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 1drt_1_A DATA FIRST_RESID 2 DATA SEQUENCE TSVDCTAYGP ELRALAARLP RTPRADLYAF LDAAHTAAAS LPGALATALD DATA SEQUENCE TFNAEGSEDG HLLLRGLPVE ADADLPTTPS STPAPEDRSL LTMEAMLGLV DATA SEQUENCE GRRLGLHTGY RELRSGTVYH DVYPSPGAHH LSSETSETLL EFHTEMAYHR DATA SEQUENCE LQPNYVMLAC SRADHERTAA TLVASVRKAL PLLDERTRAR LLDRRMPCCV DATA SEQUENCE DVAFRXXXXX XXXIAQVKPL YGDADDPFLG YDRELLAPED PADKEAVAAL DATA SEQUENCE SKALDEVTEA VYLEPGDLLI VDNFRTTHAR TPFSPRWDGK DRWLHRVYIR DATA SEQUENCE TDRNGQLSGG ERAGDVVAFT PRG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.556 174.700 -0.240 0.000 1.109 2 T CA 0.000 61.941 62.100 -0.265 0.000 1.349 2 T CB 0.000 68.764 68.868 -0.173 0.000 0.612 3 S N 1.235 116.859 115.700 -0.127 0.000 2.568 3 S HA 0.857 5.098 4.470 -0.383 0.000 0.302 3 S C -0.663 173.898 174.600 -0.067 0.000 1.082 3 S CA -0.820 57.327 58.200 -0.088 0.000 1.009 3 S CB 1.830 65.006 63.200 -0.041 0.000 1.069 3 S HN 0.605 nan 8.310 nan 0.000 0.500 4 V N 2.343 122.223 119.914 -0.056 0.000 2.524 4 V HA 0.294 4.184 4.120 -0.383 0.000 0.297 4 V C -0.808 175.273 176.094 -0.022 0.000 1.035 4 V CA -0.856 61.427 62.300 -0.028 0.000 0.867 4 V CB 1.824 33.640 31.823 -0.012 0.000 1.004 4 V HN 0.868 nan 8.190 nan 0.000 0.426 5 D N 3.308 123.685 120.400 -0.039 0.000 2.338 5 D HA 0.130 4.540 4.640 -0.383 0.000 0.255 5 D C 0.642 176.877 176.300 -0.108 0.000 1.237 5 D CA -0.026 53.935 54.000 -0.066 0.000 0.883 5 D CB 1.404 42.155 40.800 -0.081 0.000 1.087 5 D HN 0.614 nan 8.370 nan 0.000 0.485 6 C N 2.822 122.081 119.300 -0.069 0.000 2.791 6 C HA 0.034 4.264 4.460 -0.383 0.000 0.270 6 C C 2.337 177.232 174.990 -0.159 0.000 1.257 6 C CA -0.194 58.792 59.018 -0.053 0.000 1.699 6 C CB -0.924 26.899 27.740 0.140 0.000 1.904 6 C HN 0.692 nan 8.230 nan 0.000 0.603 7 T N 2.069 116.532 114.554 -0.151 0.000 2.624 7 T HA -0.299 3.821 4.350 -0.383 0.000 0.266 7 T C 2.039 176.643 174.700 -0.160 0.000 1.050 7 T CA 2.315 64.341 62.100 -0.124 0.000 1.163 7 T CB -0.345 68.459 68.868 -0.107 0.000 0.861 7 T HN 0.686 nan 8.240 nan 0.000 0.443 8 A N -0.208 122.431 122.820 -0.302 0.000 2.216 8 A HA 0.032 4.122 4.320 -0.383 0.000 0.214 8 A C 1.555 179.035 177.584 -0.174 0.000 1.160 8 A CA 0.740 52.613 52.037 -0.272 0.000 0.725 8 A CB -0.842 17.959 19.000 -0.333 0.000 0.784 8 A HN 0.780 nan 8.150 nan 0.000 0.472 9 Y N -1.239 119.049 120.300 -0.021 0.000 2.457 9 Y HA 0.148 4.467 4.550 -0.384 0.000 0.263 9 Y C 2.378 178.265 175.900 -0.022 0.000 1.164 9 Y CA -0.373 57.714 58.100 -0.022 0.000 1.274 9 Y CB -0.033 38.413 38.460 -0.025 0.000 1.097 9 Y HN 0.378 nan 8.280 nan 0.000 0.523 10 G N 2.607 111.460 108.800 0.089 0.000 2.719 10 G HA2 -0.301 3.430 3.960 -0.383 0.000 0.219 10 G HA3 -0.301 3.430 3.960 -0.383 0.000 0.219 10 G C -0.778 174.148 174.900 0.045 0.000 1.234 10 G CA 1.291 46.420 45.100 0.048 0.000 0.788 10 G HN 0.269 nan 8.290 nan 0.000 0.619 11 P HA -0.062 nan 4.420 nan 0.000 0.213 11 P C 1.714 179.030 177.300 0.027 0.000 1.170 11 P CA 1.728 64.844 63.100 0.027 0.000 0.902 11 P CB -0.116 31.598 31.700 0.025 0.000 0.789 12 E N -0.841 119.386 120.200 0.044 0.000 2.118 12 E HA -0.147 3.973 4.350 -0.383 0.000 0.195 12 E C 1.997 178.598 176.600 0.003 0.000 0.992 12 E CA 0.895 57.307 56.400 0.020 0.000 0.804 12 E CB -0.574 29.139 29.700 0.021 0.000 0.741 12 E HN 0.225 nan 8.360 nan 0.000 0.458 13 L N 0.157 121.393 121.223 0.022 0.000 2.131 13 L HA -0.080 4.030 4.340 -0.383 0.000 0.206 13 L C 2.401 179.271 176.870 -0.001 0.000 1.087 13 L CA 0.799 55.642 54.840 0.005 0.000 0.767 13 L CB -0.207 41.870 42.059 0.030 0.000 0.917 13 L HN 0.023 nan 8.230 nan 0.000 0.441 14 R N 0.004 120.507 120.500 0.006 0.000 2.148 14 R HA -0.099 4.011 4.340 -0.383 0.000 0.227 14 R C 2.383 178.679 176.300 -0.007 0.000 1.103 14 R CA 1.139 57.238 56.100 -0.001 0.000 0.983 14 R CB -0.358 29.943 30.300 0.001 0.000 0.874 14 R HN 0.340 nan 8.270 nan 0.000 0.451 15 A N 1.275 124.091 122.820 -0.008 0.000 1.840 15 A HA -0.083 4.008 4.320 -0.383 0.000 0.214 15 A C 2.136 179.707 177.584 -0.022 0.000 1.198 15 A CA 0.887 52.916 52.037 -0.013 0.000 0.608 15 A CB -0.572 18.421 19.000 -0.012 0.000 0.839 15 A HN 0.152 nan 8.150 nan 0.000 0.443 16 L N -0.501 120.704 121.223 -0.029 0.000 2.081 16 L HA -0.260 3.851 4.340 -0.383 0.000 0.212 16 L C 3.050 179.894 176.870 -0.042 0.000 1.080 16 L CA 1.134 55.948 54.840 -0.043 0.000 0.754 16 L CB -0.540 41.488 42.059 -0.053 0.000 0.893 16 L HN 0.476 nan 8.230 nan 0.000 0.433 17 A N -0.144 122.659 122.820 -0.028 0.000 1.972 17 A HA -0.125 3.966 4.320 -0.383 0.000 0.219 17 A C 2.444 180.022 177.584 -0.011 0.000 1.169 17 A CA 1.559 53.585 52.037 -0.018 0.000 0.635 17 A CB -0.545 18.450 19.000 -0.009 0.000 0.810 17 A HN 0.414 nan 8.150 nan 0.000 0.446 18 A N -0.390 122.423 122.820 -0.012 0.000 2.119 18 A HA -0.042 4.048 4.320 -0.383 0.000 0.217 18 A C 2.103 179.681 177.584 -0.010 0.000 1.153 18 A CA 0.969 53.002 52.037 -0.007 0.000 0.692 18 A CB -0.374 18.622 19.000 -0.008 0.000 0.799 18 A HN 0.563 nan 8.150 nan 0.000 0.458 19 R N -0.501 119.984 120.500 -0.025 0.000 2.148 19 R HA 0.098 4.209 4.340 -0.383 0.000 0.223 19 R C -0.031 176.248 176.300 -0.036 0.000 1.088 19 R CA 0.252 56.332 56.100 -0.033 0.000 0.985 19 R CB -0.401 29.868 30.300 -0.052 0.000 0.880 19 R HN 0.426 nan 8.270 nan 0.000 0.451 20 L N 2.313 123.511 121.223 -0.041 0.000 2.397 20 L HA 0.231 4.341 4.340 -0.383 0.000 0.271 20 L C -2.051 174.874 176.870 0.091 0.000 1.148 20 L CA -2.264 52.553 54.840 -0.038 0.000 0.825 20 L CB -0.006 41.985 42.059 -0.113 0.000 1.117 20 L HN -0.245 nan 8.230 nan 0.000 0.456 21 P HA 0.031 nan 4.420 nan 0.000 0.265 21 P C 0.026 177.419 177.300 0.154 0.000 1.187 21 P CA 0.119 63.317 63.100 0.163 0.000 0.766 21 P CB 0.459 32.285 31.700 0.209 0.000 0.820 22 R N 0.500 121.037 120.500 0.062 0.000 2.299 22 R HA 0.059 4.170 4.340 -0.383 0.000 0.197 22 R C 0.070 176.344 176.300 -0.043 0.000 0.971 22 R CA 0.772 56.880 56.100 0.013 0.000 1.030 22 R CB -0.062 30.240 30.300 0.004 0.000 0.932 22 R HN 0.427 nan 8.270 nan 0.000 0.477 23 T N 2.256 116.781 114.554 -0.048 0.000 3.327 23 T HA 0.147 4.268 4.350 -0.383 0.000 0.373 23 T C -1.912 172.692 174.700 -0.159 0.000 1.589 23 T CA -1.269 60.772 62.100 -0.099 0.000 1.497 23 T CB 1.647 70.484 68.868 -0.050 0.000 1.032 23 T HN 0.000 nan 8.240 nan 0.000 0.640 24 P HA -0.193 nan 4.420 nan 0.000 0.215 24 P C 1.235 178.318 177.300 -0.362 0.000 1.157 24 P CA 1.280 63.974 63.100 -0.675 0.000 0.874 24 P CB 0.330 31.093 31.700 -1.562 0.000 0.790 25 R N -0.295 120.037 120.500 -0.280 0.000 2.237 25 R HA 0.083 4.194 4.340 -0.383 0.000 0.219 25 R C 2.438 178.697 176.300 -0.069 0.000 1.080 25 R CA 0.944 56.961 56.100 -0.139 0.000 0.995 25 R CB -0.727 29.515 30.300 -0.095 0.000 0.875 25 R HN 0.189 nan 8.270 nan 0.000 0.462 26 A N 0.834 123.618 122.820 -0.061 0.000 2.066 26 A HA -0.109 3.981 4.320 -0.383 0.000 0.218 26 A C 0.584 178.175 177.584 0.012 0.000 1.157 26 A CA 1.040 53.067 52.037 -0.016 0.000 0.670 26 A CB 0.287 19.279 19.000 -0.012 0.000 0.804 26 A HN 0.170 nan 8.150 nan 0.000 0.453 27 D N -1.705 118.705 120.400 0.017 0.000 2.826 27 D HA 0.149 4.560 4.640 -0.383 0.000 0.239 27 D C 0.270 176.620 176.300 0.083 0.000 1.329 27 D CA -0.441 53.600 54.000 0.068 0.000 0.854 27 D CB -0.122 40.732 40.800 0.089 0.000 1.494 27 D HN -0.034 nan 8.370 nan 0.000 0.540 28 L N 2.496 123.723 121.223 0.008 0.000 2.083 28 L HA -0.052 4.058 4.340 -0.383 0.000 0.209 28 L C 1.488 178.390 176.870 0.054 0.000 1.083 28 L CA 1.778 56.614 54.840 -0.006 0.000 0.752 28 L CB -0.522 41.453 42.059 -0.140 0.000 0.899 28 L HN 0.369 nan 8.230 nan 0.000 0.433 29 Y N -0.554 119.810 120.300 0.107 0.000 2.181 29 Y HA -0.209 4.112 4.550 -0.382 0.000 0.288 29 Y C 2.541 178.493 175.900 0.086 0.000 1.146 29 Y CA 1.352 59.503 58.100 0.084 0.000 1.164 29 Y CB -1.135 37.360 38.460 0.057 0.000 0.982 29 Y HN 0.268 nan 8.280 nan 0.000 0.515 30 A N -0.651 122.320 122.820 0.250 0.000 1.930 30 A HA -0.190 3.901 4.320 -0.383 0.000 0.217 30 A C 2.149 179.823 177.584 0.151 0.000 1.175 30 A CA 1.379 53.516 52.037 0.167 0.000 0.627 30 A CB -1.277 17.806 19.000 0.139 0.000 0.815 30 A HN 0.514 nan 8.150 nan 0.000 0.443 31 F N 0.606 120.574 119.950 0.030 0.000 2.113 31 F HA -0.105 4.191 4.527 -0.384 0.000 0.297 31 F C 1.849 177.650 175.800 0.002 0.000 1.103 31 F CA 1.737 59.737 58.000 -0.001 0.000 1.248 31 F CB -0.221 38.760 39.000 -0.033 0.000 0.999 31 F HN 0.126 nan 8.300 nan 0.000 0.475 32 L N 0.167 121.423 121.223 0.055 0.000 2.083 32 L HA -0.197 3.914 4.340 -0.383 0.000 0.209 32 L C 2.115 178.963 176.870 -0.036 0.000 1.083 32 L CA 1.749 56.545 54.840 -0.072 0.000 0.752 32 L CB -0.867 41.207 42.059 0.026 0.000 0.899 32 L HN 0.218 nan 8.230 nan 0.000 0.433 33 D N 0.167 120.590 120.400 0.038 0.000 2.117 33 D HA -0.189 4.221 4.640 -0.383 0.000 0.197 33 D C 2.177 178.493 176.300 0.026 0.000 0.987 33 D CA 1.377 55.419 54.000 0.070 0.000 0.829 33 D CB 0.144 40.994 40.800 0.083 0.000 0.961 33 D HN 0.240 nan 8.370 nan 0.000 0.460 34 A N 0.298 123.083 122.820 -0.059 0.000 1.933 34 A HA 0.044 4.135 4.320 -0.383 0.000 0.218 34 A C 2.329 179.817 177.584 -0.159 0.000 1.175 34 A CA 1.998 53.973 52.037 -0.104 0.000 0.628 34 A CB -0.948 17.973 19.000 -0.131 0.000 0.814 34 A HN 0.333 nan 8.150 nan 0.000 0.444 35 A N -1.185 121.479 122.820 -0.260 0.000 1.969 35 A HA -0.098 3.993 4.320 -0.383 0.000 0.218 35 A C 1.972 179.522 177.584 -0.057 0.000 1.169 35 A CA 1.906 53.803 52.037 -0.233 0.000 0.635 35 A CB -0.736 18.052 19.000 -0.354 0.000 0.810 35 A HN 0.740 nan 8.150 nan 0.000 0.445 36 H N 0.053 119.072 119.070 -0.085 0.000 2.389 36 H HA -0.054 4.273 4.556 -0.383 0.000 0.299 36 H C 2.020 177.325 175.328 -0.039 0.000 1.081 36 H CA 2.255 58.285 56.048 -0.032 0.000 1.345 36 H CB -0.382 29.378 29.762 -0.003 0.000 1.393 36 H HN 0.351 nan 8.280 nan 0.000 0.520 37 T N 0.088 114.558 114.554 -0.140 0.000 2.737 37 T HA -0.083 4.037 4.350 -0.383 0.000 0.265 37 T C 2.239 176.840 174.700 -0.166 0.000 1.038 37 T CA 1.419 63.408 62.100 -0.184 0.000 1.144 37 T CB -0.709 68.106 68.868 -0.088 0.000 0.866 37 T HN 0.527 nan 8.240 nan 0.000 0.434 38 A N 1.381 124.125 122.820 -0.127 0.000 1.972 38 A HA 0.215 4.306 4.320 -0.383 0.000 0.219 38 A C 2.592 180.108 177.584 -0.113 0.000 1.169 38 A CA 1.619 53.590 52.037 -0.110 0.000 0.635 38 A CB -0.959 17.979 19.000 -0.103 0.000 0.810 38 A HN 0.497 nan 8.150 nan 0.000 0.446 39 A N -0.140 122.608 122.820 -0.119 0.000 2.024 39 A HA 0.153 4.244 4.320 -0.383 0.000 0.220 39 A C 2.327 179.840 177.584 -0.119 0.000 1.164 39 A CA 1.783 53.762 52.037 -0.098 0.000 0.643 39 A CB -0.748 18.223 19.000 -0.049 0.000 0.806 39 A HN 1.050 nan 8.150 nan 0.000 0.451 40 A N -0.962 121.761 122.820 -0.162 0.000 2.121 40 A HA 0.081 4.171 4.320 -0.383 0.000 0.218 40 A C 1.907 179.428 177.584 -0.106 0.000 1.154 40 A CA 1.488 53.441 52.037 -0.140 0.000 0.679 40 A CB -0.325 18.577 19.000 -0.164 0.000 0.795 40 A HN 0.367 nan 8.150 nan 0.000 0.458 41 S N -0.173 115.465 115.700 -0.104 0.000 2.583 41 S HA 0.355 4.596 4.470 -0.383 0.000 0.239 41 S C 0.225 174.761 174.600 -0.106 0.000 0.966 41 S CA -0.422 57.723 58.200 -0.092 0.000 0.973 41 S CB -0.324 62.828 63.200 -0.080 0.000 0.794 41 S HN 0.437 nan 8.310 nan 0.000 0.463 42 L N 2.587 123.739 121.223 -0.119 0.000 2.426 42 L HA 0.230 4.340 4.340 -0.383 0.000 0.271 42 L C -2.234 174.512 176.870 -0.206 0.000 1.169 42 L CA -1.964 52.781 54.840 -0.158 0.000 0.836 42 L CB -0.177 41.796 42.059 -0.143 0.000 1.112 42 L HN -0.061 nan 8.230 nan 0.000 0.465 43 P HA -0.079 nan 4.420 nan 0.000 0.260 43 P C 0.854 177.983 177.300 -0.285 0.000 1.172 43 P CA 0.440 63.303 63.100 -0.395 0.000 0.760 43 P CB 0.742 31.875 31.700 -0.945 0.000 0.773 44 G N 4.089 112.796 108.800 -0.155 0.000 2.703 44 G HA2 -0.408 3.322 3.960 -0.383 0.000 0.222 44 G HA3 -0.408 3.322 3.960 -0.383 0.000 0.222 44 G C 1.533 176.388 174.900 -0.074 0.000 1.183 44 G CA 1.164 46.211 45.100 -0.089 0.000 0.775 44 G HN 0.566 nan 8.290 nan 0.000 0.615 45 A N 0.279 123.071 122.820 -0.048 0.000 1.873 45 A HA -0.038 4.052 4.320 -0.383 0.000 0.218 45 A C 2.454 180.029 177.584 -0.016 0.000 1.193 45 A CA 2.121 54.167 52.037 0.015 0.000 0.629 45 A CB -0.662 18.421 19.000 0.138 0.000 0.826 45 A HN 0.621 nan 8.150 nan 0.000 0.447 46 L N -0.269 120.890 121.223 -0.106 0.000 2.012 46 L HA -0.120 3.990 4.340 -0.383 0.000 0.210 46 L C 2.740 179.558 176.870 -0.087 0.000 1.073 46 L CA 2.389 57.168 54.840 -0.102 0.000 0.748 46 L CB -0.929 40.972 42.059 -0.263 0.000 0.891 46 L HN 0.388 nan 8.230 nan 0.000 0.431 47 A N -1.686 121.067 122.820 -0.111 0.000 1.908 47 A HA -0.244 3.847 4.320 -0.383 0.000 0.218 47 A C 2.272 179.835 177.584 -0.036 0.000 1.181 47 A CA 2.496 54.488 52.037 -0.074 0.000 0.627 47 A CB -1.283 17.670 19.000 -0.079 0.000 0.818 47 A HN 0.535 nan 8.150 nan 0.000 0.445 48 T N 0.273 114.811 114.554 -0.027 0.000 2.708 48 T HA -0.024 4.096 4.350 -0.383 0.000 0.266 48 T C 2.252 176.959 174.700 0.012 0.000 1.037 48 T CA 1.693 63.791 62.100 -0.003 0.000 1.146 48 T CB -0.536 68.332 68.868 0.001 0.000 0.865 48 T HN 0.626 nan 8.240 nan 0.000 0.435 49 A N 1.366 124.191 122.820 0.009 0.000 1.883 49 A HA -0.042 4.048 4.320 -0.383 0.000 0.217 49 A C 2.337 179.944 177.584 0.039 0.000 1.186 49 A CA 1.347 53.396 52.037 0.021 0.000 0.624 49 A CB -0.938 18.063 19.000 0.001 0.000 0.822 49 A HN 0.476 nan 8.150 nan 0.000 0.444 50 L N -0.663 120.563 121.223 0.005 0.000 2.017 50 L HA -0.204 3.906 4.340 -0.383 0.000 0.208 50 L C 2.197 179.096 176.870 0.049 0.000 1.073 50 L CA 1.617 56.462 54.840 0.009 0.000 0.745 50 L CB -0.785 41.254 42.059 -0.034 0.000 0.894 50 L HN 0.303 nan 8.230 nan 0.000 0.432 51 D N -0.613 119.806 120.400 0.032 0.000 2.117 51 D HA -0.142 4.269 4.640 -0.383 0.000 0.197 51 D C 2.199 178.531 176.300 0.052 0.000 0.987 51 D CA 1.539 55.562 54.000 0.037 0.000 0.829 51 D CB -0.253 40.560 40.800 0.022 0.000 0.961 51 D HN 0.221 nan 8.370 nan 0.000 0.460 52 T N 0.215 114.806 114.554 0.062 0.000 2.708 52 T HA -0.142 3.979 4.350 -0.383 0.000 0.266 52 T C 1.734 176.485 174.700 0.086 0.000 1.037 52 T CA 0.663 62.802 62.100 0.064 0.000 1.146 52 T CB -0.482 68.424 68.868 0.064 0.000 0.865 52 T HN 0.146 nan 8.240 nan 0.000 0.435 53 F N 1.934 121.872 119.950 -0.020 0.000 2.234 53 F HA -0.025 4.267 4.527 -0.393 0.000 0.299 53 F C 2.189 177.997 175.800 0.013 0.000 1.087 53 F CA 1.076 59.064 58.000 -0.020 0.000 1.340 53 F CB -0.300 38.658 39.000 -0.071 0.000 1.031 53 F HN 0.150 nan 8.300 nan 0.000 0.500 54 N N -0.258 118.471 118.700 0.049 0.000 2.188 54 N HA -0.162 4.348 4.740 -0.383 0.000 0.184 54 N C 1.893 177.436 175.510 0.055 0.000 1.018 54 N CA 0.906 53.985 53.050 0.049 0.000 0.858 54 N CB -0.135 38.390 38.487 0.064 0.000 0.989 54 N HN 0.367 nan 8.380 nan 0.000 0.426 55 A N 0.599 123.433 122.820 0.024 0.000 1.911 55 A HA 0.016 4.107 4.320 -0.383 0.000 0.212 55 A C 1.742 179.323 177.584 -0.004 0.000 1.189 55 A CA 0.850 52.902 52.037 0.026 0.000 0.639 55 A CB -0.100 18.917 19.000 0.028 0.000 0.839 55 A HN 0.368 nan 8.150 nan 0.000 0.449 56 E N -1.165 119.010 120.200 -0.042 0.000 2.364 56 E HA 0.360 4.481 4.350 -0.383 0.000 0.196 56 E C 1.125 177.647 176.600 -0.131 0.000 0.990 56 E CA 0.171 56.536 56.400 -0.058 0.000 0.886 56 E CB 0.125 29.808 29.700 -0.028 0.000 0.866 56 E HN 0.662 nan 8.360 nan 0.000 0.493 57 G N 1.676 110.286 108.800 -0.316 0.000 2.645 57 G HA2 -0.249 3.481 3.960 -0.383 0.000 0.239 57 G HA3 -0.249 3.481 3.960 -0.383 0.000 0.239 57 G C -0.080 174.663 174.900 -0.263 0.000 1.331 57 G CA -0.138 44.630 45.100 -0.552 0.000 0.890 57 G HN 0.530 nan 8.290 nan 0.000 0.572 58 S N -1.953 113.706 115.700 -0.069 0.000 2.638 58 S HA 0.714 4.954 4.470 -0.383 0.000 0.274 58 S C 0.574 175.217 174.600 0.072 0.000 1.157 58 S CA 0.403 58.660 58.200 0.094 0.000 0.826 58 S CB 2.083 65.445 63.200 0.270 0.000 1.139 58 S HN 0.745 nan 8.310 nan 0.000 0.474 59 E N 1.319 121.553 120.200 0.057 0.000 2.106 59 E HA -0.103 4.017 4.350 -0.383 0.000 0.192 59 E C 0.964 177.609 176.600 0.076 0.000 0.984 59 E CA 1.842 58.268 56.400 0.044 0.000 0.806 59 E CB -0.431 29.286 29.700 0.029 0.000 0.750 59 E HN 0.890 nan 8.360 nan 0.000 0.458 60 D N -0.869 119.595 120.400 0.107 0.000 2.339 60 D HA 0.084 4.495 4.640 -0.383 0.000 0.217 60 D C 1.120 177.614 176.300 0.323 0.000 1.050 60 D CA 0.611 54.720 54.000 0.183 0.000 0.856 60 D CB -0.216 40.692 40.800 0.179 0.000 0.922 60 D HN 0.118 nan 8.370 nan 0.000 0.518 61 G N 1.280 110.243 108.800 0.273 0.000 2.283 61 G HA2 -0.263 3.468 3.960 -0.383 0.000 0.280 61 G HA3 -0.263 3.468 3.960 -0.383 0.000 0.280 61 G C -0.013 175.208 174.900 0.534 0.000 1.029 61 G CA 0.740 46.049 45.100 0.349 0.000 0.840 61 G HN 0.954 nan 8.290 nan 0.000 0.505 62 H N -3.442 115.832 119.070 0.340 0.000 3.060 62 H HA 0.603 4.934 4.556 -0.375 0.000 0.330 62 H C -2.041 173.118 175.328 -0.281 0.000 1.305 62 H CA -1.420 54.688 56.048 0.100 0.000 1.209 62 H CB 1.230 31.012 29.762 0.033 0.000 1.913 62 H HN 0.581 nan 8.280 nan 0.000 0.534 63 L N 2.543 123.362 121.223 -0.674 0.000 2.372 63 L HA 0.396 4.506 4.340 -0.383 0.000 0.273 63 L C -1.540 175.119 176.870 -0.352 0.000 0.989 63 L CA -0.748 53.642 54.840 -0.750 0.000 0.841 63 L CB 1.271 42.576 42.059 -1.258 0.000 1.225 63 L HN 0.589 nan 8.230 nan 0.000 0.414 64 L N 6.005 127.107 121.223 -0.203 0.000 2.264 64 L HA 0.539 4.650 4.340 -0.383 0.000 0.289 64 L C -1.259 175.558 176.870 -0.088 0.000 1.044 64 L CA -0.033 54.760 54.840 -0.078 0.000 0.807 64 L CB 0.945 43.014 42.059 0.017 0.000 1.192 64 L HN 0.548 nan 8.230 nan 0.000 0.425 65 L N 6.365 127.544 121.223 -0.073 0.000 2.257 65 L HA 0.532 4.643 4.340 -0.383 0.000 0.290 65 L C 0.167 177.023 176.870 -0.023 0.000 1.044 65 L CA -0.578 54.234 54.840 -0.047 0.000 0.810 65 L CB 0.644 42.678 42.059 -0.042 0.000 1.193 65 L HN 0.602 nan 8.230 nan 0.000 0.425 66 R N 1.835 122.324 120.500 -0.018 0.000 2.643 66 R HA 0.425 4.535 4.340 -0.383 0.000 0.272 66 R C 0.763 177.053 176.300 -0.016 0.000 0.995 66 R CA -0.138 55.953 56.100 -0.015 0.000 1.032 66 R CB 1.498 31.788 30.300 -0.017 0.000 1.126 66 R HN 0.820 nan 8.270 nan 0.000 0.505 67 G N 1.282 110.072 108.800 -0.017 0.000 2.249 67 G HA2 -0.270 3.460 3.960 -0.383 0.000 0.273 67 G HA3 -0.270 3.460 3.960 -0.383 0.000 0.273 67 G C 0.137 175.031 174.900 -0.010 0.000 1.036 67 G CA 0.241 45.328 45.100 -0.021 0.000 0.824 67 G HN 0.376 nan 8.290 nan 0.000 0.504 68 L N 0.963 122.186 121.223 0.000 0.000 2.464 68 L HA 0.362 4.472 4.340 -0.383 0.000 0.264 68 L C -0.953 175.918 176.870 0.000 0.000 1.199 68 L CA -1.912 52.935 54.840 0.012 0.000 0.818 68 L CB 0.371 42.437 42.059 0.010 0.000 1.102 68 L HN 0.027 nan 8.230 nan 0.000 0.473 69 P HA 0.097 nan 4.420 nan 0.000 0.269 69 P C -0.958 176.329 177.300 -0.021 0.000 1.209 69 P CA 0.056 63.152 63.100 -0.007 0.000 0.776 69 P CB 1.749 33.448 31.700 -0.002 0.000 0.876 70 V N 1.577 121.474 119.914 -0.027 0.000 3.077 70 V HA 0.209 4.100 4.120 -0.383 0.000 0.299 70 V C -0.975 175.097 176.094 -0.038 0.000 1.276 70 V CA -0.834 61.441 62.300 -0.042 0.000 0.993 70 V CB 2.301 34.098 31.823 -0.044 0.000 1.076 70 V HN 0.413 nan 8.190 nan 0.000 0.434 71 E N 3.228 123.400 120.200 -0.047 0.000 2.415 71 E HA 0.542 4.662 4.350 -0.383 0.000 0.262 71 E C 0.506 177.093 176.600 -0.022 0.000 1.038 71 E CA 0.651 57.032 56.400 -0.032 0.000 0.921 71 E CB 0.744 30.423 29.700 -0.034 0.000 0.950 71 E HN 1.073 nan 8.360 nan 0.000 0.438 72 A N 1.959 124.772 122.820 -0.011 0.000 2.507 72 A HA -0.055 4.036 4.320 -0.383 0.000 0.235 72 A C 1.007 178.593 177.584 0.003 0.000 1.070 72 A CA 0.221 52.255 52.037 -0.005 0.000 0.768 72 A CB 0.095 19.095 19.000 -0.000 0.000 1.011 72 A HN 0.832 nan 8.150 nan 0.000 0.502 73 D N 1.263 121.667 120.400 0.006 0.000 2.182 73 D HA -0.102 4.309 4.640 -0.383 0.000 0.201 73 D C 1.830 178.151 176.300 0.036 0.000 0.986 73 D CA 2.069 56.081 54.000 0.020 0.000 0.847 73 D CB -0.021 40.788 40.800 0.014 0.000 0.942 73 D HN 0.607 nan 8.370 nan 0.000 0.467 74 A N -0.259 122.577 122.820 0.028 0.000 2.119 74 A HA -0.061 4.029 4.320 -0.383 0.000 0.217 74 A C 1.458 179.063 177.584 0.035 0.000 1.153 74 A CA 1.112 53.169 52.037 0.032 0.000 0.692 74 A CB -0.041 18.973 19.000 0.024 0.000 0.799 74 A HN 0.131 nan 8.150 nan 0.000 0.458 75 D N -0.686 119.731 120.400 0.029 0.000 2.350 75 D HA 0.201 4.611 4.640 -0.383 0.000 0.213 75 D C 0.326 176.650 176.300 0.040 0.000 1.031 75 D CA 0.156 54.172 54.000 0.027 0.000 0.861 75 D CB 0.130 40.937 40.800 0.012 0.000 0.926 75 D HN 0.357 nan 8.370 nan 0.000 0.520 76 L N 1.297 122.557 121.223 0.061 0.000 2.375 76 L HA 0.303 4.414 4.340 -0.383 0.000 0.271 76 L C -1.776 175.202 176.870 0.180 0.000 1.107 76 L CA -1.690 53.214 54.840 0.106 0.000 0.806 76 L CB 0.718 42.848 42.059 0.118 0.000 1.146 76 L HN -0.236 nan 8.230 nan 0.000 0.447 77 P HA 0.091 nan 4.420 nan 0.000 0.275 77 P C -0.578 176.852 177.300 0.217 0.000 1.270 77 P CA -0.436 62.799 63.100 0.225 0.000 0.791 77 P CB 0.321 32.181 31.700 0.267 0.000 1.089 78 T N 0.607 115.200 114.554 0.066 0.000 2.926 78 T HA 0.108 4.228 4.350 -0.383 0.000 0.307 78 T C 0.142 174.728 174.700 -0.191 0.000 1.059 78 T CA 0.085 62.178 62.100 -0.011 0.000 1.122 78 T CB -0.348 68.494 68.868 -0.043 0.000 0.972 78 T HN 0.285 nan 8.240 nan 0.000 0.545 79 T N 5.844 120.267 114.554 -0.219 0.000 2.908 79 T HA 0.121 4.242 4.350 -0.383 0.000 0.301 79 T C -2.030 172.226 174.700 -0.739 0.000 1.019 79 T CA -0.702 61.046 62.100 -0.587 0.000 1.152 79 T CB 0.080 68.804 68.868 -0.239 0.000 0.966 79 T HN 0.361 nan 8.240 nan 0.000 0.540 80 P HA 0.052 nan 4.420 nan 0.000 0.265 80 P C 0.352 177.013 177.300 -1.064 0.000 1.187 80 P CA -0.030 62.494 63.100 -0.959 0.000 0.766 80 P CB 0.458 31.560 31.700 -0.996 0.000 0.820 81 S N -0.106 115.193 115.700 -0.668 0.000 2.559 81 S HA 0.330 4.571 4.470 -0.383 0.000 0.226 81 S C 0.188 174.637 174.600 -0.252 0.000 1.000 81 S CA 0.026 57.970 58.200 -0.426 0.000 0.948 81 S CB -0.352 62.741 63.200 -0.179 0.000 0.870 81 S HN 0.507 nan 8.310 nan 0.000 0.497 82 S N -0.305 115.214 115.700 -0.303 0.000 2.587 82 S HA 0.664 4.905 4.470 -0.383 0.000 0.269 82 S C -0.958 173.698 174.600 0.094 0.000 1.154 82 S CA -0.556 57.660 58.200 0.027 0.000 0.824 82 S CB 1.314 64.507 63.200 -0.012 0.000 1.118 82 S HN 0.219 nan 8.310 nan 0.000 0.462 83 T N 1.734 116.377 114.554 0.149 0.000 2.893 83 T HA 0.787 4.908 4.350 -0.383 0.000 0.291 83 T C -2.745 171.988 174.700 0.055 0.000 1.028 83 T CA -1.340 60.832 62.100 0.120 0.000 0.995 83 T CB 0.957 69.900 68.868 0.125 0.000 1.051 83 T HN 0.762 nan 8.240 nan 0.000 0.470 84 P HA 0.555 nan 4.420 nan 0.000 0.276 84 P C -0.822 176.519 177.300 0.067 0.000 1.252 84 P CA -0.599 62.541 63.100 0.068 0.000 0.802 84 P CB 0.524 32.260 31.700 0.059 0.000 1.035 85 A N 1.857 124.734 122.820 0.094 0.000 2.351 85 A HA 0.466 4.556 4.320 -0.383 0.000 0.257 85 A C -2.064 175.547 177.584 0.045 0.000 1.087 85 A CA -1.174 50.909 52.037 0.076 0.000 0.798 85 A CB -1.319 17.757 19.000 0.126 0.000 1.033 85 A HN 0.425 nan 8.150 nan 0.000 0.488 86 P HA 0.085 nan 4.420 nan 0.000 0.267 86 P C 0.618 177.921 177.300 0.004 0.000 1.205 86 P CA -0.016 63.090 63.100 0.011 0.000 0.765 86 P CB 0.648 32.350 31.700 0.003 0.000 0.828 87 E N 2.895 123.096 120.200 0.002 0.000 2.209 87 E HA -0.243 3.878 4.350 -0.383 0.000 0.196 87 E C 0.778 177.360 176.600 -0.030 0.000 0.993 87 E CA 1.269 57.662 56.400 -0.012 0.000 0.819 87 E CB 0.072 29.770 29.700 -0.004 0.000 0.745 87 E HN 0.526 nan 8.360 nan 0.000 0.477 88 D N -0.019 120.369 120.400 -0.020 0.000 2.355 88 D HA -0.112 4.298 4.640 -0.383 0.000 0.218 88 D C 0.678 176.960 176.300 -0.030 0.000 1.004 88 D CA -0.069 53.917 54.000 -0.024 0.000 0.880 88 D CB -0.349 40.444 40.800 -0.012 0.000 0.911 88 D HN -0.010 nan 8.370 nan 0.000 0.528 89 R N 1.492 121.975 120.500 -0.029 0.000 2.502 89 R HA 0.050 4.160 4.340 -0.383 0.000 0.292 89 R C -0.188 176.078 176.300 -0.056 0.000 0.998 89 R CA -0.012 56.075 56.100 -0.021 0.000 1.056 89 R CB 0.408 30.712 30.300 0.006 0.000 0.939 89 R HN -0.096 nan 8.270 nan 0.000 0.411 90 S N 3.925 119.602 115.700 -0.038 0.000 2.568 90 S HA -0.017 4.223 4.470 -0.383 0.000 0.282 90 S C -0.089 174.455 174.600 -0.093 0.000 1.338 90 S CA -0.636 57.531 58.200 -0.055 0.000 1.045 90 S CB 0.603 63.788 63.200 -0.026 0.000 0.873 90 S HN 0.490 nan 8.310 nan 0.000 0.516 91 L N 3.531 124.682 121.223 -0.121 0.000 2.513 91 L HA 0.230 4.340 4.340 -0.383 0.000 0.272 91 L C -0.718 176.068 176.870 -0.139 0.000 1.187 91 L CA 0.667 55.406 54.840 -0.169 0.000 0.895 91 L CB -0.311 41.684 42.059 -0.108 0.000 1.147 91 L HN 0.505 nan 8.230 nan 0.000 0.483 92 L N 5.197 126.293 121.223 -0.212 0.000 2.343 92 L HA 0.341 4.452 4.340 -0.383 0.000 0.275 92 L C 1.506 178.253 176.870 -0.204 0.000 1.056 92 L CA -0.608 54.101 54.840 -0.218 0.000 0.804 92 L CB 1.337 43.192 42.059 -0.340 0.000 1.203 92 L HN 0.702 nan 8.230 nan 0.000 0.440 93 T N 0.960 115.427 114.554 -0.145 0.000 2.720 93 T HA -0.159 3.961 4.350 -0.383 0.000 0.268 93 T C 1.822 176.459 174.700 -0.105 0.000 1.037 93 T CA 1.393 63.435 62.100 -0.097 0.000 1.144 93 T CB -0.097 68.731 68.868 -0.067 0.000 0.864 93 T HN 0.441 nan 8.240 nan 0.000 0.444 94 M N 1.037 120.540 119.600 -0.162 0.000 2.296 94 M HA 0.025 4.276 4.480 -0.383 0.000 0.265 94 M C 2.083 178.304 176.300 -0.132 0.000 1.064 94 M CA 1.076 56.301 55.300 -0.125 0.000 1.109 94 M CB -0.998 31.546 32.600 -0.093 0.000 1.396 94 M HN 0.380 nan 8.290 nan 0.000 0.430 95 E N -0.087 119.948 120.200 -0.275 0.000 2.107 95 E HA -0.060 4.061 4.350 -0.383 0.000 0.191 95 E C 2.086 178.721 176.600 0.059 0.000 0.982 95 E CA 1.007 57.298 56.400 -0.181 0.000 0.809 95 E CB 0.020 29.413 29.700 -0.512 0.000 0.756 95 E HN 0.477 nan 8.360 nan 0.000 0.459 96 A N 1.174 124.009 122.820 0.024 0.000 1.902 96 A HA -0.198 3.892 4.320 -0.383 0.000 0.217 96 A C 2.117 179.758 177.584 0.095 0.000 1.181 96 A CA 1.281 53.387 52.037 0.114 0.000 0.623 96 A CB -0.304 18.722 19.000 0.043 0.000 0.818 96 A HN 0.132 nan 8.150 nan 0.000 0.443 97 M N -0.418 119.214 119.600 0.053 0.000 2.159 97 M HA -0.038 4.212 4.480 -0.383 0.000 0.263 97 M C 2.095 178.448 176.300 0.089 0.000 1.063 97 M CA 1.170 56.498 55.300 0.045 0.000 1.110 97 M CB -1.399 31.212 32.600 0.019 0.000 1.374 97 M HN 0.381 nan 8.290 nan 0.000 0.411 98 L N -0.752 120.562 121.223 0.152 0.000 2.201 98 L HA -0.107 4.004 4.340 -0.383 0.000 0.212 98 L C 2.512 179.589 176.870 0.345 0.000 1.105 98 L CA 0.980 55.947 54.840 0.211 0.000 0.775 98 L CB -0.993 41.234 42.059 0.280 0.000 0.913 98 L HN 0.376 nan 8.230 nan 0.000 0.440 99 G N -0.050 108.966 108.800 0.360 0.000 2.404 99 G HA2 -0.127 3.603 3.960 -0.383 0.000 0.213 99 G HA3 -0.127 3.603 3.960 -0.383 0.000 0.213 99 G C 1.570 176.570 174.900 0.167 0.000 1.189 99 G CA 0.196 45.476 45.100 0.299 0.000 0.796 99 G HN 0.148 nan 8.290 nan 0.000 0.532 100 L N 0.262 121.526 121.223 0.070 0.000 1.955 100 L HA -0.110 4.001 4.340 -0.383 0.000 0.213 100 L C 2.999 179.894 176.870 0.041 0.000 1.072 100 L CA 0.866 55.718 54.840 0.021 0.000 0.755 100 L CB -0.809 41.241 42.059 -0.015 0.000 0.888 100 L HN 0.066 nan 8.230 nan 0.000 0.432 101 V N 0.319 120.252 119.914 0.031 0.000 2.407 101 V HA -0.219 3.672 4.120 -0.383 0.000 0.248 101 V C 2.598 178.689 176.094 -0.005 0.000 1.055 101 V CA 1.953 64.251 62.300 -0.004 0.000 1.049 101 V CB -1.297 30.509 31.823 -0.027 0.000 0.662 101 V HN 0.616 nan 8.190 nan 0.000 0.455 102 G N -0.062 108.761 108.800 0.038 0.000 2.446 102 G HA2 -0.232 3.499 3.960 -0.383 0.000 0.217 102 G HA3 -0.232 3.499 3.960 -0.383 0.000 0.217 102 G C 1.655 176.544 174.900 -0.019 0.000 1.168 102 G CA 0.416 45.463 45.100 -0.089 0.000 0.771 102 G HN 0.326 nan 8.290 nan 0.000 0.551 103 R N 0.079 120.702 120.500 0.205 0.000 2.237 103 R HA 0.069 4.180 4.340 -0.383 0.000 0.219 103 R C 2.403 178.802 176.300 0.165 0.000 1.080 103 R CA 0.693 56.916 56.100 0.206 0.000 0.995 103 R CB -0.462 29.998 30.300 0.267 0.000 0.875 103 R HN 0.322 nan 8.270 nan 0.000 0.462 104 R N 0.751 121.307 120.500 0.093 0.000 2.115 104 R HA 0.031 4.142 4.340 -0.383 0.000 0.230 104 R C 1.945 178.271 176.300 0.044 0.000 1.111 104 R CA 1.212 57.348 56.100 0.060 0.000 0.976 104 R CB -0.292 30.011 30.300 0.005 0.000 0.870 104 R HN 0.191 nan 8.270 nan 0.000 0.445 105 L N -1.964 119.264 121.223 0.007 0.000 2.221 105 L HA 0.340 4.451 4.340 -0.383 0.000 0.202 105 L C 1.302 178.211 176.870 0.065 0.000 1.074 105 L CA 0.544 55.385 54.840 0.001 0.000 0.795 105 L CB 0.018 42.003 42.059 -0.123 0.000 0.960 105 L HN 0.433 nan 8.230 nan 0.000 0.458 106 G N -0.788 108.035 108.800 0.038 0.000 2.474 106 G HA2 0.349 4.080 3.960 -0.383 0.000 0.234 106 G HA3 0.349 4.080 3.960 -0.383 0.000 0.234 106 G C -1.766 173.142 174.900 0.014 0.000 1.204 106 G CA -0.761 44.364 45.100 0.041 0.000 0.939 106 G HN -0.110 nan 8.290 nan 0.000 0.491 107 L N 1.890 123.124 121.223 0.018 0.000 2.287 107 L HA 0.434 4.544 4.340 -0.383 0.000 0.287 107 L C -0.077 176.820 176.870 0.046 0.000 1.022 107 L CA -0.992 53.885 54.840 0.061 0.000 0.814 107 L CB 1.384 43.477 42.059 0.058 0.000 1.217 107 L HN 0.486 nan 8.230 nan 0.000 0.420 108 H N 2.374 121.456 119.070 0.020 0.000 2.964 108 H HA 0.108 4.436 4.556 -0.380 0.000 0.328 108 H C -0.467 174.862 175.328 0.002 0.000 1.030 108 H CA 0.264 56.307 56.048 -0.008 0.000 1.445 108 H CB 0.675 30.402 29.762 -0.059 0.000 1.449 108 H HN 0.513 nan 8.280 nan 0.000 0.581 109 T N 2.728 117.356 114.554 0.123 0.000 2.848 109 T HA 0.360 4.481 4.350 -0.383 0.000 0.285 109 T C 0.620 175.360 174.700 0.067 0.000 0.995 109 T CA -0.819 61.303 62.100 0.035 0.000 0.970 109 T CB 1.833 70.667 68.868 -0.057 0.000 0.976 109 T HN 0.729 nan 8.240 nan 0.000 0.441 110 G N 1.075 109.854 108.800 -0.035 0.000 2.412 110 G HA2 0.584 4.314 3.960 -0.383 0.000 0.318 110 G HA3 0.584 4.314 3.960 -0.383 0.000 0.318 110 G C -1.499 173.337 174.900 -0.108 0.000 1.146 110 G CA -0.482 44.674 45.100 0.094 0.000 0.882 110 G HN 0.687 nan 8.290 nan 0.000 0.501 111 Y N 1.156 121.625 120.300 0.282 0.000 2.447 111 Y HA 0.292 4.626 4.550 -0.360 0.000 0.325 111 Y C 1.443 177.535 175.900 0.320 0.000 0.976 111 Y CA -0.897 57.397 58.100 0.324 0.000 1.280 111 Y CB 1.873 40.578 38.460 0.409 0.000 1.104 111 Y HN 0.679 nan 8.280 nan 0.000 0.486 112 R N 1.626 122.316 120.500 0.317 0.000 2.224 112 R HA -0.293 3.818 4.340 -0.383 0.000 0.251 112 R C 1.064 177.484 176.300 0.200 0.000 1.123 112 R CA 2.500 58.741 56.100 0.236 0.000 0.944 112 R CB -0.050 30.373 30.300 0.206 0.000 0.910 112 R HN 0.722 nan 8.270 nan 0.000 0.440 113 E N -0.651 119.687 120.200 0.230 0.000 2.478 113 E HA 0.026 4.147 4.350 -0.383 0.000 0.198 113 E C -0.230 176.269 176.600 -0.169 0.000 1.046 113 E CA 0.328 56.735 56.400 0.012 0.000 0.870 113 E CB -0.081 29.596 29.700 -0.038 0.000 0.818 113 E HN 0.186 nan 8.360 nan 0.000 0.527 114 L N 1.000 122.219 121.223 -0.007 0.000 2.296 114 L HA 0.336 4.447 4.340 -0.383 0.000 0.286 114 L C -0.465 176.431 176.870 0.043 0.000 1.023 114 L CA -0.485 54.331 54.840 -0.040 0.000 0.812 114 L CB 0.745 42.908 42.059 0.174 0.000 1.223 114 L HN -0.053 nan 8.230 nan 0.000 0.421 115 R N 3.531 123.978 120.500 -0.090 0.000 3.251 115 R HA -0.204 3.907 4.340 -0.383 0.000 0.249 115 R C 0.595 176.896 176.300 0.001 0.000 0.949 115 R CA 0.837 56.862 56.100 -0.124 0.000 0.645 115 R CB -2.633 27.401 30.300 -0.445 0.000 1.065 115 R HN 0.875 nan 8.270 nan 0.000 0.452 116 S N -2.430 113.278 115.700 0.012 0.000 3.358 116 S HA -0.252 3.988 4.470 -0.383 0.000 0.309 116 S C 1.130 175.784 174.600 0.089 0.000 1.247 116 S CA 2.164 60.390 58.200 0.043 0.000 0.961 116 S CB -1.152 62.073 63.200 0.040 0.000 1.074 116 S HN 1.638 nan 8.310 nan 0.000 0.625 117 G N 0.377 109.258 108.800 0.136 0.000 2.147 117 G HA2 -0.291 3.439 3.960 -0.383 0.000 0.244 117 G HA3 -0.291 3.439 3.960 -0.383 0.000 0.244 117 G C 0.138 175.155 174.900 0.196 0.000 1.005 117 G CA 0.970 46.178 45.100 0.179 0.000 0.713 117 G HN 1.637 nan 8.290 nan 0.000 0.515 118 T N -3.151 111.549 114.554 0.244 0.000 2.849 118 T HA 0.649 4.770 4.350 -0.383 0.000 0.284 118 T C 1.407 176.299 174.700 0.319 0.000 1.004 118 T CA 0.047 62.302 62.100 0.257 0.000 1.021 118 T CB 2.241 71.266 68.868 0.263 0.000 1.013 118 T HN 0.462 nan 8.240 nan 0.000 0.527 119 V N -0.419 119.602 119.914 0.179 0.000 2.581 119 V HA 0.169 4.060 4.120 -0.383 0.000 0.240 119 V C 0.231 176.218 176.094 -0.178 0.000 1.054 119 V CA 0.405 62.708 62.300 0.005 0.000 1.076 119 V CB -0.607 31.212 31.823 -0.007 0.000 0.748 119 V HN 0.828 nan 8.190 nan 0.000 0.474 120 Y N 1.262 121.579 120.300 0.029 0.000 2.404 120 Y HA 0.356 4.679 4.550 -0.378 0.000 0.344 120 Y C 0.457 176.507 175.900 0.249 0.000 0.995 120 Y CA -0.025 58.110 58.100 0.058 0.000 1.201 120 Y CB 0.018 38.506 38.460 0.046 0.000 1.151 120 Y HN 0.325 nan 8.280 nan 0.000 0.517 121 H N 2.636 121.819 119.070 0.189 0.000 2.476 121 H HA 0.211 4.534 4.556 -0.389 0.000 0.328 121 H C -0.885 174.603 175.328 0.267 0.000 1.073 121 H CA -1.241 54.919 56.048 0.187 0.000 1.229 121 H CB 1.184 30.994 29.762 0.080 0.000 1.432 121 H HN 0.559 nan 8.280 nan 0.000 0.477 122 D N 3.368 124.032 120.400 0.439 0.000 2.277 122 D HA 0.099 4.509 4.640 -0.383 0.000 0.249 122 D C -0.342 176.166 176.300 0.346 0.000 1.134 122 D CA -0.169 54.127 54.000 0.493 0.000 0.863 122 D CB 2.188 43.307 40.800 0.531 0.000 1.143 122 D HN 0.184 nan 8.370 nan 0.000 0.458 123 V N 4.949 125.043 119.914 0.299 0.000 2.275 123 V HA 0.234 4.125 4.120 -0.383 0.000 0.272 123 V C -0.637 175.558 176.094 0.167 0.000 1.028 123 V CA -0.639 61.734 62.300 0.122 0.000 0.810 123 V CB -0.566 31.333 31.823 0.127 0.000 1.043 123 V HN 0.363 nan 8.190 nan 0.000 0.453 124 Y N 4.354 124.723 120.300 0.114 0.000 2.605 124 Y HA 0.917 5.242 4.550 -0.375 0.000 0.343 124 Y C -2.931 173.068 175.900 0.164 0.000 1.036 124 Y CA -3.687 54.474 58.100 0.102 0.000 1.065 124 Y CB 1.565 39.997 38.460 -0.047 0.000 1.288 124 Y HN 0.306 nan 8.280 nan 0.000 0.481 125 P HA 0.315 nan 4.420 nan 0.000 0.284 125 P C -1.032 176.572 177.300 0.507 0.000 1.253 125 P CA -0.337 62.926 63.100 0.272 0.000 0.800 125 P CB 1.862 33.682 31.700 0.201 0.000 0.961 126 S N 1.771 117.701 115.700 0.383 0.000 2.548 126 S HA 0.681 4.921 4.470 -0.383 0.000 0.286 126 S C -2.994 171.717 174.600 0.184 0.000 1.098 126 S CA -2.004 56.410 58.200 0.357 0.000 0.930 126 S CB 0.830 64.160 63.200 0.217 0.000 1.070 126 S HN 0.173 nan 8.310 nan 0.000 0.480 127 P HA 0.256 nan 4.420 nan 0.000 0.266 127 P C 0.978 178.230 177.300 -0.080 0.000 1.193 127 P CA 1.081 64.031 63.100 -0.250 0.000 0.770 127 P CB 0.003 31.416 31.700 -0.479 0.000 0.836 128 G N 1.555 110.326 108.800 -0.047 0.000 2.416 128 G HA2 -0.169 3.561 3.960 -0.383 0.000 0.301 128 G HA3 -0.169 3.561 3.960 -0.383 0.000 0.301 128 G C 0.549 175.450 174.900 0.001 0.000 0.985 128 G CA 0.144 45.229 45.100 -0.025 0.000 0.934 128 G HN 0.835 nan 8.290 nan 0.000 0.513 129 A N -0.109 122.725 122.820 0.024 0.000 2.466 129 A HA 0.459 4.550 4.320 -0.383 0.000 0.238 129 A C 0.854 178.471 177.584 0.055 0.000 1.074 129 A CA 0.057 52.117 52.037 0.039 0.000 0.774 129 A CB 0.213 19.238 19.000 0.042 0.000 1.015 129 A HN 0.783 nan 8.150 nan 0.000 0.498 130 H N 0.902 119.949 119.070 -0.038 0.000 2.707 130 H HA 0.051 4.374 4.556 -0.387 0.000 0.359 130 H C 1.471 176.765 175.328 -0.056 0.000 1.113 130 H CA 0.890 56.906 56.048 -0.054 0.000 1.422 130 H CB 0.588 30.278 29.762 -0.120 0.000 1.443 130 H HN 0.975 nan 8.280 nan 0.000 0.591 131 H N 2.906 121.823 119.070 -0.255 0.000 2.457 131 H HA -0.058 4.267 4.556 -0.386 0.000 0.297 131 H C 1.184 176.566 175.328 0.090 0.000 1.092 131 H CA 1.632 57.628 56.048 -0.085 0.000 1.309 131 H CB -0.081 29.572 29.762 -0.181 0.000 1.382 131 H HN 0.465 nan 8.280 nan 0.000 0.535 132 L N 0.501 121.667 121.223 -0.096 0.000 2.685 132 L HA 0.212 4.323 4.340 -0.383 0.000 0.233 132 L C 0.600 177.422 176.870 -0.081 0.000 1.173 132 L CA -0.336 54.441 54.840 -0.105 0.000 0.961 132 L CB 0.294 42.221 42.059 -0.221 0.000 1.217 132 L HN 0.237 nan 8.230 nan 0.000 0.478 133 S N -1.492 114.207 115.700 -0.002 0.000 2.617 133 S HA 0.224 4.464 4.470 -0.383 0.000 0.283 133 S C 1.247 175.848 174.600 0.002 0.000 1.189 133 S CA -0.515 57.666 58.200 -0.031 0.000 1.036 133 S CB 1.748 64.937 63.200 -0.019 0.000 1.014 133 S HN 0.147 nan 8.310 nan 0.000 0.522 134 S N 2.347 118.048 115.700 0.002 0.000 2.515 134 S HA 0.011 4.251 4.470 -0.383 0.000 0.231 134 S C 1.194 175.801 174.600 0.013 0.000 0.987 134 S CA 0.533 58.761 58.200 0.046 0.000 0.936 134 S CB -0.213 63.022 63.200 0.058 0.000 0.766 134 S HN 0.790 nan 8.310 nan 0.000 0.528 135 E N 1.484 121.659 120.200 -0.043 0.000 2.502 135 E HA -0.004 4.117 4.350 -0.383 0.000 0.194 135 E C 0.725 177.338 176.600 0.021 0.000 1.062 135 E CA 0.156 56.517 56.400 -0.064 0.000 0.867 135 E CB 0.117 29.752 29.700 -0.107 0.000 0.888 135 E HN 0.554 nan 8.360 nan 0.000 0.510 136 T N -1.829 112.744 114.554 0.033 0.000 2.813 136 T HA 0.209 4.329 4.350 -0.383 0.000 0.297 136 T C 1.044 175.710 174.700 -0.057 0.000 1.036 136 T CA -0.011 62.096 62.100 0.011 0.000 1.044 136 T CB 1.630 70.518 68.868 0.032 0.000 0.993 136 T HN 0.057 nan 8.240 nan 0.000 0.535 137 S N -0.403 115.155 115.700 -0.237 0.000 4.193 137 S HA 0.113 4.354 4.470 -0.383 0.000 0.211 137 S C 1.415 175.714 174.600 -0.502 0.000 1.162 137 S CA -0.472 57.261 58.200 -0.779 0.000 1.039 137 S CB -0.209 62.209 63.200 -1.304 0.000 1.371 137 S HN 0.580 nan 8.310 nan 0.000 0.550 138 E N 2.953 122.964 120.200 -0.315 0.000 2.204 138 E HA 0.001 4.122 4.350 -0.383 0.000 0.195 138 E C 0.649 177.203 176.600 -0.077 0.000 0.990 138 E CA 1.573 57.878 56.400 -0.158 0.000 0.821 138 E CB -0.452 29.195 29.700 -0.089 0.000 0.750 138 E HN 0.831 nan 8.360 nan 0.000 0.477 139 T N -0.227 114.292 114.554 -0.057 0.000 2.829 139 T HA 0.428 4.549 4.350 -0.383 0.000 0.282 139 T C 0.179 174.885 174.700 0.011 0.000 0.990 139 T CA -1.022 61.070 62.100 -0.015 0.000 1.028 139 T CB 1.771 70.639 68.868 -0.000 0.000 0.951 139 T HN -0.050 nan 8.240 nan 0.000 0.460 140 L N 3.274 124.507 121.223 0.016 0.000 2.540 140 L HA 0.286 4.397 4.340 -0.383 0.000 0.276 140 L C -0.138 176.762 176.870 0.049 0.000 1.212 140 L CA -0.387 54.468 54.840 0.026 0.000 0.893 140 L CB -0.100 41.958 42.059 -0.002 0.000 1.138 140 L HN 0.723 nan 8.230 nan 0.000 0.491 141 L N 5.848 127.115 121.223 0.073 0.000 2.356 141 L HA 0.310 4.420 4.340 -0.383 0.000 0.282 141 L C 0.135 177.077 176.870 0.120 0.000 1.132 141 L CA 0.132 55.037 54.840 0.108 0.000 0.923 141 L CB -0.445 41.707 42.059 0.155 0.000 1.278 141 L HN 0.633 nan 8.230 nan 0.000 0.436 142 E N 2.997 123.264 120.200 0.112 0.000 2.508 142 E HA -0.131 3.989 4.350 -0.383 0.000 0.266 142 E C -0.123 176.650 176.600 0.288 0.000 1.010 142 E CA 0.367 56.843 56.400 0.128 0.000 0.955 142 E CB 0.187 29.973 29.700 0.142 0.000 0.946 142 E HN 0.285 nan 8.360 nan 0.000 0.454 143 F N 3.031 123.097 119.950 0.193 0.000 2.623 143 F HA -0.112 4.150 4.527 -0.441 0.000 0.381 143 F C 1.186 177.108 175.800 0.204 0.000 1.081 143 F CA 0.915 59.019 58.000 0.173 0.000 1.293 143 F CB -0.081 39.068 39.000 0.248 0.000 1.006 143 F HN 0.335 nan 8.300 nan 0.000 0.578 144 H N -0.167 119.008 119.070 0.175 0.000 3.123 144 H HA 0.236 4.708 4.556 -0.139 0.000 0.346 144 H C -1.400 173.874 175.328 -0.089 0.000 1.138 144 H CA -0.938 55.116 56.048 0.010 0.000 1.273 144 H CB 0.452 30.195 29.762 -0.032 0.000 1.926 144 H HN 0.321 nan 8.280 nan 0.000 0.524 145 T N 3.038 117.625 114.554 0.054 0.000 2.739 145 T HA 0.052 4.172 4.350 -0.383 0.000 0.298 145 T C 0.404 175.163 174.700 0.099 0.000 0.929 145 T CA -0.307 61.837 62.100 0.075 0.000 1.014 145 T CB 0.400 69.347 68.868 0.131 0.000 0.914 145 T HN 0.528 nan 8.240 nan 0.000 0.509 146 E N 4.098 124.397 120.200 0.165 0.000 2.868 146 E HA -0.092 4.029 4.350 -0.383 0.000 0.246 146 E C 0.586 177.108 176.600 -0.130 0.000 0.962 146 E CA 0.555 57.049 56.400 0.156 0.000 0.955 146 E CB -0.165 29.673 29.700 0.229 0.000 0.903 146 E HN 0.592 nan 8.360 nan 0.000 0.524 147 M N 2.440 121.872 119.600 -0.281 0.000 2.253 147 M HA -0.360 3.891 4.480 -0.383 0.000 0.199 147 M C 0.962 176.816 176.300 -0.742 0.000 0.342 147 M CA 0.602 55.421 55.300 -0.801 0.000 0.417 147 M CB -1.577 30.592 32.600 -0.719 0.000 1.338 147 M HN 0.580 nan 8.290 nan 0.000 0.920 148 A N -0.180 122.365 122.820 -0.458 0.000 2.070 148 A HA -0.131 3.960 4.320 -0.383 0.000 0.220 148 A C 1.363 178.834 177.584 -0.188 0.000 1.159 148 A CA 1.882 53.807 52.037 -0.186 0.000 0.656 148 A CB -0.605 18.395 19.000 -0.000 0.000 0.800 148 A HN 0.877 nan 8.150 nan 0.000 0.453 149 Y N -2.809 117.506 120.300 0.025 0.000 2.490 149 Y HA 0.304 4.623 4.550 -0.385 0.000 0.281 149 Y C 0.953 176.849 175.900 -0.006 0.000 1.174 149 Y CA -0.560 57.547 58.100 0.012 0.000 1.295 149 Y CB -0.754 37.731 38.460 0.041 0.000 1.062 149 Y HN 0.357 nan 8.280 nan 0.000 0.522 150 H N 2.378 121.260 119.070 -0.312 0.000 2.502 150 H HA 0.324 4.647 4.556 -0.388 0.000 0.327 150 H C 0.986 176.185 175.328 -0.216 0.000 1.099 150 H CA -0.474 55.437 56.048 -0.229 0.000 1.323 150 H CB 1.294 30.853 29.762 -0.338 0.000 1.450 150 H HN 0.296 nan 8.280 nan 0.000 0.502 151 R N 3.652 124.202 120.500 0.083 0.000 2.092 151 R HA 0.010 4.121 4.340 -0.383 0.000 0.231 151 R C 0.723 177.063 176.300 0.066 0.000 1.119 151 R CA 0.918 57.021 56.100 0.006 0.000 0.970 151 R CB 0.147 30.398 30.300 -0.081 0.000 0.864 151 R HN 0.551 nan 8.270 nan 0.000 0.440 152 L N 1.986 123.336 121.223 0.211 0.000 2.928 152 L HA 0.200 4.311 4.340 -0.383 0.000 0.236 152 L C 0.280 177.107 176.870 -0.072 0.000 1.290 152 L CA -0.315 54.530 54.840 0.008 0.000 1.099 152 L CB 0.023 42.074 42.059 -0.014 0.000 1.437 152 L HN 0.256 nan 8.230 nan 0.000 0.493 153 Q N 3.360 123.119 119.800 -0.070 0.000 2.304 153 Q HA 0.059 4.170 4.340 -0.383 0.000 0.301 153 Q C -2.115 173.901 176.000 0.027 0.000 1.063 153 Q CA -1.143 54.599 55.803 -0.102 0.000 0.947 153 Q CB 0.867 29.610 28.738 0.007 0.000 1.201 153 Q HN 0.078 nan 8.270 nan 0.000 0.389 154 P HA 0.006 nan 4.420 nan 0.000 0.278 154 P C -0.577 176.412 177.300 -0.518 0.000 1.238 154 P CA -0.030 62.993 63.100 -0.128 0.000 0.794 154 P CB 0.699 32.387 31.700 -0.020 0.000 0.955 155 N N 1.260 119.463 118.700 -0.827 0.000 2.244 155 N HA -0.107 4.403 4.740 -0.383 0.000 0.183 155 N C -0.282 174.434 175.510 -1.325 0.000 1.016 155 N CA 0.631 52.619 53.050 -1.769 0.000 0.866 155 N CB -0.003 37.673 38.487 -1.352 0.000 0.980 155 N HN 0.442 nan 8.380 nan 0.000 0.430 156 Y N -0.482 119.632 120.300 -0.309 0.000 2.512 156 Y HA 0.511 4.830 4.550 -0.385 0.000 0.348 156 Y C -0.749 175.136 175.900 -0.025 0.000 0.990 156 Y CA -1.210 56.811 58.100 -0.132 0.000 1.033 156 Y CB 2.055 40.476 38.460 -0.066 0.000 1.259 156 Y HN -0.349 nan 8.280 nan 0.000 0.461 157 V N 4.361 124.380 119.914 0.174 0.000 2.444 157 V HA 0.440 4.330 4.120 -0.383 0.000 0.294 157 V C -0.419 175.691 176.094 0.026 0.000 1.022 157 V CA -0.757 61.625 62.300 0.137 0.000 0.850 157 V CB 1.388 33.282 31.823 0.118 0.000 0.992 157 V HN 0.740 nan 8.190 nan 0.000 0.426 158 M N 6.130 125.708 119.600 -0.037 0.000 2.294 158 M HA 0.624 4.875 4.480 -0.383 0.000 0.335 158 M C -1.240 175.024 176.300 -0.060 0.000 1.079 158 M CA -0.407 54.859 55.300 -0.057 0.000 0.982 158 M CB 2.030 34.588 32.600 -0.070 0.000 1.651 158 M HN 0.395 nan 8.290 nan 0.000 0.437 159 L N 2.746 123.946 121.223 -0.038 0.000 2.372 159 L HA 0.771 4.881 4.340 -0.383 0.000 0.274 159 L C -0.443 176.434 176.870 0.011 0.000 0.988 159 L CA -0.659 54.176 54.840 -0.008 0.000 0.833 159 L CB 1.826 43.874 42.059 -0.019 0.000 1.236 159 L HN 0.789 nan 8.230 nan 0.000 0.410 160 A N 2.241 125.094 122.820 0.055 0.000 2.318 160 A HA 0.571 4.662 4.320 -0.383 0.000 0.324 160 A C -0.732 176.887 177.584 0.058 0.000 1.170 160 A CA -0.459 51.615 52.037 0.062 0.000 0.810 160 A CB 1.478 20.536 19.000 0.096 0.000 1.198 160 A HN 0.792 nan 8.150 nan 0.000 0.484 161 C N 2.264 121.572 119.300 0.013 0.000 2.255 161 C HA 0.598 4.828 4.460 -0.383 0.000 0.326 161 C C 1.368 176.326 174.990 -0.053 0.000 1.258 161 C CA -0.052 58.948 59.018 -0.029 0.000 1.676 161 C CB -0.057 27.666 27.740 -0.028 0.000 2.314 161 C HN 0.874 nan 8.230 nan 0.000 0.509 162 S N 3.315 118.934 115.700 -0.135 0.000 2.475 162 S HA 0.231 4.472 4.470 -0.383 0.000 0.224 162 S C 0.562 175.107 174.600 -0.092 0.000 1.042 162 S CA 0.334 58.434 58.200 -0.167 0.000 0.935 162 S CB 0.054 63.005 63.200 -0.414 0.000 0.801 162 S HN 0.820 nan 8.310 nan 0.000 0.509 163 R N 0.522 120.996 120.500 -0.044 0.000 2.533 163 R HA 0.608 4.719 4.340 -0.383 0.000 0.288 163 R C -1.152 175.134 176.300 -0.024 0.000 1.039 163 R CA -0.279 55.825 56.100 0.006 0.000 0.909 163 R CB 1.413 31.784 30.300 0.119 0.000 1.195 163 R HN 0.248 nan 8.270 nan 0.000 0.438 164 A N 2.567 125.348 122.820 -0.065 0.000 2.246 164 A HA 0.299 4.390 4.320 -0.383 0.000 0.291 164 A C -0.496 176.997 177.584 -0.152 0.000 1.103 164 A CA -0.636 51.341 52.037 -0.099 0.000 0.844 164 A CB 0.314 19.275 19.000 -0.065 0.000 1.136 164 A HN 0.838 nan 8.150 nan 0.000 0.500 165 D N -0.875 119.402 120.400 -0.205 0.000 2.362 165 D HA 0.074 4.484 4.640 -0.383 0.000 0.242 165 D C 0.475 176.733 176.300 -0.069 0.000 1.132 165 D CA -0.023 53.879 54.000 -0.164 0.000 0.907 165 D CB 0.192 40.830 40.800 -0.271 0.000 1.195 165 D HN 0.589 nan 8.370 nan 0.000 0.429 166 H N 0.811 119.882 119.070 0.002 0.000 2.292 166 H HA -0.172 4.154 4.556 -0.383 0.000 0.292 166 H C 1.178 176.512 175.328 0.011 0.000 1.100 166 H CA 2.268 58.321 56.048 0.008 0.000 1.238 166 H CB -0.045 29.722 29.762 0.008 0.000 1.355 166 H HN 0.614 nan 8.280 nan 0.000 0.484 167 E N 0.377 120.673 120.200 0.160 0.000 2.489 167 E HA 0.084 4.204 4.350 -0.383 0.000 0.193 167 E C -0.159 176.481 176.600 0.066 0.000 1.057 167 E CA -0.159 56.298 56.400 0.095 0.000 0.866 167 E CB 0.360 30.116 29.700 0.093 0.000 0.916 167 E HN 0.303 nan 8.360 nan 0.000 0.500 168 R N 0.168 120.702 120.500 0.056 0.000 3.333 168 R HA -0.181 3.930 4.340 -0.383 0.000 0.256 168 R C 0.826 177.220 176.300 0.157 0.000 1.010 168 R CA 0.891 57.027 56.100 0.061 0.000 0.680 168 R CB -2.574 27.737 30.300 0.018 0.000 1.102 168 R HN 0.157 nan 8.270 nan 0.000 0.440 169 T N -1.626 113.032 114.554 0.173 0.000 3.022 169 T HA 0.322 4.442 4.350 -0.383 0.000 0.250 169 T C 0.717 175.560 174.700 0.239 0.000 1.060 169 T CA 0.584 62.845 62.100 0.267 0.000 1.013 169 T CB 0.234 69.220 68.868 0.197 0.000 0.982 169 T HN 0.490 nan 8.240 nan 0.000 0.508 170 A N 1.444 124.302 122.820 0.064 0.000 2.451 170 A HA 0.716 4.806 4.320 -0.383 0.000 0.266 170 A C 0.338 177.770 177.584 -0.254 0.000 1.119 170 A CA -0.180 51.801 52.037 -0.093 0.000 0.786 170 A CB -0.189 18.524 19.000 -0.478 0.000 1.061 170 A HN 0.620 nan 8.150 nan 0.000 0.503 171 A N 3.101 125.693 122.820 -0.379 0.000 2.318 171 A HA 0.669 4.760 4.320 -0.383 0.000 0.317 171 A C 0.186 177.574 177.584 -0.328 0.000 1.159 171 A CA -0.437 51.171 52.037 -0.716 0.000 0.799 171 A CB 0.662 19.062 19.000 -1.000 0.000 1.194 171 A HN 0.725 nan 8.150 nan 0.000 0.479 172 T N 3.967 118.366 114.554 -0.259 0.000 2.729 172 T HA 0.446 4.566 4.350 -0.383 0.000 0.296 172 T C 0.040 174.689 174.700 -0.085 0.000 0.928 172 T CA 0.185 62.222 62.100 -0.105 0.000 1.045 172 T CB -0.279 68.545 68.868 -0.073 0.000 0.902 172 T HN 0.436 nan 8.240 nan 0.000 0.500 173 L N 4.045 125.262 121.223 -0.009 0.000 2.325 173 L HA 0.794 4.905 4.340 -0.383 0.000 0.279 173 L C 0.078 177.093 176.870 0.242 0.000 1.054 173 L CA -1.133 53.747 54.840 0.068 0.000 0.804 173 L CB 1.223 43.276 42.059 -0.009 0.000 1.200 173 L HN 0.403 nan 8.230 nan 0.000 0.436 174 V N -0.325 119.701 119.914 0.186 0.000 2.808 174 V HA 0.928 4.819 4.120 -0.383 0.000 0.308 174 V C -0.605 175.529 176.094 0.066 0.000 1.099 174 V CA -0.634 61.734 62.300 0.113 0.000 0.920 174 V CB 1.629 33.369 31.823 -0.139 0.000 1.014 174 V HN 0.836 nan 8.190 nan 0.000 0.425 175 A N 2.881 125.633 122.820 -0.113 0.000 2.319 175 A HA 0.849 4.940 4.320 -0.383 0.000 0.310 175 A C -0.120 177.384 177.584 -0.133 0.000 1.152 175 A CA -0.246 51.679 52.037 -0.186 0.000 0.783 175 A CB 1.603 20.280 19.000 -0.539 0.000 1.184 175 A HN 1.521 nan 8.150 nan 0.000 0.474 176 S N 1.967 117.644 115.700 -0.038 0.000 2.480 176 S HA 0.291 4.531 4.470 -0.383 0.000 0.286 176 S C 1.133 175.711 174.600 -0.037 0.000 1.180 176 S CA -0.031 58.169 58.200 -0.000 0.000 1.075 176 S CB 1.299 64.539 63.200 0.068 0.000 0.996 176 S HN 1.485 nan 8.310 nan 0.000 0.487 177 V N 6.510 126.400 119.914 -0.040 0.000 2.469 177 V HA -0.109 3.782 4.120 -0.383 0.000 0.251 177 V C 2.257 178.315 176.094 -0.059 0.000 1.064 177 V CA 2.006 64.268 62.300 -0.063 0.000 1.066 177 V CB -0.545 31.239 31.823 -0.064 0.000 0.667 177 V HN 0.935 nan 8.190 nan 0.000 0.461 178 R N -0.658 119.817 120.500 -0.041 0.000 2.235 178 R HA -0.035 4.076 4.340 -0.383 0.000 0.213 178 R C 2.232 178.516 176.300 -0.026 0.000 1.059 178 R CA 1.209 57.285 56.100 -0.040 0.000 0.997 178 R CB -0.085 30.198 30.300 -0.029 0.000 0.884 178 R HN 0.499 nan 8.270 nan 0.000 0.462 179 K N -0.852 119.538 120.400 -0.017 0.000 2.313 179 K HA 0.174 4.265 4.320 -0.383 0.000 0.197 179 K C 1.807 178.394 176.600 -0.023 0.000 1.061 179 K CA 0.630 56.911 56.287 -0.009 0.000 0.980 179 K CB 0.442 32.948 32.500 0.011 0.000 0.888 179 K HN 0.037 nan 8.250 nan 0.000 0.502 180 A N 1.155 123.951 122.820 -0.041 0.000 1.970 180 A HA -0.056 4.035 4.320 -0.383 0.000 0.216 180 A C 1.991 179.544 177.584 -0.052 0.000 1.170 180 A CA 0.675 52.680 52.037 -0.054 0.000 0.645 180 A CB -0.317 18.629 19.000 -0.091 0.000 0.816 180 A HN 0.162 nan 8.150 nan 0.000 0.447 181 L N 0.567 121.757 121.223 -0.055 0.000 2.012 181 L HA -0.077 4.034 4.340 -0.383 0.000 0.210 181 L C -0.855 175.991 176.870 -0.040 0.000 1.073 181 L CA 2.352 57.160 54.840 -0.053 0.000 0.748 181 L CB -1.116 40.906 42.059 -0.062 0.000 0.891 181 L HN 0.166 nan 8.230 nan 0.000 0.431 182 P HA -0.175 nan 4.420 nan 0.000 0.220 182 P C 1.696 178.984 177.300 -0.020 0.000 1.144 182 P CA 1.378 64.463 63.100 -0.025 0.000 0.800 182 P CB -0.083 31.604 31.700 -0.021 0.000 0.772 183 L N -2.547 118.663 121.223 -0.022 0.000 2.492 183 L HA 0.020 4.131 4.340 -0.383 0.000 0.223 183 L C 0.814 177.674 176.870 -0.017 0.000 1.132 183 L CA 0.108 54.938 54.840 -0.017 0.000 0.850 183 L CB -0.442 41.607 42.059 -0.017 0.000 0.966 183 L HN -0.011 nan 8.230 nan 0.000 0.454 184 L N 0.513 121.723 121.223 -0.021 0.000 2.399 184 L HA 0.229 4.339 4.340 -0.383 0.000 0.266 184 L C -0.116 176.746 176.870 -0.014 0.000 1.114 184 L CA -0.317 54.513 54.840 -0.018 0.000 0.804 184 L CB 0.735 42.781 42.059 -0.022 0.000 1.146 184 L HN 0.070 nan 8.230 nan 0.000 0.451 185 D N -0.218 120.177 120.400 -0.009 0.000 2.388 185 D HA 0.128 4.538 4.640 -0.383 0.000 0.254 185 D C 0.715 177.010 176.300 -0.008 0.000 1.111 185 D CA -0.547 53.449 54.000 -0.007 0.000 0.993 185 D CB 0.915 41.713 40.800 -0.003 0.000 1.118 185 D HN 0.412 nan 8.370 nan 0.000 0.502 186 E N -0.214 119.982 120.200 -0.007 0.000 2.070 186 E HA -0.235 3.886 4.350 -0.383 0.000 0.197 186 E C 1.896 178.494 176.600 -0.004 0.000 1.004 186 E CA 1.666 58.062 56.400 -0.007 0.000 0.805 186 E CB -0.023 29.673 29.700 -0.006 0.000 0.744 186 E HN 0.438 nan 8.360 nan 0.000 0.451 187 R N -0.663 119.836 120.500 -0.001 0.000 2.097 187 R HA -0.105 4.005 4.340 -0.383 0.000 0.236 187 R C 2.564 178.866 176.300 0.004 0.000 1.135 187 R CA 2.089 58.191 56.100 0.002 0.000 0.934 187 R CB -1.274 29.029 30.300 0.004 0.000 0.846 187 R HN 0.151 nan 8.270 nan 0.000 0.431 188 T N 0.892 115.449 114.554 0.004 0.000 2.699 188 T HA -0.176 3.944 4.350 -0.383 0.000 0.268 188 T C 1.791 176.494 174.700 0.005 0.000 1.036 188 T CA 1.795 63.899 62.100 0.007 0.000 1.147 188 T CB -0.213 68.658 68.868 0.004 0.000 0.862 188 T HN 0.286 nan 8.240 nan 0.000 0.446 189 R N 1.109 121.607 120.500 -0.003 0.000 2.070 189 R HA 0.023 4.134 4.340 -0.383 0.000 0.233 189 R C 2.890 179.191 176.300 0.001 0.000 1.137 189 R CA 1.383 57.479 56.100 -0.007 0.000 0.945 189 R CB -0.618 29.672 30.300 -0.017 0.000 0.845 189 R HN 0.372 nan 8.270 nan 0.000 0.430 190 A N 1.311 124.131 122.820 0.001 0.000 1.940 190 A HA -0.209 3.881 4.320 -0.383 0.000 0.219 190 A C 2.169 179.760 177.584 0.012 0.000 1.176 190 A CA 1.615 53.655 52.037 0.005 0.000 0.631 190 A CB -0.379 18.623 19.000 0.003 0.000 0.814 190 A HN 0.129 nan 8.150 nan 0.000 0.446 191 R N -0.028 120.481 120.500 0.014 0.000 2.075 191 R HA 0.048 4.159 4.340 -0.383 0.000 0.232 191 R C 1.872 178.189 176.300 0.029 0.000 1.126 191 R CA 1.546 57.658 56.100 0.020 0.000 0.963 191 R CB -0.698 29.614 30.300 0.020 0.000 0.858 191 R HN 0.513 nan 8.270 nan 0.000 0.435 192 L N 0.015 121.256 121.223 0.031 0.000 2.023 192 L HA 0.001 4.112 4.340 -0.383 0.000 0.205 192 L C 0.700 177.602 176.870 0.053 0.000 1.073 192 L CA -0.018 54.849 54.840 0.045 0.000 0.745 192 L CB -0.616 41.467 42.059 0.040 0.000 0.900 192 L HN 0.150 nan 8.230 nan 0.000 0.435 193 L N 1.724 122.971 121.223 0.040 0.000 2.700 193 L HA -0.147 3.963 4.340 -0.383 0.000 0.276 193 L C 0.259 177.167 176.870 0.063 0.000 1.200 193 L CA 0.895 55.764 54.840 0.048 0.000 0.951 193 L CB -0.616 41.456 42.059 0.022 0.000 1.226 193 L HN 0.292 nan 8.230 nan 0.000 0.489 194 D N 1.513 121.974 120.400 0.102 0.000 2.946 194 D HA -0.263 4.147 4.640 -0.383 0.000 0.202 194 D C 0.540 176.871 176.300 0.052 0.000 1.068 194 D CA 1.301 55.352 54.000 0.084 0.000 1.011 194 D CB -0.593 40.242 40.800 0.059 0.000 1.105 194 D HN 0.708 nan 8.370 nan 0.000 0.425 195 R N 1.448 121.981 120.500 0.055 0.000 2.308 195 R HA 0.223 4.334 4.340 -0.383 0.000 0.325 195 R C 0.007 176.331 176.300 0.040 0.000 1.161 195 R CA -0.345 55.779 56.100 0.040 0.000 1.022 195 R CB 0.313 30.637 30.300 0.040 0.000 1.091 195 R HN 0.022 nan 8.270 nan 0.000 0.497 196 R N 4.590 125.103 120.500 0.022 0.000 2.522 196 R HA 0.073 4.183 4.340 -0.383 0.000 0.284 196 R C -0.185 176.129 176.300 0.022 0.000 1.032 196 R CA 0.684 56.792 56.100 0.014 0.000 1.049 196 R CB 0.612 30.909 30.300 -0.006 0.000 0.956 196 R HN 0.473 nan 8.270 nan 0.000 0.422 197 M N 3.606 123.225 119.600 0.030 0.000 2.518 197 M HA 0.369 4.620 4.480 -0.383 0.000 0.300 197 M C -2.389 173.928 176.300 0.029 0.000 1.175 197 M CA -2.642 52.678 55.300 0.032 0.000 0.890 197 M CB 2.439 35.065 32.600 0.045 0.000 1.710 197 M HN 0.194 nan 8.290 nan 0.000 0.453 198 P HA -0.012 nan 4.420 nan 0.000 0.264 198 P C -1.126 176.188 177.300 0.023 0.000 1.183 198 P CA -0.138 62.973 63.100 0.019 0.000 0.763 198 P CB 0.373 32.081 31.700 0.014 0.000 0.807 199 C N 5.015 124.330 119.300 0.024 0.000 2.752 199 C HA 0.413 4.643 4.460 -0.383 0.000 0.360 199 C C 0.255 175.238 174.990 -0.011 0.000 1.081 199 C CA -0.375 58.660 59.018 0.028 0.000 1.272 199 C CB -0.468 27.320 27.740 0.081 0.000 1.754 199 C HN 0.670 nan 8.230 nan 0.000 0.483 200 C N 3.373 122.646 119.300 -0.045 0.000 2.560 200 C HA 0.676 4.906 4.460 -0.383 0.000 0.334 200 C C 0.690 175.504 174.990 -0.293 0.000 1.404 200 C CA -0.182 58.767 59.018 -0.115 0.000 2.410 200 C CB 0.629 28.322 27.740 -0.078 0.000 2.268 200 C HN 0.910 nan 8.230 nan 0.000 0.673 201 V N -1.147 118.504 119.914 -0.438 0.000 3.046 201 V HA 0.590 4.481 4.120 -0.383 0.000 0.316 201 V C -0.738 175.080 176.094 -0.460 0.000 1.104 201 V CA -0.763 60.970 62.300 -0.945 0.000 1.006 201 V CB 1.380 32.629 31.823 -0.957 0.000 1.058 201 V HN 0.829 nan 8.190 nan 0.000 0.440 202 D N 0.741 120.972 120.400 -0.282 0.000 2.368 202 D HA 0.306 4.716 4.640 -0.383 0.000 0.240 202 D C 1.315 177.510 176.300 -0.174 0.000 1.169 202 D CA 0.241 54.200 54.000 -0.067 0.000 0.906 202 D CB 1.373 42.264 40.800 0.151 0.000 1.187 202 D HN 0.435 nan 8.370 nan 0.000 0.435 203 V N 1.905 121.657 119.914 -0.269 0.000 2.233 203 V HA -0.377 3.513 4.120 -0.383 0.000 0.252 203 V C 2.299 178.200 176.094 -0.321 0.000 1.063 203 V CA 2.509 64.625 62.300 -0.305 0.000 1.032 203 V CB -0.930 30.642 31.823 -0.419 0.000 0.645 203 V HN 0.793 nan 8.190 nan 0.000 0.446 204 A N -0.758 121.804 122.820 -0.429 0.000 1.986 204 A HA -0.193 3.898 4.320 -0.383 0.000 0.220 204 A C 1.814 178.987 177.584 -0.686 0.000 1.171 204 A CA 2.082 53.771 52.037 -0.580 0.000 0.640 204 A CB -0.747 17.798 19.000 -0.759 0.000 0.811 204 A HN 0.612 nan 8.150 nan 0.000 0.451 205 F N -0.305 119.457 119.950 -0.313 0.000 2.660 205 F HA 0.231 4.522 4.527 -0.393 0.000 0.302 205 F C 1.335 176.823 175.800 -0.520 0.000 1.103 205 F CA -0.351 57.300 58.000 -0.582 0.000 1.340 205 F CB 0.100 38.498 39.000 -1.003 0.000 1.048 205 F HN 0.028 nan 8.300 nan 0.000 0.551 216 A N 0.786 123.622 122.820 0.027 0.000 2.515 216 A HA 0.828 4.918 4.320 -0.383 0.000 0.298 216 A C -1.698 175.902 177.584 0.027 0.000 1.059 216 A CA -0.398 51.661 52.037 0.037 0.000 0.698 216 A CB 1.956 21.017 19.000 0.102 0.000 1.289 216 A HN 0.437 nan 8.150 nan 0.000 0.404 217 Q N 1.521 121.327 119.800 0.009 0.000 2.413 217 Q HA 0.426 4.536 4.340 -0.383 0.000 0.258 217 Q C -0.921 175.077 176.000 -0.002 0.000 1.037 217 Q CA -0.331 55.474 55.803 0.004 0.000 0.764 217 Q CB 1.638 30.369 28.738 -0.012 0.000 1.217 217 Q HN 0.471 nan 8.270 nan 0.000 0.490 218 V N 2.654 122.582 119.914 0.024 0.000 2.481 218 V HA 0.314 4.205 4.120 -0.383 0.000 0.286 218 V C 0.238 176.357 176.094 0.041 0.000 1.042 218 V CA -0.647 61.668 62.300 0.026 0.000 0.928 218 V CB 1.532 33.396 31.823 0.068 0.000 0.986 218 V HN 0.490 nan 8.190 nan 0.000 0.462 219 K N 6.729 127.155 120.400 0.043 0.000 2.268 219 K HA 0.295 4.386 4.320 -0.383 0.000 0.276 219 K C -1.615 175.117 176.600 0.219 0.000 1.080 219 K CA -1.597 54.757 56.287 0.113 0.000 0.910 219 K CB 1.553 34.116 32.500 0.105 0.000 1.163 219 K HN 0.413 nan 8.250 nan 0.000 0.465 220 P HA -0.218 nan 4.420 nan 0.000 0.217 220 P C 0.002 177.409 177.300 0.179 0.000 1.158 220 P CA 1.457 64.669 63.100 0.187 0.000 0.887 220 P CB 0.351 32.144 31.700 0.155 0.000 0.792 221 L N -1.890 119.426 121.223 0.156 0.000 2.333 221 L HA 0.578 4.689 4.340 -0.383 0.000 0.263 221 L C -0.560 176.419 176.870 0.182 0.000 1.014 221 L CA -1.338 53.541 54.840 0.064 0.000 0.820 221 L CB 2.038 44.097 42.059 0.001 0.000 1.352 221 L HN 0.058 nan 8.230 nan 0.000 0.421 222 Y N -0.767 119.562 120.300 0.048 0.000 2.687 222 Y HA 0.711 5.024 4.550 -0.395 0.000 0.338 222 Y C -0.224 175.722 175.900 0.076 0.000 1.189 222 Y CA -0.415 57.715 58.100 0.049 0.000 1.097 222 Y CB 0.647 39.132 38.460 0.042 0.000 1.342 222 Y HN 0.916 nan 8.280 nan 0.000 0.461 223 G N 0.793 109.727 108.800 0.224 0.000 2.548 223 G HA2 -0.097 3.634 3.960 -0.383 0.000 0.208 223 G HA3 -0.097 3.634 3.960 -0.383 0.000 0.208 223 G C -1.172 173.709 174.900 -0.031 0.000 1.308 223 G CA -0.320 44.853 45.100 0.122 0.000 0.924 223 G HN 1.145 nan 8.290 nan 0.000 0.540 224 D N 1.297 121.633 120.400 -0.107 0.000 2.531 224 D HA 0.338 4.749 4.640 -0.383 0.000 0.239 224 D C 1.647 177.870 176.300 -0.129 0.000 1.144 224 D CA 0.930 54.864 54.000 -0.110 0.000 0.869 224 D CB 1.049 41.764 40.800 -0.141 0.000 1.160 224 D HN 1.062 nan 8.370 nan 0.000 0.484 225 A N 4.308 127.080 122.820 -0.079 0.000 2.121 225 A HA -0.141 3.949 4.320 -0.383 0.000 0.218 225 A C 1.358 178.891 177.584 -0.085 0.000 1.154 225 A CA 0.887 52.880 52.037 -0.072 0.000 0.679 225 A CB 0.134 19.109 19.000 -0.042 0.000 0.795 225 A HN 0.586 nan 8.150 nan 0.000 0.458 226 D N -0.877 119.469 120.400 -0.091 0.000 2.339 226 D HA 0.097 4.508 4.640 -0.383 0.000 0.217 226 D C -0.310 175.920 176.300 -0.117 0.000 1.050 226 D CA 0.526 54.474 54.000 -0.087 0.000 0.856 226 D CB 0.469 41.228 40.800 -0.068 0.000 0.922 226 D HN 0.385 nan 8.370 nan 0.000 0.518 227 D N 0.200 120.497 120.400 -0.170 0.000 3.937 227 D HA 0.043 4.453 4.640 -0.383 0.000 0.250 227 D C -2.727 173.342 176.300 -0.386 0.000 1.434 227 D CA -0.847 53.013 54.000 -0.234 0.000 0.834 227 D CB 0.800 41.468 40.800 -0.220 0.000 1.395 227 D HN -0.087 nan 8.370 nan 0.000 0.778 228 P HA 0.231 nan 4.420 nan 0.000 0.272 228 P C -0.043 176.926 177.300 -0.552 0.000 1.230 228 P CA -0.267 62.573 63.100 -0.433 0.000 0.788 228 P CB 0.683 32.236 31.700 -0.244 0.000 0.949 229 F N 0.438 120.068 119.950 -0.534 0.000 2.368 229 F HA 0.412 4.705 4.527 -0.390 0.000 0.315 229 F C 0.843 176.302 175.800 -0.567 0.000 1.145 229 F CA -0.377 57.257 58.000 -0.609 0.000 1.095 229 F CB 0.228 38.617 39.000 -1.017 0.000 1.286 229 F HN 0.114 nan 8.300 nan 0.000 0.530 230 L N 0.550 121.739 121.223 -0.056 0.000 2.362 230 L HA 0.833 4.944 4.340 -0.383 0.000 0.271 230 L C -0.503 176.476 176.870 0.181 0.000 1.002 230 L CA -0.236 54.624 54.840 0.034 0.000 0.818 230 L CB 1.955 44.037 42.059 0.039 0.000 1.298 230 L HN 0.574 nan 8.230 nan 0.000 0.420 231 G N 3.261 112.201 108.800 0.234 0.000 3.003 231 G HA2 0.467 4.198 3.960 -0.383 0.000 0.293 231 G HA3 0.467 4.198 3.960 -0.383 0.000 0.293 231 G C -2.213 172.833 174.900 0.243 0.000 1.553 231 G CA -0.221 45.027 45.100 0.246 0.000 1.078 231 G HN 0.586 nan 8.290 nan 0.000 0.550 232 Y N 2.037 122.385 120.300 0.080 0.000 2.457 232 Y HA 0.652 4.938 4.550 -0.441 0.000 0.343 232 Y C -1.772 174.184 175.900 0.093 0.000 0.994 232 Y CA -1.126 57.015 58.100 0.069 0.000 1.031 232 Y CB 2.778 41.250 38.460 0.020 0.000 1.246 232 Y HN 0.380 nan 8.280 nan 0.000 0.449 233 D N 5.433 125.403 120.400 -0.716 0.000 2.479 233 D HA 0.150 4.560 4.640 -0.383 0.000 0.246 233 D C -0.948 174.988 176.300 -0.607 0.000 1.336 233 D CA -0.571 53.186 54.000 -0.404 0.000 0.967 233 D CB 1.180 41.942 40.800 -0.063 0.000 1.275 233 D HN 0.826 nan 8.370 nan 0.000 0.577 234 R N 3.003 123.260 120.500 -0.404 0.000 4.559 234 R HA 0.041 4.152 4.340 -0.383 0.000 0.177 234 R C 0.259 176.570 176.300 0.019 0.000 1.875 234 R CA 0.621 56.671 56.100 -0.084 0.000 1.509 234 R CB 0.073 30.576 30.300 0.339 0.000 1.395 234 R HN 0.417 nan 8.270 nan 0.000 0.830 235 E N -0.018 120.163 120.200 -0.032 0.000 1.790 235 E HA -0.010 4.111 4.350 -0.383 0.000 0.239 235 E C 0.361 176.973 176.600 0.019 0.000 1.072 235 E CA 0.146 56.567 56.400 0.036 0.000 1.530 235 E CB -0.398 29.354 29.700 0.086 0.000 4.031 235 E HN 0.362 nan 8.360 nan 0.000 0.911 236 L N 1.013 122.234 121.223 -0.003 0.000 2.556 236 L HA 0.387 4.497 4.340 -0.383 0.000 0.226 236 L C 0.418 177.281 176.870 -0.011 0.000 1.089 236 L CA -0.244 54.596 54.840 0.001 0.000 0.864 236 L CB 0.335 42.408 42.059 0.024 0.000 1.067 236 L HN 0.082 nan 8.230 nan 0.000 0.477 237 L N 1.825 123.016 121.223 -0.053 0.000 2.369 237 L HA 0.347 4.457 4.340 -0.383 0.000 0.279 237 L C 0.293 177.156 176.870 -0.012 0.000 1.108 237 L CA 0.005 54.820 54.840 -0.041 0.000 0.852 237 L CB 0.651 42.641 42.059 -0.114 0.000 1.169 237 L HN 0.006 nan 8.230 nan 0.000 0.452 238 A N 8.161 130.985 122.820 0.008 0.000 2.802 238 A HA 0.606 4.697 4.320 -0.383 0.000 0.344 238 A C -2.549 175.048 177.584 0.023 0.000 1.215 238 A CA -1.242 50.803 52.037 0.015 0.000 0.821 238 A CB -0.213 18.793 19.000 0.010 0.000 1.099 238 A HN 0.575 nan 8.150 nan 0.000 0.479 239 P HA 0.157 nan 4.420 nan 0.000 0.272 239 P C -0.133 177.184 177.300 0.028 0.000 1.223 239 P CA 0.196 63.317 63.100 0.035 0.000 0.784 239 P CB 1.526 33.254 31.700 0.047 0.000 0.923 240 E N 0.656 120.871 120.200 0.024 0.000 2.067 240 E HA 0.056 4.176 4.350 -0.383 0.000 0.194 240 E C 0.002 176.614 176.600 0.020 0.000 0.950 240 E CA 0.487 56.899 56.400 0.019 0.000 0.872 240 E CB -0.967 28.743 29.700 0.016 0.000 0.877 240 E HN 0.489 nan 8.360 nan 0.000 0.470 241 D N 2.224 122.635 120.400 0.019 0.000 2.571 241 D HA -0.042 4.369 4.640 -0.383 0.000 0.231 241 D C -1.621 174.692 176.300 0.021 0.000 1.133 241 D CA -0.797 53.214 54.000 0.019 0.000 0.862 241 D CB 0.611 41.422 40.800 0.018 0.000 1.179 241 D HN -0.108 nan 8.370 nan 0.000 0.474 242 P HA -0.165 nan 4.420 nan 0.000 0.216 242 P C 0.991 178.305 177.300 0.023 0.000 1.150 242 P CA 1.776 64.889 63.100 0.021 0.000 0.837 242 P CB 0.185 31.895 31.700 0.017 0.000 0.786 243 A N -0.170 122.662 122.820 0.021 0.000 1.908 243 A HA -0.259 3.831 4.320 -0.383 0.000 0.218 243 A C 1.999 179.599 177.584 0.027 0.000 1.181 243 A CA 2.286 54.336 52.037 0.022 0.000 0.627 243 A CB -1.506 17.505 19.000 0.019 0.000 0.818 243 A HN 0.102 nan 8.150 nan 0.000 0.445 244 D N -0.279 120.139 120.400 0.030 0.000 2.088 244 D HA -0.131 4.279 4.640 -0.383 0.000 0.191 244 D C 1.946 178.274 176.300 0.046 0.000 0.992 244 D CA 1.532 55.555 54.000 0.037 0.000 0.831 244 D CB -0.366 40.456 40.800 0.036 0.000 0.973 244 D HN 0.458 nan 8.370 nan 0.000 0.447 245 K N 0.400 120.826 120.400 0.043 0.000 2.127 245 K HA -0.223 3.867 4.320 -0.383 0.000 0.208 245 K C 2.092 178.723 176.600 0.052 0.000 1.047 245 K CA 1.257 57.574 56.287 0.050 0.000 0.927 245 K CB -0.115 32.409 32.500 0.040 0.000 0.716 245 K HN 0.240 nan 8.250 nan 0.000 0.450 246 E N 0.218 120.443 120.200 0.041 0.000 2.072 246 E HA -0.168 3.953 4.350 -0.383 0.000 0.191 246 E C 1.932 178.555 176.600 0.039 0.000 0.985 246 E CA 0.965 57.387 56.400 0.037 0.000 0.801 246 E CB 0.000 29.717 29.700 0.028 0.000 0.750 246 E HN 0.351 nan 8.360 nan 0.000 0.452 247 A N 0.264 123.108 122.820 0.040 0.000 1.930 247 A HA -0.108 3.983 4.320 -0.383 0.000 0.217 247 A C 2.347 179.962 177.584 0.052 0.000 1.175 247 A CA 1.161 53.221 52.037 0.039 0.000 0.627 247 A CB -0.459 18.564 19.000 0.038 0.000 0.815 247 A HN 0.207 nan 8.150 nan 0.000 0.443 248 V N -0.153 119.808 119.914 0.078 0.000 2.307 248 V HA -0.216 3.675 4.120 -0.383 0.000 0.245 248 V C 3.059 179.223 176.094 0.117 0.000 1.045 248 V CA 1.835 64.210 62.300 0.126 0.000 1.024 248 V CB -1.195 30.725 31.823 0.160 0.000 0.651 248 V HN 0.598 nan 8.190 nan 0.000 0.449 249 A N 0.121 122.997 122.820 0.094 0.000 1.908 249 A HA -0.152 3.938 4.320 -0.383 0.000 0.218 249 A C 2.411 180.021 177.584 0.043 0.000 1.181 249 A CA 2.122 54.207 52.037 0.080 0.000 0.627 249 A CB -0.787 18.252 19.000 0.064 0.000 0.818 249 A HN 0.584 nan 8.150 nan 0.000 0.445 250 A N -0.750 122.087 122.820 0.030 0.000 1.972 250 A HA -0.006 4.085 4.320 -0.383 0.000 0.219 250 A C 2.114 179.688 177.584 -0.017 0.000 1.169 250 A CA 1.710 53.753 52.037 0.009 0.000 0.635 250 A CB -0.467 18.539 19.000 0.010 0.000 0.810 250 A HN 0.749 nan 8.150 nan 0.000 0.446 251 L N -0.818 120.389 121.223 -0.028 0.000 2.162 251 L HA 0.040 4.150 4.340 -0.383 0.000 0.205 251 L C 2.491 179.239 176.870 -0.202 0.000 1.086 251 L CA 2.269 57.050 54.840 -0.099 0.000 0.778 251 L CB -0.561 41.450 42.059 -0.080 0.000 0.928 251 L HN 0.293 nan 8.230 nan 0.000 0.446 252 S N -0.661 114.949 115.700 -0.150 0.000 2.382 252 S HA -0.255 3.986 4.470 -0.383 0.000 0.228 252 S C 2.193 176.758 174.600 -0.059 0.000 1.027 252 S CA 1.760 59.862 58.200 -0.164 0.000 0.991 252 S CB -0.275 62.980 63.200 0.092 0.000 0.823 252 S HN 0.548 nan 8.310 nan 0.000 0.469 253 K N 0.345 120.733 120.400 -0.019 0.000 2.062 253 K HA 0.114 4.204 4.320 -0.383 0.000 0.205 253 K C 2.249 178.843 176.600 -0.010 0.000 1.051 253 K CA 0.982 57.274 56.287 0.007 0.000 0.941 253 K CB -0.501 32.008 32.500 0.015 0.000 0.719 253 K HN 0.373 nan 8.250 nan 0.000 0.440 254 A N 1.268 124.063 122.820 -0.040 0.000 1.940 254 A HA -0.134 3.956 4.320 -0.383 0.000 0.219 254 A C 2.071 179.619 177.584 -0.061 0.000 1.176 254 A CA 1.274 53.284 52.037 -0.045 0.000 0.631 254 A CB -0.581 18.384 19.000 -0.059 0.000 0.814 254 A HN 0.306 nan 8.150 nan 0.000 0.446 255 L N -0.787 120.364 121.223 -0.119 0.000 2.027 255 L HA -0.162 3.948 4.340 -0.383 0.000 0.206 255 L C 2.182 179.055 176.870 0.005 0.000 1.074 255 L CA 1.363 56.105 54.840 -0.163 0.000 0.745 255 L CB -0.671 41.152 42.059 -0.394 0.000 0.898 255 L HN 0.276 nan 8.230 nan 0.000 0.433 256 D N 0.298 120.757 120.400 0.098 0.000 2.133 256 D HA -0.216 4.195 4.640 -0.383 0.000 0.195 256 D C 2.061 178.432 176.300 0.118 0.000 0.997 256 D CA 1.277 55.395 54.000 0.195 0.000 0.840 256 D CB -0.075 40.806 40.800 0.135 0.000 0.947 256 D HN 0.363 nan 8.370 nan 0.000 0.452 257 E N -0.233 120.003 120.200 0.061 0.000 2.265 257 E HA -0.108 4.012 4.350 -0.383 0.000 0.196 257 E C 1.744 178.370 176.600 0.043 0.000 0.996 257 E CA 0.670 57.096 56.400 0.043 0.000 0.832 257 E CB 0.276 29.990 29.700 0.022 0.000 0.756 257 E HN 0.274 nan 8.360 nan 0.000 0.491 258 V N -2.475 117.463 119.914 0.041 0.000 3.427 258 V HA 0.164 4.054 4.120 -0.383 0.000 0.305 258 V C 0.557 176.693 176.094 0.070 0.000 1.412 258 V CA -0.467 61.856 62.300 0.040 0.000 1.086 258 V CB 0.252 32.080 31.823 0.009 0.000 0.964 258 V HN -0.135 nan 8.190 nan 0.000 0.439 259 T N 2.591 117.217 114.554 0.120 0.000 2.905 259 T HA 0.133 4.253 4.350 -0.383 0.000 0.299 259 T C -0.081 174.694 174.700 0.125 0.000 1.024 259 T CA 1.064 63.279 62.100 0.191 0.000 1.151 259 T CB 0.463 69.480 68.868 0.249 0.000 0.987 259 T HN 0.765 nan 8.240 nan 0.000 0.535 260 E N 0.750 121.017 120.200 0.111 0.000 2.212 260 E HA 0.608 4.729 4.350 -0.383 0.000 0.268 260 E C -1.049 175.570 176.600 0.031 0.000 0.902 260 E CA -0.834 55.609 56.400 0.071 0.000 0.779 260 E CB 1.322 31.065 29.700 0.073 0.000 1.172 260 E HN 0.697 nan 8.360 nan 0.000 0.409 261 A N 2.988 125.828 122.820 0.033 0.000 2.318 261 A HA 0.593 4.683 4.320 -0.383 0.000 0.317 261 A C -1.191 176.394 177.584 0.002 0.000 1.159 261 A CA -0.583 51.445 52.037 -0.016 0.000 0.799 261 A CB 1.195 20.196 19.000 0.003 0.000 1.194 261 A HN 0.367 nan 8.150 nan 0.000 0.479 262 V N 2.955 122.821 119.914 -0.081 0.000 2.487 262 V HA 0.302 4.193 4.120 -0.383 0.000 0.298 262 V C -1.360 174.681 176.094 -0.089 0.000 1.028 262 V CA -0.351 61.940 62.300 -0.016 0.000 0.860 262 V CB 1.221 33.025 31.823 -0.032 0.000 0.991 262 V HN 0.782 nan 8.190 nan 0.000 0.427 263 Y N 4.992 125.288 120.300 -0.008 0.000 2.434 263 Y HA 0.488 4.815 4.550 -0.372 0.000 0.341 263 Y C 0.351 176.233 175.900 -0.029 0.000 0.965 263 Y CA -0.463 57.624 58.100 -0.022 0.000 1.205 263 Y CB 1.064 39.512 38.460 -0.019 0.000 1.121 263 Y HN 0.460 nan 8.280 nan 0.000 0.507 264 L N 5.325 126.576 121.223 0.047 0.000 2.410 264 L HA 0.222 4.332 4.340 -0.383 0.000 0.273 264 L C 0.098 176.979 176.870 0.018 0.000 1.152 264 L CA 0.077 54.928 54.840 0.019 0.000 0.855 264 L CB 0.407 42.454 42.059 -0.021 0.000 1.129 264 L HN 0.626 nan 8.230 nan 0.000 0.463 265 E N 3.559 123.766 120.200 0.012 0.000 2.336 265 E HA 0.544 4.665 4.350 -0.383 0.000 0.267 265 E C -2.754 173.837 176.600 -0.015 0.000 0.906 265 E CA -2.752 53.647 56.400 -0.003 0.000 0.781 265 E CB 1.280 30.982 29.700 0.002 0.000 1.261 265 E HN 0.207 nan 8.360 nan 0.000 0.436 266 P HA -0.060 nan 4.420 nan 0.000 0.263 266 P C 0.646 177.932 177.300 -0.023 0.000 1.168 266 P CA 2.066 65.148 63.100 -0.030 0.000 0.759 266 P CB 0.276 31.957 31.700 -0.031 0.000 0.782 267 G N 1.451 110.237 108.800 -0.024 0.000 2.176 267 G HA2 -0.190 3.541 3.960 -0.383 0.000 0.253 267 G HA3 -0.190 3.541 3.960 -0.383 0.000 0.253 267 G C -0.153 174.740 174.900 -0.011 0.000 0.979 267 G CA -0.259 44.831 45.100 -0.018 0.000 0.641 267 G HN 0.515 nan 8.290 nan 0.000 0.530 268 D N 0.033 120.427 120.400 -0.010 0.000 2.210 268 D HA 0.610 5.020 4.640 -0.383 0.000 0.249 268 D C 0.083 176.379 176.300 -0.007 0.000 1.078 268 D CA -0.052 53.944 54.000 -0.007 0.000 0.875 268 D CB 1.683 42.482 40.800 -0.002 0.000 1.175 268 D HN 0.289 nan 8.370 nan 0.000 0.440 269 L N 3.505 124.720 121.223 -0.015 0.000 2.406 269 L HA 0.355 4.466 4.340 -0.383 0.000 0.270 269 L C -1.616 175.229 176.870 -0.042 0.000 0.982 269 L CA -0.938 53.890 54.840 -0.020 0.000 0.843 269 L CB 1.193 43.240 42.059 -0.020 0.000 1.225 269 L HN 0.175 nan 8.230 nan 0.000 0.412 270 L N 6.357 127.557 121.223 -0.038 0.000 2.264 270 L HA 0.534 4.644 4.340 -0.383 0.000 0.289 270 L C -0.713 176.118 176.870 -0.065 0.000 1.044 270 L CA 0.143 54.956 54.840 -0.044 0.000 0.807 270 L CB 1.186 43.229 42.059 -0.027 0.000 1.192 270 L HN 0.471 nan 8.230 nan 0.000 0.425 271 I N 6.329 126.834 120.570 -0.108 0.000 2.306 271 I HA 0.265 4.205 4.170 -0.383 0.000 0.288 271 I C -0.598 175.537 176.117 0.031 0.000 1.036 271 I CA -0.688 60.550 61.300 -0.104 0.000 1.221 271 I CB 1.355 39.188 38.000 -0.278 0.000 1.385 271 I HN 0.258 nan 8.210 nan 0.000 0.472 272 V N 5.360 125.335 119.914 0.102 0.000 2.385 272 V HA 0.080 3.970 4.120 -0.383 0.000 0.269 272 V C 0.297 176.588 176.094 0.327 0.000 1.043 272 V CA -0.459 61.940 62.300 0.166 0.000 0.906 272 V CB 1.414 33.211 31.823 -0.044 0.000 0.995 272 V HN 0.618 nan 8.190 nan 0.000 0.467 273 D N 4.383 125.044 120.400 0.435 0.000 2.367 273 D HA -0.020 4.391 4.640 -0.383 0.000 0.255 273 D C 1.033 177.402 176.300 0.114 0.000 1.300 273 D CA 0.165 54.372 54.000 0.346 0.000 0.959 273 D CB 0.228 41.199 40.800 0.285 0.000 1.064 273 D HN 0.514 nan 8.370 nan 0.000 0.509 274 N N 2.711 121.371 118.700 -0.067 0.000 2.609 274 N HA -0.093 4.418 4.740 -0.383 0.000 0.190 274 N C 0.342 175.908 175.510 0.093 0.000 1.157 274 N CA 0.524 53.545 53.050 -0.048 0.000 0.918 274 N CB -0.034 38.368 38.487 -0.142 0.000 0.978 274 N HN 0.308 nan 8.380 nan 0.000 0.448 275 F N -0.751 119.183 119.950 -0.027 0.000 2.704 275 F HA 0.365 4.651 4.527 -0.402 0.000 0.304 275 F C 1.059 176.942 175.800 0.139 0.000 1.094 275 F CA 0.007 58.004 58.000 -0.006 0.000 1.275 275 F CB 0.385 39.259 39.000 -0.209 0.000 1.073 275 F HN 0.006 nan 8.300 nan 0.000 0.586 276 R N -1.183 119.484 120.500 0.278 0.000 2.549 276 R HA 0.294 4.405 4.340 -0.383 0.000 0.399 276 R C -0.273 176.091 176.300 0.107 0.000 0.964 276 R CA 0.205 56.410 56.100 0.175 0.000 1.173 276 R CB 0.969 31.356 30.300 0.146 0.000 1.535 276 R HN -0.044 nan 8.270 nan 0.000 0.551 277 T N -0.839 113.786 114.554 0.119 0.000 2.841 277 T HA 0.349 4.469 4.350 -0.383 0.000 0.296 277 T C -0.954 173.781 174.700 0.058 0.000 1.166 277 T CA -0.498 61.645 62.100 0.072 0.000 1.007 277 T CB 2.725 71.666 68.868 0.122 0.000 1.253 277 T HN -0.158 nan 8.240 nan 0.000 0.511 278 T N 1.805 116.330 114.554 -0.048 0.000 2.916 278 T HA 0.591 4.712 4.350 -0.383 0.000 0.298 278 T C -1.509 173.153 174.700 -0.065 0.000 1.031 278 T CA -0.741 61.301 62.100 -0.096 0.000 0.993 278 T CB 0.627 69.363 68.868 -0.220 0.000 1.045 278 T HN 0.787 nan 8.240 nan 0.000 0.454 279 H N 1.293 120.346 119.070 -0.028 0.000 2.907 279 H HA 0.934 5.456 4.556 -0.056 0.000 0.361 279 H C -0.948 174.524 175.328 0.240 0.000 1.194 279 H CA -1.081 55.055 56.048 0.147 0.000 1.152 279 H CB 1.539 31.291 29.762 -0.015 0.000 1.867 279 H HN 0.836 nan 8.280 nan 0.000 0.561 280 A N 0.697 123.702 122.820 0.307 0.000 2.557 280 A HA 0.623 4.713 4.320 -0.383 0.000 0.292 280 A C -1.313 176.343 177.584 0.119 0.000 1.139 280 A CA -0.941 51.188 52.037 0.153 0.000 0.665 280 A CB 2.078 21.001 19.000 -0.129 0.000 1.285 280 A HN 0.717 nan 8.150 nan 0.000 0.433 281 R N 0.570 121.126 120.500 0.093 0.000 2.538 281 R HA 0.550 4.660 4.340 -0.383 0.000 0.292 281 R C -0.414 175.918 176.300 0.053 0.000 1.008 281 R CA 0.301 56.446 56.100 0.075 0.000 0.896 281 R CB 1.774 32.164 30.300 0.150 0.000 1.187 281 R HN 1.112 nan 8.270 nan 0.000 0.440 282 T N 1.465 116.027 114.554 0.013 0.000 2.828 282 T HA 0.399 4.519 4.350 -0.383 0.000 0.290 282 T C -2.360 172.426 174.700 0.143 0.000 1.019 282 T CA -1.481 60.638 62.100 0.032 0.000 1.031 282 T CB 1.093 69.953 68.868 -0.013 0.000 1.001 282 T HN 0.290 nan 8.240 nan 0.000 0.531 283 P HA 0.397 nan 4.420 nan 0.000 0.269 283 P C -0.818 176.637 177.300 0.258 0.000 1.215 283 P CA -0.254 62.921 63.100 0.125 0.000 0.780 283 P CB 0.071 31.797 31.700 0.043 0.000 0.898 284 F N -2.340 117.620 119.950 0.016 0.000 2.703 284 F HA 0.571 4.864 4.527 -0.390 0.000 0.308 284 F C -1.346 174.450 175.800 -0.006 0.000 1.126 284 F CA -0.921 57.088 58.000 0.016 0.000 0.959 284 F CB 0.722 39.737 39.000 0.024 0.000 1.297 284 F HN -0.014 nan 8.300 nan 0.000 0.441 285 S N 3.858 119.577 115.700 0.032 0.000 2.438 285 S HA 0.536 4.776 4.470 -0.383 0.000 0.316 285 S C -2.554 171.973 174.600 -0.123 0.000 1.084 285 S CA -1.112 57.018 58.200 -0.117 0.000 1.107 285 S CB 0.949 64.117 63.200 -0.053 0.000 0.981 285 S HN 0.519 nan 8.310 nan 0.000 0.466 286 P HA 0.344 nan 4.420 nan 0.000 0.276 286 P C -0.189 176.629 177.300 -0.804 0.000 1.244 286 P CA -0.559 62.197 63.100 -0.573 0.000 0.801 286 P CB 1.068 32.105 31.700 -1.105 0.000 1.006 287 R N -0.053 120.030 120.500 -0.694 0.000 2.365 287 R HA 0.122 4.233 4.340 -0.383 0.000 0.223 287 R C -0.022 176.102 176.300 -0.294 0.000 0.899 287 R CA -0.027 55.757 56.100 -0.526 0.000 1.059 287 R CB -0.133 29.819 30.300 -0.580 0.000 1.086 287 R HN 0.559 nan 8.270 nan 0.000 0.522 288 W N 2.293 123.625 121.300 0.052 0.000 5.770 288 W HA -0.198 4.231 4.660 -0.385 0.000 0.389 288 W C -0.041 176.497 176.519 0.032 0.000 1.469 288 W CA 0.455 57.824 57.345 0.041 0.000 0.975 288 W CB -1.708 27.761 29.460 0.015 0.000 2.622 288 W HN 0.320 nan 8.180 nan 0.000 1.500 289 D N -0.845 119.654 120.400 0.164 0.000 2.431 289 D HA 0.306 4.716 4.640 -0.383 0.000 0.213 289 D C 1.711 178.085 176.300 0.124 0.000 1.130 289 D CA 0.386 54.464 54.000 0.130 0.000 0.834 289 D CB 0.081 40.941 40.800 0.101 0.000 0.985 289 D HN 0.448 nan 8.370 nan 0.000 0.504 290 G N 1.125 109.998 108.800 0.122 0.000 2.176 290 G HA2 -0.306 3.424 3.960 -0.383 0.000 0.253 290 G HA3 -0.306 3.424 3.960 -0.383 0.000 0.253 290 G C 0.677 175.617 174.900 0.067 0.000 0.979 290 G CA 0.275 45.416 45.100 0.067 0.000 0.641 290 G HN 0.433 nan 8.290 nan 0.000 0.530 291 K N 0.402 120.868 120.400 0.110 0.000 2.619 291 K HA 0.190 4.280 4.320 -0.383 0.000 0.201 291 K C -0.191 176.387 176.600 -0.038 0.000 1.090 291 K CA -0.577 55.744 56.287 0.057 0.000 1.063 291 K CB 0.713 33.242 32.500 0.049 0.000 0.810 291 K HN 0.258 nan 8.250 nan 0.000 0.506 292 D N 1.748 122.195 120.400 0.079 0.000 2.352 292 D HA -0.015 4.396 4.640 -0.383 0.000 0.238 292 D C 0.370 176.701 176.300 0.052 0.000 1.286 292 D CA 0.157 54.210 54.000 0.088 0.000 0.923 292 D CB 0.577 41.438 40.800 0.102 0.000 1.146 292 D HN 0.014 nan 8.370 nan 0.000 0.471 293 R N 0.013 120.547 120.500 0.058 0.000 2.583 293 R HA -0.036 4.074 4.340 -0.383 0.000 0.274 293 R C -0.905 175.514 176.300 0.199 0.000 0.998 293 R CA 0.243 56.354 56.100 0.018 0.000 1.081 293 R CB 0.312 30.495 30.300 -0.195 0.000 0.940 293 R HN 0.380 nan 8.270 nan 0.000 0.413 294 W N 7.643 128.909 121.300 -0.058 0.000 2.728 294 W HA 0.328 4.755 4.660 -0.387 0.000 0.324 294 W C -2.036 174.380 176.519 -0.171 0.000 1.012 294 W CA -0.964 56.343 57.345 -0.064 0.000 1.279 294 W CB 0.407 29.824 29.460 -0.072 0.000 1.289 294 W HN 0.440 nan 8.180 nan 0.000 0.418 295 L N 4.757 126.085 121.223 0.174 0.000 2.322 295 L HA 0.518 4.628 4.340 -0.383 0.000 0.269 295 L C -0.453 176.341 176.870 -0.126 0.000 1.012 295 L CA -1.301 53.508 54.840 -0.051 0.000 0.815 295 L CB 1.978 44.058 42.059 0.035 0.000 1.295 295 L HN 0.244 nan 8.230 nan 0.000 0.438 296 H N 0.712 119.838 119.070 0.094 0.000 2.539 296 H HA 0.514 4.840 4.556 -0.383 0.000 0.332 296 H C -0.856 174.521 175.328 0.082 0.000 1.031 296 H CA -0.602 55.531 56.048 0.141 0.000 1.206 296 H CB 1.816 31.634 29.762 0.094 0.000 1.446 296 H HN 0.348 nan 8.280 nan 0.000 0.496 297 R N 2.838 123.435 120.500 0.162 0.000 2.711 297 R HA 0.692 4.803 4.340 -0.383 0.000 0.284 297 R C -1.412 174.707 176.300 -0.302 0.000 0.968 297 R CA -0.976 55.088 56.100 -0.060 0.000 0.924 297 R CB 1.393 31.653 30.300 -0.066 0.000 1.162 297 R HN 0.499 nan 8.270 nan 0.000 0.465 298 V N 0.107 119.757 119.914 -0.440 0.000 3.087 298 V HA 0.576 4.466 4.120 -0.383 0.000 0.306 298 V C -1.827 173.965 176.094 -0.502 0.000 1.187 298 V CA -1.072 60.897 62.300 -0.552 0.000 0.999 298 V CB 1.763 33.349 31.823 -0.394 0.000 1.049 298 V HN 0.682 nan 8.190 nan 0.000 0.431 299 Y N 2.769 123.012 120.300 -0.095 0.000 2.377 299 Y HA 0.808 5.121 4.550 -0.394 0.000 0.339 299 Y C -0.006 175.862 175.900 -0.054 0.000 1.011 299 Y CA -1.547 56.539 58.100 -0.023 0.000 1.093 299 Y CB 1.868 40.393 38.460 0.108 0.000 1.201 299 Y HN 0.496 nan 8.280 nan 0.000 0.455 300 I N 3.851 124.484 120.570 0.105 0.000 2.406 300 I HA 0.424 4.364 4.170 -0.383 0.000 0.290 300 I C -0.052 176.082 176.117 0.028 0.000 0.999 300 I CA -1.070 60.242 61.300 0.019 0.000 1.124 300 I CB 1.601 39.613 38.000 0.020 0.000 1.289 300 I HN 0.588 nan 8.210 nan 0.000 0.441 301 R N 3.189 123.699 120.500 0.018 0.000 2.536 301 R HA 0.728 4.839 4.340 -0.383 0.000 0.279 301 R C 0.084 176.390 176.300 0.009 0.000 1.001 301 R CA -0.396 55.701 56.100 -0.006 0.000 1.027 301 R CB 2.208 32.514 30.300 0.010 0.000 1.096 301 R HN 0.816 nan 8.270 nan 0.000 0.502 302 T N -3.096 111.455 114.554 -0.005 0.000 2.804 302 T HA 0.200 4.321 4.350 -0.383 0.000 0.290 302 T C 0.231 174.948 174.700 0.029 0.000 1.099 302 T CA -0.872 61.244 62.100 0.027 0.000 1.011 302 T CB 1.380 70.272 68.868 0.039 0.000 1.291 302 T HN 0.306 nan 8.240 nan 0.000 0.523 303 D N -0.177 120.245 120.400 0.038 0.000 2.348 303 D HA 0.039 4.449 4.640 -0.383 0.000 0.216 303 D C 0.996 177.317 176.300 0.034 0.000 0.970 303 D CA 0.404 54.423 54.000 0.032 0.000 0.889 303 D CB -0.058 40.762 40.800 0.033 0.000 0.912 303 D HN 0.428 nan 8.370 nan 0.000 0.524 304 R N 1.434 121.963 120.500 0.049 0.000 2.623 304 R HA -0.054 4.057 4.340 -0.383 0.000 0.271 304 R C 0.266 176.573 176.300 0.013 0.000 1.043 304 R CA -0.131 56.001 56.100 0.054 0.000 1.083 304 R CB 0.176 30.530 30.300 0.090 0.000 0.974 304 R HN -0.038 nan 8.270 nan 0.000 0.436 305 N N 2.542 121.209 118.700 -0.055 0.000 2.702 305 N HA -0.216 4.295 4.740 -0.383 0.000 0.261 305 N C 0.107 175.544 175.510 -0.122 0.000 0.965 305 N CA 1.539 54.505 53.050 -0.140 0.000 0.795 305 N CB -1.196 37.062 38.487 -0.383 0.000 0.909 305 N HN 0.979 nan 8.380 nan 0.000 0.546 306 G N 0.086 108.851 108.800 -0.058 0.000 2.371 306 G HA2 -0.334 3.397 3.960 -0.383 0.000 0.299 306 G HA3 -0.334 3.397 3.960 -0.383 0.000 0.299 306 G C 0.769 175.644 174.900 -0.042 0.000 1.014 306 G CA 0.726 45.796 45.100 -0.050 0.000 1.097 306 G HN 0.715 nan 8.290 nan 0.000 0.512 307 Q N -1.317 118.478 119.800 -0.009 0.000 2.396 307 Q HA 0.393 4.503 4.340 -0.383 0.000 0.209 307 Q C 1.045 177.045 176.000 0.000 0.000 0.906 307 Q CA 0.437 56.247 55.803 0.011 0.000 0.927 307 Q CB 0.840 29.611 28.738 0.055 0.000 1.069 307 Q HN 0.619 nan 8.270 nan 0.000 0.523 308 L N 0.566 121.788 121.223 -0.002 0.000 2.381 308 L HA 0.358 4.469 4.340 -0.383 0.000 0.268 308 L C 0.262 177.128 176.870 -0.007 0.000 0.997 308 L CA -0.528 54.310 54.840 -0.003 0.000 0.818 308 L CB 2.105 44.166 42.059 0.003 0.000 1.310 308 L HN -0.015 nan 8.230 nan 0.000 0.416 309 S N -0.462 115.233 115.700 -0.007 0.000 2.629 309 S HA 0.562 4.802 4.470 -0.383 0.000 0.236 309 S C 0.430 175.027 174.600 -0.006 0.000 1.010 309 S CA -0.036 58.159 58.200 -0.009 0.000 0.981 309 S CB 0.763 63.956 63.200 -0.011 0.000 0.919 309 S HN 1.163 nan 8.310 nan 0.000 0.514 310 G N -0.324 108.473 108.800 -0.004 0.000 2.784 310 G HA2 0.445 4.176 3.960 -0.383 0.000 0.686 310 G HA3 0.445 4.176 3.960 -0.383 0.000 0.686 310 G C 0.592 175.489 174.900 -0.006 0.000 1.156 310 G CA -0.205 44.892 45.100 -0.005 0.000 0.757 310 G HN 1.613 nan 8.290 nan 0.000 0.642 311 G N 0.012 108.807 108.800 -0.008 0.000 2.179 311 G HA2 -0.123 3.607 3.960 -0.383 0.000 0.260 311 G HA3 -0.123 3.607 3.960 -0.383 0.000 0.260 311 G C 0.379 175.274 174.900 -0.009 0.000 0.977 311 G CA 1.405 46.497 45.100 -0.012 0.000 0.641 311 G HN 1.426 nan 8.290 nan 0.000 0.533 312 E N 0.392 120.592 120.200 0.001 0.000 2.404 312 E HA 0.618 4.739 4.350 -0.383 0.000 0.261 312 E C 0.917 177.534 176.600 0.027 0.000 1.074 312 E CA 0.381 56.791 56.400 0.017 0.000 0.917 312 E CB 0.396 30.105 29.700 0.015 0.000 0.965 312 E HN 0.582 nan 8.360 nan 0.000 0.433 313 R N 0.687 121.233 120.500 0.077 0.000 2.771 313 R HA 0.637 4.747 4.340 -0.383 0.000 0.274 313 R C -1.131 175.289 176.300 0.200 0.000 0.987 313 R CA -1.232 54.941 56.100 0.121 0.000 0.908 313 R CB 1.788 32.159 30.300 0.118 0.000 1.213 313 R HN 0.535 nan 8.270 nan 0.000 0.468 314 A N 0.936 123.864 122.820 0.181 0.000 2.484 314 A HA 0.452 4.543 4.320 -0.383 0.000 0.268 314 A C 1.131 178.807 177.584 0.154 0.000 1.114 314 A CA 1.097 53.245 52.037 0.185 0.000 0.780 314 A CB -0.561 18.561 19.000 0.203 0.000 1.061 314 A HN 0.988 nan 8.150 nan 0.000 0.505 315 G N 2.382 111.219 108.800 0.062 0.000 2.296 315 G HA2 -0.140 3.591 3.960 -0.383 0.000 0.188 315 G HA3 -0.140 3.591 3.960 -0.383 0.000 0.188 315 G C -0.150 174.664 174.900 -0.142 0.000 1.000 315 G CA 0.001 44.989 45.100 -0.186 0.000 0.672 315 G HN 0.709 nan 8.290 nan 0.000 0.483 316 D N 0.669 121.130 120.400 0.102 0.000 2.443 316 D HA 0.447 4.858 4.640 -0.383 0.000 0.239 316 D C 0.491 176.804 176.300 0.020 0.000 1.136 316 D CA 0.367 54.450 54.000 0.138 0.000 0.879 316 D CB 1.775 42.656 40.800 0.136 0.000 1.195 316 D HN 0.208 nan 8.370 nan 0.000 0.443 317 V N 2.476 122.408 119.914 0.031 0.000 2.417 317 V HA 0.378 4.269 4.120 -0.383 0.000 0.291 317 V C 0.245 176.328 176.094 -0.020 0.000 1.024 317 V CA -0.870 61.425 62.300 -0.008 0.000 0.861 317 V CB 1.589 33.445 31.823 0.054 0.000 0.985 317 V HN 0.390 nan 8.190 nan 0.000 0.436 318 V N 2.184 122.030 119.914 -0.113 0.000 2.630 318 V HA 1.002 4.892 4.120 -0.383 0.000 0.305 318 V C 0.395 176.556 176.094 0.111 0.000 1.046 318 V CA -0.614 61.658 62.300 -0.047 0.000 0.934 318 V CB 1.464 33.193 31.823 -0.155 0.000 1.003 318 V HN 1.021 nan 8.190 nan 0.000 0.451 319 A N 3.476 126.391 122.820 0.159 0.000 2.280 319 A HA 0.703 4.793 4.320 -0.383 0.000 0.268 319 A C -0.503 177.297 177.584 0.359 0.000 1.111 319 A CA -0.396 51.788 52.037 0.245 0.000 0.814 319 A CB 0.386 19.482 19.000 0.160 0.000 1.093 319 A HN 1.293 nan 8.150 nan 0.000 0.498 320 F N 0.377 120.438 119.950 0.185 0.000 2.408 320 F HA 0.565 4.857 4.527 -0.391 0.000 0.344 320 F C -0.149 175.564 175.800 -0.145 0.000 1.112 320 F CA 0.196 58.172 58.000 -0.040 0.000 1.096 320 F CB 1.462 40.503 39.000 0.068 0.000 1.129 320 F HN 0.366 nan 8.300 nan 0.000 0.486 321 T N 7.865 121.666 114.554 -1.255 0.000 2.965 321 T HA 0.306 4.427 4.350 -0.383 0.000 0.306 321 T C -2.850 171.131 174.700 -1.197 0.000 0.991 321 T CA -1.110 60.435 62.100 -0.925 0.000 1.001 321 T CB 1.626 70.265 68.868 -0.382 0.000 0.984 321 T HN 0.363 nan 8.240 nan 0.000 0.446 322 P HA 0.276 nan 4.420 nan 0.000 0.275 322 P C -0.226 176.912 177.300 -0.270 0.000 1.227 322 P CA -0.592 62.181 63.100 -0.545 0.000 0.781 322 P CB 1.079 32.681 31.700 -0.163 0.000 0.906 323 R N 0.908 121.314 120.500 -0.155 0.000 2.738 323 R HA 0.598 4.709 4.340 -0.383 0.000 0.268 323 R C 0.909 177.158 176.300 -0.085 0.000 1.062 323 R CA 0.525 56.552 56.100 -0.121 0.000 1.158 323 R CB 0.048 30.286 30.300 -0.104 0.000 1.046 323 R HN 0.838 nan 8.270 nan 0.000 0.493 324 G N 0.000 108.749 108.800 -0.085 0.000 5.446 324 G HA2 0.000 3.730 3.960 -0.383 0.000 0.244 324 G HA3 0.000 3.730 3.960 -0.383 0.000 0.244 324 G CA 0.000 45.064 45.100 -0.060 0.000 0.502 324 G HN 0.000 nan 8.290 nan 0.000 0.925