 0.562 nan 8.360 nan 0.000 0.452 238 Q N -0.157 119.643 119.800 -0.000 0.000 2.079 238 Q HA -0.166 4.175 4.340 0.002 0.000 0.200 238 Q C 2.164 178.164 176.000 0.000 0.000 0.974 238 Q CA 1.106 56.917 55.803 0.014 0.000 0.840 238 Q CB -0.008 28.731 28.738 0.002 0.000 0.898 238 Q HN 0.276 nan 8.270 nan 0.000 0.430 239 I N 0.793 121.321 120.570 -0.070 0.000 2.179 239 I HA -0.243 3.928 4.170 0.002 0.000 0.242 239 I C 2.256 178.267 176.117 -0.176 0.000 1.088 239 I CA 1.426 62.610 61.300 -0.192 0.000 1.357 239 I CB -0.945 36.942 38.000 -0.188 0.000 1.051 239 I HN 0.115 nan 8.210 nan 0.000 0.409 240 A N -0.495 122.318 122.820 -0.010 0.000 1.902 240 A HA -0.261 4.060 4.320 0.002 0.000 0.217 240 A C 2.394 180.040 177.584 0.103 0.000 1.181 240 A CA 1.901 53.999 52.037 0.103 0.000 0.623 240 A CB -0.726 18.329 19.000 0.092 0.000 0.818 240 A HN 0.504 nan 8.150 nan 0.000 0.443 241 E N -1.244 118.997 120.200 0.068 0.000 2.106 241 E HA -0.200 4.151 4.350 0.002 0.000 0.192 241 E C 1.858 178.504 176.600 0.077 0.000 0.984 241 E CA 0.938 57.376 56.400 0.064 0.000 0.806 241 E CB -0.231 29.497 29.700 0.048 0.000 0.750 241 E HN 0.834 nan 8.360 nan 0.000 0.458 242 W N 0.568 121.800 121.300 -0.114 0.000 2.355 242 W HA -0.252 4.409 4.660 0.001 0.000 0.309 242 W C 1.471 177.962 176.519 -0.047 0.000 1.206 242 W CA 1.265 58.532 57.345 -0.131 0.000 1.284 242 W CB -0.493 28.818 29.460 -0.249 0.000 1.145 242 W HN 0.186 nan 8.180 nan 0.000 0.502 243 Y N 0.809 121.264 120.300 0.259 0.000 2.181 243 Y HA -0.146 4.404 4.550 0.001 0.000 0.288 243 Y C 2.853 178.777 175.900 0.041 0.000 1.146 243 Y CA 1.838 60.028 58.100 0.149 0.000 1.164 243 Y CB -1.642 36.889 38.460 0.119 0.000 0.982 243 Y HN -0.025 nan 8.280 nan 0.000 0.515 244 A N -0.031 122.901 122.820 0.187 0.000 1.933 244 A HA -0.109 4.212 4.320 0.002 0.000 0.218 244 A C 2.490 180.080 177.584 0.010 0.000 1.175 244 A CA 1.884 53.970 52.037 0.081 0.000 0.628 244 A CB -1.144 17.893 19.000 0.061 0.000 0.814 244 A HN 0.390 nan 8.150 nan 0.000 0.444 245 A N -0.655 122.136 122.820 -0.048 0.000 1.898 245 A HA -0.099 4.222 4.320 0.002 0.000 0.216 245 A C 2.121 179.625 177.584 -0.133 0.000 1.181 245 A CA 1.190 53.149 52.037 -0.129 0.000 0.620 245 A CB -0.377 18.472 19.000 -0.252 0.000 0.819 245 A HN 0.354 nan 8.150 nan 0.000 0.442 246 R N -0.846 119.574 120.500 -0.133 0.000 2.316 246 R HA 0.024 4.364 4.340 0.002 0.000 0.202 246 R C 1.233 177.529 176.300 -0.006 0.000 1.029 246 R CA 0.727 56.780 56.100 -0.077 0.000 1.018 246 R CB -0.789 29.502 30.300 -0.015 0.000 0.888 246 R HN 0.822 nan 8.270 nan 0.000 0.471 247 G N 1.308 110.113 108.800 0.008 0.000 2.221 247 G HA2 -0.251 3.710 3.960 0.002 0.000 0.265 247 G HA3 -0.251 3.710 3.960 0.002 0.000 0.265 247 G C -0.291 174.625 174.900 0.027 0.000 1.041 247 G CA -0.030 45.078 45.100 0.014 0.000 0.807 247 G HN 0.088 nan 8.290 nan 0.000 0.502 248 L N 0.455 121.714 121.223 0.060 0.000 2.343 248 L HA 0.588 4.928 4.340 0.002 0.000 0.275 248 L C 0.219 177.068 176.870 -0.035 0.000 1.056 248 L CA -1.167 53.690 54.840 0.029 0.000 0.804 248 L CB 1.605 43.716 42.059 0.086 0.000 1.203 248 L HN 0.222 nan 8.230 nan 0.000 0.440 249 D N 4.348 124.697 120.400 -0.084 0.000 2.347 249 D HA 0.217 4.858 4.640 0.002 0.000 0.235 249 D C -1.648 174.514 176.300 -0.229 0.000 1.149 249 D CA -1.971 51.964 54.000 -0.108 0.000 0.850 249 D CB 1.665 42.424 40.800 -0.068 0.000 1.061 249 D HN 0.261 nan 8.370 nan 0.000 0.487 250 P HA -0.149 nan 4.420 nan 0.000 0.221 250 P C 0.589 177.737 177.300 -0.253 0.000 1.145 250 P CA 0.678 63.497 63.100 -0.469 0.000 0.795 250 P CB 0.481 32.023 31.700 -0.264 0.000 0.775 251 N N -0.009 118.603 118.700 -0.146 0.000 2.396 251 N HA -0.055 4.686 4.740 0.002 0.000 0.180 251 N C 1.401 176.863 175.510 -0.081 0.000 1.028 251 N CA 1.423 54.421 53.050 -0.088 0.000 0.893 251 N CB -0.256 38.198 38.487 -0.054 0.000 0.967 251 N HN 0.340 nan 8.380 nan 0.000 0.440 252 S N -1.343 114.297 115.700 -0.101 0.000 2.847 252 S HA 0.132 4.603 4.470 0.002 0.000 0.254 252 S C 0.414 174.968 174.600 -0.077 0.000 1.039 252 S CA -0.619 57.538 58.200 -0.071 0.000 1.113 252 S CB -0.642 62.528 63.200 -0.049 0.000 1.092 252 S HN 0.006 nan 8.310 nan 0.000 0.620 253 V N 2.729 122.563 119.914 -0.132 0.000 2.720 253 V HA 0.439 4.560 4.120 0.002 0.000 0.307 253 V C 0.689 176.764 176.094 -0.031 0.000 1.071 253 V CA -0.286 61.953 62.300 -0.102 0.000 1.199 253 V CB -0.421 31.280 31.823 -0.204 0.000 0.900 253 V HN 0.571 nan 8.190 nan 0.000 0.494 254 S N 4.411 120.114 115.700 0.005 0.000 2.606 254 S HA 0.222 4.693 4.470 0.002 0.000 0.257 254 S C 0.824 175.443 174.600 0.031 0.000 1.327 254 S CA 0.186 58.397 58.200 0.018 0.000 0.984 254 S CB 0.839 64.055 63.200 0.026 0.000 0.941 254 S HN 1.126 nan 8.310 nan 0.000 0.576 255 L N 0.763 122.002 121.223 0.027 0.000 2.056 255 L HA 0.014 4.355 4.340 0.002 0.000 0.207 255 L C 2.613 179.504 176.870 0.034 0.000 1.078 255 L CA 2.341 57.197 54.840 0.027 0.000 0.749 255 L CB -1.294 40.776 42.059 0.019 0.000 0.901 255 L HN 1.012 nan 8.230 nan 0.000 0.433 256 E N -0.923 119.299 120.200 0.038 0.000 2.085 256 E HA -0.299 4.052 4.350 0.002 0.000 0.194 256 E C 2.073 178.712 176.600 0.064 0.000 0.994 256 E CA 1.720 58.145 56.400 0.042 0.000 0.801 256 E CB -0.158 29.568 29.700 0.044 0.000 0.743 256 E HN 0.711 nan 8.360 nan 0.000 0.453 257 Q N 0.276 120.134 119.800 0.097 0.000 2.079 257 Q HA -0.167 4.174 4.340 0.002 0.000 0.200 257 Q C 2.215 178.337 176.000 0.203 0.000 0.974 257 Q CA 1.444 57.349 55.803 0.171 0.000 0.840 257 Q CB -0.148 28.701 28.738 0.185 0.000 0.898 257 Q HN 0.158 nan 8.270 nan 0.000 0.430 258 K N 1.078 121.580 120.400 0.169 0.000 2.026 258 K HA -0.205 4.116 4.320 0.002 0.000 0.208 258 K C 2.045 178.657 176.600 0.019 0.000 1.048 258 K CA 1.443 57.839 56.287 0.181 0.000 0.929 258 K CB 0.092 32.666 32.500 0.123 0.000 0.713 258 K HN 0.206 nan 8.250 nan 0.000 0.439 259 Q N -0.219 119.574 119.800 -0.011 0.000 2.124 259 Q HA -0.129 4.212 4.340 0.002 0.000 0.202 259 Q C 2.135 178.046 176.000 -0.149 0.000 0.977 259 Q CA 1.403 57.164 55.803 -0.069 0.000 0.850 259 Q CB -0.139 28.576 28.738 -0.039 0.000 0.901 259 Q HN 0.420 nan 8.270 nan 0.000 0.429 260 A N 1.238 123.979 122.820 -0.131 0.000 1.898 260 A HA -0.094 4.227 4.320 0.002 0.000 0.216 260 A C 2.324 179.503 177.584 -0.675 0.000 1.181 260 A CA 1.523 53.422 52.037 -0.230 0.000 0.620 260 A CB -0.734 18.261 19.000 -0.007 0.000 0.819 260 A HN 0.388 nan 8.150 nan 0.000 0.442 261 A N -0.162 122.242 122.820 -0.692 0.000 1.902 261 A HA -0.157 4.164 4.320 0.002 0.000 0.217 261 A C 2.131 179.198 177.584 -0.863 0.000 1.181 261 A CA 1.826 53.122 52.037 -1.236 0.000 0.623 261 A CB -0.376 18.133 19.000 -0.817 0.000 0.818 261 A HN 0.549 nan 8.150 nan 0.000 0.443 262 K N -0.667 119.438 120.400 -0.492 0.000 2.076 262 K HA 0.025 4.346 4.320 0.002 0.000 0.204 262 K C 1.856 178.272 176.600 -0.306 0.000 1.051 262 K CA 1.250 57.339 56.287 -0.331 0.000 0.949 262 K CB -0.193 32.188 32.500 -0.198 0.000 0.726 262 K HN 0.308 nan 8.250 nan 0.000 0.443 263 V N 1.707 121.437 119.914 -0.306 0.000 2.346 263 V HA -0.134 3.987 4.120 0.002 0.000 0.244 263 V C 2.071 178.000 176.094 -0.276 0.000 1.037 263 V CA 1.292 63.453 62.300 -0.232 0.000 1.029 263 V CB -0.323 31.401 31.823 -0.165 0.000 0.663 263 V HN 0.243 nan 8.190 nan 0.000 0.454 264 L N 1.047 122.007 121.223 -0.438 0.000 2.465 264 L HA -0.055 4.286 4.340 0.002 0.000 0.224 264 L C 2.176 178.817 176.870 -0.382 0.000 1.145 264 L CA 1.424 56.010 54.840 -0.424 0.000 0.834 264 L CB -0.418 41.310 42.059 -0.552 0.000 0.944 264 L HN 0.543 nan 8.230 nan 0.000 0.451 265 S N -1.433 113.997 115.700 -0.450 0.000 2.540 265 S HA 0.053 4.524 4.470 0.002 0.000 0.218 265 S C 0.879 175.413 174.600 -0.111 0.000 0.977 265 S CA -0.514 57.574 58.200 -0.187 0.000 0.918 265 S CB 0.073 63.170 63.200 -0.172 0.000 0.806 265 S HN 0.260 nan 8.310 nan 0.000 0.496 266 R N 1.866 122.283 120.500 -0.137 0.000 2.234 266 R HA 0.622 4.963 4.340 0.002 0.000 0.324 266 R C -0.030 176.241 176.300 -0.048 0.000 1.054 266 R CA -0.031 56.016 56.100 -0.087 0.000 0.912 266 R CB 0.556 30.796 30.300 -0.100 0.000 1.030 266 R HN 0.377 nan 8.270 nan 0.000 0.455 267 A N 4.346 127.151 122.820 -0.026 0.000 2.322 267 A HA 0.269 4.590 4.320 0.002 0.000 0.269 267 A C -0.453 177.126 177.584 -0.008 0.000 1.094 267 A CA -0.465 51.566 52.037 -0.009 0.000 0.807 267 A CB 0.498 19.500 19.000 0.004 0.000 1.047 267 A HN 0.759 nan 8.150 nan 0.000 0.487 268 K N 1.513 121.910 120.400 -0.005 0.000 2.237 268 K HA 0.185 4.506 4.320 0.002 0.000 0.270 268 K C -0.195 176.407 176.600 0.004 0.000 1.015 268 K CA -0.589 55.695 56.287 -0.004 0.000 0.949 268 K CB 0.573 33.069 32.500 -0.007 0.000 0.976 268 K HN 0.452 nan 8.250 nan 0.000 0.472 269 K N 2.469 122.872 120.400 0.006 0.000 2.484 269 K HA -0.010 4.311 4.320 0.002 0.000 0.280 269 K C 0.534 177.140 176.600 0.010 0.000 1.013 269 K CA 0.363 56.659 56.287 0.014 0.000 1.029 269 K CB 0.580 33.086 32.500 0.011 0.000 0.902 269 K HN 0.840 nan 8.250 nan 0.000 0.481 270 T N -1.254 113.310 114.554 0.017 0.000 2.769 270 T HA 0.471 4.822 4.350 0.002 0.000 0.258 270 T C 0.456 175.164 174.700 0.013 0.000 1.008 270 T CA -0.630 61.477 62.100 0.012 0.000 1.021 270 T CB 0.767 69.642 68.868 0.012 0.000 1.788 270 T HN 0.278 nan 8.240 nan 0.000 0.577 271 S N -0.904 114.802 115.700 0.009 0.000 2.747 271 S HA 0.864 5.335 4.470 0.002 0.000 0.300 271 S C -0.858 173.744 174.600 0.002 0.000 1.121 271 S CA -0.606 57.597 58.200 0.006 0.000 0.995 271 S CB 1.403 64.603 63.200 0.002 0.000 1.113 271 S HN 1.043 nan 8.310 nan 0.000 0.547 272 V N 0.628 120.538 119.914 -0.007 0.000 3.062 272 V HA 0.223 4.344 4.120 0.002 0.000 0.261 272 V C -2.136 173.935 176.094 -0.039 0.000 1.772 272 V CA -0.832 61.455 62.300 -0.023 0.000 0.967 272 V CB 2.159 33.969 31.823 -0.022 0.000 1.331 272 V HN 0.958 nan 8.190 nan 0.000 0.459 273 D N 5.047 125.413 120.400 -0.057 0.000 2.393 273 D HA 0.219 4.860 4.640 0.002 0.000 0.232 273 D C 1.148 177.379 176.300 -0.114 0.000 1.192 273 D CA -0.344 53.614 54.000 -0.069 0.000 0.882 273 D CB 1.089 41.852 40.800 -0.062 0.000 1.038 273 D HN 0.645 nan 8.370 nan 0.000 0.499 274 R N 3.898 124.332 120.500 -0.111 0.000 2.103 274 R HA -0.204 4.137 4.340 0.002 0.000 0.242 274 R C 1.512 177.689 176.300 -0.203 0.000 1.142 274 R CA 1.530 57.530 56.100 -0.166 0.000 0.960 274 R CB -0.200 30.038 30.300 -0.103 0.000 0.858 274 R HN 0.627 nan 8.270 nan 0.000 0.439 275 E N -0.412 119.708 120.200 -0.133 0.000 2.077 275 E HA -0.158 4.192 4.350 0.002 0.000 0.193 275 E C 1.790 178.305 176.600 -0.141 0.000 0.989 275 E CA 1.310 57.639 56.400 -0.118 0.000 0.800 275 E CB -0.116 29.540 29.700 -0.073 0.000 0.746 275 E HN 0.457 nan 8.360 nan 0.000 0.452 276 A N 0.941 123.681 122.820 -0.133 0.000 1.930 276 A HA -0.136 4.185 4.320 0.002 0.000 0.217 276 A C 2.102 179.566 177.584 -0.201 0.000 1.175 276 A CA 1.079 53.040 52.037 -0.127 0.000 0.627 276 A CB -0.546 18.399 19.000 -0.092 0.000 0.815 276 A HN 0.377 nan 8.150 nan 0.000 0.443 277 L N -0.488 120.551 121.223 -0.307 0.000 2.046 277 L HA -0.089 4.252 4.340 0.002 0.000 0.208 277 L C 2.363 178.725 176.870 -0.846 0.000 1.077 277 L CA 1.870 56.389 54.840 -0.534 0.000 0.747 277 L CB -0.592 41.103 42.059 -0.607 0.000 0.896 277 L HN 0.283 nan 8.230 nan 0.000 0.432 278 R N 0.113 120.198 120.500 -0.692 0.000 2.081 278 R HA -0.070 4.271 4.340 0.002 0.000 0.235 278 R C 2.102 178.327 176.300 -0.124 0.000 1.131 278 R CA 1.512 57.339 56.100 -0.455 0.000 0.960 278 R CB -0.859 29.312 30.300 -0.215 0.000 0.856 278 R HN 0.519 nan 8.270 nan 0.000 0.436 279 A N 0.662 123.413 122.820 -0.115 0.000 1.933 279 A HA -0.178 4.143 4.320 0.002 0.000 0.218 279 A C 2.125 179.728 177.584 0.032 0.000 1.175 279 A CA 1.638 53.665 52.037 -0.018 0.000 0.628 279 A CB -0.463 18.517 19.000 -0.033 0.000 0.814 279 A HN 0.545 nan 8.150 nan 0.000 0.444 280 E N -1.116 119.072 120.200 -0.020 0.000 2.047 280 E HA -0.211 4.140 4.350 0.002 0.000 0.191 280 E C 1.789 178.547 176.600 0.263 0.000 0.987 280 E CA 1.242 57.681 56.400 0.064 0.000 0.799 280 E CB -0.224 29.477 29.700 0.000 0.000 0.752 280 E HN 0.745 nan 8.360 nan 0.000 0.449 281 W N 1.437 122.837 121.300 0.167 0.000 2.318 281 W HA -0.194 4.467 4.660 0.001 0.000 0.313 281 W C 2.310 179.011 176.519 0.303 0.000 1.221 281 W CA 1.001 58.528 57.345 0.302 0.000 1.266 281 W CB -1.192 28.372 29.460 0.172 0.000 1.150 281 W HN 0.304 nan 8.180 nan 0.000 0.496 282 Q N -0.366 119.686 119.800 0.419 0.000 2.096 282 Q HA -0.137 4.204 4.340 0.002 0.000 0.204 282 Q C 2.419 178.583 176.000 0.273 0.000 0.982 282 Q CA 2.000 57.989 55.803 0.310 0.000 0.850 282 Q CB -0.675 28.179 28.738 0.193 0.000 0.901 282 Q HN 0.211 nan 8.270 nan 0.000 0.422 283 A N 0.412 123.361 122.820 0.215 0.000 1.930 283 A HA -0.140 4.181 4.320 0.002 0.000 0.217 283 A C 2.223 179.902 177.584 0.158 0.000 1.175 283 A CA 1.674 53.803 52.037 0.153 0.000 0.627 283 A CB -0.703 18.359 19.000 0.104 0.000 0.815 283 A HN 0.291 nan 8.150 nan 0.000 0.443 284 T N 0.258 114.936 114.554 0.207 0.000 2.821 284 T HA 0.013 4.364 4.350 0.002 0.000 0.267 284 T C 2.209 176.994 174.700 0.142 0.000 1.046 284 T CA 1.403 63.566 62.100 0.104 0.000 1.139 284 T CB -0.374 68.502 68.868 0.013 0.000 0.871 284 T HN 0.577 nan 8.240 nan 0.000 0.454 285 A N 1.797 124.865 122.820 0.413 0.000 1.902 285 A HA -0.125 4.196 4.320 0.002 0.000 0.217 285 A C 2.253 179.948 177.584 0.185 0.000 1.181 285 A CA 1.572 53.863 52.037 0.423 0.000 0.623 285 A CB -0.415 18.923 19.000 0.563 0.000 0.818 285 A HN 0.452 nan 8.150 nan 0.000 0.443 286 K N -0.565 119.938 120.400 0.171 0.000 2.057 286 K HA -0.155 4.166 4.320 0.002 0.000 0.207 286 K C 2.153 178.786 176.600 0.055 0.000 1.049 286 K CA 1.286 57.633 56.287 0.100 0.000 0.931 286 K CB -0.134 32.428 32.500 0.103 0.000 0.714 286 K HN 0.515 nan 8.250 nan 0.000 0.440 287 E N 1.264 121.494 120.200 0.050 0.000 2.110 287 E HA -0.173 4.178 4.350 0.002 0.000 0.193 287 E C 1.703 178.300 176.600 -0.005 0.000 0.988 287 E CA 1.081 57.489 56.400 0.014 0.000 0.804 287 E CB 0.039 29.739 29.700 0.000 0.000 0.745 287 E HN 0.297 nan 8.360 nan 0.000 0.458 288 L N -0.465 120.754 121.223 -0.008 0.000 2.610 288 L HA 0.076 4.417 4.340 0.002 0.000 0.232 288 L C 1.396 178.255 176.870 -0.019 0.000 1.149 288 L CA 0.500 55.325 54.840 -0.024 0.000 0.872 288 L CB -0.121 41.921 42.059 -0.029 0.000 0.992 288 L HN 0.278 nan 8.230 nan 0.000 0.447 289 G N 1.031 109.825 108.800 -0.011 0.000 2.176 289 G HA2 -0.286 3.675 3.960 0.002 0.000 0.252 289 G HA3 -0.286 3.675 3.960 0.002 0.000 0.252 289 G C 0.200 175.062 174.900 -0.063 0.000 1.024 289 G CA -0.185 44.901 45.100 -0.024 0.000 0.755 289 G HN 0.311 nan 8.290 nan 0.000 0.507 290 I N 0.633 121.137 120.570 -0.110 0.000 2.496 290 I HA 0.269 4.439 4.170 0.002 0.000 0.285 290 I C 0.115 176.041 176.117 -0.318 0.000 1.080 290 I CA -0.188 60.942 61.300 -0.283 0.000 1.404 290 I CB 1.066 38.755 38.000 -0.519 0.000 1.403 290 I HN 0.120 nan 8.210 nan 0.000 0.539 291 D N 6.080 126.326 120.400 -0.256 0.000 2.461 291 D HA 0.232 4.873 4.640 0.002 0.000 0.240 291 D C 0.174 176.445 176.300 -0.048 0.000 1.094 291 D CA -0.396 53.542 54.000 -0.103 0.000 0.868 291 D CB 0.522 41.317 40.800 -0.009 0.000 1.062 291 D HN 0.295 nan 8.370 nan 0.000 0.530 292 F N 2.118 122.160 119.950 0.154 0.000 2.805 292 F HA 0.143 4.671 4.527 0.002 0.000 0.301 292 F C 0.981 176.855 175.800 0.123 0.000 1.196 292 F CA 0.196 58.319 58.000 0.205 0.000 1.439 292 F CB 0.042 39.121 39.000 0.132 0.000 1.117 292 F HN 0.266 nan 8.300 nan 0.000 0.581 293 S N 0.000 115.805 115.700 0.175 0.000 2.498 293 S HA 0.000 4.471 4.470 0.002 0.000 0.327 293 S CA 0.000 58.229 58.200 0.048 0.000 1.107 293 S CB 0.000 63.186 63.200 -0.023 0.000 0.593 293 S HN 0.000 nan 8.310 nan 0.000 0.517