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 3aff_1_A DATA FIRST_RESID 7 DATA SEQUENCE RDAQSVLAAI DNLLPEIRDR AQATEDLRRL PDETVKALDD VGFFTLLQPQ DATA SEQUENCE QWGGLQCDPA LFFEATRRLA SVCGSTGWVS SIVGVHNWHL ALFDQRAQEE DATA SEQUENCE VWGEDPSTRI SSSYAPMGAG VVVDGGYLVN GSWNWSSGCD HASWTFVGGP DATA SEQUENCE VIKDGRPVDF GSFLIPRSEY EIKDVWYVVG LRGTGSNTLV VKDVFVPRHR DATA SEQUENCE FLSYKAMNDH TAGGLATNSA PVYKMPWGTM HPTTISAPIV GMAYGAYAAH DATA SEQUENCE VEHQXXXXXX XXXXXXXXXX XXXXXXIAEA ASDIDAAWRQ LIGNVSDEYA DATA SEQUENCE LLAAGKEIPF ELRARARRDQ VRATGRSIAS IDRLFEASGA TALSNEAPIQ DATA SEQUENCE RFWRDAHAGR VHAANDPERA YVIFGNHEFG LPPGDTMV 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 7 R HA 0.000 nan 4.340 nan 0.000 0.208 7 R C 0.000 176.303 176.300 0.006 0.000 0.893 7 R CA 0.000 56.105 56.100 0.008 0.000 0.921 7 R CB 0.000 30.306 30.300 0.010 0.000 0.687 8 D N 3.111 123.514 120.400 0.004 0.000 2.687 8 D HA 0.454 5.094 4.640 -0.001 0.000 0.264 8 D C 0.849 177.148 176.300 -0.001 0.000 1.091 8 D CA -0.195 53.807 54.000 0.003 0.000 1.123 8 D CB 0.702 41.505 40.800 0.005 0.000 1.407 8 D HN 0.352 nan 8.370 nan 0.000 0.591 9 A N -0.479 122.338 122.820 -0.005 0.000 1.908 9 A HA -0.244 4.075 4.320 -0.001 0.000 0.218 9 A C 1.961 179.541 177.584 -0.007 0.000 1.181 9 A CA 1.988 54.018 52.037 -0.012 0.000 0.627 9 A CB -0.974 18.015 19.000 -0.018 0.000 0.818 9 A HN 0.514 nan 8.150 nan 0.000 0.445 10 Q N 0.441 120.239 119.800 -0.002 0.000 2.096 10 Q HA -0.141 4.199 4.340 -0.001 0.000 0.204 10 Q C 2.425 178.424 176.000 -0.002 0.000 0.982 10 Q CA 2.164 57.966 55.803 -0.001 0.000 0.850 10 Q CB -0.561 28.179 28.738 0.003 0.000 0.901 10 Q HN 0.852 nan 8.270 nan 0.000 0.422 11 S N -0.775 114.925 115.700 0.001 0.000 2.428 11 S HA -0.066 4.404 4.470 -0.001 0.000 0.230 11 S C 1.999 176.600 174.600 0.002 0.000 1.014 11 S CA 0.829 59.030 58.200 0.001 0.000 0.957 11 S CB -0.482 62.721 63.200 0.004 0.000 0.784 11 S HN 0.149 nan 8.310 nan 0.000 0.499 12 V N 1.768 121.684 119.914 0.004 0.000 2.261 12 V HA -0.109 4.011 4.120 -0.001 0.000 0.246 12 V C 2.592 178.690 176.094 0.008 0.000 1.047 12 V CA 1.596 63.902 62.300 0.010 0.000 1.015 12 V CB -0.929 30.900 31.823 0.010 0.000 0.642 12 V HN 0.382 nan 8.190 nan 0.000 0.446 13 L N 0.652 121.874 121.223 -0.001 0.000 2.013 13 L HA -0.181 4.159 4.340 -0.001 0.000 0.212 13 L C 2.618 179.476 176.870 -0.021 0.000 1.073 13 L CA 2.402 57.234 54.840 -0.013 0.000 0.753 13 L CB -1.503 40.545 42.059 -0.018 0.000 0.890 13 L HN 0.313 nan 8.230 nan 0.000 0.432 14 A N -0.892 121.919 122.820 -0.015 0.000 1.903 14 A HA -0.254 4.066 4.320 -0.001 0.000 0.219 14 A C 2.424 179.998 177.584 -0.016 0.000 1.191 14 A CA 2.397 54.425 52.037 -0.016 0.000 0.638 14 A CB -1.052 17.943 19.000 -0.009 0.000 0.823 14 A HN 0.505 nan 8.150 nan 0.000 0.451 15 A N -0.686 122.128 122.820 -0.010 0.000 1.969 15 A HA 0.026 4.346 4.320 -0.001 0.000 0.218 15 A C 2.092 179.663 177.584 -0.021 0.000 1.169 15 A CA 1.311 53.343 52.037 -0.009 0.000 0.635 15 A CB -0.536 18.464 19.000 0.001 0.000 0.810 15 A HN 0.499 nan 8.150 nan 0.000 0.445 16 I N -0.169 120.384 120.570 -0.027 0.000 2.226 16 I HA -0.254 3.916 4.170 -0.001 0.000 0.245 16 I C 1.968 178.048 176.117 -0.062 0.000 1.100 16 I CA 1.466 62.732 61.300 -0.056 0.000 1.374 16 I CB -0.343 37.619 38.000 -0.063 0.000 1.057 16 I HN 0.217 nan 8.210 nan 0.000 0.413 17 D N 0.929 121.298 120.400 -0.052 0.000 2.116 17 D HA -0.209 4.430 4.640 -0.001 0.000 0.193 17 D C 1.850 178.128 176.300 -0.037 0.000 0.998 17 D CA 1.495 55.466 54.000 -0.049 0.000 0.836 17 D CB -0.475 40.300 40.800 -0.042 0.000 0.951 17 D HN 0.380 nan 8.370 nan 0.000 0.449 18 N N -0.494 118.189 118.700 -0.028 0.000 2.364 18 N HA -0.053 4.686 4.740 -0.001 0.000 0.183 18 N C 1.620 177.116 175.510 -0.023 0.000 1.022 18 N CA 0.258 53.295 53.050 -0.021 0.000 0.883 18 N CB 0.065 38.544 38.487 -0.014 0.000 0.965 18 N HN 0.173 nan 8.380 nan 0.000 0.438 19 L N 0.366 121.569 121.223 -0.034 0.000 2.313 19 L HA -0.008 4.332 4.340 -0.001 0.000 0.214 19 L C 1.754 178.600 176.870 -0.039 0.000 1.119 19 L CA 0.408 55.224 54.840 -0.039 0.000 0.809 19 L CB -0.251 41.772 42.059 -0.060 0.000 0.933 19 L HN 0.271 nan 8.230 nan 0.000 0.449 20 L N 0.082 121.281 121.223 -0.040 0.000 2.017 20 L HA -0.154 4.185 4.340 -0.001 0.000 0.208 20 L C -0.071 176.792 176.870 -0.012 0.000 1.073 20 L CA 1.433 56.254 54.840 -0.032 0.000 0.745 20 L CB -2.000 40.037 42.059 -0.036 0.000 0.894 20 L HN 0.219 nan 8.230 nan 0.000 0.432 21 P HA -0.193 nan 4.420 nan 0.000 0.215 21 P C 1.343 178.645 177.300 0.003 0.000 1.157 21 P CA 1.404 64.506 63.100 0.003 0.000 0.874 21 P CB 0.062 31.763 31.700 0.001 0.000 0.790 22 E N -0.912 119.285 120.200 -0.004 0.000 2.077 22 E HA -0.140 4.210 4.350 -0.001 0.000 0.193 22 E C 1.981 178.577 176.600 -0.007 0.000 0.989 22 E CA 0.876 57.273 56.400 -0.004 0.000 0.800 22 E CB -0.518 29.177 29.700 -0.008 0.000 0.746 22 E HN 0.239 nan 8.360 nan 0.000 0.452 23 I N 0.591 121.152 120.570 -0.015 0.000 2.252 23 I HA -0.253 3.916 4.170 -0.001 0.000 0.245 23 I C 2.663 178.778 176.117 -0.003 0.000 1.102 23 I CA 0.898 62.187 61.300 -0.019 0.000 1.385 23 I CB -0.202 37.774 38.000 -0.040 0.000 1.064 23 I HN 0.012 nan 8.210 nan 0.000 0.414 24 R N 0.951 121.459 120.500 0.013 0.000 2.091 24 R HA -0.221 4.118 4.340 -0.001 0.000 0.238 24 R C 1.767 178.080 176.300 0.021 0.000 1.136 24 R CA 2.131 58.252 56.100 0.035 0.000 0.959 24 R CB -0.232 30.103 30.300 0.059 0.000 0.856 24 R HN 0.326 nan 8.270 nan 0.000 0.437 25 D N -0.260 120.149 120.400 0.014 0.000 2.144 25 D HA -0.136 4.503 4.640 -0.001 0.000 0.200 25 D C 1.825 178.128 176.300 0.004 0.000 0.978 25 D CA 0.995 55.002 54.000 0.011 0.000 0.833 25 D CB -0.201 40.605 40.800 0.010 0.000 0.961 25 D HN 0.199 nan 8.370 nan 0.000 0.470 26 R N 0.365 120.864 120.500 -0.000 0.000 2.280 26 R HA 0.060 4.400 4.340 -0.001 0.000 0.207 26 R C 1.984 178.276 176.300 -0.012 0.000 1.043 26 R CA 0.549 56.647 56.100 -0.004 0.000 1.006 26 R CB 0.011 30.309 30.300 -0.004 0.000 0.885 26 R HN 0.059 nan 8.270 nan 0.000 0.467 27 A N 0.685 123.492 122.820 -0.022 0.000 1.927 27 A HA -0.317 4.003 4.320 -0.001 0.000 0.220 27 A C 2.025 179.578 177.584 -0.051 0.000 1.185 27 A CA 1.910 53.917 52.037 -0.050 0.000 0.639 27 A CB -0.481 18.469 19.000 -0.082 0.000 0.820 27 A HN 0.350 nan 8.150 nan 0.000 0.451 28 Q N -0.629 119.150 119.800 -0.035 0.000 2.123 28 Q HA 0.124 4.464 4.340 -0.001 0.000 0.199 28 Q C 2.027 178.019 176.000 -0.013 0.000 0.966 28 Q CA 1.846 57.633 55.803 -0.027 0.000 0.845 28 Q CB -0.585 28.144 28.738 -0.016 0.000 0.907 28 Q HN 0.551 nan 8.270 nan 0.000 0.439 29 A N -0.552 122.264 122.820 -0.006 0.000 1.940 29 A HA -0.191 4.128 4.320 -0.001 0.000 0.219 29 A C 2.263 179.851 177.584 0.007 0.000 1.176 29 A CA 1.990 54.029 52.037 0.003 0.000 0.631 29 A CB -1.076 17.928 19.000 0.007 0.000 0.814 29 A HN 0.486 nan 8.150 nan 0.000 0.446 30 T N -0.130 114.424 114.554 0.001 0.000 2.643 30 T HA -0.151 4.199 4.350 -0.001 0.000 0.264 30 T C 1.782 176.488 174.700 0.010 0.000 1.045 30 T CA 1.585 63.689 62.100 0.008 0.000 1.155 30 T CB -0.333 68.533 68.868 -0.002 0.000 0.863 30 T HN 0.635 nan 8.240 nan 0.000 0.420 31 E N 0.789 120.984 120.200 -0.008 0.000 2.114 31 E HA -0.214 4.135 4.350 -0.001 0.000 0.199 31 E C 2.056 178.658 176.600 0.003 0.000 1.008 31 E CA 1.477 57.871 56.400 -0.009 0.000 0.810 31 E CB -0.199 29.483 29.700 -0.031 0.000 0.739 31 E HN 0.433 nan 8.360 nan 0.000 0.456 32 D N 0.532 120.936 120.400 0.006 0.000 2.144 32 D HA -0.119 4.521 4.640 -0.001 0.000 0.200 32 D C 1.960 178.275 176.300 0.024 0.000 0.978 32 D CA 0.535 54.544 54.000 0.015 0.000 0.833 32 D CB -0.206 40.603 40.800 0.014 0.000 0.961 32 D HN 0.134 nan 8.370 nan 0.000 0.470 33 L N 0.006 121.245 121.223 0.026 0.000 2.141 33 L HA -0.060 4.280 4.340 -0.001 0.000 0.209 33 L C 0.509 177.397 176.870 0.029 0.000 1.094 33 L CA 1.016 55.875 54.840 0.032 0.000 0.763 33 L CB 0.061 42.144 42.059 0.040 0.000 0.908 33 L HN 0.079 nan 8.230 nan 0.000 0.437 34 R N -0.042 120.480 120.500 0.036 0.000 3.872 34 R HA -0.175 4.165 4.340 -0.001 0.000 0.341 34 R C -0.199 176.146 176.300 0.074 0.000 1.172 34 R CA 0.847 56.983 56.100 0.061 0.000 0.901 34 R CB -1.778 28.516 30.300 -0.011 0.000 1.422 34 R HN 0.578 nan 8.270 nan 0.000 0.523 35 R N -1.507 119.031 120.500 0.063 0.000 2.825 35 R HA 0.273 4.613 4.340 -0.001 0.000 0.274 35 R C -1.567 174.809 176.300 0.126 0.000 1.026 35 R CA -1.202 54.944 56.100 0.076 0.000 0.867 35 R CB 0.484 30.811 30.300 0.045 0.000 1.268 35 R HN -0.094 nan 8.270 nan 0.000 0.491 36 L N 2.243 123.577 121.223 0.186 0.000 2.453 36 L HA 0.333 4.673 4.340 -0.001 0.000 0.272 36 L C -2.037 174.931 176.870 0.164 0.000 1.182 36 L CA -1.499 53.407 54.840 0.111 0.000 0.858 36 L CB 0.021 42.057 42.059 -0.039 0.000 1.120 36 L HN 0.561 nan 8.230 nan 0.000 0.474 37 P HA 0.051 nan 4.420 nan 0.000 0.268 37 P C 0.105 177.452 177.300 0.078 0.000 1.204 37 P CA -0.189 62.960 63.100 0.081 0.000 0.768 37 P CB 0.543 32.267 31.700 0.040 0.000 0.842 38 D N 1.948 122.429 120.400 0.136 0.000 2.172 38 D HA -0.226 4.413 4.640 -0.001 0.000 0.196 38 D C 1.573 177.907 176.300 0.057 0.000 0.999 38 D CA 1.477 55.556 54.000 0.131 0.000 0.856 38 D CB -0.228 40.646 40.800 0.123 0.000 0.934 38 D HN 0.616 nan 8.370 nan 0.000 0.453 39 E N -0.197 120.029 120.200 0.043 0.000 2.118 39 E HA -0.200 4.150 4.350 -0.001 0.000 0.195 39 E C 1.953 178.560 176.600 0.013 0.000 0.992 39 E CA 1.738 58.154 56.400 0.028 0.000 0.804 39 E CB 0.022 29.735 29.700 0.023 0.000 0.741 39 E HN 0.264 nan 8.360 nan 0.000 0.458 40 T N -1.321 113.229 114.554 -0.006 0.000 2.896 40 T HA -0.043 4.306 4.350 -0.001 0.000 0.263 40 T C 1.889 176.575 174.700 -0.024 0.000 1.050 40 T CA 1.182 63.265 62.100 -0.028 0.000 1.140 40 T CB -0.161 68.681 68.868 -0.044 0.000 0.877 40 T HN 0.067 nan 8.240 nan 0.000 0.457 41 V N 1.676 121.567 119.914 -0.039 0.000 2.295 41 V HA -0.103 4.017 4.120 -0.001 0.000 0.246 41 V C 2.785 178.961 176.094 0.136 0.000 1.049 41 V CA 2.150 64.467 62.300 0.028 0.000 1.024 41 V CB -0.728 30.984 31.823 -0.185 0.000 0.648 41 V HN 0.513 nan 8.190 nan 0.000 0.447 42 K N 0.182 120.631 120.400 0.082 0.000 2.026 42 K HA -0.192 4.127 4.320 -0.001 0.000 0.208 42 K C 2.271 178.928 176.600 0.094 0.000 1.048 42 K CA 1.566 57.911 56.287 0.097 0.000 0.929 42 K CB -0.360 32.181 32.500 0.068 0.000 0.713 42 K HN 0.422 nan 8.250 nan 0.000 0.439 43 A N 1.573 124.426 122.820 0.056 0.000 1.873 43 A HA -0.191 4.129 4.320 -0.001 0.000 0.218 43 A C 2.178 179.784 177.584 0.037 0.000 1.193 43 A CA 1.594 53.650 52.037 0.032 0.000 0.629 43 A CB -0.815 18.185 19.000 -0.000 0.000 0.826 43 A HN 0.331 nan 8.150 nan 0.000 0.447 44 L N -0.776 120.459 121.223 0.020 0.000 2.042 44 L HA -0.238 4.102 4.340 -0.001 0.000 0.210 44 L C 2.449 179.394 176.870 0.126 0.000 1.076 44 L CA 1.895 56.717 54.840 -0.030 0.000 0.749 44 L CB -0.603 41.320 42.059 -0.227 0.000 0.893 44 L HN 0.524 nan 8.230 nan 0.000 0.432 45 D N -0.120 120.474 120.400 0.322 0.000 2.084 45 D HA -0.223 4.416 4.640 -0.001 0.000 0.194 45 D C 1.746 178.170 176.300 0.207 0.000 0.990 45 D CA 1.410 55.653 54.000 0.404 0.000 0.826 45 D CB 0.070 41.084 40.800 0.356 0.000 0.971 45 D HN 0.181 nan 8.370 nan 0.000 0.453 46 D N -0.343 120.139 120.400 0.137 0.000 2.133 46 D HA -0.154 4.486 4.640 -0.001 0.000 0.195 46 D C 2.155 178.497 176.300 0.071 0.000 0.997 46 D CA 1.708 55.761 54.000 0.088 0.000 0.840 46 D CB -0.420 40.418 40.800 0.064 0.000 0.947 46 D HN 0.377 nan 8.370 nan 0.000 0.452 47 V N -3.076 116.876 119.914 0.064 0.000 3.380 47 V HA 0.339 4.458 4.120 -0.001 0.000 0.268 47 V C 1.456 177.583 176.094 0.056 0.000 1.168 47 V CA 1.006 63.334 62.300 0.046 0.000 1.156 47 V CB -0.181 31.659 31.823 0.028 0.000 0.785 47 V HN 0.274 nan 8.190 nan 0.000 0.487 48 G N -0.365 108.484 108.800 0.082 0.000 2.144 48 G HA2 -0.341 3.619 3.960 -0.001 0.000 0.218 48 G HA3 -0.341 3.619 3.960 -0.001 0.000 0.218 48 G C 0.310 175.238 174.900 0.047 0.000 0.988 48 G CA 0.360 45.502 45.100 0.071 0.000 0.659 48 G HN 0.686 nan 8.290 nan 0.000 0.522 49 F N 0.976 120.855 119.950 -0.118 0.000 2.095 49 F HA 0.084 4.610 4.527 -0.001 0.000 0.298 49 F C 2.185 177.864 175.800 -0.202 0.000 1.104 49 F CA 2.347 60.198 58.000 -0.249 0.000 1.232 49 F CB -0.278 38.435 39.000 -0.479 0.000 0.987 49 F HN 0.132 nan 8.300 nan 0.000 0.475 50 F N 0.651 120.625 119.950 0.040 0.000 2.451 50 F HA -0.088 4.439 4.527 -0.000 0.000 0.299 50 F C 2.687 178.430 175.800 -0.096 0.000 1.101 50 F CA 1.332 59.315 58.000 -0.029 0.000 1.436 50 F CB -1.607 37.478 39.000 0.141 0.000 1.074 50 F HN 0.116 nan 8.300 nan 0.000 0.553 51 T N -2.323 112.256 114.554 0.041 0.000 3.072 51 T HA -0.057 4.292 4.350 -0.001 0.000 0.266 51 T C 1.973 176.639 174.700 -0.057 0.000 1.127 51 T CA 0.553 62.641 62.100 -0.020 0.000 1.107 51 T CB -0.616 68.246 68.868 -0.010 0.000 0.910 51 T HN 0.293 nan 8.240 nan 0.000 0.513 52 L N -0.074 121.076 121.223 -0.123 0.000 2.012 52 L HA 0.047 4.387 4.340 -0.001 0.000 0.210 52 L C 2.371 179.185 176.870 -0.092 0.000 1.073 52 L CA 1.492 56.268 54.840 -0.107 0.000 0.748 52 L CB -0.293 41.702 42.059 -0.107 0.000 0.891 52 L HN 0.314 nan 8.230 nan 0.000 0.431 53 L N -1.347 119.797 121.223 -0.131 0.000 2.693 53 L HA 0.127 4.466 4.340 -0.001 0.000 0.235 53 L C 0.892 177.869 176.870 0.179 0.000 1.127 53 L CA -0.297 54.504 54.840 -0.065 0.000 0.914 53 L CB 0.219 42.095 42.059 -0.305 0.000 1.193 53 L HN 0.264 nan 8.230 nan 0.000 0.502 54 Q N 1.932 121.788 119.800 0.093 0.000 2.352 54 Q HA 0.174 4.514 4.340 -0.001 0.000 0.260 54 Q C -2.237 173.857 176.000 0.157 0.000 0.976 54 Q CA -1.665 54.172 55.803 0.057 0.000 0.881 54 Q CB 1.101 29.732 28.738 -0.178 0.000 1.235 54 Q HN -0.066 nan 8.270 nan 0.000 0.419 55 P HA -0.081 nan 4.420 nan 0.000 0.269 55 P C -0.559 176.801 177.300 0.101 0.000 1.209 55 P CA 0.016 63.251 63.100 0.225 0.000 0.776 55 P CB 0.675 32.469 31.700 0.157 0.000 0.876 56 Q N 3.309 123.155 119.800 0.076 0.000 2.135 56 Q HA -0.294 4.045 4.340 -0.001 0.000 0.204 56 Q C 1.746 177.693 176.000 -0.088 0.000 0.981 56 Q CA 2.159 57.964 55.803 0.003 0.000 0.856 56 Q CB -1.270 27.476 28.738 0.013 0.000 0.902 56 Q HN 0.584 nan 8.270 nan 0.000 0.425 57 Q N -1.025 118.655 119.800 -0.200 0.000 2.368 57 Q HA -0.151 4.189 4.340 -0.001 0.000 0.210 57 Q C 0.733 176.409 176.000 -0.540 0.000 0.982 57 Q CA 1.321 56.865 55.803 -0.432 0.000 0.884 57 Q CB -0.524 27.826 28.738 -0.646 0.000 0.933 57 Q HN 0.663 nan 8.270 nan 0.000 0.460 58 W N 0.107 121.345 121.300 -0.102 0.000 3.239 58 W HA 0.441 5.100 4.660 -0.001 0.000 0.348 58 W C 0.765 177.167 176.519 -0.196 0.000 1.183 58 W CA -0.145 57.090 57.345 -0.184 0.000 1.819 58 W CB 0.884 30.103 29.460 -0.403 0.000 1.091 58 W HN 0.316 nan 8.180 nan 0.000 0.629 59 G N 0.777 109.584 108.800 0.012 0.000 2.137 59 G HA2 -0.185 3.774 3.960 -0.001 0.000 0.237 59 G HA3 -0.185 3.774 3.960 -0.001 0.000 0.237 59 G C 0.411 175.300 174.900 -0.018 0.000 1.002 59 G CA -0.238 44.858 45.100 -0.006 0.000 0.702 59 G HN 0.481 nan 8.290 nan 0.000 0.515 60 G N -1.369 107.421 108.800 -0.017 0.000 2.531 60 G HA2 0.639 4.598 3.960 -0.001 0.000 0.313 60 G HA3 0.639 4.598 3.960 -0.001 0.000 0.313 60 G C 0.902 175.808 174.900 0.010 0.000 1.238 60 G CA -0.670 44.419 45.100 -0.018 0.000 0.994 60 G HN 0.533 nan 8.290 nan 0.000 0.493 61 L N -0.080 121.148 121.223 0.008 0.000 2.640 61 L HA 0.129 4.469 4.340 -0.001 0.000 0.230 61 L C 1.238 178.119 176.870 0.018 0.000 1.123 61 L CA 0.087 54.932 54.840 0.009 0.000 0.900 61 L CB -0.203 41.849 42.059 -0.011 0.000 1.146 61 L HN 0.791 nan 8.230 nan 0.000 0.484 62 Q N 0.272 120.107 119.800 0.058 0.000 2.368 62 Q HA -0.260 4.080 4.340 -0.001 0.000 0.352 62 Q C 0.408 176.365 176.000 -0.070 0.000 1.301 62 Q CA 0.545 56.375 55.803 0.045 0.000 1.059 62 Q CB -2.736 26.084 28.738 0.136 0.000 1.281 62 Q HN 0.627 nan 8.270 nan 0.000 0.406 63 C N -0.893 118.351 119.300 -0.093 0.000 2.639 63 C HA 0.388 4.848 4.460 -0.001 0.000 0.360 63 C C 0.936 175.769 174.990 -0.262 0.000 1.351 63 C CA -0.415 58.529 59.018 -0.123 0.000 2.408 63 C CB 0.980 28.663 27.740 -0.095 0.000 2.517 63 C HN 0.597 nan 8.230 nan 0.000 0.696 64 D N 2.814 123.050 120.400 -0.273 0.000 2.472 64 D HA 0.087 4.727 4.640 -0.001 0.000 0.248 64 D C -0.771 175.225 176.300 -0.507 0.000 1.174 64 D CA -1.607 52.054 54.000 -0.566 0.000 0.883 64 D CB 0.749 41.416 40.800 -0.222 0.000 1.149 64 D HN 0.505 nan 8.370 nan 0.000 0.488 65 P HA -0.136 nan 4.420 nan 0.000 0.222 65 P C 0.949 178.124 177.300 -0.210 0.000 1.147 65 P CA 0.869 63.698 63.100 -0.452 0.000 0.790 65 P CB 0.155 31.608 31.700 -0.411 0.000 0.780 66 A N 0.163 122.915 122.820 -0.113 0.000 1.969 66 A HA -0.089 4.231 4.320 -0.001 0.000 0.218 66 A C 2.382 180.017 177.584 0.084 0.000 1.169 66 A CA 1.021 53.095 52.037 0.061 0.000 0.635 66 A CB -1.424 17.594 19.000 0.030 0.000 0.810 66 A HN 0.141 nan 8.150 nan 0.000 0.445 67 L N -2.171 119.047 121.223 -0.010 0.000 2.109 67 L HA -0.106 4.233 4.340 -0.001 0.000 0.207 67 L C 2.440 179.299 176.870 -0.018 0.000 1.086 67 L CA 1.362 56.205 54.840 0.004 0.000 0.760 67 L CB -0.563 41.481 42.059 -0.026 0.000 0.910 67 L HN 0.502 nan 8.230 nan 0.000 0.437 68 F N 0.760 120.559 119.950 -0.252 0.000 2.095 68 F HA -0.275 4.252 4.527 -0.001 0.000 0.298 68 F C 2.152 177.809 175.800 -0.238 0.000 1.104 68 F CA 1.614 59.404 58.000 -0.350 0.000 1.232 68 F CB -0.291 38.335 39.000 -0.623 0.000 0.987 68 F HN -0.110 nan 8.300 nan 0.000 0.475 69 F N 0.846 120.854 119.950 0.095 0.000 2.216 69 F HA -0.108 4.418 4.527 -0.001 0.000 0.300 69 F C 2.451 178.358 175.800 0.177 0.000 1.085 69 F CA 1.417 59.479 58.000 0.104 0.000 1.326 69 F CB -1.303 37.802 39.000 0.176 0.000 1.027 69 F HN 0.075 nan 8.300 nan 0.000 0.497 70 E N 0.968 121.375 120.200 0.345 0.000 2.058 70 E HA -0.201 4.148 4.350 -0.001 0.000 0.194 70 E C 2.243 178.786 176.600 -0.095 0.000 0.997 70 E CA 1.544 58.021 56.400 0.128 0.000 0.801 70 E CB -0.588 29.200 29.700 0.146 0.000 0.746 70 E HN 0.200 nan 8.360 nan 0.000 0.450 71 A N 0.006 122.769 122.820 -0.094 0.000 1.903 71 A HA -0.296 4.024 4.320 -0.001 0.000 0.219 71 A C 2.576 180.060 177.584 -0.166 0.000 1.191 71 A CA 3.374 55.339 52.037 -0.120 0.000 0.638 71 A CB -1.752 17.211 19.000 -0.062 0.000 0.823 71 A HN 0.584 nan 8.150 nan 0.000 0.451 72 T N -2.605 111.837 114.554 -0.187 0.000 2.867 72 T HA -0.154 4.196 4.350 -0.001 0.000 0.268 72 T C 1.982 176.621 174.700 -0.101 0.000 1.057 72 T CA 1.333 63.346 62.100 -0.144 0.000 1.136 72 T CB -0.360 68.468 68.868 -0.068 0.000 0.874 72 T HN 0.514 nan 8.240 nan 0.000 0.466 73 R N 1.126 121.541 120.500 -0.142 0.000 2.083 73 R HA -0.074 4.266 4.340 -0.001 0.000 0.237 73 R C 2.822 178.942 176.300 -0.300 0.000 1.137 73 R CA 1.392 57.314 56.100 -0.297 0.000 0.951 73 R CB -0.184 29.639 30.300 -0.795 0.000 0.851 73 R HN 0.457 nan 8.270 nan 0.000 0.434 74 R N 0.307 120.624 120.500 -0.304 0.000 2.080 74 R HA -0.150 4.189 4.340 -0.001 0.000 0.236 74 R C 2.517 178.729 176.300 -0.148 0.000 1.137 74 R CA 1.772 57.730 56.100 -0.236 0.000 0.943 74 R CB -0.653 29.524 30.300 -0.205 0.000 0.846 74 R HN 0.250 nan 8.270 nan 0.000 0.431 75 L N 0.457 121.589 121.223 -0.152 0.000 2.013 75 L HA -0.204 4.136 4.340 -0.001 0.000 0.212 75 L C 2.659 179.512 176.870 -0.029 0.000 1.073 75 L CA 1.496 56.261 54.840 -0.124 0.000 0.753 75 L CB -0.576 41.352 42.059 -0.218 0.000 0.890 75 L HN 0.287 nan 8.230 nan 0.000 0.432 76 A N -0.461 122.359 122.820 0.001 0.000 2.119 76 A HA -0.121 4.198 4.320 -0.001 0.000 0.217 76 A C 2.416 180.127 177.584 0.210 0.000 1.153 76 A CA 1.286 53.393 52.037 0.118 0.000 0.692 76 A CB -0.495 18.591 19.000 0.144 0.000 0.799 76 A HN 0.515 nan 8.150 nan 0.000 0.458 77 S N -0.278 115.474 115.700 0.088 0.000 2.515 77 S HA -0.036 4.434 4.470 -0.001 0.000 0.231 77 S C 1.453 176.166 174.600 0.188 0.000 0.987 77 S CA 1.212 59.447 58.200 0.058 0.000 0.936 77 S CB -0.549 62.608 63.200 -0.071 0.000 0.766 77 S HN 1.017 nan 8.310 nan 0.000 0.528 78 V N -3.048 117.015 119.914 0.248 0.000 3.455 78 V HA 0.488 4.608 4.120 -0.001 0.000 0.250 78 V C 0.592 176.826 176.094 0.234 0.000 1.230 78 V CA 0.001 62.469 62.300 0.281 0.000 1.105 78 V CB -0.090 31.797 31.823 0.106 0.000 0.850 78 V HN 0.601 nan 8.190 nan 0.000 0.461 79 C N 1.026 120.416 119.300 0.150 0.000 2.887 79 C HA 0.699 5.158 4.460 -0.001 0.000 0.379 79 C C 1.692 176.705 174.990 0.039 0.000 1.064 79 C CA 0.141 59.153 59.018 -0.010 0.000 1.282 79 C CB 0.606 28.333 27.740 -0.022 0.000 1.749 79 C HN 0.630 nan 8.230 nan 0.000 0.489 80 G N 2.939 111.732 108.800 -0.011 0.000 2.440 80 G HA2 -0.134 3.826 3.960 -0.001 0.000 0.218 80 G HA3 -0.134 3.826 3.960 -0.001 0.000 0.218 80 G C 1.646 176.613 174.900 0.113 0.000 1.154 80 G CA 1.523 46.678 45.100 0.092 0.000 0.767 80 G HN 0.759 nan 8.290 nan 0.000 0.552 81 S N 0.128 115.853 115.700 0.041 0.000 2.368 81 S HA -0.096 4.373 4.470 -0.001 0.000 0.224 81 S C 2.564 177.241 174.600 0.130 0.000 1.029 81 S CA 1.669 59.915 58.200 0.078 0.000 0.988 81 S CB -0.395 62.822 63.200 0.028 0.000 0.838 81 S HN 0.452 nan 8.310 nan 0.000 0.462 82 T N 1.466 116.056 114.554 0.061 0.000 2.708 82 T HA -0.043 4.307 4.350 -0.001 0.000 0.266 82 T C 2.075 176.781 174.700 0.010 0.000 1.037 82 T CA 1.362 63.470 62.100 0.014 0.000 1.146 82 T CB -0.865 67.978 68.868 -0.042 0.000 0.865 82 T HN 0.532 nan 8.240 nan 0.000 0.435 83 G N 0.420 109.244 108.800 0.040 0.000 2.418 83 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.217 83 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.217 83 G C 1.441 176.428 174.900 0.145 0.000 1.158 83 G CA 0.528 45.648 45.100 0.033 0.000 0.771 83 G HN 0.531 nan 8.290 nan 0.000 0.545 84 W N 1.093 122.416 121.300 0.038 0.000 2.332 84 W HA -0.182 4.477 4.660 -0.001 0.000 0.321 84 W C 2.274 178.849 176.519 0.095 0.000 1.219 84 W CA 1.945 59.341 57.345 0.084 0.000 1.277 84 W CB -0.536 28.983 29.460 0.098 0.000 1.161 84 W HN 0.127 nan 8.180 nan 0.000 0.476 85 V N 1.124 121.237 119.914 0.332 0.000 2.343 85 V HA -0.321 3.799 4.120 -0.001 0.000 0.247 85 V C 2.498 178.695 176.094 0.171 0.000 1.051 85 V CA 2.253 64.683 62.300 0.216 0.000 1.036 85 V CB -1.212 30.728 31.823 0.196 0.000 0.654 85 V HN 0.131 nan 8.190 nan 0.000 0.451 86 S N -0.366 115.390 115.700 0.094 0.000 2.356 86 S HA -0.239 4.230 4.470 -0.001 0.000 0.223 86 S C 2.231 177.036 174.600 0.340 0.000 1.032 86 S CA 1.805 60.037 58.200 0.053 0.000 1.005 86 S CB -0.471 62.386 63.200 -0.572 0.000 0.867 86 S HN 0.582 nan 8.310 nan 0.000 0.449 87 S N 1.134 116.952 115.700 0.197 0.000 2.353 87 S HA -0.080 4.390 4.470 -0.001 0.000 0.222 87 S C 1.801 176.585 174.600 0.307 0.000 1.035 87 S CA 1.261 59.641 58.200 0.299 0.000 1.025 87 S CB -0.477 62.808 63.200 0.142 0.000 0.902 87 S HN 0.435 nan 8.310 nan 0.000 0.440 88 I N 0.812 121.415 120.570 0.055 0.000 2.163 88 I HA -0.126 4.044 4.170 -0.001 0.000 0.240 88 I C 2.275 178.176 176.117 -0.360 0.000 1.081 88 I CA 1.044 62.274 61.300 -0.116 0.000 1.353 88 I CB -0.412 37.507 38.000 -0.135 0.000 1.054 88 I HN 0.197 nan 8.210 nan 0.000 0.407 89 V N 1.005 120.901 119.914 -0.030 0.000 2.343 89 V HA -0.221 3.898 4.120 -0.001 0.000 0.247 89 V C 2.565 178.833 176.094 0.290 0.000 1.051 89 V CA 2.161 64.524 62.300 0.104 0.000 1.036 89 V CB -1.534 30.459 31.823 0.284 0.000 0.654 89 V HN 0.589 nan 8.190 nan 0.000 0.451 90 G N -0.787 108.336 108.800 0.540 0.000 2.422 90 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.218 90 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.218 90 G C 1.705 176.663 174.900 0.096 0.000 1.146 90 G CA 1.052 46.435 45.100 0.472 0.000 0.769 90 G HN 0.391 nan 8.290 nan 0.000 0.547 91 V N 0.360 120.290 119.914 0.027 0.000 2.970 91 V HA -0.034 4.085 4.120 -0.001 0.000 0.260 91 V C 2.228 178.563 176.094 0.401 0.000 1.100 91 V CA 1.464 63.737 62.300 -0.045 0.000 1.122 91 V CB -0.683 31.134 31.823 -0.009 0.000 0.721 91 V HN 0.640 nan 8.190 nan 0.000 0.483 92 H N -0.342 118.992 119.070 0.440 0.000 2.524 92 H HA -0.021 4.535 4.556 -0.001 0.000 0.282 92 H C 1.934 177.575 175.328 0.522 0.000 1.016 92 H CA 0.959 57.366 56.048 0.599 0.000 1.270 92 H CB 0.172 30.236 29.762 0.503 0.000 1.394 92 H HN 0.419 nan 8.280 nan 0.000 0.568 93 N N 0.213 119.234 118.700 0.534 0.000 2.331 93 N HA -0.145 4.595 4.740 -0.001 0.000 0.180 93 N C 1.457 177.291 175.510 0.540 0.000 1.019 93 N CA 0.616 54.011 53.050 0.575 0.000 0.881 93 N CB -0.326 38.421 38.487 0.433 0.000 0.972 93 N HN 0.503 nan 8.380 nan 0.000 0.435 94 W N 1.426 122.905 121.300 0.299 0.000 2.355 94 W HA -0.130 4.530 4.660 -0.000 0.000 0.309 94 W C 2.444 179.216 176.519 0.422 0.000 1.206 94 W CA 1.671 59.227 57.345 0.351 0.000 1.284 94 W CB -0.667 28.881 29.460 0.147 0.000 1.145 94 W HN 0.257 nan 8.180 nan 0.000 0.502 95 H N -0.709 118.633 119.070 0.453 0.000 2.357 95 H HA -0.196 4.360 4.556 -0.000 0.000 0.301 95 H C 2.159 177.569 175.328 0.136 0.000 1.082 95 H CA 1.406 57.578 56.048 0.208 0.000 1.342 95 H CB -0.121 29.903 29.762 0.437 0.000 1.389 95 H HN 0.198 nan 8.280 nan 0.000 0.511 96 L N 1.075 122.472 121.223 0.291 0.000 2.191 96 L HA -0.056 4.283 4.340 -0.001 0.000 0.212 96 L C 2.452 179.338 176.870 0.027 0.000 1.103 96 L CA 1.614 56.454 54.840 -0.001 0.000 0.769 96 L CB -0.835 40.985 42.059 -0.399 0.000 0.908 96 L HN 0.334 nan 8.230 nan 0.000 0.438 97 A N -0.854 121.992 122.820 0.044 0.000 2.076 97 A HA -0.132 4.188 4.320 -0.001 0.000 0.220 97 A C 2.094 179.557 177.584 -0.202 0.000 1.160 97 A CA 1.781 53.731 52.037 -0.146 0.000 0.653 97 A CB -0.720 17.864 19.000 -0.692 0.000 0.801 97 A HN 0.527 nan 8.150 nan 0.000 0.455 98 L N -2.348 118.794 121.223 -0.136 0.000 2.529 98 L HA 0.229 4.569 4.340 -0.001 0.000 0.223 98 L C 0.359 177.156 176.870 -0.123 0.000 1.113 98 L CA -0.506 54.238 54.840 -0.160 0.000 0.861 98 L CB -0.172 41.750 42.059 -0.229 0.000 1.012 98 L HN 0.241 nan 8.230 nan 0.000 0.461 99 F N 0.776 120.604 119.950 -0.203 0.000 2.490 99 F HA -0.003 4.524 4.527 -0.001 0.000 0.336 99 F C 1.070 176.811 175.800 -0.098 0.000 1.178 99 F CA -0.505 57.387 58.000 -0.180 0.000 1.301 99 F CB 0.305 39.181 39.000 -0.208 0.000 1.175 99 F HN -0.053 nan 8.300 nan 0.000 0.593 100 D N 1.354 121.798 120.400 0.074 0.000 2.506 100 D HA -0.091 4.549 4.640 -0.001 0.000 0.234 100 D C 1.037 177.405 176.300 0.114 0.000 1.143 100 D CA 0.262 54.309 54.000 0.079 0.000 0.871 100 D CB 0.594 41.460 40.800 0.111 0.000 1.190 100 D HN 0.457 nan 8.370 nan 0.000 0.459 101 Q N 2.711 122.570 119.800 0.097 0.000 2.173 101 Q HA -0.251 4.089 4.340 -0.001 0.000 0.208 101 Q C 1.860 177.942 176.000 0.136 0.000 0.989 101 Q CA 1.835 57.724 55.803 0.142 0.000 0.872 101 Q CB -0.023 28.774 28.738 0.097 0.000 0.909 101 Q HN 0.490 nan 8.270 nan 0.000 0.420 102 R N -0.923 119.619 120.500 0.070 0.000 2.096 102 R HA -0.115 4.225 4.340 -0.001 0.000 0.235 102 R C 2.004 178.345 176.300 0.069 0.000 1.127 102 R CA 1.357 57.462 56.100 0.009 0.000 0.968 102 R CB -0.410 29.766 30.300 -0.206 0.000 0.861 102 R HN 0.354 nan 8.270 nan 0.000 0.440 103 A N 0.501 123.411 122.820 0.150 0.000 1.873 103 A HA -0.187 4.133 4.320 -0.001 0.000 0.215 103 A C 2.036 179.443 177.584 -0.294 0.000 1.186 103 A CA 1.339 53.387 52.037 0.019 0.000 0.616 103 A CB -0.459 18.598 19.000 0.093 0.000 0.823 103 A HN 0.470 nan 8.150 nan 0.000 0.442 104 Q N -0.947 118.735 119.800 -0.197 0.000 2.096 104 Q HA -0.252 4.087 4.340 -0.001 0.000 0.204 104 Q C 2.107 177.847 176.000 -0.434 0.000 0.982 104 Q CA 1.747 57.328 55.803 -0.370 0.000 0.850 104 Q CB -0.190 28.627 28.738 0.131 0.000 0.901 104 Q HN 0.770 nan 8.270 nan 0.000 0.422 105 E N 1.333 121.519 120.200 -0.023 0.000 2.085 105 E HA -0.224 4.125 4.350 -0.001 0.000 0.194 105 E C 1.524 178.076 176.600 -0.080 0.000 0.994 105 E CA 1.653 58.108 56.400 0.091 0.000 0.801 105 E CB 0.026 29.860 29.700 0.224 0.000 0.743 105 E HN 0.358 nan 8.360 nan 0.000 0.453 106 E N -0.500 119.618 120.200 -0.137 0.000 2.085 106 E HA -0.165 4.185 4.350 -0.001 0.000 0.194 106 E C 2.147 178.585 176.600 -0.269 0.000 0.994 106 E CA 1.475 57.811 56.400 -0.107 0.000 0.801 106 E CB 0.010 29.710 29.700 -0.000 0.000 0.743 106 E HN 0.179 nan 8.360 nan 0.000 0.453 107 V N -0.173 119.257 119.914 -0.807 0.000 2.323 107 V HA -0.161 3.959 4.120 -0.001 0.000 0.244 107 V C 1.456 177.221 176.094 -0.548 0.000 1.041 107 V CA 1.280 62.915 62.300 -1.109 0.000 1.025 107 V CB -0.261 30.450 31.823 -1.854 0.000 0.656 107 V HN 0.419 nan 8.190 nan 0.000 0.451 108 W N 0.077 121.000 121.300 -0.628 0.000 2.998 108 W HA 0.416 5.076 4.660 -0.001 0.000 0.336 108 W C 2.166 178.468 176.519 -0.362 0.000 1.112 108 W CA 0.098 57.067 57.345 -0.627 0.000 1.682 108 W CB -0.823 27.892 29.460 -1.241 0.000 1.065 108 W HN 0.327 nan 8.180 nan 0.000 0.570 109 G N 0.679 109.467 108.800 -0.019 0.000 2.462 109 G HA2 -0.225 3.735 3.960 -0.001 0.000 0.220 109 G HA3 -0.225 3.735 3.960 -0.001 0.000 0.220 109 G C 1.436 176.462 174.900 0.210 0.000 1.121 109 G CA 1.087 46.334 45.100 0.244 0.000 0.758 109 G HN 0.072 nan 8.290 nan 0.000 0.559 110 E N -0.315 119.971 120.200 0.143 0.000 2.175 110 E HA 0.070 4.420 4.350 -0.001 0.000 0.195 110 E C -0.076 176.597 176.600 0.122 0.000 0.934 110 E CA 0.331 56.806 56.400 0.125 0.000 0.870 110 E CB 0.352 30.112 29.700 0.101 0.000 0.838 110 E HN 0.300 nan 8.360 nan 0.000 0.474 111 D N 0.653 121.130 120.400 0.128 0.000 2.389 111 D HA 0.144 4.784 4.640 -0.001 0.000 0.256 111 D C -2.186 174.203 176.300 0.148 0.000 1.239 111 D CA -2.111 51.961 54.000 0.121 0.000 0.925 111 D CB 1.708 42.573 40.800 0.108 0.000 1.145 111 D HN -0.174 nan 8.370 nan 0.000 0.542 112 P HA -0.028 nan 4.420 nan 0.000 0.242 112 P C 0.782 177.983 177.300 -0.166 0.000 1.197 112 P CA 0.319 63.362 63.100 -0.094 0.000 0.765 112 P CB 0.147 31.815 31.700 -0.053 0.000 0.936 113 S N -2.252 113.461 115.700 0.021 0.000 2.575 113 S HA 0.058 4.528 4.470 -0.001 0.000 0.215 113 S C 0.769 175.426 174.600 0.095 0.000 0.966 113 S CA -0.206 58.019 58.200 0.042 0.000 0.911 113 S CB -1.208 62.026 63.200 0.057 0.000 0.780 113 S HN -0.020 nan 8.310 nan 0.000 0.514 114 T N 3.649 118.326 114.554 0.204 0.000 2.934 114 T HA 0.205 4.554 4.350 -0.001 0.000 0.306 114 T C 0.189 175.007 174.700 0.197 0.000 1.042 114 T CA 0.257 62.474 62.100 0.194 0.000 1.145 114 T CB 0.333 69.325 68.868 0.207 0.000 0.982 114 T HN 0.414 nan 8.240 nan 0.000 0.544 115 R N 1.645 122.182 120.500 0.062 0.000 2.787 115 R HA 0.710 5.050 4.340 -0.001 0.000 0.271 115 R C -0.882 175.423 176.300 0.009 0.000 0.993 115 R CA -0.923 55.181 56.100 0.006 0.000 0.993 115 R CB 1.265 31.476 30.300 -0.149 0.000 1.155 115 R HN 0.433 nan 8.270 nan 0.000 0.486 116 I N 0.593 121.165 120.570 0.002 0.000 2.499 116 I HA 0.204 4.374 4.170 -0.001 0.000 0.288 116 I C 0.127 176.276 176.117 0.054 0.000 1.048 116 I CA -0.312 60.907 61.300 -0.136 0.000 1.062 116 I CB 2.061 39.749 38.000 -0.520 0.000 1.238 116 I HN 0.664 nan 8.210 nan 0.000 0.426 117 S N 3.476 119.154 115.700 -0.036 0.000 2.719 117 S HA 0.911 5.381 4.470 -0.001 0.000 0.285 117 S C -0.036 174.417 174.600 -0.244 0.000 1.137 117 S CA -0.454 57.789 58.200 0.072 0.000 1.012 117 S CB 1.565 64.789 63.200 0.040 0.000 1.134 117 S HN 0.736 nan 8.310 nan 0.000 0.544 118 S N -0.911 114.680 115.700 -0.182 0.000 2.579 118 S HA 0.738 5.207 4.470 -0.001 0.000 0.272 118 S C -0.967 173.480 174.600 -0.254 0.000 1.141 118 S CA -0.667 57.272 58.200 -0.435 0.000 0.843 118 S CB 1.473 64.066 63.200 -1.012 0.000 1.122 118 S HN 1.174 nan 8.310 nan 0.000 0.468 119 S N 0.896 116.426 115.700 -0.284 0.000 2.571 119 S HA 0.420 4.890 4.470 -0.001 0.000 0.238 119 S C -0.958 173.707 174.600 0.109 0.000 1.153 119 S CA -0.591 57.615 58.200 0.009 0.000 1.141 119 S CB -0.033 63.287 63.200 0.201 0.000 1.133 119 S HN 0.647 nan 8.310 nan 0.000 0.464 120 Y N 2.255 122.781 120.300 0.377 0.000 2.516 120 Y HA 0.367 4.917 4.550 -0.001 0.000 0.291 120 Y C 1.698 177.921 175.900 0.539 0.000 1.131 120 Y CA 0.216 58.573 58.100 0.428 0.000 1.281 120 Y CB -0.551 38.197 38.460 0.479 0.000 1.013 120 Y HN 0.769 nan 8.280 nan 0.000 0.554 121 A N 2.793 126.010 122.820 0.660 0.000 2.498 121 A HA 0.157 4.477 4.320 -0.001 0.000 0.239 121 A C -2.083 175.879 177.584 0.629 0.000 1.068 121 A CA -1.065 51.316 52.037 0.574 0.000 0.766 121 A CB -0.426 18.827 19.000 0.422 0.000 1.003 121 A HN 0.041 nan 8.150 nan 0.000 0.497 122 P HA 0.160 nan 4.420 nan 0.000 0.252 122 P C -0.371 177.020 177.300 0.151 0.000 1.727 122 P CA 0.458 63.845 63.100 0.479 0.000 1.134 122 P CB 0.075 32.093 31.700 0.530 0.000 1.876 123 M N 1.547 121.052 119.600 -0.158 0.000 2.673 123 M HA 0.387 4.867 4.480 -0.001 0.000 0.334 123 M C 0.623 176.257 176.300 -1.110 0.000 1.211 123 M CA 0.019 54.940 55.300 -0.632 0.000 0.962 123 M CB 1.092 33.282 32.600 -0.683 0.000 1.343 123 M HN 0.291 nan 8.290 nan 0.000 0.511 124 G N 0.198 108.578 108.800 -0.700 0.000 2.441 124 G HA2 0.774 4.734 3.960 -0.001 0.000 0.294 124 G HA3 0.774 4.734 3.960 -0.001 0.000 0.294 124 G C -2.384 172.501 174.900 -0.025 0.000 1.393 124 G CA -0.319 44.440 45.100 -0.567 0.000 0.796 124 G HN 0.249 nan 8.290 nan 0.000 0.494 125 A N -1.655 121.164 122.820 -0.002 0.000 2.593 125 A HA 0.964 5.284 4.320 -0.001 0.000 0.290 125 A C -0.248 177.196 177.584 -0.233 0.000 1.126 125 A CA -0.019 51.995 52.037 -0.039 0.000 0.695 125 A CB 1.591 20.575 19.000 -0.026 0.000 1.290 125 A HN 2.190 nan 8.150 nan 0.000 0.414 126 G N -0.236 108.369 108.800 -0.324 0.000 2.487 126 G HA2 0.565 4.525 3.960 -0.001 0.000 0.314 126 G HA3 0.565 4.525 3.960 -0.001 0.000 0.314 126 G C -1.174 173.687 174.900 -0.065 0.000 1.267 126 G CA -0.325 44.510 45.100 -0.441 0.000 0.937 126 G HN 0.867 nan 8.290 nan 0.000 0.481 127 V N 3.165 123.086 119.914 0.013 0.000 2.394 127 V HA 0.200 4.320 4.120 -0.001 0.000 0.282 127 V C 0.609 176.783 176.094 0.133 0.000 1.031 127 V CA -0.678 61.661 62.300 0.065 0.000 0.881 127 V CB 1.683 33.525 31.823 0.031 0.000 0.982 127 V HN 0.569 nan 8.190 nan 0.000 0.451 128 V N 6.894 126.889 119.914 0.135 0.000 2.584 128 V HA 0.103 4.223 4.120 -0.001 0.000 0.303 128 V C 0.381 176.481 176.094 0.010 0.000 1.035 128 V CA 0.658 62.991 62.300 0.055 0.000 1.172 128 V CB 0.710 32.551 31.823 0.031 0.000 0.896 128 V HN 0.770 nan 8.190 nan 0.000 0.486 129 V N 1.748 121.648 119.914 -0.022 0.000 3.164 129 V HA 0.616 4.735 4.120 -0.001 0.000 0.313 129 V C -0.136 175.963 176.094 0.010 0.000 1.188 129 V CA -1.317 60.998 62.300 0.024 0.000 1.058 129 V CB 1.843 33.721 31.823 0.093 0.000 1.110 129 V HN 0.715 nan 8.190 nan 0.000 0.453 130 D N 0.348 120.752 120.400 0.006 0.000 2.472 130 D HA 0.427 5.066 4.640 -0.001 0.000 0.248 130 D C 1.187 177.521 176.300 0.056 0.000 1.174 130 D CA 1.993 55.989 54.000 -0.007 0.000 0.883 130 D CB 0.271 41.045 40.800 -0.044 0.000 1.149 130 D HN 1.636 nan 8.370 nan 0.000 0.488 131 G N 2.006 110.842 108.800 0.059 0.000 2.175 131 G HA2 -0.016 3.943 3.960 -0.001 0.000 0.244 131 G HA3 -0.016 3.943 3.960 -0.001 0.000 0.244 131 G C 0.708 175.720 174.900 0.186 0.000 0.982 131 G CA -0.077 45.127 45.100 0.174 0.000 0.641 131 G HN 1.399 nan 8.290 nan 0.000 0.527 132 G N -1.357 107.393 108.800 -0.083 0.000 2.553 132 G HA2 0.536 4.496 3.960 -0.001 0.000 0.106 132 G HA3 0.536 4.496 3.960 -0.001 0.000 0.106 132 G C -1.260 173.135 174.900 -0.842 0.000 1.126 132 G CA 0.173 44.901 45.100 -0.620 0.000 1.075 132 G HN 1.063 nan 8.290 nan 0.000 0.472 133 Y N -0.931 119.286 120.300 -0.138 0.000 2.534 133 Y HA 0.721 5.271 4.550 -0.001 0.000 0.345 133 Y C -0.544 175.303 175.900 -0.088 0.000 1.031 133 Y CA -0.735 57.311 58.100 -0.090 0.000 1.022 133 Y CB 2.233 40.631 38.460 -0.102 0.000 1.292 133 Y HN 0.554 nan 8.280 nan 0.000 0.459 134 L N 3.213 124.507 121.223 0.118 0.000 2.272 134 L HA 0.737 5.077 4.340 -0.001 0.000 0.289 134 L C -1.124 175.721 176.870 -0.042 0.000 1.032 134 L CA -0.466 54.417 54.840 0.071 0.000 0.810 134 L CB 0.854 42.964 42.059 0.086 0.000 1.205 134 L HN 0.499 nan 8.230 nan 0.000 0.422 135 V N 5.501 125.357 119.914 -0.096 0.000 2.483 135 V HA 0.609 4.728 4.120 -0.001 0.000 0.295 135 V C -0.304 175.769 176.094 -0.034 0.000 1.035 135 V CA -0.757 61.427 62.300 -0.192 0.000 0.896 135 V CB 1.740 33.333 31.823 -0.384 0.000 0.986 135 V HN 0.797 nan 8.190 nan 0.000 0.447 136 N N 2.300 121.005 118.700 0.008 0.000 2.287 136 N HA 0.786 5.526 4.740 -0.001 0.000 0.289 136 N C -0.264 175.262 175.510 0.026 0.000 1.066 136 N CA -0.026 53.050 53.050 0.043 0.000 0.841 136 N CB 2.712 41.195 38.487 -0.007 0.000 1.599 136 N HN 1.017 nan 8.380 nan 0.000 0.476 137 G N -0.476 108.327 108.800 0.004 0.000 2.315 137 G HA2 0.333 4.293 3.960 -0.001 0.000 0.294 137 G HA3 0.333 4.293 3.960 -0.001 0.000 0.294 137 G C -1.881 172.877 174.900 -0.237 0.000 1.300 137 G CA -0.400 44.457 45.100 -0.405 0.000 0.843 137 G HN 0.381 nan 8.290 nan 0.000 0.527 138 S N -0.296 115.124 115.700 -0.465 0.000 2.737 138 S HA 0.590 5.060 4.470 -0.001 0.000 0.269 138 S C -1.596 172.939 174.600 -0.107 0.000 1.150 138 S CA -0.493 57.655 58.200 -0.087 0.000 1.077 138 S CB 0.402 63.573 63.200 -0.048 0.000 1.075 138 S HN 0.546 nan 8.310 nan 0.000 0.476 139 W N 5.497 126.834 121.300 0.062 0.000 2.471 139 W HA 0.337 4.996 4.660 -0.001 0.000 0.318 139 W C 0.127 176.719 176.519 0.121 0.000 1.034 139 W CA -0.784 56.618 57.345 0.095 0.000 1.224 139 W CB 1.651 31.148 29.460 0.060 0.000 1.335 139 W HN 0.774 nan 8.180 nan 0.000 0.452 140 N N 0.666 119.589 118.700 0.371 0.000 2.491 140 N HA 0.178 4.917 4.740 -0.001 0.000 0.279 140 N C -0.166 175.619 175.510 0.459 0.000 1.236 140 N CA -0.575 52.685 53.050 0.350 0.000 0.982 140 N CB 0.185 38.884 38.487 0.354 0.000 1.194 140 N HN 0.535 nan 8.380 nan 0.000 0.582 141 W N -1.621 119.767 121.300 0.145 0.000 4.949 141 W HA -0.203 4.457 4.660 -0.000 0.000 0.380 141 W C -0.123 176.393 176.519 -0.004 0.000 1.446 141 W CA 0.691 58.066 57.345 0.050 0.000 0.869 141 W CB -1.561 28.017 29.460 0.196 0.000 2.591 141 W HN 0.528 nan 8.180 nan 0.000 1.398 142 S N 1.375 117.148 115.700 0.121 0.000 2.955 142 S HA 0.423 4.892 4.470 -0.001 0.000 0.294 142 S C 0.666 175.271 174.600 0.009 0.000 1.198 142 S CA -0.222 58.030 58.200 0.088 0.000 1.008 142 S CB 0.106 63.327 63.200 0.036 0.000 1.279 142 S HN 0.156 nan 8.310 nan 0.000 0.508 143 S N 3.156 118.909 115.700 0.089 0.000 2.546 143 S HA 0.349 4.819 4.470 -0.001 0.000 0.290 143 S C 1.449 176.106 174.600 0.095 0.000 1.290 143 S CA 0.446 58.688 58.200 0.071 0.000 1.069 143 S CB 0.434 63.820 63.200 0.310 0.000 0.846 143 S HN 1.312 nan 8.310 nan 0.000 0.495 144 G N 1.262 110.098 108.800 0.060 0.000 2.187 144 G HA2 -0.368 3.591 3.960 -0.001 0.000 0.261 144 G HA3 -0.368 3.591 3.960 -0.001 0.000 0.261 144 G C 1.020 175.997 174.900 0.128 0.000 1.000 144 G CA 0.437 45.627 45.100 0.149 0.000 0.718 144 G HN 1.213 nan 8.290 nan 0.000 0.519 145 C N -1.535 117.795 119.300 0.050 0.000 2.419 145 C HA 0.061 4.521 4.460 -0.001 0.000 0.281 145 C C 1.986 176.989 174.990 0.022 0.000 1.336 145 C CA 1.161 60.206 59.018 0.046 0.000 1.770 145 C CB -0.445 27.313 27.740 0.029 0.000 1.929 145 C HN 0.477 nan 8.230 nan 0.000 0.509 146 D N 0.070 120.435 120.400 -0.057 0.000 2.350 146 D HA -0.067 4.573 4.640 -0.001 0.000 0.216 146 D C 1.257 177.370 176.300 -0.312 0.000 0.968 146 D CA 1.052 54.938 54.000 -0.190 0.000 0.894 146 D CB -0.445 40.191 40.800 -0.273 0.000 0.909 146 D HN 0.735 nan 8.370 nan 0.000 0.520 147 H N -0.617 118.457 119.070 0.007 0.000 2.505 147 H HA 0.495 5.050 4.556 -0.000 0.000 0.286 147 H C 0.221 175.538 175.328 -0.019 0.000 1.072 147 H CA -0.096 55.949 56.048 -0.005 0.000 1.141 147 H CB 0.848 30.613 29.762 0.005 0.000 1.550 147 H HN -0.026 nan 8.280 nan 0.000 0.547 148 A N 0.782 123.645 122.820 0.071 0.000 2.380 148 A HA 0.449 4.768 4.320 -0.001 0.000 0.315 148 A C 0.757 178.366 177.584 0.042 0.000 1.101 148 A CA -0.461 51.612 52.037 0.060 0.000 0.771 148 A CB 1.115 20.159 19.000 0.073 0.000 1.287 148 A HN 0.197 nan 8.150 nan 0.000 0.436 149 S N -0.950 114.784 115.700 0.057 0.000 2.578 149 S HA 0.355 4.825 4.470 -0.001 0.000 0.231 149 S C -0.447 174.067 174.600 -0.142 0.000 0.994 149 S CA -0.280 57.897 58.200 -0.038 0.000 0.956 149 S CB -0.318 62.850 63.200 -0.053 0.000 0.870 149 S HN 0.635 nan 8.310 nan 0.000 0.494 150 W N -0.122 121.120 121.300 -0.097 0.000 3.062 150 W HA 0.707 5.367 4.660 -0.000 0.000 0.336 150 W C -0.401 175.986 176.519 -0.220 0.000 1.224 150 W CA -0.530 56.729 57.345 -0.144 0.000 1.159 150 W CB 1.511 30.762 29.460 -0.349 0.000 1.454 150 W HN -0.082 nan 8.180 nan 0.000 0.569 151 T N 1.099 115.604 114.554 -0.082 0.000 2.894 151 T HA 0.634 4.983 4.350 -0.001 0.000 0.309 151 T C -1.635 172.776 174.700 -0.481 0.000 1.208 151 T CA -0.589 61.276 62.100 -0.390 0.000 1.016 151 T CB 0.470 68.992 68.868 -0.577 0.000 1.192 151 T HN 0.071 nan 8.240 nan 0.000 0.491 152 F N 2.732 122.482 119.950 -0.333 0.000 2.385 152 F HA 0.641 5.168 4.527 -0.001 0.000 0.336 152 F C 0.469 176.024 175.800 -0.408 0.000 1.100 152 F CA -0.782 57.041 58.000 -0.296 0.000 1.116 152 F CB 1.396 40.298 39.000 -0.164 0.000 1.166 152 F HN 0.329 nan 8.300 nan 0.000 0.511 153 V N -0.247 119.551 119.914 -0.193 0.000 2.709 153 V HA 0.974 5.093 4.120 -0.001 0.000 0.308 153 V C -0.238 175.753 176.094 -0.172 0.000 1.062 153 V CA -0.946 60.941 62.300 -0.688 0.000 0.901 153 V CB 1.133 31.883 31.823 -1.788 0.000 1.003 153 V HN 0.936 nan 8.190 nan 0.000 0.425 154 G N 1.001 109.831 108.800 0.050 0.000 2.412 154 G HA2 0.884 4.843 3.960 -0.001 0.000 0.318 154 G HA3 0.884 4.843 3.960 -0.001 0.000 0.318 154 G C -0.039 175.049 174.900 0.313 0.000 1.146 154 G CA -0.288 44.954 45.100 0.235 0.000 0.882 154 G HN 1.805 nan 8.290 nan 0.000 0.501 155 G N 0.718 109.349 108.800 -0.281 0.000 2.316 155 G HA2 0.567 4.527 3.960 -0.001 0.000 0.296 155 G HA3 0.567 4.527 3.960 -0.001 0.000 0.296 155 G C -3.436 171.022 174.900 -0.737 0.000 1.399 155 G CA -0.696 44.200 45.100 -0.341 0.000 0.833 155 G HN 0.608 nan 8.290 nan 0.000 0.565 156 P HA 0.495 nan 4.420 nan 0.000 0.279 156 P C -0.235 177.053 177.300 -0.020 0.000 1.252 156 P CA -0.408 62.644 63.100 -0.081 0.000 0.811 156 P CB 1.647 33.444 31.700 0.161 0.000 1.035 157 V N 3.236 123.098 119.914 -0.085 0.000 2.432 157 V HA 0.178 4.298 4.120 -0.001 0.000 0.275 157 V C 0.500 176.587 176.094 -0.011 0.000 1.043 157 V CA -0.323 61.902 62.300 -0.125 0.000 0.925 157 V CB 0.572 32.192 31.823 -0.337 0.000 0.985 157 V HN 0.338 nan 8.190 nan 0.000 0.466 158 I N 5.426 126.009 120.570 0.022 0.000 2.339 158 I HA 0.518 4.688 4.170 -0.001 0.000 0.290 158 I C -0.076 176.066 176.117 0.042 0.000 0.994 158 I CA -0.521 60.800 61.300 0.035 0.000 1.191 158 I CB 1.251 39.270 38.000 0.032 0.000 1.343 158 I HN 0.637 nan 8.210 nan 0.000 0.458 159 K N 5.538 125.957 120.400 0.033 0.000 2.443 159 K HA 0.339 4.659 4.320 -0.001 0.000 0.252 159 K C -0.687 175.923 176.600 0.017 0.000 0.933 159 K CA -0.323 55.981 56.287 0.028 0.000 0.792 159 K CB 1.232 33.748 32.500 0.026 0.000 1.185 159 K HN 0.480 nan 8.250 nan 0.000 0.425 160 D N 3.156 123.564 120.400 0.013 0.000 2.751 160 D HA -0.189 4.451 4.640 -0.001 0.000 0.233 160 D C 0.551 176.857 176.300 0.010 0.000 1.149 160 D CA 1.958 55.963 54.000 0.008 0.000 0.682 160 D CB -1.204 39.599 40.800 0.004 0.000 1.068 160 D HN 1.094 nan 8.370 nan 0.000 0.429 161 G N -0.126 108.683 108.800 0.015 0.000 2.143 161 G HA2 -0.334 3.626 3.960 -0.001 0.000 0.249 161 G HA3 -0.334 3.626 3.960 -0.001 0.000 0.249 161 G C 0.231 175.143 174.900 0.020 0.000 0.981 161 G CA 0.640 45.750 45.100 0.016 0.000 0.665 161 G HN 0.837 nan 8.290 nan 0.000 0.528 162 R N -1.624 118.889 120.500 0.022 0.000 2.710 162 R HA 0.612 4.952 4.340 -0.001 0.000 0.270 162 R C -3.508 172.813 176.300 0.035 0.000 1.021 162 R CA -2.068 54.048 56.100 0.028 0.000 0.889 162 R CB 0.822 31.130 30.300 0.013 0.000 1.243 162 R HN 0.003 nan 8.270 nan 0.000 0.464 163 P HA -0.019 nan 4.420 nan 0.000 0.267 163 P C 0.480 177.801 177.300 0.036 0.000 1.205 163 P CA -0.227 62.915 63.100 0.070 0.000 0.765 163 P CB 0.883 32.666 31.700 0.137 0.000 0.828 164 V N -1.027 118.905 119.914 0.030 0.000 3.451 164 V HA 0.455 4.575 4.120 -0.001 0.000 0.288 164 V C 0.054 176.159 176.094 0.019 0.000 1.502 164 V CA 0.302 62.609 62.300 0.010 0.000 1.026 164 V CB 0.460 32.285 31.823 0.003 0.000 0.840 164 V HN 0.342 nan 8.190 nan 0.000 0.437 165 D N -0.885 119.540 120.400 0.042 0.000 2.692 165 D HA 0.528 5.168 4.640 -0.001 0.000 0.290 165 D C -2.057 174.328 176.300 0.142 0.000 1.281 165 D CA -0.276 53.772 54.000 0.081 0.000 0.804 165 D CB 2.640 43.475 40.800 0.058 0.000 1.331 165 D HN 0.075 nan 8.370 nan 0.000 0.432 166 F N 0.065 120.018 119.950 0.004 0.000 2.604 166 F HA 0.631 5.158 4.527 -0.001 0.000 0.316 166 F C -0.103 175.475 175.800 -0.370 0.000 1.136 166 F CA 0.350 58.270 58.000 -0.132 0.000 0.989 166 F CB 1.681 40.533 39.000 -0.246 0.000 1.258 166 F HN 0.498 nan 8.300 nan 0.000 0.451 167 G N 1.775 110.116 108.800 -0.765 0.000 2.450 167 G HA2 0.478 4.437 3.960 -0.001 0.000 0.273 167 G HA3 0.478 4.437 3.960 -0.001 0.000 0.273 167 G C -1.882 172.514 174.900 -0.841 0.000 1.221 167 G CA -0.666 43.821 45.100 -1.022 0.000 0.900 167 G HN 0.675 nan 8.290 nan 0.000 0.483 168 S N -0.357 114.866 115.700 -0.796 0.000 2.500 168 S HA 0.733 5.202 4.470 -0.001 0.000 0.301 168 S C -1.411 172.988 174.600 -0.335 0.000 1.092 168 S CA -0.388 57.620 58.200 -0.319 0.000 1.030 168 S CB 1.404 64.579 63.200 -0.042 0.000 1.031 168 S HN 0.411 nan 8.310 nan 0.000 0.483 169 F N 2.048 122.053 119.950 0.091 0.000 2.415 169 F HA 0.504 5.031 4.527 -0.000 0.000 0.348 169 F C -0.096 175.770 175.800 0.110 0.000 1.119 169 F CA -0.980 57.090 58.000 0.118 0.000 1.069 169 F CB 0.957 39.940 39.000 -0.028 0.000 1.124 169 F HN 0.350 nan 8.300 nan 0.000 0.472 170 L N 5.652 127.044 121.223 0.281 0.000 2.264 170 L HA 0.635 4.975 4.340 -0.001 0.000 0.289 170 L C -0.901 176.075 176.870 0.177 0.000 1.044 170 L CA -0.203 54.690 54.840 0.088 0.000 0.807 170 L CB 0.245 42.173 42.059 -0.219 0.000 1.192 170 L HN 0.489 nan 8.230 nan 0.000 0.425 171 I N 6.970 127.645 120.570 0.175 0.000 2.619 171 I HA 0.445 4.614 4.170 -0.001 0.000 0.292 171 I C -2.379 173.788 176.117 0.082 0.000 1.100 171 I CA -1.817 59.568 61.300 0.140 0.000 1.043 171 I CB 2.670 40.696 38.000 0.044 0.000 1.239 171 I HN 0.499 nan 8.210 nan 0.000 0.420 172 P HA 0.204 nan 4.420 nan 0.000 0.277 172 P C 0.141 177.145 177.300 -0.494 0.000 1.240 172 P CA -0.484 62.040 63.100 -0.961 0.000 0.798 172 P CB 1.264 32.147 31.700 -1.362 0.000 0.979 173 R N 2.323 122.439 120.500 -0.639 0.000 2.139 173 R HA -0.168 4.172 4.340 -0.001 0.000 0.243 173 R C 2.125 177.960 176.300 -0.776 0.000 1.145 173 R CA 2.542 58.117 56.100 -0.874 0.000 0.976 173 R CB -1.319 28.653 30.300 -0.546 0.000 0.866 173 R HN 0.576 nan 8.270 nan 0.000 0.449 174 S N -0.570 114.825 115.700 -0.508 0.000 2.442 174 S HA -0.123 4.347 4.470 -0.001 0.000 0.236 174 S C 1.305 175.736 174.600 -0.280 0.000 1.007 174 S CA 1.348 59.341 58.200 -0.345 0.000 0.965 174 S CB -0.146 62.897 63.200 -0.262 0.000 0.773 174 S HN 0.553 nan 8.310 nan 0.000 0.504 175 E N 0.026 120.059 120.200 -0.279 0.000 2.474 175 E HA 0.216 4.566 4.350 -0.001 0.000 0.195 175 E C -0.234 176.373 176.600 0.012 0.000 1.039 175 E CA -0.218 56.119 56.400 -0.105 0.000 0.881 175 E CB 0.324 29.998 29.700 -0.044 0.000 0.970 175 E HN 0.914 nan 8.360 nan 0.000 0.486 176 Y N -1.781 118.467 120.300 -0.086 0.000 2.665 176 Y HA 0.598 5.147 4.550 -0.001 0.000 0.336 176 Y C -0.613 175.263 175.900 -0.039 0.000 1.085 176 Y CA -1.515 56.559 58.100 -0.042 0.000 1.096 176 Y CB 0.956 39.396 38.460 -0.033 0.000 1.301 176 Y HN -0.320 nan 8.280 nan 0.000 0.493 177 E N 1.418 121.726 120.200 0.180 0.000 2.187 177 E HA 0.460 4.810 4.350 -0.001 0.000 0.268 177 E C -1.545 175.167 176.600 0.187 0.000 0.896 177 E CA -0.869 55.582 56.400 0.085 0.000 0.766 177 E CB 1.550 31.291 29.700 0.067 0.000 1.142 177 E HN 0.750 nan 8.360 nan 0.000 0.408 178 I N 4.576 125.217 120.570 0.119 0.000 2.301 178 I HA 0.175 4.345 4.170 -0.001 0.000 0.292 178 I C 0.313 176.477 176.117 0.078 0.000 1.046 178 I CA -0.313 61.060 61.300 0.122 0.000 1.282 178 I CB 0.818 38.868 38.000 0.083 0.000 1.409 178 I HN 0.255 nan 8.210 nan 0.000 0.484 179 K N 5.722 126.176 120.400 0.091 0.000 2.276 179 K HA 0.096 4.415 4.320 -0.001 0.000 0.285 179 K C -0.315 176.331 176.600 0.077 0.000 1.062 179 K CA -0.563 55.773 56.287 0.081 0.000 0.918 179 K CB 0.719 33.274 32.500 0.091 0.000 1.055 179 K HN 0.415 nan 8.250 nan 0.000 0.477 180 D N 4.792 125.236 120.400 0.072 0.000 2.374 180 D HA 0.029 4.668 4.640 -0.001 0.000 0.240 180 D C 0.318 176.689 176.300 0.119 0.000 1.229 180 D CA -0.322 53.715 54.000 0.063 0.000 0.895 180 D CB 0.774 41.603 40.800 0.048 0.000 1.046 180 D HN 0.330 nan 8.370 nan 0.000 0.498 181 V N 2.152 122.129 119.914 0.105 0.000 3.330 181 V HA 0.319 4.439 4.120 -0.001 0.000 0.309 181 V C 0.391 176.547 176.094 0.104 0.000 1.481 181 V CA -0.928 61.478 62.300 0.177 0.000 1.068 181 V CB -0.452 31.470 31.823 0.164 0.000 0.935 181 V HN 0.542 nan 8.190 nan 0.000 0.453 182 W N 2.398 123.471 121.300 -0.378 0.000 1.864 182 W HA 0.478 5.137 4.660 -0.001 0.000 0.425 182 W C -1.480 174.673 176.519 -0.610 0.000 0.791 182 W CA -0.453 56.633 57.345 -0.431 0.000 1.650 182 W CB 0.327 29.556 29.460 -0.384 0.000 1.791 182 W HN 0.409 nan 8.180 nan 0.000 0.266 183 Y N 3.549 123.627 120.300 -0.369 0.000 2.526 183 Y HA 0.307 4.857 4.550 -0.001 0.000 0.328 183 Y C 0.167 175.795 175.900 -0.453 0.000 0.995 183 Y CA -0.795 57.110 58.100 -0.325 0.000 1.304 183 Y CB 0.523 38.886 38.460 -0.162 0.000 1.096 183 Y HN 0.058 nan 8.280 nan 0.000 0.499 184 V N -0.690 118.923 119.914 -0.502 0.000 3.159 184 V HA 0.515 4.634 4.120 -0.001 0.000 0.308 184 V C 0.012 175.894 176.094 -0.353 0.000 1.190 184 V CA -0.877 61.082 62.300 -0.569 0.000 1.037 184 V CB 1.597 32.739 31.823 -1.136 0.000 1.060 184 V HN 0.318 nan 8.190 nan 0.000 0.437 185 V N 1.392 121.149 119.914 -0.261 0.000 2.667 185 V HA 0.441 4.560 4.120 -0.001 0.000 0.252 185 V C 0.894 176.892 176.094 -0.160 0.000 1.065 185 V CA 2.171 64.375 62.300 -0.159 0.000 1.083 185 V CB -0.089 31.668 31.823 -0.110 0.000 0.692 185 V HN 1.505 nan 8.190 nan 0.000 0.468 186 G N -2.068 106.611 108.800 -0.201 0.000 2.690 186 G HA2 0.509 4.468 3.960 -0.001 0.000 0.291 186 G HA3 0.509 4.468 3.960 -0.001 0.000 0.291 186 G C -0.463 174.344 174.900 -0.155 0.000 1.403 186 G CA -0.445 44.557 45.100 -0.164 0.000 0.864 186 G HN 0.336 nan 8.290 nan 0.000 0.480 187 L N -0.467 120.678 121.223 -0.130 0.000 3.634 187 L HA -0.233 4.106 4.340 -0.001 0.000 0.423 187 L C 2.171 179.106 176.870 0.107 0.000 1.253 187 L CA 0.124 54.908 54.840 -0.093 0.000 0.885 187 L CB -0.744 41.170 42.059 -0.242 0.000 1.789 187 L HN 0.729 nan 8.230 nan 0.000 0.904 188 R N 0.130 120.641 120.500 0.019 0.000 2.115 188 R HA -0.058 4.281 4.340 -0.001 0.000 0.230 188 R C 2.016 178.434 176.300 0.196 0.000 1.111 188 R CA 1.304 57.433 56.100 0.049 0.000 0.976 188 R CB -0.153 30.104 30.300 -0.072 0.000 0.870 188 R HN 0.564 nan 8.270 nan 0.000 0.445 189 G N 0.211 109.073 108.800 0.103 0.000 3.088 189 G HA2 -0.114 3.845 3.960 -0.001 0.000 0.212 189 G HA3 -0.114 3.845 3.960 -0.001 0.000 0.212 189 G C 1.171 176.113 174.900 0.071 0.000 1.173 189 G CA 0.498 45.646 45.100 0.079 0.000 0.779 189 G HN 0.381 nan 8.290 nan 0.000 0.540 190 T N -2.997 111.592 114.554 0.058 0.000 3.067 190 T HA 0.282 4.631 4.350 -0.001 0.000 0.257 190 T C 1.876 176.409 174.700 -0.278 0.000 1.105 190 T CA 0.861 62.929 62.100 -0.052 0.000 1.104 190 T CB -0.040 68.786 68.868 -0.070 0.000 0.925 190 T HN 1.079 nan 8.240 nan 0.000 0.498 191 G N 1.552 110.084 108.800 -0.447 0.000 2.366 191 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.299 191 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.299 191 G C 0.184 174.645 174.900 -0.732 0.000 1.020 191 G CA 0.263 45.081 45.100 -0.470 0.000 1.026 191 G HN 0.629 nan 8.290 nan 0.000 0.512 192 S N 0.206 114.924 115.700 -1.637 0.000 4.175 192 S HA 0.200 4.669 4.470 -0.001 0.000 0.193 192 S C 1.001 175.142 174.600 -0.765 0.000 1.373 192 S CA -0.078 57.345 58.200 -1.295 0.000 0.908 192 S CB -0.147 61.898 63.200 -1.926 0.000 1.547 192 S HN 0.710 nan 8.310 nan 0.000 0.440 193 N N 0.788 119.285 118.700 -0.338 0.000 2.364 193 N HA 0.265 5.005 4.740 -0.001 0.000 0.264 193 N C -0.004 175.516 175.510 0.017 0.000 1.263 193 N CA -0.117 52.881 53.050 -0.086 0.000 0.959 193 N CB 0.454 38.917 38.487 -0.041 0.000 1.204 193 N HN 0.113 nan 8.380 nan 0.000 0.550 194 T N 0.881 115.484 114.554 0.082 0.000 2.867 194 T HA 0.452 4.801 4.350 -0.001 0.000 0.282 194 T C -0.582 174.206 174.700 0.145 0.000 1.000 194 T CA -0.490 61.691 62.100 0.134 0.000 1.042 194 T CB 0.310 69.263 68.868 0.143 0.000 0.973 194 T HN 0.172 nan 8.240 nan 0.000 0.465 195 L N 3.252 124.584 121.223 0.181 0.000 2.298 195 L HA 0.612 4.952 4.340 -0.001 0.000 0.284 195 L C -0.598 176.420 176.870 0.246 0.000 1.013 195 L CA -1.061 53.876 54.840 0.161 0.000 0.824 195 L CB 1.433 43.455 42.059 -0.062 0.000 1.221 195 L HN 0.289 nan 8.230 nan 0.000 0.418 196 V N 4.346 124.398 119.914 0.231 0.000 2.370 196 V HA 0.471 4.591 4.120 -0.001 0.000 0.283 196 V C -0.005 176.222 176.094 0.223 0.000 1.023 196 V CA -0.586 61.838 62.300 0.206 0.000 0.857 196 V CB 2.029 33.933 31.823 0.136 0.000 0.985 196 V HN 0.459 nan 8.190 nan 0.000 0.443 197 V N 5.789 125.843 119.914 0.234 0.000 2.483 197 V HA 0.533 4.653 4.120 -0.001 0.000 0.297 197 V C -0.365 175.814 176.094 0.141 0.000 1.027 197 V CA -0.882 61.544 62.300 0.210 0.000 0.855 197 V CB 1.906 33.890 31.823 0.269 0.000 0.995 197 V HN 0.888 nan 8.190 nan 0.000 0.424 198 K N 3.249 123.705 120.400 0.095 0.000 2.545 198 K HA 0.464 4.783 4.320 -0.001 0.000 0.252 198 K C -1.077 175.552 176.600 0.050 0.000 0.948 198 K CA -0.832 55.491 56.287 0.060 0.000 0.827 198 K CB 1.812 34.340 32.500 0.046 0.000 1.128 198 K HN 0.593 nan 8.250 nan 0.000 0.429 199 D N 1.042 121.467 120.400 0.042 0.000 2.697 199 D HA -0.135 4.505 4.640 -0.001 0.000 0.238 199 D C -0.632 175.705 176.300 0.061 0.000 1.152 199 D CA 0.767 54.793 54.000 0.043 0.000 0.666 199 D CB -0.952 39.870 40.800 0.037 0.000 1.037 199 D HN 0.195 nan 8.370 nan 0.000 0.423 200 V N 1.480 121.428 119.914 0.056 0.000 2.383 200 V HA 0.258 4.378 4.120 -0.001 0.000 0.275 200 V C 0.551 176.697 176.094 0.086 0.000 1.036 200 V CA -0.868 61.473 62.300 0.068 0.000 0.889 200 V CB 1.128 32.976 31.823 0.042 0.000 0.985 200 V HN 0.172 nan 8.190 nan 0.000 0.459 201 F N 6.699 126.659 119.950 0.017 0.000 2.506 201 F HA 0.444 4.971 4.527 -0.000 0.000 0.371 201 F C -0.020 175.817 175.800 0.062 0.000 1.078 201 F CA -0.030 57.988 58.000 0.030 0.000 1.195 201 F CB 0.709 39.719 39.000 0.016 0.000 1.099 201 F HN 0.248 nan 8.300 nan 0.000 0.548 202 V N 8.997 128.472 119.914 -0.731 0.000 2.409 202 V HA 0.372 4.491 4.120 -0.001 0.000 0.291 202 V C -2.029 173.633 176.094 -0.720 0.000 1.020 202 V CA -1.795 60.233 62.300 -0.452 0.000 0.848 202 V CB 1.403 33.245 31.823 0.033 0.000 0.990 202 V HN 0.650 nan 8.190 nan 0.000 0.430 203 P HA 0.265 nan 4.420 nan 0.000 0.274 203 P C 0.570 177.773 177.300 -0.162 0.000 1.237 203 P CA -0.384 62.488 63.100 -0.380 0.000 0.793 203 P CB 1.161 32.798 31.700 -0.104 0.000 0.977 204 R N 0.546 121.022 120.500 -0.041 0.000 2.139 204 R HA -0.171 4.169 4.340 -0.001 0.000 0.243 204 R C 2.167 178.571 176.300 0.173 0.000 1.145 204 R CA 1.628 57.805 56.100 0.127 0.000 0.976 204 R CB -0.767 29.577 30.300 0.073 0.000 0.866 204 R HN 0.714 nan 8.270 nan 0.000 0.449 205 H N -0.648 118.507 119.070 0.142 0.000 2.555 205 H HA 0.071 4.627 4.556 -0.001 0.000 0.269 205 H C 0.767 176.209 175.328 0.189 0.000 0.988 205 H CA 0.444 56.566 56.048 0.124 0.000 1.178 205 H CB 0.029 29.845 29.762 0.091 0.000 1.373 205 H HN 0.076 nan 8.280 nan 0.000 0.588 206 R N -0.011 120.406 120.500 -0.140 0.000 2.609 206 R HA 0.162 4.501 4.340 -0.001 0.000 0.326 206 R C -1.028 175.468 176.300 0.328 0.000 1.090 206 R CA -0.338 55.829 56.100 0.112 0.000 1.072 206 R CB 0.198 30.473 30.300 -0.041 0.000 1.330 206 R HN 0.107 nan 8.270 nan 0.000 0.572 207 F N 0.938 120.900 119.950 0.020 0.000 2.540 207 F HA 0.484 5.011 4.527 -0.000 0.000 0.317 207 F C -1.522 173.983 175.800 -0.491 0.000 1.104 207 F CA -1.615 56.210 58.000 -0.292 0.000 0.913 207 F CB 1.432 40.144 39.000 -0.481 0.000 1.170 207 F HN -0.174 nan 8.300 nan 0.000 0.450 208 L N 5.226 125.512 121.223 -1.562 0.000 2.406 208 L HA 0.525 4.864 4.340 -0.001 0.000 0.272 208 L C -0.751 175.177 176.870 -1.570 0.000 0.980 208 L CA -0.197 53.730 54.840 -1.523 0.000 0.831 208 L CB 1.656 42.575 42.059 -1.901 0.000 1.253 208 L HN 0.631 nan 8.230 nan 0.000 0.406 209 S N 3.311 118.313 115.700 -1.164 0.000 2.564 209 S HA 0.204 4.674 4.470 -0.001 0.000 0.278 209 S C 0.950 175.336 174.600 -0.356 0.000 1.333 209 S CA -0.088 57.689 58.200 -0.705 0.000 1.048 209 S CB 0.396 63.439 63.200 -0.262 0.000 0.900 209 S HN 0.577 nan 8.310 nan 0.000 0.505 210 Y N 3.215 123.264 120.300 -0.418 0.000 2.274 210 Y HA -0.044 4.506 4.550 -0.000 0.000 0.290 210 Y C 2.306 178.040 175.900 -0.277 0.000 1.145 210 Y CA 1.216 59.072 58.100 -0.406 0.000 1.203 210 Y CB -0.617 37.670 38.460 -0.288 0.000 0.984 210 Y HN 0.740 nan 8.280 nan 0.000 0.533 211 K N 0.226 120.616 120.400 -0.017 0.000 2.002 211 K HA -0.170 4.149 4.320 -0.001 0.000 0.209 211 K C 2.296 178.840 176.600 -0.094 0.000 1.048 211 K CA 1.327 57.594 56.287 -0.033 0.000 0.930 211 K CB -0.200 32.296 32.500 -0.007 0.000 0.714 211 K HN 0.164 nan 8.250 nan 0.000 0.438 212 A N 1.548 124.288 122.820 -0.134 0.000 1.908 212 A HA -0.218 4.102 4.320 -0.001 0.000 0.218 212 A C 2.196 179.666 177.584 -0.190 0.000 1.181 212 A CA 1.893 53.837 52.037 -0.155 0.000 0.627 212 A CB -0.584 18.300 19.000 -0.192 0.000 0.818 212 A HN 0.565 nan 8.150 nan 0.000 0.445 213 M N -0.152 119.302 119.600 -0.243 0.000 2.065 213 M HA -0.200 4.279 4.480 -0.001 0.000 0.259 213 M C 1.491 177.645 176.300 -0.242 0.000 1.069 213 M CA 2.199 57.350 55.300 -0.247 0.000 1.110 213 M CB -0.303 32.095 32.600 -0.337 0.000 1.328 213 M HN 0.397 nan 8.290 nan 0.000 0.405 214 N N 0.392 118.956 118.700 -0.227 0.000 2.331 214 N HA -0.126 4.614 4.740 -0.001 0.000 0.180 214 N C 1.149 176.458 175.510 -0.335 0.000 1.019 214 N CA 1.136 54.049 53.050 -0.228 0.000 0.881 214 N CB -0.612 37.808 38.487 -0.112 0.000 0.972 214 N HN 0.403 nan 8.380 nan 0.000 0.435 215 D N 0.465 120.733 120.400 -0.220 0.000 2.309 215 D HA -0.116 4.523 4.640 -0.001 0.000 0.212 215 D C -0.017 176.237 176.300 -0.078 0.000 0.968 215 D CA 0.666 54.595 54.000 -0.118 0.000 0.882 215 D CB -0.095 40.672 40.800 -0.055 0.000 0.918 215 D HN 0.359 nan 8.370 nan 0.000 0.503 216 H N -1.640 117.434 119.070 0.006 0.000 2.899 216 H HA -0.143 4.413 4.556 -0.001 0.000 0.282 216 H C 0.851 176.173 175.328 -0.010 0.000 1.198 216 H CA 1.292 57.346 56.048 0.009 0.000 1.140 216 H CB -2.546 27.233 29.762 0.028 0.000 1.317 216 H HN 0.323 nan 8.280 nan 0.000 0.375 217 T N -3.028 111.531 114.554 0.009 0.000 3.129 217 T HA 0.606 4.955 4.350 -0.001 0.000 0.267 217 T C 1.007 175.671 174.700 -0.059 0.000 1.018 217 T CA 0.250 62.344 62.100 -0.010 0.000 0.903 217 T CB 0.467 69.327 68.868 -0.013 0.000 1.067 217 T HN 0.607 nan 8.240 nan 0.000 0.549 218 A N 0.854 123.617 122.820 -0.096 0.000 2.540 218 A HA 0.560 4.879 4.320 -0.001 0.000 0.239 218 A C 1.792 179.312 177.584 -0.107 0.000 1.061 218 A CA 0.169 52.113 52.037 -0.155 0.000 0.758 218 A CB -0.290 18.593 19.000 -0.195 0.000 0.991 218 A HN 0.491 nan 8.150 nan 0.000 0.502 219 G N 2.246 110.974 108.800 -0.119 0.000 2.442 219 G HA2 -0.057 3.902 3.960 -0.001 0.000 0.219 219 G HA3 -0.057 3.902 3.960 -0.001 0.000 0.219 219 G C 1.371 176.249 174.900 -0.037 0.000 1.141 219 G CA 1.185 46.249 45.100 -0.061 0.000 0.763 219 G HN 1.211 nan 8.290 nan 0.000 0.554 220 G N 0.748 109.516 108.800 -0.053 0.000 2.470 220 G HA2 -0.100 3.860 3.960 -0.001 0.000 0.220 220 G HA3 -0.100 3.860 3.960 -0.001 0.000 0.220 220 G C 1.694 176.570 174.900 -0.040 0.000 1.121 220 G CA 0.488 45.569 45.100 -0.032 0.000 0.766 220 G HN 0.451 nan 8.290 nan 0.000 0.553 221 L N 0.450 121.655 121.223 -0.030 0.000 2.265 221 L HA -0.028 4.311 4.340 -0.001 0.000 0.215 221 L C 3.234 180.117 176.870 0.021 0.000 1.117 221 L CA 0.715 55.563 54.840 0.013 0.000 0.782 221 L CB -0.257 41.824 42.059 0.037 0.000 0.914 221 L HN 0.296 nan 8.230 nan 0.000 0.441 222 A N -0.126 122.699 122.820 0.008 0.000 2.067 222 A HA -0.138 4.181 4.320 -0.001 0.000 0.219 222 A C 2.211 179.798 177.584 0.005 0.000 1.158 222 A CA 1.989 54.032 52.037 0.008 0.000 0.661 222 A CB -0.505 18.497 19.000 0.004 0.000 0.801 222 A HN 0.502 nan 8.150 nan 0.000 0.452 223 T N -4.367 110.188 114.554 0.002 0.000 2.975 223 T HA 0.180 4.530 4.350 -0.001 0.000 0.257 223 T C 0.118 174.809 174.700 -0.014 0.000 1.003 223 T CA -0.273 61.821 62.100 -0.011 0.000 0.932 223 T CB 0.041 68.902 68.868 -0.012 0.000 1.087 223 T HN 0.217 nan 8.240 nan 0.000 0.512 224 N N 2.398 121.097 118.700 -0.003 0.000 2.696 224 N HA 0.290 5.030 4.740 -0.001 0.000 0.246 224 N C 0.425 176.028 175.510 0.156 0.000 1.057 224 N CA -0.034 53.029 53.050 0.021 0.000 0.867 224 N CB 1.779 40.141 38.487 -0.210 0.000 1.141 224 N HN 0.415 nan 8.380 nan 0.000 0.517 225 S N -0.405 115.390 115.700 0.159 0.000 2.548 225 S HA 0.176 4.646 4.470 -0.001 0.000 0.215 225 S C 0.979 175.685 174.600 0.177 0.000 0.976 225 S CA -0.467 57.818 58.200 0.142 0.000 0.908 225 S CB 0.209 63.453 63.200 0.074 0.000 0.781 225 S HN 0.492 nan 8.310 nan 0.000 0.519 226 A N 3.505 126.477 122.820 0.253 0.000 2.531 226 A HA 0.394 4.713 4.320 -0.001 0.000 0.236 226 A C -0.583 177.062 177.584 0.102 0.000 1.062 226 A CA -1.037 51.091 52.037 0.150 0.000 0.760 226 A CB -0.003 19.061 19.000 0.107 0.000 0.995 226 A HN 0.344 nan 8.150 nan 0.000 0.501 227 P HA -0.147 nan 4.420 nan 0.000 0.219 227 P C 1.492 178.902 177.300 0.183 0.000 1.146 227 P CA 1.249 64.400 63.100 0.085 0.000 0.808 227 P CB -0.042 31.633 31.700 -0.042 0.000 0.779 228 V N -0.811 119.183 119.914 0.134 0.000 2.490 228 V HA -0.235 3.885 4.120 -0.001 0.000 0.250 228 V C 1.999 178.180 176.094 0.145 0.000 1.061 228 V CA 1.702 64.042 62.300 0.066 0.000 1.064 228 V CB -1.414 30.259 31.823 -0.250 0.000 0.670 228 V HN -0.041 nan 8.190 nan 0.000 0.461 229 Y N 0.740 121.251 120.300 0.353 0.000 2.574 229 Y HA 0.015 4.565 4.550 0.000 0.000 0.294 229 Y C 2.233 178.290 175.900 0.262 0.000 1.142 229 Y CA 0.770 59.000 58.100 0.216 0.000 1.314 229 Y CB -0.486 37.987 38.460 0.022 0.000 0.991 229 Y HN 0.324 nan 8.280 nan 0.000 0.555 230 K N -0.652 119.962 120.400 0.356 0.000 2.404 230 K HA 0.103 4.423 4.320 -0.001 0.000 0.194 230 K C 0.353 177.179 176.600 0.377 0.000 1.023 230 K CA -0.044 56.445 56.287 0.337 0.000 1.094 230 K CB 0.142 32.772 32.500 0.217 0.000 0.841 230 K HN 0.143 nan 8.250 nan 0.000 0.523 231 M N 2.485 122.355 119.600 0.451 0.000 2.248 231 M HA 0.112 4.592 4.480 -0.001 0.000 0.337 231 M C -2.250 174.267 176.300 0.362 0.000 1.121 231 M CA -2.100 53.398 55.300 0.331 0.000 1.155 231 M CB -0.264 32.444 32.600 0.179 0.000 1.514 231 M HN -0.126 nan 8.290 nan 0.000 0.452 232 P HA -0.041 nan 4.420 nan 0.000 0.275 232 P C 0.652 178.066 177.300 0.190 0.000 1.227 232 P CA -0.203 63.020 63.100 0.205 0.000 0.781 232 P CB 0.560 32.330 31.700 0.116 0.000 0.906 233 W N 4.184 125.537 121.300 0.089 0.000 2.321 233 W HA -0.155 4.504 4.660 -0.000 0.000 0.306 233 W C 1.547 178.028 176.519 -0.064 0.000 1.217 233 W CA 2.373 59.726 57.345 0.013 0.000 1.257 233 W CB -1.029 28.351 29.460 -0.133 0.000 1.145 233 W HN 0.505 nan 8.180 nan 0.000 0.509 234 G N -0.176 108.675 108.800 0.085 0.000 2.471 234 G HA2 -0.197 3.762 3.960 -0.001 0.000 0.219 234 G HA3 -0.197 3.762 3.960 -0.001 0.000 0.219 234 G C 1.374 176.184 174.900 -0.151 0.000 1.125 234 G CA 1.497 46.588 45.100 -0.016 0.000 0.775 234 G HN 0.325 nan 8.290 nan 0.000 0.548 235 T N 0.802 115.257 114.554 -0.164 0.000 2.953 235 T HA 0.079 4.429 4.350 -0.001 0.000 0.247 235 T C 2.526 177.027 174.700 -0.331 0.000 1.029 235 T CA 0.455 62.417 62.100 -0.229 0.000 1.144 235 T CB -0.074 68.692 68.868 -0.169 0.000 0.870 235 T HN 0.005 nan 8.240 nan 0.000 0.446 236 M N 0.951 120.325 119.600 -0.376 0.000 2.132 236 M HA -0.046 4.434 4.480 -0.001 0.000 0.263 236 M C 2.250 178.277 176.300 -0.454 0.000 1.065 236 M CA 1.627 56.646 55.300 -0.468 0.000 1.122 236 M CB -1.025 31.013 32.600 -0.937 0.000 1.365 236 M HN 0.321 nan 8.290 nan 0.000 0.411 237 H N 1.277 119.889 119.070 -0.764 0.000 2.276 237 H HA -0.028 4.527 4.556 -0.001 0.000 0.301 237 H C -0.913 174.143 175.328 -0.453 0.000 1.073 237 H CA 1.769 57.334 56.048 -0.805 0.000 1.311 237 H CB -1.440 27.419 29.762 -1.505 0.000 1.379 237 H HN 0.117 nan 8.280 nan 0.000 0.494 238 P HA -0.082 nan 4.420 nan 0.000 0.219 238 P C 1.272 178.317 177.300 -0.426 0.000 1.150 238 P CA 1.750 64.544 63.100 -0.510 0.000 0.814 238 P CB -0.066 31.411 31.700 -0.373 0.000 0.787 239 T N -0.467 113.793 114.554 -0.490 0.000 2.803 239 T HA -0.154 4.196 4.350 -0.001 0.000 0.269 239 T C 1.925 176.265 174.700 -0.601 0.000 1.052 239 T CA 2.030 63.724 62.100 -0.677 0.000 1.136 239 T CB -1.259 66.942 68.868 -1.113 0.000 0.864 239 T HN 0.246 nan 8.240 nan 0.000 0.467 240 T N 1.177 115.537 114.554 -0.324 0.000 2.737 240 T HA -0.132 4.217 4.350 -0.001 0.000 0.269 240 T C 1.697 176.305 174.700 -0.154 0.000 1.040 240 T CA 0.934 63.032 62.100 -0.005 0.000 1.142 240 T CB -0.265 68.621 68.868 0.029 0.000 0.861 240 T HN 0.132 nan 8.240 nan 0.000 0.456 241 I N 0.578 120.982 120.570 -0.275 0.000 2.429 241 I HA 0.105 4.274 4.170 -0.001 0.000 0.247 241 I C 2.753 178.828 176.117 -0.071 0.000 1.099 241 I CA 0.819 61.938 61.300 -0.301 0.000 1.422 241 I CB -1.317 36.546 38.000 -0.228 0.000 1.112 241 I HN 0.207 nan 8.210 nan 0.000 0.430 242 S N 1.264 116.898 115.700 -0.111 0.000 2.383 242 S HA -0.094 4.376 4.470 -0.001 0.000 0.227 242 S C 2.243 176.866 174.600 0.038 0.000 1.026 242 S CA 1.194 59.367 58.200 -0.045 0.000 0.981 242 S CB -0.361 62.762 63.200 -0.129 0.000 0.818 242 S HN 0.494 nan 8.310 nan 0.000 0.472 243 A N 2.690 125.513 122.820 0.006 0.000 1.865 243 A HA -0.066 4.254 4.320 -0.001 0.000 0.217 243 A C 0.185 177.904 177.584 0.225 0.000 1.191 243 A CA 1.629 53.797 52.037 0.219 0.000 0.623 243 A CB -1.765 17.396 19.000 0.268 0.000 0.826 243 A HN 0.473 nan 8.150 nan 0.000 0.444 244 P HA -0.077 nan 4.420 nan 0.000 0.221 244 P C 1.495 178.940 177.300 0.241 0.000 1.150 244 P CA 0.873 64.092 63.100 0.198 0.000 0.800 244 P CB -0.138 31.706 31.700 0.239 0.000 0.787 245 I N -0.373 120.350 120.570 0.255 0.000 2.179 245 I HA -0.197 3.973 4.170 -0.001 0.000 0.242 245 I C 2.543 178.761 176.117 0.167 0.000 1.088 245 I CA 1.196 62.625 61.300 0.215 0.000 1.357 245 I CB -0.760 37.350 38.000 0.185 0.000 1.051 245 I HN -0.201 nan 8.210 nan 0.000 0.409 246 V N 1.083 121.111 119.914 0.190 0.000 2.255 246 V HA -0.282 3.838 4.120 -0.001 0.000 0.247 246 V C 2.641 178.881 176.094 0.243 0.000 1.051 246 V CA 2.291 64.729 62.300 0.231 0.000 1.018 246 V CB -1.722 30.331 31.823 0.383 0.000 0.641 246 V HN 0.598 nan 8.190 nan 0.000 0.445 247 G N -0.548 108.349 108.800 0.160 0.000 2.469 247 G HA2 -0.326 3.634 3.960 -0.001 0.000 0.220 247 G HA3 -0.326 3.634 3.960 -0.001 0.000 0.220 247 G C 1.597 176.576 174.900 0.132 0.000 1.136 247 G CA 1.386 46.533 45.100 0.079 0.000 0.759 247 G HN 0.482 nan 8.290 nan 0.000 0.562 248 M N 0.659 120.363 119.600 0.173 0.000 2.279 248 M HA 0.022 4.502 4.480 -0.001 0.000 0.264 248 M C 2.925 179.256 176.300 0.051 0.000 1.062 248 M CA 1.221 56.652 55.300 0.219 0.000 1.099 248 M CB -0.104 32.666 32.600 0.283 0.000 1.394 248 M HN 0.326 nan 8.290 nan 0.000 0.426 249 A N -0.720 122.126 122.820 0.044 0.000 1.930 249 A HA -0.113 4.207 4.320 -0.001 0.000 0.215 249 A C 1.758 179.276 177.584 -0.110 0.000 1.176 249 A CA 1.048 53.061 52.037 -0.039 0.000 0.632 249 A CB -0.810 18.155 19.000 -0.059 0.000 0.819 249 A HN 0.435 nan 8.150 nan 0.000 0.445 250 Y N 0.313 120.535 120.300 -0.130 0.000 2.181 250 Y HA -0.128 4.422 4.550 -0.002 0.000 0.288 250 Y C 2.766 178.531 175.900 -0.225 0.000 1.146 250 Y CA 1.220 59.236 58.100 -0.140 0.000 1.164 250 Y CB -0.709 37.646 38.460 -0.175 0.000 0.982 250 Y HN 0.348 nan 8.280 nan 0.000 0.515 251 G N -0.499 108.101 108.800 -0.334 0.000 2.440 251 G HA2 -0.283 3.677 3.960 -0.001 0.000 0.218 251 G HA3 -0.283 3.677 3.960 -0.001 0.000 0.218 251 G C 1.896 176.138 174.900 -1.096 0.000 1.154 251 G CA 1.067 45.539 45.100 -1.047 0.000 0.767 251 G HN 0.483 nan 8.290 nan 0.000 0.552 252 A N -0.150 122.242 122.820 -0.714 0.000 1.898 252 A HA -0.017 4.303 4.320 -0.001 0.000 0.216 252 A C 2.207 179.766 177.584 -0.041 0.000 1.181 252 A CA 1.685 53.595 52.037 -0.213 0.000 0.620 252 A CB -0.715 18.295 19.000 0.017 0.000 0.819 252 A HN 0.437 nan 8.150 nan 0.000 0.442 253 Y N 0.664 120.881 120.300 -0.138 0.000 2.097 253 Y HA -0.189 4.361 4.550 0.000 0.000 0.282 253 Y C 2.728 178.638 175.900 0.017 0.000 1.152 253 Y CA 1.592 59.660 58.100 -0.052 0.000 1.136 253 Y CB -0.565 37.832 38.460 -0.106 0.000 0.975 253 Y HN 0.313 nan 8.280 nan 0.000 0.498 254 A N 0.163 122.988 122.820 0.007 0.000 1.933 254 A HA -0.138 4.182 4.320 -0.001 0.000 0.218 254 A C 2.392 179.948 177.584 -0.048 0.000 1.175 254 A CA 1.932 53.953 52.037 -0.027 0.000 0.628 254 A CB -1.483 17.523 19.000 0.012 0.000 0.814 254 A HN 0.598 nan 8.150 nan 0.000 0.444 255 A N -0.986 121.823 122.820 -0.018 0.000 1.969 255 A HA -0.132 4.188 4.320 -0.001 0.000 0.218 255 A C 1.973 179.595 177.584 0.064 0.000 1.169 255 A CA 2.008 54.086 52.037 0.068 0.000 0.635 255 A CB -0.765 18.335 19.000 0.168 0.000 0.810 255 A HN 0.838 nan 8.150 nan 0.000 0.445 256 H N -0.728 118.300 119.070 -0.071 0.000 2.363 256 H HA -0.007 4.549 4.556 -0.001 0.000 0.301 256 H C 1.728 176.982 175.328 -0.123 0.000 1.074 256 H CA 1.728 57.731 56.048 -0.075 0.000 1.354 256 H CB -0.118 29.567 29.762 -0.129 0.000 1.397 256 H HN 0.093 nan 8.280 nan 0.000 0.516 257 V N 0.735 120.475 119.914 -0.291 0.000 2.295 257 V HA -0.223 3.896 4.120 -0.001 0.000 0.246 257 V C 2.399 178.379 176.094 -0.191 0.000 1.049 257 V CA 2.246 64.367 62.300 -0.298 0.000 1.024 257 V CB -0.557 31.107 31.823 -0.265 0.000 0.648 257 V HN 0.447 nan 8.190 nan 0.000 0.447 258 E N -0.216 119.923 120.200 -0.101 0.000 2.118 258 E HA -0.284 4.066 4.350 -0.001 0.000 0.195 258 E C 2.100 178.683 176.600 -0.028 0.000 0.992 258 E CA 1.657 58.032 56.400 -0.042 0.000 0.804 258 E CB -0.287 29.419 29.700 0.009 0.000 0.741 258 E HN 0.815 nan 8.360 nan 0.000 0.458 259 H N -0.200 118.799 119.070 -0.117 0.000 2.524 259 H HA 0.045 4.601 4.556 -0.001 0.000 0.282 259 H C 0.605 175.854 175.328 -0.132 0.000 1.016 259 H CA 1.060 57.047 56.048 -0.102 0.000 1.270 259 H CB 0.134 29.848 29.762 -0.080 0.000 1.394 259 H HN 0.245 nan 8.280 nan 0.000 0.568 284 A N 0.566 123.395 122.820 0.015 0.000 1.845 284 A HA -0.094 4.226 4.320 -0.001 0.000 0.215 284 A C 1.117 178.702 177.584 0.003 0.000 1.195 284 A CA 2.261 54.305 52.037 0.012 0.000 0.616 284 A CB -0.500 18.504 19.000 0.007 0.000 0.832 284 A HN 0.672 nan 8.150 nan 0.000 0.443 285 E N -0.961 119.234 120.200 -0.009 0.000 2.812 285 E HA 0.503 4.852 4.350 -0.001 0.000 0.211 285 E C 1.141 177.709 176.600 -0.053 0.000 0.986 285 E CA 0.519 56.901 56.400 -0.031 0.000 1.119 285 E CB -0.226 29.458 29.700 -0.027 0.000 1.046 285 E HN 0.389 nan 8.360 nan 0.000 0.474 286 A N 1.909 124.704 122.820 -0.041 0.000 1.865 286 A HA -0.059 4.260 4.320 -0.001 0.000 0.217 286 A C 2.448 179.921 177.584 -0.184 0.000 1.191 286 A CA 2.209 54.208 52.037 -0.062 0.000 0.623 286 A CB -0.684 18.318 19.000 0.004 0.000 0.826 286 A HN 0.378 nan 8.150 nan 0.000 0.444 287 A N -0.057 122.592 122.820 -0.285 0.000 1.933 287 A HA -0.060 4.260 4.320 -0.001 0.000 0.218 287 A C 2.445 179.807 177.584 -0.370 0.000 1.175 287 A CA 2.353 54.031 52.037 -0.598 0.000 0.628 287 A CB -0.769 17.785 19.000 -0.744 0.000 0.814 287 A HN 1.008 nan 8.150 nan 0.000 0.444 288 S N -0.746 114.829 115.700 -0.208 0.000 2.478 288 S HA -0.046 4.423 4.470 -0.001 0.000 0.222 288 S C 1.201 175.736 174.600 -0.108 0.000 1.008 288 S CA 0.830 58.950 58.200 -0.134 0.000 0.928 288 S CB -0.211 62.942 63.200 -0.079 0.000 0.781 288 S HN 0.433 nan 8.310 nan 0.000 0.518 289 D N 2.193 122.526 120.400 -0.111 0.000 2.117 289 D HA 0.072 4.711 4.640 -0.001 0.000 0.198 289 D C 1.849 178.087 176.300 -0.103 0.000 0.982 289 D CA 0.896 54.845 54.000 -0.084 0.000 0.828 289 D CB -0.301 40.459 40.800 -0.067 0.000 0.967 289 D HN 0.425 nan 8.370 nan 0.000 0.464 290 I N 1.162 121.618 120.570 -0.190 0.000 2.179 290 I HA -0.235 3.934 4.170 -0.001 0.000 0.242 290 I C 1.819 177.818 176.117 -0.198 0.000 1.088 290 I CA 1.048 62.185 61.300 -0.271 0.000 1.357 290 I CB -0.153 37.534 38.000 -0.521 0.000 1.051 290 I HN -0.117 nan 8.210 nan 0.000 0.409 291 D N 1.207 121.495 120.400 -0.187 0.000 2.123 291 D HA -0.165 4.475 4.640 -0.001 0.000 0.196 291 D C 2.229 178.592 176.300 0.106 0.000 0.992 291 D CA 1.641 55.660 54.000 0.032 0.000 0.833 291 D CB -0.209 40.587 40.800 -0.007 0.000 0.954 291 D HN 0.358 nan 8.370 nan 0.000 0.455 292 A N 0.970 123.803 122.820 0.022 0.000 1.930 292 A HA 0.002 4.321 4.320 -0.001 0.000 0.217 292 A C 2.313 179.912 177.584 0.025 0.000 1.175 292 A CA 2.042 54.090 52.037 0.018 0.000 0.627 292 A CB -0.614 18.378 19.000 -0.013 0.000 0.815 292 A HN 0.234 nan 8.150 nan 0.000 0.443 293 A N -1.077 121.765 122.820 0.036 0.000 1.902 293 A HA -0.175 4.144 4.320 -0.001 0.000 0.217 293 A C 2.122 179.760 177.584 0.090 0.000 1.181 293 A CA 1.349 53.409 52.037 0.039 0.000 0.623 293 A CB -0.917 18.108 19.000 0.040 0.000 0.818 293 A HN 0.853 nan 8.150 nan 0.000 0.443 294 W N 0.937 122.250 121.300 0.022 0.000 2.354 294 W HA -0.199 4.460 4.660 -0.001 0.000 0.315 294 W C 2.299 178.831 176.519 0.022 0.000 1.206 294 W CA 1.909 59.291 57.345 0.063 0.000 1.290 294 W CB -0.360 29.218 29.460 0.198 0.000 1.152 294 W HN 0.328 nan 8.180 nan 0.000 0.489 295 R N 0.109 120.593 120.500 -0.027 0.000 2.096 295 R HA -0.279 4.061 4.340 -0.001 0.000 0.240 295 R C 2.438 178.602 176.300 -0.227 0.000 1.139 295 R CA 2.292 58.309 56.100 -0.140 0.000 0.952 295 R CB -0.996 29.297 30.300 -0.012 0.000 0.854 295 R HN 0.376 nan 8.270 nan 0.000 0.436 296 Q N 0.676 120.379 119.800 -0.161 0.000 2.020 296 Q HA -0.204 4.136 4.340 -0.001 0.000 0.202 296 Q C 2.142 177.996 176.000 -0.244 0.000 0.982 296 Q CA 1.490 57.197 55.803 -0.161 0.000 0.838 296 Q CB -0.083 28.592 28.738 -0.106 0.000 0.899 296 Q HN 0.225 nan 8.270 nan 0.000 0.423 297 L N 0.362 121.399 121.223 -0.311 0.000 2.017 297 L HA -0.159 4.181 4.340 -0.001 0.000 0.208 297 L C 2.212 178.771 176.870 -0.517 0.000 1.073 297 L CA 1.493 56.099 54.840 -0.390 0.000 0.745 297 L CB -0.544 41.282 42.059 -0.388 0.000 0.894 297 L HN 0.377 nan 8.230 nan 0.000 0.432 298 I N -0.380 119.720 120.570 -0.783 0.000 2.617 298 I HA -0.013 4.157 4.170 -0.001 0.000 0.256 298 I C 2.241 178.133 176.117 -0.376 0.000 1.167 298 I CA 1.138 62.008 61.300 -0.716 0.000 1.469 298 I CB -0.864 36.431 38.000 -1.176 0.000 1.098 298 I HN 0.268 nan 8.210 nan 0.000 0.436 299 G N 0.204 108.808 108.800 -0.327 0.000 2.440 299 G HA2 -0.320 3.640 3.960 -0.001 0.000 0.218 299 G HA3 -0.320 3.640 3.960 -0.001 0.000 0.218 299 G C 1.496 176.308 174.900 -0.147 0.000 1.154 299 G CA 1.193 46.179 45.100 -0.189 0.000 0.767 299 G HN 0.498 nan 8.290 nan 0.000 0.552 300 N N -0.172 118.423 118.700 -0.173 0.000 2.244 300 N HA -0.051 4.689 4.740 -0.001 0.000 0.183 300 N C 2.157 177.599 175.510 -0.113 0.000 1.016 300 N CA 0.824 53.790 53.050 -0.139 0.000 0.866 300 N CB -0.011 38.376 38.487 -0.167 0.000 0.980 300 N HN 0.200 nan 8.380 nan 0.000 0.430 301 V N 0.493 120.325 119.914 -0.138 0.000 2.261 301 V HA -0.223 3.897 4.120 -0.001 0.000 0.246 301 V C 2.179 178.278 176.094 0.009 0.000 1.047 301 V CA 1.624 63.884 62.300 -0.066 0.000 1.015 301 V CB -0.656 31.134 31.823 -0.054 0.000 0.642 301 V HN 0.273 nan 8.190 nan 0.000 0.446 302 S N 0.065 115.760 115.700 -0.008 0.000 2.374 302 S HA -0.251 4.218 4.470 -0.001 0.000 0.227 302 S C 1.732 176.363 174.600 0.051 0.000 1.037 302 S CA 1.830 60.057 58.200 0.046 0.000 1.024 302 S CB -0.499 62.702 63.200 0.003 0.000 0.861 302 S HN 0.636 nan 8.310 nan 0.000 0.456 303 D N 1.040 121.441 120.400 0.001 0.000 2.117 303 D HA -0.080 4.560 4.640 -0.001 0.000 0.197 303 D C 2.027 178.332 176.300 0.008 0.000 0.987 303 D CA 1.003 54.999 54.000 -0.006 0.000 0.829 303 D CB -0.327 40.454 40.800 -0.032 0.000 0.961 303 D HN 0.525 nan 8.370 nan 0.000 0.460 304 E N -0.597 119.616 120.200 0.022 0.000 2.047 304 E HA -0.178 4.171 4.350 -0.001 0.000 0.191 304 E C 1.960 178.610 176.600 0.083 0.000 0.987 304 E CA 0.532 56.956 56.400 0.040 0.000 0.799 304 E CB -0.175 29.549 29.700 0.040 0.000 0.752 304 E HN 0.281 nan 8.360 nan 0.000 0.449 305 Y N 1.252 121.542 120.300 -0.018 0.000 2.224 305 Y HA -0.185 4.364 4.550 -0.001 0.000 0.289 305 Y C 2.142 178.035 175.900 -0.012 0.000 1.146 305 Y CA 1.140 59.233 58.100 -0.012 0.000 1.182 305 Y CB -0.407 38.042 38.460 -0.017 0.000 0.983 305 Y HN -0.004 nan 8.280 nan 0.000 0.524 306 A N -0.034 122.761 122.820 -0.041 0.000 1.933 306 A HA -0.160 4.159 4.320 -0.001 0.000 0.218 306 A C 2.278 179.785 177.584 -0.128 0.000 1.175 306 A CA 1.817 53.792 52.037 -0.103 0.000 0.628 306 A CB -1.078 17.906 19.000 -0.026 0.000 0.814 306 A HN 0.525 nan 8.150 nan 0.000 0.444 307 L N -0.762 120.410 121.223 -0.084 0.000 2.056 307 L HA -0.149 4.190 4.340 -0.001 0.000 0.207 307 L C 2.526 179.333 176.870 -0.105 0.000 1.078 307 L CA 0.956 55.752 54.840 -0.073 0.000 0.749 307 L CB -0.483 41.554 42.059 -0.036 0.000 0.901 307 L HN 0.360 nan 8.230 nan 0.000 0.433 308 L N -0.494 120.648 121.223 -0.136 0.000 2.056 308 L HA -0.151 4.188 4.340 -0.001 0.000 0.207 308 L C 2.882 179.620 176.870 -0.219 0.000 1.078 308 L CA 1.023 55.780 54.840 -0.138 0.000 0.749 308 L CB -0.786 41.225 42.059 -0.079 0.000 0.901 308 L HN 0.227 nan 8.230 nan 0.000 0.433 309 A N 0.198 122.781 122.820 -0.395 0.000 2.032 309 A HA -0.187 4.133 4.320 -0.001 0.000 0.221 309 A C 2.285 179.763 177.584 -0.177 0.000 1.165 309 A CA 1.841 53.673 52.037 -0.342 0.000 0.645 309 A CB -0.576 18.152 19.000 -0.452 0.000 0.807 309 A HN 0.425 nan 8.150 nan 0.000 0.453 310 A N -1.996 120.739 122.820 -0.141 0.000 2.251 310 A HA 0.432 4.751 4.320 -0.001 0.000 0.209 310 A C 1.720 179.262 177.584 -0.070 0.000 1.187 310 A CA 1.088 53.072 52.037 -0.088 0.000 0.823 310 A CB -0.891 18.066 19.000 -0.072 0.000 0.846 310 A HN 1.903 nan 8.150 nan 0.000 0.486 311 G N -0.444 108.310 108.800 -0.077 0.000 2.143 311 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.248 311 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.248 311 G C 0.117 174.986 174.900 -0.052 0.000 0.991 311 G CA 0.706 45.772 45.100 -0.057 0.000 0.689 311 G HN 0.607 nan 8.290 nan 0.000 0.522 312 K N 0.083 120.449 120.400 -0.055 0.000 2.139 312 K HA 0.577 4.897 4.320 -0.001 0.000 0.243 312 K C 0.310 176.886 176.600 -0.039 0.000 0.983 312 K CA -0.738 55.524 56.287 -0.043 0.000 0.890 312 K CB 1.425 33.903 32.500 -0.037 0.000 1.090 312 K HN 0.300 nan 8.250 nan 0.000 0.445 313 E N 1.128 121.310 120.200 -0.029 0.000 2.343 313 E HA 0.165 4.515 4.350 -0.001 0.000 0.269 313 E C -0.503 176.102 176.600 0.009 0.000 1.047 313 E CA -0.367 56.023 56.400 -0.017 0.000 0.874 313 E CB 0.898 30.590 29.700 -0.013 0.000 1.033 313 E HN 0.294 nan 8.360 nan 0.000 0.409 314 I N 4.796 125.386 120.570 0.034 0.000 2.416 314 I HA 0.152 4.321 4.170 -0.001 0.000 0.288 314 I C -1.895 174.257 176.117 0.059 0.000 1.051 314 I CA -1.845 59.480 61.300 0.043 0.000 1.375 314 I CB 0.409 38.444 38.000 0.058 0.000 1.407 314 I HN 0.271 nan 8.210 nan 0.000 0.516 315 P HA 0.093 nan 4.420 nan 0.000 0.276 315 P C 0.487 177.840 177.300 0.088 0.000 1.244 315 P CA -0.420 62.725 63.100 0.075 0.000 0.801 315 P CB 0.674 32.407 31.700 0.055 0.000 1.006 316 F N 2.126 122.088 119.950 0.020 0.000 2.126 316 F HA -0.240 4.287 4.527 -0.001 0.000 0.299 316 F C 1.903 177.707 175.800 0.007 0.000 1.096 316 F CA 2.074 60.086 58.000 0.019 0.000 1.255 316 F CB -0.384 38.628 39.000 0.019 0.000 0.997 316 F HN 0.449 nan 8.300 nan 0.000 0.479 317 E N 0.122 120.311 120.200 -0.017 0.000 2.153 317 E HA -0.243 4.107 4.350 -0.001 0.000 0.194 317 E C 1.983 178.474 176.600 -0.181 0.000 0.988 317 E CA 1.558 57.894 56.400 -0.106 0.000 0.811 317 E CB -0.847 28.864 29.700 0.018 0.000 0.746 317 E HN 0.487 nan 8.360 nan 0.000 0.466 318 L N 1.130 122.272 121.223 -0.135 0.000 2.044 318 L HA 0.015 4.354 4.340 -0.001 0.000 0.205 318 L C 2.263 179.026 176.870 -0.179 0.000 1.075 318 L CA 1.656 56.422 54.840 -0.125 0.000 0.747 318 L CB -0.357 41.660 42.059 -0.070 0.000 0.903 318 L HN -0.073 nan 8.230 nan 0.000 0.435 319 R N -0.353 120.015 120.500 -0.219 0.000 2.091 319 R HA -0.117 4.223 4.340 -0.001 0.000 0.238 319 R C 2.300 178.404 176.300 -0.326 0.000 1.136 319 R CA 1.401 57.359 56.100 -0.236 0.000 0.959 319 R CB -0.753 29.428 30.300 -0.198 0.000 0.856 319 R HN 0.532 nan 8.270 nan 0.000 0.437 320 A N 1.318 123.815 122.820 -0.537 0.000 1.873 320 A HA -0.218 4.101 4.320 -0.001 0.000 0.218 320 A C 2.082 179.518 177.584 -0.246 0.000 1.193 320 A CA 1.489 53.249 52.037 -0.462 0.000 0.629 320 A CB -0.495 18.132 19.000 -0.621 0.000 0.826 320 A HN 0.226 nan 8.150 nan 0.000 0.447 321 R N -0.787 119.590 120.500 -0.205 0.000 2.103 321 R HA -0.183 4.156 4.340 -0.001 0.000 0.242 321 R C 2.468 178.679 176.300 -0.148 0.000 1.142 321 R CA 1.398 57.411 56.100 -0.144 0.000 0.960 321 R CB -0.538 29.688 30.300 -0.122 0.000 0.858 321 R HN 0.554 nan 8.270 nan 0.000 0.439 322 A N 0.974 123.695 122.820 -0.166 0.000 1.933 322 A HA -0.133 4.186 4.320 -0.001 0.000 0.218 322 A C 2.115 179.596 177.584 -0.171 0.000 1.175 322 A CA 0.967 52.902 52.037 -0.170 0.000 0.628 322 A CB -0.297 18.600 19.000 -0.172 0.000 0.814 322 A HN 0.139 nan 8.150 nan 0.000 0.444 323 R N 0.005 120.405 120.500 -0.166 0.000 2.073 323 R HA -0.155 4.185 4.340 -0.001 0.000 0.234 323 R C 2.417 178.641 176.300 -0.126 0.000 1.134 323 R CA 1.800 57.812 56.100 -0.147 0.000 0.952 323 R CB -0.475 29.746 30.300 -0.131 0.000 0.850 323 R HN 0.800 nan 8.270 nan 0.000 0.433 324 R N 0.491 120.922 120.500 -0.115 0.000 2.120 324 R HA -0.055 4.285 4.340 -0.001 0.000 0.234 324 R C 1.309 177.552 176.300 -0.094 0.000 1.123 324 R CA 1.707 57.752 56.100 -0.092 0.000 0.975 324 R CB -0.418 29.835 30.300 -0.078 0.000 0.866 324 R HN 0.033 nan 8.270 nan 0.000 0.446 325 D N 0.773 121.107 120.400 -0.111 0.000 2.264 325 D HA -0.107 4.533 4.640 -0.001 0.000 0.208 325 D C 1.830 178.059 176.300 -0.119 0.000 0.966 325 D CA 0.756 54.689 54.000 -0.112 0.000 0.864 325 D CB -0.060 40.663 40.800 -0.129 0.000 0.933 325 D HN 0.312 nan 8.370 nan 0.000 0.499 326 Q N 0.385 120.105 119.800 -0.134 0.000 2.030 326 Q HA -0.114 4.225 4.340 -0.001 0.000 0.204 326 Q C 2.614 178.555 176.000 -0.098 0.000 0.986 326 Q CA 1.325 57.046 55.803 -0.136 0.000 0.843 326 Q CB -0.876 27.767 28.738 -0.159 0.000 0.904 326 Q HN 0.428 nan 8.270 nan 0.000 0.420 327 V N -0.831 119.032 119.914 -0.086 0.000 2.407 327 V HA -0.210 3.909 4.120 -0.001 0.000 0.248 327 V C 2.277 178.341 176.094 -0.050 0.000 1.055 327 V CA 1.621 63.884 62.300 -0.062 0.000 1.049 327 V CB -0.698 31.093 31.823 -0.055 0.000 0.662 327 V HN 0.183 nan 8.190 nan 0.000 0.455 328 R N 1.242 121.708 120.500 -0.056 0.000 2.066 328 R HA 0.024 4.364 4.340 -0.001 0.000 0.232 328 R C 2.640 178.916 176.300 -0.040 0.000 1.131 328 R CA 1.566 57.638 56.100 -0.046 0.000 0.955 328 R CB -0.840 29.429 30.300 -0.051 0.000 0.851 328 R HN 0.608 nan 8.270 nan 0.000 0.432 329 A N 0.656 123.447 122.820 -0.048 0.000 1.877 329 A HA -0.150 4.169 4.320 -0.001 0.000 0.216 329 A C 2.247 179.825 177.584 -0.010 0.000 1.186 329 A CA 1.985 54.005 52.037 -0.029 0.000 0.620 329 A CB -0.851 18.123 19.000 -0.043 0.000 0.822 329 A HN 0.266 nan 8.150 nan 0.000 0.443 330 T N -0.457 114.086 114.554 -0.019 0.000 2.812 330 T HA 0.033 4.383 4.350 -0.001 0.000 0.264 330 T C 1.975 176.662 174.700 -0.021 0.000 1.042 330 T CA 1.259 63.353 62.100 -0.009 0.000 1.140 330 T CB -0.586 68.275 68.868 -0.013 0.000 0.870 330 T HN 0.584 nan 8.240 nan 0.000 0.445 331 G N 1.662 110.448 108.800 -0.023 0.000 2.446 331 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.217 331 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.217 331 G C 1.713 176.606 174.900 -0.010 0.000 1.168 331 G CA 0.622 45.713 45.100 -0.016 0.000 0.771 331 G HN 0.411 nan 8.290 nan 0.000 0.551 332 R N 0.269 120.761 120.500 -0.014 0.000 2.073 332 R HA -0.023 4.316 4.340 -0.001 0.000 0.234 332 R C 3.081 179.370 176.300 -0.018 0.000 1.134 332 R CA 1.471 57.562 56.100 -0.015 0.000 0.952 332 R CB -0.453 29.834 30.300 -0.021 0.000 0.850 332 R HN 0.307 nan 8.270 nan 0.000 0.433 333 S N 0.793 116.481 115.700 -0.020 0.000 2.353 333 S HA -0.150 4.320 4.470 -0.001 0.000 0.222 333 S C 1.947 176.531 174.600 -0.027 0.000 1.035 333 S CA 1.286 59.471 58.200 -0.025 0.000 1.025 333 S CB -0.190 63.010 63.200 0.001 0.000 0.902 333 S HN 0.143 nan 8.310 nan 0.000 0.440 334 I N 1.500 122.044 120.570 -0.045 0.000 2.252 334 I HA -0.151 4.018 4.170 -0.001 0.000 0.245 334 I C 2.428 178.553 176.117 0.014 0.000 1.102 334 I CA 0.998 62.243 61.300 -0.092 0.000 1.385 334 I CB -0.500 37.382 38.000 -0.197 0.000 1.064 334 I HN 0.243 nan 8.210 nan 0.000 0.414 335 A N -0.478 122.361 122.820 0.032 0.000 1.873 335 A HA -0.257 4.063 4.320 -0.001 0.000 0.218 335 A C 2.480 180.110 177.584 0.078 0.000 1.193 335 A CA 2.451 54.530 52.037 0.070 0.000 0.629 335 A CB -1.076 17.949 19.000 0.042 0.000 0.826 335 A HN 0.407 nan 8.150 nan 0.000 0.447 336 S N -0.177 115.546 115.700 0.038 0.000 2.359 336 S HA -0.157 4.313 4.470 -0.001 0.000 0.224 336 S C 1.809 176.452 174.600 0.072 0.000 1.035 336 S CA 1.592 59.809 58.200 0.029 0.000 1.018 336 S CB -0.571 62.616 63.200 -0.022 0.000 0.876 336 S HN 0.534 nan 8.310 nan 0.000 0.448 337 I N 1.709 122.334 120.570 0.092 0.000 2.208 337 I HA -0.233 3.937 4.170 -0.001 0.000 0.245 337 I C 2.084 178.390 176.117 0.314 0.000 1.097 337 I CA 1.202 62.608 61.300 0.177 0.000 1.363 337 I CB -0.533 37.559 38.000 0.154 0.000 1.051 337 I HN 0.185 nan 8.210 nan 0.000 0.413 338 D N 0.844 121.450 120.400 0.343 0.000 2.092 338 D HA -0.159 4.481 4.640 -0.001 0.000 0.193 338 D C 2.347 178.794 176.300 0.245 0.000 0.994 338 D CA 1.273 55.518 54.000 0.409 0.000 0.828 338 D CB -0.266 40.763 40.800 0.381 0.000 0.963 338 D HN 0.304 nan 8.370 nan 0.000 0.450 339 R N 0.247 120.833 120.500 0.144 0.000 2.083 339 R HA -0.076 4.264 4.340 -0.001 0.000 0.237 339 R C 2.661 178.981 176.300 0.034 0.000 1.137 339 R CA 0.740 56.879 56.100 0.066 0.000 0.951 339 R CB -0.642 29.676 30.300 0.031 0.000 0.851 339 R HN 0.242 nan 8.270 nan 0.000 0.434 340 L N -0.162 121.081 121.223 0.035 0.000 2.012 340 L HA -0.222 4.118 4.340 -0.001 0.000 0.210 340 L C 2.492 179.419 176.870 0.096 0.000 1.073 340 L CA 1.223 56.046 54.840 -0.027 0.000 0.748 340 L CB -0.556 41.496 42.059 -0.012 0.000 0.891 340 L HN 0.114 nan 8.230 nan 0.000 0.431 341 F N 1.109 121.045 119.950 -0.024 0.000 2.202 341 F HA -0.209 4.317 4.527 -0.001 0.000 0.301 341 F C 2.289 178.005 175.800 -0.141 0.000 1.082 341 F CA 1.601 59.531 58.000 -0.116 0.000 1.313 341 F CB -0.231 38.583 39.000 -0.311 0.000 1.024 341 F HN 0.093 nan 8.300 nan 0.000 0.495 342 E N -0.933 119.183 120.200 -0.141 0.000 2.478 342 E HA 0.181 4.531 4.350 -0.001 0.000 0.194 342 E C 0.981 177.504 176.600 -0.128 0.000 1.045 342 E CA 0.432 56.698 56.400 -0.223 0.000 0.868 342 E CB -0.005 29.632 29.700 -0.105 0.000 0.885 342 E HN 0.336 nan 8.360 nan 0.000 0.505 343 A N 0.170 122.960 122.820 -0.050 0.000 2.616 343 A HA 0.229 4.548 4.320 -0.001 0.000 0.294 343 A C 0.600 178.272 177.584 0.147 0.000 1.091 343 A CA -0.347 51.706 52.037 0.026 0.000 0.971 343 A CB 0.554 19.567 19.000 0.023 0.000 1.222 343 A HN -0.014 nan 8.150 nan 0.000 0.521 344 S N 0.397 116.150 115.700 0.088 0.000 2.651 344 S HA 0.519 4.988 4.470 -0.001 0.000 0.246 344 S C 0.612 175.235 174.600 0.037 0.000 1.039 344 S CA 0.279 58.563 58.200 0.141 0.000 1.013 344 S CB 0.177 63.457 63.200 0.133 0.000 0.861 344 S HN 1.825 nan 8.310 nan 0.000 0.485 345 G N 1.061 109.870 108.800 0.015 0.000 2.690 345 G HA2 0.080 4.040 3.960 -0.001 0.000 0.686 345 G HA3 0.080 4.040 3.960 -0.001 0.000 0.686 345 G C 0.464 175.317 174.900 -0.079 0.000 1.277 345 G CA -0.527 44.584 45.100 0.020 0.000 0.799 345 G HN 0.487 nan 8.290 nan 0.000 0.613 346 A N -0.139 122.645 122.820 -0.059 0.000 2.172 346 A HA 0.277 4.597 4.320 -0.001 0.000 0.216 346 A C 2.445 179.969 177.584 -0.100 0.000 1.154 346 A CA 2.661 54.643 52.037 -0.092 0.000 0.701 346 A CB -0.582 18.383 19.000 -0.059 0.000 0.789 346 A HN 2.301 nan 8.150 nan 0.000 0.465 347 T N -3.441 111.063 114.554 -0.083 0.000 3.129 347 T HA 0.369 4.718 4.350 -0.001 0.000 0.251 347 T C 1.631 176.249 174.700 -0.137 0.000 1.117 347 T CA 0.796 62.844 62.100 -0.087 0.000 1.034 347 T CB -0.075 68.767 68.868 -0.044 0.000 0.968 347 T HN 0.446 nan 8.240 nan 0.000 0.526 348 A N 1.789 124.491 122.820 -0.196 0.000 2.076 348 A HA 0.132 4.452 4.320 -0.001 0.000 0.220 348 A C 2.249 179.802 177.584 -0.051 0.000 1.160 348 A CA 0.925 52.853 52.037 -0.181 0.000 0.653 348 A CB -0.799 18.015 19.000 -0.310 0.000 0.801 348 A HN 0.592 nan 8.150 nan 0.000 0.455 349 L N -0.093 121.071 121.223 -0.099 0.000 2.395 349 L HA -0.020 4.319 4.340 -0.001 0.000 0.218 349 L C 1.584 178.470 176.870 0.027 0.000 1.130 349 L CA 0.515 55.352 54.840 -0.004 0.000 0.826 349 L CB -0.535 41.491 42.059 -0.054 0.000 0.941 349 L HN 0.494 nan 8.230 nan 0.000 0.451 350 S N 0.628 116.327 115.700 -0.002 0.000 2.552 350 S HA -0.044 4.426 4.470 -0.001 0.000 0.289 350 S C 1.252 175.867 174.600 0.025 0.000 1.304 350 S CA -0.479 57.725 58.200 0.005 0.000 1.063 350 S CB 0.561 63.755 63.200 -0.009 0.000 0.848 350 S HN 0.246 nan 8.310 nan 0.000 0.499 351 N N 2.900 121.614 118.700 0.023 0.000 2.430 351 N HA -0.076 4.664 4.740 -0.001 0.000 0.186 351 N C 0.881 176.401 175.510 0.017 0.000 1.032 351 N CA 0.853 53.917 53.050 0.024 0.000 0.893 351 N CB -0.142 38.355 38.487 0.016 0.000 0.957 351 N HN 0.645 nan 8.380 nan 0.000 0.442 352 E N -0.226 119.983 120.200 0.015 0.000 2.479 352 E HA 0.178 4.527 4.350 -0.001 0.000 0.193 352 E C 0.014 176.625 176.600 0.019 0.000 1.049 352 E CA -0.097 56.311 56.400 0.014 0.000 0.870 352 E CB 0.156 29.864 29.700 0.015 0.000 0.944 352 E HN 0.193 nan 8.360 nan 0.000 0.492 353 A N 2.234 125.066 122.820 0.020 0.000 2.269 353 A HA 0.391 4.711 4.320 -0.001 0.000 0.302 353 A C -1.677 175.945 177.584 0.064 0.000 1.266 353 A CA -1.338 50.712 52.037 0.021 0.000 0.894 353 A CB 0.663 19.659 19.000 -0.007 0.000 1.147 353 A HN -0.165 nan 8.150 nan 0.000 0.537 354 P HA -0.176 nan 4.420 nan 0.000 0.219 354 P C 1.305 178.761 177.300 0.259 0.000 1.146 354 P CA 0.888 64.075 63.100 0.145 0.000 0.808 354 P CB 0.134 31.980 31.700 0.244 0.000 0.779 355 I N 0.227 120.955 120.570 0.264 0.000 2.500 355 I HA -0.245 3.925 4.170 -0.001 0.000 0.252 355 I C 1.973 178.271 176.117 0.303 0.000 1.142 355 I CA 1.400 62.910 61.300 0.351 0.000 1.451 355 I CB -0.581 37.592 38.000 0.287 0.000 1.093 355 I HN -0.147 nan 8.210 nan 0.000 0.430 356 Q N 0.547 120.488 119.800 0.234 0.000 2.226 356 Q HA -0.228 4.111 4.340 -0.001 0.000 0.204 356 Q C 2.234 178.325 176.000 0.151 0.000 0.975 356 Q CA 1.837 57.732 55.803 0.153 0.000 0.866 356 Q CB -0.861 28.008 28.738 0.218 0.000 0.915 356 Q HN 0.538 nan 8.270 nan 0.000 0.440 357 R N -0.548 119.993 120.500 0.068 0.000 2.062 357 R HA -0.015 4.325 4.340 -0.001 0.000 0.226 357 R C 1.592 177.828 176.300 -0.107 0.000 1.125 357 R CA 1.044 57.099 56.100 -0.074 0.000 0.966 357 R CB -0.223 29.943 30.300 -0.225 0.000 0.861 357 R HN 0.307 nan 8.270 nan 0.000 0.433 358 F N -0.362 119.630 119.950 0.070 0.000 2.126 358 F HA -0.207 4.320 4.527 0.000 0.000 0.299 358 F C 2.151 177.979 175.800 0.047 0.000 1.096 358 F CA 1.518 59.554 58.000 0.060 0.000 1.255 358 F CB -0.832 38.219 39.000 0.085 0.000 0.997 358 F HN 0.231 nan 8.300 nan 0.000 0.479 359 W N 1.452 122.784 121.300 0.053 0.000 2.335 359 W HA -0.190 4.469 4.660 -0.001 0.000 0.311 359 W C 2.509 179.012 176.519 -0.026 0.000 1.213 359 W CA 1.914 59.202 57.345 -0.096 0.000 1.274 359 W CB -0.358 28.791 29.460 -0.518 0.000 1.148 359 W HN -0.177 nan 8.180 nan 0.000 0.498 360 R N -0.181 120.262 120.500 -0.095 0.000 2.092 360 R HA -0.127 4.213 4.340 -0.001 0.000 0.231 360 R C 1.730 177.904 176.300 -0.210 0.000 1.119 360 R CA 1.617 57.558 56.100 -0.266 0.000 0.970 360 R CB -0.576 29.673 30.300 -0.085 0.000 0.864 360 R HN 0.149 nan 8.270 nan 0.000 0.440 361 D N 0.494 120.816 120.400 -0.131 0.000 2.123 361 D HA -0.057 4.583 4.640 -0.001 0.000 0.200 361 D C 1.783 178.007 176.300 -0.125 0.000 0.976 361 D CA 1.325 55.249 54.000 -0.126 0.000 0.831 361 D CB -0.165 40.582 40.800 -0.087 0.000 0.974 361 D HN 0.190 nan 8.370 nan 0.000 0.469 362 A N 0.604 123.362 122.820 -0.103 0.000 1.898 362 A HA -0.197 4.123 4.320 -0.001 0.000 0.216 362 A C 1.961 179.390 177.584 -0.257 0.000 1.181 362 A CA 1.252 53.205 52.037 -0.139 0.000 0.620 362 A CB -0.743 18.169 19.000 -0.145 0.000 0.819 362 A HN 0.293 nan 8.150 nan 0.000 0.442 363 H N -0.471 118.421 119.070 -0.297 0.000 2.389 363 H HA -0.010 4.546 4.556 -0.000 0.000 0.299 363 H C 2.566 177.785 175.328 -0.182 0.000 1.081 363 H CA 1.336 57.202 56.048 -0.303 0.000 1.345 363 H CB -0.356 29.068 29.762 -0.564 0.000 1.393 363 H HN 0.525 nan 8.280 nan 0.000 0.520 364 A N 0.807 123.580 122.820 -0.077 0.000 1.908 364 A HA -0.127 4.193 4.320 -0.001 0.000 0.218 364 A C 2.832 180.421 177.584 0.008 0.000 1.181 364 A CA 1.657 53.683 52.037 -0.019 0.000 0.627 364 A CB -1.185 17.769 19.000 -0.076 0.000 0.818 364 A HN 0.465 nan 8.150 nan 0.000 0.445 365 G N -0.395 108.330 108.800 -0.125 0.000 2.459 365 G HA2 -0.319 3.641 3.960 -0.001 0.000 0.217 365 G HA3 -0.319 3.641 3.960 -0.001 0.000 0.217 365 G C 1.706 176.697 174.900 0.152 0.000 1.183 365 G CA 1.427 46.494 45.100 -0.054 0.000 0.776 365 G HN 0.513 nan 8.290 nan 0.000 0.552 366 R N 0.512 121.047 120.500 0.059 0.000 2.091 366 R HA -0.093 4.246 4.340 -0.001 0.000 0.238 366 R C 2.708 179.037 176.300 0.049 0.000 1.136 366 R CA 1.849 57.974 56.100 0.040 0.000 0.959 366 R CB -1.137 29.156 30.300 -0.012 0.000 0.856 366 R HN 0.409 nan 8.270 nan 0.000 0.437 367 V N 0.425 120.380 119.914 0.069 0.000 2.343 367 V HA -0.256 3.863 4.120 -0.001 0.000 0.247 367 V C 2.256 178.380 176.094 0.049 0.000 1.051 367 V CA 2.478 64.823 62.300 0.076 0.000 1.036 367 V CB -0.718 31.171 31.823 0.109 0.000 0.654 367 V HN 0.593 nan 8.190 nan 0.000 0.451 368 H N 0.492 119.514 119.070 -0.080 0.000 2.290 368 H HA -0.148 4.407 4.556 -0.001 0.000 0.298 368 H C 2.334 177.570 175.328 -0.153 0.000 1.087 368 H CA 2.113 57.978 56.048 -0.305 0.000 1.291 368 H CB -0.145 29.344 29.762 -0.454 0.000 1.369 368 H HN 0.566 nan 8.280 nan 0.000 0.492 369 A N 1.112 123.876 122.820 -0.093 0.000 1.908 369 A HA -0.158 4.161 4.320 -0.001 0.000 0.218 369 A C 2.599 180.090 177.584 -0.153 0.000 1.181 369 A CA 1.942 53.890 52.037 -0.149 0.000 0.627 369 A CB -1.035 17.941 19.000 -0.040 0.000 0.818 369 A HN 0.596 nan 8.150 nan 0.000 0.445 370 A N -0.459 122.305 122.820 -0.092 0.000 2.066 370 A HA -0.062 4.258 4.320 -0.001 0.000 0.218 370 A C 1.485 179.012 177.584 -0.094 0.000 1.157 370 A CA 1.404 53.396 52.037 -0.076 0.000 0.670 370 A CB -0.536 18.445 19.000 -0.032 0.000 0.804 370 A HN 0.611 nan 8.150 nan 0.000 0.453 371 N N 0.554 119.176 118.700 -0.128 0.000 2.313 371 N HA 0.049 4.789 4.740 -0.001 0.000 0.207 371 N C -0.358 175.045 175.510 -0.178 0.000 1.141 371 N CA -0.038 52.940 53.050 -0.121 0.000 0.830 371 N CB 0.247 38.690 38.487 -0.075 0.000 1.008 371 N HN 0.342 nan 8.380 nan 0.000 0.481 372 D N 0.976 121.242 120.400 -0.224 0.000 2.317 372 D HA 0.050 4.689 4.640 -0.001 0.000 0.252 372 D C -1.386 174.800 176.300 -0.191 0.000 1.174 372 D CA -1.859 52.007 54.000 -0.223 0.000 0.866 372 D CB 1.451 42.103 40.800 -0.245 0.000 1.127 372 D HN 0.106 nan 8.370 nan 0.000 0.467 373 P HA -0.111 nan 4.420 nan 0.000 0.222 373 P C 0.698 177.535 177.300 -0.772 0.000 1.147 373 P CA 0.823 63.701 63.100 -0.371 0.000 0.790 373 P CB 0.385 31.928 31.700 -0.262 0.000 0.780 374 E N 0.152 119.991 120.200 -0.603 0.000 2.338 374 E HA -0.117 4.232 4.350 -0.001 0.000 0.197 374 E C 2.050 178.509 176.600 -0.236 0.000 1.007 374 E CA 0.431 56.548 56.400 -0.471 0.000 0.849 374 E CB -0.276 29.395 29.700 -0.049 0.000 0.774 374 E HN 0.364 nan 8.360 nan 0.000 0.506 375 R N 0.456 120.826 120.500 -0.215 0.000 2.159 375 R HA -0.112 4.228 4.340 -0.001 0.000 0.237 375 R C 2.135 178.342 176.300 -0.155 0.000 1.131 375 R CA 1.205 57.216 56.100 -0.148 0.000 0.982 375 R CB -0.127 30.093 30.300 -0.133 0.000 0.868 375 R HN 0.086 nan 8.270 nan 0.000 0.453 376 A N -0.154 122.538 122.820 -0.213 0.000 1.956 376 A HA -0.020 4.300 4.320 -0.001 0.000 0.212 376 A C 1.429 178.868 177.584 -0.243 0.000 1.188 376 A CA 0.294 52.189 52.037 -0.236 0.000 0.675 376 A CB -0.238 18.639 19.000 -0.204 0.000 0.845 376 A HN 0.174 nan 8.150 nan 0.000 0.455 377 Y N 0.015 120.227 120.300 -0.146 0.000 2.241 377 Y HA -0.165 4.384 4.550 -0.001 0.000 0.286 377 Y C 2.547 178.440 175.900 -0.011 0.000 1.166 377 Y CA 0.529 58.630 58.100 0.002 0.000 1.203 377 Y CB -1.340 37.193 38.460 0.121 0.000 0.977 377 Y HN 0.112 nan 8.280 nan 0.000 0.529 378 V N 0.227 120.213 119.914 0.119 0.000 2.568 378 V HA -0.286 3.834 4.120 -0.001 0.000 0.253 378 V C 2.149 178.266 176.094 0.038 0.000 1.072 378 V CA 1.645 63.997 62.300 0.087 0.000 1.084 378 V CB -0.574 31.282 31.823 0.054 0.000 0.676 378 V HN 0.356 nan 8.190 nan 0.000 0.469 379 I N -1.785 118.744 120.570 -0.069 0.000 2.500 379 I HA -0.041 4.129 4.170 -0.001 0.000 0.252 379 I C 0.569 176.674 176.117 -0.021 0.000 1.142 379 I CA 0.164 61.408 61.300 -0.093 0.000 1.451 379 I CB -0.178 37.712 38.000 -0.184 0.000 1.093 379 I HN 0.123 nan 8.210 nan 0.000 0.430 380 F N 1.438 121.422 119.950 0.057 0.000 2.571 380 F HA 0.139 4.665 4.527 -0.000 0.000 0.384 380 F C 1.427 177.194 175.800 -0.054 0.000 1.058 380 F CA -0.372 57.633 58.000 0.008 0.000 1.200 380 F CB 0.202 39.214 39.000 0.020 0.000 1.077 380 F HN -0.119 nan 8.300 nan 0.000 0.558 381 G N 2.019 110.883 108.800 0.107 0.000 3.377 381 G HA2 0.047 4.006 3.960 -0.001 0.000 0.257 381 G HA3 0.047 4.006 3.960 -0.001 0.000 0.257 381 G C 0.362 175.140 174.900 -0.203 0.000 1.038 381 G CA -0.248 44.822 45.100 -0.049 0.000 0.809 381 G HN 0.628 nan 8.290 nan 0.000 0.526 382 N N 0.793 119.362 118.700 -0.219 0.000 2.451 382 N HA 0.163 4.903 4.740 -0.001 0.000 0.271 382 N C -0.099 175.262 175.510 -0.249 0.000 1.410 382 N CA -0.628 52.261 53.050 -0.269 0.000 0.884 382 N CB 0.319 38.733 38.487 -0.122 0.000 1.332 382 N HN 0.185 nan 8.380 nan 0.000 0.498 383 H N -1.126 117.880 119.070 -0.106 0.000 2.820 383 H HA -0.150 4.406 4.556 -0.001 0.000 0.295 383 H C -0.582 174.589 175.328 -0.261 0.000 1.187 383 H CA 0.635 56.602 56.048 -0.135 0.000 1.144 383 H CB -1.874 27.837 29.762 -0.087 0.000 1.354 383 H HN 0.462 nan 8.280 nan 0.000 0.395 384 E N 0.140 120.100 120.200 -0.399 0.000 2.529 384 E HA 0.069 4.419 4.350 -0.001 0.000 0.259 384 E C 0.572 176.815 176.600 -0.594 0.000 0.966 384 E CA 0.411 56.331 56.400 -0.800 0.000 0.937 384 E CB -0.117 28.728 29.700 -1.426 0.000 0.923 384 E HN 0.291 nan 8.360 nan 0.000 0.468 385 F N 1.742 121.538 119.950 -0.257 0.000 3.069 385 F HA -0.278 4.249 4.527 -0.001 0.000 0.285 385 F C 1.369 177.157 175.800 -0.021 0.000 0.827 385 F CA 0.867 58.792 58.000 -0.125 0.000 1.108 385 F CB -1.989 36.930 39.000 -0.135 0.000 1.252 385 F HN 0.738 nan 8.300 nan 0.000 0.483 386 G N -0.895 107.945 108.800 0.065 0.000 2.176 386 G HA2 -0.329 3.631 3.960 -0.001 0.000 0.253 386 G HA3 -0.329 3.631 3.960 -0.001 0.000 0.253 386 G C 0.290 175.247 174.900 0.094 0.000 0.979 386 G CA 0.035 45.193 45.100 0.098 0.000 0.641 386 G HN 0.530 nan 8.290 nan 0.000 0.530 387 L N 2.222 123.440 121.223 -0.008 0.000 2.464 387 L HA 0.387 4.726 4.340 -0.001 0.000 0.264 387 L C -1.037 175.874 176.870 0.068 0.000 1.199 387 L CA -1.679 53.110 54.840 -0.085 0.000 0.818 387 L CB 0.539 42.422 42.059 -0.293 0.000 1.102 387 L HN 0.031 nan 8.230 nan 0.000 0.473 388 P HA 0.242 nan 4.420 nan 0.000 0.277 388 P C -2.674 174.684 177.300 0.097 0.000 1.271 388 P CA -1.934 61.256 63.100 0.150 0.000 0.795 388 P CB -0.378 31.381 31.700 0.098 0.000 1.101 389 P HA 0.010 nan 4.420 nan 0.000 0.265 389 P C 1.338 178.667 177.300 0.049 0.000 1.193 389 P CA 0.555 63.638 63.100 -0.028 0.000 0.765 389 P CB -0.133 31.556 31.700 -0.019 0.000 0.823 390 G N 2.753 111.595 108.800 0.069 0.000 2.450 390 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.220 390 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.220 390 G C 1.062 176.040 174.900 0.129 0.000 1.130 390 G CA 0.490 45.664 45.100 0.123 0.000 0.760 390 G HN 0.386 nan 8.290 nan 0.000 0.557 391 D N 0.337 120.795 120.400 0.096 0.000 2.218 391 D HA -0.111 4.528 4.640 -0.001 0.000 0.204 391 D C 2.918 179.360 176.300 0.237 0.000 0.976 391 D CA 1.645 55.742 54.000 0.162 0.000 0.853 391 D CB -0.354 40.394 40.800 -0.087 0.000 0.939 391 D HN 0.496 nan 8.370 nan 0.000 0.481 392 T N -2.113 112.525 114.554 0.142 0.000 2.995 392 T HA -0.061 4.288 4.350 -0.001 0.000 0.269 392 T C 1.752 176.530 174.700 0.129 0.000 1.091 392 T CA 0.504 62.681 62.100 0.128 0.000 1.128 392 T CB -0.022 68.889 68.868 0.071 0.000 0.891 392 T HN -0.037 nan 8.240 nan 0.000 0.492 393 M N 1.133 120.820 119.600 0.146 0.000 2.506 393 M HA 0.273 4.752 4.480 -0.001 0.000 0.260 393 M C 0.994 177.388 176.300 0.156 0.000 1.104 393 M CA 0.052 55.450 55.300 0.162 0.000 1.112 393 M CB -0.623 32.095 32.600 0.197 0.000 1.401 393 M HN 0.144 nan 8.290 nan 0.000 0.473 394 V N 0.000 120.001 119.914 0.145 0.000 2.409 394 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 394 V CA 0.000 62.339 62.300 0.065 0.000 1.235 394 V CB 0.000 31.869 31.823 0.077 0.000 1.184 394 V HN 0.000 nan 8.190 nan 0.000 0.556