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 1pxc_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKTQVAIIGA GPSGLLLGQL LHKAGIDNVI LERQTPDYVL GRIRAGVLEQ DATA SEQUENCE GMVDLLREAG VDRRMARDGL VHEGVEIAFA GQRRRIDLKR LSGGKTVTVY DATA SEQUENCE GQTEVTRDLM EAREACGATT VYQAAEVRLH DLQGERPYVT FERDGERLRL DATA SEQUENCE DCDYIAGCDG FHGISRQSIP AERLKVFERV YPFGWLGLLA DTPPVSHELI DATA SEQUENCE YANHPRGFAL CSQRSATRSR YYVQVPLSEK VEDWSDERFW TELKARLPSE DATA SEQUENCE VAEKLVTGPS LEKSIAPLRS FVVEPMQHGR LFLAGDAAHI VPPTGAKGLN DATA SEQUENCE LAASDVSTLY RLLLKAYREG RGELLERYSA ICLRRIWKAE RFSWWMTSVL DATA SEQUENCE HRFPDTDAFS QRIQQTELEY YLGSEAGLAT IAENFVGLPY EEIE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.340 176.300 0.066 0.000 1.140 1 M CA 0.000 55.340 55.300 0.066 0.000 0.988 1 M CB 0.000 32.669 32.600 0.116 0.000 1.302 2 K N 0.939 121.373 120.400 0.057 0.000 2.422 2 K HA 0.910 5.230 4.320 0.000 0.000 0.251 2 K C -1.488 175.145 176.600 0.054 0.000 0.933 2 K CA -0.192 56.128 56.287 0.054 0.000 0.798 2 K CB 2.677 35.199 32.500 0.037 0.000 1.238 2 K HN 0.689 nan 8.250 nan 0.000 0.428 3 T N 1.107 115.697 114.554 0.060 0.000 2.754 3 T HA 0.303 4.654 4.350 0.000 0.000 0.296 3 T C -0.190 174.547 174.700 0.062 0.000 1.205 3 T CA -0.291 61.840 62.100 0.052 0.000 1.009 3 T CB 1.382 70.280 68.868 0.049 0.000 1.368 3 T HN 0.613 nan 8.240 nan 0.000 0.509 4 Q N -0.273 119.557 119.800 0.051 0.000 2.178 4 Q HA 0.305 4.645 4.340 0.000 0.000 0.195 4 Q C -0.089 176.022 176.000 0.184 0.000 0.960 4 Q CA 0.702 56.564 55.803 0.097 0.000 0.843 4 Q CB 0.449 29.139 28.738 -0.081 0.000 0.927 4 Q HN 0.359 nan 8.270 nan 0.000 0.487 5 V N 1.290 121.283 119.914 0.132 0.000 2.378 5 V HA 0.511 4.631 4.120 0.000 0.000 0.288 5 V C -0.702 175.454 176.094 0.103 0.000 1.016 5 V CA -0.760 61.643 62.300 0.172 0.000 0.840 5 V CB 1.209 33.122 31.823 0.150 0.000 0.994 5 V HN 0.207 nan 8.190 nan 0.000 0.431 6 A N 6.622 129.505 122.820 0.105 0.000 2.301 6 A HA 0.815 5.135 4.320 0.000 0.000 0.298 6 A C -0.438 177.168 177.584 0.037 0.000 1.185 6 A CA -0.323 51.745 52.037 0.052 0.000 0.830 6 A CB 0.229 19.261 19.000 0.053 0.000 1.112 6 A HN 0.795 nan 8.150 nan 0.000 0.508 7 I N 4.005 124.572 120.570 -0.006 0.000 2.355 7 I HA 0.233 4.403 4.170 0.000 0.000 0.288 7 I C -0.704 175.383 176.117 -0.050 0.000 0.999 7 I CA -0.587 60.705 61.300 -0.013 0.000 1.163 7 I CB 1.441 39.430 38.000 -0.020 0.000 1.316 7 I HN 0.411 nan 8.210 nan 0.000 0.454 8 I N 5.641 126.189 120.570 -0.037 0.000 2.301 8 I HA 0.502 4.672 4.170 0.000 0.000 0.292 8 I C 0.709 176.796 176.117 -0.050 0.000 1.046 8 I CA -0.266 60.998 61.300 -0.060 0.000 1.282 8 I CB 0.042 38.015 38.000 -0.046 0.000 1.409 8 I HN 0.819 nan 8.210 nan 0.000 0.484 9 G N 4.758 113.516 108.800 -0.070 0.000 3.438 9 G HA2 0.182 4.142 3.960 0.000 0.000 0.684 9 G HA3 0.182 4.142 3.960 0.000 0.000 0.684 9 G C -0.277 174.596 174.900 -0.046 0.000 1.192 9 G CA -0.405 44.669 45.100 -0.044 0.000 1.013 9 G HN 0.918 nan 8.290 nan 0.000 0.530 10 A N 1.644 124.438 122.820 -0.042 0.000 3.012 10 A HA 0.771 5.091 4.320 0.000 0.000 0.295 10 A C 1.344 178.958 177.584 0.050 0.000 1.338 10 A CA 1.077 53.102 52.037 -0.020 0.000 0.981 10 A CB -0.229 18.725 19.000 -0.077 0.000 1.091 10 A HN 1.997 nan 8.150 nan 0.000 0.602 11 G N -0.032 108.792 108.800 0.041 0.000 2.531 11 G HA2 0.478 4.438 3.960 0.000 0.000 0.281 11 G HA3 0.478 4.438 3.960 0.000 0.000 0.281 11 G C -1.018 173.904 174.900 0.038 0.000 1.382 11 G CA -0.892 44.239 45.100 0.050 0.000 1.045 11 G HN 0.106 nan 8.290 nan 0.000 0.533 12 P HA -0.085 nan 4.420 nan 0.000 0.216 12 P C 1.883 179.202 177.300 0.032 0.000 1.150 12 P CA 1.552 64.673 63.100 0.035 0.000 0.837 12 P CB 0.073 31.795 31.700 0.038 0.000 0.786 13 S N 0.273 115.992 115.700 0.032 0.000 2.345 13 S HA -0.064 4.406 4.470 0.000 0.000 0.220 13 S C 2.388 177.001 174.600 0.023 0.000 1.031 13 S CA 1.579 59.799 58.200 0.033 0.000 0.996 13 S CB -1.514 61.706 63.200 0.033 0.000 0.882 13 S HN 0.305 nan 8.310 nan 0.000 0.445 14 G N 1.617 110.425 108.800 0.013 0.000 2.402 14 G HA2 -0.092 3.868 3.960 0.000 0.000 0.216 14 G HA3 -0.092 3.868 3.960 0.000 0.000 0.216 14 G C 1.374 176.270 174.900 -0.008 0.000 1.162 14 G CA 0.528 45.628 45.100 -0.001 0.000 0.777 14 G HN 0.402 nan 8.290 nan 0.000 0.539 15 L N -0.440 120.782 121.223 -0.001 0.000 2.056 15 L HA 0.008 4.348 4.340 0.000 0.000 0.207 15 L C 2.671 179.538 176.870 -0.005 0.000 1.078 15 L CA 0.481 55.319 54.840 -0.003 0.000 0.749 15 L CB -0.389 41.678 42.059 0.015 0.000 0.901 15 L HN 0.219 nan 8.230 nan 0.000 0.433 16 L N -0.322 120.902 121.223 0.001 0.000 2.046 16 L HA -0.194 4.147 4.340 0.000 0.000 0.208 16 L C 2.291 179.140 176.870 -0.035 0.000 1.077 16 L CA 1.513 56.346 54.840 -0.012 0.000 0.747 16 L CB -0.463 41.601 42.059 0.008 0.000 0.896 16 L HN 0.118 nan 8.230 nan 0.000 0.432 17 L N -0.241 120.974 121.223 -0.013 0.000 2.046 17 L HA -0.021 4.319 4.340 0.000 0.000 0.208 17 L C 2.342 179.203 176.870 -0.015 0.000 1.077 17 L CA 2.110 56.944 54.840 -0.009 0.000 0.747 17 L CB -1.422 40.649 42.059 0.019 0.000 0.896 17 L HN 0.298 nan 8.230 nan 0.000 0.432 18 G N -1.483 107.311 108.800 -0.010 0.000 2.440 18 G HA2 -0.355 3.605 3.960 0.000 0.000 0.218 18 G HA3 -0.355 3.605 3.960 0.000 0.000 0.218 18 G C 1.524 176.426 174.900 0.003 0.000 1.154 18 G CA 0.908 46.005 45.100 -0.005 0.000 0.767 18 G HN 0.455 nan 8.290 nan 0.000 0.552 19 Q N 0.003 119.790 119.800 -0.020 0.000 2.079 19 Q HA 0.117 4.457 4.340 0.000 0.000 0.200 19 Q C 2.591 178.565 176.000 -0.043 0.000 0.974 19 Q CA 0.892 56.688 55.803 -0.012 0.000 0.840 19 Q CB -0.410 28.312 28.738 -0.027 0.000 0.898 19 Q HN 0.509 nan 8.270 nan 0.000 0.430 20 L N -0.400 120.726 121.223 -0.161 0.000 1.989 20 L HA -0.238 4.102 4.340 0.000 0.000 0.211 20 L C 2.302 179.058 176.870 -0.190 0.000 1.071 20 L CA 1.258 55.864 54.840 -0.391 0.000 0.749 20 L CB -0.581 41.001 42.059 -0.796 0.000 0.890 20 L HN 0.281 nan 8.230 nan 0.000 0.431 21 L N -1.305 119.904 121.223 -0.023 0.000 2.046 21 L HA -0.264 4.076 4.340 0.000 0.000 0.208 21 L C 2.671 179.584 176.870 0.072 0.000 1.077 21 L CA 1.281 56.181 54.840 0.099 0.000 0.747 21 L CB -0.739 41.369 42.059 0.081 0.000 0.896 21 L HN 0.326 nan 8.230 nan 0.000 0.432 22 H N 0.618 119.676 119.070 -0.020 0.000 2.321 22 H HA -0.152 4.404 4.556 0.000 0.000 0.300 22 H C 2.245 177.568 175.328 -0.009 0.000 1.087 22 H CA 1.698 57.735 56.048 -0.019 0.000 1.319 22 H CB 0.147 29.896 29.762 -0.022 0.000 1.379 22 H HN 0.068 nan 8.280 nan 0.000 0.501 23 K N -0.390 120.012 120.400 0.004 0.000 2.152 23 K HA -0.046 4.274 4.320 0.000 0.000 0.206 23 K C 1.890 178.471 176.600 -0.032 0.000 1.048 23 K CA 0.936 57.202 56.287 -0.035 0.000 0.933 23 K CB -0.020 32.481 32.500 0.002 0.000 0.721 23 K HN 0.365 nan 8.250 nan 0.000 0.447 24 A N 0.123 122.961 122.820 0.031 0.000 2.278 24 A HA 0.205 4.525 4.320 0.000 0.000 0.212 24 A C 1.200 178.770 177.584 -0.023 0.000 1.213 24 A CA 0.798 52.867 52.037 0.053 0.000 0.840 24 A CB -0.156 18.952 19.000 0.178 0.000 0.866 24 A HN 0.415 nan 8.150 nan 0.000 0.489 25 G N -0.963 107.777 108.800 -0.101 0.000 2.141 25 G HA2 -0.197 3.763 3.960 0.000 0.000 0.231 25 G HA3 -0.197 3.763 3.960 0.000 0.000 0.231 25 G C 0.013 174.834 174.900 -0.132 0.000 0.984 25 G CA 0.151 45.173 45.100 -0.131 0.000 0.660 25 G HN 0.465 nan 8.290 nan 0.000 0.525 26 I N 2.250 122.743 120.570 -0.128 0.000 2.306 26 I HA 0.249 4.420 4.170 0.000 0.000 0.288 26 I C -0.296 175.750 176.117 -0.119 0.000 1.036 26 I CA -0.908 60.267 61.300 -0.209 0.000 1.221 26 I CB 0.791 38.645 38.000 -0.243 0.000 1.385 26 I HN -0.034 nan 8.210 nan 0.000 0.472 27 D N 6.107 126.440 120.400 -0.111 0.000 2.443 27 D HA 0.125 4.765 4.640 0.000 0.000 0.239 27 D C -0.361 175.936 176.300 -0.006 0.000 1.136 27 D CA 0.515 54.505 54.000 -0.017 0.000 0.879 27 D CB 0.785 41.578 40.800 -0.012 0.000 1.195 27 D HN 0.660 nan 8.370 nan 0.000 0.443 28 N N -1.318 117.400 118.700 0.030 0.000 2.405 28 N HA 0.486 5.226 4.740 0.000 0.000 0.274 28 N C -1.804 173.707 175.510 0.002 0.000 1.170 28 N CA -0.914 52.148 53.050 0.021 0.000 0.848 28 N CB 1.336 39.838 38.487 0.025 0.000 1.629 28 N HN 0.050 nan 8.380 nan 0.000 0.481 29 V N 1.582 121.489 119.914 -0.012 0.000 2.495 29 V HA 0.497 4.617 4.120 0.000 0.000 0.298 29 V C -0.284 175.759 176.094 -0.085 0.000 1.031 29 V CA -0.692 61.579 62.300 -0.049 0.000 0.871 29 V CB 1.399 33.197 31.823 -0.041 0.000 0.988 29 V HN 0.685 nan 8.190 nan 0.000 0.432 30 I N 5.463 125.954 120.570 -0.132 0.000 2.359 30 I HA 0.423 4.593 4.170 0.000 0.000 0.294 30 I C -0.654 175.309 176.117 -0.257 0.000 0.987 30 I CA -0.435 60.763 61.300 -0.170 0.000 1.225 30 I CB 1.473 39.367 38.000 -0.177 0.000 1.366 30 I HN 0.332 nan 8.210 nan 0.000 0.466 31 L N 6.001 127.067 121.223 -0.261 0.000 2.287 31 L HA 0.477 4.817 4.340 0.000 0.000 0.287 31 L C -0.398 176.318 176.870 -0.256 0.000 1.022 31 L CA -0.521 54.119 54.840 -0.334 0.000 0.814 31 L CB 1.439 43.259 42.059 -0.399 0.000 1.217 31 L HN 0.496 nan 8.230 nan 0.000 0.420 32 E N 2.602 122.642 120.200 -0.267 0.000 2.187 32 E HA 0.269 4.619 4.350 0.000 0.000 0.268 32 E C 0.489 177.065 176.600 -0.041 0.000 0.896 32 E CA -0.547 55.766 56.400 -0.145 0.000 0.766 32 E CB 1.702 31.291 29.700 -0.185 0.000 1.142 32 E HN 0.410 nan 8.360 nan 0.000 0.408 33 R N 2.478 122.974 120.500 -0.007 0.000 2.081 33 R HA -0.051 4.290 4.340 0.000 0.000 0.235 33 R C 0.327 176.645 176.300 0.030 0.000 1.131 33 R CA 1.141 57.244 56.100 0.005 0.000 0.960 33 R CB 0.236 30.526 30.300 -0.016 0.000 0.856 33 R HN 0.570 nan 8.270 nan 0.000 0.436 34 Q N 0.038 119.876 119.800 0.064 0.000 2.162 34 Q HA 0.134 4.474 4.340 0.000 0.000 0.197 34 Q C 0.055 176.158 176.000 0.172 0.000 1.013 34 Q CA 0.015 55.860 55.803 0.071 0.000 1.040 34 Q CB 0.910 29.699 28.738 0.086 0.000 1.114 34 Q HN 0.213 nan 8.270 nan 0.000 0.547 35 T N -2.895 111.728 114.554 0.116 0.000 2.874 35 T HA 0.258 4.608 4.350 0.000 0.000 0.281 35 T C -1.919 172.726 174.700 -0.093 0.000 0.994 35 T CA -1.685 60.426 62.100 0.018 0.000 1.015 35 T CB 0.729 69.599 68.868 0.003 0.000 1.028 35 T HN 0.151 nan 8.240 nan 0.000 0.523 36 P HA -0.143 nan 4.420 nan 0.000 0.216 36 P C 1.182 178.403 177.300 -0.132 0.000 1.157 36 P CA 1.243 64.091 63.100 -0.420 0.000 0.880 36 P CB -0.008 31.368 31.700 -0.540 0.000 0.791 37 D N -1.810 118.535 120.400 -0.092 0.000 2.117 37 D HA -0.206 4.434 4.640 0.000 0.000 0.197 37 D C 2.019 178.314 176.300 -0.008 0.000 0.987 37 D CA 1.218 55.193 54.000 -0.042 0.000 0.829 37 D CB -0.907 39.877 40.800 -0.027 0.000 0.961 37 D HN 0.238 nan 8.370 nan 0.000 0.460 38 Y N 2.079 122.357 120.300 -0.036 0.000 2.181 38 Y HA -0.209 4.341 4.550 0.000 0.000 0.288 38 Y C 2.377 178.277 175.900 0.001 0.000 1.146 38 Y CA 0.995 59.089 58.100 -0.011 0.000 1.164 38 Y CB -0.214 38.248 38.460 0.003 0.000 0.982 38 Y HN -0.244 nan 8.280 nan 0.000 0.515 39 V N -0.385 119.597 119.914 0.114 0.000 2.490 39 V HA -0.265 3.855 4.120 0.000 0.000 0.250 39 V C 2.050 178.128 176.094 -0.027 0.000 1.061 39 V CA 1.369 63.715 62.300 0.075 0.000 1.064 39 V CB -0.631 31.276 31.823 0.139 0.000 0.670 39 V HN 0.319 nan 8.190 nan 0.000 0.461 40 L N 0.905 122.099 121.223 -0.049 0.000 2.492 40 L HA 0.185 4.525 4.340 0.000 0.000 0.223 40 L C 2.300 179.106 176.870 -0.106 0.000 1.132 40 L CA 1.576 56.376 54.840 -0.066 0.000 0.850 40 L CB -1.188 40.839 42.059 -0.053 0.000 0.966 40 L HN 0.312 nan 8.230 nan 0.000 0.454 41 G N -0.896 107.801 108.800 -0.172 0.000 2.534 41 G HA2 -0.130 3.830 3.960 0.000 0.000 0.217 41 G HA3 -0.130 3.830 3.960 0.000 0.000 0.217 41 G C 0.932 175.718 174.900 -0.191 0.000 1.128 41 G CA -0.262 44.718 45.100 -0.201 0.000 0.784 41 G HN 0.246 nan 8.290 nan 0.000 0.542 42 R N 0.679 121.068 120.500 -0.184 0.000 2.370 42 R HA 0.184 4.525 4.340 0.000 0.000 0.309 42 R C 0.821 177.079 176.300 -0.070 0.000 1.059 42 R CA -0.538 55.489 56.100 -0.121 0.000 0.981 42 R CB 0.907 31.158 30.300 -0.082 0.000 0.972 42 R HN 0.064 nan 8.270 nan 0.000 0.437 43 I N 2.541 123.082 120.570 -0.050 0.000 2.235 43 I HA -0.125 4.045 4.170 0.000 0.000 0.241 43 I C 1.688 177.804 176.117 -0.001 0.000 1.085 43 I CA 0.977 62.256 61.300 -0.034 0.000 1.378 43 I CB -0.671 37.307 38.000 -0.036 0.000 1.076 43 I HN 0.719 nan 8.210 nan 0.000 0.415 44 R N 0.084 120.606 120.500 0.036 0.000 3.682 44 R HA -0.267 4.073 4.340 0.000 0.000 0.519 44 R C 0.806 177.159 176.300 0.089 0.000 0.241 44 R CA 1.413 57.552 56.100 0.066 0.000 1.619 44 R CB -1.897 28.422 30.300 0.033 0.000 0.923 44 R HN 0.428 nan 8.270 nan 0.000 0.598 45 A N 0.372 123.229 122.820 0.061 0.000 2.531 45 A HA 0.341 4.661 4.320 0.000 0.000 0.236 45 A C 1.232 178.852 177.584 0.060 0.000 1.062 45 A CA 0.804 52.882 52.037 0.068 0.000 0.760 45 A CB 0.301 19.328 19.000 0.046 0.000 0.995 45 A HN 0.717 nan 8.150 nan 0.000 0.501 46 G N 0.458 109.308 108.800 0.083 0.000 2.727 46 G HA2 0.389 4.349 3.960 0.000 0.000 0.207 46 G HA3 0.389 4.349 3.960 0.000 0.000 0.207 46 G C -0.097 174.836 174.900 0.055 0.000 1.060 46 G CA 0.337 45.470 45.100 0.056 0.000 0.814 46 G HN 0.679 nan 8.290 nan 0.000 0.576 47 V N 2.647 122.603 119.914 0.070 0.000 2.347 47 V HA 0.487 4.607 4.120 0.000 0.000 0.280 47 V C -0.437 175.683 176.094 0.044 0.000 1.021 47 V CA -0.548 61.788 62.300 0.059 0.000 0.847 47 V CB 1.349 33.233 31.823 0.101 0.000 0.990 47 V HN 0.135 nan 8.190 nan 0.000 0.444 48 L N 4.418 125.672 121.223 0.050 0.000 2.307 48 L HA 0.568 4.908 4.340 0.000 0.000 0.284 48 L C 0.435 177.327 176.870 0.038 0.000 1.023 48 L CA -0.597 54.275 54.840 0.053 0.000 0.810 48 L CB 1.626 43.734 42.059 0.081 0.000 1.231 48 L HN 0.572 nan 8.230 nan 0.000 0.423 49 E N 1.130 121.348 120.200 0.030 0.000 2.408 49 E HA -0.048 4.302 4.350 0.000 0.000 0.259 49 E C 0.343 176.959 176.600 0.028 0.000 1.110 49 E CA -0.111 56.305 56.400 0.027 0.000 0.929 49 E CB 1.019 30.743 29.700 0.039 0.000 0.971 49 E HN 0.478 nan 8.360 nan 0.000 0.438 50 Q N 1.418 121.224 119.800 0.010 0.000 2.124 50 Q HA -0.140 4.200 4.340 0.000 0.000 0.202 50 Q C 1.941 177.911 176.000 -0.050 0.000 0.977 50 Q CA 2.039 57.834 55.803 -0.014 0.000 0.850 50 Q CB -0.394 28.328 28.738 -0.025 0.000 0.901 50 Q HN 0.815 nan 8.270 nan 0.000 0.429 51 G N 0.475 109.223 108.800 -0.086 0.000 2.469 51 G HA2 -0.334 3.626 3.960 0.000 0.000 0.220 51 G HA3 -0.334 3.626 3.960 0.000 0.000 0.220 51 G C 1.358 176.250 174.900 -0.013 0.000 1.136 51 G CA 1.230 46.204 45.100 -0.210 0.000 0.759 51 G HN 0.443 nan 8.290 nan 0.000 0.562 52 M N 0.399 120.048 119.600 0.081 0.000 2.156 52 M HA 0.103 4.583 4.480 0.000 0.000 0.264 52 M C 2.437 178.769 176.300 0.053 0.000 1.067 52 M CA 1.185 56.545 55.300 0.101 0.000 1.131 52 M CB -0.302 32.358 32.600 0.100 0.000 1.368 52 M HN -0.016 nan 8.290 nan 0.000 0.416 53 V N 1.000 120.930 119.914 0.027 0.000 2.332 53 V HA -0.288 3.832 4.120 0.000 0.000 0.248 53 V C 1.862 177.951 176.094 -0.008 0.000 1.055 53 V CA 2.186 64.489 62.300 0.005 0.000 1.038 53 V CB -1.097 30.723 31.823 -0.005 0.000 0.651 53 V HN 0.456 nan 8.190 nan 0.000 0.450 54 D N -0.478 119.908 120.400 -0.022 0.000 2.178 54 D HA -0.097 4.543 4.640 0.000 0.000 0.202 54 D C 1.898 178.192 176.300 -0.010 0.000 0.974 54 D CA 0.776 54.758 54.000 -0.029 0.000 0.841 54 D CB -0.117 40.644 40.800 -0.064 0.000 0.953 54 D HN 0.304 nan 8.370 nan 0.000 0.478 55 L N 0.336 121.566 121.223 0.013 0.000 2.109 55 L HA -0.078 4.262 4.340 0.000 0.000 0.207 55 L C 1.934 178.807 176.870 0.005 0.000 1.086 55 L CA 0.967 55.825 54.840 0.030 0.000 0.760 55 L CB -0.401 41.708 42.059 0.083 0.000 0.910 55 L HN -0.028 nan 8.230 nan 0.000 0.437 56 L N -0.529 120.702 121.223 0.012 0.000 2.083 56 L HA -0.166 4.174 4.340 0.000 0.000 0.209 56 L C 2.707 179.573 176.870 -0.007 0.000 1.083 56 L CA 1.542 56.386 54.840 0.007 0.000 0.752 56 L CB -1.069 41.002 42.059 0.020 0.000 0.899 56 L HN 0.314 nan 8.230 nan 0.000 0.433 57 R N -0.382 120.112 120.500 -0.010 0.000 2.075 57 R HA -0.178 4.162 4.340 0.000 0.000 0.232 57 R C 2.230 178.524 176.300 -0.011 0.000 1.126 57 R CA 1.425 57.517 56.100 -0.013 0.000 0.963 57 R CB -0.111 30.180 30.300 -0.016 0.000 0.858 57 R HN 0.397 nan 8.270 nan 0.000 0.435 58 E N -0.292 119.902 120.200 -0.010 0.000 2.118 58 E HA -0.187 4.163 4.350 0.000 0.000 0.195 58 E C 1.269 177.847 176.600 -0.036 0.000 0.992 58 E CA 1.278 57.672 56.400 -0.010 0.000 0.804 58 E CB -0.043 29.657 29.700 0.001 0.000 0.741 58 E HN 0.484 nan 8.360 nan 0.000 0.458 59 A N -0.301 122.488 122.820 -0.052 0.000 2.238 59 A HA 0.230 4.551 4.320 0.000 0.000 0.208 59 A C 1.601 179.171 177.584 -0.022 0.000 1.177 59 A CA 0.880 52.881 52.037 -0.060 0.000 0.804 59 A CB -0.318 18.642 19.000 -0.067 0.000 0.823 59 A HN 0.432 nan 8.150 nan 0.000 0.482 60 G N -1.764 107.029 108.800 -0.012 0.000 2.153 60 G HA2 -0.213 3.747 3.960 0.000 0.000 0.252 60 G HA3 -0.213 3.747 3.960 0.000 0.000 0.252 60 G C 0.297 175.199 174.900 0.003 0.000 0.994 60 G CA 0.330 45.429 45.100 -0.001 0.000 0.698 60 G HN 0.906 nan 8.290 nan 0.000 0.521 61 V N 1.511 121.426 119.914 0.002 0.000 2.776 61 V HA 0.304 4.424 4.120 0.000 0.000 0.332 61 V C 0.804 176.902 176.094 0.008 0.000 1.201 61 V CA 0.406 62.714 62.300 0.012 0.000 1.401 61 V CB 0.603 32.439 31.823 0.020 0.000 1.552 61 V HN 0.548 nan 8.190 nan 0.000 0.605 62 D N -0.357 120.036 120.400 -0.011 0.000 2.469 62 D HA 0.006 4.646 4.640 0.000 0.000 0.213 62 D C 1.615 177.879 176.300 -0.060 0.000 1.135 62 D CA -0.400 53.575 54.000 -0.041 0.000 0.834 62 D CB 0.288 41.062 40.800 -0.044 0.000 1.009 62 D HN 0.292 nan 8.370 nan 0.000 0.507 63 R N 1.279 121.760 120.500 -0.032 0.000 2.094 63 R HA -0.073 4.268 4.340 0.000 0.000 0.239 63 R C 2.137 178.410 176.300 -0.044 0.000 1.137 63 R CA 1.443 57.526 56.100 -0.029 0.000 0.943 63 R CB 0.108 30.404 30.300 -0.006 0.000 0.850 63 R HN 0.059 nan 8.270 nan 0.000 0.433 64 R N -0.231 120.251 120.500 -0.031 0.000 2.090 64 R HA -0.078 4.262 4.340 0.000 0.000 0.228 64 R C 2.382 178.568 176.300 -0.190 0.000 1.110 64 R CA 1.392 57.479 56.100 -0.022 0.000 0.973 64 R CB -0.322 30.034 30.300 0.093 0.000 0.869 64 R HN 0.349 nan 8.270 nan 0.000 0.440 65 M N 0.673 120.034 119.600 -0.397 0.000 2.086 65 M HA -0.138 4.342 4.480 0.000 0.000 0.261 65 M C 2.184 178.223 176.300 -0.435 0.000 1.067 65 M CA 1.980 56.763 55.300 -0.862 0.000 1.116 65 M CB -0.122 32.062 32.600 -0.694 0.000 1.348 65 M HN 0.192 nan 8.290 nan 0.000 0.407 66 A N 0.164 122.847 122.820 -0.227 0.000 2.019 66 A HA -0.195 4.126 4.320 0.000 0.000 0.219 66 A C 2.157 179.686 177.584 -0.092 0.000 1.164 66 A CA 1.776 53.735 52.037 -0.130 0.000 0.644 66 A CB -0.718 18.233 19.000 -0.082 0.000 0.805 66 A HN 0.656 nan 8.150 nan 0.000 0.449 67 R N -0.786 119.661 120.500 -0.088 0.000 2.062 67 R HA -0.078 4.262 4.340 0.000 0.000 0.226 67 R C 0.744 177.031 176.300 -0.022 0.000 1.125 67 R CA 1.635 57.712 56.100 -0.040 0.000 0.966 67 R CB -0.052 30.236 30.300 -0.019 0.000 0.861 67 R HN 0.359 nan 8.270 nan 0.000 0.433 68 D N -0.535 119.843 120.400 -0.037 0.000 2.392 68 D HA 0.106 4.746 4.640 0.000 0.000 0.206 68 D C 0.361 176.701 176.300 0.067 0.000 1.046 68 D CA 0.419 54.445 54.000 0.044 0.000 0.865 68 D CB 0.312 41.202 40.800 0.150 0.000 0.969 68 D HN 0.302 nan 8.370 nan 0.000 0.509 69 G N 1.039 109.784 108.800 -0.092 0.000 2.491 69 G HA2 0.336 4.297 3.960 0.000 0.000 0.242 69 G HA3 0.336 4.297 3.960 0.000 0.000 0.242 69 G C -0.185 174.752 174.900 0.060 0.000 1.266 69 G CA -0.267 44.827 45.100 -0.010 0.000 0.844 69 G HN -0.026 nan 8.290 nan 0.000 0.571 70 L N 2.074 123.367 121.223 0.117 0.000 2.282 70 L HA 0.325 4.665 4.340 0.000 0.000 0.288 70 L C 0.328 177.322 176.870 0.207 0.000 1.033 70 L CA -0.848 54.094 54.840 0.170 0.000 0.807 70 L CB 1.168 43.381 42.059 0.257 0.000 1.209 70 L HN 0.154 nan 8.230 nan 0.000 0.423 71 V N 3.892 123.929 119.914 0.204 0.000 2.498 71 V HA 0.285 4.405 4.120 0.000 0.000 0.279 71 V C 0.148 176.445 176.094 0.338 0.000 1.048 71 V CA -0.466 61.953 62.300 0.198 0.000 0.967 71 V CB 0.803 32.694 31.823 0.114 0.000 0.988 71 V HN 0.623 nan 8.190 nan 0.000 0.473 72 H N 3.522 122.642 119.070 0.083 0.000 2.495 72 H HA 0.366 4.922 4.556 0.000 0.000 0.348 72 H C 0.038 175.412 175.328 0.078 0.000 1.113 72 H CA -0.617 55.477 56.048 0.076 0.000 1.195 72 H CB 2.323 32.133 29.762 0.080 0.000 1.521 72 H HN 0.695 nan 8.280 nan 0.000 0.509 73 E N 2.030 122.307 120.200 0.128 0.000 2.476 73 E HA 0.175 4.525 4.350 0.000 0.000 0.199 73 E C 0.662 177.305 176.600 0.071 0.000 1.021 73 E CA -0.227 56.231 56.400 0.096 0.000 0.907 73 E CB 1.311 31.055 29.700 0.072 0.000 0.974 73 E HN 0.680 nan 8.360 nan 0.000 0.489 74 G N 0.422 109.249 108.800 0.045 0.000 2.649 74 G HA2 0.488 4.448 3.960 0.000 0.000 0.290 74 G HA3 0.488 4.448 3.960 0.000 0.000 0.290 74 G C -1.854 173.035 174.900 -0.019 0.000 1.426 74 G CA -0.437 44.666 45.100 0.006 0.000 0.794 74 G HN -0.013 nan 8.290 nan 0.000 0.483 75 V N -0.493 119.388 119.914 -0.055 0.000 2.888 75 V HA 0.648 4.768 4.120 0.000 0.000 0.309 75 V C -1.113 174.973 176.094 -0.013 0.000 1.114 75 V CA -0.763 61.508 62.300 -0.048 0.000 0.940 75 V CB 2.109 33.800 31.823 -0.220 0.000 1.021 75 V HN 0.833 nan 8.190 nan 0.000 0.426 76 E N 5.454 125.679 120.200 0.041 0.000 2.204 76 E HA 0.572 4.922 4.350 0.000 0.000 0.276 76 E C -1.101 175.574 176.600 0.126 0.000 0.974 76 E CA -0.615 55.823 56.400 0.063 0.000 0.815 76 E CB 2.511 32.239 29.700 0.046 0.000 1.119 76 E HN 0.533 nan 8.360 nan 0.000 0.393 77 I N 1.812 122.456 120.570 0.124 0.000 2.433 77 I HA 0.422 4.592 4.170 0.000 0.000 0.292 77 I C -0.454 175.782 176.117 0.199 0.000 1.001 77 I CA -0.795 60.604 61.300 0.166 0.000 1.119 77 I CB 1.753 39.830 38.000 0.128 0.000 1.289 77 I HN 0.475 nan 8.210 nan 0.000 0.438 78 A N 7.395 130.324 122.820 0.181 0.000 2.303 78 A HA 0.860 5.180 4.320 0.000 0.000 0.320 78 A C -0.946 176.784 177.584 0.243 0.000 1.192 78 A CA -0.320 51.808 52.037 0.150 0.000 0.821 78 A CB 0.596 19.632 19.000 0.059 0.000 1.188 78 A HN 0.626 nan 8.150 nan 0.000 0.492 79 F N -0.204 119.747 119.950 0.002 0.000 2.641 79 F HA 0.661 5.188 4.527 0.000 0.000 0.308 79 F C 0.299 176.089 175.800 -0.017 0.000 1.105 79 F CA -0.604 57.390 58.000 -0.011 0.000 0.964 79 F CB 1.247 40.240 39.000 -0.011 0.000 1.294 79 F HN 1.672 nan 8.300 nan 0.000 0.442 80 A N 1.908 124.679 122.820 -0.082 0.000 2.511 80 A HA 0.264 4.584 4.320 0.000 0.000 0.297 80 A C 1.747 179.194 177.584 -0.230 0.000 1.476 80 A CA 1.565 53.502 52.037 -0.167 0.000 0.757 80 A CB -2.202 16.713 19.000 -0.142 0.000 1.072 80 A HN 3.033 nan 8.150 nan 0.000 0.413 81 G N -1.652 107.053 108.800 -0.159 0.000 2.175 81 G HA2 -0.190 3.770 3.960 0.000 0.000 0.265 81 G HA3 -0.190 3.770 3.960 0.000 0.000 0.265 81 G C 0.026 174.825 174.900 -0.169 0.000 0.979 81 G CA 1.556 46.578 45.100 -0.131 0.000 0.663 81 G HN 2.414 nan 8.290 nan 0.000 0.533 82 Q N -1.000 118.637 119.800 -0.271 0.000 2.397 82 Q HA 0.742 5.083 4.340 0.000 0.000 0.275 82 Q C -0.697 175.196 176.000 -0.178 0.000 1.090 82 Q CA -1.202 54.455 55.803 -0.242 0.000 0.809 82 Q CB 1.642 30.183 28.738 -0.328 0.000 1.362 82 Q HN 0.360 nan 8.270 nan 0.000 0.431 83 R N 1.470 121.923 120.500 -0.077 0.000 2.445 83 R HA 0.578 4.918 4.340 0.000 0.000 0.308 83 R C -0.692 175.622 176.300 0.024 0.000 0.961 83 R CA -0.918 55.179 56.100 -0.005 0.000 0.862 83 R CB 1.375 31.678 30.300 0.004 0.000 1.144 83 R HN 0.415 nan 8.270 nan 0.000 0.447 84 R N 2.589 123.136 120.500 0.079 0.000 2.439 84 R HA 0.298 4.638 4.340 0.000 0.000 0.310 84 R C -0.490 175.852 176.300 0.070 0.000 0.955 84 R CA -0.855 55.297 56.100 0.088 0.000 0.853 84 R CB 1.816 32.210 30.300 0.156 0.000 1.171 84 R HN 0.535 nan 8.270 nan 0.000 0.449 85 R N 3.341 123.869 120.500 0.046 0.000 2.308 85 R HA 0.387 4.727 4.340 0.000 0.000 0.305 85 R C -0.297 176.018 176.300 0.025 0.000 1.053 85 R CA -0.360 55.758 56.100 0.030 0.000 0.957 85 R CB 0.635 30.951 30.300 0.026 0.000 1.022 85 R HN 0.556 nan 8.270 nan 0.000 0.461 86 I N 4.012 124.587 120.570 0.008 0.000 2.306 86 I HA 0.059 4.229 4.170 0.000 0.000 0.288 86 I C -0.082 176.034 176.117 -0.001 0.000 1.036 86 I CA -0.426 60.875 61.300 0.001 0.000 1.221 86 I CB 1.268 39.254 38.000 -0.023 0.000 1.385 86 I HN 0.498 nan 8.210 nan 0.000 0.472 87 D N 7.360 127.767 120.400 0.013 0.000 2.367 87 D HA 0.091 4.731 4.640 0.000 0.000 0.255 87 D C 1.058 177.374 176.300 0.026 0.000 1.300 87 D CA 0.162 54.175 54.000 0.020 0.000 0.959 87 D CB 0.913 41.726 40.800 0.023 0.000 1.064 87 D HN 0.488 nan 8.370 nan 0.000 0.509 88 L N 3.404 124.648 121.223 0.034 0.000 2.056 88 L HA -0.135 4.205 4.340 0.000 0.000 0.207 88 L C 2.551 179.454 176.870 0.055 0.000 1.078 88 L CA 0.837 55.711 54.840 0.056 0.000 0.749 88 L CB -0.232 41.886 42.059 0.099 0.000 0.901 88 L HN 0.343 nan 8.230 nan 0.000 0.433 89 K N -0.075 120.357 120.400 0.054 0.000 2.026 89 K HA -0.196 4.124 4.320 0.000 0.000 0.208 89 K C 2.460 179.079 176.600 0.032 0.000 1.048 89 K CA 1.193 57.508 56.287 0.046 0.000 0.929 89 K CB -0.015 32.513 32.500 0.047 0.000 0.713 89 K HN 0.100 nan 8.250 nan 0.000 0.439 90 R N 0.591 121.108 120.500 0.028 0.000 2.070 90 R HA -0.090 4.250 4.340 0.000 0.000 0.233 90 R C 2.110 178.420 176.300 0.017 0.000 1.137 90 R CA 1.081 57.193 56.100 0.020 0.000 0.945 90 R CB -0.348 29.963 30.300 0.018 0.000 0.845 90 R HN 0.199 nan 8.270 nan 0.000 0.430 91 L N 1.026 122.260 121.223 0.018 0.000 2.395 91 L HA -0.036 4.305 4.340 0.000 0.000 0.218 91 L C 2.032 178.910 176.870 0.013 0.000 1.130 91 L CA 1.454 56.302 54.840 0.013 0.000 0.826 91 L CB -0.834 41.233 42.059 0.013 0.000 0.941 91 L HN 0.250 nan 8.230 nan 0.000 0.451 92 S N -1.584 114.128 115.700 0.020 0.000 2.556 92 S HA 0.262 4.732 4.470 0.000 0.000 0.216 92 S C 1.234 175.840 174.600 0.011 0.000 0.970 92 S CA 0.262 58.472 58.200 0.016 0.000 0.912 92 S CB 0.313 63.530 63.200 0.028 0.000 0.790 92 S HN 0.448 nan 8.310 nan 0.000 0.504 93 G N 0.545 109.352 108.800 0.012 0.000 2.341 93 G HA2 0.241 4.201 3.960 0.000 0.000 0.278 93 G HA3 0.241 4.201 3.960 0.000 0.000 0.278 93 G C 0.969 175.875 174.900 0.011 0.000 1.111 93 G CA 0.127 45.233 45.100 0.009 0.000 0.982 93 G HN 1.762 nan 8.290 nan 0.000 0.502 94 G N -1.137 107.673 108.800 0.017 0.000 2.184 94 G HA2 -0.267 3.693 3.960 0.000 0.000 0.264 94 G HA3 -0.267 3.693 3.960 0.000 0.000 0.264 94 G C 0.615 175.530 174.900 0.025 0.000 0.975 94 G CA 1.094 46.206 45.100 0.020 0.000 0.642 94 G HN 1.108 nan 8.290 nan 0.000 0.536 95 K N 1.288 121.705 120.400 0.028 0.000 2.202 95 K HA 0.553 4.873 4.320 0.000 0.000 0.264 95 K C 0.776 177.413 176.600 0.061 0.000 1.010 95 K CA 0.602 56.909 56.287 0.035 0.000 0.940 95 K CB 1.212 33.729 32.500 0.029 0.000 0.983 95 K HN 0.578 nan 8.250 nan 0.000 0.475 96 T N -2.987 111.609 114.554 0.070 0.000 2.773 96 T HA 0.660 5.010 4.350 0.000 0.000 0.278 96 T C 0.081 174.854 174.700 0.121 0.000 1.011 96 T CA -0.875 61.288 62.100 0.105 0.000 1.014 96 T CB 1.190 70.117 68.868 0.098 0.000 1.293 96 T HN 0.367 nan 8.240 nan 0.000 0.554 97 V N -2.220 117.791 119.914 0.162 0.000 3.046 97 V HA 0.871 4.992 4.120 0.000 0.000 0.316 97 V C -0.506 175.647 176.094 0.099 0.000 1.104 97 V CA -0.813 61.568 62.300 0.136 0.000 1.006 97 V CB 1.569 33.509 31.823 0.196 0.000 1.058 97 V HN 1.070 nan 8.190 nan 0.000 0.440 98 T N 1.846 116.433 114.554 0.056 0.000 2.807 98 T HA 0.593 4.944 4.350 0.000 0.000 0.279 98 T C -0.523 174.181 174.700 0.006 0.000 0.993 98 T CA -0.304 61.817 62.100 0.035 0.000 0.970 98 T CB 1.513 70.403 68.868 0.038 0.000 0.950 98 T HN 0.676 nan 8.240 nan 0.000 0.441 99 V N 4.980 124.861 119.914 -0.055 0.000 2.333 99 V HA 0.466 4.586 4.120 0.000 0.000 0.274 99 V C -1.104 175.073 176.094 0.138 0.000 1.028 99 V CA -0.510 61.767 62.300 -0.039 0.000 0.851 99 V CB 0.182 31.866 31.823 -0.232 0.000 1.000 99 V HN 0.818 nan 8.190 nan 0.000 0.456 100 Y N 3.647 123.937 120.300 -0.016 0.000 2.358 100 Y HA 0.624 5.174 4.550 0.000 0.000 0.324 100 Y C 0.412 176.316 175.900 0.007 0.000 1.123 100 Y CA -0.841 57.261 58.100 0.002 0.000 1.067 100 Y CB 1.596 40.061 38.460 0.008 0.000 1.230 100 Y HN 0.691 nan 8.280 nan 0.000 0.429 101 G N 3.844 112.454 108.800 -0.318 0.000 2.491 101 G HA2 0.083 4.043 3.960 0.000 0.000 0.238 101 G HA3 0.083 4.043 3.960 0.000 0.000 0.238 101 G C 0.521 175.278 174.900 -0.238 0.000 1.277 101 G CA -0.103 44.862 45.100 -0.225 0.000 0.851 101 G HN 0.903 nan 8.290 nan 0.000 0.573 102 Q N 0.507 120.245 119.800 -0.104 0.000 2.135 102 Q HA -0.161 4.179 4.340 0.000 0.000 0.204 102 Q C 2.512 178.460 176.000 -0.086 0.000 0.981 102 Q CA 2.072 57.837 55.803 -0.063 0.000 0.856 102 Q CB -0.190 28.537 28.738 -0.018 0.000 0.902 102 Q HN 0.689 nan 8.270 nan 0.000 0.425 103 T N 0.551 115.041 114.554 -0.106 0.000 2.684 103 T HA -0.186 4.164 4.350 0.000 0.000 0.267 103 T C 1.421 176.046 174.700 -0.126 0.000 1.036 103 T CA 1.652 63.692 62.100 -0.101 0.000 1.148 103 T CB -0.211 68.596 68.868 -0.103 0.000 0.863 103 T HN 0.327 nan 8.240 nan 0.000 0.436 104 E N 0.513 120.571 120.200 -0.237 0.000 2.047 104 E HA -0.034 4.316 4.350 0.000 0.000 0.191 104 E C 2.406 178.913 176.600 -0.154 0.000 0.987 104 E CA 0.503 56.722 56.400 -0.301 0.000 0.799 104 E CB -0.717 28.513 29.700 -0.784 0.000 0.752 104 E HN 0.218 nan 8.360 nan 0.000 0.449 105 V N 0.756 120.583 119.914 -0.145 0.000 2.282 105 V HA -0.328 3.792 4.120 0.000 0.000 0.249 105 V C 2.159 178.280 176.094 0.045 0.000 1.057 105 V CA 2.331 64.672 62.300 0.067 0.000 1.032 105 V CB -0.886 30.982 31.823 0.074 0.000 0.645 105 V HN 0.358 nan 8.190 nan 0.000 0.447 106 T N -0.596 113.962 114.554 0.006 0.000 2.746 106 T HA -0.215 4.135 4.350 0.000 0.000 0.267 106 T C 2.042 176.755 174.700 0.023 0.000 1.039 106 T CA 1.668 63.780 62.100 0.019 0.000 1.142 106 T CB -0.283 68.590 68.868 0.010 0.000 0.866 106 T HN 0.395 nan 8.240 nan 0.000 0.444 107 R N 0.960 121.463 120.500 0.006 0.000 2.091 107 R HA -0.154 4.186 4.340 0.000 0.000 0.238 107 R C 1.790 178.110 176.300 0.032 0.000 1.136 107 R CA 1.892 57.998 56.100 0.011 0.000 0.959 107 R CB -0.308 29.989 30.300 -0.006 0.000 0.856 107 R HN 0.301 nan 8.270 nan 0.000 0.437 108 D N 0.623 121.054 120.400 0.053 0.000 2.117 108 D HA -0.161 4.479 4.640 0.000 0.000 0.197 108 D C 2.035 178.365 176.300 0.050 0.000 0.987 108 D CA 1.092 55.133 54.000 0.068 0.000 0.829 108 D CB -0.220 40.649 40.800 0.115 0.000 0.961 108 D HN 0.275 nan 8.370 nan 0.000 0.460 109 L N -0.052 121.200 121.223 0.048 0.000 2.056 109 L HA -0.122 4.219 4.340 0.000 0.000 0.207 109 L C 2.622 179.511 176.870 0.031 0.000 1.078 109 L CA 0.834 55.695 54.840 0.034 0.000 0.749 109 L CB -0.305 41.774 42.059 0.034 0.000 0.901 109 L HN 0.003 nan 8.230 nan 0.000 0.433 110 M N -0.724 118.901 119.600 0.042 0.000 2.080 110 M HA -0.273 4.207 4.480 0.000 0.000 0.260 110 M C 2.258 178.580 176.300 0.037 0.000 1.068 110 M CA 1.791 57.123 55.300 0.053 0.000 1.109 110 M CB -0.405 32.231 32.600 0.060 0.000 1.342 110 M HN 0.217 nan 8.290 nan 0.000 0.405 111 E N 0.134 120.350 120.200 0.028 0.000 2.077 111 E HA -0.199 4.151 4.350 0.000 0.000 0.193 111 E C 1.967 178.577 176.600 0.015 0.000 0.989 111 E CA 1.322 57.735 56.400 0.021 0.000 0.800 111 E CB 0.009 29.723 29.700 0.023 0.000 0.746 111 E HN 0.503 nan 8.360 nan 0.000 0.452 112 A N 1.155 123.984 122.820 0.015 0.000 1.877 112 A HA -0.211 4.109 4.320 0.000 0.000 0.216 112 A C 2.133 179.708 177.584 -0.015 0.000 1.186 112 A CA 1.650 53.691 52.037 0.007 0.000 0.620 112 A CB -0.522 18.484 19.000 0.011 0.000 0.822 112 A HN 0.166 nan 8.150 nan 0.000 0.443 113 R N -0.470 120.016 120.500 -0.023 0.000 2.081 113 R HA -0.156 4.184 4.340 0.000 0.000 0.235 113 R C 2.264 178.528 176.300 -0.060 0.000 1.131 113 R CA 1.670 57.732 56.100 -0.064 0.000 0.960 113 R CB -0.279 29.996 30.300 -0.041 0.000 0.856 113 R HN 0.690 nan 8.270 nan 0.000 0.436 114 E N -0.133 120.058 120.200 -0.015 0.000 2.038 114 E HA -0.221 4.130 4.350 0.000 0.000 0.195 114 E C 1.819 178.412 176.600 -0.013 0.000 1.000 114 E CA 1.351 57.750 56.400 -0.003 0.000 0.803 114 E CB -0.133 29.577 29.700 0.016 0.000 0.750 114 E HN 0.472 nan 8.360 nan 0.000 0.448 115 A N 0.899 123.714 122.820 -0.008 0.000 1.917 115 A HA -0.239 4.081 4.320 0.000 0.000 0.219 115 A C 2.532 180.113 177.584 -0.005 0.000 1.182 115 A CA 1.809 53.845 52.037 -0.002 0.000 0.633 115 A CB -1.129 17.875 19.000 0.007 0.000 0.819 115 A HN 0.647 nan 8.150 nan 0.000 0.448 116 C N -2.152 117.130 119.300 -0.030 0.000 2.576 116 C HA 0.490 4.951 4.460 0.000 0.000 0.267 116 C C 1.892 176.843 174.990 -0.066 0.000 1.364 116 C CA 0.155 59.157 59.018 -0.026 0.000 1.723 116 C CB -1.135 26.572 27.740 -0.056 0.000 1.778 116 C HN 1.811 nan 8.230 nan 0.000 0.572 117 G N 0.530 109.284 108.800 -0.076 0.000 2.143 117 G HA2 0.085 4.045 3.960 0.000 0.000 0.248 117 G HA3 0.085 4.045 3.960 0.000 0.000 0.248 117 G C 0.269 175.113 174.900 -0.094 0.000 0.991 117 G CA 0.398 45.466 45.100 -0.053 0.000 0.689 117 G HN 1.540 nan 8.290 nan 0.000 0.522 118 A N -0.117 122.576 122.820 -0.212 0.000 2.386 118 A HA 0.687 5.007 4.320 0.000 0.000 0.248 118 A C 0.903 178.428 177.584 -0.098 0.000 1.082 118 A CA 0.895 52.810 52.037 -0.204 0.000 0.789 118 A CB 0.334 19.112 19.000 -0.370 0.000 1.025 118 A HN 0.868 nan 8.150 nan 0.000 0.490 119 T N 2.329 116.846 114.554 -0.061 0.000 2.834 119 T HA 0.433 4.783 4.350 0.000 0.000 0.298 119 T C -0.033 174.617 174.700 -0.083 0.000 0.966 119 T CA 0.502 62.574 62.100 -0.048 0.000 1.141 119 T CB 0.117 68.968 68.868 -0.027 0.000 0.905 119 T HN 0.602 nan 8.240 nan 0.000 0.535 120 T N 2.990 117.492 114.554 -0.086 0.000 2.881 120 T HA 0.401 4.751 4.350 0.000 0.000 0.291 120 T C -0.282 174.305 174.700 -0.189 0.000 0.990 120 T CA -0.612 61.375 62.100 -0.188 0.000 0.976 120 T CB 1.239 69.974 68.868 -0.223 0.000 0.970 120 T HN 0.332 nan 8.240 nan 0.000 0.438 121 V N 4.684 124.443 119.914 -0.258 0.000 2.318 121 V HA 0.361 4.481 4.120 0.000 0.000 0.271 121 V C -0.653 175.303 176.094 -0.230 0.000 1.030 121 V CA -0.790 61.409 62.300 -0.168 0.000 0.844 121 V CB -0.430 31.281 31.823 -0.186 0.000 1.015 121 V HN 0.769 nan 8.190 nan 0.000 0.460 122 Y N 2.130 122.417 120.300 -0.022 0.000 2.334 122 Y HA 0.273 4.824 4.550 0.000 0.000 0.325 122 Y C 1.319 177.221 175.900 0.004 0.000 1.308 122 Y CA -0.353 57.739 58.100 -0.012 0.000 1.389 122 Y CB 0.456 38.917 38.460 0.003 0.000 1.328 122 Y HN 0.604 nan 8.280 nan 0.000 0.532 123 Q N -0.572 119.338 119.800 0.184 0.000 2.435 123 Q HA -0.240 4.100 4.340 0.000 0.000 0.286 123 Q C -0.597 175.461 176.000 0.096 0.000 1.229 123 Q CA 0.328 56.195 55.803 0.106 0.000 0.884 123 Q CB -1.251 27.544 28.738 0.096 0.000 1.245 123 Q HN 0.616 nan 8.270 nan 0.000 0.488 124 A N 0.289 123.146 122.820 0.061 0.000 2.544 124 A HA 0.589 4.909 4.320 0.000 0.000 0.301 124 A C 0.571 178.215 177.584 0.100 0.000 1.368 124 A CA 0.508 52.596 52.037 0.085 0.000 1.045 124 A CB 0.174 19.099 19.000 -0.126 0.000 1.129 124 A HN 0.493 nan 8.150 nan 0.000 0.540 125 A N 2.714 125.616 122.820 0.136 0.000 2.304 125 A HA 0.582 4.902 4.320 0.000 0.000 0.271 125 A C 0.582 178.227 177.584 0.102 0.000 1.091 125 A CA -0.432 51.657 52.037 0.087 0.000 0.812 125 A CB -0.003 19.035 19.000 0.064 0.000 1.056 125 A HN 0.921 nan 8.150 nan 0.000 0.489 126 E N -0.454 119.781 120.200 0.058 0.000 2.199 126 E HA -0.142 4.208 4.350 0.000 0.000 0.208 126 E C -0.208 176.441 176.600 0.083 0.000 1.310 126 E CA 0.798 57.230 56.400 0.053 0.000 0.709 126 E CB -2.375 27.352 29.700 0.044 0.000 1.127 126 E HN 0.454 nan 8.360 nan 0.000 0.354 127 V N 1.847 121.806 119.914 0.075 0.000 2.557 127 V HA -0.034 4.086 4.120 0.000 0.000 0.301 127 V C 1.087 177.191 176.094 0.017 0.000 1.026 127 V CA 0.686 63.033 62.300 0.078 0.000 1.137 127 V CB 0.450 32.283 31.823 0.017 0.000 0.917 127 V HN 0.183 nan 8.190 nan 0.000 0.484 128 R N 4.169 124.675 120.500 0.010 0.000 2.750 128 R HA 0.640 4.980 4.340 0.000 0.000 0.281 128 R C -1.415 174.701 176.300 -0.306 0.000 0.972 128 R CA -1.029 54.979 56.100 -0.153 0.000 0.912 128 R CB 1.962 32.160 30.300 -0.169 0.000 1.187 128 R HN 0.402 nan 8.270 nan 0.000 0.464 129 L N 3.140 124.095 121.223 -0.446 0.000 2.329 129 L HA 0.472 4.813 4.340 0.000 0.000 0.279 129 L C -0.156 176.319 176.870 -0.659 0.000 1.014 129 L CA -0.212 54.388 54.840 -0.402 0.000 0.814 129 L CB 1.051 42.989 42.059 -0.202 0.000 1.257 129 L HN 0.429 nan 8.230 nan 0.000 0.424 130 H N 2.063 120.914 119.070 -0.366 0.000 2.851 130 H HA 0.294 4.850 4.556 0.000 0.000 0.372 130 H C -0.833 174.257 175.328 -0.396 0.000 1.158 130 H CA -0.759 54.981 56.048 -0.513 0.000 1.159 130 H CB 1.972 31.047 29.762 -1.146 0.000 1.757 130 H HN 0.491 nan 8.280 nan 0.000 0.546 131 D N 1.560 121.914 120.400 -0.077 0.000 2.705 131 D HA -0.159 4.481 4.640 0.000 0.000 0.240 131 D C 1.183 177.470 176.300 -0.022 0.000 1.137 131 D CA 0.411 54.411 54.000 0.001 0.000 0.677 131 D CB -1.175 39.688 40.800 0.106 0.000 1.049 131 D HN 0.509 nan 8.370 nan 0.000 0.427 132 L N -0.333 120.865 121.223 -0.042 0.000 2.191 132 L HA -0.174 4.166 4.340 0.000 0.000 0.212 132 L C 2.009 178.796 176.870 -0.138 0.000 1.103 132 L CA 1.153 55.948 54.840 -0.075 0.000 0.769 132 L CB -0.205 41.834 42.059 -0.032 0.000 0.908 132 L HN 0.273 nan 8.230 nan 0.000 0.438 133 Q N -0.039 119.691 119.800 -0.116 0.000 2.201 133 Q HA 0.200 4.540 4.340 0.000 0.000 0.217 133 Q C 0.756 176.718 176.000 -0.064 0.000 0.860 133 Q CA -0.123 55.601 55.803 -0.131 0.000 0.984 133 Q CB 0.746 29.415 28.738 -0.116 0.000 1.095 133 Q HN 0.394 nan 8.270 nan 0.000 0.477 134 G N 0.562 109.338 108.800 -0.041 0.000 2.568 134 G HA2 0.129 4.090 3.960 0.000 0.000 0.293 134 G HA3 0.129 4.090 3.960 0.000 0.000 0.293 134 G C 0.630 175.510 174.900 -0.032 0.000 1.347 134 G CA -0.346 44.745 45.100 -0.016 0.000 1.039 134 G HN -0.002 nan 8.290 nan 0.000 0.523 135 E N -0.338 119.849 120.200 -0.022 0.000 2.170 135 E HA -0.029 4.321 4.350 0.000 0.000 0.191 135 E C 0.695 177.266 176.600 -0.047 0.000 0.981 135 E CA 0.564 56.939 56.400 -0.041 0.000 0.830 135 E CB 0.097 29.781 29.700 -0.026 0.000 0.775 135 E HN 0.436 nan 8.360 nan 0.000 0.470 136 R N 1.457 121.955 120.500 -0.003 0.000 2.724 136 R HA 0.348 4.688 4.340 0.000 0.000 0.284 136 R C -2.639 173.726 176.300 0.108 0.000 1.481 136 R CA -2.605 53.513 56.100 0.031 0.000 1.652 136 R CB -0.763 29.556 30.300 0.032 0.000 1.175 136 R HN -0.126 nan 8.270 nan 0.000 0.613 137 P HA 0.039 nan 4.420 nan 0.000 0.268 137 P C -0.916 176.519 177.300 0.224 0.000 1.208 137 P CA 0.083 63.245 63.100 0.104 0.000 0.777 137 P CB 0.355 32.066 31.700 0.019 0.000 0.875 138 Y N -1.551 118.799 120.300 0.084 0.000 2.597 138 Y HA 0.675 5.225 4.550 0.000 0.000 0.340 138 Y C -1.531 174.482 175.900 0.189 0.000 1.097 138 Y CA -1.556 56.611 58.100 0.112 0.000 1.037 138 Y CB 0.688 39.197 38.460 0.081 0.000 1.305 138 Y HN 0.090 nan 8.280 nan 0.000 0.463 139 V N 2.201 122.302 119.914 0.311 0.000 2.495 139 V HA 0.685 4.805 4.120 0.000 0.000 0.298 139 V C -0.326 176.016 176.094 0.413 0.000 1.031 139 V CA -0.315 62.140 62.300 0.259 0.000 0.871 139 V CB 1.812 33.745 31.823 0.184 0.000 0.988 139 V HN 1.022 nan 8.190 nan 0.000 0.432 140 T N 1.906 116.702 114.554 0.403 0.000 2.888 140 T HA 0.918 5.269 4.350 0.000 0.000 0.284 140 T C -0.787 174.131 174.700 0.363 0.000 1.017 140 T CA -0.561 61.744 62.100 0.342 0.000 1.022 140 T CB 1.878 70.920 68.868 0.291 0.000 1.013 140 T HN 0.759 nan 8.240 nan 0.000 0.465 141 F N -1.608 118.391 119.950 0.081 0.000 2.741 141 F HA 0.787 5.314 4.527 0.000 0.000 0.313 141 F C -1.252 174.571 175.800 0.038 0.000 1.153 141 F CA -1.357 56.671 58.000 0.047 0.000 0.931 141 F CB 1.168 40.186 39.000 0.030 0.000 1.335 141 F HN 0.586 nan 8.300 nan 0.000 0.460 142 E N 1.163 121.448 120.200 0.141 0.000 2.171 142 E HA 0.522 4.872 4.350 0.000 0.000 0.271 142 E C -1.265 175.417 176.600 0.137 0.000 0.916 142 E CA -1.055 55.366 56.400 0.035 0.000 0.774 142 E CB 2.357 32.082 29.700 0.041 0.000 1.128 142 E HN 0.608 nan 8.360 nan 0.000 0.403 143 R N 2.561 123.099 120.500 0.064 0.000 2.513 143 R HA 0.125 4.465 4.340 0.000 0.000 0.301 143 R C -1.119 175.211 176.300 0.051 0.000 0.968 143 R CA -0.385 55.783 56.100 0.113 0.000 0.872 143 R CB 0.575 30.975 30.300 0.168 0.000 1.177 143 R HN 0.668 nan 8.270 nan 0.000 0.444 144 D N 2.787 123.218 120.400 0.051 0.000 2.733 144 D HA -0.224 4.417 4.640 0.000 0.000 0.232 144 D C 0.759 177.067 176.300 0.015 0.000 1.161 144 D CA 1.476 55.494 54.000 0.030 0.000 0.653 144 D CB -1.305 39.512 40.800 0.028 0.000 1.052 144 D HN 1.025 nan 8.370 nan 0.000 0.424 145 G N -0.796 108.012 108.800 0.013 0.000 2.284 145 G HA2 -0.350 3.610 3.960 0.000 0.000 0.247 145 G HA3 -0.350 3.610 3.960 0.000 0.000 0.247 145 G C 0.040 174.932 174.900 -0.014 0.000 1.012 145 G CA 0.362 45.463 45.100 0.001 0.000 0.618 145 G HN 1.060 nan 8.290 nan 0.000 0.521 146 E N 0.347 120.531 120.200 -0.026 0.000 2.227 146 E HA 0.676 5.027 4.350 0.000 0.000 0.282 146 E C -0.044 176.497 176.600 -0.098 0.000 1.015 146 E CA -1.060 55.309 56.400 -0.051 0.000 0.823 146 E CB 1.373 31.043 29.700 -0.051 0.000 1.081 146 E HN 0.220 nan 8.360 nan 0.000 0.396 147 R N 3.641 124.080 120.500 -0.102 0.000 2.248 147 R HA 0.266 4.606 4.340 0.000 0.000 0.328 147 R C -0.939 175.227 176.300 -0.222 0.000 1.067 147 R CA -0.075 55.936 56.100 -0.149 0.000 0.924 147 R CB 0.114 30.366 30.300 -0.080 0.000 1.013 147 R HN 0.597 nan 8.270 nan 0.000 0.454 148 L N 3.734 124.696 121.223 -0.436 0.000 2.334 148 L HA 0.619 4.959 4.340 0.000 0.000 0.272 148 L C 0.201 176.812 176.870 -0.430 0.000 1.020 148 L CA -1.119 53.429 54.840 -0.486 0.000 0.812 148 L CB 1.807 43.462 42.059 -0.673 0.000 1.264 148 L HN 0.504 nan 8.230 nan 0.000 0.439 149 R N 1.938 122.336 120.500 -0.170 0.000 2.445 149 R HA 0.643 4.983 4.340 0.000 0.000 0.308 149 R C -1.598 174.782 176.300 0.133 0.000 0.961 149 R CA -0.709 55.405 56.100 0.024 0.000 0.862 149 R CB 1.622 31.914 30.300 -0.014 0.000 1.144 149 R HN 0.512 nan 8.270 nan 0.000 0.447 150 L N 4.123 125.512 121.223 0.277 0.000 2.319 150 L HA 0.442 4.783 4.340 0.000 0.000 0.281 150 L C -1.240 175.756 176.870 0.211 0.000 1.005 150 L CA -0.273 54.716 54.840 0.249 0.000 0.828 150 L CB 1.737 43.984 42.059 0.313 0.000 1.227 150 L HN 0.654 nan 8.230 nan 0.000 0.415 151 D N 4.478 124.962 120.400 0.140 0.000 2.255 151 D HA 0.565 5.205 4.640 0.000 0.000 0.249 151 D C -0.510 175.855 176.300 0.107 0.000 1.078 151 D CA 0.157 54.233 54.000 0.126 0.000 0.896 151 D CB 1.618 42.452 40.800 0.057 0.000 1.194 151 D HN 0.827 nan 8.370 nan 0.000 0.429 152 C N -0.361 118.999 119.300 0.101 0.000 3.320 152 C HA 0.397 4.857 4.460 0.000 0.000 0.335 152 C C 0.613 175.621 174.990 0.030 0.000 1.430 152 C CA -0.704 58.363 59.018 0.081 0.000 1.271 152 C CB 1.485 29.286 27.740 0.101 0.000 1.609 152 C HN 0.528 nan 8.230 nan 0.000 0.457 153 D N -0.599 119.804 120.400 0.004 0.000 2.262 153 D HA 0.174 4.814 4.640 0.000 0.000 0.212 153 D C -0.351 175.667 176.300 -0.469 0.000 0.964 153 D CA 1.655 55.514 54.000 -0.235 0.000 0.875 153 D CB 0.167 40.815 40.800 -0.253 0.000 0.996 153 D HN 0.674 nan 8.370 nan 0.000 0.497 154 Y N -0.584 119.810 120.300 0.157 0.000 2.553 154 Y HA 0.502 5.052 4.550 0.000 0.000 0.347 154 Y C -0.328 175.660 175.900 0.145 0.000 1.019 154 Y CA -0.931 57.275 58.100 0.176 0.000 1.032 154 Y CB 2.045 40.646 38.460 0.236 0.000 1.284 154 Y HN -0.341 nan 8.280 nan 0.000 0.466 155 I N 1.941 122.699 120.570 0.314 0.000 2.465 155 I HA 0.691 4.861 4.170 0.000 0.000 0.291 155 I C -0.721 175.518 176.117 0.204 0.000 1.014 155 I CA -1.043 60.369 61.300 0.186 0.000 1.093 155 I CB 1.938 39.991 38.000 0.088 0.000 1.267 155 I HN 0.719 nan 8.210 nan 0.000 0.431 156 A N 4.494 127.399 122.820 0.142 0.000 2.256 156 A HA 0.683 5.003 4.320 0.000 0.000 0.317 156 A C 0.283 177.906 177.584 0.064 0.000 1.318 156 A CA -0.527 51.580 52.037 0.116 0.000 0.894 156 A CB 0.572 19.618 19.000 0.076 0.000 1.165 156 A HN 0.870 nan 8.150 nan 0.000 0.525 157 G N 0.923 109.758 108.800 0.059 0.000 2.448 157 G HA2 0.409 4.369 3.960 0.000 0.000 0.309 157 G HA3 0.409 4.369 3.960 0.000 0.000 0.309 157 G C 0.043 174.956 174.900 0.022 0.000 1.027 157 G CA -0.149 44.966 45.100 0.025 0.000 1.104 157 G HN 0.755 nan 8.290 nan 0.000 0.428 158 C N 2.957 122.263 119.300 0.009 0.000 2.624 158 C HA 0.223 4.683 4.460 0.000 0.000 0.263 158 C C 0.729 175.718 174.990 -0.003 0.000 1.587 158 C CA -1.008 58.015 59.018 0.007 0.000 1.718 158 C CB -0.609 27.137 27.740 0.011 0.000 3.050 158 C HN 0.809 nan 8.230 nan 0.000 0.517 159 D N -0.217 120.176 120.400 -0.012 0.000 2.463 159 D HA 0.360 5.000 4.640 0.000 0.000 0.224 159 D C 1.064 177.360 176.300 -0.006 0.000 1.174 159 D CA 0.434 54.427 54.000 -0.011 0.000 0.829 159 D CB -0.090 40.696 40.800 -0.024 0.000 0.993 159 D HN 0.507 nan 8.370 nan 0.000 0.497 160 G N 0.603 109.399 108.800 -0.007 0.000 2.752 160 G HA2 -0.352 3.608 3.960 0.000 0.000 0.234 160 G HA3 -0.352 3.608 3.960 0.000 0.000 0.234 160 G C 0.251 175.132 174.900 -0.031 0.000 1.367 160 G CA -0.187 44.917 45.100 0.006 0.000 0.879 160 G HN 0.161 nan 8.290 nan 0.000 0.563 161 F N 0.321 120.150 119.950 -0.202 0.000 2.216 161 F HA 0.051 4.578 4.527 0.000 0.000 0.300 161 F C 2.314 177.839 175.800 -0.458 0.000 1.085 161 F CA 2.417 60.176 58.000 -0.402 0.000 1.326 161 F CB 0.062 38.725 39.000 -0.561 0.000 1.027 161 F HN 0.472 nan 8.300 nan 0.000 0.497 162 H N -0.624 118.332 119.070 -0.190 0.000 2.507 162 H HA 0.318 4.875 4.556 0.000 0.000 0.294 162 H C 1.062 176.289 175.328 -0.169 0.000 1.064 162 H CA 0.392 56.301 56.048 -0.231 0.000 1.138 162 H CB -0.596 29.113 29.762 -0.087 0.000 1.515 162 H HN 0.179 nan 8.280 nan 0.000 0.547 163 G N 0.379 109.125 108.800 -0.090 0.000 2.562 163 G HA2 0.176 4.136 3.960 0.000 0.000 0.275 163 G HA3 0.176 4.136 3.960 0.000 0.000 0.275 163 G C 0.983 175.832 174.900 -0.085 0.000 1.196 163 G CA -0.460 44.601 45.100 -0.064 0.000 0.908 163 G HN 0.230 nan 8.290 nan 0.000 0.524 164 I N 0.545 121.076 120.570 -0.065 0.000 2.676 164 I HA -0.085 4.085 4.170 0.000 0.000 0.259 164 I C 2.705 178.778 176.117 -0.074 0.000 1.194 164 I CA 1.751 63.009 61.300 -0.070 0.000 1.473 164 I CB -0.019 37.945 38.000 -0.060 0.000 1.096 164 I HN 0.467 nan 8.210 nan 0.000 0.443 165 S N -0.134 115.527 115.700 -0.064 0.000 2.414 165 S HA -0.140 4.330 4.470 0.000 0.000 0.227 165 S C 2.255 176.824 174.600 -0.052 0.000 1.022 165 S CA 0.590 58.757 58.200 -0.054 0.000 0.958 165 S CB -0.598 62.582 63.200 -0.033 0.000 0.797 165 S HN 0.513 nan 8.310 nan 0.000 0.493 166 R N 1.227 121.690 120.500 -0.061 0.000 2.115 166 R HA 0.019 4.359 4.340 0.000 0.000 0.230 166 R C 2.273 178.533 176.300 -0.065 0.000 1.111 166 R CA 1.318 57.389 56.100 -0.048 0.000 0.976 166 R CB -0.247 30.024 30.300 -0.048 0.000 0.870 166 R HN 0.557 nan 8.270 nan 0.000 0.445 167 Q N -0.684 119.064 119.800 -0.086 0.000 2.437 167 Q HA -0.010 4.330 4.340 0.000 0.000 0.210 167 Q C 1.272 177.223 176.000 -0.082 0.000 0.972 167 Q CA 1.164 56.916 55.803 -0.084 0.000 0.903 167 Q CB 0.425 29.110 28.738 -0.088 0.000 0.967 167 Q HN 0.205 nan 8.270 nan 0.000 0.486 168 S N 0.155 115.806 115.700 -0.082 0.000 2.593 168 S HA 0.162 4.632 4.470 0.000 0.000 0.217 168 S C 0.545 175.090 174.600 -0.091 0.000 0.966 168 S CA 0.034 58.182 58.200 -0.087 0.000 0.914 168 S CB 0.267 63.413 63.200 -0.090 0.000 0.776 168 S HN 0.229 nan 8.310 nan 0.000 0.523 169 I N 2.963 123.462 120.570 -0.118 0.000 2.365 169 I HA 0.249 4.419 4.170 0.000 0.000 0.291 169 I C -2.490 173.487 176.117 -0.234 0.000 1.004 169 I CA -2.653 58.505 61.300 -0.235 0.000 1.311 169 I CB 0.875 38.757 38.000 -0.197 0.000 1.401 169 I HN -0.181 nan 8.210 nan 0.000 0.491 170 P HA -0.104 nan 4.420 nan 0.000 0.255 170 P C 0.547 177.757 177.300 -0.150 0.000 1.161 170 P CA 0.250 63.242 63.100 -0.180 0.000 0.768 170 P CB 0.647 32.242 31.700 -0.175 0.000 0.746 171 A N 4.646 127.406 122.820 -0.100 0.000 1.997 171 A HA -0.265 4.055 4.320 0.000 0.000 0.221 171 A C 1.804 179.346 177.584 -0.071 0.000 1.172 171 A CA 1.683 53.675 52.037 -0.076 0.000 0.645 171 A CB -0.749 18.217 19.000 -0.056 0.000 0.813 171 A HN 0.605 nan 8.150 nan 0.000 0.454 172 E N -1.109 119.050 120.200 -0.068 0.000 2.347 172 E HA -0.119 4.231 4.350 0.000 0.000 0.196 172 E C 1.839 178.407 176.600 -0.053 0.000 1.008 172 E CA 0.642 57.009 56.400 -0.055 0.000 0.852 172 E CB -0.041 29.633 29.700 -0.043 0.000 0.783 172 E HN 0.425 nan 8.360 nan 0.000 0.505 173 R N 0.086 120.541 120.500 -0.074 0.000 2.299 173 R HA 0.150 4.490 4.340 0.000 0.000 0.197 173 R C 0.143 176.419 176.300 -0.040 0.000 0.971 173 R CA 0.305 56.371 56.100 -0.057 0.000 1.030 173 R CB 0.196 30.438 30.300 -0.098 0.000 0.932 173 R HN 0.036 nan 8.270 nan 0.000 0.477 174 L N 0.543 121.735 121.223 -0.051 0.000 2.317 174 L HA 0.413 4.753 4.340 0.000 0.000 0.281 174 L C -0.329 176.505 176.870 -0.060 0.000 1.024 174 L CA -0.766 54.053 54.840 -0.035 0.000 0.810 174 L CB 1.957 43.994 42.059 -0.036 0.000 1.240 174 L HN -0.160 nan 8.230 nan 0.000 0.427 175 K N 2.528 122.896 120.400 -0.052 0.000 2.263 175 K HA 0.507 4.827 4.320 0.000 0.000 0.272 175 K C -0.979 175.453 176.600 -0.279 0.000 1.033 175 K CA -0.505 55.678 56.287 -0.172 0.000 0.884 175 K CB 2.031 34.466 32.500 -0.108 0.000 1.107 175 K HN 0.258 nan 8.250 nan 0.000 0.460 176 V N 4.421 124.085 119.914 -0.418 0.000 2.481 176 V HA 0.426 4.546 4.120 0.000 0.000 0.286 176 V C -0.681 175.010 176.094 -0.671 0.000 1.042 176 V CA -0.651 61.381 62.300 -0.447 0.000 0.928 176 V CB 0.638 32.300 31.823 -0.268 0.000 0.986 176 V HN 0.513 nan 8.190 nan 0.000 0.462 177 F N 2.857 122.669 119.950 -0.230 0.000 2.477 177 F HA 0.649 5.176 4.527 0.000 0.000 0.335 177 F C 0.088 175.818 175.800 -0.117 0.000 1.130 177 F CA -0.424 57.533 58.000 -0.073 0.000 0.948 177 F CB 1.608 40.691 39.000 0.138 0.000 1.154 177 F HN 0.517 nan 8.300 nan 0.000 0.439 178 E N 2.638 122.883 120.200 0.075 0.000 2.343 178 E HA 0.664 5.014 4.350 0.000 0.000 0.278 178 E C -1.590 175.030 176.600 0.034 0.000 0.910 178 E CA -1.064 55.395 56.400 0.098 0.000 0.757 178 E CB 2.150 31.963 29.700 0.189 0.000 1.218 178 E HN 0.567 nan 8.360 nan 0.000 0.435 179 R N 2.903 123.391 120.500 -0.020 0.000 2.532 179 R HA 0.452 4.792 4.340 0.000 0.000 0.297 179 R C -2.113 174.012 176.300 -0.292 0.000 0.984 179 R CA -0.523 55.470 56.100 -0.178 0.000 0.884 179 R CB 1.754 31.901 30.300 -0.255 0.000 1.182 179 R HN 0.253 nan 8.270 nan 0.000 0.442 180 V N 5.694 125.433 119.914 -0.290 0.000 2.427 180 V HA 0.430 4.550 4.120 0.000 0.000 0.286 180 V C -0.616 175.222 176.094 -0.426 0.000 1.034 180 V CA -0.572 61.568 62.300 -0.268 0.000 0.893 180 V CB 1.056 32.797 31.823 -0.138 0.000 0.982 180 V HN 0.650 nan 8.190 nan 0.000 0.452 181 Y N 5.567 125.702 120.300 -0.274 0.000 2.320 181 Y HA 0.375 4.925 4.550 0.000 0.000 0.324 181 Y C -1.305 174.236 175.900 -0.599 0.000 1.190 181 Y CA -2.177 55.609 58.100 -0.523 0.000 1.215 181 Y CB 1.106 39.037 38.460 -0.882 0.000 1.221 181 Y HN 0.446 nan 8.280 nan 0.000 0.486 182 P HA 0.050 nan 4.420 nan 0.000 0.258 182 P C -1.277 175.923 177.300 -0.167 0.000 1.559 182 P CA 0.545 63.500 63.100 -0.241 0.000 0.855 182 P CB -0.648 31.014 31.700 -0.063 0.000 1.594 183 F N -3.182 116.761 119.950 -0.011 0.000 2.741 183 F HA 0.768 5.295 4.527 0.000 0.000 0.311 183 F C -0.313 175.482 175.800 -0.009 0.000 1.149 183 F CA -1.556 56.437 58.000 -0.012 0.000 0.930 183 F CB 0.373 39.344 39.000 -0.048 0.000 1.312 183 F HN -0.097 nan 8.300 nan 0.000 0.450 184 G N -0.908 108.082 108.800 0.317 0.000 3.042 184 G HA2 0.556 4.516 3.960 0.000 0.000 0.278 184 G HA3 0.556 4.516 3.960 0.000 0.000 0.278 184 G C -2.490 172.667 174.900 0.427 0.000 1.371 184 G CA -0.831 44.411 45.100 0.237 0.000 1.009 184 G HN 0.565 nan 8.290 nan 0.000 0.523 185 W N 0.151 121.504 121.300 0.088 0.000 2.429 185 W HA 0.526 5.186 4.660 0.000 0.000 0.314 185 W C -0.545 176.042 176.519 0.114 0.000 1.062 185 W CA -1.262 56.158 57.345 0.124 0.000 1.211 185 W CB 1.453 30.981 29.460 0.114 0.000 1.305 185 W HN 0.281 nan 8.180 nan 0.000 0.476 186 L N 4.431 125.791 121.223 0.229 0.000 2.278 186 L HA 0.718 5.059 4.340 0.000 0.000 0.287 186 L C 0.349 177.316 176.870 0.163 0.000 1.072 186 L CA 0.083 54.961 54.840 0.063 0.000 0.819 186 L CB 0.146 42.057 42.059 -0.246 0.000 1.176 186 L HN 0.419 nan 8.230 nan 0.000 0.435 187 G N 5.394 114.245 108.800 0.085 0.000 2.400 187 G HA2 0.587 4.547 3.960 0.000 0.000 0.333 187 G HA3 0.587 4.547 3.960 0.000 0.000 0.333 187 G C -1.723 172.916 174.900 -0.434 0.000 1.143 187 G CA -0.604 44.394 45.100 -0.171 0.000 0.914 187 G HN 0.728 nan 8.290 nan 0.000 0.480 188 L N 1.896 122.733 121.223 -0.643 0.000 2.406 188 L HA 0.614 4.954 4.340 0.000 0.000 0.272 188 L C -1.312 175.313 176.870 -0.409 0.000 0.980 188 L CA -0.974 53.449 54.840 -0.694 0.000 0.831 188 L CB 1.952 43.150 42.059 -1.435 0.000 1.253 188 L HN 0.454 nan 8.230 nan 0.000 0.406 189 L N 5.228 126.292 121.223 -0.266 0.000 2.289 189 L HA 0.889 5.229 4.340 0.000 0.000 0.285 189 L C -0.509 176.332 176.870 -0.047 0.000 1.049 189 L CA 0.136 54.891 54.840 -0.141 0.000 0.804 189 L CB 1.397 43.385 42.059 -0.117 0.000 1.195 189 L HN 0.702 nan 8.230 nan 0.000 0.428 190 A N 3.203 126.056 122.820 0.055 0.000 2.486 190 A HA 0.484 4.804 4.320 0.000 0.000 0.300 190 A C -0.964 176.682 177.584 0.104 0.000 1.048 190 A CA -0.616 51.504 52.037 0.139 0.000 0.696 190 A CB 1.037 20.255 19.000 0.364 0.000 1.278 190 A HN 0.584 nan 8.150 nan 0.000 0.405 191 D N 2.390 122.835 120.400 0.075 0.000 2.845 191 D HA 0.325 4.965 4.640 0.000 0.000 0.235 191 D C 0.182 176.513 176.300 0.051 0.000 1.158 191 D CA 0.712 54.741 54.000 0.047 0.000 0.990 191 D CB -0.038 40.780 40.800 0.029 0.000 1.094 191 D HN 0.634 nan 8.370 nan 0.000 0.486 192 T N -1.616 112.982 114.554 0.073 0.000 2.907 192 T HA 0.613 4.963 4.350 0.000 0.000 0.292 192 T C -2.893 171.843 174.700 0.060 0.000 1.043 192 T CA -2.189 59.943 62.100 0.054 0.000 1.003 192 T CB 2.549 71.448 68.868 0.052 0.000 1.084 192 T HN -0.123 nan 8.240 nan 0.000 0.483 193 P HA 0.243 nan 4.420 nan 0.000 0.271 193 P C -2.454 174.891 177.300 0.075 0.000 1.216 193 P CA -1.243 61.885 63.100 0.046 0.000 0.771 193 P CB -0.382 31.334 31.700 0.027 0.000 0.864 194 P HA -0.069 nan 4.420 nan 0.000 0.268 194 P C 0.999 178.362 177.300 0.106 0.000 1.208 194 P CA 0.030 63.182 63.100 0.086 0.000 0.777 194 P CB 0.826 32.548 31.700 0.036 0.000 0.875 195 V N 0.953 120.961 119.914 0.157 0.000 3.217 195 V HA -0.023 4.097 4.120 0.000 0.000 0.264 195 V C 0.982 177.125 176.094 0.082 0.000 1.135 195 V CA 1.710 64.081 62.300 0.118 0.000 1.142 195 V CB -0.200 31.721 31.823 0.164 0.000 0.754 195 V HN 0.762 nan 8.190 nan 0.000 0.484 196 S N -2.114 113.631 115.700 0.075 0.000 2.607 196 S HA 0.355 4.826 4.470 0.000 0.000 0.273 196 S C 0.471 175.113 174.600 0.070 0.000 1.148 196 S CA 0.021 58.264 58.200 0.072 0.000 0.833 196 S CB 1.439 64.661 63.200 0.035 0.000 1.130 196 S HN 0.664 nan 8.310 nan 0.000 0.470 197 H N 0.525 119.578 119.070 -0.028 0.000 2.548 197 H HA 0.500 5.056 4.556 0.000 0.000 0.268 197 H C 0.288 175.505 175.328 -0.185 0.000 0.975 197 H CA 0.377 56.380 56.048 -0.075 0.000 1.195 197 H CB 0.248 29.961 29.762 -0.082 0.000 1.397 197 H HN 0.457 nan 8.280 nan 0.000 0.572 198 E N 0.145 120.046 120.200 -0.498 0.000 2.378 198 E HA 0.340 4.691 4.350 0.000 0.000 0.265 198 E C -1.107 175.453 176.600 -0.066 0.000 0.932 198 E CA -1.376 54.800 56.400 -0.374 0.000 0.795 198 E CB 2.040 31.449 29.700 -0.485 0.000 1.296 198 E HN -0.000 nan 8.360 nan 0.000 0.438 199 L N 1.487 122.749 121.223 0.065 0.000 2.439 199 L HA 0.251 4.591 4.340 0.000 0.000 0.269 199 L C -0.365 176.502 176.870 -0.004 0.000 1.179 199 L CA 0.726 55.582 54.840 0.026 0.000 0.828 199 L CB 0.187 42.293 42.059 0.078 0.000 1.106 199 L HN 0.379 nan 8.230 nan 0.000 0.467 200 I N 2.877 123.400 120.570 -0.078 0.000 2.447 200 I HA 0.257 4.427 4.170 0.000 0.000 0.287 200 I C -1.153 174.887 176.117 -0.128 0.000 1.023 200 I CA -0.606 60.675 61.300 -0.032 0.000 1.083 200 I CB 1.231 39.214 38.000 -0.028 0.000 1.245 200 I HN 0.337 nan 8.210 nan 0.000 0.434 201 Y N 4.704 124.976 120.300 -0.047 0.000 2.330 201 Y HA 0.680 5.230 4.550 0.000 0.000 0.336 201 Y C 0.391 176.221 175.900 -0.117 0.000 1.036 201 Y CA -0.590 57.464 58.100 -0.077 0.000 1.125 201 Y CB 1.833 40.340 38.460 0.079 0.000 1.194 201 Y HN 0.569 nan 8.280 nan 0.000 0.469 202 A N 3.720 126.436 122.820 -0.174 0.000 2.330 202 A HA 0.425 4.745 4.320 0.000 0.000 0.313 202 A C -0.964 176.586 177.584 -0.057 0.000 1.124 202 A CA -0.865 51.116 52.037 -0.095 0.000 0.774 202 A CB 0.706 19.616 19.000 -0.150 0.000 1.198 202 A HN 0.680 nan 8.150 nan 0.000 0.465 203 N N 2.318 121.061 118.700 0.071 0.000 2.422 203 N HA 0.223 4.963 4.740 0.000 0.000 0.266 203 N C -1.048 174.515 175.510 0.087 0.000 1.007 203 N CA 0.053 53.148 53.050 0.075 0.000 0.941 203 N CB 0.505 39.030 38.487 0.064 0.000 1.115 203 N HN 0.811 nan 8.380 nan 0.000 0.492 204 H N 3.465 122.523 119.070 -0.020 0.000 2.821 204 H HA 0.383 4.939 4.556 0.000 0.000 0.373 204 H C -2.004 173.319 175.328 -0.009 0.000 1.165 204 H CA -1.566 54.468 56.048 -0.022 0.000 1.154 204 H CB 2.406 32.130 29.762 -0.063 0.000 1.765 204 H HN 0.305 nan 8.280 nan 0.000 0.549 205 P HA -0.053 nan 4.420 nan 0.000 0.216 205 P C 1.015 178.368 177.300 0.088 0.000 1.150 205 P CA 1.354 64.379 63.100 -0.125 0.000 0.837 205 P CB 0.203 31.800 31.700 -0.171 0.000 0.786 206 R N -1.246 119.458 120.500 0.341 0.000 2.285 206 R HA 0.228 4.568 4.340 0.000 0.000 0.213 206 R C 0.932 177.299 176.300 0.111 0.000 1.068 206 R CA 0.651 56.874 56.100 0.206 0.000 1.004 206 R CB -0.453 29.938 30.300 0.152 0.000 0.873 206 R HN 0.231 nan 8.270 nan 0.000 0.467 207 G N 0.186 109.046 108.800 0.100 0.000 2.406 207 G HA2 -0.149 3.811 3.960 0.000 0.000 0.680 207 G HA3 -0.149 3.811 3.960 0.000 0.000 0.680 207 G C -1.068 173.827 174.900 -0.008 0.000 1.338 207 G CA -0.964 44.146 45.100 0.017 0.000 0.941 207 G HN 0.122 nan 8.290 nan 0.000 0.633 208 F N 1.285 121.073 119.950 -0.270 0.000 2.518 208 F HA 0.588 5.115 4.527 0.000 0.000 0.359 208 F C 0.585 176.188 175.800 -0.327 0.000 1.118 208 F CA 0.987 58.767 58.000 -0.367 0.000 1.287 208 F CB 0.800 39.359 39.000 -0.735 0.000 1.132 208 F HN 1.268 nan 8.300 nan 0.000 0.587 209 A N 6.084 128.292 122.820 -1.019 0.000 2.498 209 A HA 0.753 5.073 4.320 0.000 0.000 0.298 209 A C -2.166 174.650 177.584 -1.279 0.000 1.075 209 A CA -0.742 50.726 52.037 -0.948 0.000 0.714 209 A CB 1.609 20.311 19.000 -0.497 0.000 1.299 209 A HN 0.920 nan 8.150 nan 0.000 0.407 210 L N 1.139 121.845 121.223 -0.862 0.000 2.436 210 L HA 0.701 5.041 4.340 0.000 0.000 0.268 210 L C -1.314 175.415 176.870 -0.236 0.000 0.974 210 L CA -0.328 54.131 54.840 -0.635 0.000 0.826 210 L CB 1.455 43.148 42.059 -0.611 0.000 1.291 210 L HN 0.659 nan 8.230 nan 0.000 0.406 211 C N 3.302 122.488 119.300 -0.190 0.000 2.255 211 C HA 0.847 5.307 4.460 0.000 0.000 0.326 211 C C 0.629 175.486 174.990 -0.223 0.000 1.258 211 C CA -0.255 58.701 59.018 -0.104 0.000 1.676 211 C CB -0.015 27.755 27.740 0.050 0.000 2.314 211 C HN 0.905 nan 8.230 nan 0.000 0.509 212 S N 1.884 117.374 115.700 -0.350 0.000 2.851 212 S HA 0.816 5.286 4.470 0.000 0.000 0.317 212 S C -1.576 172.872 174.600 -0.253 0.000 1.144 212 S CA -0.435 57.643 58.200 -0.204 0.000 0.862 212 S CB 1.669 64.822 63.200 -0.078 0.000 1.259 212 S HN 0.876 nan 8.310 nan 0.000 0.564 213 Q N -0.027 119.703 119.800 -0.116 0.000 2.534 213 Q HA 0.605 4.945 4.340 0.000 0.000 0.290 213 Q C -0.758 175.220 176.000 -0.037 0.000 0.991 213 Q CA -1.056 54.699 55.803 -0.079 0.000 0.783 213 Q CB 1.148 29.889 28.738 0.005 0.000 1.470 213 Q HN 0.447 nan 8.270 nan 0.000 0.406 214 R N -0.105 120.381 120.500 -0.023 0.000 2.310 214 R HA 0.320 4.661 4.340 0.000 0.000 0.199 214 R C 0.269 176.590 176.300 0.034 0.000 0.891 214 R CA 1.240 57.336 56.100 -0.007 0.000 1.060 214 R CB 1.185 31.465 30.300 -0.035 0.000 1.188 214 R HN 0.900 nan 8.270 nan 0.000 0.607 215 S N -2.316 113.409 115.700 0.042 0.000 2.703 215 S HA 0.476 4.946 4.470 0.000 0.000 0.273 215 S C 0.600 175.236 174.600 0.059 0.000 1.178 215 S CA -0.162 58.077 58.200 0.065 0.000 0.838 215 S CB 0.935 64.169 63.200 0.056 0.000 1.178 215 S HN -0.010 nan 8.310 nan 0.000 0.494 216 A N 0.778 123.634 122.820 0.060 0.000 2.076 216 A HA 0.087 4.407 4.320 0.000 0.000 0.220 216 A C 1.759 179.367 177.584 0.040 0.000 1.160 216 A CA 2.227 54.295 52.037 0.051 0.000 0.653 216 A CB -1.346 17.680 19.000 0.045 0.000 0.801 216 A HN 1.636 nan 8.150 nan 0.000 0.455 217 T N -4.375 110.201 114.554 0.035 0.000 3.145 217 T HA 0.454 4.804 4.350 0.000 0.000 0.281 217 T C 0.223 174.941 174.700 0.030 0.000 1.003 217 T CA -0.328 61.790 62.100 0.029 0.000 0.901 217 T CB -0.032 68.849 68.868 0.023 0.000 1.112 217 T HN 0.344 nan 8.240 nan 0.000 0.535 218 R N 0.685 121.201 120.500 0.027 0.000 2.538 218 R HA 0.655 4.995 4.340 0.000 0.000 0.292 218 R C -1.433 174.866 176.300 -0.002 0.000 1.008 218 R CA -0.257 55.853 56.100 0.018 0.000 0.896 218 R CB 1.791 32.093 30.300 0.003 0.000 1.187 218 R HN 0.129 nan 8.270 nan 0.000 0.440 219 S N 2.298 117.998 115.700 -0.000 0.000 2.568 219 S HA 0.591 5.061 4.470 0.000 0.000 0.302 219 S C -1.110 173.373 174.600 -0.195 0.000 1.082 219 S CA -0.770 57.371 58.200 -0.098 0.000 1.009 219 S CB 1.796 65.017 63.200 0.035 0.000 1.069 219 S HN 0.600 nan 8.310 nan 0.000 0.500 220 R N 1.451 121.691 120.500 -0.433 0.000 2.514 220 R HA 0.528 4.868 4.340 0.000 0.000 0.296 220 R C -2.212 173.683 176.300 -0.674 0.000 1.012 220 R CA -0.328 55.514 56.100 -0.430 0.000 0.897 220 R CB 0.590 30.716 30.300 -0.289 0.000 1.184 220 R HN 0.653 nan 8.270 nan 0.000 0.440 221 Y N 3.136 123.219 120.300 -0.361 0.000 2.524 221 Y HA 0.524 5.074 4.550 0.000 0.000 0.344 221 Y C -0.921 174.725 175.900 -0.423 0.000 1.012 221 Y CA -0.652 57.303 58.100 -0.242 0.000 1.068 221 Y CB 1.980 40.482 38.460 0.071 0.000 1.249 221 Y HN 0.442 nan 8.280 nan 0.000 0.468 222 Y N 0.761 121.089 120.300 0.047 0.000 2.442 222 Y HA 0.640 5.190 4.550 0.000 0.000 0.344 222 Y C -0.611 175.137 175.900 -0.252 0.000 0.976 222 Y CA -1.390 56.647 58.100 -0.105 0.000 1.040 222 Y CB 2.008 40.212 38.460 -0.427 0.000 1.228 222 Y HN 0.387 nan 8.280 nan 0.000 0.451 223 V N -0.130 119.766 119.914 -0.031 0.000 2.823 223 V HA 0.535 4.655 4.120 0.000 0.000 0.312 223 V C -0.602 175.441 176.094 -0.087 0.000 1.072 223 V CA -1.217 60.958 62.300 -0.209 0.000 0.937 223 V CB 1.774 33.385 31.823 -0.354 0.000 1.013 223 V HN 0.852 nan 8.190 nan 0.000 0.430 224 Q N 1.624 121.408 119.800 -0.026 0.000 2.337 224 Q HA 0.550 4.890 4.340 0.000 0.000 0.270 224 Q C -1.238 174.779 176.000 0.027 0.000 1.002 224 Q CA 0.031 55.887 55.803 0.088 0.000 0.888 224 Q CB 1.466 30.225 28.738 0.034 0.000 1.222 224 Q HN 0.794 nan 8.270 nan 0.000 0.400 225 V N 6.060 126.030 119.914 0.093 0.000 2.925 225 V HA 0.426 4.546 4.120 0.000 0.000 0.311 225 V C -2.324 173.874 176.094 0.173 0.000 1.104 225 V CA -2.064 60.283 62.300 0.079 0.000 0.954 225 V CB 2.369 34.137 31.823 -0.092 0.000 1.022 225 V HN 0.851 nan 8.190 nan 0.000 0.427 226 P HA 0.064 nan 4.420 nan 0.000 0.269 226 P C 0.509 177.901 177.300 0.154 0.000 1.217 226 P CA -0.155 63.053 63.100 0.180 0.000 0.783 226 P CB 0.529 32.327 31.700 0.163 0.000 0.898 227 L N 2.032 123.330 121.223 0.125 0.000 2.275 227 L HA -0.130 4.210 4.340 0.000 0.000 0.215 227 L C 2.028 178.952 176.870 0.091 0.000 1.119 227 L CA 1.888 56.783 54.840 0.091 0.000 0.790 227 L CB -1.701 40.392 42.059 0.057 0.000 0.919 227 L HN 0.383 nan 8.230 nan 0.000 0.443 228 S N -2.053 113.708 115.700 0.101 0.000 2.515 228 S HA -0.019 4.451 4.470 0.000 0.000 0.231 228 S C 0.792 175.466 174.600 0.123 0.000 0.987 228 S CA -0.016 58.244 58.200 0.099 0.000 0.936 228 S CB -0.449 62.807 63.200 0.094 0.000 0.766 228 S HN 0.346 nan 8.310 nan 0.000 0.528 229 E N 2.649 122.945 120.200 0.159 0.000 2.383 229 E HA 0.258 4.608 4.350 0.000 0.000 0.264 229 E C -0.087 176.623 176.600 0.184 0.000 1.050 229 E CA 0.058 56.592 56.400 0.223 0.000 0.896 229 E CB 0.731 30.617 29.700 0.309 0.000 0.982 229 E HN 0.657 nan 8.360 nan 0.000 0.424 230 K N -0.031 120.503 120.400 0.223 0.000 2.316 230 K HA 0.345 4.665 4.320 0.000 0.000 0.251 230 K C 0.585 177.338 176.600 0.254 0.000 0.934 230 K CA -0.771 55.623 56.287 0.178 0.000 0.802 230 K CB 1.882 34.458 32.500 0.127 0.000 1.171 230 K HN 0.153 nan 8.250 nan 0.000 0.426 231 V N 1.817 121.834 119.914 0.170 0.000 2.568 231 V HA -0.235 3.885 4.120 0.000 0.000 0.253 231 V C 1.838 178.046 176.094 0.191 0.000 1.072 231 V CA 2.164 64.567 62.300 0.171 0.000 1.084 231 V CB -0.581 31.287 31.823 0.075 0.000 0.676 231 V HN 0.929 nan 8.190 nan 0.000 0.469 232 E N -0.830 119.452 120.200 0.138 0.000 2.338 232 E HA -0.188 4.162 4.350 0.000 0.000 0.197 232 E C 1.351 178.009 176.600 0.097 0.000 1.007 232 E CA 1.066 57.526 56.400 0.101 0.000 0.849 232 E CB -0.503 29.236 29.700 0.065 0.000 0.774 232 E HN 0.617 nan 8.360 nan 0.000 0.506 233 D N -0.139 120.338 120.400 0.130 0.000 2.355 233 D HA -0.034 4.606 4.640 0.000 0.000 0.218 233 D C -0.439 175.802 176.300 -0.097 0.000 1.004 233 D CA 0.390 54.392 54.000 0.003 0.000 0.880 233 D CB -0.159 40.609 40.800 -0.053 0.000 0.911 233 D HN 0.235 nan 8.370 nan 0.000 0.528 234 W N 2.229 123.543 121.300 0.023 0.000 2.347 234 W HA 0.251 4.911 4.660 0.000 0.000 0.321 234 W C 0.468 176.994 176.519 0.012 0.000 0.971 234 W CA -0.656 56.707 57.345 0.030 0.000 1.508 234 W CB 0.453 29.946 29.460 0.055 0.000 1.299 234 W HN -0.264 nan 8.180 nan 0.000 0.399 235 S N 0.110 115.886 115.700 0.127 0.000 2.596 235 S HA 0.049 4.519 4.470 0.000 0.000 0.260 235 S C 0.983 175.652 174.600 0.114 0.000 1.336 235 S CA -0.259 57.996 58.200 0.092 0.000 0.993 235 S CB 1.257 64.487 63.200 0.050 0.000 0.923 235 S HN 0.424 nan 8.310 nan 0.000 0.567 236 D N 0.802 121.246 120.400 0.074 0.000 2.123 236 D HA -0.146 4.494 4.640 0.000 0.000 0.196 236 D C 1.840 178.231 176.300 0.152 0.000 0.992 236 D CA 1.791 55.819 54.000 0.046 0.000 0.833 236 D CB -0.525 40.352 40.800 0.128 0.000 0.954 236 D HN 0.892 nan 8.370 nan 0.000 0.455 237 E N 0.751 121.068 120.200 0.195 0.000 2.049 237 E HA -0.272 4.078 4.350 0.000 0.000 0.198 237 E C 2.198 178.897 176.600 0.165 0.000 1.007 237 E CA 1.228 57.750 56.400 0.204 0.000 0.809 237 E CB 0.010 29.779 29.700 0.115 0.000 0.749 237 E HN 0.097 nan 8.360 nan 0.000 0.450 238 R N -0.742 119.824 120.500 0.110 0.000 2.081 238 R HA -0.169 4.171 4.340 0.000 0.000 0.235 238 R C 2.346 178.763 176.300 0.195 0.000 1.131 238 R CA 1.598 57.737 56.100 0.066 0.000 0.960 238 R CB -0.449 29.807 30.300 -0.072 0.000 0.856 238 R HN 0.315 nan 8.270 nan 0.000 0.436 239 F N -0.247 119.770 119.950 0.111 0.000 2.102 239 F HA -0.178 4.349 4.527 0.000 0.000 0.298 239 F C 1.485 177.220 175.800 -0.109 0.000 1.105 239 F CA 1.692 59.692 58.000 -0.000 0.000 1.239 239 F CB -0.383 38.444 39.000 -0.289 0.000 0.991 239 F HN 0.069 nan 8.300 nan 0.000 0.474 240 W N 0.266 121.661 121.300 0.158 0.000 2.388 240 W HA -0.160 4.500 4.660 0.000 0.000 0.294 240 W C 2.529 178.973 176.519 -0.125 0.000 1.212 240 W CA 1.296 58.630 57.345 -0.018 0.000 1.271 240 W CB -0.976 28.500 29.460 0.026 0.000 1.126 240 W HN -0.146 nan 8.180 nan 0.000 0.535 241 T N 0.086 114.720 114.554 0.133 0.000 2.684 241 T HA -0.266 4.084 4.350 0.000 0.000 0.267 241 T C 1.434 176.102 174.700 -0.053 0.000 1.036 241 T CA 1.847 63.963 62.100 0.027 0.000 1.148 241 T CB -0.339 68.541 68.868 0.020 0.000 0.863 241 T HN 0.024 nan 8.240 nan 0.000 0.436 242 E N 0.938 121.088 120.200 -0.085 0.000 2.072 242 E HA 0.004 4.354 4.350 0.000 0.000 0.191 242 E C 2.055 178.487 176.600 -0.280 0.000 0.985 242 E CA 0.626 56.943 56.400 -0.138 0.000 0.801 242 E CB -0.619 29.071 29.700 -0.017 0.000 0.750 242 E HN 0.326 nan 8.360 nan 0.000 0.452 243 L N 0.495 121.458 121.223 -0.433 0.000 1.989 243 L HA -0.259 4.082 4.340 0.000 0.000 0.211 243 L C 2.122 178.842 176.870 -0.251 0.000 1.071 243 L CA 1.905 56.492 54.840 -0.422 0.000 0.749 243 L CB -0.335 41.456 42.059 -0.448 0.000 0.890 243 L HN 0.190 nan 8.230 nan 0.000 0.431 244 K N -0.435 119.868 120.400 -0.162 0.000 2.103 244 K HA -0.174 4.146 4.320 0.000 0.000 0.207 244 K C 1.986 178.493 176.600 -0.155 0.000 1.048 244 K CA 1.426 57.637 56.287 -0.127 0.000 0.930 244 K CB -0.221 32.232 32.500 -0.078 0.000 0.716 244 K HN 0.417 nan 8.250 nan 0.000 0.444 245 A N 1.209 123.921 122.820 -0.180 0.000 2.067 245 A HA -0.118 4.202 4.320 0.000 0.000 0.219 245 A C 1.770 179.089 177.584 -0.441 0.000 1.158 245 A CA 1.080 52.985 52.037 -0.221 0.000 0.661 245 A CB -0.195 18.700 19.000 -0.175 0.000 0.801 245 A HN 0.209 nan 8.150 nan 0.000 0.452 246 R N -1.156 119.056 120.500 -0.481 0.000 2.317 246 R HA 0.339 4.679 4.340 0.000 0.000 0.208 246 R C -0.312 175.789 176.300 -0.332 0.000 0.914 246 R CA -0.134 55.554 56.100 -0.685 0.000 1.060 246 R CB 0.000 30.037 30.300 -0.439 0.000 1.015 246 R HN 0.381 nan 8.270 nan 0.000 0.498 247 L N 1.149 122.244 121.223 -0.213 0.000 2.352 247 L HA 0.410 4.750 4.340 0.000 0.000 0.269 247 L C -2.109 174.735 176.870 -0.042 0.000 1.034 247 L CA -2.508 52.271 54.840 -0.101 0.000 0.806 247 L CB 0.842 42.842 42.059 -0.098 0.000 1.244 247 L HN -0.241 nan 8.230 nan 0.000 0.447 248 P HA -0.018 nan 4.420 nan 0.000 0.264 248 P C 0.446 177.732 177.300 -0.023 0.000 1.183 248 P CA -0.023 63.070 63.100 -0.011 0.000 0.763 248 P CB 0.634 32.325 31.700 -0.014 0.000 0.807 249 S N 2.478 118.166 115.700 -0.020 0.000 2.383 249 S HA -0.240 4.231 4.470 0.000 0.000 0.229 249 S C 1.491 176.075 174.600 -0.026 0.000 1.030 249 S CA 1.332 59.516 58.200 -0.026 0.000 1.002 249 S CB -0.813 62.374 63.200 -0.021 0.000 0.829 249 S HN 0.657 nan 8.310 nan 0.000 0.467 250 E N 1.515 121.702 120.200 -0.021 0.000 2.338 250 E HA -0.042 4.308 4.350 0.000 0.000 0.197 250 E C 1.896 178.486 176.600 -0.017 0.000 1.007 250 E CA 0.901 57.290 56.400 -0.019 0.000 0.849 250 E CB -0.598 29.093 29.700 -0.015 0.000 0.774 250 E HN 0.545 nan 8.360 nan 0.000 0.506 251 V N 1.720 121.625 119.914 -0.017 0.000 2.426 251 V HA -0.029 4.091 4.120 0.000 0.000 0.242 251 V C 2.666 178.744 176.094 -0.026 0.000 1.036 251 V CA 1.462 63.754 62.300 -0.012 0.000 1.044 251 V CB -0.688 31.130 31.823 -0.007 0.000 0.688 251 V HN 0.391 nan 8.190 nan 0.000 0.462 252 A N -0.305 122.490 122.820 -0.042 0.000 1.978 252 A HA -0.257 4.063 4.320 0.000 0.000 0.220 252 A C 2.112 179.659 177.584 -0.061 0.000 1.170 252 A CA 1.914 53.915 52.037 -0.059 0.000 0.636 252 A CB -0.491 18.469 19.000 -0.066 0.000 0.810 252 A HN 0.627 nan 8.150 nan 0.000 0.448 253 E N -0.431 119.740 120.200 -0.049 0.000 2.204 253 E HA -0.147 4.203 4.350 0.000 0.000 0.195 253 E C 1.625 178.194 176.600 -0.051 0.000 0.990 253 E CA 1.096 57.467 56.400 -0.048 0.000 0.821 253 E CB -0.069 29.609 29.700 -0.037 0.000 0.750 253 E HN 0.586 nan 8.360 nan 0.000 0.477 254 K N 0.280 120.654 120.400 -0.043 0.000 2.426 254 K HA 0.124 4.444 4.320 0.000 0.000 0.193 254 K C 0.566 177.136 176.600 -0.050 0.000 1.028 254 K CA -0.133 56.132 56.287 -0.037 0.000 1.047 254 K CB 0.374 32.864 32.500 -0.017 0.000 0.821 254 K HN 0.091 nan 8.250 nan 0.000 0.513 255 L N 2.758 123.937 121.223 -0.073 0.000 2.477 255 L HA 0.043 4.383 4.340 0.000 0.000 0.272 255 L C -0.520 176.241 176.870 -0.181 0.000 1.157 255 L CA 0.106 54.877 54.840 -0.114 0.000 0.889 255 L CB 0.655 42.621 42.059 -0.155 0.000 1.158 255 L HN -0.150 nan 8.230 nan 0.000 0.473 256 V N 4.613 124.424 119.914 -0.172 0.000 2.385 256 V HA 0.226 4.346 4.120 0.000 0.000 0.269 256 V C 0.720 176.565 176.094 -0.415 0.000 1.043 256 V CA -0.494 61.674 62.300 -0.219 0.000 0.906 256 V CB 1.403 33.155 31.823 -0.119 0.000 0.995 256 V HN 0.901 nan 8.190 nan 0.000 0.467 257 T N 2.159 116.341 114.554 -0.620 0.000 2.897 257 T HA 0.934 5.284 4.350 0.000 0.000 0.278 257 T C 0.151 174.446 174.700 -0.674 0.000 0.981 257 T CA -0.134 61.241 62.100 -1.209 0.000 0.973 257 T CB 2.054 69.984 68.868 -1.564 0.000 1.092 257 T HN 1.161 nan 8.240 nan 0.000 0.543 258 G N 0.049 108.574 108.800 -0.460 0.000 2.349 258 G HA2 0.543 4.503 3.960 0.000 0.000 0.294 258 G HA3 0.543 4.503 3.960 0.000 0.000 0.294 258 G C -3.332 171.737 174.900 0.281 0.000 1.380 258 G CA -1.088 44.005 45.100 -0.012 0.000 0.811 258 G HN 0.727 nan 8.290 nan 0.000 0.519 259 P HA 0.274 nan 4.420 nan 0.000 0.269 259 P C 0.370 177.754 177.300 0.140 0.000 1.209 259 P CA 0.065 63.265 63.100 0.167 0.000 0.776 259 P CB 1.063 32.816 31.700 0.088 0.000 0.876 260 S N 1.884 117.620 115.700 0.061 0.000 2.548 260 S HA 0.194 4.664 4.470 0.000 0.000 0.277 260 S C 1.382 175.969 174.600 -0.021 0.000 1.315 260 S CA -0.723 57.462 58.200 -0.025 0.000 1.050 260 S CB 0.416 63.534 63.200 -0.137 0.000 0.918 260 S HN 0.355 nan 8.310 nan 0.000 0.497 261 L N 0.391 121.596 121.223 -0.030 0.000 2.209 261 L HA 0.315 4.655 4.340 0.000 0.000 0.207 261 L C 1.277 178.113 176.870 -0.058 0.000 1.094 261 L CA 0.804 55.624 54.840 -0.034 0.000 0.790 261 L CB -0.111 41.931 42.059 -0.029 0.000 0.932 261 L HN 0.726 nan 8.230 nan 0.000 0.447 262 E N 0.367 120.513 120.200 -0.089 0.000 2.363 262 E HA 0.305 4.656 4.350 0.000 0.000 0.281 262 E C -1.653 174.855 176.600 -0.154 0.000 0.953 262 E CA -0.453 55.886 56.400 -0.102 0.000 0.778 262 E CB 2.773 32.416 29.700 -0.094 0.000 1.220 262 E HN -0.103 nan 8.360 nan 0.000 0.431 263 K N 1.671 121.991 120.400 -0.134 0.000 2.513 263 K HA 0.577 4.897 4.320 0.000 0.000 0.251 263 K C -1.699 174.843 176.600 -0.096 0.000 0.939 263 K CA -0.377 55.808 56.287 -0.171 0.000 0.793 263 K CB 1.365 33.757 32.500 -0.180 0.000 1.241 263 K HN 0.591 nan 8.250 nan 0.000 0.431 264 S N 2.936 118.589 115.700 -0.078 0.000 2.567 264 S HA 0.536 5.006 4.470 0.000 0.000 0.270 264 S C -1.015 173.596 174.600 0.018 0.000 1.152 264 S CA -0.994 57.196 58.200 -0.016 0.000 0.835 264 S CB 0.661 63.863 63.200 0.003 0.000 1.115 264 S HN 0.476 nan 8.310 nan 0.000 0.459 265 I N 1.315 121.907 120.570 0.037 0.000 2.441 265 I HA 0.705 4.875 4.170 0.000 0.000 0.295 265 I C 0.005 176.167 176.117 0.075 0.000 0.994 265 I CA -0.893 60.445 61.300 0.063 0.000 1.144 265 I CB 1.865 39.890 38.000 0.042 0.000 1.314 265 I HN 0.941 nan 8.210 nan 0.000 0.445 266 A N 7.758 130.637 122.820 0.099 0.000 2.304 266 A HA 0.788 5.108 4.320 0.000 0.000 0.314 266 A C -2.677 174.901 177.584 -0.011 0.000 1.187 266 A CA -1.628 50.431 52.037 0.037 0.000 0.810 266 A CB 0.585 19.595 19.000 0.017 0.000 1.183 266 A HN 0.358 nan 8.150 nan 0.000 0.487 267 P HA 0.368 nan 4.420 nan 0.000 0.275 267 P C -0.789 176.427 177.300 -0.141 0.000 1.228 267 P CA -0.302 62.764 63.100 -0.056 0.000 0.786 267 P CB 0.545 32.218 31.700 -0.044 0.000 0.927 268 L N 3.371 124.503 121.223 -0.151 0.000 2.289 268 L HA 0.533 4.874 4.340 0.000 0.000 0.285 268 L C 0.644 177.523 176.870 0.015 0.000 1.049 268 L CA 0.238 54.965 54.840 -0.187 0.000 0.804 268 L CB 0.404 42.273 42.059 -0.316 0.000 1.195 268 L HN 0.365 nan 8.230 nan 0.000 0.428 269 R N 1.603 122.106 120.500 0.005 0.000 2.626 269 R HA 0.680 5.021 4.340 0.000 0.000 0.274 269 R C -1.416 174.937 176.300 0.088 0.000 1.031 269 R CA -0.401 55.707 56.100 0.013 0.000 0.898 269 R CB 1.849 32.031 30.300 -0.196 0.000 1.222 269 R HN 0.615 nan 8.270 nan 0.000 0.455 270 S N 3.104 118.884 115.700 0.134 0.000 2.482 270 S HA 0.655 5.125 4.470 0.000 0.000 0.303 270 S C -1.649 173.048 174.600 0.161 0.000 1.091 270 S CA -0.438 57.850 58.200 0.146 0.000 1.057 270 S CB 1.062 64.374 63.200 0.186 0.000 1.031 270 S HN 0.446 nan 8.310 nan 0.000 0.485 271 F N 3.028 122.957 119.950 -0.034 0.000 2.605 271 F HA 0.612 5.139 4.527 0.000 0.000 0.320 271 F C -1.749 174.058 175.800 0.011 0.000 1.159 271 F CA -0.463 57.545 58.000 0.013 0.000 0.999 271 F CB 0.980 39.985 39.000 0.008 0.000 1.258 271 F HN 0.340 nan 8.300 nan 0.000 0.464 272 V N 6.220 125.917 119.914 -0.362 0.000 2.638 272 V HA 0.650 4.770 4.120 0.000 0.000 0.306 272 V C -0.842 175.091 176.094 -0.269 0.000 1.052 272 V CA -0.837 61.290 62.300 -0.287 0.000 0.885 272 V CB 1.907 33.387 31.823 -0.573 0.000 0.999 272 V HN 0.734 nan 8.190 nan 0.000 0.424 273 V N 1.464 121.305 119.914 -0.121 0.000 2.630 273 V HA 0.767 4.887 4.120 0.000 0.000 0.305 273 V C -0.499 175.672 176.094 0.129 0.000 1.046 273 V CA -0.572 61.725 62.300 -0.004 0.000 0.934 273 V CB 1.846 33.687 31.823 0.030 0.000 1.003 273 V HN 0.915 nan 8.190 nan 0.000 0.451 274 E N 4.507 124.828 120.200 0.202 0.000 2.256 274 E HA 0.481 4.831 4.350 0.000 0.000 0.268 274 E C -2.725 173.956 176.600 0.136 0.000 0.877 274 E CA -1.874 54.647 56.400 0.201 0.000 0.757 274 E CB 3.049 32.938 29.700 0.314 0.000 1.183 274 E HN 0.673 nan 8.360 nan 0.000 0.418 275 P HA 0.081 nan 4.420 nan 0.000 0.282 275 P C -0.068 177.305 177.300 0.121 0.000 1.286 275 P CA -0.132 63.037 63.100 0.115 0.000 0.777 275 P CB 0.878 32.644 31.700 0.110 0.000 1.184 276 M N -1.277 118.413 119.600 0.150 0.000 2.475 276 M HA 0.138 4.618 4.480 0.000 0.000 0.283 276 M C 0.556 177.004 176.300 0.248 0.000 1.165 276 M CA 0.234 55.651 55.300 0.195 0.000 0.976 276 M CB -0.002 32.724 32.600 0.209 0.000 1.428 276 M HN 0.352 nan 8.290 nan 0.000 0.495 277 Q N -0.884 119.018 119.800 0.171 0.000 2.482 277 Q HA 0.475 4.815 4.340 0.000 0.000 0.286 277 Q C -1.448 174.572 176.000 0.034 0.000 1.007 277 Q CA -1.004 54.825 55.803 0.043 0.000 0.801 277 Q CB 2.018 30.798 28.738 0.070 0.000 1.455 277 Q HN 0.218 nan 8.270 nan 0.000 0.398 278 H N -0.064 118.885 119.070 -0.201 0.000 3.096 278 H HA 0.478 5.034 4.556 0.000 0.000 0.335 278 H C 0.387 175.602 175.328 -0.187 0.000 0.990 278 H CA 1.038 57.001 56.048 -0.141 0.000 1.393 278 H CB 1.317 31.022 29.762 -0.095 0.000 1.742 278 H HN 1.068 nan 8.280 nan 0.000 0.501 279 G N 4.254 112.734 108.800 -0.533 0.000 2.629 279 G HA2 -0.381 3.580 3.960 0.000 0.000 0.313 279 G HA3 -0.381 3.580 3.960 0.000 0.000 0.313 279 G C 0.842 175.555 174.900 -0.313 0.000 1.217 279 G CA 0.571 45.429 45.100 -0.403 0.000 0.994 279 G HN 0.671 nan 8.290 nan 0.000 0.549 280 R N -0.282 120.077 120.500 -0.234 0.000 2.388 280 R HA 0.363 4.704 4.340 0.000 0.000 0.247 280 R C 0.330 176.527 176.300 -0.172 0.000 0.931 280 R CA -0.232 55.811 56.100 -0.096 0.000 1.082 280 R CB 0.072 30.366 30.300 -0.010 0.000 1.135 280 R HN 0.337 nan 8.270 nan 0.000 0.525 281 L N 0.597 121.592 121.223 -0.379 0.000 2.295 281 L HA 0.448 4.788 4.340 0.000 0.000 0.285 281 L C -1.239 175.266 176.870 -0.609 0.000 1.035 281 L CA -0.287 54.386 54.840 -0.278 0.000 0.806 281 L CB 0.719 42.709 42.059 -0.115 0.000 1.214 281 L HN -0.158 nan 8.230 nan 0.000 0.426 282 F N 5.544 125.487 119.950 -0.012 0.000 2.477 282 F HA 0.509 5.036 4.527 0.000 0.000 0.335 282 F C -0.338 175.458 175.800 -0.007 0.000 1.130 282 F CA -0.618 57.333 58.000 -0.082 0.000 0.948 282 F CB 1.374 40.148 39.000 -0.376 0.000 1.154 282 F HN 0.241 nan 8.300 nan 0.000 0.439 283 L N 3.574 124.936 121.223 0.231 0.000 2.350 283 L HA 0.824 5.164 4.340 0.000 0.000 0.275 283 L C 0.051 177.063 176.870 0.236 0.000 1.099 283 L CA -0.688 54.257 54.840 0.175 0.000 0.808 283 L CB 1.258 43.392 42.059 0.124 0.000 1.149 283 L HN 0.754 nan 8.230 nan 0.000 0.442 284 A N 1.674 124.570 122.820 0.127 0.000 2.515 284 A HA 0.827 5.148 4.320 0.000 0.000 0.298 284 A C 0.075 177.650 177.584 -0.014 0.000 1.059 284 A CA 0.134 52.245 52.037 0.122 0.000 0.698 284 A CB 1.532 20.617 19.000 0.142 0.000 1.289 284 A HN 0.991 nan 8.150 nan 0.000 0.404 285 G N 1.307 110.062 108.800 -0.076 0.000 2.539 285 G HA2 -0.217 3.743 3.960 0.000 0.000 0.256 285 G HA3 -0.217 3.743 3.960 0.000 0.000 0.256 285 G C 0.305 175.000 174.900 -0.342 0.000 1.233 285 G CA 0.737 45.761 45.100 -0.126 0.000 0.936 285 G HN 0.806 nan 8.290 nan 0.000 0.571 286 D N 0.901 121.221 120.400 -0.132 0.000 2.309 286 D HA 0.204 4.844 4.640 0.000 0.000 0.212 286 D C 2.608 178.871 176.300 -0.062 0.000 0.968 286 D CA 1.803 55.753 54.000 -0.083 0.000 0.882 286 D CB -0.565 40.233 40.800 -0.004 0.000 0.918 286 D HN 0.858 nan 8.370 nan 0.000 0.503 287 A N 0.383 123.151 122.820 -0.085 0.000 1.972 287 A HA 0.006 4.326 4.320 0.000 0.000 0.219 287 A C 2.161 179.736 177.584 -0.016 0.000 1.169 287 A CA 1.880 53.881 52.037 -0.059 0.000 0.635 287 A CB -0.213 18.763 19.000 -0.040 0.000 0.810 287 A HN 0.246 nan 8.150 nan 0.000 0.446 288 A N -1.323 121.431 122.820 -0.110 0.000 2.085 288 A HA 0.449 4.770 4.320 0.000 0.000 0.208 288 A C 0.603 178.264 177.584 0.128 0.000 1.191 288 A CA 0.938 52.969 52.037 -0.009 0.000 0.799 288 A CB -0.026 18.943 19.000 -0.051 0.000 0.877 288 A HN 0.860 nan 8.150 nan 0.000 0.473 289 H N -2.711 116.492 119.070 0.221 0.000 3.079 289 H HA 0.700 5.256 4.556 0.000 0.000 0.356 289 H C -1.472 173.936 175.328 0.133 0.000 1.221 289 H CA -1.238 54.933 56.048 0.205 0.000 1.185 289 H CB 0.420 30.173 29.762 -0.015 0.000 1.882 289 H HN -0.069 nan 8.280 nan 0.000 0.543 290 I N 2.636 123.367 120.570 0.268 0.000 2.545 290 I HA 0.482 4.652 4.170 0.000 0.000 0.292 290 I C -0.144 175.998 176.117 0.041 0.000 1.040 290 I CA -1.009 60.328 61.300 0.061 0.000 1.068 290 I CB 1.922 39.825 38.000 -0.162 0.000 1.251 290 I HN 0.708 nan 8.210 nan 0.000 0.424 291 V N 3.759 123.669 119.914 -0.006 0.000 2.769 291 V HA 0.684 4.804 4.120 0.000 0.000 0.312 291 V C -2.573 173.465 176.094 -0.092 0.000 1.061 291 V CA -2.244 60.042 62.300 -0.023 0.000 0.931 291 V CB 1.564 33.372 31.823 -0.024 0.000 1.010 291 V HN 0.541 nan 8.190 nan 0.000 0.433 292 P HA 0.257 nan 4.420 nan 0.000 0.268 292 P C -2.365 174.726 177.300 -0.348 0.000 1.205 292 P CA -1.361 61.559 63.100 -0.301 0.000 0.771 292 P CB 0.235 31.690 31.700 -0.407 0.000 0.858 293 P HA -0.126 nan 4.420 nan 0.000 0.223 293 P C 1.240 178.433 177.300 -0.179 0.000 1.144 293 P CA 1.451 64.255 63.100 -0.494 0.000 0.783 293 P CB -0.528 30.604 31.700 -0.947 0.000 0.771 294 T N -1.479 113.000 114.554 -0.125 0.000 2.737 294 T HA -0.131 4.219 4.350 0.000 0.000 0.269 294 T C 1.925 176.716 174.700 0.153 0.000 1.040 294 T CA 1.761 63.994 62.100 0.221 0.000 1.142 294 T CB -1.108 67.775 68.868 0.026 0.000 0.861 294 T HN 0.239 nan 8.240 nan 0.000 0.456 295 G N 0.031 108.827 108.800 -0.007 0.000 3.141 295 G HA2 0.421 4.381 3.960 0.000 0.000 0.218 295 G HA3 0.421 4.381 3.960 0.000 0.000 0.218 295 G C 0.786 175.735 174.900 0.083 0.000 1.170 295 G CA 0.171 45.281 45.100 0.017 0.000 0.769 295 G HN 0.783 nan 8.290 nan 0.000 0.546 296 A N 0.005 122.879 122.820 0.090 0.000 2.745 296 A HA -0.160 4.160 4.320 0.000 0.000 0.296 296 A C 1.637 179.212 177.584 -0.014 0.000 1.500 296 A CA 1.493 53.554 52.037 0.041 0.000 0.766 296 A CB -1.433 17.582 19.000 0.025 0.000 1.030 296 A HN 0.325 nan 8.150 nan 0.000 0.489 297 K N -1.339 119.063 120.400 0.003 0.000 2.360 297 K HA 0.150 4.470 4.320 0.000 0.000 0.196 297 K C 2.087 178.690 176.600 0.004 0.000 1.049 297 K CA 0.911 57.200 56.287 0.004 0.000 1.049 297 K CB -0.247 32.271 32.500 0.031 0.000 0.881 297 K HN 0.607 nan 8.250 nan 0.000 0.542 298 G N 2.133 110.937 108.800 0.007 0.000 2.480 298 G HA2 -0.248 3.712 3.960 0.000 0.000 0.216 298 G HA3 -0.248 3.712 3.960 0.000 0.000 0.216 298 G C 1.459 176.394 174.900 0.059 0.000 1.200 298 G CA 0.659 45.780 45.100 0.035 0.000 0.782 298 G HN 0.223 nan 8.290 nan 0.000 0.554 299 L N 1.132 122.381 121.223 0.044 0.000 2.141 299 L HA 0.051 4.391 4.340 0.000 0.000 0.209 299 L C 2.168 179.072 176.870 0.056 0.000 1.094 299 L CA 1.639 56.509 54.840 0.051 0.000 0.763 299 L CB -0.554 41.532 42.059 0.045 0.000 0.908 299 L HN 0.115 nan 8.230 nan 0.000 0.437 300 N N -0.527 118.200 118.700 0.044 0.000 2.331 300 N HA -0.103 4.637 4.740 0.000 0.000 0.180 300 N C 1.853 177.380 175.510 0.029 0.000 1.019 300 N CA 1.275 54.354 53.050 0.049 0.000 0.881 300 N CB -0.123 38.385 38.487 0.034 0.000 0.972 300 N HN 0.413 nan 8.380 nan 0.000 0.435 301 L N 0.615 121.846 121.223 0.013 0.000 2.240 301 L HA 0.017 4.357 4.340 0.000 0.000 0.211 301 L C 2.404 179.315 176.870 0.069 0.000 1.106 301 L CA 0.411 55.237 54.840 -0.023 0.000 0.793 301 L CB -0.321 41.675 42.059 -0.105 0.000 0.927 301 L HN 0.075 nan 8.230 nan 0.000 0.446 302 A N 0.301 123.194 122.820 0.123 0.000 1.902 302 A HA -0.194 4.126 4.320 0.000 0.000 0.217 302 A C 2.546 180.173 177.584 0.071 0.000 1.181 302 A CA 1.737 53.842 52.037 0.114 0.000 0.623 302 A CB -0.641 18.409 19.000 0.084 0.000 0.818 302 A HN 0.387 nan 8.150 nan 0.000 0.443 303 A N 0.412 123.268 122.820 0.060 0.000 1.883 303 A HA -0.142 4.179 4.320 0.000 0.000 0.217 303 A C 2.522 180.117 177.584 0.017 0.000 1.186 303 A CA 2.625 54.705 52.037 0.072 0.000 0.624 303 A CB -1.070 18.004 19.000 0.124 0.000 0.822 303 A HN 1.006 nan 8.150 nan 0.000 0.444 304 S N -0.077 115.534 115.700 -0.147 0.000 2.428 304 S HA -0.134 4.336 4.470 0.000 0.000 0.230 304 S C 1.332 175.807 174.600 -0.209 0.000 1.014 304 S CA 1.201 59.123 58.200 -0.462 0.000 0.957 304 S CB -0.434 62.252 63.200 -0.857 0.000 0.784 304 S HN 0.516 nan 8.310 nan 0.000 0.499 305 D N 1.852 122.220 120.400 -0.054 0.000 2.097 305 D HA -0.035 4.605 4.640 0.000 0.000 0.195 305 D C 2.121 178.523 176.300 0.170 0.000 0.989 305 D CA 0.959 55.005 54.000 0.077 0.000 0.827 305 D CB -0.630 40.277 40.800 0.179 0.000 0.966 305 D HN 0.303 nan 8.370 nan 0.000 0.456 306 V N 0.629 120.615 119.914 0.120 0.000 2.343 306 V HA -0.213 3.908 4.120 0.000 0.000 0.247 306 V C 2.603 178.787 176.094 0.150 0.000 1.051 306 V CA 1.828 64.200 62.300 0.120 0.000 1.036 306 V CB -0.406 31.466 31.823 0.081 0.000 0.654 306 V HN 0.198 nan 8.190 nan 0.000 0.451 307 S N -0.607 115.177 115.700 0.140 0.000 2.368 307 S HA -0.217 4.253 4.470 0.000 0.000 0.225 307 S C 2.064 176.782 174.600 0.196 0.000 1.030 307 S CA 2.390 60.720 58.200 0.217 0.000 0.999 307 S CB -0.334 63.016 63.200 0.250 0.000 0.844 307 S HN 0.706 nan 8.310 nan 0.000 0.459 308 T N 2.374 117.001 114.554 0.121 0.000 2.777 308 T HA 0.012 4.362 4.350 0.000 0.000 0.266 308 T C 1.674 176.465 174.700 0.152 0.000 1.040 308 T CA 1.192 63.363 62.100 0.117 0.000 1.141 308 T CB -0.415 68.499 68.868 0.076 0.000 0.868 308 T HN 0.257 nan 8.240 nan 0.000 0.444 309 L N 0.692 122.032 121.223 0.195 0.000 2.027 309 L HA -0.007 4.333 4.340 0.000 0.000 0.206 309 L C 2.164 179.000 176.870 -0.058 0.000 1.074 309 L CA 1.628 56.442 54.840 -0.045 0.000 0.745 309 L CB -1.048 40.927 42.059 -0.141 0.000 0.898 309 L HN 0.325 nan 8.230 nan 0.000 0.433 310 Y N 0.629 120.896 120.300 -0.055 0.000 2.081 310 Y HA -0.311 4.239 4.550 0.000 0.000 0.280 310 Y C 2.681 178.563 175.900 -0.031 0.000 1.163 310 Y CA 2.180 60.258 58.100 -0.037 0.000 1.135 310 Y CB -0.453 38.010 38.460 0.004 0.000 0.970 310 Y HN 0.139 nan 8.280 nan 0.000 0.498 311 R N -0.059 120.266 120.500 -0.292 0.000 2.096 311 R HA -0.114 4.226 4.340 0.000 0.000 0.235 311 R C 2.340 178.499 176.300 -0.234 0.000 1.127 311 R CA 1.775 57.659 56.100 -0.359 0.000 0.968 311 R CB -0.409 29.802 30.300 -0.149 0.000 0.861 311 R HN 0.412 nan 8.270 nan 0.000 0.440 312 L N 0.137 121.258 121.223 -0.170 0.000 2.109 312 L HA -0.118 4.222 4.340 0.000 0.000 0.207 312 L C 2.160 178.884 176.870 -0.243 0.000 1.086 312 L CA 0.923 55.654 54.840 -0.183 0.000 0.760 312 L CB -0.326 41.625 42.059 -0.181 0.000 0.910 312 L HN 0.179 nan 8.230 nan 0.000 0.437 313 L N -0.625 120.440 121.223 -0.263 0.000 2.141 313 L HA -0.199 4.141 4.340 0.000 0.000 0.209 313 L C 2.505 179.358 176.870 -0.028 0.000 1.094 313 L CA 0.934 55.657 54.840 -0.195 0.000 0.763 313 L CB -0.310 41.686 42.059 -0.104 0.000 0.908 313 L HN 0.264 nan 8.230 nan 0.000 0.437 314 L N -0.331 120.821 121.223 -0.119 0.000 1.994 314 L HA -0.224 4.116 4.340 0.000 0.000 0.208 314 L C 2.799 179.630 176.870 -0.064 0.000 1.071 314 L CA 1.379 56.158 54.840 -0.100 0.000 0.745 314 L CB -0.302 41.582 42.059 -0.292 0.000 0.892 314 L HN 0.243 nan 8.230 nan 0.000 0.431 315 K N -0.255 120.079 120.400 -0.109 0.000 2.063 315 K HA -0.200 4.120 4.320 0.000 0.000 0.208 315 K C 2.027 178.582 176.600 -0.075 0.000 1.048 315 K CA 1.524 57.763 56.287 -0.081 0.000 0.928 315 K CB -0.353 32.094 32.500 -0.087 0.000 0.713 315 K HN 0.356 nan 8.250 nan 0.000 0.442 316 A N 0.353 123.100 122.820 -0.123 0.000 1.902 316 A HA -0.162 4.158 4.320 0.000 0.000 0.217 316 A C 2.001 179.471 177.584 -0.190 0.000 1.181 316 A CA 1.326 53.253 52.037 -0.183 0.000 0.623 316 A CB -0.572 18.230 19.000 -0.329 0.000 0.818 316 A HN 0.254 nan 8.150 nan 0.000 0.443 317 Y N -0.840 119.449 120.300 -0.019 0.000 2.201 317 Y HA 0.039 4.589 4.550 0.000 0.000 0.292 317 Y C 2.706 178.604 175.900 -0.003 0.000 1.119 317 Y CA 1.293 59.400 58.100 0.010 0.000 1.127 317 Y CB -0.219 38.251 38.460 0.016 0.000 1.019 317 Y HN 0.121 nan 8.280 nan 0.000 0.514 318 R N 0.192 120.774 120.500 0.137 0.000 2.075 318 R HA -0.106 4.234 4.340 0.000 0.000 0.232 318 R C 1.201 177.522 176.300 0.035 0.000 1.126 318 R CA 1.624 57.764 56.100 0.067 0.000 0.963 318 R CB -0.156 30.162 30.300 0.029 0.000 0.858 318 R HN 0.456 nan 8.270 nan 0.000 0.435 319 E N -1.186 119.022 120.200 0.013 0.000 2.498 319 E HA 0.130 4.480 4.350 0.000 0.000 0.203 319 E C 0.563 177.158 176.600 -0.009 0.000 1.013 319 E CA 0.264 56.663 56.400 -0.002 0.000 0.927 319 E CB 1.176 30.867 29.700 -0.015 0.000 1.012 319 E HN 0.462 nan 8.360 nan 0.000 0.482 320 G N 2.567 111.358 108.800 -0.014 0.000 2.168 320 G HA2 -0.319 3.641 3.960 0.000 0.000 0.263 320 G HA3 -0.319 3.641 3.960 0.000 0.000 0.263 320 G C 0.604 175.485 174.900 -0.032 0.000 0.977 320 G CA 0.029 45.115 45.100 -0.023 0.000 0.659 320 G HN 0.117 nan 8.290 nan 0.000 0.533 321 R N 0.868 121.344 120.500 -0.041 0.000 4.609 321 R HA 0.286 4.626 4.340 0.000 0.000 0.235 321 R C 1.925 178.193 176.300 -0.053 0.000 1.836 321 R CA 0.410 56.487 56.100 -0.039 0.000 1.564 321 R CB -0.161 30.117 30.300 -0.036 0.000 1.382 321 R HN 0.349 nan 8.270 nan 0.000 0.776 322 G N 1.837 110.608 108.800 -0.050 0.000 2.470 322 G HA2 -0.273 3.687 3.960 0.000 0.000 0.220 322 G HA3 -0.273 3.687 3.960 0.000 0.000 0.220 322 G C 1.375 176.271 174.900 -0.007 0.000 1.121 322 G CA 0.286 45.362 45.100 -0.041 0.000 0.766 322 G HN 0.442 nan 8.290 nan 0.000 0.553 323 E N 1.140 121.340 120.200 -0.000 0.000 2.204 323 E HA -0.107 4.243 4.350 0.000 0.000 0.195 323 E C 2.238 178.847 176.600 0.014 0.000 0.990 323 E CA 0.499 56.908 56.400 0.016 0.000 0.821 323 E CB -0.616 29.091 29.700 0.012 0.000 0.750 323 E HN 0.478 nan 8.360 nan 0.000 0.477 324 L N 0.449 121.665 121.223 -0.011 0.000 2.362 324 L HA -0.043 4.297 4.340 0.000 0.000 0.219 324 L C 2.629 179.497 176.870 -0.003 0.000 1.134 324 L CA 0.485 55.319 54.840 -0.010 0.000 0.807 324 L CB -0.516 41.524 42.059 -0.032 0.000 0.927 324 L HN 0.094 nan 8.230 nan 0.000 0.447 325 L N -0.349 120.859 121.223 -0.024 0.000 2.265 325 L HA -0.164 4.177 4.340 0.000 0.000 0.215 325 L C 2.543 179.512 176.870 0.165 0.000 1.117 325 L CA 0.694 55.523 54.840 -0.017 0.000 0.782 325 L CB -0.373 41.630 42.059 -0.095 0.000 0.914 325 L HN 0.250 nan 8.230 nan 0.000 0.441 326 E N 0.403 120.690 120.200 0.145 0.000 2.265 326 E HA -0.168 4.182 4.350 0.000 0.000 0.196 326 E C 2.021 178.712 176.600 0.153 0.000 0.996 326 E CA 0.841 57.335 56.400 0.158 0.000 0.832 326 E CB 0.005 29.764 29.700 0.099 0.000 0.756 326 E HN 0.475 nan 8.360 nan 0.000 0.491 327 R N -0.675 119.900 120.500 0.125 0.000 2.313 327 R HA -0.048 4.293 4.340 0.000 0.000 0.199 327 R C 1.866 178.242 176.300 0.127 0.000 0.958 327 R CA 0.033 56.191 56.100 0.098 0.000 1.047 327 R CB -0.137 30.197 30.300 0.056 0.000 0.955 327 R HN 0.170 nan 8.270 nan 0.000 0.481 328 Y N 1.213 121.551 120.300 0.063 0.000 2.097 328 Y HA -0.286 4.264 4.550 0.000 0.000 0.282 328 Y C 2.190 178.136 175.900 0.078 0.000 1.152 328 Y CA 1.917 60.052 58.100 0.059 0.000 1.136 328 Y CB -0.304 38.220 38.460 0.106 0.000 0.975 328 Y HN -0.088 nan 8.280 nan 0.000 0.498 329 S N 0.457 116.170 115.700 0.021 0.000 2.370 329 S HA -0.225 4.245 4.470 0.000 0.000 0.226 329 S C 2.268 176.823 174.600 -0.075 0.000 1.033 329 S CA 1.200 59.355 58.200 -0.075 0.000 1.011 329 S CB -0.943 62.308 63.200 0.086 0.000 0.852 329 S HN 0.658 nan 8.310 nan 0.000 0.457 330 A N 1.220 124.032 122.820 -0.014 0.000 1.933 330 A HA -0.041 4.279 4.320 0.000 0.000 0.218 330 A C 2.075 179.635 177.584 -0.041 0.000 1.175 330 A CA 1.163 53.194 52.037 -0.010 0.000 0.628 330 A CB -0.665 18.341 19.000 0.011 0.000 0.814 330 A HN 0.479 nan 8.150 nan 0.000 0.444 331 I N -0.718 119.811 120.570 -0.068 0.000 2.163 331 I HA -0.310 3.860 4.170 0.000 0.000 0.240 331 I C 2.550 178.586 176.117 -0.134 0.000 1.081 331 I CA 1.249 62.500 61.300 -0.081 0.000 1.353 331 I CB -0.532 37.428 38.000 -0.066 0.000 1.054 331 I HN 0.373 nan 8.210 nan 0.000 0.407 332 C N 0.708 119.864 119.300 -0.242 0.000 2.413 332 C HA -0.165 4.295 4.460 0.000 0.000 0.276 332 C C 2.742 177.624 174.990 -0.179 0.000 1.248 332 C CA 0.690 59.551 59.018 -0.262 0.000 1.742 332 C CB -1.097 26.394 27.740 -0.415 0.000 2.017 332 C HN 0.455 nan 8.230 nan 0.000 0.481 333 L N 0.083 121.231 121.223 -0.124 0.000 2.141 333 L HA -0.135 4.205 4.340 0.000 0.000 0.209 333 L C 2.858 179.746 176.870 0.031 0.000 1.094 333 L CA 1.275 56.085 54.840 -0.050 0.000 0.763 333 L CB -0.584 41.501 42.059 0.045 0.000 0.908 333 L HN 0.361 nan 8.230 nan 0.000 0.437 334 R N -0.310 120.196 120.500 0.011 0.000 2.096 334 R HA -0.219 4.121 4.340 0.000 0.000 0.240 334 R C 2.437 178.742 176.300 0.008 0.000 1.139 334 R CA 1.709 57.824 56.100 0.025 0.000 0.952 334 R CB -0.337 29.961 30.300 -0.003 0.000 0.854 334 R HN 0.274 nan 8.270 nan 0.000 0.436 335 R N 0.633 121.102 120.500 -0.052 0.000 2.075 335 R HA -0.057 4.284 4.340 0.000 0.000 0.232 335 R C 2.267 178.498 176.300 -0.116 0.000 1.126 335 R CA 1.195 57.248 56.100 -0.078 0.000 0.963 335 R CB -0.162 30.062 30.300 -0.127 0.000 0.858 335 R HN 0.165 nan 8.270 nan 0.000 0.435 336 I N -0.751 119.698 120.570 -0.202 0.000 2.127 336 I HA -0.316 3.854 4.170 0.000 0.000 0.241 336 I C 1.841 177.778 176.117 -0.301 0.000 1.075 336 I CA 1.590 62.674 61.300 -0.359 0.000 1.334 336 I CB -0.277 37.413 38.000 -0.516 0.000 1.040 336 I HN 0.338 nan 8.210 nan 0.000 0.405 337 W N 1.221 122.438 121.300 -0.139 0.000 2.363 337 W HA -0.164 4.496 4.660 0.000 0.000 0.296 337 W C 2.605 179.087 176.519 -0.062 0.000 1.212 337 W CA 0.825 58.098 57.345 -0.120 0.000 1.260 337 W CB -0.058 29.309 29.460 -0.155 0.000 1.131 337 W HN -0.038 nan 8.180 nan 0.000 0.530 338 K N -0.281 120.209 120.400 0.150 0.000 2.097 338 K HA -0.107 4.213 4.320 0.000 0.000 0.205 338 K C 2.183 178.860 176.600 0.129 0.000 1.050 338 K CA 1.302 57.660 56.287 0.118 0.000 0.938 338 K CB -0.459 32.076 32.500 0.059 0.000 0.718 338 K HN 0.106 nan 8.250 nan 0.000 0.442 339 A N 1.565 124.427 122.820 0.070 0.000 1.968 339 A HA -0.138 4.183 4.320 0.000 0.000 0.217 339 A C 1.905 179.571 177.584 0.137 0.000 1.169 339 A CA 1.128 53.227 52.037 0.103 0.000 0.638 339 A CB -0.153 18.849 19.000 0.003 0.000 0.812 339 A HN 0.159 nan 8.150 nan 0.000 0.446 340 E N -0.204 120.030 120.200 0.057 0.000 2.051 340 E HA -0.201 4.149 4.350 0.000 0.000 0.192 340 E C 2.222 178.986 176.600 0.272 0.000 0.991 340 E CA 1.014 57.464 56.400 0.083 0.000 0.799 340 E CB -0.337 29.319 29.700 -0.074 0.000 0.748 340 E HN 0.604 nan 8.360 nan 0.000 0.449 341 R N 0.007 120.700 120.500 0.322 0.000 2.081 341 R HA -0.148 4.192 4.340 0.000 0.000 0.235 341 R C 2.345 178.970 176.300 0.542 0.000 1.131 341 R CA 1.057 57.418 56.100 0.435 0.000 0.960 341 R CB -0.410 30.074 30.300 0.307 0.000 0.856 341 R HN 0.116 nan 8.270 nan 0.000 0.436 342 F N 1.441 121.538 119.950 0.246 0.000 2.102 342 F HA -0.156 4.371 4.527 0.000 0.000 0.298 342 F C 2.272 178.223 175.800 0.252 0.000 1.105 342 F CA 1.872 60.006 58.000 0.222 0.000 1.239 342 F CB -0.551 38.520 39.000 0.118 0.000 0.991 342 F HN -0.045 nan 8.300 nan 0.000 0.474 343 S N -0.403 115.363 115.700 0.110 0.000 2.383 343 S HA -0.263 4.207 4.470 0.000 0.000 0.229 343 S C 1.608 176.200 174.600 -0.013 0.000 1.030 343 S CA 1.352 59.517 58.200 -0.058 0.000 1.002 343 S CB -1.041 62.176 63.200 0.028 0.000 0.829 343 S HN 0.745 nan 8.310 nan 0.000 0.467 344 W N 1.008 122.328 121.300 0.033 0.000 2.381 344 W HA -0.090 4.570 4.660 0.000 0.000 0.301 344 W C 1.954 178.520 176.519 0.077 0.000 1.205 344 W CA 0.867 58.273 57.345 0.101 0.000 1.285 344 W CB -0.699 28.878 29.460 0.194 0.000 1.133 344 W HN 0.370 nan 8.180 nan 0.000 0.521 345 W N 1.036 122.074 121.300 -0.436 0.000 2.354 345 W HA -0.248 4.412 4.660 0.000 0.000 0.315 345 W C 2.341 178.531 176.519 -0.549 0.000 1.206 345 W CA 2.782 59.712 57.345 -0.691 0.000 1.290 345 W CB -0.754 28.530 29.460 -0.294 0.000 1.152 345 W HN -0.215 nan 8.180 nan 0.000 0.489 346 M N 0.150 119.471 119.600 -0.465 0.000 2.082 346 M HA -0.214 4.266 4.480 0.000 0.000 0.258 346 M C 1.846 177.853 176.300 -0.488 0.000 1.069 346 M CA 2.342 57.285 55.300 -0.595 0.000 1.102 346 M CB -1.921 30.355 32.600 -0.540 0.000 1.336 346 M HN -0.004 nan 8.290 nan 0.000 0.404 347 T N 0.405 114.735 114.554 -0.373 0.000 2.708 347 T HA -0.103 4.247 4.350 0.000 0.000 0.266 347 T C 2.107 176.764 174.700 -0.071 0.000 1.037 347 T CA 1.845 63.817 62.100 -0.214 0.000 1.146 347 T CB -0.216 68.396 68.868 -0.427 0.000 0.865 347 T HN 0.360 nan 8.240 nan 0.000 0.435 348 S N 0.976 116.489 115.700 -0.311 0.000 2.368 348 S HA -0.093 4.377 4.470 0.000 0.000 0.225 348 S C 2.370 176.815 174.600 -0.259 0.000 1.030 348 S CA 1.418 59.467 58.200 -0.253 0.000 0.999 348 S CB -0.358 62.441 63.200 -0.668 0.000 0.844 348 S HN 0.576 nan 8.310 nan 0.000 0.459 349 V N -1.046 118.530 119.914 -0.563 0.000 3.235 349 V HA 0.274 4.394 4.120 0.000 0.000 0.259 349 V C 1.448 177.352 176.094 -0.316 0.000 1.133 349 V CA 0.853 62.843 62.300 -0.517 0.000 1.128 349 V CB -0.632 30.642 31.823 -0.914 0.000 0.757 349 V HN 0.374 nan 8.190 nan 0.000 0.469 350 L N -0.746 120.320 121.223 -0.262 0.000 2.556 350 L HA 0.391 4.732 4.340 0.000 0.000 0.226 350 L C 0.700 177.443 176.870 -0.211 0.000 1.089 350 L CA 0.118 54.852 54.840 -0.177 0.000 0.864 350 L CB -0.134 41.824 42.059 -0.168 0.000 1.067 350 L HN 0.389 nan 8.230 nan 0.000 0.477 351 H N -0.552 118.405 119.070 -0.188 0.000 2.502 351 H HA 0.353 4.909 4.556 0.000 0.000 0.338 351 H C -0.169 175.048 175.328 -0.186 0.000 1.155 351 H CA -0.708 55.123 56.048 -0.361 0.000 1.237 351 H CB 1.051 30.237 29.762 -0.960 0.000 1.534 351 H HN -0.138 nan 8.280 nan 0.000 0.523 352 R N 2.731 123.159 120.500 -0.120 0.000 2.210 352 R HA 0.176 4.516 4.340 0.000 0.000 0.338 352 R C -1.173 175.146 176.300 0.032 0.000 1.062 352 R CA -0.348 55.769 56.100 0.027 0.000 0.902 352 R CB -0.101 30.213 30.300 0.023 0.000 1.050 352 R HN 0.370 nan 8.270 nan 0.000 0.461 353 F N 6.062 126.106 119.950 0.156 0.000 2.375 353 F HA 0.310 4.837 4.527 0.000 0.000 0.333 353 F C -0.984 174.920 175.800 0.173 0.000 1.104 353 F CA -2.031 56.113 58.000 0.240 0.000 1.149 353 F CB 1.003 40.132 39.000 0.215 0.000 1.190 353 F HN 0.533 nan 8.300 nan 0.000 0.533 354 P HA -0.251 nan 4.420 nan 0.000 0.211 354 P C 0.340 177.755 177.300 0.192 0.000 1.181 354 P CA 1.508 64.741 63.100 0.222 0.000 0.929 354 P CB 0.008 31.823 31.700 0.192 0.000 0.789 355 D N -0.405 120.109 120.400 0.190 0.000 2.941 355 D HA -0.016 4.624 4.640 0.000 0.000 0.236 355 D C -0.712 175.662 176.300 0.124 0.000 1.147 355 D CA 0.220 54.300 54.000 0.133 0.000 0.975 355 D CB -1.330 39.536 40.800 0.110 0.000 1.162 355 D HN -0.021 nan 8.370 nan 0.000 0.444 356 T N 1.963 116.595 114.554 0.130 0.000 2.832 356 T HA 0.212 4.562 4.350 0.000 0.000 0.313 356 T C -0.286 174.472 174.700 0.096 0.000 1.035 356 T CA -0.948 61.222 62.100 0.117 0.000 0.950 356 T CB 0.546 69.500 68.868 0.142 0.000 0.984 356 T HN 0.308 nan 8.240 nan 0.000 0.486 357 D N 2.151 122.609 120.400 0.096 0.000 2.371 357 D HA 0.363 5.003 4.640 0.000 0.000 0.242 357 D C 1.431 177.795 176.300 0.107 0.000 1.218 357 D CA -0.645 53.414 54.000 0.099 0.000 0.945 357 D CB 0.569 41.433 40.800 0.108 0.000 1.137 357 D HN 0.311 nan 8.370 nan 0.000 0.464 358 A N 0.592 123.476 122.820 0.107 0.000 1.908 358 A HA -0.165 4.155 4.320 0.000 0.000 0.218 358 A C 1.904 179.561 177.584 0.122 0.000 1.181 358 A CA 1.338 53.434 52.037 0.099 0.000 0.627 358 A CB -1.157 17.900 19.000 0.094 0.000 0.818 358 A HN 0.608 nan 8.150 nan 0.000 0.445 359 F N 1.620 121.585 119.950 0.025 0.000 2.043 359 F HA -0.241 4.286 4.527 0.000 0.000 0.297 359 F C 2.662 178.475 175.800 0.022 0.000 1.121 359 F CA 2.167 60.181 58.000 0.023 0.000 1.199 359 F CB -0.590 38.422 39.000 0.020 0.000 0.968 359 F HN 0.222 nan 8.300 nan 0.000 0.478 360 S N -0.173 115.553 115.700 0.045 0.000 2.370 360 S HA -0.301 4.169 4.470 0.000 0.000 0.226 360 S C 1.918 176.457 174.600 -0.102 0.000 1.033 360 S CA 1.522 59.683 58.200 -0.064 0.000 1.011 360 S CB -0.573 62.643 63.200 0.027 0.000 0.852 360 S HN 0.531 nan 8.310 nan 0.000 0.457 361 Q N 0.288 120.065 119.800 -0.039 0.000 2.096 361 Q HA -0.087 4.253 4.340 0.000 0.000 0.204 361 Q C 2.458 178.418 176.000 -0.067 0.000 0.982 361 Q CA 1.067 56.855 55.803 -0.025 0.000 0.850 361 Q CB -0.028 28.718 28.738 0.013 0.000 0.901 361 Q HN 0.257 nan 8.270 nan 0.000 0.422 362 R N 0.094 120.526 120.500 -0.112 0.000 2.090 362 R HA -0.039 4.301 4.340 0.000 0.000 0.228 362 R C 2.134 178.316 176.300 -0.195 0.000 1.110 362 R CA 0.674 56.696 56.100 -0.130 0.000 0.973 362 R CB -0.281 29.939 30.300 -0.133 0.000 0.869 362 R HN 0.320 nan 8.270 nan 0.000 0.440 363 I N 1.157 121.523 120.570 -0.341 0.000 2.286 363 I HA -0.267 3.903 4.170 0.000 0.000 0.248 363 I C 2.511 178.543 176.117 -0.142 0.000 1.115 363 I CA 1.197 62.326 61.300 -0.285 0.000 1.392 363 I CB -0.958 36.809 38.000 -0.389 0.000 1.065 363 I HN 0.288 nan 8.210 nan 0.000 0.418 364 Q N 0.641 120.360 119.800 -0.135 0.000 2.061 364 Q HA -0.273 4.067 4.340 0.000 0.000 0.204 364 Q C 2.287 178.219 176.000 -0.115 0.000 0.984 364 Q CA 1.894 57.623 55.803 -0.122 0.000 0.846 364 Q CB -0.063 28.616 28.738 -0.099 0.000 0.902 364 Q HN 0.532 nan 8.270 nan 0.000 0.421 365 Q N -0.708 119.049 119.800 -0.072 0.000 2.079 365 Q HA -0.131 4.209 4.340 0.000 0.000 0.200 365 Q C 1.746 177.734 176.000 -0.021 0.000 0.974 365 Q CA 1.864 57.649 55.803 -0.030 0.000 0.840 365 Q CB 0.074 28.834 28.738 0.037 0.000 0.898 365 Q HN 0.395 nan 8.270 nan 0.000 0.430 366 T N 1.363 115.913 114.554 -0.006 0.000 2.867 366 T HA -0.107 4.243 4.350 0.000 0.000 0.268 366 T C 1.450 176.205 174.700 0.092 0.000 1.057 366 T CA 1.090 63.214 62.100 0.040 0.000 1.136 366 T CB -0.102 68.771 68.868 0.008 0.000 0.874 366 T HN 0.337 nan 8.240 nan 0.000 0.466 367 E N 1.188 121.443 120.200 0.093 0.000 2.058 367 E HA -0.099 4.251 4.350 0.000 0.000 0.194 367 E C 2.303 179.060 176.600 0.262 0.000 0.997 367 E CA 0.966 57.530 56.400 0.274 0.000 0.801 367 E CB -0.430 29.390 29.700 0.200 0.000 0.746 367 E HN 0.464 nan 8.360 nan 0.000 0.450 368 L N 0.791 121.963 121.223 -0.086 0.000 2.017 368 L HA -0.204 4.136 4.340 0.000 0.000 0.208 368 L C 2.466 179.202 176.870 -0.223 0.000 1.073 368 L CA 1.330 55.954 54.840 -0.360 0.000 0.745 368 L CB -0.394 41.016 42.059 -1.081 0.000 0.894 368 L HN 0.109 nan 8.230 nan 0.000 0.432 369 E N -1.008 119.147 120.200 -0.074 0.000 2.110 369 E HA -0.275 4.075 4.350 0.000 0.000 0.193 369 E C 1.947 178.640 176.600 0.155 0.000 0.988 369 E CA 1.555 58.063 56.400 0.180 0.000 0.804 369 E CB -0.152 29.683 29.700 0.225 0.000 0.745 369 E HN 0.440 nan 8.360 nan 0.000 0.458 370 Y N -0.062 120.267 120.300 0.048 0.000 2.130 370 Y HA -0.240 4.310 4.550 0.000 0.000 0.287 370 Y C 1.799 177.658 175.900 -0.067 0.000 1.124 370 Y CA 1.494 59.572 58.100 -0.036 0.000 1.118 370 Y CB -0.533 37.856 38.460 -0.118 0.000 0.994 370 Y HN -0.000 nan 8.280 nan 0.000 0.497 371 Y N -0.670 119.574 120.300 -0.092 0.000 2.274 371 Y HA -0.193 4.357 4.550 0.000 0.000 0.290 371 Y C 2.096 177.904 175.900 -0.153 0.000 1.145 371 Y CA 1.148 59.134 58.100 -0.189 0.000 1.203 371 Y CB -0.324 38.217 38.460 0.134 0.000 0.984 371 Y HN 0.178 nan 8.280 nan 0.000 0.533 372 L N -1.385 119.881 121.223 0.071 0.000 2.492 372 L HA 0.089 4.429 4.340 0.000 0.000 0.223 372 L C 2.227 179.110 176.870 0.023 0.000 1.132 372 L CA 1.298 56.180 54.840 0.071 0.000 0.850 372 L CB -0.909 41.239 42.059 0.148 0.000 0.966 372 L HN 0.188 nan 8.230 nan 0.000 0.454 373 G N -2.484 106.290 108.800 -0.044 0.000 2.833 373 G HA2 0.010 3.970 3.960 0.000 0.000 0.210 373 G HA3 0.010 3.970 3.960 0.000 0.000 0.210 373 G C 0.619 175.451 174.900 -0.112 0.000 1.139 373 G CA 0.434 45.510 45.100 -0.039 0.000 0.771 373 G HN 0.296 nan 8.290 nan 0.000 0.535 374 S N -0.038 115.506 115.700 -0.259 0.000 2.489 374 S HA 0.347 4.817 4.470 0.000 0.000 0.291 374 S C 1.052 175.544 174.600 -0.179 0.000 1.151 374 S CA -0.457 57.582 58.200 -0.268 0.000 1.082 374 S CB 1.515 64.376 63.200 -0.566 0.000 1.019 374 S HN 0.101 nan 8.310 nan 0.000 0.492 375 E N 3.425 123.567 120.200 -0.097 0.000 2.110 375 E HA -0.113 4.237 4.350 0.000 0.000 0.193 375 E C 2.154 178.718 176.600 -0.060 0.000 0.988 375 E CA 1.483 57.847 56.400 -0.060 0.000 0.804 375 E CB -0.537 29.144 29.700 -0.032 0.000 0.745 375 E HN 0.790 nan 8.360 nan 0.000 0.458 376 A N 0.979 123.758 122.820 -0.069 0.000 1.930 376 A HA -0.049 4.271 4.320 0.000 0.000 0.217 376 A C 2.472 180.017 177.584 -0.066 0.000 1.175 376 A CA 1.779 53.789 52.037 -0.046 0.000 0.627 376 A CB -0.980 18.009 19.000 -0.017 0.000 0.815 376 A HN 0.331 nan 8.150 nan 0.000 0.443 377 G N 0.056 108.734 108.800 -0.204 0.000 2.459 377 G HA2 -0.214 3.746 3.960 0.000 0.000 0.217 377 G HA3 -0.214 3.746 3.960 0.000 0.000 0.217 377 G C 1.554 176.464 174.900 0.018 0.000 1.183 377 G CA 1.095 46.059 45.100 -0.227 0.000 0.776 377 G HN 0.426 nan 8.290 nan 0.000 0.552 378 L N 0.710 121.912 121.223 -0.035 0.000 2.079 378 L HA -0.107 4.233 4.340 0.000 0.000 0.210 378 L C 3.396 180.279 176.870 0.021 0.000 1.081 378 L CA 1.035 55.884 54.840 0.016 0.000 0.752 378 L CB -0.357 41.698 42.059 -0.007 0.000 0.896 378 L HN 0.330 nan 8.230 nan 0.000 0.433 379 A N -0.037 122.785 122.820 0.003 0.000 1.969 379 A HA -0.196 4.124 4.320 0.000 0.000 0.218 379 A C 2.431 180.011 177.584 -0.007 0.000 1.169 379 A CA 2.010 54.048 52.037 0.000 0.000 0.635 379 A CB -0.837 18.160 19.000 -0.005 0.000 0.810 379 A HN 0.540 nan 8.150 nan 0.000 0.445 380 T N -1.491 113.066 114.554 0.005 0.000 2.821 380 T HA -0.063 4.287 4.350 0.000 0.000 0.267 380 T C 1.814 176.464 174.700 -0.083 0.000 1.046 380 T CA 1.412 63.493 62.100 -0.031 0.000 1.139 380 T CB -0.555 68.313 68.868 0.001 0.000 0.871 380 T HN 0.340 nan 8.240 nan 0.000 0.454 381 I N 2.015 122.575 120.570 -0.016 0.000 2.163 381 I HA -0.044 4.126 4.170 0.000 0.000 0.240 381 I C 3.262 179.398 176.117 0.031 0.000 1.081 381 I CA 1.194 62.531 61.300 0.062 0.000 1.353 381 I CB -0.692 37.407 38.000 0.166 0.000 1.054 381 I HN 0.331 nan 8.210 nan 0.000 0.407 382 A N 1.396 124.237 122.820 0.035 0.000 1.883 382 A HA -0.271 4.049 4.320 0.000 0.000 0.217 382 A C 2.240 179.834 177.584 0.016 0.000 1.186 382 A CA 2.189 54.257 52.037 0.051 0.000 0.624 382 A CB -0.917 18.103 19.000 0.034 0.000 0.822 382 A HN 0.658 nan 8.150 nan 0.000 0.444 383 E N -0.596 119.579 120.200 -0.041 0.000 2.153 383 E HA -0.188 4.163 4.350 0.000 0.000 0.194 383 E C 1.593 178.100 176.600 -0.155 0.000 0.988 383 E CA 1.210 57.569 56.400 -0.068 0.000 0.811 383 E CB -0.407 29.255 29.700 -0.063 0.000 0.746 383 E HN 0.580 nan 8.360 nan 0.000 0.466 384 N N 0.014 118.520 118.700 -0.323 0.000 2.216 384 N HA -0.083 4.657 4.740 0.000 0.000 0.183 384 N C 1.532 176.645 175.510 -0.663 0.000 1.017 384 N CA 0.887 53.542 53.050 -0.658 0.000 0.861 384 N CB -0.228 37.454 38.487 -1.341 0.000 0.986 384 N HN 0.183 nan 8.380 nan 0.000 0.428 385 F N 2.088 121.724 119.950 -0.523 0.000 2.186 385 F HA -0.131 4.396 4.527 0.000 0.000 0.299 385 F C 2.262 178.046 175.800 -0.027 0.000 1.090 385 F CA 0.815 58.745 58.000 -0.117 0.000 1.307 385 F CB -0.089 38.964 39.000 0.088 0.000 1.019 385 F HN -0.162 nan 8.300 nan 0.000 0.489 386 V N -1.524 118.443 119.914 0.089 0.000 3.041 386 V HA 0.341 4.462 4.120 0.000 0.000 0.260 386 V C 0.878 176.959 176.094 -0.022 0.000 1.105 386 V CA 0.585 62.919 62.300 0.057 0.000 1.125 386 V CB -1.244 30.625 31.823 0.076 0.000 0.730 386 V HN 0.609 nan 8.190 nan 0.000 0.479 387 G N 0.411 109.170 108.800 -0.068 0.000 3.367 387 G HA2 0.042 4.002 3.960 0.000 0.000 0.686 387 G HA3 0.042 4.002 3.960 0.000 0.000 0.686 387 G C -1.091 173.799 174.900 -0.018 0.000 1.146 387 G CA -0.462 44.614 45.100 -0.040 0.000 0.913 387 G HN 0.326 nan 8.290 nan 0.000 0.554 388 L N 4.301 125.510 121.223 -0.022 0.000 2.439 388 L HA 0.481 4.821 4.340 0.000 0.000 0.269 388 L C -0.788 176.119 176.870 0.062 0.000 1.179 388 L CA -1.613 53.226 54.840 -0.003 0.000 0.828 388 L CB 0.049 42.095 42.059 -0.021 0.000 1.106 388 L HN 0.564 nan 8.230 nan 0.000 0.467 389 P HA -0.017 nan 4.420 nan 0.000 0.268 389 P C -1.025 176.391 177.300 0.194 0.000 1.205 389 P CA -0.148 63.001 63.100 0.081 0.000 0.771 389 P CB 0.192 31.911 31.700 0.031 0.000 0.858 390 Y N 0.216 120.511 120.300 -0.008 0.000 2.411 390 Y HA 0.089 4.639 4.550 0.000 0.000 0.333 390 Y C 1.472 177.369 175.900 -0.004 0.000 1.186 390 Y CA -0.597 57.500 58.100 -0.004 0.000 1.381 390 Y CB -0.188 38.277 38.460 0.007 0.000 1.273 390 Y HN 0.416 nan 8.280 nan 0.000 0.546 391 E N 2.252 122.533 120.200 0.135 0.000 2.351 391 E HA -0.034 4.316 4.350 0.000 0.000 0.266 391 E C 0.870 177.517 176.600 0.079 0.000 1.031 391 E CA 0.029 56.475 56.400 0.076 0.000 0.911 391 E CB 0.606 30.324 29.700 0.029 0.000 0.986 391 E HN 0.677 nan 8.360 nan 0.000 0.446 392 E N 5.933 126.169 120.200 0.060 0.000 2.097 392 E HA -0.238 4.112 4.350 0.000 0.000 0.196 392 E C 1.273 177.893 176.600 0.033 0.000 1.000 392 E CA 1.442 57.869 56.400 0.046 0.000 0.804 392 E CB -0.846 28.871 29.700 0.028 0.000 0.740 392 E HN 0.665 nan 8.360 nan 0.000 0.454 393 I N -3.532 117.053 120.570 0.024 0.000 9.134 393 I HA -0.405 3.765 4.170 0.000 0.000 0.127 393 I C 0.084 176.204 176.117 0.006 0.000 1.824 393 I CA 0.952 62.260 61.300 0.013 0.000 2.098 393 I CB -0.624 37.383 38.000 0.012 0.000 3.884 393 I HN 0.488 nan 8.210 nan 0.000 0.188 394 E N 0.000 120.201 120.200 0.001 0.000 2.725 394 E HA 0.000 4.350 4.350 0.000 0.000 0.291 394 E CA 0.000 56.398 56.400 -0.004 0.000 0.976 394 E CB 0.000 29.697 29.700 -0.005 0.000 0.812 394 E HN 0.000 nan 8.360 nan 0.000 0.440