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 3m0m_1_D DATA FIRST_RESID 3 DATA SEQUENCE EFRIAQDVVA RENDRRASAL KEDYEALGAN LARRGVDIEA VTAKVEKFFV DATA SEQUENCE AVPSWGVGTG GTRFARFPGT GEPRGIFDKL DDCAVIQQLT RATPNVSLHI DATA SEQUENCE PWDKADPKEL KARGDALGLG FDAMNSNTFS DAPGQAHSYK YGSLSHTNAA DATA SEQUENCE TRAQAVEHNL ECIEIGKAIG SKALTVWIGD GSNFPGQSNF TRAFERYLSA DATA SEQUENCE MAEIYKGLPD DWKLFSEHKM YEPAFYSTVV QDWGTNYLIA QTLGPKAQCL DATA SEQUENCE VDLGHHAPNT NIEMIVARLI QFGKLGGFHF NDSKYGDDDL DAGAIEPYRL DATA SEQUENCE FLVFNELVDA EARGVKGFHP AHMIDQFHNV TDPIESLINS ANEIRRAYAQ DATA SEQUENCE ALLVDRAALS GYQEDNDALM ATETLKRAYR TDVEPILAEA RRRTGGAVDP DATA SEQUENCE VATYRASGYR ARVAAERPA 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.420 176.600 -0.299 0.000 1.382 3 E CA 0.000 56.349 56.400 -0.084 0.000 0.976 3 E CB 0.000 29.695 29.700 -0.008 0.000 0.812 4 F N 1.579 121.538 119.950 0.016 0.000 2.460 4 F HA 0.435 4.967 4.527 0.008 0.000 0.341 4 F C 1.368 177.186 175.800 0.031 0.000 1.130 4 F CA -1.061 56.946 58.000 0.011 0.000 0.962 4 F CB 1.494 40.498 39.000 0.005 0.000 1.171 4 F HN 0.376 nan 8.300 nan 0.000 0.436 5 R N 1.664 122.251 120.500 0.145 0.000 2.096 5 R HA 0.012 4.357 4.340 0.008 0.000 0.235 5 R C 0.368 176.769 176.300 0.168 0.000 1.127 5 R CA 1.014 57.203 56.100 0.148 0.000 0.968 5 R CB -0.095 30.216 30.300 0.019 0.000 0.861 5 R HN 0.343 nan 8.270 nan 0.000 0.440 6 I N 0.999 121.648 120.570 0.131 0.000 2.354 6 I HA 0.255 4.430 4.170 0.008 0.000 0.292 6 I C 0.211 176.394 176.117 0.110 0.000 0.989 6 I CA -1.784 59.581 61.300 0.109 0.000 1.188 6 I CB 1.055 39.090 38.000 0.059 0.000 1.342 6 I HN -0.079 nan 8.210 nan 0.000 0.457 7 A N 6.206 129.067 122.820 0.068 0.000 2.567 7 A HA 0.024 4.349 4.320 0.008 0.000 0.240 7 A C 1.265 178.816 177.584 -0.054 0.000 1.053 7 A CA 0.144 52.185 52.037 0.007 0.000 0.755 7 A CB 0.056 19.058 19.000 0.002 0.000 0.978 7 A HN 0.820 nan 8.150 nan 0.000 0.507 8 Q N 1.092 120.791 119.800 -0.169 0.000 2.226 8 Q HA -0.208 4.137 4.340 0.008 0.000 0.204 8 Q C 1.138 177.064 176.000 -0.124 0.000 0.975 8 Q CA 1.559 57.233 55.803 -0.215 0.000 0.866 8 Q CB -0.098 28.391 28.738 -0.415 0.000 0.915 8 Q HN 1.005 nan 8.270 nan 0.000 0.440 9 D N -0.021 120.321 120.400 -0.096 0.000 2.178 9 D HA -0.112 4.533 4.640 0.008 0.000 0.202 9 D C 1.780 178.055 176.300 -0.042 0.000 0.974 9 D CA 0.756 54.718 54.000 -0.064 0.000 0.841 9 D CB -0.424 40.345 40.800 -0.052 0.000 0.953 9 D HN 0.076 nan 8.370 nan 0.000 0.478 10 V N 0.619 120.513 119.914 -0.033 0.000 2.379 10 V HA -0.176 3.949 4.120 0.008 0.000 0.245 10 V C 2.849 178.934 176.094 -0.014 0.000 1.044 10 V CA 1.104 63.393 62.300 -0.017 0.000 1.036 10 V CB -0.277 31.544 31.823 -0.005 0.000 0.664 10 V HN 0.113 nan 8.190 nan 0.000 0.453 11 V N 0.527 120.430 119.914 -0.017 0.000 2.287 11 V HA -0.276 3.849 4.120 0.008 0.000 0.248 11 V C 2.730 178.812 176.094 -0.020 0.000 1.053 11 V CA 2.142 64.436 62.300 -0.011 0.000 1.027 11 V CB -1.188 30.630 31.823 -0.009 0.000 0.646 11 V HN 0.554 nan 8.190 nan 0.000 0.447 12 A N -0.104 122.696 122.820 -0.034 0.000 1.877 12 A HA -0.257 4.068 4.320 0.008 0.000 0.216 12 A C 2.437 180.006 177.584 -0.026 0.000 1.186 12 A CA 2.071 54.087 52.037 -0.034 0.000 0.620 12 A CB -0.602 18.371 19.000 -0.045 0.000 0.822 12 A HN 0.464 nan 8.150 nan 0.000 0.443 13 R N -0.487 119.998 120.500 -0.024 0.000 2.083 13 R HA -0.154 4.191 4.340 0.008 0.000 0.237 13 R C 1.673 177.965 176.300 -0.014 0.000 1.137 13 R CA 1.705 57.794 56.100 -0.019 0.000 0.951 13 R CB -0.224 30.066 30.300 -0.017 0.000 0.851 13 R HN 0.428 nan 8.270 nan 0.000 0.434 14 E N 0.174 120.368 120.200 -0.010 0.000 2.347 14 E HA -0.103 4.252 4.350 0.008 0.000 0.196 14 E C 1.360 177.956 176.600 -0.007 0.000 1.008 14 E CA 0.807 57.204 56.400 -0.005 0.000 0.852 14 E CB -0.233 29.468 29.700 0.002 0.000 0.783 14 E HN 0.531 nan 8.360 nan 0.000 0.505 15 N N 0.516 119.209 118.700 -0.012 0.000 2.251 15 N HA -0.087 4.658 4.740 0.008 0.000 0.181 15 N C 1.180 176.679 175.510 -0.017 0.000 1.019 15 N CA 0.565 53.606 53.050 -0.015 0.000 0.862 15 N CB 0.198 38.674 38.487 -0.019 0.000 0.992 15 N HN 0.036 nan 8.380 nan 0.000 0.429 16 D N 1.034 121.423 120.400 -0.018 0.000 2.144 16 D HA -0.158 4.487 4.640 0.008 0.000 0.199 16 D C 1.785 178.076 176.300 -0.014 0.000 0.984 16 D CA 0.765 54.754 54.000 -0.018 0.000 0.834 16 D CB -0.162 40.627 40.800 -0.018 0.000 0.955 16 D HN 0.211 nan 8.370 nan 0.000 0.465 17 R N 0.742 121.235 120.500 -0.012 0.000 2.159 17 R HA -0.061 4.284 4.340 0.008 0.000 0.237 17 R C 1.385 177.680 176.300 -0.008 0.000 1.131 17 R CA 1.050 57.144 56.100 -0.009 0.000 0.982 17 R CB 0.187 30.482 30.300 -0.007 0.000 0.868 17 R HN 0.105 nan 8.270 nan 0.000 0.453 18 R N -1.387 119.107 120.500 -0.009 0.000 2.437 18 R HA 0.244 4.589 4.340 0.008 0.000 0.257 18 R C 1.663 177.957 176.300 -0.011 0.000 0.927 18 R CA 0.353 56.448 56.100 -0.008 0.000 1.078 18 R CB 0.690 30.985 30.300 -0.007 0.000 1.161 18 R HN 0.094 nan 8.270 nan 0.000 0.529 19 A N 0.974 123.786 122.820 -0.015 0.000 1.908 19 A HA -0.215 4.110 4.320 0.008 0.000 0.218 19 A C 2.145 179.721 177.584 -0.014 0.000 1.181 19 A CA 2.071 54.096 52.037 -0.020 0.000 0.627 19 A CB -0.535 18.451 19.000 -0.023 0.000 0.818 19 A HN 0.267 nan 8.150 nan 0.000 0.445 20 S N -0.444 115.250 115.700 -0.009 0.000 2.353 20 S HA -0.086 4.389 4.470 0.008 0.000 0.222 20 S C 2.216 176.816 174.600 0.001 0.000 1.035 20 S CA 1.778 59.975 58.200 -0.005 0.000 1.025 20 S CB -0.541 62.656 63.200 -0.005 0.000 0.902 20 S HN 0.869 nan 8.310 nan 0.000 0.440 21 A N 1.304 124.123 122.820 -0.000 0.000 1.902 21 A HA -0.017 4.308 4.320 0.008 0.000 0.217 21 A C 2.172 179.763 177.584 0.012 0.000 1.181 21 A CA 1.709 53.748 52.037 0.003 0.000 0.623 21 A CB -0.927 18.073 19.000 -0.000 0.000 0.818 21 A HN 0.586 nan 8.150 nan 0.000 0.443 22 L N 0.014 121.243 121.223 0.010 0.000 2.083 22 L HA -0.129 4.216 4.340 0.008 0.000 0.209 22 L C 2.239 179.139 176.870 0.050 0.000 1.083 22 L CA 2.645 57.499 54.840 0.023 0.000 0.752 22 L CB -0.602 41.456 42.059 -0.003 0.000 0.899 22 L HN 0.465 nan 8.230 nan 0.000 0.433 23 K N -0.847 119.570 120.400 0.027 0.000 2.057 23 K HA -0.189 4.136 4.320 0.008 0.000 0.207 23 K C 1.960 178.603 176.600 0.073 0.000 1.049 23 K CA 1.539 57.853 56.287 0.045 0.000 0.931 23 K CB -0.040 32.470 32.500 0.016 0.000 0.714 23 K HN 0.343 nan 8.250 nan 0.000 0.440 24 E N 1.130 121.355 120.200 0.043 0.000 2.051 24 E HA -0.182 4.173 4.350 0.008 0.000 0.192 24 E C 1.798 178.419 176.600 0.035 0.000 0.991 24 E CA 1.209 57.627 56.400 0.031 0.000 0.799 24 E CB -0.272 29.436 29.700 0.013 0.000 0.748 24 E HN 0.415 nan 8.360 nan 0.000 0.449 25 D N -0.170 120.255 120.400 0.042 0.000 2.117 25 D HA -0.146 4.499 4.640 0.008 0.000 0.198 25 D C 1.922 178.250 176.300 0.047 0.000 0.982 25 D CA 0.752 54.770 54.000 0.030 0.000 0.828 25 D CB -0.405 40.411 40.800 0.027 0.000 0.967 25 D HN 0.205 nan 8.370 nan 0.000 0.464 26 Y N 1.917 122.200 120.300 -0.029 0.000 2.200 26 Y HA -0.140 4.414 4.550 0.008 0.000 0.290 26 Y C 2.133 178.017 175.900 -0.027 0.000 1.137 26 Y CA 1.548 59.631 58.100 -0.029 0.000 1.163 26 Y CB 0.097 38.542 38.460 -0.025 0.000 0.988 26 Y HN -0.040 nan 8.280 nan 0.000 0.518 27 E N -0.277 119.986 120.200 0.105 0.000 2.106 27 E HA -0.186 4.169 4.350 0.008 0.000 0.192 27 E C 2.338 178.908 176.600 -0.050 0.000 0.984 27 E CA 0.835 57.250 56.400 0.026 0.000 0.806 27 E CB -0.279 29.456 29.700 0.057 0.000 0.750 27 E HN 0.559 nan 8.360 nan 0.000 0.458 28 A N 1.465 124.260 122.820 -0.043 0.000 1.877 28 A HA -0.161 4.164 4.320 0.008 0.000 0.216 28 A C 2.185 179.712 177.584 -0.096 0.000 1.186 28 A CA 1.020 53.023 52.037 -0.057 0.000 0.620 28 A CB -0.529 18.446 19.000 -0.041 0.000 0.822 28 A HN 0.219 nan 8.150 nan 0.000 0.443 29 L N 0.228 121.371 121.223 -0.135 0.000 2.083 29 L HA -0.001 4.344 4.340 0.008 0.000 0.209 29 L C 2.349 179.089 176.870 -0.216 0.000 1.083 29 L CA 2.231 56.966 54.840 -0.175 0.000 0.752 29 L CB -1.073 40.860 42.059 -0.209 0.000 0.899 29 L HN 0.300 nan 8.230 nan 0.000 0.433 30 G N -1.060 107.569 108.800 -0.286 0.000 2.418 30 G HA2 -0.248 3.717 3.960 0.008 0.000 0.217 30 G HA3 -0.248 3.717 3.960 0.008 0.000 0.217 30 G C 1.584 176.400 174.900 -0.140 0.000 1.158 30 G CA 0.779 45.724 45.100 -0.259 0.000 0.771 30 G HN 0.623 nan 8.290 nan 0.000 0.545 31 A N 1.018 123.774 122.820 -0.105 0.000 1.930 31 A HA -0.083 4.242 4.320 0.008 0.000 0.217 31 A C 2.204 179.747 177.584 -0.068 0.000 1.175 31 A CA 1.807 53.802 52.037 -0.069 0.000 0.627 31 A CB -0.552 18.417 19.000 -0.052 0.000 0.815 31 A HN 0.450 nan 8.150 nan 0.000 0.443 32 N N 0.456 119.108 118.700 -0.080 0.000 2.084 32 N HA -0.118 4.627 4.740 0.008 0.000 0.190 32 N C 1.749 177.216 175.510 -0.072 0.000 1.030 32 N CA 1.601 54.608 53.050 -0.072 0.000 0.849 32 N CB -0.260 38.180 38.487 -0.079 0.000 1.012 32 N HN 0.494 nan 8.380 nan 0.000 0.423 33 L N 0.766 121.934 121.223 -0.092 0.000 2.141 33 L HA -0.078 4.267 4.340 0.008 0.000 0.209 33 L C 2.726 179.557 176.870 -0.065 0.000 1.094 33 L CA 1.055 55.845 54.840 -0.084 0.000 0.763 33 L CB -0.497 41.497 42.059 -0.109 0.000 0.908 33 L HN 0.191 nan 8.230 nan 0.000 0.437 34 A N 0.190 122.971 122.820 -0.064 0.000 1.902 34 A HA -0.196 4.129 4.320 0.008 0.000 0.217 34 A C 2.356 179.918 177.584 -0.036 0.000 1.181 34 A CA 1.332 53.341 52.037 -0.047 0.000 0.623 34 A CB -0.444 18.530 19.000 -0.044 0.000 0.818 34 A HN 0.318 nan 8.150 nan 0.000 0.443 35 R N -0.877 119.600 120.500 -0.038 0.000 2.189 35 R HA -0.023 4.322 4.340 0.008 0.000 0.223 35 R C 1.519 177.804 176.300 -0.026 0.000 1.092 35 R CA 1.155 57.237 56.100 -0.030 0.000 0.989 35 R CB -0.139 30.142 30.300 -0.031 0.000 0.876 35 R HN 0.431 nan 8.270 nan 0.000 0.457 36 R N -0.550 119.931 120.500 -0.031 0.000 2.359 36 R HA 0.115 4.460 4.340 0.008 0.000 0.231 36 R C 0.648 176.935 176.300 -0.022 0.000 0.913 36 R CA 0.438 56.524 56.100 -0.025 0.000 1.075 36 R CB 0.866 31.148 30.300 -0.030 0.000 1.087 36 R HN 0.282 nan 8.270 nan 0.000 0.515 37 G N 0.728 109.514 108.800 -0.024 0.000 2.176 37 G HA2 -0.244 3.721 3.960 0.008 0.000 0.252 37 G HA3 -0.244 3.721 3.960 0.008 0.000 0.252 37 G C -0.099 174.787 174.900 -0.025 0.000 1.024 37 G CA 0.149 45.236 45.100 -0.021 0.000 0.755 37 G HN 0.160 nan 8.290 nan 0.000 0.507 38 V N 0.226 120.120 119.914 -0.034 0.000 2.555 38 V HA 0.553 4.678 4.120 0.008 0.000 0.302 38 V C -0.351 175.716 176.094 -0.046 0.000 1.038 38 V CA -0.851 61.425 62.300 -0.039 0.000 0.887 38 V CB 2.029 33.823 31.823 -0.048 0.000 0.991 38 V HN 0.303 nan 8.190 nan 0.000 0.434 39 D N 3.330 123.707 120.400 -0.038 0.000 2.380 39 D HA 0.210 4.855 4.640 0.008 0.000 0.230 39 D C 0.958 177.232 176.300 -0.043 0.000 1.154 39 D CA -0.167 53.813 54.000 -0.034 0.000 0.859 39 D CB 1.196 41.986 40.800 -0.016 0.000 1.045 39 D HN 0.542 nan 8.370 nan 0.000 0.495 40 I N 3.342 123.868 120.570 -0.073 0.000 2.315 40 I HA -0.242 3.933 4.170 0.008 0.000 0.251 40 I C 1.502 177.613 176.117 -0.009 0.000 1.125 40 I CA 1.177 62.415 61.300 -0.103 0.000 1.392 40 I CB 0.367 38.209 38.000 -0.263 0.000 1.065 40 I HN 0.363 nan 8.210 nan 0.000 0.424 41 E N 0.985 121.205 120.200 0.034 0.000 2.110 41 E HA -0.206 4.149 4.350 0.008 0.000 0.193 41 E C 2.221 178.849 176.600 0.047 0.000 0.988 41 E CA 1.354 57.802 56.400 0.080 0.000 0.804 41 E CB -0.362 29.379 29.700 0.068 0.000 0.745 41 E HN 0.657 nan 8.360 nan 0.000 0.458 42 A N 0.809 123.640 122.820 0.019 0.000 1.930 42 A HA -0.111 4.214 4.320 0.008 0.000 0.217 42 A C 2.582 180.166 177.584 -0.000 0.000 1.175 42 A CA 1.285 53.328 52.037 0.010 0.000 0.627 42 A CB -0.462 18.537 19.000 -0.002 0.000 0.815 42 A HN 0.136 nan 8.150 nan 0.000 0.443 43 V N -0.427 119.476 119.914 -0.018 0.000 2.323 43 V HA -0.196 3.930 4.120 0.008 0.000 0.244 43 V C 2.704 178.791 176.094 -0.010 0.000 1.041 43 V CA 2.387 64.659 62.300 -0.046 0.000 1.025 43 V CB -1.391 30.386 31.823 -0.077 0.000 0.656 43 V HN 0.569 nan 8.190 nan 0.000 0.451 44 T N 0.757 115.333 114.554 0.038 0.000 2.720 44 T HA -0.196 4.159 4.350 0.008 0.000 0.268 44 T C 2.073 176.805 174.700 0.053 0.000 1.037 44 T CA 1.690 63.834 62.100 0.073 0.000 1.144 44 T CB -0.481 68.478 68.868 0.151 0.000 0.864 44 T HN 0.565 nan 8.240 nan 0.000 0.444 45 A N 1.620 124.469 122.820 0.047 0.000 1.933 45 A HA -0.137 4.188 4.320 0.008 0.000 0.218 45 A C 2.282 179.893 177.584 0.045 0.000 1.175 45 A CA 1.537 53.599 52.037 0.042 0.000 0.628 45 A CB -0.376 18.647 19.000 0.038 0.000 0.814 45 A HN 0.461 nan 8.150 nan 0.000 0.444 46 K N -0.646 119.787 120.400 0.055 0.000 2.116 46 K HA 0.025 4.350 4.320 0.008 0.000 0.203 46 K C 1.858 178.563 176.600 0.176 0.000 1.052 46 K CA 1.086 57.438 56.287 0.108 0.000 0.952 46 K CB -0.248 32.316 32.500 0.106 0.000 0.729 46 K HN 0.288 nan 8.250 nan 0.000 0.446 47 V N 2.923 122.916 119.914 0.132 0.000 2.343 47 V HA -0.248 3.877 4.120 0.008 0.000 0.247 47 V C 2.129 178.261 176.094 0.063 0.000 1.051 47 V CA 2.101 64.489 62.300 0.146 0.000 1.036 47 V CB -0.648 31.207 31.823 0.053 0.000 0.654 47 V HN 0.469 nan 8.190 nan 0.000 0.451 48 E N 0.292 120.509 120.200 0.030 0.000 2.472 48 E HA -0.184 4.171 4.350 0.008 0.000 0.200 48 E C 1.631 178.168 176.600 -0.104 0.000 1.046 48 E CA 0.824 57.231 56.400 0.011 0.000 0.871 48 E CB -0.192 29.532 29.700 0.041 0.000 0.806 48 E HN 0.550 nan 8.360 nan 0.000 0.533 49 K N 0.107 120.377 120.400 -0.216 0.000 2.358 49 K HA 0.135 4.460 4.320 0.008 0.000 0.200 49 K C -0.370 175.628 176.600 -1.005 0.000 1.030 49 K CA -0.366 55.600 56.287 -0.534 0.000 1.097 49 K CB 0.318 32.697 32.500 -0.201 0.000 0.862 49 K HN 0.041 nan 8.250 nan 0.000 0.534 50 F N 1.607 121.086 119.950 -0.785 0.000 2.424 50 F HA 0.277 4.806 4.527 0.003 0.000 0.356 50 F C -0.659 174.732 175.800 -0.681 0.000 1.110 50 F CA -0.729 56.822 58.000 -0.748 0.000 1.161 50 F CB 0.315 38.903 39.000 -0.688 0.000 1.115 50 F HN -0.232 nan 8.300 nan 0.000 0.507 51 F N 5.283 124.769 119.950 -0.773 0.000 2.546 51 F HA 0.668 5.205 4.527 0.018 0.000 0.320 51 F C -0.565 174.929 175.800 -0.511 0.000 1.076 51 F CA -1.432 56.302 58.000 -0.444 0.000 0.928 51 F CB 1.602 40.451 39.000 -0.251 0.000 1.189 51 F HN 0.221 nan 8.300 nan 0.000 0.465 52 V N 2.038 121.962 119.914 0.016 0.000 2.686 52 V HA 0.857 4.982 4.120 0.008 0.000 0.306 52 V C -0.709 175.430 176.094 0.075 0.000 1.065 52 V CA -0.798 61.557 62.300 0.093 0.000 0.894 52 V CB 1.548 33.492 31.823 0.201 0.000 1.004 52 V HN 1.040 nan 8.190 nan 0.000 0.424 53 A N 5.727 128.594 122.820 0.079 0.000 2.425 53 A HA 0.625 4.950 4.320 0.008 0.000 0.249 53 A C -0.023 177.533 177.584 -0.046 0.000 1.084 53 A CA 0.190 52.229 52.037 0.004 0.000 0.781 53 A CB 0.623 19.636 19.000 0.021 0.000 1.019 53 A HN 1.825 nan 8.150 nan 0.000 0.490 54 V N 0.973 120.822 119.914 -0.109 0.000 2.439 54 V HA 0.626 4.751 4.120 0.008 0.000 0.282 54 V C -2.466 173.447 176.094 -0.302 0.000 1.039 54 V CA -2.312 59.883 62.300 -0.176 0.000 0.913 54 V CB 1.243 32.974 31.823 -0.152 0.000 0.983 54 V HN 0.777 nan 8.190 nan 0.000 0.460 55 P HA 0.207 nan 4.420 nan 0.000 0.286 55 P C 0.871 177.751 177.300 -0.699 0.000 1.269 55 P CA -0.053 62.401 63.100 -1.077 0.000 0.787 55 P CB 1.788 32.320 31.700 -1.947 0.000 0.920 56 S N 3.051 118.534 115.700 -0.362 0.000 2.383 56 S HA -0.190 4.285 4.470 0.008 0.000 0.229 56 S C 1.553 176.196 174.600 0.072 0.000 1.030 56 S CA 0.852 59.047 58.200 -0.008 0.000 1.002 56 S CB -1.502 61.833 63.200 0.225 0.000 0.829 56 S HN 0.693 nan 8.310 nan 0.000 0.467 57 W N 1.852 123.236 121.300 0.140 0.000 2.825 57 W HA 0.500 5.165 4.660 0.008 0.000 0.243 57 W C 1.696 178.177 176.519 -0.062 0.000 1.293 57 W CA -0.098 57.292 57.345 0.076 0.000 1.403 57 W CB -0.727 28.856 29.460 0.204 0.000 1.134 57 W HN 0.237 nan 8.180 nan 0.000 0.666 58 G N 0.558 109.172 108.800 -0.311 0.000 2.986 58 G HA2 0.020 3.985 3.960 0.008 0.000 0.213 58 G HA3 0.020 3.985 3.960 0.008 0.000 0.213 58 G C 1.116 176.078 174.900 0.103 0.000 1.156 58 G CA 0.555 45.578 45.100 -0.128 0.000 0.763 58 G HN 0.230 nan 8.290 nan 0.000 0.547 59 V N 0.867 120.794 119.914 0.023 0.000 2.591 59 V HA 0.170 4.295 4.120 0.008 0.000 0.249 59 V C 1.866 178.015 176.094 0.092 0.000 1.053 59 V CA 1.234 63.557 62.300 0.038 0.000 1.068 59 V CB -0.425 31.413 31.823 0.025 0.000 0.689 59 V HN 0.322 nan 8.190 nan 0.000 0.462 60 G N -0.595 108.277 108.800 0.121 0.000 2.491 60 G HA2 0.445 4.410 3.960 0.008 0.000 0.327 60 G HA3 0.445 4.410 3.960 0.008 0.000 0.327 60 G C -0.392 174.608 174.900 0.166 0.000 1.189 60 G CA -0.263 44.912 45.100 0.125 0.000 0.956 60 G HN 0.139 nan 8.290 nan 0.000 0.491 61 T N 0.268 114.913 114.554 0.151 0.000 2.901 61 T HA 0.465 4.820 4.350 0.008 0.000 0.301 61 T C 0.941 175.745 174.700 0.174 0.000 1.012 61 T CA 0.489 62.695 62.100 0.177 0.000 1.135 61 T CB 1.122 70.082 68.868 0.153 0.000 0.936 61 T HN 0.714 nan 8.240 nan 0.000 0.539 62 G N 0.918 109.852 108.800 0.223 0.000 2.537 62 G HA2 0.717 4.682 3.960 0.008 0.000 0.297 62 G HA3 0.717 4.682 3.960 0.008 0.000 0.297 62 G C -0.128 174.810 174.900 0.063 0.000 1.310 62 G CA -0.507 44.708 45.100 0.191 0.000 1.027 62 G HN 0.965 nan 8.290 nan 0.000 0.505 63 G N -1.895 106.865 108.800 -0.067 0.000 2.708 63 G HA2 0.681 4.646 3.960 0.008 0.000 0.289 63 G HA3 0.681 4.646 3.960 0.008 0.000 0.289 63 G C -0.335 174.499 174.900 -0.110 0.000 1.416 63 G CA 0.315 45.373 45.100 -0.070 0.000 0.829 63 G HN 1.029 nan 8.290 nan 0.000 0.480 64 T N -2.755 111.774 114.554 -0.041 0.000 2.889 64 T HA 0.417 4.772 4.350 0.008 0.000 0.278 64 T C 1.460 176.121 174.700 -0.065 0.000 0.995 64 T CA -0.294 61.798 62.100 -0.014 0.000 0.966 64 T CB 1.527 70.474 68.868 0.132 0.000 1.237 64 T HN 0.758 nan 8.240 nan 0.000 0.591 65 R N -0.734 119.696 120.500 -0.116 0.000 2.316 65 R HA 0.155 4.500 4.340 0.008 0.000 0.202 65 R C 1.049 177.133 176.300 -0.360 0.000 1.029 65 R CA 0.907 56.853 56.100 -0.256 0.000 1.018 65 R CB -0.611 29.484 30.300 -0.341 0.000 0.888 65 R HN 0.506 nan 8.270 nan 0.000 0.471 66 F N 0.811 120.744 119.950 -0.029 0.000 2.374 66 F HA 0.424 4.955 4.527 0.008 0.000 0.291 66 F C 1.072 176.822 175.800 -0.084 0.000 1.084 66 F CA 0.553 58.535 58.000 -0.030 0.000 1.413 66 F CB 0.474 39.477 39.000 0.005 0.000 1.099 66 F HN 0.210 nan 8.300 nan 0.000 0.534 67 A N -0.386 122.446 122.820 0.019 0.000 2.544 67 A HA 0.659 4.984 4.320 0.008 0.000 0.291 67 A C -1.277 176.082 177.584 -0.374 0.000 1.055 67 A CA -0.827 51.061 52.037 -0.249 0.000 0.651 67 A CB 1.055 19.798 19.000 -0.429 0.000 1.296 67 A HN 0.049 nan 8.150 nan 0.000 0.431 68 R N 0.109 120.280 120.500 -0.549 0.000 2.575 68 R HA 0.701 5.046 4.340 0.008 0.000 0.293 68 R C -2.165 173.824 176.300 -0.519 0.000 0.983 68 R CA -0.482 55.392 56.100 -0.375 0.000 0.887 68 R CB 0.938 31.132 30.300 -0.177 0.000 1.184 68 R HN 0.577 nan 8.270 nan 0.000 0.445 69 F N 5.587 125.565 119.950 0.047 0.000 2.453 69 F HA 0.351 4.883 4.527 0.008 0.000 0.358 69 F C -1.678 174.153 175.800 0.052 0.000 1.129 69 F CA -2.059 55.969 58.000 0.047 0.000 1.200 69 F CB 1.122 40.151 39.000 0.049 0.000 1.431 69 F HN 0.304 nan 8.300 nan 0.000 0.503 70 P HA 0.187 nan 4.420 nan 0.000 0.269 70 P C 0.336 177.715 177.300 0.131 0.000 1.209 70 P CA 0.102 63.278 63.100 0.126 0.000 0.776 70 P CB 1.436 33.184 31.700 0.079 0.000 0.876 71 G N 1.165 110.034 108.800 0.115 0.000 2.606 71 G HA2 0.535 4.500 3.960 0.008 0.000 0.262 71 G HA3 0.535 4.500 3.960 0.008 0.000 0.262 71 G C -0.289 174.659 174.900 0.080 0.000 1.394 71 G CA -0.375 44.785 45.100 0.100 0.000 1.044 71 G HN 0.665 nan 8.290 nan 0.000 0.553 72 T N -3.573 111.022 114.554 0.069 0.000 2.899 72 T HA 0.457 4.812 4.350 0.008 0.000 0.284 72 T C 1.201 175.930 174.700 0.050 0.000 1.004 72 T CA 0.718 62.848 62.100 0.051 0.000 1.043 72 T CB 1.074 69.963 68.868 0.035 0.000 1.013 72 T HN 2.166 nan 8.240 nan 0.000 0.518 73 G N 1.269 110.088 108.800 0.032 0.000 2.305 73 G HA2 -0.199 3.766 3.960 0.008 0.000 0.287 73 G HA3 -0.199 3.766 3.960 0.008 0.000 0.287 73 G C -0.041 174.889 174.900 0.051 0.000 1.036 73 G CA -0.096 45.017 45.100 0.023 0.000 0.887 73 G HN 0.887 nan 8.290 nan 0.000 0.505 74 E N 0.872 121.108 120.200 0.059 0.000 2.414 74 E HA 0.164 4.519 4.350 0.008 0.000 0.263 74 E C -1.649 174.994 176.600 0.071 0.000 1.000 74 E CA -1.320 55.123 56.400 0.072 0.000 0.914 74 E CB 0.677 30.416 29.700 0.066 0.000 0.948 74 E HN 0.352 nan 8.360 nan 0.000 0.444 75 P HA 0.072 nan 4.420 nan 0.000 0.268 75 P C 0.105 177.455 177.300 0.084 0.000 1.204 75 P CA 0.099 63.255 63.100 0.092 0.000 0.768 75 P CB 0.683 32.446 31.700 0.105 0.000 0.842 76 R N 1.661 122.214 120.500 0.089 0.000 2.193 76 R HA 0.222 4.567 4.340 0.008 0.000 0.213 76 R C 1.354 177.714 176.300 0.099 0.000 1.055 76 R CA 0.974 57.125 56.100 0.085 0.000 0.995 76 R CB 0.033 30.384 30.300 0.085 0.000 0.893 76 R HN 0.676 nan 8.270 nan 0.000 0.459 77 G N -0.742 108.130 108.800 0.120 0.000 2.561 77 G HA2 0.132 4.097 3.960 0.008 0.000 0.310 77 G HA3 0.132 4.097 3.960 0.008 0.000 0.310 77 G C -0.274 174.689 174.900 0.106 0.000 1.292 77 G CA -0.728 44.447 45.100 0.124 0.000 0.811 77 G HN -0.027 nan 8.290 nan 0.000 0.482 78 I N -0.385 120.210 120.570 0.041 0.000 2.264 78 I HA 0.033 4.208 4.170 0.008 0.000 0.248 78 I C 2.229 178.280 176.117 -0.110 0.000 1.111 78 I CA 1.527 62.791 61.300 -0.060 0.000 1.382 78 I CB -0.421 37.465 38.000 -0.190 0.000 1.060 78 I HN 0.390 nan 8.210 nan 0.000 0.418 79 F N 0.751 120.768 119.950 0.112 0.000 2.186 79 F HA -0.168 4.364 4.527 0.009 0.000 0.299 79 F C 2.329 178.186 175.800 0.095 0.000 1.090 79 F CA 1.552 59.612 58.000 0.101 0.000 1.307 79 F CB -0.884 38.166 39.000 0.083 0.000 1.019 79 F HN 0.112 nan 8.300 nan 0.000 0.489 80 D N 0.157 120.705 120.400 0.246 0.000 2.144 80 D HA -0.117 4.528 4.640 0.008 0.000 0.200 80 D C 2.115 178.508 176.300 0.153 0.000 0.978 80 D CA 1.032 55.141 54.000 0.182 0.000 0.833 80 D CB -0.260 40.627 40.800 0.145 0.000 0.961 80 D HN 0.242 nan 8.370 nan 0.000 0.470 81 K N 0.214 120.689 120.400 0.125 0.000 2.057 81 K HA -0.047 4.278 4.320 0.008 0.000 0.207 81 K C 2.277 178.925 176.600 0.081 0.000 1.049 81 K CA 0.568 56.914 56.287 0.097 0.000 0.931 81 K CB -0.087 32.466 32.500 0.089 0.000 0.714 81 K HN 0.157 nan 8.250 nan 0.000 0.440 82 L N 1.058 122.333 121.223 0.088 0.000 2.046 82 L HA -0.212 4.133 4.340 0.008 0.000 0.208 82 L C 1.876 178.788 176.870 0.069 0.000 1.077 82 L CA 1.063 55.946 54.840 0.071 0.000 0.747 82 L CB -0.486 41.637 42.059 0.107 0.000 0.896 82 L HN 0.172 nan 8.230 nan 0.000 0.432 83 D N 0.156 120.629 120.400 0.122 0.000 2.123 83 D HA -0.185 4.460 4.640 0.008 0.000 0.196 83 D C 1.766 178.141 176.300 0.125 0.000 0.992 83 D CA 1.284 55.364 54.000 0.134 0.000 0.833 83 D CB -0.201 40.712 40.800 0.187 0.000 0.954 83 D HN 0.299 nan 8.370 nan 0.000 0.455 84 D N -0.403 120.083 120.400 0.143 0.000 2.178 84 D HA -0.072 4.574 4.640 0.008 0.000 0.202 84 D C 2.119 178.407 176.300 -0.021 0.000 0.974 84 D CA 0.380 54.448 54.000 0.113 0.000 0.841 84 D CB -0.478 40.416 40.800 0.156 0.000 0.953 84 D HN 0.215 nan 8.370 nan 0.000 0.478 85 C N 0.978 120.264 119.300 -0.024 0.000 2.435 85 C HA 0.017 4.482 4.460 0.008 0.000 0.279 85 C C 2.841 177.769 174.990 -0.102 0.000 1.321 85 C CA 0.597 59.569 59.018 -0.077 0.000 1.752 85 C CB -0.951 26.742 27.740 -0.077 0.000 1.959 85 C HN 0.355 nan 8.230 nan 0.000 0.500 86 A N 0.224 122.994 122.820 -0.083 0.000 1.972 86 A HA -0.098 4.228 4.320 0.008 0.000 0.219 86 A C 2.248 179.759 177.584 -0.122 0.000 1.169 86 A CA 1.999 53.975 52.037 -0.102 0.000 0.635 86 A CB -0.573 18.384 19.000 -0.072 0.000 0.810 86 A HN 0.384 nan 8.150 nan 0.000 0.446 87 V N 0.219 120.037 119.914 -0.159 0.000 2.307 87 V HA -0.263 3.862 4.120 0.008 0.000 0.245 87 V C 2.412 178.408 176.094 -0.163 0.000 1.045 87 V CA 2.016 64.187 62.300 -0.215 0.000 1.024 87 V CB -0.676 30.899 31.823 -0.413 0.000 0.651 87 V HN 0.592 nan 8.190 nan 0.000 0.449 88 I N 0.076 120.544 120.570 -0.169 0.000 2.163 88 I HA -0.310 3.865 4.170 0.008 0.000 0.243 88 I C 2.653 178.704 176.117 -0.110 0.000 1.085 88 I CA 1.966 63.174 61.300 -0.153 0.000 1.347 88 I CB -0.442 37.465 38.000 -0.155 0.000 1.044 88 I HN 0.364 nan 8.210 nan 0.000 0.408 89 Q N 1.227 120.960 119.800 -0.112 0.000 2.079 89 Q HA -0.264 4.081 4.340 0.008 0.000 0.200 89 Q C 2.144 178.099 176.000 -0.074 0.000 0.974 89 Q CA 1.816 57.558 55.803 -0.102 0.000 0.840 89 Q CB -0.413 28.241 28.738 -0.140 0.000 0.898 89 Q HN 0.497 nan 8.270 nan 0.000 0.430 90 Q N -0.578 119.179 119.800 -0.071 0.000 2.096 90 Q HA -0.145 4.200 4.340 0.008 0.000 0.204 90 Q C 1.921 177.921 176.000 -0.000 0.000 0.982 90 Q CA 1.696 57.485 55.803 -0.024 0.000 0.850 90 Q CB -0.061 28.677 28.738 0.001 0.000 0.901 90 Q HN 0.539 nan 8.270 nan 0.000 0.422 91 L N -0.442 120.769 121.223 -0.021 0.000 2.162 91 L HA -0.039 4.306 4.340 0.008 0.000 0.205 91 L C 2.541 179.404 176.870 -0.012 0.000 1.086 91 L CA 1.449 56.282 54.840 -0.010 0.000 0.778 91 L CB -0.300 41.749 42.059 -0.018 0.000 0.928 91 L HN 0.380 nan 8.230 nan 0.000 0.446 92 T N -4.982 109.559 114.554 -0.023 0.000 3.040 92 T HA 0.055 4.410 4.350 0.008 0.000 0.252 92 T C 1.169 175.884 174.700 0.025 0.000 1.064 92 T CA -0.334 61.762 62.100 -0.007 0.000 1.110 92 T CB 0.219 69.076 68.868 -0.020 0.000 0.921 92 T HN 0.099 nan 8.240 nan 0.000 0.480 93 R N 0.376 120.886 120.500 0.018 0.000 3.946 93 R HA -0.162 4.183 4.340 0.008 0.000 0.329 93 R C 0.904 177.289 176.300 0.142 0.000 1.209 93 R CA 0.898 57.027 56.100 0.048 0.000 0.909 93 R CB -2.405 27.938 30.300 0.071 0.000 1.355 93 R HN 0.713 nan 8.270 nan 0.000 0.539 94 A N -0.253 122.639 122.820 0.120 0.000 2.431 94 A HA 0.162 4.487 4.320 0.008 0.000 0.239 94 A C 0.912 178.594 177.584 0.162 0.000 1.230 94 A CA 0.838 53.016 52.037 0.236 0.000 0.928 94 A CB 0.452 19.543 19.000 0.152 0.000 1.006 94 A HN 0.293 nan 8.150 nan 0.000 0.520 95 T N -2.482 112.075 114.554 0.005 0.000 3.532 95 T HA 0.336 4.691 4.350 0.008 0.000 0.241 95 T C -1.823 172.771 174.700 -0.176 0.000 1.238 95 T CA -1.021 61.037 62.100 -0.069 0.000 1.405 95 T CB 0.877 69.703 68.868 -0.070 0.000 0.971 95 T HN 0.110 nan 8.240 nan 0.000 0.640 96 P HA 0.013 nan 4.420 nan 0.000 0.226 96 P C -0.198 176.914 177.300 -0.312 0.000 1.153 96 P CA 0.511 63.390 63.100 -0.368 0.000 0.777 96 P CB 0.243 31.577 31.700 -0.610 0.000 0.794 97 N N -0.365 118.184 118.700 -0.251 0.000 2.319 97 N HA 0.336 5.082 4.740 0.008 0.000 0.305 97 N C -0.840 174.566 175.510 -0.174 0.000 1.103 97 N CA -0.622 52.291 53.050 -0.229 0.000 0.815 97 N CB 2.702 41.095 38.487 -0.157 0.000 1.288 97 N HN -0.249 nan 8.380 nan 0.000 0.493 98 V N 0.686 120.491 119.914 -0.182 0.000 2.581 98 V HA 0.403 4.528 4.120 0.008 0.000 0.303 98 V C 0.109 176.249 176.094 0.077 0.000 1.041 98 V CA -0.681 61.575 62.300 -0.074 0.000 0.907 98 V CB 1.861 33.645 31.823 -0.065 0.000 0.994 98 V HN 0.587 nan 8.190 nan 0.000 0.442 99 S N 4.940 120.659 115.700 0.031 0.000 2.438 99 S HA 0.642 5.117 4.470 0.008 0.000 0.293 99 S C -0.375 174.376 174.600 0.252 0.000 1.141 99 S CA -0.440 57.838 58.200 0.130 0.000 1.080 99 S CB 0.553 63.787 63.200 0.057 0.000 0.978 99 S HN 0.463 nan 8.310 nan 0.000 0.479 100 L N 3.428 124.834 121.223 0.306 0.000 2.360 100 L HA 0.509 4.854 4.340 0.008 0.000 0.271 100 L C 0.048 177.149 176.870 0.385 0.000 1.057 100 L CA -0.717 54.319 54.840 0.326 0.000 0.803 100 L CB 0.891 43.039 42.059 0.149 0.000 1.207 100 L HN 0.575 nan 8.230 nan 0.000 0.445 101 H N 3.484 122.777 119.070 0.372 0.000 2.609 101 H HA 0.464 5.025 4.556 0.008 0.000 0.344 101 H C -1.072 174.305 175.328 0.082 0.000 1.040 101 H CA -0.548 55.617 56.048 0.196 0.000 1.216 101 H CB 1.830 31.710 29.762 0.197 0.000 1.529 101 H HN 0.234 nan 8.280 nan 0.000 0.519 102 I N 6.834 127.473 120.570 0.116 0.000 2.412 102 I HA 0.196 4.371 4.170 0.008 0.000 0.296 102 I C -1.665 174.507 176.117 0.092 0.000 0.987 102 I CA -2.611 58.757 61.300 0.114 0.000 1.180 102 I CB 1.813 39.847 38.000 0.057 0.000 1.340 102 I HN 0.458 nan 8.210 nan 0.000 0.455 103 P HA -0.023 nan 4.420 nan 0.000 0.253 103 P C 1.057 178.499 177.300 0.237 0.000 1.260 103 P CA 0.377 63.553 63.100 0.127 0.000 0.800 103 P CB 0.197 31.961 31.700 0.107 0.000 1.162 104 W N 1.817 123.204 121.300 0.145 0.000 2.321 104 W HA -0.103 4.561 4.660 0.008 0.000 0.306 104 W C 0.930 177.525 176.519 0.126 0.000 1.217 104 W CA 1.105 58.529 57.345 0.132 0.000 1.257 104 W CB -1.572 27.985 29.460 0.162 0.000 1.145 104 W HN 0.117 nan 8.180 nan 0.000 0.509 105 D N -0.341 120.278 120.400 0.365 0.000 2.427 105 D HA 0.028 4.673 4.640 0.008 0.000 0.224 105 D C 0.282 176.638 176.300 0.093 0.000 1.157 105 D CA 0.034 54.155 54.000 0.202 0.000 0.828 105 D CB -0.234 40.687 40.800 0.201 0.000 0.974 105 D HN 0.052 nan 8.370 nan 0.000 0.498 106 K N 1.229 121.699 120.400 0.117 0.000 2.451 106 K HA 0.313 4.638 4.320 0.008 0.000 0.280 106 K C -0.402 176.232 176.600 0.057 0.000 1.020 106 K CA 0.064 56.395 56.287 0.073 0.000 1.008 106 K CB 0.398 32.952 32.500 0.091 0.000 0.917 106 K HN 0.083 nan 8.250 nan 0.000 0.478 107 A N 3.519 126.362 122.820 0.037 0.000 2.515 107 A HA 0.179 4.504 4.320 0.008 0.000 0.292 107 A C -1.690 175.943 177.584 0.081 0.000 1.065 107 A CA -0.893 51.193 52.037 0.083 0.000 0.641 107 A CB 0.621 19.645 19.000 0.039 0.000 1.306 107 A HN 0.794 nan 8.150 nan 0.000 0.441 108 D N 0.741 121.228 120.400 0.145 0.000 2.412 108 D HA 0.352 4.997 4.640 0.008 0.000 0.257 108 D C -1.507 174.845 176.300 0.088 0.000 1.217 108 D CA -0.808 53.257 54.000 0.108 0.000 0.897 108 D CB 0.882 41.755 40.800 0.121 0.000 1.132 108 D HN 0.111 nan 8.370 nan 0.000 0.493 109 P HA -0.205 nan 4.420 nan 0.000 0.216 109 P C 0.948 178.259 177.300 0.018 0.000 1.157 109 P CA 1.351 64.441 63.100 -0.018 0.000 0.880 109 P CB 0.222 31.906 31.700 -0.027 0.000 0.791 110 K N -0.132 120.296 120.400 0.047 0.000 2.103 110 K HA -0.149 4.176 4.320 0.008 0.000 0.207 110 K C 1.972 178.636 176.600 0.106 0.000 1.048 110 K CA 1.475 57.800 56.287 0.063 0.000 0.930 110 K CB -0.759 31.771 32.500 0.051 0.000 0.716 110 K HN 0.317 nan 8.250 nan 0.000 0.444 111 E N -0.012 120.278 120.200 0.151 0.000 2.107 111 E HA -0.093 4.262 4.350 0.008 0.000 0.191 111 E C 1.963 178.787 176.600 0.375 0.000 0.982 111 E CA 0.715 57.256 56.400 0.235 0.000 0.809 111 E CB -0.100 29.767 29.700 0.278 0.000 0.756 111 E HN 0.173 nan 8.360 nan 0.000 0.459 112 L N 1.014 122.407 121.223 0.283 0.000 2.017 112 L HA -0.210 4.135 4.340 0.008 0.000 0.208 112 L C 2.566 179.604 176.870 0.280 0.000 1.073 112 L CA 1.100 56.049 54.840 0.182 0.000 0.745 112 L CB -0.342 41.640 42.059 -0.129 0.000 0.894 112 L HN 0.034 nan 8.230 nan 0.000 0.432 113 K N 0.655 121.170 120.400 0.191 0.000 2.057 113 K HA -0.133 4.192 4.320 0.008 0.000 0.207 113 K C 2.010 178.745 176.600 0.224 0.000 1.049 113 K CA 1.652 58.101 56.287 0.269 0.000 0.931 113 K CB -0.421 32.169 32.500 0.150 0.000 0.714 113 K HN 0.221 nan 8.250 nan 0.000 0.440 114 A N 0.633 123.558 122.820 0.175 0.000 1.908 114 A HA -0.170 4.155 4.320 0.008 0.000 0.218 114 A C 2.225 179.893 177.584 0.140 0.000 1.181 114 A CA 1.980 54.094 52.037 0.130 0.000 0.627 114 A CB -0.606 18.456 19.000 0.103 0.000 0.818 114 A HN 0.318 nan 8.150 nan 0.000 0.445 115 R N -0.053 120.578 120.500 0.218 0.000 2.092 115 R HA -0.023 4.322 4.340 0.008 0.000 0.231 115 R C 2.174 178.560 176.300 0.144 0.000 1.119 115 R CA 1.759 57.988 56.100 0.215 0.000 0.970 115 R CB -1.345 29.191 30.300 0.393 0.000 0.864 115 R HN 0.406 nan 8.270 nan 0.000 0.440 116 G N 0.346 109.251 108.800 0.175 0.000 2.433 116 G HA2 -0.254 3.711 3.960 0.008 0.000 0.216 116 G HA3 -0.254 3.711 3.960 0.008 0.000 0.216 116 G C 1.003 175.872 174.900 -0.052 0.000 1.186 116 G CA 1.021 46.120 45.100 -0.001 0.000 0.779 116 G HN 0.338 nan 8.290 nan 0.000 0.543 117 D N 1.167 121.574 120.400 0.011 0.000 2.123 117 D HA -0.078 4.567 4.640 0.008 0.000 0.196 117 D C 2.813 179.090 176.300 -0.038 0.000 0.992 117 D CA 1.304 55.292 54.000 -0.019 0.000 0.833 117 D CB -0.487 40.323 40.800 0.016 0.000 0.954 117 D HN 0.321 nan 8.370 nan 0.000 0.455 118 A N 0.522 123.335 122.820 -0.012 0.000 1.972 118 A HA -0.081 4.244 4.320 0.008 0.000 0.219 118 A C 2.279 179.820 177.584 -0.070 0.000 1.169 118 A CA 0.829 52.849 52.037 -0.028 0.000 0.635 118 A CB -0.542 18.461 19.000 0.005 0.000 0.810 118 A HN 0.219 nan 8.150 nan 0.000 0.446 119 L N -1.548 119.632 121.223 -0.071 0.000 2.567 119 L HA 0.226 4.571 4.340 0.008 0.000 0.225 119 L C 1.492 178.262 176.870 -0.165 0.000 1.119 119 L CA 0.481 55.254 54.840 -0.111 0.000 0.871 119 L CB -0.091 41.925 42.059 -0.072 0.000 1.036 119 L HN 0.553 nan 8.230 nan 0.000 0.459 120 G N 1.137 109.841 108.800 -0.159 0.000 2.182 120 G HA2 -0.246 3.719 3.960 0.008 0.000 0.248 120 G HA3 -0.246 3.719 3.960 0.008 0.000 0.248 120 G C -0.216 174.556 174.900 -0.213 0.000 1.042 120 G CA -0.141 44.850 45.100 -0.181 0.000 0.775 120 G HN 0.210 nan 8.290 nan 0.000 0.501 121 L N -0.371 120.708 121.223 -0.240 0.000 2.362 121 L HA 0.826 5.171 4.340 0.008 0.000 0.271 121 L C 0.975 177.565 176.870 -0.466 0.000 1.002 121 L CA -0.557 54.080 54.840 -0.338 0.000 0.818 121 L CB 2.030 43.880 42.059 -0.349 0.000 1.298 121 L HN 0.243 nan 8.230 nan 0.000 0.420 122 G N 0.573 109.076 108.800 -0.495 0.000 2.887 122 G HA2 0.735 4.700 3.960 0.008 0.000 0.277 122 G HA3 0.735 4.700 3.960 0.008 0.000 0.277 122 G C -1.545 172.906 174.900 -0.748 0.000 1.346 122 G CA -0.376 44.425 45.100 -0.498 0.000 1.058 122 G HN 0.257 nan 8.290 nan 0.000 0.535 123 F N -0.091 119.819 119.950 -0.067 0.000 2.518 123 F HA 0.374 4.906 4.527 0.009 0.000 0.323 123 F C 0.318 176.073 175.800 -0.075 0.000 1.129 123 F CA -0.905 57.060 58.000 -0.058 0.000 0.920 123 F CB 2.227 41.203 39.000 -0.040 0.000 1.160 123 F HN 0.355 nan 8.300 nan 0.000 0.440 124 D N 1.168 121.635 120.400 0.112 0.000 2.475 124 D HA 0.523 5.168 4.640 0.008 0.000 0.286 124 D C -0.084 176.239 176.300 0.038 0.000 1.205 124 D CA -0.240 53.789 54.000 0.048 0.000 1.092 124 D CB 1.352 42.187 40.800 0.058 0.000 1.147 124 D HN 0.617 nan 8.370 nan 0.000 0.575 125 A N 0.618 123.468 122.820 0.051 0.000 2.561 125 A HA 0.144 4.469 4.320 0.008 0.000 0.234 125 A C 0.601 178.231 177.584 0.078 0.000 1.055 125 A CA 0.134 52.188 52.037 0.028 0.000 0.756 125 A CB 0.026 19.134 19.000 0.181 0.000 0.986 125 A HN 0.414 nan 8.150 nan 0.000 0.505 126 M N 2.107 121.722 119.600 0.025 0.000 2.241 126 M HA 0.213 4.698 4.480 0.008 0.000 0.335 126 M C 0.020 176.352 176.300 0.053 0.000 1.122 126 M CA 0.162 55.500 55.300 0.062 0.000 1.164 126 M CB 0.238 32.893 32.600 0.092 0.000 1.459 126 M HN 0.667 nan 8.290 nan 0.000 0.461 127 N N 0.973 119.642 118.700 -0.050 0.000 2.399 127 N HA 0.301 5.046 4.740 0.008 0.000 0.284 127 N C -0.886 174.403 175.510 -0.368 0.000 1.025 127 N CA -0.223 52.675 53.050 -0.253 0.000 0.885 127 N CB 1.827 39.967 38.487 -0.579 0.000 1.339 127 N HN 0.630 nan 8.380 nan 0.000 0.487 128 S N 1.550 117.166 115.700 -0.140 0.000 2.632 128 S HA 0.338 4.813 4.470 0.008 0.000 0.267 128 S C 0.021 174.673 174.600 0.087 0.000 1.276 128 S CA -0.688 57.532 58.200 0.034 0.000 0.998 128 S CB 1.522 64.766 63.200 0.074 0.000 0.953 128 S HN 0.560 nan 8.310 nan 0.000 0.547 129 N N 0.714 119.474 118.700 0.100 0.000 2.617 129 N HA 0.244 4.989 4.740 0.008 0.000 0.263 129 N C -0.662 174.414 175.510 -0.723 0.000 1.074 129 N CA -0.390 52.355 53.050 -0.509 0.000 0.841 129 N CB 1.267 39.289 38.487 -0.775 0.000 1.221 129 N HN 0.846 nan 8.380 nan 0.000 0.529 130 T N 0.120 114.308 114.554 -0.611 0.000 3.355 130 T HA 0.236 4.591 4.350 0.008 0.000 0.276 130 T C 0.355 174.703 174.700 -0.588 0.000 1.003 130 T CA -0.517 61.084 62.100 -0.831 0.000 0.943 130 T CB -1.250 66.996 68.868 -1.037 0.000 1.158 130 T HN 0.263 nan 8.240 nan 0.000 0.513 131 F N 0.262 120.079 119.950 -0.222 0.000 2.683 131 F HA 0.660 5.192 4.527 0.008 0.000 0.306 131 F C 0.126 175.940 175.800 0.022 0.000 1.102 131 F CA -1.075 56.839 58.000 -0.144 0.000 1.244 131 F CB -0.209 38.669 39.000 -0.203 0.000 1.029 131 F HN 0.318 nan 8.300 nan 0.000 0.545 132 S N -1.282 114.391 115.700 -0.045 0.000 2.565 132 S HA 0.500 4.975 4.470 0.008 0.000 0.269 132 S C -1.770 172.856 174.600 0.045 0.000 1.153 132 S CA -0.956 57.277 58.200 0.054 0.000 0.835 132 S CB 2.145 65.382 63.200 0.062 0.000 1.122 132 S HN 0.015 nan 8.310 nan 0.000 0.462 133 D N 1.035 121.444 120.400 0.015 0.000 2.175 133 D HA 0.722 5.367 4.640 0.008 0.000 0.248 133 D C 0.011 176.284 176.300 -0.045 0.000 1.047 133 D CA -0.101 53.858 54.000 -0.067 0.000 0.883 133 D CB 1.779 42.516 40.800 -0.104 0.000 1.180 133 D HN 0.864 nan 8.370 nan 0.000 0.438 134 A N 2.191 124.969 122.820 -0.071 0.000 2.294 134 A HA 0.665 4.990 4.320 0.008 0.000 0.330 134 A C -2.386 175.173 177.584 -0.041 0.000 1.133 134 A CA -1.383 50.636 52.037 -0.031 0.000 0.836 134 A CB 0.307 19.291 19.000 -0.027 0.000 1.190 134 A HN 0.325 nan 8.150 nan 0.000 0.492 135 P HA 0.302 nan 4.420 nan 0.000 0.266 135 P C 0.877 178.155 177.300 -0.037 0.000 1.195 135 P CA 1.818 64.905 63.100 -0.023 0.000 0.768 135 P CB 0.594 32.292 31.700 -0.004 0.000 0.838 136 G N 1.284 110.054 108.800 -0.049 0.000 2.153 136 G HA2 -0.309 3.656 3.960 0.008 0.000 0.252 136 G HA3 -0.309 3.656 3.960 0.008 0.000 0.252 136 G C 0.204 175.051 174.900 -0.088 0.000 0.994 136 G CA -0.062 45.002 45.100 -0.060 0.000 0.698 136 G HN 0.672 nan 8.290 nan 0.000 0.521 137 Q N -0.223 119.510 119.800 -0.113 0.000 2.313 137 Q HA 0.631 4.976 4.340 0.008 0.000 0.266 137 Q C 1.717 177.590 176.000 -0.211 0.000 0.989 137 Q CA 0.500 56.206 55.803 -0.162 0.000 0.890 137 Q CB 0.797 29.410 28.738 -0.208 0.000 1.200 137 Q HN 0.645 nan 8.270 nan 0.000 0.396 138 A N 5.031 127.696 122.820 -0.257 0.000 1.877 138 A HA -0.096 4.229 4.320 0.008 0.000 0.216 138 A C 0.243 177.451 177.584 -0.625 0.000 1.186 138 A CA 1.131 52.909 52.037 -0.432 0.000 0.620 138 A CB -0.121 18.586 19.000 -0.488 0.000 0.822 138 A HN 0.809 nan 8.150 nan 0.000 0.443 139 H N -0.762 118.182 119.070 -0.210 0.000 2.529 139 H HA 0.441 5.002 4.556 0.008 0.000 0.348 139 H C -0.673 174.414 175.328 -0.403 0.000 1.079 139 H CA -0.481 55.418 56.048 -0.248 0.000 1.198 139 H CB 1.489 31.110 29.762 -0.234 0.000 1.521 139 H HN 0.268 nan 8.280 nan 0.000 0.514 140 S N 1.793 117.384 115.700 -0.182 0.000 2.584 140 S HA 0.098 4.573 4.470 0.008 0.000 0.273 140 S C 0.068 174.574 174.600 -0.157 0.000 1.311 140 S CA -0.419 57.641 58.200 -0.234 0.000 1.034 140 S CB 0.273 63.417 63.200 -0.094 0.000 0.939 140 S HN 0.446 nan 8.310 nan 0.000 0.513 141 Y N 2.728 123.030 120.300 0.004 0.000 2.532 141 Y HA 0.304 4.859 4.550 0.009 0.000 0.283 141 Y C 1.786 177.699 175.900 0.022 0.000 1.181 141 Y CA -0.507 57.618 58.100 0.041 0.000 1.256 141 Y CB -0.522 37.927 38.460 -0.018 0.000 1.112 141 Y HN 0.729 nan 8.280 nan 0.000 0.521 142 K N 0.018 120.446 120.400 0.047 0.000 2.074 142 K HA -0.219 4.106 4.320 0.008 0.000 0.209 142 K C 0.239 176.688 176.600 -0.251 0.000 1.048 142 K CA 1.890 58.058 56.287 -0.199 0.000 0.926 142 K CB -0.159 32.058 32.500 -0.472 0.000 0.713 142 K HN 0.316 nan 8.250 nan 0.000 0.444 143 Y N -0.195 120.204 120.300 0.165 0.000 2.625 143 Y HA 0.345 4.900 4.550 0.008 0.000 0.285 143 Y C 0.597 176.481 175.900 -0.026 0.000 1.168 143 Y CA 0.132 58.244 58.100 0.020 0.000 1.250 143 Y CB 1.014 39.406 38.460 -0.113 0.000 1.130 143 Y HN 0.306 nan 8.280 nan 0.000 0.526 144 G N -0.584 108.368 108.800 0.252 0.000 2.354 144 G HA2 0.199 4.164 3.960 0.008 0.000 0.582 144 G HA3 0.199 4.164 3.960 0.008 0.000 0.582 144 G C 0.018 175.120 174.900 0.336 0.000 1.316 144 G CA -0.228 44.996 45.100 0.206 0.000 0.995 144 G HN 0.319 nan 8.290 nan 0.000 0.573 145 S N -1.322 114.462 115.700 0.140 0.000 4.163 145 S HA 0.347 4.822 4.470 0.008 0.000 0.164 145 S C 2.012 176.639 174.600 0.045 0.000 0.896 145 S CA 0.618 58.814 58.200 -0.006 0.000 1.125 145 S CB -0.226 62.639 63.200 -0.559 0.000 1.698 145 S HN 0.923 nan 8.310 nan 0.000 0.817 146 L N 2.820 124.032 121.223 -0.019 0.000 2.275 146 L HA 0.084 4.429 4.340 0.008 0.000 0.215 146 L C 2.142 179.059 176.870 0.079 0.000 1.119 146 L CA 1.442 56.282 54.840 0.000 0.000 0.790 146 L CB -0.444 41.578 42.059 -0.063 0.000 0.919 146 L HN 0.713 nan 8.230 nan 0.000 0.443 147 S N -3.217 112.573 115.700 0.150 0.000 2.593 147 S HA 0.051 4.526 4.470 0.008 0.000 0.236 147 S C 0.692 175.385 174.600 0.154 0.000 0.991 147 S CA -0.602 57.700 58.200 0.170 0.000 0.963 147 S CB -0.296 63.031 63.200 0.211 0.000 0.865 147 S HN 0.295 nan 8.310 nan 0.000 0.488 148 H N 2.850 121.969 119.070 0.081 0.000 2.948 148 H HA 0.057 4.618 4.556 0.008 0.000 0.351 148 H C 1.616 176.980 175.328 0.059 0.000 1.079 148 H CA 1.691 57.794 56.048 0.092 0.000 1.407 148 H CB 1.451 31.282 29.762 0.115 0.000 1.373 148 H HN 0.451 nan 8.280 nan 0.000 0.605 149 T N 0.956 115.573 114.554 0.105 0.000 2.962 149 T HA -0.153 4.202 4.350 0.008 0.000 0.270 149 T C 0.925 175.748 174.700 0.205 0.000 1.088 149 T CA 0.583 62.754 62.100 0.119 0.000 1.127 149 T CB -0.068 68.805 68.868 0.007 0.000 0.883 149 T HN 0.422 nan 8.240 nan 0.000 0.493 150 N N 1.042 120.005 118.700 0.437 0.000 2.430 150 N HA 0.537 5.282 4.740 0.008 0.000 0.265 150 N C 1.119 176.623 175.510 -0.012 0.000 1.100 150 N CA 0.313 53.437 53.050 0.123 0.000 0.961 150 N CB 1.088 39.563 38.487 -0.019 0.000 1.075 150 N HN 0.205 nan 8.380 nan 0.000 0.478 151 A N 3.978 126.778 122.820 -0.034 0.000 1.908 151 A HA -0.151 4.174 4.320 0.008 0.000 0.218 151 A C 2.074 179.585 177.584 -0.121 0.000 1.181 151 A CA 1.991 53.995 52.037 -0.055 0.000 0.627 151 A CB -1.162 17.814 19.000 -0.042 0.000 0.818 151 A HN 0.774 nan 8.150 nan 0.000 0.445 152 A N -1.211 121.479 122.820 -0.216 0.000 1.972 152 A HA -0.063 4.262 4.320 0.008 0.000 0.219 152 A C 2.276 179.586 177.584 -0.457 0.000 1.169 152 A CA 2.234 54.063 52.037 -0.346 0.000 0.635 152 A CB -1.104 17.592 19.000 -0.507 0.000 0.810 152 A HN 0.449 nan 8.150 nan 0.000 0.446 153 T N -0.399 113.860 114.554 -0.493 0.000 2.812 153 T HA -0.091 4.264 4.350 0.008 0.000 0.264 153 T C 2.048 176.715 174.700 -0.055 0.000 1.042 153 T CA 1.308 63.211 62.100 -0.328 0.000 1.140 153 T CB -0.203 68.329 68.868 -0.561 0.000 0.870 153 T HN 0.508 nan 8.240 nan 0.000 0.445 154 R N 1.118 121.591 120.500 -0.046 0.000 2.081 154 R HA 0.048 4.393 4.340 0.008 0.000 0.235 154 R C 2.827 179.125 176.300 -0.004 0.000 1.131 154 R CA 1.256 57.361 56.100 0.009 0.000 0.960 154 R CB -0.498 29.808 30.300 0.008 0.000 0.856 154 R HN 0.356 nan 8.270 nan 0.000 0.436 155 A N 1.171 123.973 122.820 -0.031 0.000 1.902 155 A HA -0.245 4.080 4.320 0.008 0.000 0.217 155 A C 2.128 179.724 177.584 0.019 0.000 1.181 155 A CA 1.403 53.428 52.037 -0.019 0.000 0.623 155 A CB -0.503 18.476 19.000 -0.034 0.000 0.818 155 A HN 0.386 nan 8.150 nan 0.000 0.443 156 Q N -0.550 119.278 119.800 0.047 0.000 2.084 156 Q HA -0.113 4.232 4.340 0.008 0.000 0.202 156 Q C 2.164 178.264 176.000 0.166 0.000 0.978 156 Q CA 1.512 57.384 55.803 0.115 0.000 0.844 156 Q CB -0.329 28.502 28.738 0.155 0.000 0.898 156 Q HN 0.595 nan 8.270 nan 0.000 0.426 157 A N -0.006 122.916 122.820 0.169 0.000 1.898 157 A HA -0.116 4.209 4.320 0.008 0.000 0.216 157 A C 2.200 179.819 177.584 0.058 0.000 1.181 157 A CA 1.437 53.531 52.037 0.095 0.000 0.620 157 A CB -0.685 18.288 19.000 -0.045 0.000 0.819 157 A HN 0.302 nan 8.150 nan 0.000 0.442 158 V N -0.041 119.883 119.914 0.018 0.000 2.295 158 V HA -0.231 3.894 4.120 0.008 0.000 0.246 158 V C 2.604 178.691 176.094 -0.012 0.000 1.049 158 V CA 2.410 64.699 62.300 -0.018 0.000 1.024 158 V CB -0.669 31.132 31.823 -0.037 0.000 0.648 158 V HN 0.681 nan 8.190 nan 0.000 0.447 159 E N -0.280 119.930 120.200 0.015 0.000 2.110 159 E HA -0.246 4.109 4.350 0.008 0.000 0.193 159 E C 2.211 178.818 176.600 0.012 0.000 0.988 159 E CA 1.494 57.897 56.400 0.005 0.000 0.804 159 E CB -0.441 29.273 29.700 0.023 0.000 0.745 159 E HN 0.752 nan 8.360 nan 0.000 0.458 160 H N 0.051 119.112 119.070 -0.014 0.000 2.353 160 H HA -0.058 4.503 4.556 0.008 0.000 0.300 160 H C 1.608 176.909 175.328 -0.046 0.000 1.090 160 H CA 1.544 57.581 56.048 -0.018 0.000 1.327 160 H CB 0.088 29.853 29.762 0.005 0.000 1.383 160 H HN 0.188 nan 8.280 nan 0.000 0.508 161 N N 0.710 119.311 118.700 -0.165 0.000 2.166 161 N HA -0.108 4.637 4.740 0.008 0.000 0.186 161 N C 2.302 177.685 175.510 -0.211 0.000 1.019 161 N CA 0.856 53.782 53.050 -0.207 0.000 0.856 161 N CB 0.007 38.442 38.487 -0.085 0.000 0.993 161 N HN 0.396 nan 8.380 nan 0.000 0.426 162 L N 1.371 122.493 121.223 -0.169 0.000 2.141 162 L HA -0.107 4.239 4.340 0.008 0.000 0.209 162 L C 2.084 178.840 176.870 -0.191 0.000 1.094 162 L CA 1.014 55.747 54.840 -0.178 0.000 0.763 162 L CB -0.317 41.660 42.059 -0.136 0.000 0.908 162 L HN 0.148 nan 8.230 nan 0.000 0.437 163 E N -0.563 119.525 120.200 -0.187 0.000 2.106 163 E HA -0.193 4.163 4.350 0.008 0.000 0.192 163 E C 2.333 178.822 176.600 -0.185 0.000 0.984 163 E CA 1.351 57.652 56.400 -0.165 0.000 0.806 163 E CB -0.148 29.471 29.700 -0.135 0.000 0.750 163 E HN 0.535 nan 8.360 nan 0.000 0.458 164 C N 0.736 119.881 119.300 -0.258 0.000 2.425 164 C HA -0.099 4.366 4.460 0.008 0.000 0.277 164 C C 2.585 177.534 174.990 -0.069 0.000 1.280 164 C CA 0.336 59.246 59.018 -0.179 0.000 1.744 164 C CB -0.758 26.850 27.740 -0.220 0.000 1.989 164 C HN 0.392 nan 8.230 nan 0.000 0.491 165 I N 0.627 121.102 120.570 -0.159 0.000 2.252 165 I HA -0.160 4.015 4.170 0.008 0.000 0.245 165 I C 2.589 178.539 176.117 -0.277 0.000 1.102 165 I CA 1.282 62.375 61.300 -0.345 0.000 1.385 165 I CB -0.546 37.088 38.000 -0.609 0.000 1.064 165 I HN 0.320 nan 8.210 nan 0.000 0.414 166 E N 0.728 120.806 120.200 -0.204 0.000 2.077 166 E HA -0.190 4.165 4.350 0.008 0.000 0.193 166 E C 2.198 178.762 176.600 -0.060 0.000 0.989 166 E CA 1.321 57.637 56.400 -0.139 0.000 0.800 166 E CB -0.235 29.394 29.700 -0.119 0.000 0.746 166 E HN 0.386 nan 8.360 nan 0.000 0.452 167 I N 0.665 121.208 120.570 -0.046 0.000 2.226 167 I HA -0.144 4.031 4.170 0.008 0.000 0.245 167 I C 2.420 178.541 176.117 0.008 0.000 1.100 167 I CA 1.511 62.791 61.300 -0.032 0.000 1.374 167 I CB -0.996 36.974 38.000 -0.050 0.000 1.057 167 I HN 0.095 nan 8.210 nan 0.000 0.413 168 G N 0.145 109.018 108.800 0.121 0.000 2.422 168 G HA2 -0.235 3.730 3.960 0.008 0.000 0.218 168 G HA3 -0.235 3.730 3.960 0.008 0.000 0.218 168 G C 1.760 176.858 174.900 0.330 0.000 1.146 168 G CA 0.556 45.814 45.100 0.264 0.000 0.769 168 G HN 0.329 nan 8.290 nan 0.000 0.547 169 K N 0.528 121.125 120.400 0.328 0.000 2.209 169 K HA 0.059 4.384 4.320 0.008 0.000 0.204 169 K C 2.764 179.435 176.600 0.118 0.000 1.048 169 K CA 0.872 57.308 56.287 0.248 0.000 0.940 169 K CB -0.105 32.428 32.500 0.055 0.000 0.729 169 K HN 0.300 nan 8.250 nan 0.000 0.451 170 A N 1.493 124.347 122.820 0.058 0.000 2.067 170 A HA -0.025 4.300 4.320 0.008 0.000 0.217 170 A C 1.911 179.507 177.584 0.020 0.000 1.156 170 A CA 0.711 52.763 52.037 0.025 0.000 0.683 170 A CB -0.405 18.594 19.000 -0.002 0.000 0.808 170 A HN 0.437 nan 8.150 nan 0.000 0.455 171 I N -6.089 114.479 120.570 -0.003 0.000 4.018 171 I HA 0.512 4.687 4.170 0.008 0.000 0.337 171 I C 1.080 177.273 176.117 0.128 0.000 1.327 171 I CA 0.607 61.896 61.300 -0.018 0.000 1.100 171 I CB 0.440 38.208 38.000 -0.386 0.000 1.025 171 I HN 0.293 nan 8.210 nan 0.000 0.396 172 G N 1.683 110.546 108.800 0.105 0.000 2.148 172 G HA2 -0.251 3.714 3.960 0.008 0.000 0.203 172 G HA3 -0.251 3.714 3.960 0.008 0.000 0.203 172 G C 0.244 175.164 174.900 0.032 0.000 0.993 172 G CA 0.219 45.378 45.100 0.099 0.000 0.661 172 G HN 0.541 nan 8.290 nan 0.000 0.518 173 S N -0.269 115.424 115.700 -0.013 0.000 2.592 173 S HA 0.632 5.107 4.470 0.008 0.000 0.271 173 S C 0.904 175.098 174.600 -0.675 0.000 1.326 173 S CA 0.099 58.158 58.200 -0.235 0.000 1.024 173 S CB 0.771 63.843 63.200 -0.214 0.000 0.921 173 S HN 0.189 nan 8.310 nan 0.000 0.527 174 K N 1.683 121.508 120.400 -0.957 0.000 2.619 174 K HA 0.481 4.806 4.320 0.008 0.000 0.201 174 K C -0.552 175.169 176.600 -1.464 0.000 1.090 174 K CA -0.060 55.377 56.287 -1.416 0.000 1.063 174 K CB 0.683 32.828 32.500 -0.591 0.000 0.810 174 K HN 0.599 nan 8.250 nan 0.000 0.506 175 A N 0.702 122.635 122.820 -1.478 0.000 2.605 175 A HA 0.657 4.982 4.320 0.008 0.000 0.294 175 A C -2.114 175.264 177.584 -0.345 0.000 1.062 175 A CA -0.738 50.865 52.037 -0.724 0.000 0.682 175 A CB 1.290 19.958 19.000 -0.552 0.000 1.278 175 A HN 0.106 nan 8.150 nan 0.000 0.410 176 L N 0.815 122.008 121.223 -0.051 0.000 2.381 176 L HA 0.786 5.131 4.340 0.008 0.000 0.274 176 L C -0.514 176.391 176.870 0.058 0.000 0.988 176 L CA 0.275 55.176 54.840 0.102 0.000 0.824 176 L CB 2.097 44.275 42.059 0.198 0.000 1.263 176 L HN 0.654 nan 8.230 nan 0.000 0.410 177 T N 4.523 119.162 114.554 0.141 0.000 2.767 177 T HA 0.592 4.947 4.350 0.008 0.000 0.284 177 T C -0.696 174.108 174.700 0.174 0.000 0.973 177 T CA -0.306 61.927 62.100 0.222 0.000 0.996 177 T CB 1.263 70.297 68.868 0.277 0.000 0.927 177 T HN 0.360 nan 8.240 nan 0.000 0.456 178 V N 4.518 124.550 119.914 0.197 0.000 2.350 178 V HA 0.463 4.588 4.120 0.008 0.000 0.285 178 V C -0.922 175.330 176.094 0.262 0.000 1.014 178 V CA -0.964 61.449 62.300 0.189 0.000 0.831 178 V CB 0.920 32.826 31.823 0.139 0.000 1.000 178 V HN 0.909 nan 8.190 nan 0.000 0.433 179 W N 8.405 129.781 121.300 0.127 0.000 2.683 179 W HA 0.813 5.478 4.660 0.009 0.000 0.329 179 W C -0.819 175.786 176.519 0.144 0.000 1.037 179 W CA -0.913 56.497 57.345 0.108 0.000 1.232 179 W CB 1.331 30.837 29.460 0.077 0.000 1.390 179 W HN 0.601 nan 8.180 nan 0.000 0.465 180 I N 2.796 122.801 120.570 -0.942 0.000 3.002 180 I HA 0.817 4.992 4.170 0.008 0.000 0.310 180 I C 0.766 176.121 176.117 -1.270 0.000 1.087 180 I CA -1.185 59.592 61.300 -0.872 0.000 1.017 180 I CB 2.181 39.988 38.000 -0.323 0.000 1.226 180 I HN 0.645 nan 8.210 nan 0.000 0.443 181 G N 1.235 109.527 108.800 -0.848 0.000 3.042 181 G HA2 0.054 4.019 3.960 0.008 0.000 0.212 181 G HA3 0.054 4.019 3.960 0.008 0.000 0.212 181 G C -0.013 174.706 174.900 -0.302 0.000 1.166 181 G CA -0.133 44.620 45.100 -0.578 0.000 0.767 181 G HN 0.730 nan 8.290 nan 0.000 0.546 182 D N 0.925 121.179 120.400 -0.243 0.000 2.752 182 D HA 0.396 5.042 4.640 0.008 0.000 0.225 182 D C 0.935 177.174 176.300 -0.103 0.000 1.104 182 D CA 1.811 55.743 54.000 -0.114 0.000 0.832 182 D CB 0.793 41.560 40.800 -0.055 0.000 1.161 182 D HN 0.373 nan 8.370 nan 0.000 0.505 183 G N 0.104 108.879 108.800 -0.042 0.000 2.392 183 G HA2 0.525 4.490 3.960 0.008 0.000 0.260 183 G HA3 0.525 4.490 3.960 0.008 0.000 0.260 183 G C -1.375 173.559 174.900 0.057 0.000 1.226 183 G CA -0.164 44.927 45.100 -0.015 0.000 0.913 183 G HN 0.767 nan 8.290 nan 0.000 0.483 184 S N -1.236 114.524 115.700 0.100 0.000 2.588 184 S HA 0.642 5.117 4.470 0.008 0.000 0.275 184 S C -0.404 174.292 174.600 0.161 0.000 1.130 184 S CA -0.718 57.590 58.200 0.180 0.000 0.855 184 S CB 2.213 65.591 63.200 0.298 0.000 1.116 184 S HN 0.406 nan 8.310 nan 0.000 0.472 185 N N -0.398 118.346 118.700 0.073 0.000 2.220 185 N HA 0.415 5.160 4.740 0.008 0.000 0.195 185 N C -1.441 173.736 175.510 -0.554 0.000 1.123 185 N CA 0.217 53.145 53.050 -0.202 0.000 0.874 185 N CB 0.026 38.278 38.487 -0.391 0.000 0.995 185 N HN 0.583 nan 8.380 nan 0.000 0.498 186 F N -0.066 119.959 119.950 0.124 0.000 2.578 186 F HA 0.449 4.981 4.527 0.009 0.000 0.311 186 F C -2.285 173.311 175.800 -0.339 0.000 1.094 186 F CA -2.522 55.409 58.000 -0.115 0.000 0.923 186 F CB 1.806 40.772 39.000 -0.057 0.000 1.230 186 F HN -0.301 nan 8.300 nan 0.000 0.450 187 P HA 0.224 nan 4.420 nan 0.000 0.265 187 P C 0.690 177.890 177.300 -0.168 0.000 1.193 187 P CA 1.246 63.996 63.100 -0.583 0.000 0.765 187 P CB 0.718 32.115 31.700 -0.506 0.000 0.823 188 G N 2.377 111.101 108.800 -0.126 0.000 2.284 188 G HA2 -0.366 3.599 3.960 0.008 0.000 0.247 188 G HA3 -0.366 3.599 3.960 0.008 0.000 0.247 188 G C 1.269 176.135 174.900 -0.057 0.000 1.012 188 G CA 0.520 45.556 45.100 -0.107 0.000 0.618 188 G HN 0.569 nan 8.290 nan 0.000 0.521 189 Q N 0.591 120.404 119.800 0.021 0.000 2.096 189 Q HA 0.075 4.420 4.340 0.008 0.000 0.204 189 Q C 0.934 176.947 176.000 0.023 0.000 0.982 189 Q CA 1.820 57.656 55.803 0.056 0.000 0.850 189 Q CB -0.085 28.764 28.738 0.185 0.000 0.901 189 Q HN 0.568 nan 8.270 nan 0.000 0.422 190 S N 0.631 116.352 115.700 0.036 0.000 2.566 190 S HA 0.300 4.775 4.470 0.008 0.000 0.298 190 S C -0.900 173.649 174.600 -0.085 0.000 1.083 190 S CA -0.929 57.285 58.200 0.023 0.000 0.978 190 S CB 1.563 64.840 63.200 0.127 0.000 1.073 190 S HN 0.327 nan 8.310 nan 0.000 0.491 191 N N 1.721 120.390 118.700 -0.052 0.000 2.439 191 N HA 0.155 4.900 4.740 0.008 0.000 0.249 191 N C 0.324 175.861 175.510 0.046 0.000 1.003 191 N CA -0.334 52.658 53.050 -0.096 0.000 0.942 191 N CB 0.119 38.583 38.487 -0.038 0.000 1.115 191 N HN 0.379 nan 8.380 nan 0.000 0.505 192 F N 2.193 122.171 119.950 0.046 0.000 2.063 192 F HA -0.215 4.318 4.527 0.009 0.000 0.298 192 F C 2.453 178.290 175.800 0.061 0.000 1.109 192 F CA 1.321 59.338 58.000 0.028 0.000 1.212 192 F CB -1.280 37.718 39.000 -0.004 0.000 0.973 192 F HN 0.427 nan 8.300 nan 0.000 0.480 193 T N 0.046 114.763 114.554 0.273 0.000 2.737 193 T HA -0.131 4.224 4.350 0.008 0.000 0.265 193 T C 2.121 176.932 174.700 0.185 0.000 1.038 193 T CA 1.257 63.489 62.100 0.221 0.000 1.144 193 T CB -0.207 68.752 68.868 0.152 0.000 0.866 193 T HN 0.184 nan 8.240 nan 0.000 0.434 194 R N 1.004 121.579 120.500 0.125 0.000 2.096 194 R HA 0.036 4.381 4.340 0.008 0.000 0.235 194 R C 2.798 179.167 176.300 0.115 0.000 1.127 194 R CA 1.249 57.403 56.100 0.090 0.000 0.968 194 R CB -0.497 29.833 30.300 0.050 0.000 0.861 194 R HN 0.363 nan 8.270 nan 0.000 0.440 195 A N 0.970 123.879 122.820 0.150 0.000 1.902 195 A HA -0.187 4.138 4.320 0.008 0.000 0.217 195 A C 1.915 179.645 177.584 0.244 0.000 1.181 195 A CA 1.040 53.177 52.037 0.166 0.000 0.623 195 A CB -0.574 18.523 19.000 0.161 0.000 0.818 195 A HN 0.304 nan 8.150 nan 0.000 0.443 196 F N 1.180 121.172 119.950 0.070 0.000 2.186 196 F HA -0.084 4.447 4.527 0.008 0.000 0.299 196 F C 2.113 177.980 175.800 0.112 0.000 1.090 196 F CA 1.683 59.721 58.000 0.064 0.000 1.307 196 F CB -0.507 38.499 39.000 0.010 0.000 1.019 196 F HN 0.404 nan 8.300 nan 0.000 0.489 197 E N -0.196 120.030 120.200 0.044 0.000 2.077 197 E HA -0.218 4.137 4.350 0.008 0.000 0.193 197 E C 2.330 178.904 176.600 -0.044 0.000 0.989 197 E CA 1.228 57.582 56.400 -0.078 0.000 0.800 197 E CB -0.205 29.483 29.700 -0.019 0.000 0.746 197 E HN 0.422 nan 8.360 nan 0.000 0.452 198 R N -0.060 120.463 120.500 0.037 0.000 2.081 198 R HA -0.165 4.180 4.340 0.008 0.000 0.235 198 R C 2.354 178.679 176.300 0.043 0.000 1.131 198 R CA 1.409 57.532 56.100 0.039 0.000 0.960 198 R CB -0.452 29.892 30.300 0.073 0.000 0.856 198 R HN 0.282 nan 8.270 nan 0.000 0.436 199 Y N 1.708 121.995 120.300 -0.021 0.000 2.145 199 Y HA -0.197 4.358 4.550 0.008 0.000 0.286 199 Y C 1.974 177.820 175.900 -0.090 0.000 1.145 199 Y CA 1.495 59.586 58.100 -0.015 0.000 1.148 199 Y CB -0.290 38.223 38.460 0.088 0.000 0.981 199 Y HN -0.065 nan 8.280 nan 0.000 0.507 200 L N -0.776 120.390 121.223 -0.094 0.000 2.083 200 L HA -0.230 4.115 4.340 0.008 0.000 0.209 200 L C 2.838 179.574 176.870 -0.223 0.000 1.083 200 L CA 1.642 56.339 54.840 -0.237 0.000 0.752 200 L CB -0.816 41.028 42.059 -0.358 0.000 0.899 200 L HN 0.270 nan 8.230 nan 0.000 0.433 201 S N -0.402 115.199 115.700 -0.166 0.000 2.368 201 S HA -0.141 4.334 4.470 0.008 0.000 0.224 201 S C 2.101 176.620 174.600 -0.135 0.000 1.029 201 S CA 1.178 59.301 58.200 -0.129 0.000 0.988 201 S CB -0.030 63.118 63.200 -0.087 0.000 0.838 201 S HN 0.431 nan 8.310 nan 0.000 0.462 202 A N 1.670 124.394 122.820 -0.160 0.000 1.898 202 A HA 0.075 4.400 4.320 0.008 0.000 0.216 202 A C 2.242 179.704 177.584 -0.202 0.000 1.181 202 A CA 1.376 53.317 52.037 -0.160 0.000 0.620 202 A CB -0.539 18.369 19.000 -0.153 0.000 0.819 202 A HN 0.538 nan 8.150 nan 0.000 0.442 203 M N -0.343 119.062 119.600 -0.326 0.000 2.296 203 M HA -0.076 4.409 4.480 0.008 0.000 0.265 203 M C 2.395 178.620 176.300 -0.124 0.000 1.064 203 M CA 1.353 56.482 55.300 -0.285 0.000 1.109 203 M CB -1.264 31.066 32.600 -0.449 0.000 1.396 203 M HN 0.507 nan 8.290 nan 0.000 0.430 204 A N 0.000 122.742 122.820 -0.131 0.000 1.969 204 A HA -0.142 4.183 4.320 0.008 0.000 0.218 204 A C 2.053 179.628 177.584 -0.015 0.000 1.169 204 A CA 1.349 53.342 52.037 -0.074 0.000 0.635 204 A CB -0.510 18.423 19.000 -0.111 0.000 0.810 204 A HN 0.542 nan 8.150 nan 0.000 0.445 205 E N -0.349 119.820 120.200 -0.051 0.000 2.107 205 E HA -0.094 4.261 4.350 0.008 0.000 0.191 205 E C 1.815 178.391 176.600 -0.040 0.000 0.982 205 E CA 0.989 57.363 56.400 -0.043 0.000 0.809 205 E CB -0.217 29.448 29.700 -0.059 0.000 0.756 205 E HN 0.698 nan 8.360 nan 0.000 0.459 206 I N 0.240 120.781 120.570 -0.048 0.000 2.252 206 I HA -0.267 3.908 4.170 0.008 0.000 0.245 206 I C 2.348 178.439 176.117 -0.044 0.000 1.102 206 I CA 0.959 62.222 61.300 -0.063 0.000 1.385 206 I CB -0.238 37.720 38.000 -0.070 0.000 1.064 206 I HN 0.120 nan 8.210 nan 0.000 0.414 207 Y N 1.912 122.149 120.300 -0.105 0.000 2.165 207 Y HA -0.317 4.238 4.550 0.008 0.000 0.286 207 Y C 2.608 178.454 175.900 -0.090 0.000 1.155 207 Y CA 1.856 59.903 58.100 -0.088 0.000 1.164 207 Y CB -0.161 38.252 38.460 -0.077 0.000 0.978 207 Y HN -0.008 nan 8.280 nan 0.000 0.513 208 K N -0.616 119.843 120.400 0.098 0.000 2.147 208 K HA -0.111 4.214 4.320 0.008 0.000 0.205 208 K C 1.827 178.375 176.600 -0.086 0.000 1.049 208 K CA 1.354 57.656 56.287 0.025 0.000 0.936 208 K CB -0.560 31.947 32.500 0.012 0.000 0.722 208 K HN 0.421 nan 8.250 nan 0.000 0.446 209 G N 0.626 109.351 108.800 -0.125 0.000 3.141 209 G HA2 0.070 4.036 3.960 0.008 0.000 0.218 209 G HA3 0.070 4.036 3.960 0.008 0.000 0.218 209 G C -0.172 174.564 174.900 -0.273 0.000 1.170 209 G CA -0.408 44.585 45.100 -0.178 0.000 0.769 209 G HN 0.151 nan 8.290 nan 0.000 0.546 210 L N 1.650 122.686 121.223 -0.312 0.000 2.319 210 L HA 0.466 4.811 4.340 0.008 0.000 0.280 210 L C -2.137 174.504 176.870 -0.382 0.000 1.099 210 L CA -1.877 52.725 54.840 -0.397 0.000 0.828 210 L CB 1.152 42.953 42.059 -0.430 0.000 1.150 210 L HN -0.167 nan 8.230 nan 0.000 0.442 211 P HA 0.033 nan 4.420 nan 0.000 0.268 211 P C -0.433 176.776 177.300 -0.152 0.000 1.208 211 P CA 0.007 62.905 63.100 -0.336 0.000 0.777 211 P CB 0.533 31.916 31.700 -0.528 0.000 0.875 212 D N 0.433 120.781 120.400 -0.088 0.000 2.363 212 D HA -0.078 4.567 4.640 0.008 0.000 0.226 212 D C 0.570 176.885 176.300 0.024 0.000 1.020 212 D CA 0.841 54.817 54.000 -0.041 0.000 0.892 212 D CB -0.163 40.617 40.800 -0.034 0.000 0.900 212 D HN 0.448 nan 8.370 nan 0.000 0.531 213 D N -1.576 118.884 120.400 0.100 0.000 2.462 213 D HA -0.015 4.630 4.640 0.008 0.000 0.221 213 D C 0.018 176.450 176.300 0.220 0.000 1.173 213 D CA -0.440 53.641 54.000 0.135 0.000 0.831 213 D CB -0.417 40.461 40.800 0.129 0.000 1.001 213 D HN -0.005 nan 8.370 nan 0.000 0.499 214 W N 1.048 122.268 121.300 -0.132 0.000 2.736 214 W HA 0.526 5.192 4.660 0.010 0.000 0.355 214 W C 0.237 176.622 176.519 -0.224 0.000 1.102 214 W CA -0.754 56.487 57.345 -0.173 0.000 1.164 214 W CB 1.459 30.804 29.460 -0.191 0.000 1.422 214 W HN -0.422 nan 8.180 nan 0.000 0.572 215 K N 1.325 121.654 120.400 -0.117 0.000 2.328 215 K HA 0.659 4.984 4.320 0.008 0.000 0.246 215 K C -1.728 174.614 176.600 -0.431 0.000 0.955 215 K CA -1.298 54.800 56.287 -0.316 0.000 0.817 215 K CB 2.410 34.592 32.500 -0.531 0.000 1.208 215 K HN 0.247 nan 8.250 nan 0.000 0.432 216 L N 2.897 123.921 121.223 -0.332 0.000 2.319 216 L HA 0.483 4.828 4.340 0.008 0.000 0.281 216 L C -1.728 175.088 176.870 -0.091 0.000 1.005 216 L CA -0.282 54.447 54.840 -0.186 0.000 0.828 216 L CB 0.517 42.575 42.059 -0.001 0.000 1.227 216 L HN 0.365 nan 8.230 nan 0.000 0.415 217 F N 2.782 122.779 119.950 0.078 0.000 2.427 217 F HA 0.613 5.145 4.527 0.009 0.000 0.346 217 F C 0.552 176.401 175.800 0.083 0.000 1.120 217 F CA -0.886 57.148 58.000 0.057 0.000 1.033 217 F CB 1.730 40.730 39.000 0.000 0.000 1.126 217 F HN 0.528 nan 8.300 nan 0.000 0.462 218 S N 1.436 117.321 115.700 0.308 0.000 2.475 218 S HA 0.537 5.013 4.470 0.008 0.000 0.298 218 S C -0.679 174.049 174.600 0.213 0.000 1.119 218 S CA -0.894 57.467 58.200 0.268 0.000 1.085 218 S CB 1.952 65.334 63.200 0.302 0.000 1.028 218 S HN 0.691 nan 8.310 nan 0.000 0.489 219 E N 2.901 123.228 120.200 0.210 0.000 2.129 219 E HA 0.194 4.549 4.350 0.008 0.000 0.268 219 E C -0.181 176.556 176.600 0.228 0.000 0.900 219 E CA -0.763 55.715 56.400 0.130 0.000 0.755 219 E CB 0.543 30.306 29.700 0.105 0.000 1.117 219 E HN 0.912 nan 8.360 nan 0.000 0.410 220 H N 3.270 122.445 119.070 0.175 0.000 2.547 220 H HA 0.480 5.040 4.556 0.008 0.000 0.362 220 H C -0.812 174.635 175.328 0.198 0.000 1.181 220 H CA -0.610 55.520 56.048 0.137 0.000 1.376 220 H CB 1.286 31.093 29.762 0.074 0.000 1.488 220 H HN 0.388 nan 8.280 nan 0.000 0.583 221 K N 2.569 123.075 120.400 0.177 0.000 2.561 221 K HA 0.098 4.423 4.320 0.008 0.000 0.254 221 K C 0.623 177.200 176.600 -0.039 0.000 0.942 221 K CA -0.594 55.663 56.287 -0.049 0.000 0.818 221 K CB 2.535 34.922 32.500 -0.188 0.000 1.306 221 K HN 0.706 nan 8.250 nan 0.000 0.435 222 M N 3.281 122.856 119.600 -0.042 0.000 2.117 222 M HA -0.093 4.392 4.480 0.008 0.000 0.262 222 M C -0.454 175.931 176.300 0.140 0.000 1.065 222 M CA 1.663 57.006 55.300 0.072 0.000 1.114 222 M CB 0.135 32.857 32.600 0.204 0.000 1.361 222 M HN 0.617 nan 8.290 nan 0.000 0.408 223 Y N -2.457 117.808 120.300 -0.058 0.000 2.713 223 Y HA 0.499 5.055 4.550 0.009 0.000 0.335 223 Y C -1.160 174.705 175.900 -0.058 0.000 1.222 223 Y CA -1.702 56.368 58.100 -0.051 0.000 1.061 223 Y CB 0.285 38.776 38.460 0.053 0.000 1.314 223 Y HN 0.313 nan 8.280 nan 0.000 0.453 224 E N 1.706 121.844 120.200 -0.104 0.000 7.504 224 E HA -0.110 4.245 4.350 0.008 0.000 0.337 224 E C -2.398 174.118 176.600 -0.140 0.000 0.701 224 E CA 0.468 56.739 56.400 -0.215 0.000 1.302 224 E CB 0.170 29.823 29.700 -0.079 0.000 0.927 224 E HN 0.659 nan 8.360 nan 0.000 0.263 225 P HA -0.014 nan 4.420 nan 0.000 0.233 225 P C 0.231 176.999 177.300 -0.887 0.000 1.167 225 P CA 1.109 63.941 63.100 -0.446 0.000 0.770 225 P CB 0.209 31.805 31.700 -0.174 0.000 0.837 226 A N -0.187 122.286 122.820 -0.579 0.000 2.320 226 A HA 0.405 4.730 4.320 0.008 0.000 0.287 226 A C -0.032 177.269 177.584 -0.472 0.000 1.181 226 A CA -0.372 51.389 52.037 -0.460 0.000 0.831 226 A CB -0.305 18.577 19.000 -0.196 0.000 1.102 226 A HN -0.045 nan 8.150 nan 0.000 0.513 227 F N 1.160 121.135 119.950 0.042 0.000 2.653 227 F HA 0.193 4.725 4.527 0.008 0.000 0.304 227 F C 0.950 176.772 175.800 0.038 0.000 1.092 227 F CA 0.072 58.092 58.000 0.033 0.000 1.279 227 F CB -0.183 38.810 39.000 -0.012 0.000 1.044 227 F HN 0.808 nan 8.300 nan 0.000 0.564 228 Y N -0.088 120.242 120.300 0.050 0.000 2.817 228 Y HA 0.354 4.910 4.550 0.009 0.000 0.257 228 Y C 0.617 176.548 175.900 0.051 0.000 1.055 228 Y CA 0.315 58.440 58.100 0.041 0.000 1.319 228 Y CB 0.177 38.654 38.460 0.028 0.000 1.481 228 Y HN -0.146 nan 8.280 nan 0.000 0.471 229 S N -0.192 115.362 115.700 -0.243 0.000 2.569 229 S HA 0.752 5.227 4.470 0.008 0.000 0.280 229 S C -1.040 173.469 174.600 -0.152 0.000 1.111 229 S CA -0.407 57.595 58.200 -0.331 0.000 0.887 229 S CB 2.177 65.220 63.200 -0.263 0.000 1.095 229 S HN 0.115 nan 8.310 nan 0.000 0.476 230 T N 2.159 116.592 114.554 -0.202 0.000 2.881 230 T HA 0.407 4.762 4.350 0.008 0.000 0.290 230 T C 1.178 175.743 174.700 -0.224 0.000 1.000 230 T CA -0.609 61.390 62.100 -0.168 0.000 0.978 230 T CB 1.613 70.399 68.868 -0.137 0.000 0.997 230 T HN 0.519 nan 8.240 nan 0.000 0.443 231 V N 2.971 122.764 119.914 -0.202 0.000 2.255 231 V HA -0.082 4.043 4.120 0.008 0.000 0.247 231 V C 1.272 177.122 176.094 -0.407 0.000 1.051 231 V CA 1.490 63.632 62.300 -0.265 0.000 1.018 231 V CB -0.206 31.498 31.823 -0.198 0.000 0.641 231 V HN 0.717 nan 8.190 nan 0.000 0.445 232 V N 3.070 122.767 119.914 -0.360 0.000 2.184 232 V HA 0.135 4.260 4.120 0.008 0.000 0.262 232 V C 1.258 177.267 176.094 -0.143 0.000 1.209 232 V CA -0.019 62.103 62.300 -0.297 0.000 1.070 232 V CB 0.578 32.262 31.823 -0.232 0.000 1.244 232 V HN 0.628 nan 8.190 nan 0.000 0.477 233 Q N 2.091 121.772 119.800 -0.200 0.000 2.269 233 Q HA -0.001 4.344 4.340 0.008 0.000 0.201 233 Q C 0.163 176.143 176.000 -0.034 0.000 0.946 233 Q CA 1.444 57.173 55.803 -0.122 0.000 0.877 233 Q CB 0.491 29.106 28.738 -0.203 0.000 0.963 233 Q HN 0.780 nan 8.270 nan 0.000 0.472 234 D N -2.006 118.332 120.400 -0.103 0.000 2.759 234 D HA 0.036 4.681 4.640 0.008 0.000 0.321 234 D C 0.805 176.853 176.300 -0.419 0.000 1.267 234 D CA -0.495 53.416 54.000 -0.149 0.000 0.933 234 D CB -0.906 39.837 40.800 -0.096 0.000 1.431 234 D HN 0.122 nan 8.370 nan 0.000 0.504 235 W N 0.570 121.447 121.300 -0.706 0.000 2.465 235 W HA 0.138 4.805 4.660 0.012 0.000 0.268 235 W C 0.976 177.369 176.519 -0.211 0.000 1.242 235 W CA 1.022 58.017 57.345 -0.583 0.000 1.248 235 W CB -1.211 28.020 29.460 -0.382 0.000 1.118 235 W HN 0.443 nan 8.180 nan 0.000 0.587 236 G N 1.573 109.777 108.800 -0.993 0.000 2.414 236 G HA2 -0.234 3.731 3.960 0.008 0.000 0.215 236 G HA3 -0.234 3.731 3.960 0.008 0.000 0.215 236 G C 1.502 176.157 174.900 -0.410 0.000 1.188 236 G CA 1.964 46.516 45.100 -0.915 0.000 0.783 236 G HN 0.274 nan 8.290 nan 0.000 0.537 237 T N 1.043 115.377 114.554 -0.367 0.000 2.788 237 T HA -0.136 4.219 4.350 0.008 0.000 0.268 237 T C 2.345 176.983 174.700 -0.102 0.000 1.044 237 T CA 1.272 63.183 62.100 -0.315 0.000 1.139 237 T CB -0.263 68.305 68.868 -0.500 0.000 0.867 237 T HN 0.216 nan 8.240 nan 0.000 0.454 238 N N 0.465 119.127 118.700 -0.064 0.000 2.120 238 N HA -0.111 4.635 4.740 0.008 0.000 0.188 238 N C 1.576 177.164 175.510 0.130 0.000 1.024 238 N CA 1.155 54.264 53.050 0.099 0.000 0.852 238 N CB -0.468 38.136 38.487 0.195 0.000 1.003 238 N HN 0.486 nan 8.380 nan 0.000 0.424 239 Y N 1.210 121.504 120.300 -0.010 0.000 2.181 239 Y HA -0.074 4.481 4.550 0.008 0.000 0.288 239 Y C 2.148 178.059 175.900 0.018 0.000 1.146 239 Y CA 1.394 59.501 58.100 0.013 0.000 1.164 239 Y CB -0.431 37.973 38.460 -0.093 0.000 0.982 239 Y HN 0.049 nan 8.280 nan 0.000 0.515 240 L N -0.478 120.720 121.223 -0.043 0.000 2.079 240 L HA -0.252 4.093 4.340 0.008 0.000 0.210 240 L C 2.400 179.262 176.870 -0.014 0.000 1.081 240 L CA 1.511 56.329 54.840 -0.037 0.000 0.752 240 L CB -0.593 41.553 42.059 0.145 0.000 0.896 240 L HN 0.283 nan 8.230 nan 0.000 0.433 241 I N -0.139 120.501 120.570 0.116 0.000 2.113 241 I HA -0.286 3.889 4.170 0.008 0.000 0.238 241 I C 2.843 178.968 176.117 0.013 0.000 1.070 241 I CA 1.296 62.682 61.300 0.144 0.000 1.332 241 I CB -0.519 37.664 38.000 0.306 0.000 1.044 241 I HN 0.186 nan 8.210 nan 0.000 0.402 242 A N 0.019 122.835 122.820 -0.006 0.000 1.908 242 A HA -0.301 4.024 4.320 0.008 0.000 0.218 242 A C 2.237 179.740 177.584 -0.135 0.000 1.181 242 A CA 2.039 54.062 52.037 -0.024 0.000 0.627 242 A CB -0.673 18.346 19.000 0.033 0.000 0.818 242 A HN 0.420 nan 8.150 nan 0.000 0.445 243 Q N -0.438 119.173 119.800 -0.316 0.000 2.084 243 Q HA -0.101 4.244 4.340 0.008 0.000 0.202 243 Q C 2.058 177.940 176.000 -0.197 0.000 0.978 243 Q CA 2.466 58.079 55.803 -0.317 0.000 0.844 243 Q CB -0.857 27.546 28.738 -0.558 0.000 0.898 243 Q HN 0.595 nan 8.270 nan 0.000 0.426 244 T N 0.662 115.106 114.554 -0.183 0.000 2.777 244 T HA -0.061 4.294 4.350 0.008 0.000 0.266 244 T C 1.705 176.270 174.700 -0.224 0.000 1.040 244 T CA 1.281 63.281 62.100 -0.167 0.000 1.141 244 T CB -0.213 68.564 68.868 -0.151 0.000 0.868 244 T HN 0.214 nan 8.240 nan 0.000 0.444 245 L N 0.142 121.214 121.223 -0.251 0.000 2.056 245 L HA 0.204 4.549 4.340 0.008 0.000 0.207 245 L C 1.496 177.896 176.870 -0.783 0.000 1.078 245 L CA 0.855 55.417 54.840 -0.464 0.000 0.749 245 L CB -0.647 41.229 42.059 -0.305 0.000 0.901 245 L HN 0.515 nan 8.230 nan 0.000 0.433 246 G N -2.258 106.299 108.800 -0.406 0.000 2.359 246 G HA2 -0.024 3.941 3.960 0.008 0.000 0.314 246 G HA3 -0.024 3.941 3.960 0.008 0.000 0.314 246 G C -2.523 172.410 174.900 0.055 0.000 1.364 246 G CA -0.248 44.706 45.100 -0.242 0.000 0.978 246 G HN -0.217 nan 8.290 nan 0.000 0.615 247 P HA -0.076 nan 4.420 nan 0.000 0.221 247 P C 1.122 178.535 177.300 0.189 0.000 1.145 247 P CA 1.190 64.378 63.100 0.148 0.000 0.795 247 P CB 0.127 31.901 31.700 0.122 0.000 0.775 248 K N -0.570 119.997 120.400 0.278 0.000 2.459 248 K HA 0.220 4.545 4.320 0.008 0.000 0.193 248 K C 0.944 177.657 176.600 0.188 0.000 1.030 248 K CA -0.044 56.342 56.287 0.164 0.000 1.026 248 K CB 0.182 32.668 32.500 -0.024 0.000 0.809 248 K HN 0.072 nan 8.250 nan 0.000 0.504 249 A N 1.789 124.795 122.820 0.309 0.000 2.274 249 A HA 0.328 4.653 4.320 0.008 0.000 0.309 249 A C -0.505 177.210 177.584 0.218 0.000 1.226 249 A CA -0.419 51.768 52.037 0.251 0.000 0.853 249 A CB 0.563 19.710 19.000 0.245 0.000 1.146 249 A HN 0.105 nan 8.150 nan 0.000 0.518 250 Q N 0.432 120.408 119.800 0.294 0.000 2.605 250 Q HA 0.479 4.824 4.340 0.008 0.000 0.296 250 Q C -1.333 174.847 176.000 0.301 0.000 1.056 250 Q CA -0.840 55.148 55.803 0.307 0.000 0.778 250 Q CB 2.175 31.128 28.738 0.359 0.000 1.497 250 Q HN 0.765 nan 8.270 nan 0.000 0.443 251 C N 1.368 120.782 119.300 0.189 0.000 2.350 251 C HA 0.617 5.082 4.460 0.008 0.000 0.348 251 C C -0.204 174.744 174.990 -0.070 0.000 1.260 251 C CA -0.646 58.456 59.018 0.140 0.000 1.966 251 C CB -0.304 27.563 27.740 0.213 0.000 2.380 251 C HN 0.631 nan 8.230 nan 0.000 0.535 252 L N 3.442 124.599 121.223 -0.109 0.000 2.296 252 L HA 0.673 5.018 4.340 0.008 0.000 0.286 252 L C -0.748 175.926 176.870 -0.327 0.000 1.023 252 L CA -0.103 54.514 54.840 -0.371 0.000 0.812 252 L CB 1.072 42.875 42.059 -0.426 0.000 1.223 252 L HN 0.552 nan 8.230 nan 0.000 0.421 253 V N 4.299 123.973 119.914 -0.400 0.000 2.350 253 V HA 0.291 4.416 4.120 0.008 0.000 0.276 253 V C -0.356 175.597 176.094 -0.235 0.000 1.028 253 V CA -0.564 61.597 62.300 -0.232 0.000 0.860 253 V CB 1.193 32.951 31.823 -0.109 0.000 0.990 253 V HN 0.659 nan 8.190 nan 0.000 0.453 254 D N 4.352 124.540 120.400 -0.353 0.000 2.329 254 D HA 0.296 4.941 4.640 0.008 0.000 0.232 254 D C 1.123 177.343 176.300 -0.134 0.000 1.088 254 D CA -0.373 53.400 54.000 -0.378 0.000 0.835 254 D CB 1.775 41.974 40.800 -1.002 0.000 1.078 254 D HN 0.381 nan 8.370 nan 0.000 0.495 255 L N 2.962 124.207 121.223 0.038 0.000 2.089 255 L HA -0.146 4.199 4.340 0.008 0.000 0.213 255 L C 2.115 179.134 176.870 0.248 0.000 1.079 255 L CA 1.609 56.559 54.840 0.183 0.000 0.758 255 L CB -0.335 41.818 42.059 0.157 0.000 0.891 255 L HN 0.483 nan 8.230 nan 0.000 0.433 256 G N -2.482 106.397 108.800 0.131 0.000 3.088 256 G HA2 -0.058 3.907 3.960 0.008 0.000 0.212 256 G HA3 -0.058 3.907 3.960 0.008 0.000 0.212 256 G C 0.834 175.869 174.900 0.226 0.000 1.173 256 G CA -0.239 44.972 45.100 0.185 0.000 0.779 256 G HN 0.531 nan 8.290 nan 0.000 0.540 257 H N -0.075 118.914 119.070 -0.135 0.000 2.537 257 H HA 0.180 4.742 4.556 0.010 0.000 0.295 257 H C -0.021 175.055 175.328 -0.420 0.000 1.054 257 H CA -0.440 55.411 56.048 -0.328 0.000 1.156 257 H CB 0.349 29.846 29.762 -0.441 0.000 1.468 257 H HN 0.355 nan 8.280 nan 0.000 0.551 258 H N -0.172 119.026 119.070 0.212 0.000 2.670 258 H HA 0.438 4.999 4.556 0.009 0.000 0.361 258 H C 0.078 175.516 175.328 0.183 0.000 1.169 258 H CA -0.839 55.330 56.048 0.203 0.000 1.198 258 H CB 1.574 31.441 29.762 0.176 0.000 1.700 258 H HN 0.223 nan 8.280 nan 0.000 0.542 259 A N 2.149 125.141 122.820 0.286 0.000 2.448 259 A HA 0.216 4.541 4.320 0.008 0.000 0.239 259 A C -2.134 175.560 177.584 0.184 0.000 1.080 259 A CA -0.984 51.182 52.037 0.214 0.000 0.779 259 A CB -0.704 18.389 19.000 0.155 0.000 1.026 259 A HN 0.408 nan 8.150 nan 0.000 0.499 260 P HA 0.076 nan 4.420 nan 0.000 0.265 260 P C -0.036 177.317 177.300 0.089 0.000 1.193 260 P CA 0.562 63.732 63.100 0.116 0.000 0.765 260 P CB 0.218 31.977 31.700 0.098 0.000 0.823 261 N N -1.186 117.557 118.700 0.071 0.000 2.909 261 N HA -0.136 4.609 4.740 0.008 0.000 0.242 261 N C -0.392 175.142 175.510 0.040 0.000 0.975 261 N CA 1.147 54.226 53.050 0.048 0.000 0.921 261 N CB -2.316 36.195 38.487 0.041 0.000 1.112 261 N HN 0.384 nan 8.380 nan 0.000 0.581 262 T N 1.656 116.245 114.554 0.059 0.000 2.946 262 T HA -0.034 4.321 4.350 0.008 0.000 0.311 262 T C 0.807 175.489 174.700 -0.030 0.000 1.063 262 T CA -0.039 62.082 62.100 0.036 0.000 1.139 262 T CB 0.553 69.469 68.868 0.079 0.000 0.994 262 T HN 0.150 nan 8.240 nan 0.000 0.547 263 N N 3.099 121.766 118.700 -0.056 0.000 2.482 263 N HA 0.121 4.866 4.740 0.008 0.000 0.242 263 N C 0.982 176.386 175.510 -0.176 0.000 1.100 263 N CA -0.168 52.825 53.050 -0.096 0.000 0.946 263 N CB 0.028 38.466 38.487 -0.081 0.000 1.227 263 N HN 0.553 nan 8.380 nan 0.000 0.508 264 I N 1.895 122.340 120.570 -0.209 0.000 2.353 264 I HA -0.219 3.956 4.170 0.008 0.000 0.248 264 I C 2.207 178.181 176.117 -0.239 0.000 1.119 264 I CA 0.725 61.836 61.300 -0.315 0.000 1.417 264 I CB 0.010 37.822 38.000 -0.313 0.000 1.078 264 I HN 0.531 nan 8.210 nan 0.000 0.421 265 E N 1.451 121.544 120.200 -0.178 0.000 2.204 265 E HA -0.293 4.062 4.350 0.008 0.000 0.195 265 E C 2.083 178.576 176.600 -0.178 0.000 0.990 265 E CA 1.303 57.609 56.400 -0.157 0.000 0.821 265 E CB -0.617 28.986 29.700 -0.161 0.000 0.750 265 E HN 0.575 nan 8.360 nan 0.000 0.477 266 M N 0.776 120.253 119.600 -0.206 0.000 2.200 266 M HA -0.038 4.448 4.480 0.008 0.000 0.265 266 M C 2.240 178.319 176.300 -0.368 0.000 1.066 266 M CA 1.163 56.327 55.300 -0.226 0.000 1.127 266 M CB -0.030 32.459 32.600 -0.185 0.000 1.379 266 M HN 0.007 nan 8.290 nan 0.000 0.420 267 I N -0.311 119.958 120.570 -0.502 0.000 2.208 267 I HA -0.278 3.897 4.170 0.008 0.000 0.245 267 I C 2.218 178.010 176.117 -0.541 0.000 1.097 267 I CA 1.050 61.836 61.300 -0.856 0.000 1.363 267 I CB -0.463 37.043 38.000 -0.824 0.000 1.051 267 I HN 0.152 nan 8.210 nan 0.000 0.413 268 V N 1.081 120.828 119.914 -0.278 0.000 2.287 268 V HA -0.335 3.790 4.120 0.008 0.000 0.248 268 V C 2.732 178.750 176.094 -0.126 0.000 1.053 268 V CA 2.127 64.364 62.300 -0.106 0.000 1.027 268 V CB -1.044 30.822 31.823 0.072 0.000 0.646 268 V HN 0.517 nan 8.190 nan 0.000 0.447 269 A N -0.240 122.485 122.820 -0.158 0.000 1.902 269 A HA -0.204 4.121 4.320 0.008 0.000 0.217 269 A C 2.362 179.870 177.584 -0.127 0.000 1.181 269 A CA 1.554 53.507 52.037 -0.139 0.000 0.623 269 A CB -0.458 18.465 19.000 -0.129 0.000 0.818 269 A HN 0.417 nan 8.150 nan 0.000 0.443 270 R N -0.425 119.959 120.500 -0.194 0.000 2.073 270 R HA -0.043 4.302 4.340 0.008 0.000 0.234 270 R C 2.107 178.441 176.300 0.056 0.000 1.134 270 R CA 1.306 57.349 56.100 -0.096 0.000 0.952 270 R CB -1.018 29.059 30.300 -0.371 0.000 0.850 270 R HN 0.585 nan 8.270 nan 0.000 0.433 271 L N 0.366 121.559 121.223 -0.050 0.000 2.083 271 L HA -0.137 4.208 4.340 0.008 0.000 0.209 271 L C 2.451 179.388 176.870 0.110 0.000 1.083 271 L CA 1.040 55.949 54.840 0.114 0.000 0.752 271 L CB -0.363 41.735 42.059 0.065 0.000 0.899 271 L HN 0.114 nan 8.230 nan 0.000 0.433 272 I N -0.656 119.900 120.570 -0.022 0.000 2.252 272 I HA -0.315 3.861 4.170 0.008 0.000 0.245 272 I C 2.691 178.735 176.117 -0.121 0.000 1.102 272 I CA 1.233 62.438 61.300 -0.159 0.000 1.385 272 I CB -0.284 37.481 38.000 -0.391 0.000 1.064 272 I HN 0.368 nan 8.210 nan 0.000 0.414 273 Q N 0.805 120.559 119.800 -0.076 0.000 2.181 273 Q HA -0.197 4.148 4.340 0.008 0.000 0.205 273 Q C 1.389 177.216 176.000 -0.288 0.000 0.980 273 Q CA 1.788 57.490 55.803 -0.168 0.000 0.862 273 Q CB 0.043 28.703 28.738 -0.130 0.000 0.905 273 Q HN 0.468 nan 8.270 nan 0.000 0.429 274 F N -0.808 119.150 119.950 0.014 0.000 2.639 274 F HA 0.318 4.851 4.527 0.010 0.000 0.300 274 F C 1.186 177.083 175.800 0.161 0.000 1.109 274 F CA 0.311 58.368 58.000 0.095 0.000 1.335 274 F CB 0.836 39.891 39.000 0.090 0.000 1.014 274 F HN 0.174 nan 8.300 nan 0.000 0.537 275 G N 0.805 109.715 108.800 0.185 0.000 2.258 275 G HA2 -0.323 3.642 3.960 0.008 0.000 0.274 275 G HA3 -0.323 3.642 3.960 0.008 0.000 0.274 275 G C 1.002 176.044 174.900 0.236 0.000 1.021 275 G CA 0.240 45.449 45.100 0.181 0.000 0.798 275 G HN 0.239 nan 8.290 nan 0.000 0.507 276 K N -0.906 119.660 120.400 0.276 0.000 2.537 276 K HA 0.284 4.609 4.320 0.008 0.000 0.206 276 K C 0.496 177.212 176.600 0.194 0.000 1.041 276 K CA -0.542 55.905 56.287 0.265 0.000 1.090 276 K CB 0.647 33.360 32.500 0.356 0.000 0.833 276 K HN 0.396 nan 8.250 nan 0.000 0.493 277 L N 1.120 122.436 121.223 0.155 0.000 2.334 277 L HA 0.290 4.635 4.340 0.008 0.000 0.286 277 L C 1.137 177.985 176.870 -0.036 0.000 1.108 277 L CA 0.209 55.066 54.840 0.028 0.000 0.875 277 L CB 0.746 42.853 42.059 0.080 0.000 1.246 277 L HN 0.214 nan 8.230 nan 0.000 0.439 278 G N 2.956 111.652 108.800 -0.174 0.000 2.396 278 G HA2 0.411 4.376 3.960 0.008 0.000 0.214 278 G HA3 0.411 4.376 3.960 0.008 0.000 0.214 278 G C 0.544 174.969 174.900 -0.792 0.000 1.166 278 G CA 0.672 45.566 45.100 -0.342 0.000 0.793 278 G HN 0.953 nan 8.290 nan 0.000 0.533 279 G N -1.910 106.353 108.800 -0.894 0.000 2.340 279 G HA2 0.473 4.438 3.960 0.008 0.000 0.299 279 G HA3 0.473 4.438 3.960 0.008 0.000 0.299 279 G C -1.922 172.412 174.900 -0.943 0.000 1.291 279 G CA -1.010 43.576 45.100 -0.856 0.000 0.841 279 G HN 0.047 nan 8.290 nan 0.000 0.500 280 F N -0.456 119.205 119.950 -0.483 0.000 2.577 280 F HA 0.610 5.141 4.527 0.007 0.000 0.318 280 F C 0.124 175.695 175.800 -0.381 0.000 1.065 280 F CA -0.580 57.079 58.000 -0.569 0.000 0.929 280 F CB 2.593 40.970 39.000 -1.039 0.000 1.237 280 F HN 0.367 nan 8.300 nan 0.000 0.468 281 H N 2.060 120.943 119.070 -0.312 0.000 2.792 281 H HA 0.333 4.893 4.556 0.008 0.000 0.298 281 H C -1.198 174.010 175.328 -0.200 0.000 1.042 281 H CA -0.746 55.188 56.048 -0.191 0.000 1.300 281 H CB 0.931 30.590 29.762 -0.172 0.000 1.431 281 H HN 0.331 nan 8.280 nan 0.000 0.496 282 F N 3.206 123.267 119.950 0.184 0.000 2.399 282 F HA 0.170 4.701 4.527 0.007 0.000 0.342 282 F C 0.577 176.424 175.800 0.077 0.000 1.106 282 F CA -0.224 57.849 58.000 0.123 0.000 1.196 282 F CB 0.917 39.997 39.000 0.133 0.000 1.163 282 F HN 0.701 nan 8.300 nan 0.000 0.547 283 N N -0.590 118.283 118.700 0.288 0.000 3.465 283 N HA 0.305 5.050 4.740 0.008 0.000 0.244 283 N C -2.246 173.367 175.510 0.172 0.000 1.454 283 N CA -0.988 52.172 53.050 0.183 0.000 0.865 283 N CB 0.950 39.512 38.487 0.125 0.000 1.439 283 N HN 0.305 nan 8.380 nan 0.000 0.480 284 D N -1.482 119.002 120.400 0.140 0.000 2.493 284 D HA 0.820 5.465 4.640 0.008 0.000 0.239 284 D C -1.194 175.176 176.300 0.116 0.000 1.049 284 D CA -0.068 54.007 54.000 0.125 0.000 1.008 284 D CB 2.069 42.935 40.800 0.111 0.000 1.398 284 D HN 0.807 nan 8.370 nan 0.000 0.513 285 S N -0.199 115.559 115.700 0.096 0.000 2.595 285 S HA 0.406 4.881 4.470 0.008 0.000 0.270 285 S C -0.073 174.538 174.600 0.017 0.000 1.145 285 S CA -0.781 57.472 58.200 0.089 0.000 0.825 285 S CB 2.426 65.698 63.200 0.119 0.000 1.107 285 S HN 0.471 nan 8.310 nan 0.000 0.461 286 K N -0.896 119.469 120.400 -0.059 0.000 2.504 286 K HA 0.342 4.667 4.320 0.008 0.000 0.203 286 K C 0.150 176.469 176.600 -0.469 0.000 1.350 286 K CA 0.004 56.093 56.287 -0.329 0.000 0.953 286 K CB 0.167 32.321 32.500 -0.576 0.000 1.243 286 K HN 0.666 nan 8.250 nan 0.000 0.534 287 Y N -0.660 119.706 120.300 0.110 0.000 2.583 287 Y HA 0.408 4.963 4.550 0.009 0.000 0.270 287 Y C 1.466 177.464 175.900 0.164 0.000 1.113 287 Y CA 0.312 58.485 58.100 0.121 0.000 1.307 287 Y CB 0.232 38.758 38.460 0.110 0.000 1.369 287 Y HN 0.097 nan 8.280 nan 0.000 0.506 288 G N -1.003 108.001 108.800 0.339 0.000 3.291 288 G HA2 0.177 4.142 3.960 0.008 0.000 0.173 288 G HA3 0.177 4.142 3.960 0.008 0.000 0.173 288 G C -1.265 173.733 174.900 0.163 0.000 1.099 288 G CA -0.282 44.990 45.100 0.285 0.000 0.794 288 G HN -0.036 nan 8.290 nan 0.000 0.651 289 D N 0.658 121.093 120.400 0.058 0.000 2.713 289 D HA 0.227 4.872 4.640 0.008 0.000 0.229 289 D C 0.532 176.894 176.300 0.104 0.000 1.136 289 D CA -0.341 53.694 54.000 0.058 0.000 1.010 289 D CB 0.001 40.757 40.800 -0.074 0.000 1.084 289 D HN 0.140 nan 8.370 nan 0.000 0.495 290 D N 0.944 121.432 120.400 0.147 0.000 2.264 290 D HA -0.135 4.510 4.640 0.008 0.000 0.208 290 D C 0.309 176.706 176.300 0.160 0.000 0.966 290 D CA 0.503 54.601 54.000 0.163 0.000 0.864 290 D CB -0.002 40.912 40.800 0.191 0.000 0.933 290 D HN 0.412 nan 8.370 nan 0.000 0.499 291 D N -0.119 120.376 120.400 0.158 0.000 2.708 291 D HA -0.175 4.470 4.640 0.008 0.000 0.236 291 D C -0.015 176.355 176.300 0.117 0.000 1.146 291 D CA 0.373 54.469 54.000 0.160 0.000 0.662 291 D CB -1.224 39.748 40.800 0.288 0.000 1.059 291 D HN 0.321 nan 8.370 nan 0.000 0.428 292 L N 0.002 121.298 121.223 0.122 0.000 2.454 292 L HA 0.236 4.581 4.340 0.008 0.000 0.256 292 L C 0.931 177.877 176.870 0.127 0.000 1.136 292 L CA -0.725 54.189 54.840 0.123 0.000 0.804 292 L CB 0.416 42.552 42.059 0.128 0.000 1.181 292 L HN -0.191 nan 8.230 nan 0.000 0.469 293 D N 1.354 121.845 120.400 0.152 0.000 2.531 293 D HA 0.190 4.835 4.640 0.008 0.000 0.239 293 D C 0.180 176.552 176.300 0.119 0.000 1.144 293 D CA 0.263 54.355 54.000 0.153 0.000 0.869 293 D CB 0.599 41.478 40.800 0.132 0.000 1.160 293 D HN 0.586 nan 8.370 nan 0.000 0.484 294 A N 2.350 125.241 122.820 0.118 0.000 2.584 294 A HA 0.409 4.734 4.320 0.008 0.000 0.239 294 A C 1.698 179.331 177.584 0.082 0.000 1.043 294 A CA 0.481 52.586 52.037 0.112 0.000 0.756 294 A CB -0.354 18.705 19.000 0.100 0.000 0.963 294 A HN 1.015 nan 8.150 nan 0.000 0.511 295 G N 0.991 109.848 108.800 0.095 0.000 2.189 295 G HA2 -0.081 3.885 3.960 0.008 0.000 0.267 295 G HA3 -0.081 3.885 3.960 0.008 0.000 0.267 295 G C 1.125 176.074 174.900 0.082 0.000 0.975 295 G CA 1.185 46.340 45.100 0.091 0.000 0.644 295 G HN 2.080 nan 8.290 nan 0.000 0.537 296 A N -0.602 122.265 122.820 0.078 0.000 2.119 296 A HA 0.445 4.770 4.320 0.008 0.000 0.217 296 A C 2.173 179.798 177.584 0.068 0.000 1.153 296 A CA 1.838 53.917 52.037 0.070 0.000 0.692 296 A CB -0.140 18.905 19.000 0.076 0.000 0.799 296 A HN 0.523 nan 8.150 nan 0.000 0.458 297 I N -1.525 119.087 120.570 0.071 0.000 3.443 297 I HA 0.145 4.320 4.170 0.008 0.000 0.277 297 I C 0.239 176.392 176.117 0.059 0.000 1.169 297 I CA 0.720 62.053 61.300 0.055 0.000 1.419 297 I CB -0.721 37.304 38.000 0.042 0.000 1.331 297 I HN 0.218 nan 8.210 nan 0.000 0.458 298 E N 2.534 122.779 120.200 0.075 0.000 3.108 298 E HA 0.196 4.551 4.350 0.008 0.000 0.228 298 E C -1.821 174.852 176.600 0.122 0.000 1.176 298 E CA -1.401 55.051 56.400 0.088 0.000 0.881 298 E CB 1.733 31.474 29.700 0.068 0.000 1.354 298 E HN 0.135 nan 8.360 nan 0.000 0.400 299 P HA -0.206 nan 4.420 nan 0.000 0.218 299 P C 1.206 178.667 177.300 0.269 0.000 1.149 299 P CA 0.942 64.174 63.100 0.221 0.000 0.817 299 P CB 0.243 32.093 31.700 0.250 0.000 0.785 300 Y N 1.950 122.228 120.300 -0.036 0.000 2.242 300 Y HA -0.110 4.444 4.550 0.007 0.000 0.291 300 Y C 2.864 178.723 175.900 -0.069 0.000 1.137 300 Y CA 1.148 59.038 58.100 -0.350 0.000 1.181 300 Y CB -0.879 37.298 38.460 -0.472 0.000 0.989 300 Y HN -0.210 nan 8.280 nan 0.000 0.527 301 R N -0.303 120.191 120.500 -0.009 0.000 2.091 301 R HA -0.193 4.152 4.340 0.008 0.000 0.238 301 R C 2.182 178.469 176.300 -0.022 0.000 1.136 301 R CA 1.732 57.791 56.100 -0.068 0.000 0.959 301 R CB -0.673 29.625 30.300 -0.002 0.000 0.856 301 R HN 0.412 nan 8.270 nan 0.000 0.437 302 L N 0.493 121.765 121.223 0.082 0.000 2.046 302 L HA -0.130 4.215 4.340 0.008 0.000 0.208 302 L C 2.029 179.016 176.870 0.195 0.000 1.077 302 L CA 1.711 56.638 54.840 0.145 0.000 0.747 302 L CB -0.750 41.411 42.059 0.170 0.000 0.896 302 L HN 0.283 nan 8.230 nan 0.000 0.432 303 F N -0.483 119.493 119.950 0.043 0.000 2.134 303 F HA -0.194 4.336 4.527 0.005 0.000 0.299 303 F C 1.987 177.755 175.800 -0.053 0.000 1.097 303 F CA 1.670 59.701 58.000 0.051 0.000 1.264 303 F CB -0.326 38.726 39.000 0.087 0.000 1.001 303 F HN 0.045 nan 8.300 nan 0.000 0.479 304 L N -0.537 120.486 121.223 -0.333 0.000 2.131 304 L HA -0.184 4.161 4.340 0.008 0.000 0.210 304 L C 2.361 179.037 176.870 -0.323 0.000 1.092 304 L CA 0.701 55.267 54.840 -0.457 0.000 0.759 304 L CB -0.760 41.052 42.059 -0.411 0.000 0.903 304 L HN 0.080 nan 8.230 nan 0.000 0.435 305 V N -0.694 119.088 119.914 -0.220 0.000 2.307 305 V HA -0.260 3.865 4.120 0.008 0.000 0.245 305 V C 2.200 178.122 176.094 -0.287 0.000 1.045 305 V CA 1.791 63.953 62.300 -0.229 0.000 1.024 305 V CB -0.503 31.175 31.823 -0.241 0.000 0.651 305 V HN 0.220 nan 8.190 nan 0.000 0.449 306 F N 0.889 120.703 119.950 -0.227 0.000 2.293 306 F HA -0.131 4.396 4.527 0.001 0.000 0.300 306 F C 2.270 177.933 175.800 -0.229 0.000 1.086 306 F CA 1.717 59.608 58.000 -0.183 0.000 1.375 306 F CB -0.603 38.283 39.000 -0.190 0.000 1.045 306 F HN 0.248 nan 8.300 nan 0.000 0.516 307 N N 0.307 118.831 118.700 -0.293 0.000 2.166 307 N HA -0.182 4.563 4.740 0.008 0.000 0.186 307 N C 1.710 177.128 175.510 -0.153 0.000 1.019 307 N CA 1.408 54.254 53.050 -0.341 0.000 0.856 307 N CB -0.097 38.048 38.487 -0.568 0.000 0.993 307 N HN 0.076 nan 8.380 nan 0.000 0.426 308 E N 0.201 120.322 120.200 -0.133 0.000 2.107 308 E HA -0.063 4.292 4.350 0.008 0.000 0.191 308 E C 2.066 178.671 176.600 0.008 0.000 0.982 308 E CA 0.478 56.834 56.400 -0.073 0.000 0.809 308 E CB -0.217 29.436 29.700 -0.078 0.000 0.756 308 E HN 0.489 nan 8.360 nan 0.000 0.459 309 L N 0.221 121.493 121.223 0.081 0.000 2.056 309 L HA -0.126 4.219 4.340 0.008 0.000 0.207 309 L C 2.483 179.508 176.870 0.258 0.000 1.078 309 L CA 0.751 55.754 54.840 0.272 0.000 0.749 309 L CB -0.485 41.760 42.059 0.310 0.000 0.901 309 L HN -0.022 nan 8.230 nan 0.000 0.433 310 V N -0.072 119.949 119.914 0.179 0.000 2.427 310 V HA -0.272 3.853 4.120 0.008 0.000 0.248 310 V C 2.129 178.265 176.094 0.070 0.000 1.051 310 V CA 1.966 64.349 62.300 0.138 0.000 1.048 310 V CB -0.448 31.416 31.823 0.068 0.000 0.666 310 V HN 0.460 nan 8.190 nan 0.000 0.456 311 D N 0.453 120.867 120.400 0.023 0.000 2.144 311 D HA -0.138 4.507 4.640 0.008 0.000 0.199 311 D C 2.124 178.414 176.300 -0.015 0.000 0.984 311 D CA 1.387 55.383 54.000 -0.008 0.000 0.834 311 D CB -0.083 40.695 40.800 -0.038 0.000 0.955 311 D HN 0.363 nan 8.370 nan 0.000 0.465 312 A N 0.460 123.266 122.820 -0.024 0.000 1.908 312 A HA -0.237 4.088 4.320 0.008 0.000 0.218 312 A C 2.184 179.763 177.584 -0.008 0.000 1.181 312 A CA 1.891 53.873 52.037 -0.093 0.000 0.627 312 A CB -0.843 17.995 19.000 -0.270 0.000 0.818 312 A HN 0.438 nan 8.150 nan 0.000 0.445 313 E N -0.205 120.044 120.200 0.081 0.000 2.077 313 E HA -0.117 4.238 4.350 0.008 0.000 0.193 313 E C 2.104 178.732 176.600 0.047 0.000 0.989 313 E CA 1.003 57.459 56.400 0.092 0.000 0.800 313 E CB -0.258 29.518 29.700 0.127 0.000 0.746 313 E HN 0.533 nan 8.360 nan 0.000 0.452 314 A N 1.281 124.120 122.820 0.032 0.000 1.972 314 A HA -0.132 4.193 4.320 0.008 0.000 0.219 314 A C 2.084 179.668 177.584 0.001 0.000 1.169 314 A CA 1.157 53.203 52.037 0.014 0.000 0.635 314 A CB -0.372 18.633 19.000 0.007 0.000 0.810 314 A HN 0.177 nan 8.150 nan 0.000 0.446 315 R N -1.408 119.085 120.500 -0.012 0.000 2.307 315 R HA 0.125 4.470 4.340 0.008 0.000 0.199 315 R C 1.211 177.500 176.300 -0.019 0.000 1.000 315 R CA 0.584 56.669 56.100 -0.025 0.000 1.023 315 R CB -0.155 30.116 30.300 -0.048 0.000 0.908 315 R HN 0.728 nan 8.270 nan 0.000 0.473 316 G N 0.950 109.748 108.800 -0.004 0.000 2.132 316 G HA2 -0.234 3.731 3.960 0.008 0.000 0.234 316 G HA3 -0.234 3.731 3.960 0.008 0.000 0.234 316 G C 0.175 175.079 174.900 0.007 0.000 0.989 316 G CA -0.090 45.014 45.100 0.008 0.000 0.676 316 G HN 0.125 nan 8.290 nan 0.000 0.522 317 V N 1.567 121.474 119.914 -0.011 0.000 2.599 317 V HA 0.294 4.419 4.120 0.008 0.000 0.300 317 V C 0.705 176.831 176.094 0.053 0.000 1.034 317 V CA 0.204 62.492 62.300 -0.021 0.000 1.115 317 V CB 1.074 32.825 31.823 -0.120 0.000 0.934 317 V HN 0.288 nan 8.190 nan 0.000 0.485 318 K N 2.816 123.257 120.400 0.069 0.000 2.166 318 K HA 0.555 4.880 4.320 0.008 0.000 0.245 318 K C 1.029 177.736 176.600 0.177 0.000 0.967 318 K CA -0.002 56.356 56.287 0.117 0.000 0.863 318 K CB 1.360 33.913 32.500 0.089 0.000 1.107 318 K HN 0.977 nan 8.250 nan 0.000 0.436 319 G N 1.247 110.186 108.800 0.232 0.000 2.225 319 G HA2 -0.283 3.682 3.960 0.008 0.000 0.267 319 G HA3 -0.283 3.682 3.960 0.008 0.000 0.267 319 G C -0.430 174.705 174.900 0.391 0.000 1.024 319 G CA 0.262 45.539 45.100 0.295 0.000 0.784 319 G HN 0.419 nan 8.290 nan 0.000 0.507 320 F N 1.672 121.693 119.950 0.118 0.000 2.313 320 F HA 0.662 5.187 4.527 -0.002 0.000 0.369 320 F C 0.115 175.806 175.800 -0.181 0.000 1.109 320 F CA -1.903 56.112 58.000 0.025 0.000 1.132 320 F CB 0.718 39.708 39.000 -0.017 0.000 1.291 320 F HN 0.155 nan 8.300 nan 0.000 0.496 321 H N 5.546 124.415 119.070 -0.334 0.000 2.429 321 H HA 0.279 4.843 4.556 0.014 0.000 0.231 321 H C -2.356 172.734 175.328 -0.396 0.000 1.416 321 H CA -1.523 54.326 56.048 -0.331 0.000 1.443 321 H CB 0.083 29.780 29.762 -0.108 0.000 1.591 321 H HN 0.405 nan 8.280 nan 0.000 0.507 322 P HA 0.184 nan 4.420 nan 0.000 0.269 322 P C -0.061 176.954 177.300 -0.475 0.000 1.209 322 P CA -0.329 62.462 63.100 -0.516 0.000 0.776 322 P CB 1.131 32.489 31.700 -0.571 0.000 0.876 323 A N 3.101 125.692 122.820 -0.382 0.000 2.401 323 A HA 0.278 4.603 4.320 0.008 0.000 0.259 323 A C -0.364 177.036 177.584 -0.306 0.000 1.103 323 A CA -0.217 51.673 52.037 -0.245 0.000 0.789 323 A CB -0.404 18.526 19.000 -0.118 0.000 1.035 323 A HN 0.690 nan 8.150 nan 0.000 0.491 324 H N 0.895 120.024 119.070 0.099 0.000 2.539 324 H HA 0.604 5.164 4.556 0.006 0.000 0.332 324 H C -0.719 174.748 175.328 0.232 0.000 1.031 324 H CA -0.184 56.025 56.048 0.267 0.000 1.206 324 H CB 1.494 31.445 29.762 0.315 0.000 1.446 324 H HN 0.665 nan 8.280 nan 0.000 0.496 325 M N 2.842 122.667 119.600 0.374 0.000 2.484 325 M HA 0.395 4.880 4.480 0.008 0.000 0.289 325 M C -0.981 175.464 176.300 0.242 0.000 1.206 325 M CA -0.317 55.130 55.300 0.245 0.000 0.892 325 M CB 2.393 35.099 32.600 0.177 0.000 1.712 325 M HN 0.390 nan 8.290 nan 0.000 0.462 326 I N 1.546 122.184 120.570 0.114 0.000 2.365 326 I HA 0.313 4.488 4.170 0.008 0.000 0.291 326 I C -0.553 175.475 176.117 -0.148 0.000 1.004 326 I CA -0.077 61.268 61.300 0.075 0.000 1.311 326 I CB 0.969 38.991 38.000 0.036 0.000 1.401 326 I HN 0.616 nan 8.210 nan 0.000 0.491 327 D N 6.910 127.246 120.400 -0.108 0.000 2.389 327 D HA 0.364 5.009 4.640 0.008 0.000 0.256 327 D C -0.972 175.298 176.300 -0.050 0.000 1.239 327 D CA -0.236 53.702 54.000 -0.103 0.000 0.925 327 D CB 0.748 41.429 40.800 -0.198 0.000 1.145 327 D HN 0.472 nan 8.370 nan 0.000 0.542 328 Q N 1.460 121.141 119.800 -0.199 0.000 2.501 328 Q HA 0.571 4.916 4.340 0.008 0.000 0.288 328 Q C -1.187 174.422 176.000 -0.653 0.000 1.051 328 Q CA -0.912 54.727 55.803 -0.273 0.000 0.788 328 Q CB 2.323 30.953 28.738 -0.181 0.000 1.469 328 Q HN 0.274 nan 8.270 nan 0.000 0.416 329 F N 0.340 120.089 119.950 -0.335 0.000 2.540 329 F HA 0.380 4.913 4.527 0.009 0.000 0.317 329 F C -0.676 174.822 175.800 -0.503 0.000 1.104 329 F CA -0.575 57.243 58.000 -0.304 0.000 0.913 329 F CB 1.661 40.632 39.000 -0.049 0.000 1.170 329 F HN 0.476 nan 8.300 nan 0.000 0.450 330 H N 2.510 121.729 119.070 0.247 0.000 2.673 330 H HA 0.351 4.912 4.556 0.008 0.000 0.293 330 H C 0.167 175.602 175.328 0.178 0.000 1.065 330 H CA -0.518 55.629 56.048 0.166 0.000 1.236 330 H CB 0.512 30.331 29.762 0.095 0.000 1.389 330 H HN 0.417 nan 8.280 nan 0.000 0.481 331 N N 1.797 120.636 118.700 0.231 0.000 2.405 331 N HA -0.050 4.695 4.740 0.008 0.000 0.175 331 N C 1.000 176.637 175.510 0.212 0.000 1.051 331 N CA 0.702 53.883 53.050 0.217 0.000 0.899 331 N CB 0.892 39.499 38.487 0.200 0.000 1.000 331 N HN 0.486 nan 8.380 nan 0.000 0.451 332 V N -2.346 117.674 119.914 0.178 0.000 3.111 332 V HA 0.441 4.566 4.120 0.008 0.000 0.343 332 V C 0.015 176.175 176.094 0.109 0.000 1.417 332 V CA -0.295 62.081 62.300 0.126 0.000 1.142 332 V CB -0.169 31.707 31.823 0.088 0.000 1.114 332 V HN 0.141 nan 8.190 nan 0.000 0.520 333 T N -3.768 110.865 114.554 0.132 0.000 2.812 333 T HA 0.467 4.822 4.350 0.008 0.000 0.294 333 T C -1.184 173.572 174.700 0.093 0.000 1.159 333 T CA -0.332 61.827 62.100 0.098 0.000 1.008 333 T CB 2.101 71.019 68.868 0.084 0.000 1.289 333 T HN 0.161 nan 8.240 nan 0.000 0.514 334 D N 1.349 121.786 120.400 0.061 0.000 2.358 334 D HA 0.234 4.879 4.640 0.008 0.000 0.258 334 D C -1.518 174.756 176.300 -0.044 0.000 1.223 334 D CA -1.892 52.143 54.000 0.058 0.000 0.886 334 D CB 1.377 42.240 40.800 0.105 0.000 1.120 334 D HN 0.111 nan 8.370 nan 0.000 0.482 335 P HA -0.155 nan 4.420 nan 0.000 0.216 335 P C 1.635 178.735 177.300 -0.334 0.000 1.154 335 P CA 1.075 64.065 63.100 -0.183 0.000 0.865 335 P CB 0.250 31.968 31.700 0.029 0.000 0.789 336 I N -0.582 119.848 120.570 -0.234 0.000 2.226 336 I HA -0.234 3.941 4.170 0.008 0.000 0.245 336 I C 2.260 178.100 176.117 -0.461 0.000 1.100 336 I CA 1.550 62.638 61.300 -0.353 0.000 1.374 336 I CB -0.697 37.050 38.000 -0.422 0.000 1.057 336 I HN 0.028 nan 8.210 nan 0.000 0.413 337 E N 0.453 120.387 120.200 -0.443 0.000 2.077 337 E HA -0.169 4.186 4.350 0.008 0.000 0.193 337 E C 2.358 178.811 176.600 -0.245 0.000 0.989 337 E CA 1.434 57.634 56.400 -0.334 0.000 0.800 337 E CB -0.110 29.489 29.700 -0.168 0.000 0.746 337 E HN 0.337 nan 8.360 nan 0.000 0.452 338 S N 0.957 116.487 115.700 -0.283 0.000 2.368 338 S HA -0.087 4.388 4.470 0.008 0.000 0.225 338 S C 2.022 176.456 174.600 -0.277 0.000 1.030 338 S CA 0.732 58.768 58.200 -0.272 0.000 0.999 338 S CB -0.130 62.834 63.200 -0.393 0.000 0.844 338 S HN 0.173 nan 8.310 nan 0.000 0.459 339 L N 0.817 121.804 121.223 -0.392 0.000 2.083 339 L HA -0.087 4.258 4.340 0.008 0.000 0.209 339 L C 2.151 178.926 176.870 -0.158 0.000 1.083 339 L CA 0.975 55.676 54.840 -0.232 0.000 0.752 339 L CB -0.497 41.420 42.059 -0.236 0.000 0.899 339 L HN 0.316 nan 8.230 nan 0.000 0.433 340 I N 0.014 120.469 120.570 -0.192 0.000 2.142 340 I HA -0.315 3.860 4.170 0.008 0.000 0.240 340 I C 2.123 178.182 176.117 -0.097 0.000 1.078 340 I CA 1.363 62.575 61.300 -0.147 0.000 1.343 340 I CB -0.327 37.563 38.000 -0.183 0.000 1.046 340 I HN 0.337 nan 8.210 nan 0.000 0.405 341 N N 0.339 118.983 118.700 -0.093 0.000 2.309 341 N HA -0.101 4.644 4.740 0.008 0.000 0.182 341 N C 1.953 177.439 175.510 -0.040 0.000 1.018 341 N CA 1.039 54.055 53.050 -0.056 0.000 0.876 341 N CB -0.196 38.265 38.487 -0.043 0.000 0.972 341 N HN 0.197 nan 8.380 nan 0.000 0.434 342 S N 0.533 116.212 115.700 -0.034 0.000 2.368 342 S HA -0.006 4.469 4.470 0.008 0.000 0.224 342 S C 2.070 176.655 174.600 -0.025 0.000 1.029 342 S CA 0.984 59.182 58.200 -0.004 0.000 0.988 342 S CB -0.269 62.953 63.200 0.038 0.000 0.838 342 S HN 0.482 nan 8.310 nan 0.000 0.462 343 A N 2.247 125.049 122.820 -0.030 0.000 1.933 343 A HA -0.163 4.162 4.320 0.008 0.000 0.218 343 A C 1.852 179.410 177.584 -0.043 0.000 1.175 343 A CA 1.661 53.686 52.037 -0.021 0.000 0.628 343 A CB -0.868 18.124 19.000 -0.013 0.000 0.814 343 A HN 0.623 nan 8.150 nan 0.000 0.444 344 N N -0.883 117.787 118.700 -0.050 0.000 2.120 344 N HA -0.194 4.551 4.740 0.008 0.000 0.188 344 N C 1.845 177.300 175.510 -0.092 0.000 1.024 344 N CA 1.320 54.334 53.050 -0.060 0.000 0.852 344 N CB -0.139 38.319 38.487 -0.049 0.000 1.003 344 N HN 0.565 nan 8.380 nan 0.000 0.424 345 E N 1.351 121.501 120.200 -0.082 0.000 2.110 345 E HA -0.071 4.284 4.350 0.008 0.000 0.193 345 E C 1.727 178.223 176.600 -0.173 0.000 0.988 345 E CA 0.869 57.215 56.400 -0.090 0.000 0.804 345 E CB -0.077 29.599 29.700 -0.039 0.000 0.745 345 E HN 0.350 nan 8.360 nan 0.000 0.458 346 I N -0.080 120.357 120.570 -0.221 0.000 2.252 346 I HA -0.225 3.950 4.170 0.008 0.000 0.245 346 I C 2.504 178.221 176.117 -0.667 0.000 1.102 346 I CA 0.998 62.047 61.300 -0.420 0.000 1.385 346 I CB -0.215 37.575 38.000 -0.351 0.000 1.064 346 I HN 0.046 nan 8.210 nan 0.000 0.414 347 R N 0.186 120.432 120.500 -0.422 0.000 2.115 347 R HA -0.130 4.215 4.340 0.008 0.000 0.230 347 R C 2.426 178.513 176.300 -0.356 0.000 1.111 347 R CA 0.905 56.751 56.100 -0.423 0.000 0.976 347 R CB -0.257 29.949 30.300 -0.157 0.000 0.870 347 R HN 0.315 nan 8.270 nan 0.000 0.445 348 R N 0.592 120.932 120.500 -0.267 0.000 2.073 348 R HA -0.123 4.222 4.340 0.008 0.000 0.234 348 R C 2.118 178.296 176.300 -0.202 0.000 1.134 348 R CA 1.639 57.624 56.100 -0.191 0.000 0.952 348 R CB -0.231 29.993 30.300 -0.127 0.000 0.850 348 R HN 0.189 nan 8.270 nan 0.000 0.433 349 A N 0.065 122.734 122.820 -0.253 0.000 1.902 349 A HA -0.223 4.102 4.320 0.008 0.000 0.217 349 A C 2.015 179.385 177.584 -0.356 0.000 1.181 349 A CA 1.380 53.332 52.037 -0.143 0.000 0.623 349 A CB -0.881 18.054 19.000 -0.107 0.000 0.818 349 A HN 0.627 nan 8.150 nan 0.000 0.443 350 Y N 0.765 120.414 120.300 -1.086 0.000 2.145 350 Y HA -0.099 4.460 4.550 0.014 0.000 0.286 350 Y C 2.645 178.270 175.900 -0.459 0.000 1.145 350 Y CA 1.244 58.700 58.100 -1.073 0.000 1.148 350 Y CB -0.801 36.700 38.460 -1.600 0.000 0.981 350 Y HN 0.298 nan 8.280 nan 0.000 0.507 351 A N 0.296 122.823 122.820 -0.490 0.000 1.908 351 A HA -0.283 4.042 4.320 0.008 0.000 0.218 351 A C 2.126 179.565 177.584 -0.241 0.000 1.181 351 A CA 2.133 53.934 52.037 -0.393 0.000 0.627 351 A CB -0.844 18.021 19.000 -0.225 0.000 0.818 351 A HN 0.696 nan 8.150 nan 0.000 0.445 352 Q N -0.787 118.953 119.800 -0.099 0.000 2.119 352 Q HA -0.049 4.296 4.340 0.008 0.000 0.201 352 Q C 2.378 178.528 176.000 0.250 0.000 0.972 352 Q CA 1.284 57.132 55.803 0.074 0.000 0.847 352 Q CB -0.389 28.431 28.738 0.137 0.000 0.903 352 Q HN 0.691 nan 8.270 nan 0.000 0.433 353 A N 0.817 123.741 122.820 0.172 0.000 1.972 353 A HA -0.138 4.187 4.320 0.008 0.000 0.219 353 A C 1.985 179.534 177.584 -0.058 0.000 1.169 353 A CA 0.999 53.053 52.037 0.029 0.000 0.635 353 A CB -0.558 18.367 19.000 -0.125 0.000 0.810 353 A HN 0.302 nan 8.150 nan 0.000 0.446 354 L N -0.705 120.395 121.223 -0.205 0.000 2.275 354 L HA -0.070 4.275 4.340 0.008 0.000 0.215 354 L C 2.015 178.827 176.870 -0.098 0.000 1.119 354 L CA 0.518 55.231 54.840 -0.212 0.000 0.790 354 L CB -0.349 41.487 42.059 -0.372 0.000 0.919 354 L HN 0.375 nan 8.230 nan 0.000 0.443 355 L N -0.849 120.344 121.223 -0.050 0.000 2.492 355 L HA 0.030 4.375 4.340 0.008 0.000 0.223 355 L C 0.806 177.692 176.870 0.028 0.000 1.132 355 L CA -0.261 54.568 54.840 -0.019 0.000 0.850 355 L CB -0.080 41.965 42.059 -0.023 0.000 0.966 355 L HN -0.045 nan 8.230 nan 0.000 0.454 356 V N 1.369 121.327 119.914 0.072 0.000 2.557 356 V HA -0.130 3.995 4.120 0.008 0.000 0.301 356 V C 0.496 176.622 176.094 0.053 0.000 1.026 356 V CA 0.182 62.540 62.300 0.098 0.000 1.137 356 V CB 0.526 32.421 31.823 0.121 0.000 0.917 356 V HN 0.156 nan 8.190 nan 0.000 0.484 357 D N 5.653 126.088 120.400 0.059 0.000 2.416 357 D HA 0.074 4.719 4.640 0.008 0.000 0.240 357 D C 1.359 177.679 176.300 0.035 0.000 1.250 357 D CA -0.279 53.743 54.000 0.037 0.000 0.967 357 D CB 0.508 41.334 40.800 0.043 0.000 1.059 357 D HN 0.352 nan 8.370 nan 0.000 0.512 358 R N 2.919 123.430 120.500 0.018 0.000 2.096 358 R HA -0.126 4.219 4.340 0.008 0.000 0.235 358 R C 1.779 178.075 176.300 -0.007 0.000 1.127 358 R CA 1.218 57.325 56.100 0.010 0.000 0.968 358 R CB -0.829 29.473 30.300 0.003 0.000 0.861 358 R HN 0.487 nan 8.270 nan 0.000 0.440 359 A N 1.243 124.050 122.820 -0.021 0.000 1.898 359 A HA -0.030 4.295 4.320 0.008 0.000 0.216 359 A C 2.423 179.953 177.584 -0.090 0.000 1.181 359 A CA 1.758 53.767 52.037 -0.047 0.000 0.620 359 A CB -0.576 18.397 19.000 -0.045 0.000 0.819 359 A HN 0.337 nan 8.150 nan 0.000 0.442 360 A N -0.517 122.251 122.820 -0.086 0.000 1.877 360 A HA -0.026 4.299 4.320 0.008 0.000 0.216 360 A C 2.134 179.612 177.584 -0.177 0.000 1.186 360 A CA 1.726 53.652 52.037 -0.186 0.000 0.620 360 A CB -0.661 18.318 19.000 -0.036 0.000 0.822 360 A HN 0.668 nan 8.150 nan 0.000 0.443 361 L N 0.014 121.254 121.223 0.028 0.000 2.042 361 L HA -0.128 4.217 4.340 0.008 0.000 0.210 361 L C 2.619 179.518 176.870 0.047 0.000 1.076 361 L CA 2.626 57.538 54.840 0.119 0.000 0.749 361 L CB -0.814 41.305 42.059 0.101 0.000 0.893 361 L HN 0.373 nan 8.230 nan 0.000 0.432 362 S N -0.692 115.000 115.700 -0.014 0.000 2.383 362 S HA -0.140 4.335 4.470 0.008 0.000 0.229 362 S C 2.064 176.633 174.600 -0.052 0.000 1.030 362 S CA 1.309 59.494 58.200 -0.024 0.000 1.002 362 S CB -0.870 62.309 63.200 -0.034 0.000 0.829 362 S HN 0.657 nan 8.310 nan 0.000 0.467 363 G N -0.520 108.195 108.800 -0.142 0.000 2.418 363 G HA2 -0.144 3.821 3.960 0.008 0.000 0.217 363 G HA3 -0.144 3.821 3.960 0.008 0.000 0.217 363 G C 1.140 175.960 174.900 -0.133 0.000 1.158 363 G CA 0.896 45.879 45.100 -0.196 0.000 0.771 363 G HN 0.596 nan 8.290 nan 0.000 0.545 364 Y N 0.968 121.271 120.300 0.005 0.000 2.293 364 Y HA -0.021 4.535 4.550 0.009 0.000 0.291 364 Y C 3.073 178.976 175.900 0.006 0.000 1.137 364 Y CA 0.995 59.099 58.100 0.007 0.000 1.202 364 Y CB -0.432 38.034 38.460 0.011 0.000 0.990 364 Y HN 0.297 nan 8.280 nan 0.000 0.537 365 Q N -0.355 119.528 119.800 0.139 0.000 2.049 365 Q HA -0.206 4.140 4.340 0.008 0.000 0.198 365 Q C 2.096 178.126 176.000 0.051 0.000 0.971 365 Q CA 1.506 57.357 55.803 0.080 0.000 0.833 365 Q CB -0.143 28.625 28.738 0.051 0.000 0.896 365 Q HN 0.327 nan 8.270 nan 0.000 0.434 366 E N 1.327 121.546 120.200 0.030 0.000 2.110 366 E HA -0.178 4.177 4.350 0.008 0.000 0.193 366 E C 0.854 177.469 176.600 0.026 0.000 0.988 366 E CA 1.294 57.704 56.400 0.016 0.000 0.804 366 E CB 0.024 29.722 29.700 -0.003 0.000 0.745 366 E HN 0.231 nan 8.360 nan 0.000 0.458 367 D N -0.178 120.248 120.400 0.044 0.000 2.340 367 D HA 0.019 4.664 4.640 0.008 0.000 0.220 367 D C -0.362 175.975 176.300 0.062 0.000 1.039 367 D CA 0.267 54.299 54.000 0.053 0.000 0.866 367 D CB -0.334 40.508 40.800 0.070 0.000 0.913 367 D HN 0.270 nan 8.370 nan 0.000 0.523 368 N N 1.365 120.102 118.700 0.062 0.000 2.735 368 N HA -0.183 4.562 4.740 0.008 0.000 0.248 368 N C -0.676 174.865 175.510 0.052 0.000 1.083 368 N CA 0.407 53.487 53.050 0.050 0.000 0.703 368 N CB -0.662 37.844 38.487 0.032 0.000 1.005 368 N HN 0.091 nan 8.380 nan 0.000 0.550 369 D N -0.008 120.442 120.400 0.084 0.000 2.524 369 D HA 0.466 5.111 4.640 0.008 0.000 0.222 369 D C 1.063 177.363 176.300 0.000 0.000 1.142 369 D CA 0.242 54.271 54.000 0.049 0.000 0.973 369 D CB 0.207 41.077 40.800 0.118 0.000 1.025 369 D HN 0.364 nan 8.370 nan 0.000 0.519 370 A N 3.519 126.337 122.820 -0.003 0.000 1.908 370 A HA -0.180 4.145 4.320 0.008 0.000 0.218 370 A C 2.078 179.635 177.584 -0.045 0.000 1.181 370 A CA 1.014 53.045 52.037 -0.010 0.000 0.627 370 A CB -0.507 18.492 19.000 -0.002 0.000 0.818 370 A HN 0.600 nan 8.150 nan 0.000 0.445 371 L N -1.352 119.828 121.223 -0.071 0.000 2.017 371 L HA -0.171 4.174 4.340 0.008 0.000 0.208 371 L C 2.443 179.210 176.870 -0.171 0.000 1.073 371 L CA 1.777 56.560 54.840 -0.094 0.000 0.745 371 L CB -0.212 41.797 42.059 -0.084 0.000 0.894 371 L HN 0.278 nan 8.230 nan 0.000 0.432 372 M N -0.689 118.720 119.600 -0.318 0.000 2.319 372 M HA -0.052 4.433 4.480 0.008 0.000 0.265 372 M C 2.386 178.373 176.300 -0.521 0.000 1.068 372 M CA 1.426 56.352 55.300 -0.624 0.000 1.118 372 M CB -1.458 30.333 32.600 -1.348 0.000 1.395 372 M HN 0.461 nan 8.290 nan 0.000 0.435 373 A N -0.610 122.062 122.820 -0.246 0.000 1.873 373 A HA -0.154 4.171 4.320 0.008 0.000 0.215 373 A C 2.390 179.992 177.584 0.030 0.000 1.186 373 A CA 2.360 54.407 52.037 0.017 0.000 0.616 373 A CB -1.162 17.884 19.000 0.078 0.000 0.823 373 A HN 0.419 nan 8.150 nan 0.000 0.442 374 T N -1.020 113.536 114.554 0.004 0.000 2.867 374 T HA -0.118 4.237 4.350 0.008 0.000 0.268 374 T C 1.901 176.627 174.700 0.044 0.000 1.057 374 T CA 1.796 63.926 62.100 0.050 0.000 1.136 374 T CB -0.223 68.670 68.868 0.041 0.000 0.874 374 T HN 0.591 nan 8.240 nan 0.000 0.466 375 E N 0.418 120.603 120.200 -0.025 0.000 2.204 375 E HA -0.062 4.293 4.350 0.008 0.000 0.194 375 E C 2.114 178.721 176.600 0.012 0.000 0.989 375 E CA 1.456 57.838 56.400 -0.030 0.000 0.824 375 E CB -0.606 29.042 29.700 -0.086 0.000 0.756 375 E HN 0.391 nan 8.360 nan 0.000 0.477 376 T N 0.733 115.309 114.554 0.036 0.000 2.821 376 T HA -0.050 4.306 4.350 0.008 0.000 0.267 376 T C 1.707 176.492 174.700 0.142 0.000 1.046 376 T CA 1.164 63.330 62.100 0.110 0.000 1.139 376 T CB -0.142 68.845 68.868 0.199 0.000 0.871 376 T HN 0.144 nan 8.240 nan 0.000 0.454 377 L N 0.329 121.659 121.223 0.178 0.000 2.072 377 L HA -0.029 4.316 4.340 0.008 0.000 0.205 377 L C 2.739 179.746 176.870 0.229 0.000 1.079 377 L CA 0.950 55.971 54.840 0.302 0.000 0.752 377 L CB -0.394 41.895 42.059 0.383 0.000 0.906 377 L HN 0.064 nan 8.230 nan 0.000 0.436 378 K N 0.497 120.978 120.400 0.136 0.000 2.147 378 K HA -0.130 4.195 4.320 0.008 0.000 0.205 378 K C 2.117 178.712 176.600 -0.008 0.000 1.049 378 K CA 1.172 57.482 56.287 0.038 0.000 0.936 378 K CB -0.281 32.208 32.500 -0.017 0.000 0.722 378 K HN 0.304 nan 8.250 nan 0.000 0.446 379 R N 0.170 120.675 120.500 0.009 0.000 2.120 379 R HA -0.084 4.261 4.340 0.008 0.000 0.234 379 R C 2.243 178.524 176.300 -0.032 0.000 1.123 379 R CA 1.276 57.367 56.100 -0.016 0.000 0.975 379 R CB -0.222 30.083 30.300 0.008 0.000 0.866 379 R HN 0.166 nan 8.270 nan 0.000 0.446 380 A N 0.096 122.920 122.820 0.007 0.000 1.855 380 A HA -0.160 4.165 4.320 0.008 0.000 0.213 380 A C 1.919 179.422 177.584 -0.136 0.000 1.195 380 A CA 0.766 52.804 52.037 0.002 0.000 0.610 380 A CB -0.719 18.379 19.000 0.163 0.000 0.837 380 A HN 0.393 nan 8.150 nan 0.000 0.444 381 Y N 0.955 120.974 120.300 -0.468 0.000 2.207 381 Y HA -0.178 4.375 4.550 0.004 0.000 0.287 381 Y C 2.330 178.008 175.900 -0.370 0.000 1.156 381 Y CA 1.937 59.609 58.100 -0.713 0.000 1.182 381 Y CB -0.219 37.634 38.460 -1.012 0.000 0.979 381 Y HN 0.229 nan 8.280 nan 0.000 0.521 382 R N -0.333 119.929 120.500 -0.396 0.000 2.235 382 R HA -0.011 4.334 4.340 0.008 0.000 0.213 382 R C 0.382 176.494 176.300 -0.314 0.000 1.059 382 R CA 0.885 56.756 56.100 -0.381 0.000 0.997 382 R CB -0.507 29.670 30.300 -0.205 0.000 0.884 382 R HN 0.163 nan 8.270 nan 0.000 0.462 383 T N 1.655 116.052 114.554 -0.262 0.000 2.853 383 T HA -0.037 4.318 4.350 0.008 0.000 0.298 383 T C -0.141 174.429 174.700 -0.217 0.000 0.978 383 T CA -0.052 61.930 62.100 -0.197 0.000 1.152 383 T CB 0.881 69.660 68.868 -0.148 0.000 0.914 383 T HN -0.005 nan 8.240 nan 0.000 0.539 384 D N 3.402 123.695 120.400 -0.178 0.000 2.374 384 D HA 0.090 4.736 4.640 0.008 0.000 0.240 384 D C 1.138 177.360 176.300 -0.129 0.000 1.229 384 D CA -0.689 53.215 54.000 -0.159 0.000 0.895 384 D CB 0.367 41.090 40.800 -0.128 0.000 1.046 384 D HN 0.346 nan 8.370 nan 0.000 0.498 385 V N 1.641 121.476 119.914 -0.131 0.000 3.646 385 V HA 0.108 4.233 4.120 0.008 0.000 0.277 385 V C 1.717 177.770 176.094 -0.069 0.000 1.274 385 V CA 0.129 62.367 62.300 -0.104 0.000 1.164 385 V CB -0.036 31.718 31.823 -0.115 0.000 0.926 385 V HN 0.283 nan 8.190 nan 0.000 0.442 386 E N 2.570 122.730 120.200 -0.066 0.000 2.097 386 E HA -0.131 4.224 4.350 0.008 0.000 0.196 386 E C -0.150 176.451 176.600 0.001 0.000 1.000 386 E CA 2.401 58.778 56.400 -0.039 0.000 0.804 386 E CB -1.467 28.207 29.700 -0.042 0.000 0.740 386 E HN 0.513 nan 8.360 nan 0.000 0.454 387 P HA -0.103 nan 4.420 nan 0.000 0.216 387 P C 1.215 178.640 177.300 0.209 0.000 1.150 387 P CA 1.280 64.445 63.100 0.109 0.000 0.837 387 P CB -0.025 31.735 31.700 0.100 0.000 0.786 388 I N -1.477 119.178 120.570 0.142 0.000 2.252 388 I HA -0.196 3.979 4.170 0.008 0.000 0.245 388 I C 2.204 178.376 176.117 0.092 0.000 1.102 388 I CA 1.208 62.617 61.300 0.181 0.000 1.385 388 I CB -0.591 37.441 38.000 0.054 0.000 1.064 388 I HN -0.105 nan 8.210 nan 0.000 0.414 389 L N 0.526 121.767 121.223 0.031 0.000 2.046 389 L HA -0.177 4.168 4.340 0.008 0.000 0.208 389 L C 2.869 179.745 176.870 0.009 0.000 1.077 389 L CA 1.382 56.225 54.840 0.005 0.000 0.747 389 L CB -0.873 41.172 42.059 -0.024 0.000 0.896 389 L HN 0.231 nan 8.230 nan 0.000 0.432 390 A N 0.064 122.892 122.820 0.013 0.000 1.898 390 A HA -0.225 4.100 4.320 0.008 0.000 0.216 390 A C 2.208 179.779 177.584 -0.021 0.000 1.181 390 A CA 1.742 53.779 52.037 -0.000 0.000 0.620 390 A CB -0.403 18.599 19.000 0.004 0.000 0.819 390 A HN 0.374 nan 8.150 nan 0.000 0.442 391 E N 0.424 120.604 120.200 -0.033 0.000 2.106 391 E HA -0.030 4.325 4.350 0.008 0.000 0.192 391 E C 1.973 178.520 176.600 -0.089 0.000 0.984 391 E CA 1.503 57.818 56.400 -0.141 0.000 0.806 391 E CB -0.483 28.987 29.700 -0.382 0.000 0.750 391 E HN 0.442 nan 8.360 nan 0.000 0.458 392 A N 0.902 123.708 122.820 -0.023 0.000 1.908 392 A HA -0.207 4.118 4.320 0.008 0.000 0.218 392 A C 2.251 179.838 177.584 0.005 0.000 1.181 392 A CA 1.757 53.795 52.037 0.002 0.000 0.627 392 A CB -0.498 18.518 19.000 0.027 0.000 0.818 392 A HN 0.217 nan 8.150 nan 0.000 0.445 393 R N -1.158 119.344 120.500 0.003 0.000 2.070 393 R HA -0.112 4.233 4.340 0.008 0.000 0.233 393 R C 2.573 178.872 176.300 -0.003 0.000 1.137 393 R CA 1.501 57.606 56.100 0.009 0.000 0.945 393 R CB -0.378 29.925 30.300 0.004 0.000 0.845 393 R HN 0.552 nan 8.270 nan 0.000 0.430 394 R N 1.110 121.596 120.500 -0.023 0.000 2.103 394 R HA -0.143 4.202 4.340 0.008 0.000 0.242 394 R C 2.111 178.392 176.300 -0.031 0.000 1.142 394 R CA 1.620 57.701 56.100 -0.033 0.000 0.960 394 R CB -0.039 30.225 30.300 -0.058 0.000 0.858 394 R HN 0.173 nan 8.270 nan 0.000 0.439 395 R N -0.728 119.749 120.500 -0.040 0.000 2.189 395 R HA -0.038 4.307 4.340 0.008 0.000 0.218 395 R C 1.450 177.749 176.300 -0.001 0.000 1.074 395 R CA 1.565 57.646 56.100 -0.030 0.000 0.991 395 R CB 0.120 30.395 30.300 -0.042 0.000 0.883 395 R HN 0.360 nan 8.270 nan 0.000 0.457 396 T N -3.851 110.711 114.554 0.014 0.000 3.134 396 T HA 0.310 4.665 4.350 0.008 0.000 0.260 396 T C 1.077 175.801 174.700 0.039 0.000 1.027 396 T CA 0.245 62.366 62.100 0.035 0.000 0.913 396 T CB 1.182 70.085 68.868 0.059 0.000 1.046 396 T HN 0.310 nan 8.240 nan 0.000 0.553 397 G N 0.030 108.848 108.800 0.031 0.000 2.176 397 G HA2 -0.034 3.931 3.960 0.008 0.000 0.232 397 G HA3 -0.034 3.931 3.960 0.008 0.000 0.232 397 G C 0.455 175.381 174.900 0.044 0.000 0.986 397 G CA -0.278 44.849 45.100 0.045 0.000 0.643 397 G HN 0.991 nan 8.290 nan 0.000 0.522 398 G N -0.377 108.439 108.800 0.028 0.000 2.531 398 G HA2 0.825 4.790 3.960 0.008 0.000 0.281 398 G HA3 0.825 4.790 3.960 0.008 0.000 0.281 398 G C 0.182 175.089 174.900 0.012 0.000 1.382 398 G CA 0.226 45.339 45.100 0.022 0.000 1.045 398 G HN 1.512 nan 8.290 nan 0.000 0.533 399 A N -1.328 121.497 122.820 0.008 0.000 2.317 399 A HA 0.571 4.896 4.320 0.008 0.000 0.327 399 A C 1.132 178.716 177.584 -0.001 0.000 1.178 399 A CA -0.508 51.532 52.037 0.005 0.000 0.817 399 A CB 1.674 20.682 19.000 0.013 0.000 1.189 399 A HN 0.658 nan 8.150 nan 0.000 0.489 400 V N 1.229 121.139 119.914 -0.006 0.000 2.287 400 V HA -0.114 4.011 4.120 0.008 0.000 0.248 400 V C 0.810 176.902 176.094 -0.005 0.000 1.053 400 V CA 2.449 64.743 62.300 -0.009 0.000 1.027 400 V CB -0.284 31.531 31.823 -0.012 0.000 0.646 400 V HN 0.889 nan 8.190 nan 0.000 0.447 401 D N -1.548 118.853 120.400 0.001 0.000 2.408 401 D HA 0.242 4.887 4.640 0.008 0.000 0.261 401 D C -1.970 174.338 176.300 0.013 0.000 1.190 401 D CA -2.052 51.951 54.000 0.004 0.000 0.910 401 D CB 1.956 42.760 40.800 0.007 0.000 1.097 401 D HN 0.055 nan 8.370 nan 0.000 0.522 402 P HA -0.172 nan 4.420 nan 0.000 0.214 402 P C 1.670 178.995 177.300 0.041 0.000 1.163 402 P CA 0.693 63.799 63.100 0.010 0.000 0.889 402 P CB 0.483 32.170 31.700 -0.022 0.000 0.790 403 V N -0.213 119.717 119.914 0.027 0.000 2.407 403 V HA -0.249 3.876 4.120 0.008 0.000 0.248 403 V C 2.445 178.613 176.094 0.124 0.000 1.055 403 V CA 2.162 64.505 62.300 0.072 0.000 1.049 403 V CB -1.736 30.105 31.823 0.030 0.000 0.662 403 V HN 0.106 nan 8.190 nan 0.000 0.455 404 A N -0.292 122.570 122.820 0.071 0.000 1.902 404 A HA -0.221 4.104 4.320 0.008 0.000 0.217 404 A C 2.409 180.030 177.584 0.063 0.000 1.181 404 A CA 2.504 54.576 52.037 0.058 0.000 0.623 404 A CB -0.950 18.069 19.000 0.031 0.000 0.818 404 A HN 0.490 nan 8.150 nan 0.000 0.443 405 T N -1.575 113.019 114.554 0.066 0.000 2.777 405 T HA -0.147 4.208 4.350 0.008 0.000 0.266 405 T C 1.781 176.533 174.700 0.086 0.000 1.040 405 T CA 1.583 63.718 62.100 0.058 0.000 1.141 405 T CB -0.427 68.470 68.868 0.047 0.000 0.868 405 T HN 0.573 nan 8.240 nan 0.000 0.444 406 Y N 2.340 122.636 120.300 -0.006 0.000 2.128 406 Y HA -0.166 4.389 4.550 0.009 0.000 0.284 406 Y C 2.444 178.366 175.900 0.037 0.000 1.154 406 Y CA 1.355 59.456 58.100 0.001 0.000 1.149 406 Y CB -0.191 38.259 38.460 -0.017 0.000 0.976 406 Y HN 0.015 nan 8.280 nan 0.000 0.505 407 R N -0.128 120.383 120.500 0.019 0.000 2.092 407 R HA -0.088 4.257 4.340 0.008 0.000 0.231 407 R C 2.500 178.753 176.300 -0.078 0.000 1.119 407 R CA 1.045 57.102 56.100 -0.072 0.000 0.970 407 R CB -0.643 29.681 30.300 0.040 0.000 0.864 407 R HN 0.440 nan 8.270 nan 0.000 0.440 408 A N 1.197 123.998 122.820 -0.030 0.000 1.972 408 A HA -0.170 4.155 4.320 0.008 0.000 0.219 408 A C 2.204 179.766 177.584 -0.038 0.000 1.169 408 A CA 1.804 53.827 52.037 -0.025 0.000 0.635 408 A CB -0.448 18.549 19.000 -0.005 0.000 0.810 408 A HN 0.432 nan 8.150 nan 0.000 0.446 409 S N -1.387 114.282 115.700 -0.052 0.000 2.428 409 S HA 0.263 4.739 4.470 0.008 0.000 0.230 409 S C 1.595 176.166 174.600 -0.048 0.000 1.014 409 S CA 1.300 59.480 58.200 -0.034 0.000 0.957 409 S CB -0.698 62.497 63.200 -0.009 0.000 0.784 409 S HN 1.978 nan 8.310 nan 0.000 0.499 410 G N 0.273 109.006 108.800 -0.111 0.000 2.160 410 G HA2 -0.381 3.584 3.960 0.008 0.000 0.251 410 G HA3 -0.381 3.584 3.960 0.008 0.000 0.251 410 G C 0.226 175.061 174.900 -0.107 0.000 1.008 410 G CA 0.490 45.526 45.100 -0.107 0.000 0.724 410 G HN 0.626 nan 8.290 nan 0.000 0.514 411 Y N 0.901 121.031 120.300 -0.284 0.000 2.114 411 Y HA -0.205 4.351 4.550 0.010 0.000 0.282 411 Y C 2.793 178.612 175.900 -0.134 0.000 1.165 411 Y CA 2.830 60.811 58.100 -0.198 0.000 1.148 411 Y CB -0.185 38.153 38.460 -0.203 0.000 0.972 411 Y HN 0.335 nan 8.280 nan 0.000 0.504 412 R N 0.922 121.341 120.500 -0.135 0.000 2.083 412 R HA -0.152 4.193 4.340 0.008 0.000 0.237 412 R C 2.259 178.495 176.300 -0.108 0.000 1.137 412 R CA 1.838 57.909 56.100 -0.048 0.000 0.951 412 R CB -1.245 29.087 30.300 0.054 0.000 0.851 412 R HN 0.417 nan 8.270 nan 0.000 0.434 413 A N 0.714 123.471 122.820 -0.105 0.000 1.972 413 A HA -0.146 4.179 4.320 0.008 0.000 0.219 413 A C 2.259 179.777 177.584 -0.109 0.000 1.169 413 A CA 1.524 53.512 52.037 -0.082 0.000 0.635 413 A CB -0.631 18.331 19.000 -0.063 0.000 0.810 413 A HN 0.444 nan 8.150 nan 0.000 0.446 414 R N 0.312 120.713 120.500 -0.165 0.000 2.070 414 R HA -0.131 4.214 4.340 0.008 0.000 0.233 414 R C 2.022 178.198 176.300 -0.208 0.000 1.137 414 R CA 2.382 58.374 56.100 -0.181 0.000 0.945 414 R CB -0.634 29.535 30.300 -0.218 0.000 0.845 414 R HN 0.484 nan 8.270 nan 0.000 0.430 415 V N -1.368 118.347 119.914 -0.332 0.000 2.759 415 V HA 0.043 4.168 4.120 0.008 0.000 0.256 415 V C 2.339 178.365 176.094 -0.115 0.000 1.080 415 V CA 1.452 63.604 62.300 -0.247 0.000 1.101 415 V CB -0.915 30.714 31.823 -0.323 0.000 0.698 415 V HN 0.402 nan 8.190 nan 0.000 0.477 416 A N 0.824 123.587 122.820 -0.095 0.000 1.930 416 A HA 0.137 4.462 4.320 0.008 0.000 0.217 416 A C 2.437 180.001 177.584 -0.034 0.000 1.175 416 A CA 2.046 54.059 52.037 -0.041 0.000 0.627 416 A CB -0.850 18.133 19.000 -0.028 0.000 0.815 416 A HN 0.886 nan 8.150 nan 0.000 0.443 417 A N -0.181 122.610 122.820 -0.048 0.000 1.970 417 A HA -0.054 4.271 4.320 0.008 0.000 0.216 417 A C 1.837 179.405 177.584 -0.028 0.000 1.170 417 A CA 1.327 53.344 52.037 -0.033 0.000 0.645 417 A CB -0.342 18.636 19.000 -0.037 0.000 0.816 417 A HN 0.624 nan 8.150 nan 0.000 0.447 418 E N -0.435 119.741 120.200 -0.040 0.000 2.299 418 E HA -0.007 4.348 4.350 0.008 0.000 0.193 418 E C 0.326 176.920 176.600 -0.010 0.000 0.998 418 E CA 0.256 56.641 56.400 -0.026 0.000 0.851 418 E CB 0.109 29.787 29.700 -0.037 0.000 0.795 418 E HN 0.486 nan 8.360 nan 0.000 0.492 419 R N 1.167 121.661 120.500 -0.010 0.000 2.664 419 R HA 0.348 4.693 4.340 0.008 0.000 0.286 419 R C -2.546 173.761 176.300 0.012 0.000 0.967 419 R CA -2.150 53.955 56.100 0.009 0.000 0.933 419 R CB 0.868 31.177 30.300 0.016 0.000 1.146 419 R HN -0.131 nan 8.270 nan 0.000 0.468 420 P HA -0.003 nan 4.420 nan 0.000 0.270 420 P C -0.723 176.590 177.300 0.022 0.000 1.227 420 P CA 0.038 63.150 63.100 0.020 0.000 0.788 420 P CB 0.575 32.289 31.700 0.024 0.000 0.926 421 A N 0.000 122.833 122.820 0.022 0.000 2.254 421 A HA 0.000 4.325 4.320 0.008 0.000 0.244 421 A CA 0.000 52.053 52.037 0.026 0.000 0.836 421 A CB 0.000 19.014 19.000 0.024 0.000 0.831 421 A HN 0.000 nan 8.150 nan 0.000 0.486