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 3m0y_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 AHMIDQAHNV 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 0.000 176.471 176.600 -0.215 0.000 1.382 3 E CA 0.000 56.393 56.400 -0.011 0.000 0.976 3 E CB 0.000 29.723 29.700 0.038 0.000 0.812 4 F N 1.144 121.102 119.950 0.013 0.000 2.460 4 F HA 0.440 4.966 4.527 -0.001 0.000 0.341 4 F C 1.302 177.119 175.800 0.029 0.000 1.130 4 F CA -1.047 56.958 58.000 0.009 0.000 0.962 4 F CB 1.525 40.528 39.000 0.004 0.000 1.171 4 F HN 0.363 nan 8.300 nan 0.000 0.436 5 R N 1.642 122.226 120.500 0.140 0.000 2.120 5 R HA 0.044 4.384 4.340 -0.001 0.000 0.234 5 R C 0.369 176.769 176.300 0.167 0.000 1.123 5 R CA 0.964 57.152 56.100 0.146 0.000 0.975 5 R CB -0.000 30.314 30.300 0.024 0.000 0.866 5 R HN 0.346 nan 8.270 nan 0.000 0.446 6 I N 1.125 121.774 120.570 0.131 0.000 2.354 6 I HA 0.237 4.407 4.170 -0.001 0.000 0.292 6 I C 0.237 176.426 176.117 0.119 0.000 0.989 6 I CA -1.646 59.723 61.300 0.114 0.000 1.188 6 I CB 1.114 39.155 38.000 0.068 0.000 1.342 6 I HN -0.075 nan 8.210 nan 0.000 0.457 7 A N 6.099 128.964 122.820 0.075 0.000 2.567 7 A HA 0.012 4.331 4.320 -0.001 0.000 0.240 7 A C 1.260 178.822 177.584 -0.037 0.000 1.053 7 A CA 0.149 52.195 52.037 0.014 0.000 0.755 7 A CB 0.029 19.033 19.000 0.006 0.000 0.978 7 A HN 0.824 nan 8.150 nan 0.000 0.507 8 Q N 1.131 120.845 119.800 -0.144 0.000 2.234 8 Q HA -0.205 4.134 4.340 -0.001 0.000 0.206 8 Q C 1.098 177.031 176.000 -0.111 0.000 0.980 8 Q CA 1.553 57.238 55.803 -0.197 0.000 0.869 8 Q CB -0.088 28.410 28.738 -0.401 0.000 0.912 8 Q HN 0.992 nan 8.270 nan 0.000 0.436 9 D N -0.192 120.156 120.400 -0.086 0.000 2.234 9 D HA -0.094 4.546 4.640 -0.001 0.000 0.205 9 D C 1.725 178.004 176.300 -0.035 0.000 0.962 9 D CA 0.592 54.558 54.000 -0.058 0.000 0.855 9 D CB -0.287 40.484 40.800 -0.049 0.000 0.951 9 D HN 0.084 nan 8.370 nan 0.000 0.500 10 V N 0.596 120.495 119.914 -0.025 0.000 2.453 10 V HA -0.162 3.958 4.120 -0.001 0.000 0.247 10 V C 2.793 178.883 176.094 -0.007 0.000 1.048 10 V CA 0.972 63.266 62.300 -0.011 0.000 1.049 10 V CB -0.118 31.706 31.823 0.001 0.000 0.672 10 V HN 0.107 nan 8.190 nan 0.000 0.457 11 V N 0.491 120.401 119.914 -0.007 0.000 2.307 11 V HA -0.235 3.885 4.120 -0.001 0.000 0.245 11 V C 2.737 178.825 176.094 -0.010 0.000 1.045 11 V CA 2.040 64.340 62.300 0.000 0.000 1.024 11 V CB -1.157 30.671 31.823 0.009 0.000 0.651 11 V HN 0.543 nan 8.190 nan 0.000 0.449 12 A N -0.054 122.752 122.820 -0.024 0.000 1.902 12 A HA -0.266 4.054 4.320 -0.001 0.000 0.217 12 A C 2.422 179.994 177.584 -0.020 0.000 1.181 12 A CA 2.141 54.162 52.037 -0.026 0.000 0.623 12 A CB -0.592 18.386 19.000 -0.037 0.000 0.818 12 A HN 0.478 nan 8.150 nan 0.000 0.443 13 R N -0.466 120.023 120.500 -0.019 0.000 2.070 13 R HA -0.150 4.189 4.340 -0.001 0.000 0.233 13 R C 1.722 178.016 176.300 -0.010 0.000 1.137 13 R CA 1.699 57.790 56.100 -0.015 0.000 0.945 13 R CB -0.245 30.047 30.300 -0.014 0.000 0.845 13 R HN 0.418 nan 8.270 nan 0.000 0.430 14 E N 0.233 120.429 120.200 -0.006 0.000 2.338 14 E HA -0.113 4.237 4.350 -0.001 0.000 0.197 14 E C 1.348 177.946 176.600 -0.003 0.000 1.007 14 E CA 0.827 57.225 56.400 -0.002 0.000 0.849 14 E CB -0.225 29.479 29.700 0.005 0.000 0.774 14 E HN 0.530 nan 8.360 nan 0.000 0.506 15 N N 0.496 119.192 118.700 -0.007 0.000 2.220 15 N HA -0.089 4.651 4.740 -0.001 0.000 0.182 15 N C 1.186 176.688 175.510 -0.013 0.000 1.023 15 N CA 0.546 53.590 53.050 -0.010 0.000 0.856 15 N CB 0.177 38.657 38.487 -0.013 0.000 0.997 15 N HN 0.019 nan 8.380 nan 0.000 0.429 16 D N 1.142 121.534 120.400 -0.014 0.000 2.149 16 D HA -0.176 4.464 4.640 -0.001 0.000 0.198 16 D C 1.768 178.060 176.300 -0.012 0.000 0.990 16 D CA 0.847 54.838 54.000 -0.015 0.000 0.839 16 D CB -0.217 40.574 40.800 -0.015 0.000 0.948 16 D HN 0.200 nan 8.370 nan 0.000 0.460 17 R N 0.629 121.123 120.500 -0.010 0.000 2.159 17 R HA -0.061 4.278 4.340 -0.001 0.000 0.237 17 R C 1.329 177.625 176.300 -0.007 0.000 1.131 17 R CA 1.018 57.114 56.100 -0.008 0.000 0.982 17 R CB 0.184 30.480 30.300 -0.006 0.000 0.868 17 R HN 0.131 nan 8.270 nan 0.000 0.453 18 R N -1.559 118.937 120.500 -0.007 0.000 2.476 18 R HA 0.241 4.581 4.340 -0.001 0.000 0.276 18 R C 1.650 177.945 176.300 -0.009 0.000 0.941 18 R CA 0.365 56.462 56.100 -0.006 0.000 1.088 18 R CB 0.687 30.984 30.300 -0.005 0.000 1.216 18 R HN 0.076 nan 8.270 nan 0.000 0.533 19 A N 1.007 123.820 122.820 -0.013 0.000 1.908 19 A HA -0.208 4.112 4.320 -0.001 0.000 0.218 19 A C 2.146 179.723 177.584 -0.012 0.000 1.181 19 A CA 2.062 54.089 52.037 -0.018 0.000 0.627 19 A CB -0.487 18.500 19.000 -0.022 0.000 0.818 19 A HN 0.260 nan 8.150 nan 0.000 0.445 20 S N -0.424 115.271 115.700 -0.008 0.000 2.348 20 S HA -0.070 4.399 4.470 -0.001 0.000 0.221 20 S C 2.230 176.832 174.600 0.002 0.000 1.033 20 S CA 1.732 59.929 58.200 -0.004 0.000 1.010 20 S CB -0.555 62.643 63.200 -0.004 0.000 0.891 20 S HN 0.871 nan 8.310 nan 0.000 0.442 21 A N 1.425 124.246 122.820 0.001 0.000 1.908 21 A HA -0.043 4.276 4.320 -0.001 0.000 0.218 21 A C 2.179 179.771 177.584 0.014 0.000 1.181 21 A CA 1.773 53.813 52.037 0.005 0.000 0.627 21 A CB -0.979 18.021 19.000 0.001 0.000 0.818 21 A HN 0.580 nan 8.150 nan 0.000 0.445 22 L N 0.016 121.246 121.223 0.012 0.000 2.017 22 L HA -0.147 4.192 4.340 -0.001 0.000 0.208 22 L C 2.275 179.177 176.870 0.054 0.000 1.073 22 L CA 2.695 57.551 54.840 0.026 0.000 0.745 22 L CB -0.678 41.382 42.059 0.000 0.000 0.894 22 L HN 0.474 nan 8.230 nan 0.000 0.432 23 K N -0.881 119.537 120.400 0.029 0.000 2.063 23 K HA -0.203 4.116 4.320 -0.001 0.000 0.208 23 K C 1.962 178.607 176.600 0.075 0.000 1.048 23 K CA 1.604 57.919 56.287 0.047 0.000 0.928 23 K CB -0.040 32.470 32.500 0.016 0.000 0.713 23 K HN 0.349 nan 8.250 nan 0.000 0.442 24 E N 1.057 121.284 120.200 0.045 0.000 2.077 24 E HA -0.179 4.170 4.350 -0.001 0.000 0.193 24 E C 1.768 178.390 176.600 0.036 0.000 0.989 24 E CA 1.185 57.605 56.400 0.033 0.000 0.800 24 E CB -0.235 29.474 29.700 0.015 0.000 0.746 24 E HN 0.426 nan 8.360 nan 0.000 0.452 25 D N -0.248 120.179 120.400 0.044 0.000 2.123 25 D HA -0.137 4.503 4.640 -0.001 0.000 0.200 25 D C 1.932 178.259 176.300 0.045 0.000 0.976 25 D CA 0.682 54.700 54.000 0.030 0.000 0.831 25 D CB -0.374 40.442 40.800 0.027 0.000 0.974 25 D HN 0.196 nan 8.370 nan 0.000 0.469 26 Y N 2.076 122.360 120.300 -0.027 0.000 2.145 26 Y HA -0.156 4.393 4.550 -0.001 0.000 0.286 26 Y C 2.165 178.050 175.900 -0.024 0.000 1.145 26 Y CA 1.589 59.673 58.100 -0.026 0.000 1.148 26 Y CB 0.084 38.531 38.460 -0.022 0.000 0.981 26 Y HN -0.045 nan 8.280 nan 0.000 0.507 27 E N -0.314 119.954 120.200 0.114 0.000 2.106 27 E HA -0.198 4.151 4.350 -0.001 0.000 0.192 27 E C 2.342 178.915 176.600 -0.044 0.000 0.984 27 E CA 0.869 57.291 56.400 0.036 0.000 0.806 27 E CB -0.302 29.435 29.700 0.061 0.000 0.750 27 E HN 0.558 nan 8.360 nan 0.000 0.458 28 A N 1.478 124.275 122.820 -0.039 0.000 1.898 28 A HA -0.157 4.162 4.320 -0.001 0.000 0.216 28 A C 2.184 179.712 177.584 -0.093 0.000 1.181 28 A CA 1.000 53.005 52.037 -0.054 0.000 0.620 28 A CB -0.495 18.481 19.000 -0.040 0.000 0.819 28 A HN 0.213 nan 8.150 nan 0.000 0.442 29 L N 0.221 121.363 121.223 -0.135 0.000 2.056 29 L HA 0.014 4.354 4.340 -0.001 0.000 0.207 29 L C 2.355 179.097 176.870 -0.213 0.000 1.078 29 L CA 2.272 57.006 54.840 -0.177 0.000 0.749 29 L CB -1.155 40.774 42.059 -0.216 0.000 0.901 29 L HN 0.293 nan 8.230 nan 0.000 0.433 30 G N -1.041 107.589 108.800 -0.283 0.000 2.422 30 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.218 30 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.218 30 G C 1.578 176.398 174.900 -0.133 0.000 1.146 30 G CA 0.806 45.757 45.100 -0.248 0.000 0.769 30 G HN 0.632 nan 8.290 nan 0.000 0.547 31 A N 1.027 123.787 122.820 -0.101 0.000 1.898 31 A HA -0.078 4.242 4.320 -0.001 0.000 0.216 31 A C 2.213 179.758 177.584 -0.065 0.000 1.181 31 A CA 1.800 53.798 52.037 -0.065 0.000 0.620 31 A CB -0.537 18.434 19.000 -0.049 0.000 0.819 31 A HN 0.438 nan 8.150 nan 0.000 0.442 32 N N 0.517 119.171 118.700 -0.077 0.000 2.084 32 N HA -0.120 4.620 4.740 -0.001 0.000 0.190 32 N C 1.757 177.226 175.510 -0.069 0.000 1.030 32 N CA 1.658 54.667 53.050 -0.069 0.000 0.849 32 N CB -0.290 38.151 38.487 -0.077 0.000 1.012 32 N HN 0.491 nan 8.380 nan 0.000 0.423 33 L N 0.800 121.971 121.223 -0.087 0.000 2.083 33 L HA -0.094 4.246 4.340 -0.001 0.000 0.209 33 L C 2.741 179.575 176.870 -0.060 0.000 1.083 33 L CA 1.187 55.979 54.840 -0.079 0.000 0.752 33 L CB -0.567 41.430 42.059 -0.104 0.000 0.899 33 L HN 0.183 nan 8.230 nan 0.000 0.433 34 A N 0.090 122.874 122.820 -0.060 0.000 1.933 34 A HA -0.205 4.114 4.320 -0.001 0.000 0.218 34 A C 2.365 179.929 177.584 -0.033 0.000 1.175 34 A CA 1.402 53.414 52.037 -0.043 0.000 0.628 34 A CB -0.470 18.506 19.000 -0.040 0.000 0.814 34 A HN 0.327 nan 8.150 nan 0.000 0.444 35 R N -0.930 119.549 120.500 -0.035 0.000 2.189 35 R HA -0.022 4.318 4.340 -0.001 0.000 0.223 35 R C 1.542 177.827 176.300 -0.024 0.000 1.092 35 R CA 1.191 57.275 56.100 -0.028 0.000 0.989 35 R CB -0.130 30.153 30.300 -0.029 0.000 0.876 35 R HN 0.436 nan 8.270 nan 0.000 0.457 36 R N -0.586 119.897 120.500 -0.028 0.000 2.359 36 R HA 0.120 4.460 4.340 -0.001 0.000 0.231 36 R C 0.646 176.935 176.300 -0.019 0.000 0.913 36 R CA 0.455 56.542 56.100 -0.021 0.000 1.075 36 R CB 0.850 31.135 30.300 -0.026 0.000 1.087 36 R HN 0.279 nan 8.270 nan 0.000 0.515 37 G N 0.667 109.454 108.800 -0.021 0.000 2.176 37 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.252 37 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.252 37 G C -0.144 174.743 174.900 -0.022 0.000 1.024 37 G CA 0.106 45.195 45.100 -0.019 0.000 0.755 37 G HN 0.161 nan 8.290 nan 0.000 0.507 38 V N 0.387 120.283 119.914 -0.030 0.000 2.540 38 V HA 0.508 4.628 4.120 -0.001 0.000 0.302 38 V C -0.316 175.753 176.094 -0.042 0.000 1.035 38 V CA -0.920 61.359 62.300 -0.035 0.000 0.873 38 V CB 1.987 33.783 31.823 -0.044 0.000 0.992 38 V HN 0.319 nan 8.190 nan 0.000 0.428 39 D N 3.610 123.990 120.400 -0.033 0.000 2.365 39 D HA 0.179 4.819 4.640 -0.001 0.000 0.237 39 D C 1.000 177.277 176.300 -0.038 0.000 1.190 39 D CA -0.089 53.894 54.000 -0.029 0.000 0.867 39 D CB 1.215 42.008 40.800 -0.011 0.000 1.050 39 D HN 0.553 nan 8.370 nan 0.000 0.491 40 I N 3.448 123.977 120.570 -0.068 0.000 2.335 40 I HA -0.243 3.926 4.170 -0.001 0.000 0.251 40 I C 1.524 177.636 176.117 -0.008 0.000 1.129 40 I CA 1.158 62.399 61.300 -0.099 0.000 1.402 40 I CB 0.359 38.205 38.000 -0.256 0.000 1.069 40 I HN 0.357 nan 8.210 nan 0.000 0.424 41 E N 0.988 121.211 120.200 0.038 0.000 2.110 41 E HA -0.204 4.145 4.350 -0.001 0.000 0.193 41 E C 2.206 178.837 176.600 0.052 0.000 0.988 41 E CA 1.325 57.775 56.400 0.084 0.000 0.804 41 E CB -0.347 29.397 29.700 0.074 0.000 0.745 41 E HN 0.657 nan 8.360 nan 0.000 0.458 42 A N 0.725 123.559 122.820 0.023 0.000 1.969 42 A HA -0.103 4.217 4.320 -0.001 0.000 0.218 42 A C 2.562 180.151 177.584 0.008 0.000 1.169 42 A CA 1.202 53.249 52.037 0.016 0.000 0.635 42 A CB -0.388 18.615 19.000 0.005 0.000 0.810 42 A HN 0.136 nan 8.150 nan 0.000 0.445 43 V N -0.569 119.340 119.914 -0.008 0.000 2.323 43 V HA -0.179 3.940 4.120 -0.001 0.000 0.244 43 V C 2.694 178.789 176.094 0.002 0.000 1.041 43 V CA 2.355 64.634 62.300 -0.035 0.000 1.025 43 V CB -1.315 30.468 31.823 -0.067 0.000 0.656 43 V HN 0.558 nan 8.190 nan 0.000 0.451 44 T N 0.733 115.314 114.554 0.045 0.000 2.759 44 T HA -0.176 4.174 4.350 -0.001 0.000 0.269 44 T C 2.069 176.805 174.700 0.061 0.000 1.042 44 T CA 1.643 63.790 62.100 0.079 0.000 1.140 44 T CB -0.451 68.509 68.868 0.153 0.000 0.864 44 T HN 0.556 nan 8.240 nan 0.000 0.455 45 A N 1.597 124.450 122.820 0.054 0.000 1.933 45 A HA -0.128 4.191 4.320 -0.001 0.000 0.218 45 A C 2.286 179.902 177.584 0.052 0.000 1.175 45 A CA 1.507 53.572 52.037 0.048 0.000 0.628 45 A CB -0.368 18.657 19.000 0.043 0.000 0.814 45 A HN 0.440 nan 8.150 nan 0.000 0.444 46 K N -0.607 119.832 120.400 0.065 0.000 2.076 46 K HA 0.011 4.330 4.320 -0.001 0.000 0.204 46 K C 1.883 178.594 176.600 0.186 0.000 1.051 46 K CA 1.130 57.489 56.287 0.119 0.000 0.949 46 K CB -0.250 32.325 32.500 0.124 0.000 0.726 46 K HN 0.302 nan 8.250 nan 0.000 0.443 47 V N 2.802 122.807 119.914 0.152 0.000 2.343 47 V HA -0.250 3.870 4.120 -0.001 0.000 0.247 47 V C 2.193 178.329 176.094 0.070 0.000 1.051 47 V CA 2.139 64.538 62.300 0.166 0.000 1.036 47 V CB -0.662 31.205 31.823 0.073 0.000 0.654 47 V HN 0.484 nan 8.190 nan 0.000 0.451 48 E N 0.416 120.637 120.200 0.035 0.000 2.515 48 E HA -0.190 4.160 4.350 -0.001 0.000 0.201 48 E C 1.625 178.163 176.600 -0.102 0.000 1.071 48 E CA 0.874 57.282 56.400 0.014 0.000 0.880 48 E CB -0.181 29.545 29.700 0.043 0.000 0.828 48 E HN 0.564 nan 8.360 nan 0.000 0.540 49 K N 0.054 120.329 120.400 -0.209 0.000 2.358 49 K HA 0.132 4.452 4.320 -0.001 0.000 0.200 49 K C -0.386 175.648 176.600 -0.944 0.000 1.030 49 K CA -0.366 55.621 56.287 -0.500 0.000 1.097 49 K CB 0.346 32.733 32.500 -0.188 0.000 0.862 49 K HN 0.046 nan 8.250 nan 0.000 0.534 50 F N 1.659 121.150 119.950 -0.764 0.000 2.421 50 F HA 0.290 4.817 4.527 -0.001 0.000 0.358 50 F C -0.661 174.753 175.800 -0.645 0.000 1.115 50 F CA -0.817 56.749 58.000 -0.723 0.000 1.160 50 F CB 0.302 38.895 39.000 -0.678 0.000 1.123 50 F HN -0.236 nan 8.300 nan 0.000 0.508 51 F N 5.125 124.623 119.950 -0.752 0.000 2.561 51 F HA 0.695 5.221 4.527 -0.001 0.000 0.321 51 F C -0.523 174.948 175.800 -0.549 0.000 1.065 51 F CA -1.468 56.255 58.000 -0.461 0.000 0.934 51 F CB 1.604 40.452 39.000 -0.254 0.000 1.215 51 F HN 0.218 nan 8.300 nan 0.000 0.471 52 V N 1.700 121.607 119.914 -0.013 0.000 2.686 52 V HA 0.851 4.971 4.120 -0.001 0.000 0.306 52 V C -0.823 175.314 176.094 0.071 0.000 1.065 52 V CA -0.775 61.566 62.300 0.069 0.000 0.894 52 V CB 1.467 33.390 31.823 0.166 0.000 1.004 52 V HN 1.062 nan 8.190 nan 0.000 0.424 53 A N 5.803 128.672 122.820 0.082 0.000 2.388 53 A HA 0.666 4.985 4.320 -0.001 0.000 0.257 53 A C 0.006 177.584 177.584 -0.010 0.000 1.095 53 A CA 0.189 52.239 52.037 0.022 0.000 0.791 53 A CB 0.769 19.795 19.000 0.044 0.000 1.029 53 A HN 1.887 nan 8.150 nan 0.000 0.489 54 V N 0.601 120.473 119.914 -0.069 0.000 2.539 54 V HA 0.653 4.773 4.120 -0.001 0.000 0.292 54 V C -2.497 173.458 176.094 -0.233 0.000 1.045 54 V CA -2.367 59.857 62.300 -0.127 0.000 0.945 54 V CB 1.324 33.075 31.823 -0.119 0.000 0.993 54 V HN 0.771 nan 8.190 nan 0.000 0.464 55 P HA 0.198 nan 4.420 nan 0.000 0.287 55 P C 0.895 177.802 177.300 -0.654 0.000 1.294 55 P CA 0.025 62.537 63.100 -0.979 0.000 0.776 55 P CB 1.700 32.434 31.700 -1.610 0.000 0.889 56 S N 3.312 118.834 115.700 -0.297 0.000 2.387 56 S HA -0.194 4.275 4.470 -0.001 0.000 0.230 56 S C 1.419 176.081 174.600 0.104 0.000 1.035 56 S CA 0.896 59.121 58.200 0.041 0.000 1.014 56 S CB -1.498 61.871 63.200 0.281 0.000 0.836 56 S HN 0.687 nan 8.310 nan 0.000 0.466 57 W N 1.526 122.935 121.300 0.181 0.000 3.204 57 W HA 0.609 5.268 4.660 -0.001 0.000 0.249 57 W C 1.417 177.966 176.519 0.050 0.000 1.322 57 W CA -0.328 57.073 57.345 0.093 0.000 1.593 57 W CB -0.567 29.007 29.460 0.189 0.000 1.122 57 W HN 0.240 nan 8.180 nan 0.000 0.710 58 G N 0.099 108.778 108.800 -0.201 0.000 3.192 58 G HA2 0.049 4.008 3.960 -0.001 0.000 0.239 58 G HA3 0.049 4.008 3.960 -0.001 0.000 0.239 58 G C 0.958 175.922 174.900 0.106 0.000 1.084 58 G CA 0.259 45.330 45.100 -0.048 0.000 0.784 58 G HN 0.196 nan 8.290 nan 0.000 0.540 59 V N 0.927 120.854 119.914 0.021 0.000 2.871 59 V HA 0.181 4.300 4.120 -0.001 0.000 0.256 59 V C 1.837 177.967 176.094 0.059 0.000 1.082 59 V CA 1.306 63.619 62.300 0.022 0.000 1.105 59 V CB -0.139 31.694 31.823 0.016 0.000 0.713 59 V HN 0.315 nan 8.190 nan 0.000 0.473 60 G N -0.605 108.237 108.800 0.071 0.000 2.462 60 G HA2 0.422 4.381 3.960 -0.001 0.000 0.319 60 G HA3 0.422 4.381 3.960 -0.001 0.000 0.319 60 G C -0.280 174.673 174.900 0.089 0.000 1.171 60 G CA -0.224 44.916 45.100 0.066 0.000 0.920 60 G HN 0.145 nan 8.290 nan 0.000 0.499 61 T N 0.403 115.007 114.554 0.083 0.000 2.916 61 T HA 0.434 4.784 4.350 -0.001 0.000 0.303 61 T C 1.015 175.759 174.700 0.073 0.000 1.025 61 T CA 0.591 62.752 62.100 0.102 0.000 1.142 61 T CB 1.050 69.981 68.868 0.104 0.000 0.947 61 T HN 0.714 nan 8.240 nan 0.000 0.544 62 G N 0.774 109.622 108.800 0.080 0.000 2.535 62 G HA2 0.717 4.677 3.960 -0.001 0.000 0.303 62 G HA3 0.717 4.677 3.960 -0.001 0.000 0.303 62 G C -0.051 174.879 174.900 0.051 0.000 1.237 62 G CA -0.322 44.804 45.100 0.043 0.000 0.986 62 G HN 0.989 nan 8.290 nan 0.000 0.494 63 G N -2.041 106.779 108.800 0.033 0.000 2.663 63 G HA2 0.712 4.671 3.960 -0.001 0.000 0.299 63 G HA3 0.712 4.671 3.960 -0.001 0.000 0.299 63 G C -0.492 174.434 174.900 0.043 0.000 1.372 63 G CA 0.404 45.523 45.100 0.032 0.000 0.781 63 G HN 1.174 nan 8.290 nan 0.000 0.491 64 T N -3.055 111.531 114.554 0.052 0.000 2.807 64 T HA 0.464 4.813 4.350 -0.001 0.000 0.277 64 T C 1.400 176.103 174.700 0.004 0.000 1.006 64 T CA -0.129 62.014 62.100 0.071 0.000 1.006 64 T CB 1.665 70.640 68.868 0.177 0.000 1.274 64 T HN 0.808 nan 8.240 nan 0.000 0.569 65 R N -0.572 119.880 120.500 -0.079 0.000 2.285 65 R HA 0.117 4.456 4.340 -0.001 0.000 0.213 65 R C 1.094 177.204 176.300 -0.317 0.000 1.068 65 R CA 1.106 57.071 56.100 -0.224 0.000 1.004 65 R CB -0.698 29.400 30.300 -0.336 0.000 0.873 65 R HN 0.493 nan 8.270 nan 0.000 0.467 66 F N 0.810 120.762 119.950 0.003 0.000 2.530 66 F HA 0.410 4.936 4.527 -0.001 0.000 0.292 66 F C 1.034 176.791 175.800 -0.073 0.000 1.109 66 F CA 0.525 58.519 58.000 -0.011 0.000 1.450 66 F CB 0.493 39.504 39.000 0.018 0.000 1.114 66 F HN 0.233 nan 8.300 nan 0.000 0.560 67 A N -0.309 122.525 122.820 0.022 0.000 2.517 67 A HA 0.594 4.914 4.320 -0.001 0.000 0.296 67 A C -1.265 176.115 177.584 -0.339 0.000 0.983 67 A CA -0.910 50.984 52.037 -0.238 0.000 0.634 67 A CB 0.781 19.504 19.000 -0.463 0.000 1.341 67 A HN 0.054 nan 8.150 nan 0.000 0.438 68 R N 0.130 120.347 120.500 -0.473 0.000 2.575 68 R HA 0.723 5.063 4.340 -0.001 0.000 0.293 68 R C -2.094 173.947 176.300 -0.432 0.000 0.983 68 R CA -0.493 55.420 56.100 -0.312 0.000 0.887 68 R CB 0.869 31.088 30.300 -0.135 0.000 1.184 68 R HN 0.600 nan 8.270 nan 0.000 0.445 69 F N 5.678 125.657 119.950 0.048 0.000 2.453 69 F HA 0.344 4.870 4.527 -0.001 0.000 0.358 69 F C -1.659 174.167 175.800 0.042 0.000 1.129 69 F CA -2.076 55.950 58.000 0.044 0.000 1.200 69 F CB 1.016 40.043 39.000 0.045 0.000 1.431 69 F HN 0.321 nan 8.300 nan 0.000 0.503 70 P HA 0.180 nan 4.420 nan 0.000 0.268 70 P C 0.371 177.742 177.300 0.117 0.000 1.208 70 P CA 0.106 63.275 63.100 0.114 0.000 0.777 70 P CB 1.398 33.140 31.700 0.069 0.000 0.875 71 G N 0.976 109.835 108.800 0.098 0.000 2.606 71 G HA2 0.544 4.504 3.960 -0.001 0.000 0.262 71 G HA3 0.544 4.504 3.960 -0.001 0.000 0.262 71 G C -0.357 174.583 174.900 0.067 0.000 1.394 71 G CA -0.373 44.777 45.100 0.085 0.000 1.044 71 G HN 0.674 nan 8.290 nan 0.000 0.553 72 T N -3.653 110.935 114.554 0.057 0.000 2.918 72 T HA 0.475 4.824 4.350 -0.001 0.000 0.283 72 T C 1.125 175.847 174.700 0.038 0.000 1.001 72 T CA 0.646 62.770 62.100 0.040 0.000 1.041 72 T CB 1.174 70.058 68.868 0.026 0.000 1.028 72 T HN 2.160 nan 8.240 nan 0.000 0.511 73 G N 1.220 110.033 108.800 0.022 0.000 2.249 73 G HA2 -0.199 3.760 3.960 -0.001 0.000 0.273 73 G HA3 -0.199 3.760 3.960 -0.001 0.000 0.273 73 G C -0.055 174.867 174.900 0.038 0.000 1.036 73 G CA -0.147 44.961 45.100 0.012 0.000 0.824 73 G HN 0.879 nan 8.290 nan 0.000 0.504 74 E N 0.907 121.133 120.200 0.044 0.000 2.414 74 E HA 0.172 4.522 4.350 -0.001 0.000 0.263 74 E C -1.667 174.964 176.600 0.053 0.000 1.000 74 E CA -1.288 55.144 56.400 0.053 0.000 0.914 74 E CB 0.673 30.400 29.700 0.046 0.000 0.948 74 E HN 0.355 nan 8.360 nan 0.000 0.444 75 P HA 0.082 nan 4.420 nan 0.000 0.268 75 P C 0.064 177.401 177.300 0.062 0.000 1.204 75 P CA 0.092 63.235 63.100 0.072 0.000 0.768 75 P CB 0.684 32.433 31.700 0.083 0.000 0.842 76 R N 1.637 122.180 120.500 0.072 0.000 2.200 76 R HA 0.250 4.589 4.340 -0.001 0.000 0.208 76 R C 1.321 177.669 176.300 0.079 0.000 1.033 76 R CA 0.849 56.990 56.100 0.068 0.000 1.000 76 R CB 0.104 30.447 30.300 0.071 0.000 0.906 76 R HN 0.674 nan 8.270 nan 0.000 0.462 77 G N -0.755 108.104 108.800 0.099 0.000 2.554 77 G HA2 0.131 4.090 3.960 -0.001 0.000 0.306 77 G HA3 0.131 4.090 3.960 -0.001 0.000 0.306 77 G C -0.238 174.711 174.900 0.081 0.000 1.320 77 G CA -0.743 44.416 45.100 0.098 0.000 0.800 77 G HN -0.033 nan 8.290 nan 0.000 0.481 78 I N -0.396 120.181 120.570 0.011 0.000 2.264 78 I HA -0.019 4.151 4.170 -0.001 0.000 0.248 78 I C 2.251 178.305 176.117 -0.105 0.000 1.111 78 I CA 1.663 62.917 61.300 -0.078 0.000 1.382 78 I CB -0.419 37.452 38.000 -0.216 0.000 1.060 78 I HN 0.399 nan 8.210 nan 0.000 0.418 79 F N 0.726 120.741 119.950 0.108 0.000 2.146 79 F HA -0.167 4.359 4.527 -0.001 0.000 0.298 79 F C 2.375 178.231 175.800 0.092 0.000 1.096 79 F CA 1.561 59.620 58.000 0.099 0.000 1.275 79 F CB -0.956 38.093 39.000 0.081 0.000 1.008 79 F HN 0.113 nan 8.300 nan 0.000 0.480 80 D N 0.237 120.784 120.400 0.246 0.000 2.144 80 D HA -0.125 4.514 4.640 -0.001 0.000 0.200 80 D C 2.123 178.514 176.300 0.151 0.000 0.978 80 D CA 1.053 55.159 54.000 0.177 0.000 0.833 80 D CB -0.257 40.624 40.800 0.135 0.000 0.961 80 D HN 0.258 nan 8.370 nan 0.000 0.470 81 K N 0.264 120.737 120.400 0.123 0.000 2.057 81 K HA -0.057 4.263 4.320 -0.001 0.000 0.207 81 K C 2.308 178.960 176.600 0.088 0.000 1.049 81 K CA 0.586 56.931 56.287 0.096 0.000 0.931 81 K CB -0.105 32.446 32.500 0.085 0.000 0.714 81 K HN 0.155 nan 8.250 nan 0.000 0.440 82 L N 1.048 122.333 121.223 0.103 0.000 2.083 82 L HA -0.213 4.126 4.340 -0.001 0.000 0.209 82 L C 1.886 178.807 176.870 0.085 0.000 1.083 82 L CA 1.052 55.947 54.840 0.091 0.000 0.752 82 L CB -0.485 41.658 42.059 0.141 0.000 0.899 82 L HN 0.182 nan 8.230 nan 0.000 0.433 83 D N 0.185 120.666 120.400 0.135 0.000 2.123 83 D HA -0.185 4.454 4.640 -0.001 0.000 0.196 83 D C 1.774 178.157 176.300 0.138 0.000 0.992 83 D CA 1.301 55.389 54.000 0.147 0.000 0.833 83 D CB -0.183 40.734 40.800 0.196 0.000 0.954 83 D HN 0.289 nan 8.370 nan 0.000 0.455 84 D N -0.429 120.063 120.400 0.153 0.000 2.178 84 D HA -0.075 4.565 4.640 -0.001 0.000 0.202 84 D C 2.132 178.418 176.300 -0.024 0.000 0.974 84 D CA 0.394 54.465 54.000 0.118 0.000 0.841 84 D CB -0.493 40.399 40.800 0.154 0.000 0.953 84 D HN 0.221 nan 8.370 nan 0.000 0.478 85 C N 0.994 120.281 119.300 -0.023 0.000 2.435 85 C HA 0.026 4.486 4.460 -0.001 0.000 0.279 85 C C 2.833 177.760 174.990 -0.104 0.000 1.321 85 C CA 0.568 59.541 59.018 -0.075 0.000 1.752 85 C CB -0.959 26.741 27.740 -0.067 0.000 1.959 85 C HN 0.353 nan 8.230 nan 0.000 0.500 86 A N 0.205 122.974 122.820 -0.085 0.000 1.972 86 A HA -0.082 4.237 4.320 -0.001 0.000 0.219 86 A C 2.239 179.741 177.584 -0.136 0.000 1.169 86 A CA 1.924 53.896 52.037 -0.108 0.000 0.635 86 A CB -0.519 18.437 19.000 -0.072 0.000 0.810 86 A HN 0.388 nan 8.150 nan 0.000 0.446 87 V N 0.231 120.040 119.914 -0.175 0.000 2.323 87 V HA -0.242 3.877 4.120 -0.001 0.000 0.244 87 V C 2.402 178.386 176.094 -0.183 0.000 1.041 87 V CA 1.896 64.055 62.300 -0.234 0.000 1.025 87 V CB -0.665 30.892 31.823 -0.442 0.000 0.656 87 V HN 0.587 nan 8.190 nan 0.000 0.451 88 I N 0.187 120.644 120.570 -0.189 0.000 2.163 88 I HA -0.327 3.842 4.170 -0.001 0.000 0.243 88 I C 2.656 178.699 176.117 -0.124 0.000 1.085 88 I CA 2.048 63.246 61.300 -0.170 0.000 1.347 88 I CB -0.443 37.459 38.000 -0.164 0.000 1.044 88 I HN 0.373 nan 8.210 nan 0.000 0.408 89 Q N 1.184 120.909 119.800 -0.124 0.000 2.079 89 Q HA -0.253 4.087 4.340 -0.001 0.000 0.200 89 Q C 2.150 178.094 176.000 -0.093 0.000 0.974 89 Q CA 1.745 57.478 55.803 -0.116 0.000 0.840 89 Q CB -0.407 28.239 28.738 -0.153 0.000 0.898 89 Q HN 0.477 nan 8.270 nan 0.000 0.430 90 Q N -0.622 119.121 119.800 -0.094 0.000 2.135 90 Q HA -0.138 4.202 4.340 -0.001 0.000 0.204 90 Q C 1.881 177.873 176.000 -0.014 0.000 0.981 90 Q CA 1.589 57.361 55.803 -0.052 0.000 0.856 90 Q CB -0.011 28.707 28.738 -0.033 0.000 0.902 90 Q HN 0.525 nan 8.270 nan 0.000 0.425 91 L N -0.662 120.542 121.223 -0.032 0.000 2.202 91 L HA -0.035 4.304 4.340 -0.001 0.000 0.205 91 L C 2.568 179.429 176.870 -0.014 0.000 1.083 91 L CA 1.448 56.279 54.840 -0.014 0.000 0.790 91 L CB -0.319 41.726 42.059 -0.022 0.000 0.942 91 L HN 0.332 nan 8.230 nan 0.000 0.452 92 T N -4.747 109.790 114.554 -0.027 0.000 3.040 92 T HA 0.044 4.394 4.350 -0.001 0.000 0.252 92 T C 1.162 175.875 174.700 0.023 0.000 1.064 92 T CA -0.305 61.790 62.100 -0.009 0.000 1.110 92 T CB 0.198 69.053 68.868 -0.021 0.000 0.921 92 T HN 0.114 nan 8.240 nan 0.000 0.480 93 R N 0.291 120.798 120.500 0.011 0.000 3.946 93 R HA -0.163 4.177 4.340 -0.001 0.000 0.329 93 R C 0.905 177.287 176.300 0.136 0.000 1.209 93 R CA 0.908 57.032 56.100 0.040 0.000 0.909 93 R CB -2.414 27.927 30.300 0.067 0.000 1.355 93 R HN 0.713 nan 8.270 nan 0.000 0.539 94 A N -0.254 122.635 122.820 0.116 0.000 2.431 94 A HA 0.163 4.482 4.320 -0.001 0.000 0.239 94 A C 0.927 178.602 177.584 0.153 0.000 1.230 94 A CA 0.831 53.009 52.037 0.236 0.000 0.928 94 A CB 0.447 19.540 19.000 0.155 0.000 1.006 94 A HN 0.294 nan 8.150 nan 0.000 0.520 95 T N -2.496 112.056 114.554 -0.004 0.000 3.532 95 T HA 0.333 4.682 4.350 -0.001 0.000 0.241 95 T C -1.776 172.816 174.700 -0.179 0.000 1.238 95 T CA -1.011 61.046 62.100 -0.072 0.000 1.405 95 T CB 0.831 69.658 68.868 -0.069 0.000 0.971 95 T HN 0.111 nan 8.240 nan 0.000 0.640 96 P HA 0.002 nan 4.420 nan 0.000 0.226 96 P C -0.158 176.952 177.300 -0.317 0.000 1.153 96 P CA 0.551 63.422 63.100 -0.381 0.000 0.777 96 P CB 0.240 31.554 31.700 -0.643 0.000 0.794 97 N N -0.356 118.194 118.700 -0.250 0.000 2.319 97 N HA 0.348 5.087 4.740 -0.001 0.000 0.305 97 N C -0.846 174.570 175.510 -0.157 0.000 1.103 97 N CA -0.599 52.319 53.050 -0.220 0.000 0.815 97 N CB 2.728 41.127 38.487 -0.147 0.000 1.288 97 N HN -0.244 nan 8.380 nan 0.000 0.493 98 V N 0.673 120.491 119.914 -0.159 0.000 2.628 98 V HA 0.381 4.501 4.120 -0.001 0.000 0.306 98 V C 0.058 176.224 176.094 0.119 0.000 1.045 98 V CA -0.714 61.561 62.300 -0.042 0.000 0.905 98 V CB 1.910 33.710 31.823 -0.039 0.000 0.997 98 V HN 0.583 nan 8.190 nan 0.000 0.436 99 S N 5.039 120.804 115.700 0.109 0.000 2.438 99 S HA 0.610 5.080 4.470 -0.001 0.000 0.293 99 S C -0.301 174.528 174.600 0.382 0.000 1.141 99 S CA -0.435 57.907 58.200 0.236 0.000 1.080 99 S CB 0.398 63.732 63.200 0.222 0.000 0.978 99 S HN 0.458 nan 8.310 nan 0.000 0.479 100 L N 3.481 124.933 121.223 0.381 0.000 2.379 100 L HA 0.480 4.819 4.340 -0.001 0.000 0.269 100 L C 0.218 177.337 176.870 0.414 0.000 1.084 100 L CA -0.659 54.408 54.840 0.379 0.000 0.802 100 L CB 0.693 42.860 42.059 0.181 0.000 1.175 100 L HN 0.574 nan 8.230 nan 0.000 0.448 101 H N 3.315 122.607 119.070 0.370 0.000 2.609 101 H HA 0.458 5.014 4.556 -0.001 0.000 0.344 101 H C -1.047 174.332 175.328 0.085 0.000 1.040 101 H CA -0.560 55.596 56.048 0.179 0.000 1.216 101 H CB 1.823 31.709 29.762 0.206 0.000 1.529 101 H HN 0.235 nan 8.280 nan 0.000 0.519 102 I N 6.829 127.447 120.570 0.079 0.000 2.441 102 I HA 0.195 4.365 4.170 -0.001 0.000 0.295 102 I C -1.649 174.505 176.117 0.062 0.000 0.994 102 I CA -2.655 58.693 61.300 0.080 0.000 1.144 102 I CB 1.824 39.827 38.000 0.005 0.000 1.314 102 I HN 0.460 nan 8.210 nan 0.000 0.445 103 P HA -0.032 nan 4.420 nan 0.000 0.249 103 P C 1.152 178.570 177.300 0.198 0.000 1.229 103 P CA 0.447 63.604 63.100 0.095 0.000 0.788 103 P CB 0.223 31.974 31.700 0.085 0.000 1.072 104 W N 2.018 123.382 121.300 0.106 0.000 2.304 104 W HA -0.128 4.531 4.660 -0.001 0.000 0.315 104 W C 1.072 177.645 176.519 0.090 0.000 1.233 104 W CA 1.249 58.647 57.345 0.089 0.000 1.261 104 W CB -1.693 27.824 29.460 0.096 0.000 1.150 104 W HN 0.124 nan 8.180 nan 0.000 0.494 105 D N -0.400 120.207 120.400 0.345 0.000 2.342 105 D HA 0.018 4.658 4.640 -0.001 0.000 0.221 105 D C 0.409 176.751 176.300 0.071 0.000 1.101 105 D CA 0.098 54.207 54.000 0.181 0.000 0.837 105 D CB -0.234 40.681 40.800 0.191 0.000 0.938 105 D HN 0.067 nan 8.370 nan 0.000 0.508 106 K N 1.238 121.694 120.400 0.093 0.000 2.484 106 K HA 0.279 4.598 4.320 -0.001 0.000 0.280 106 K C -0.430 176.187 176.600 0.029 0.000 1.013 106 K CA 0.121 56.436 56.287 0.046 0.000 1.029 106 K CB 0.351 32.888 32.500 0.062 0.000 0.902 106 K HN 0.069 nan 8.250 nan 0.000 0.481 107 A N 3.566 126.391 122.820 0.007 0.000 2.544 107 A HA 0.154 4.474 4.320 -0.001 0.000 0.291 107 A C -1.625 175.992 177.584 0.054 0.000 1.055 107 A CA -0.910 51.155 52.037 0.047 0.000 0.651 107 A CB 0.677 19.672 19.000 -0.009 0.000 1.296 107 A HN 0.806 nan 8.150 nan 0.000 0.431 108 D N 1.133 121.605 120.400 0.119 0.000 2.455 108 D HA 0.231 4.871 4.640 -0.001 0.000 0.265 108 D C -1.436 174.908 176.300 0.074 0.000 1.284 108 D CA -0.459 53.598 54.000 0.095 0.000 0.944 108 D CB 0.690 41.560 40.800 0.117 0.000 1.121 108 D HN 0.126 nan 8.370 nan 0.000 0.525 109 P HA -0.210 nan 4.420 nan 0.000 0.217 109 P C 0.822 178.126 177.300 0.007 0.000 1.151 109 P CA 1.575 64.655 63.100 -0.034 0.000 0.849 109 P CB 0.162 31.836 31.700 -0.043 0.000 0.787 110 K N -0.307 120.117 120.400 0.040 0.000 2.097 110 K HA -0.157 4.163 4.320 -0.001 0.000 0.206 110 K C 2.040 178.700 176.600 0.100 0.000 1.049 110 K CA 1.327 57.649 56.287 0.058 0.000 0.933 110 K CB -0.335 32.193 32.500 0.047 0.000 0.717 110 K HN 0.305 nan 8.250 nan 0.000 0.442 111 E N 0.849 121.135 120.200 0.143 0.000 2.107 111 E HA -0.104 4.246 4.350 -0.001 0.000 0.191 111 E C 2.100 178.905 176.600 0.342 0.000 0.982 111 E CA 0.631 57.160 56.400 0.216 0.000 0.809 111 E CB -0.039 29.818 29.700 0.262 0.000 0.756 111 E HN 0.221 nan 8.360 nan 0.000 0.459 112 L N 1.013 122.403 121.223 0.278 0.000 2.017 112 L HA -0.220 4.120 4.340 -0.001 0.000 0.208 112 L C 2.579 179.634 176.870 0.307 0.000 1.073 112 L CA 1.140 56.110 54.840 0.216 0.000 0.745 112 L CB -0.382 41.607 42.059 -0.117 0.000 0.894 112 L HN 0.031 nan 8.230 nan 0.000 0.432 113 K N 0.541 121.063 120.400 0.202 0.000 2.063 113 K HA -0.149 4.171 4.320 -0.001 0.000 0.208 113 K C 2.008 178.746 176.600 0.230 0.000 1.048 113 K CA 1.665 58.123 56.287 0.285 0.000 0.928 113 K CB -0.451 32.143 32.500 0.158 0.000 0.713 113 K HN 0.246 nan 8.250 nan 0.000 0.442 114 A N 0.668 123.593 122.820 0.175 0.000 1.865 114 A HA -0.189 4.131 4.320 -0.001 0.000 0.217 114 A C 2.236 179.901 177.584 0.136 0.000 1.191 114 A CA 2.081 54.194 52.037 0.127 0.000 0.623 114 A CB -0.678 18.381 19.000 0.098 0.000 0.826 114 A HN 0.321 nan 8.150 nan 0.000 0.444 115 R N -0.046 120.577 120.500 0.204 0.000 2.096 115 R HA -0.060 4.279 4.340 -0.001 0.000 0.235 115 R C 2.164 178.555 176.300 0.152 0.000 1.127 115 R CA 1.847 58.069 56.100 0.203 0.000 0.968 115 R CB -1.356 29.166 30.300 0.371 0.000 0.861 115 R HN 0.438 nan 8.270 nan 0.000 0.440 116 G N 0.285 109.201 108.800 0.194 0.000 2.433 116 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.216 116 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.216 116 G C 1.009 175.888 174.900 -0.036 0.000 1.186 116 G CA 1.022 46.140 45.100 0.030 0.000 0.779 116 G HN 0.349 nan 8.290 nan 0.000 0.543 117 D N 1.188 121.602 120.400 0.023 0.000 2.123 117 D HA -0.088 4.551 4.640 -0.001 0.000 0.196 117 D C 2.796 179.076 176.300 -0.032 0.000 0.992 117 D CA 1.324 55.317 54.000 -0.012 0.000 0.833 117 D CB -0.448 40.365 40.800 0.021 0.000 0.954 117 D HN 0.332 nan 8.370 nan 0.000 0.455 118 A N 0.557 123.373 122.820 -0.006 0.000 1.969 118 A HA -0.059 4.261 4.320 -0.001 0.000 0.218 118 A C 2.277 179.825 177.584 -0.060 0.000 1.169 118 A CA 0.721 52.746 52.037 -0.020 0.000 0.635 118 A CB -0.521 18.485 19.000 0.010 0.000 0.810 118 A HN 0.206 nan 8.150 nan 0.000 0.445 119 L N -1.432 119.755 121.223 -0.060 0.000 2.558 119 L HA 0.204 4.543 4.340 -0.001 0.000 0.225 119 L C 1.558 178.331 176.870 -0.162 0.000 1.128 119 L CA 0.503 55.284 54.840 -0.099 0.000 0.868 119 L CB -0.117 41.908 42.059 -0.058 0.000 1.006 119 L HN 0.564 nan 8.230 nan 0.000 0.454 120 G N 0.892 109.596 108.800 -0.160 0.000 2.160 120 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.244 120 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.244 120 G C -0.075 174.694 174.900 -0.218 0.000 1.022 120 G CA -0.074 44.913 45.100 -0.188 0.000 0.741 120 G HN 0.224 nan 8.290 nan 0.000 0.508 121 L N -0.376 120.704 121.223 -0.237 0.000 2.330 121 L HA 0.841 5.181 4.340 -0.001 0.000 0.271 121 L C 0.966 177.564 176.870 -0.452 0.000 1.013 121 L CA -0.544 54.096 54.840 -0.332 0.000 0.816 121 L CB 1.985 43.840 42.059 -0.339 0.000 1.287 121 L HN 0.223 nan 8.230 nan 0.000 0.435 122 G N 0.251 108.747 108.800 -0.506 0.000 2.932 122 G HA2 0.734 4.694 3.960 -0.001 0.000 0.283 122 G HA3 0.734 4.694 3.960 -0.001 0.000 0.283 122 G C -1.644 172.808 174.900 -0.747 0.000 1.336 122 G CA -0.403 44.386 45.100 -0.517 0.000 1.056 122 G HN 0.245 nan 8.290 nan 0.000 0.522 123 F N 0.129 120.050 119.950 -0.048 0.000 2.507 123 F HA 0.386 4.913 4.527 -0.001 0.000 0.325 123 F C 0.432 176.201 175.800 -0.052 0.000 1.116 123 F CA -0.878 57.102 58.000 -0.034 0.000 0.930 123 F CB 2.183 41.174 39.000 -0.014 0.000 1.146 123 F HN 0.369 nan 8.300 nan 0.000 0.447 124 D N 1.137 121.617 120.400 0.133 0.000 2.475 124 D HA 0.521 5.160 4.640 -0.001 0.000 0.286 124 D C -0.106 176.228 176.300 0.057 0.000 1.205 124 D CA -0.313 53.726 54.000 0.065 0.000 1.092 124 D CB 1.364 42.212 40.800 0.079 0.000 1.147 124 D HN 0.616 nan 8.370 nan 0.000 0.575 125 A N 0.667 123.526 122.820 0.065 0.000 2.561 125 A HA 0.138 4.457 4.320 -0.001 0.000 0.234 125 A C 0.562 178.206 177.584 0.100 0.000 1.055 125 A CA 0.176 52.237 52.037 0.039 0.000 0.756 125 A CB 0.038 19.153 19.000 0.192 0.000 0.986 125 A HN 0.409 nan 8.150 nan 0.000 0.505 126 M N 2.242 121.870 119.600 0.047 0.000 2.255 126 M HA 0.202 4.681 4.480 -0.001 0.000 0.336 126 M C -0.001 176.336 176.300 0.063 0.000 1.135 126 M CA 0.129 55.480 55.300 0.084 0.000 1.145 126 M CB 0.256 32.925 32.600 0.115 0.000 1.473 126 M HN 0.652 nan 8.290 nan 0.000 0.462 127 N N 1.214 119.886 118.700 -0.047 0.000 2.442 127 N HA 0.286 5.025 4.740 -0.001 0.000 0.274 127 N C -0.743 174.535 175.510 -0.386 0.000 1.002 127 N CA -0.194 52.696 53.050 -0.267 0.000 0.910 127 N CB 1.722 39.829 38.487 -0.633 0.000 1.244 127 N HN 0.636 nan 8.380 nan 0.000 0.492 128 S N 1.690 117.294 115.700 -0.159 0.000 2.617 128 S HA 0.307 4.777 4.470 -0.001 0.000 0.269 128 S C 0.046 174.643 174.600 -0.005 0.000 1.292 128 S CA -0.660 57.551 58.200 0.019 0.000 1.010 128 S CB 1.434 64.688 63.200 0.090 0.000 0.944 128 S HN 0.554 nan 8.310 nan 0.000 0.536 129 N N 0.697 119.392 118.700 -0.008 0.000 2.609 129 N HA 0.255 4.994 4.740 -0.001 0.000 0.268 129 N C -0.654 174.380 175.510 -0.794 0.000 1.106 129 N CA -0.385 52.342 53.050 -0.538 0.000 0.823 129 N CB 1.327 39.342 38.487 -0.787 0.000 1.263 129 N HN 0.850 nan 8.380 nan 0.000 0.533 130 T N 0.037 114.190 114.554 -0.668 0.000 3.380 130 T HA 0.217 4.567 4.350 -0.001 0.000 0.289 130 T C 0.431 174.759 174.700 -0.619 0.000 1.012 130 T CA -0.483 61.066 62.100 -0.919 0.000 0.944 130 T CB -1.213 67.002 68.868 -1.088 0.000 1.172 130 T HN 0.268 nan 8.240 nan 0.000 0.502 131 F N 0.445 120.221 119.950 -0.289 0.000 2.661 131 F HA 0.655 5.181 4.527 -0.001 0.000 0.306 131 F C 0.121 175.913 175.800 -0.013 0.000 1.094 131 F CA -1.038 56.853 58.000 -0.182 0.000 1.254 131 F CB -0.137 38.735 39.000 -0.213 0.000 1.040 131 F HN 0.294 nan 8.300 nan 0.000 0.562 132 S N -1.087 114.522 115.700 -0.152 0.000 2.550 132 S HA 0.456 4.926 4.470 -0.001 0.000 0.270 132 S C -1.647 172.958 174.600 0.009 0.000 1.145 132 S CA -0.955 57.239 58.200 -0.010 0.000 0.852 132 S CB 1.994 65.182 63.200 -0.019 0.000 1.119 132 S HN 0.023 nan 8.310 nan 0.000 0.465 133 D N 1.369 121.780 120.400 0.018 0.000 2.255 133 D HA 0.674 5.314 4.640 -0.001 0.000 0.249 133 D C 0.165 176.441 176.300 -0.040 0.000 1.078 133 D CA 0.031 54.003 54.000 -0.047 0.000 0.896 133 D CB 1.675 42.424 40.800 -0.084 0.000 1.194 133 D HN 0.857 nan 8.370 nan 0.000 0.429 134 A N 2.532 125.314 122.820 -0.063 0.000 2.281 134 A HA 0.655 4.975 4.320 -0.001 0.000 0.329 134 A C -2.401 175.164 177.584 -0.032 0.000 1.122 134 A CA -1.445 50.574 52.037 -0.029 0.000 0.850 134 A CB 0.341 19.324 19.000 -0.027 0.000 1.207 134 A HN 0.321 nan 8.150 nan 0.000 0.495 135 P HA 0.288 nan 4.420 nan 0.000 0.265 135 P C 0.911 178.195 177.300 -0.027 0.000 1.193 135 P CA 1.858 64.951 63.100 -0.012 0.000 0.765 135 P CB 0.576 32.281 31.700 0.008 0.000 0.823 136 G N 1.619 110.394 108.800 -0.041 0.000 2.168 136 G HA2 -0.323 3.636 3.960 -0.001 0.000 0.263 136 G HA3 -0.323 3.636 3.960 -0.001 0.000 0.263 136 G C 0.289 175.141 174.900 -0.080 0.000 0.977 136 G CA 0.012 45.080 45.100 -0.052 0.000 0.659 136 G HN 0.675 nan 8.290 nan 0.000 0.533 137 Q N 0.053 119.793 119.800 -0.099 0.000 2.274 137 Q HA 0.560 4.899 4.340 -0.001 0.000 0.280 137 Q C 1.741 177.624 176.000 -0.196 0.000 1.047 137 Q CA 0.617 56.332 55.803 -0.147 0.000 0.907 137 Q CB 0.696 29.319 28.738 -0.193 0.000 1.171 137 Q HN 0.686 nan 8.270 nan 0.000 0.381 138 A N 5.232 127.913 122.820 -0.231 0.000 1.898 138 A HA -0.074 4.245 4.320 -0.001 0.000 0.216 138 A C 0.220 177.448 177.584 -0.593 0.000 1.181 138 A CA 1.038 52.841 52.037 -0.390 0.000 0.620 138 A CB -0.013 18.736 19.000 -0.418 0.000 0.819 138 A HN 0.808 nan 8.150 nan 0.000 0.442 139 H N -0.836 118.094 119.070 -0.233 0.000 2.538 139 H HA 0.426 4.981 4.556 -0.001 0.000 0.353 139 H C -0.740 174.327 175.328 -0.436 0.000 1.109 139 H CA -0.493 55.388 56.048 -0.278 0.000 1.192 139 H CB 1.588 31.185 29.762 -0.275 0.000 1.555 139 H HN 0.233 nan 8.280 nan 0.000 0.518 140 S N 1.659 117.242 115.700 -0.196 0.000 2.584 140 S HA 0.105 4.574 4.470 -0.001 0.000 0.273 140 S C 0.012 174.502 174.600 -0.184 0.000 1.311 140 S CA -0.422 57.636 58.200 -0.237 0.000 1.034 140 S CB 0.246 63.391 63.200 -0.092 0.000 0.939 140 S HN 0.446 nan 8.310 nan 0.000 0.513 141 Y N 2.859 123.156 120.300 -0.004 0.000 2.532 141 Y HA 0.303 4.853 4.550 -0.001 0.000 0.283 141 Y C 1.784 177.694 175.900 0.017 0.000 1.181 141 Y CA -0.458 57.661 58.100 0.032 0.000 1.256 141 Y CB -0.439 38.001 38.460 -0.034 0.000 1.112 141 Y HN 0.727 nan 8.280 nan 0.000 0.521 142 K N -0.089 120.337 120.400 0.044 0.000 2.074 142 K HA -0.206 4.113 4.320 -0.001 0.000 0.209 142 K C 0.181 176.610 176.600 -0.285 0.000 1.048 142 K CA 1.777 57.941 56.287 -0.204 0.000 0.926 142 K CB -0.121 32.103 32.500 -0.460 0.000 0.713 142 K HN 0.313 nan 8.250 nan 0.000 0.444 143 Y N -0.131 120.265 120.300 0.161 0.000 2.658 143 Y HA 0.345 4.895 4.550 -0.001 0.000 0.276 143 Y C 0.565 176.441 175.900 -0.041 0.000 1.167 143 Y CA 0.113 58.218 58.100 0.008 0.000 1.230 143 Y CB 1.035 39.419 38.460 -0.127 0.000 1.144 143 Y HN 0.294 nan 8.280 nan 0.000 0.529 144 G N -0.537 108.403 108.800 0.233 0.000 2.371 144 G HA2 0.177 4.137 3.960 -0.001 0.000 0.663 144 G HA3 0.177 4.137 3.960 -0.001 0.000 0.663 144 G C 0.071 175.176 174.900 0.342 0.000 1.311 144 G CA -0.205 45.012 45.100 0.196 0.000 0.985 144 G HN 0.331 nan 8.290 nan 0.000 0.566 145 S N -1.402 114.394 115.700 0.161 0.000 4.238 145 S HA 0.321 4.791 4.470 -0.001 0.000 0.167 145 S C 2.026 176.664 174.600 0.064 0.000 0.921 145 S CA 0.638 58.869 58.200 0.051 0.000 1.128 145 S CB -0.196 62.683 63.200 -0.535 0.000 1.636 145 S HN 0.917 nan 8.310 nan 0.000 0.753 146 L N 2.839 124.053 121.223 -0.014 0.000 2.275 146 L HA 0.113 4.452 4.340 -0.001 0.000 0.215 146 L C 2.014 178.930 176.870 0.078 0.000 1.119 146 L CA 1.426 56.264 54.840 -0.002 0.000 0.790 146 L CB -0.416 41.599 42.059 -0.073 0.000 0.919 146 L HN 0.698 nan 8.230 nan 0.000 0.443 147 S N -3.188 112.602 115.700 0.149 0.000 2.663 147 S HA 0.063 4.533 4.470 -0.001 0.000 0.243 147 S C 0.600 175.291 174.600 0.151 0.000 1.009 147 S CA -0.628 57.672 58.200 0.166 0.000 0.988 147 S CB -0.302 63.025 63.200 0.211 0.000 0.896 147 S HN 0.285 nan 8.310 nan 0.000 0.502 148 H N 2.835 121.952 119.070 0.079 0.000 2.871 148 H HA 0.075 4.631 4.556 -0.001 0.000 0.355 148 H C 1.631 176.991 175.328 0.054 0.000 1.092 148 H CA 1.655 57.756 56.048 0.089 0.000 1.420 148 H CB 1.523 31.352 29.762 0.110 0.000 1.400 148 H HN 0.452 nan 8.280 nan 0.000 0.604 149 T N 1.119 115.716 114.554 0.072 0.000 2.881 149 T HA -0.180 4.169 4.350 -0.001 0.000 0.270 149 T C 0.940 175.753 174.700 0.189 0.000 1.068 149 T CA 0.798 62.957 62.100 0.098 0.000 1.131 149 T CB -0.108 68.753 68.868 -0.011 0.000 0.871 149 T HN 0.461 nan 8.240 nan 0.000 0.479 150 N N 1.064 120.013 118.700 0.416 0.000 2.408 150 N HA 0.530 5.269 4.740 -0.001 0.000 0.257 150 N C 1.134 176.636 175.510 -0.014 0.000 1.064 150 N CA 0.341 53.463 53.050 0.121 0.000 0.952 150 N CB 1.043 39.528 38.487 -0.004 0.000 1.093 150 N HN 0.213 nan 8.380 nan 0.000 0.490 151 A N 4.186 126.985 122.820 -0.034 0.000 1.892 151 A HA -0.198 4.122 4.320 -0.001 0.000 0.218 151 A C 2.136 179.648 177.584 -0.120 0.000 1.188 151 A CA 2.118 54.123 52.037 -0.055 0.000 0.631 151 A CB -1.323 17.652 19.000 -0.042 0.000 0.822 151 A HN 0.797 nan 8.150 nan 0.000 0.447 152 A N -1.248 121.449 122.820 -0.206 0.000 1.940 152 A HA -0.109 4.211 4.320 -0.001 0.000 0.219 152 A C 2.297 179.624 177.584 -0.428 0.000 1.176 152 A CA 2.395 54.242 52.037 -0.316 0.000 0.631 152 A CB -1.230 17.500 19.000 -0.450 0.000 0.814 152 A HN 0.478 nan 8.150 nan 0.000 0.446 153 T N -0.406 113.843 114.554 -0.508 0.000 2.737 153 T HA -0.107 4.242 4.350 -0.001 0.000 0.265 153 T C 2.052 176.710 174.700 -0.070 0.000 1.038 153 T CA 1.347 63.227 62.100 -0.366 0.000 1.144 153 T CB -0.226 68.277 68.868 -0.609 0.000 0.866 153 T HN 0.521 nan 8.240 nan 0.000 0.434 154 R N 1.174 121.644 120.500 -0.051 0.000 2.091 154 R HA 0.003 4.342 4.340 -0.001 0.000 0.238 154 R C 2.844 179.141 176.300 -0.005 0.000 1.136 154 R CA 1.345 57.450 56.100 0.009 0.000 0.959 154 R CB -0.575 29.730 30.300 0.009 0.000 0.856 154 R HN 0.370 nan 8.270 nan 0.000 0.437 155 A N 1.239 124.040 122.820 -0.031 0.000 1.902 155 A HA -0.257 4.063 4.320 -0.001 0.000 0.217 155 A C 2.145 179.738 177.584 0.015 0.000 1.181 155 A CA 1.519 53.544 52.037 -0.019 0.000 0.623 155 A CB -0.555 18.427 19.000 -0.031 0.000 0.818 155 A HN 0.418 nan 8.150 nan 0.000 0.443 156 Q N -0.536 119.287 119.800 0.038 0.000 2.124 156 Q HA -0.117 4.222 4.340 -0.001 0.000 0.202 156 Q C 2.130 178.226 176.000 0.160 0.000 0.977 156 Q CA 1.555 57.418 55.803 0.100 0.000 0.850 156 Q CB -0.333 28.479 28.738 0.123 0.000 0.901 156 Q HN 0.595 nan 8.270 nan 0.000 0.429 157 A N 0.010 122.929 122.820 0.166 0.000 1.898 157 A HA -0.102 4.217 4.320 -0.001 0.000 0.216 157 A C 2.201 179.817 177.584 0.053 0.000 1.181 157 A CA 1.368 53.460 52.037 0.093 0.000 0.620 157 A CB -0.652 18.325 19.000 -0.040 0.000 0.819 157 A HN 0.295 nan 8.150 nan 0.000 0.442 158 V N 0.117 120.042 119.914 0.017 0.000 2.295 158 V HA -0.250 3.869 4.120 -0.001 0.000 0.246 158 V C 2.637 178.726 176.094 -0.009 0.000 1.049 158 V CA 2.450 64.740 62.300 -0.017 0.000 1.024 158 V CB -0.730 31.072 31.823 -0.035 0.000 0.648 158 V HN 0.690 nan 8.190 nan 0.000 0.447 159 E N -0.070 120.138 120.200 0.013 0.000 2.085 159 E HA -0.269 4.081 4.350 -0.001 0.000 0.194 159 E C 2.227 178.829 176.600 0.004 0.000 0.994 159 E CA 1.770 58.171 56.400 0.001 0.000 0.801 159 E CB -0.541 29.170 29.700 0.018 0.000 0.743 159 E HN 0.751 nan 8.360 nan 0.000 0.453 160 H N 0.221 119.277 119.070 -0.022 0.000 2.352 160 H HA -0.095 4.460 4.556 -0.001 0.000 0.299 160 H C 1.678 176.971 175.328 -0.059 0.000 1.097 160 H CA 1.754 57.783 56.048 -0.031 0.000 1.311 160 H CB -0.021 29.734 29.762 -0.012 0.000 1.377 160 H HN 0.208 nan 8.280 nan 0.000 0.504 161 N N 0.654 119.280 118.700 -0.123 0.000 2.166 161 N HA -0.115 4.624 4.740 -0.001 0.000 0.186 161 N C 2.364 177.756 175.510 -0.197 0.000 1.019 161 N CA 0.989 53.937 53.050 -0.170 0.000 0.856 161 N CB -0.039 38.412 38.487 -0.060 0.000 0.993 161 N HN 0.385 nan 8.380 nan 0.000 0.426 162 L N 1.220 122.347 121.223 -0.160 0.000 2.083 162 L HA -0.144 4.195 4.340 -0.001 0.000 0.209 162 L C 2.475 179.228 176.870 -0.195 0.000 1.083 162 L CA 1.108 55.844 54.840 -0.173 0.000 0.752 162 L CB -0.420 41.559 42.059 -0.133 0.000 0.899 162 L HN 0.240 nan 8.230 nan 0.000 0.433 163 E N -0.213 119.869 120.200 -0.196 0.000 2.106 163 E HA -0.221 4.128 4.350 -0.001 0.000 0.192 163 E C 2.331 178.807 176.600 -0.208 0.000 0.984 163 E CA 1.410 57.699 56.400 -0.185 0.000 0.806 163 E CB 0.028 29.627 29.700 -0.167 0.000 0.750 163 E HN 0.532 nan 8.360 nan 0.000 0.458 164 C N 0.422 119.554 119.300 -0.280 0.000 2.425 164 C HA -0.087 4.373 4.460 -0.001 0.000 0.277 164 C C 2.507 177.441 174.990 -0.093 0.000 1.280 164 C CA 0.392 59.288 59.018 -0.203 0.000 1.744 164 C CB -0.816 26.784 27.740 -0.234 0.000 1.989 164 C HN 0.502 nan 8.230 nan 0.000 0.491 165 I N 0.579 121.044 120.570 -0.175 0.000 2.315 165 I HA -0.150 4.019 4.170 -0.001 0.000 0.248 165 I C 2.580 178.513 176.117 -0.308 0.000 1.117 165 I CA 1.238 62.326 61.300 -0.354 0.000 1.404 165 I CB -0.549 37.109 38.000 -0.569 0.000 1.071 165 I HN 0.322 nan 8.210 nan 0.000 0.419 166 E N 0.949 121.018 120.200 -0.218 0.000 2.077 166 E HA -0.162 4.188 4.350 -0.001 0.000 0.193 166 E C 2.283 178.834 176.600 -0.081 0.000 0.989 166 E CA 1.274 57.580 56.400 -0.156 0.000 0.800 166 E CB -0.204 29.419 29.700 -0.129 0.000 0.746 166 E HN 0.523 nan 8.360 nan 0.000 0.452 167 I N 0.490 121.021 120.570 -0.065 0.000 2.226 167 I HA -0.182 3.988 4.170 -0.001 0.000 0.245 167 I C 2.436 178.554 176.117 0.002 0.000 1.100 167 I CA 1.297 62.571 61.300 -0.043 0.000 1.374 167 I CB -0.492 37.473 38.000 -0.059 0.000 1.057 167 I HN 0.112 nan 8.210 nan 0.000 0.413 168 G N 0.753 109.621 108.800 0.113 0.000 2.422 168 G HA2 -0.198 3.762 3.960 -0.001 0.000 0.218 168 G HA3 -0.198 3.762 3.960 -0.001 0.000 0.218 168 G C 1.712 176.825 174.900 0.354 0.000 1.140 168 G CA 0.378 45.645 45.100 0.278 0.000 0.775 168 G HN 0.307 nan 8.290 nan 0.000 0.545 169 K N 0.564 121.139 120.400 0.293 0.000 2.211 169 K HA 0.065 4.384 4.320 -0.001 0.000 0.203 169 K C 2.785 179.454 176.600 0.115 0.000 1.050 169 K CA 0.882 57.304 56.287 0.224 0.000 0.945 169 K CB -0.098 32.404 32.500 0.004 0.000 0.732 169 K HN 0.293 nan 8.250 nan 0.000 0.451 170 A N 1.652 124.504 122.820 0.054 0.000 2.016 170 A HA -0.044 4.276 4.320 -0.001 0.000 0.217 170 A C 1.970 179.566 177.584 0.019 0.000 1.162 170 A CA 0.817 52.867 52.037 0.021 0.000 0.662 170 A CB -0.420 18.574 19.000 -0.009 0.000 0.812 170 A HN 0.426 nan 8.150 nan 0.000 0.450 171 I N -5.814 114.755 120.570 -0.002 0.000 3.968 171 I HA 0.508 4.678 4.170 -0.001 0.000 0.328 171 I C 1.129 177.323 176.117 0.127 0.000 1.290 171 I CA 0.612 61.901 61.300 -0.019 0.000 1.163 171 I CB 0.385 38.157 38.000 -0.380 0.000 1.024 171 I HN 0.303 nan 8.210 nan 0.000 0.413 172 G N 1.622 110.492 108.800 0.117 0.000 2.148 172 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.203 172 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.203 172 G C 0.255 175.186 174.900 0.053 0.000 0.993 172 G CA 0.193 45.360 45.100 0.113 0.000 0.661 172 G HN 0.533 nan 8.290 nan 0.000 0.518 173 S N -0.242 115.473 115.700 0.025 0.000 2.580 173 S HA 0.611 5.081 4.470 -0.001 0.000 0.274 173 S C 0.903 175.109 174.600 -0.657 0.000 1.329 173 S CA 0.118 58.197 58.200 -0.201 0.000 1.036 173 S CB 0.750 63.853 63.200 -0.161 0.000 0.919 173 S HN 0.181 nan 8.310 nan 0.000 0.515 174 K N 1.879 121.709 120.400 -0.951 0.000 2.676 174 K HA 0.501 4.821 4.320 -0.001 0.000 0.205 174 K C -0.509 175.181 176.600 -1.517 0.000 1.084 174 K CA -0.054 55.371 56.287 -1.437 0.000 1.057 174 K CB 0.573 32.719 32.500 -0.591 0.000 0.791 174 K HN 0.605 nan 8.250 nan 0.000 0.484 175 A N 0.616 122.491 122.820 -1.574 0.000 2.599 175 A HA 0.647 4.967 4.320 -0.001 0.000 0.294 175 A C -2.114 175.253 177.584 -0.362 0.000 1.055 175 A CA -0.751 50.818 52.037 -0.780 0.000 0.683 175 A CB 1.229 19.880 19.000 -0.582 0.000 1.278 175 A HN 0.108 nan 8.150 nan 0.000 0.412 176 L N 0.855 122.044 121.223 -0.058 0.000 2.376 176 L HA 0.784 5.124 4.340 -0.001 0.000 0.275 176 L C -0.532 176.382 176.870 0.073 0.000 0.987 176 L CA 0.270 55.176 54.840 0.110 0.000 0.828 176 L CB 2.065 44.245 42.059 0.203 0.000 1.249 176 L HN 0.649 nan 8.230 nan 0.000 0.409 177 T N 4.614 119.261 114.554 0.155 0.000 2.767 177 T HA 0.572 4.922 4.350 -0.001 0.000 0.284 177 T C -0.626 174.184 174.700 0.183 0.000 0.973 177 T CA -0.312 61.932 62.100 0.242 0.000 0.996 177 T CB 1.221 70.272 68.868 0.306 0.000 0.927 177 T HN 0.358 nan 8.240 nan 0.000 0.456 178 V N 4.528 124.564 119.914 0.203 0.000 2.313 178 V HA 0.441 4.561 4.120 -0.001 0.000 0.278 178 V C -0.895 175.352 176.094 0.255 0.000 1.017 178 V CA -0.981 61.429 62.300 0.183 0.000 0.823 178 V CB 0.778 32.680 31.823 0.132 0.000 1.010 178 V HN 0.912 nan 8.190 nan 0.000 0.443 179 W N 8.413 129.773 121.300 0.101 0.000 2.538 179 W HA 0.803 5.462 4.660 -0.001 0.000 0.322 179 W C -0.747 175.833 176.519 0.102 0.000 1.028 179 W CA -0.903 56.492 57.345 0.083 0.000 1.228 179 W CB 1.292 30.785 29.460 0.056 0.000 1.356 179 W HN 0.598 nan 8.180 nan 0.000 0.452 180 I N 2.861 122.876 120.570 -0.925 0.000 2.846 180 I HA 0.813 4.982 4.170 -0.001 0.000 0.307 180 I C 0.816 176.139 176.117 -1.324 0.000 1.053 180 I CA -1.146 59.624 61.300 -0.883 0.000 1.050 180 I CB 2.159 39.954 38.000 -0.340 0.000 1.239 180 I HN 0.638 nan 8.210 nan 0.000 0.439 181 G N 1.281 109.535 108.800 -0.910 0.000 2.939 181 G HA2 0.036 3.996 3.960 -0.001 0.000 0.210 181 G HA3 0.036 3.996 3.960 -0.001 0.000 0.210 181 G C 0.029 174.734 174.900 -0.325 0.000 1.160 181 G CA -0.127 44.596 45.100 -0.628 0.000 0.770 181 G HN 0.737 nan 8.290 nan 0.000 0.543 182 D N 0.982 121.227 120.400 -0.259 0.000 2.923 182 D HA 0.382 5.021 4.640 -0.001 0.000 0.220 182 D C 0.908 177.145 176.300 -0.105 0.000 1.099 182 D CA 1.838 55.766 54.000 -0.120 0.000 0.807 182 D CB 0.595 41.358 40.800 -0.062 0.000 1.155 182 D HN 0.400 nan 8.370 nan 0.000 0.524 183 G N 0.132 108.907 108.800 -0.041 0.000 2.335 183 G HA2 0.527 4.487 3.960 -0.001 0.000 0.291 183 G HA3 0.527 4.487 3.960 -0.001 0.000 0.291 183 G C -1.358 173.578 174.900 0.059 0.000 1.261 183 G CA -0.215 44.880 45.100 -0.010 0.000 0.871 183 G HN 0.716 nan 8.290 nan 0.000 0.491 184 S N -1.236 114.531 115.700 0.111 0.000 2.595 184 S HA 0.649 5.119 4.470 -0.001 0.000 0.281 184 S C -0.291 174.418 174.600 0.182 0.000 1.117 184 S CA -0.763 57.551 58.200 0.189 0.000 0.873 184 S CB 2.271 65.646 63.200 0.292 0.000 1.108 184 S HN 0.404 nan 8.310 nan 0.000 0.477 185 N N -0.400 118.370 118.700 0.116 0.000 2.220 185 N HA 0.407 5.146 4.740 -0.001 0.000 0.195 185 N C -1.395 173.805 175.510 -0.516 0.000 1.123 185 N CA 0.221 53.183 53.050 -0.146 0.000 0.874 185 N CB 0.014 38.326 38.487 -0.293 0.000 0.995 185 N HN 0.591 nan 8.380 nan 0.000 0.498 186 F N -0.054 119.965 119.950 0.115 0.000 2.588 186 F HA 0.459 4.985 4.527 -0.001 0.000 0.310 186 F C -2.270 173.306 175.800 -0.373 0.000 1.082 186 F CA -2.491 55.435 58.000 -0.124 0.000 0.929 186 F CB 1.825 40.784 39.000 -0.067 0.000 1.254 186 F HN -0.304 nan 8.300 nan 0.000 0.455 187 P HA 0.226 nan 4.420 nan 0.000 0.268 187 P C 0.670 177.851 177.300 -0.198 0.000 1.204 187 P CA 1.175 63.895 63.100 -0.633 0.000 0.768 187 P CB 0.754 32.143 31.700 -0.518 0.000 0.842 188 G N 2.254 110.958 108.800 -0.160 0.000 2.284 188 G HA2 -0.375 3.585 3.960 -0.001 0.000 0.247 188 G HA3 -0.375 3.585 3.960 -0.001 0.000 0.247 188 G C 1.294 176.141 174.900 -0.089 0.000 1.012 188 G CA 0.544 45.563 45.100 -0.134 0.000 0.618 188 G HN 0.570 nan 8.290 nan 0.000 0.521 189 Q N 0.591 120.383 119.800 -0.014 0.000 2.112 189 Q HA 0.039 4.378 4.340 -0.001 0.000 0.206 189 Q C 0.961 176.955 176.000 -0.010 0.000 0.987 189 Q CA 1.841 57.660 55.803 0.026 0.000 0.858 189 Q CB -0.102 28.732 28.738 0.159 0.000 0.905 189 Q HN 0.568 nan 8.270 nan 0.000 0.420 190 S N 0.568 116.261 115.700 -0.012 0.000 2.566 190 S HA 0.298 4.767 4.470 -0.001 0.000 0.298 190 S C -0.857 173.649 174.600 -0.157 0.000 1.083 190 S CA -0.913 57.270 58.200 -0.030 0.000 0.978 190 S CB 1.558 64.804 63.200 0.076 0.000 1.073 190 S HN 0.337 nan 8.310 nan 0.000 0.491 191 N N 1.832 120.473 118.700 -0.098 0.000 2.462 191 N HA 0.149 4.888 4.740 -0.001 0.000 0.242 191 N C 0.360 175.872 175.510 0.004 0.000 1.010 191 N CA -0.332 52.639 53.050 -0.131 0.000 0.939 191 N CB 0.072 38.526 38.487 -0.054 0.000 1.127 191 N HN 0.381 nan 8.380 nan 0.000 0.509 192 F N 2.168 122.143 119.950 0.042 0.000 2.063 192 F HA -0.238 4.288 4.527 -0.001 0.000 0.298 192 F C 2.430 178.262 175.800 0.053 0.000 1.105 192 F CA 1.411 59.423 58.000 0.021 0.000 1.215 192 F CB -1.247 37.747 39.000 -0.011 0.000 0.972 192 F HN 0.426 nan 8.300 nan 0.000 0.483 193 T N -0.126 114.584 114.554 0.259 0.000 2.770 193 T HA -0.107 4.243 4.350 -0.001 0.000 0.263 193 T C 2.111 176.921 174.700 0.183 0.000 1.039 193 T CA 1.127 63.356 62.100 0.216 0.000 1.142 193 T CB -0.173 68.784 68.868 0.149 0.000 0.868 193 T HN 0.182 nan 8.240 nan 0.000 0.435 194 R N 1.032 121.604 120.500 0.119 0.000 2.096 194 R HA 0.058 4.397 4.340 -0.001 0.000 0.235 194 R C 2.786 179.150 176.300 0.108 0.000 1.127 194 R CA 1.215 57.365 56.100 0.083 0.000 0.968 194 R CB -0.479 29.847 30.300 0.043 0.000 0.861 194 R HN 0.357 nan 8.270 nan 0.000 0.440 195 A N 0.987 123.891 122.820 0.139 0.000 1.902 195 A HA -0.186 4.134 4.320 -0.001 0.000 0.217 195 A C 1.913 179.638 177.584 0.235 0.000 1.181 195 A CA 1.032 53.163 52.037 0.156 0.000 0.623 195 A CB -0.572 18.519 19.000 0.152 0.000 0.818 195 A HN 0.301 nan 8.150 nan 0.000 0.443 196 F N 1.143 121.130 119.950 0.063 0.000 2.186 196 F HA -0.085 4.441 4.527 -0.001 0.000 0.299 196 F C 2.118 177.979 175.800 0.102 0.000 1.090 196 F CA 1.744 59.776 58.000 0.053 0.000 1.307 196 F CB -0.517 38.486 39.000 0.004 0.000 1.019 196 F HN 0.397 nan 8.300 nan 0.000 0.489 197 E N -0.217 120.006 120.200 0.038 0.000 2.077 197 E HA -0.216 4.133 4.350 -0.001 0.000 0.193 197 E C 2.353 178.922 176.600 -0.052 0.000 0.989 197 E CA 1.186 57.534 56.400 -0.087 0.000 0.800 197 E CB -0.200 29.486 29.700 -0.022 0.000 0.746 197 E HN 0.407 nan 8.360 nan 0.000 0.452 198 R N -0.072 120.447 120.500 0.031 0.000 2.081 198 R HA -0.174 4.165 4.340 -0.001 0.000 0.235 198 R C 2.364 178.688 176.300 0.041 0.000 1.131 198 R CA 1.467 57.588 56.100 0.035 0.000 0.960 198 R CB -0.447 29.894 30.300 0.069 0.000 0.856 198 R HN 0.287 nan 8.270 nan 0.000 0.436 199 Y N 1.650 121.930 120.300 -0.034 0.000 2.181 199 Y HA -0.187 4.362 4.550 -0.001 0.000 0.288 199 Y C 1.961 177.796 175.900 -0.108 0.000 1.146 199 Y CA 1.453 59.534 58.100 -0.031 0.000 1.164 199 Y CB -0.287 38.212 38.460 0.065 0.000 0.982 199 Y HN -0.057 nan 8.280 nan 0.000 0.515 200 L N -0.802 120.366 121.223 -0.092 0.000 2.046 200 L HA -0.228 4.111 4.340 -0.001 0.000 0.208 200 L C 2.840 179.579 176.870 -0.219 0.000 1.077 200 L CA 1.658 56.358 54.840 -0.233 0.000 0.747 200 L CB -0.847 40.996 42.059 -0.360 0.000 0.896 200 L HN 0.266 nan 8.230 nan 0.000 0.432 201 S N -0.368 115.233 115.700 -0.165 0.000 2.368 201 S HA -0.150 4.320 4.470 -0.001 0.000 0.224 201 S C 2.102 176.623 174.600 -0.133 0.000 1.029 201 S CA 1.191 59.314 58.200 -0.129 0.000 0.988 201 S CB -0.039 63.108 63.200 -0.089 0.000 0.838 201 S HN 0.428 nan 8.310 nan 0.000 0.462 202 A N 1.767 124.493 122.820 -0.157 0.000 1.898 202 A HA 0.063 4.382 4.320 -0.001 0.000 0.216 202 A C 2.260 179.725 177.584 -0.198 0.000 1.181 202 A CA 1.446 53.388 52.037 -0.157 0.000 0.620 202 A CB -0.573 18.335 19.000 -0.153 0.000 0.819 202 A HN 0.538 nan 8.150 nan 0.000 0.442 203 M N -0.275 119.135 119.600 -0.318 0.000 2.213 203 M HA -0.107 4.373 4.480 -0.001 0.000 0.263 203 M C 2.423 178.651 176.300 -0.120 0.000 1.062 203 M CA 1.405 56.539 55.300 -0.275 0.000 1.105 203 M CB -1.347 31.002 32.600 -0.417 0.000 1.385 203 M HN 0.508 nan 8.290 nan 0.000 0.417 204 A N 0.033 122.775 122.820 -0.130 0.000 1.972 204 A HA -0.163 4.157 4.320 -0.001 0.000 0.219 204 A C 2.061 179.636 177.584 -0.016 0.000 1.169 204 A CA 1.518 53.507 52.037 -0.080 0.000 0.635 204 A CB -0.558 18.373 19.000 -0.115 0.000 0.810 204 A HN 0.563 nan 8.150 nan 0.000 0.446 205 E N -0.347 119.823 120.200 -0.049 0.000 2.072 205 E HA -0.107 4.242 4.350 -0.001 0.000 0.191 205 E C 1.856 178.435 176.600 -0.034 0.000 0.985 205 E CA 1.090 57.466 56.400 -0.040 0.000 0.801 205 E CB -0.244 29.422 29.700 -0.057 0.000 0.750 205 E HN 0.699 nan 8.360 nan 0.000 0.452 206 I N 0.281 120.825 120.570 -0.042 0.000 2.252 206 I HA -0.274 3.895 4.170 -0.001 0.000 0.245 206 I C 2.380 178.480 176.117 -0.029 0.000 1.102 206 I CA 1.020 62.288 61.300 -0.053 0.000 1.385 206 I CB -0.250 37.713 38.000 -0.062 0.000 1.064 206 I HN 0.127 nan 8.210 nan 0.000 0.414 207 Y N 1.903 122.144 120.300 -0.097 0.000 2.207 207 Y HA -0.310 4.239 4.550 -0.001 0.000 0.287 207 Y C 2.579 178.431 175.900 -0.081 0.000 1.156 207 Y CA 1.823 59.876 58.100 -0.079 0.000 1.182 207 Y CB -0.183 38.235 38.460 -0.070 0.000 0.979 207 Y HN 0.002 nan 8.280 nan 0.000 0.521 208 K N -0.617 119.853 120.400 0.117 0.000 2.147 208 K HA -0.099 4.221 4.320 -0.001 0.000 0.205 208 K C 1.860 178.418 176.600 -0.070 0.000 1.049 208 K CA 1.334 57.645 56.287 0.041 0.000 0.936 208 K CB -0.545 31.966 32.500 0.020 0.000 0.722 208 K HN 0.415 nan 8.250 nan 0.000 0.446 209 G N 0.601 109.335 108.800 -0.110 0.000 3.141 209 G HA2 0.062 4.021 3.960 -0.001 0.000 0.218 209 G HA3 0.062 4.021 3.960 -0.001 0.000 0.218 209 G C -0.139 174.607 174.900 -0.257 0.000 1.170 209 G CA -0.410 44.591 45.100 -0.165 0.000 0.769 209 G HN 0.152 nan 8.290 nan 0.000 0.546 210 L N 1.725 122.774 121.223 -0.289 0.000 2.319 210 L HA 0.448 4.787 4.340 -0.001 0.000 0.280 210 L C -2.097 174.559 176.870 -0.356 0.000 1.099 210 L CA -1.865 52.753 54.840 -0.370 0.000 0.828 210 L CB 1.029 42.841 42.059 -0.411 0.000 1.150 210 L HN -0.158 nan 8.230 nan 0.000 0.442 211 P HA 0.034 nan 4.420 nan 0.000 0.269 211 P C -0.486 176.733 177.300 -0.135 0.000 1.217 211 P CA -0.008 62.903 63.100 -0.316 0.000 0.783 211 P CB 0.511 31.908 31.700 -0.504 0.000 0.898 212 D N 0.433 120.788 120.400 -0.074 0.000 2.336 212 D HA -0.060 4.579 4.640 -0.001 0.000 0.229 212 D C 0.460 176.781 176.300 0.035 0.000 1.061 212 D CA 0.733 54.715 54.000 -0.029 0.000 0.875 212 D CB -0.191 40.595 40.800 -0.023 0.000 0.904 212 D HN 0.422 nan 8.370 nan 0.000 0.525 213 D N -1.776 118.691 120.400 0.111 0.000 2.513 213 D HA -0.018 4.622 4.640 -0.001 0.000 0.222 213 D C 0.042 176.475 176.300 0.222 0.000 1.210 213 D CA -0.441 53.646 54.000 0.145 0.000 0.825 213 D CB -0.481 40.403 40.800 0.140 0.000 1.037 213 D HN -0.028 nan 8.370 nan 0.000 0.506 214 W N 1.202 122.430 121.300 -0.120 0.000 2.736 214 W HA 0.540 5.199 4.660 -0.001 0.000 0.355 214 W C 0.249 176.640 176.519 -0.213 0.000 1.102 214 W CA -0.698 56.550 57.345 -0.161 0.000 1.164 214 W CB 1.452 30.803 29.460 -0.181 0.000 1.422 214 W HN -0.421 nan 8.180 nan 0.000 0.572 215 K N 1.454 121.781 120.400 -0.122 0.000 2.328 215 K HA 0.626 4.945 4.320 -0.001 0.000 0.246 215 K C -1.696 174.640 176.600 -0.438 0.000 0.955 215 K CA -1.305 54.798 56.287 -0.306 0.000 0.817 215 K CB 2.393 34.602 32.500 -0.485 0.000 1.208 215 K HN 0.238 nan 8.250 nan 0.000 0.432 216 L N 3.128 124.166 121.223 -0.309 0.000 2.294 216 L HA 0.469 4.808 4.340 -0.001 0.000 0.283 216 L C -1.674 175.168 176.870 -0.046 0.000 1.015 216 L CA -0.265 54.477 54.840 -0.165 0.000 0.831 216 L CB 0.402 42.474 42.059 0.020 0.000 1.217 216 L HN 0.359 nan 8.230 nan 0.000 0.420 217 F N 2.815 122.819 119.950 0.090 0.000 2.415 217 F HA 0.586 5.113 4.527 -0.001 0.000 0.348 217 F C 0.558 176.415 175.800 0.096 0.000 1.119 217 F CA -0.937 57.106 58.000 0.073 0.000 1.069 217 F CB 1.607 40.623 39.000 0.026 0.000 1.124 217 F HN 0.524 nan 8.300 nan 0.000 0.472 218 S N 1.521 117.412 115.700 0.318 0.000 2.451 218 S HA 0.525 4.994 4.470 -0.001 0.000 0.301 218 S C -0.661 174.070 174.600 0.218 0.000 1.116 218 S CA -0.916 57.447 58.200 0.272 0.000 1.093 218 S CB 1.909 65.290 63.200 0.301 0.000 1.017 218 S HN 0.685 nan 8.310 nan 0.000 0.482 219 E N 2.969 123.297 120.200 0.215 0.000 2.129 219 E HA 0.201 4.550 4.350 -0.001 0.000 0.268 219 E C -0.234 176.499 176.600 0.222 0.000 0.900 219 E CA -0.763 55.721 56.400 0.140 0.000 0.755 219 E CB 0.564 30.338 29.700 0.123 0.000 1.117 219 E HN 0.908 nan 8.360 nan 0.000 0.410 220 H N 3.287 122.455 119.070 0.164 0.000 2.505 220 H HA 0.506 5.061 4.556 -0.001 0.000 0.351 220 H C -0.896 174.519 175.328 0.146 0.000 1.151 220 H CA -0.722 55.395 56.048 0.115 0.000 1.339 220 H CB 1.383 31.182 29.762 0.061 0.000 1.483 220 H HN 0.397 nan 8.280 nan 0.000 0.558 221 K N 2.977 123.449 120.400 0.119 0.000 2.571 221 K HA 0.110 4.430 4.320 -0.001 0.000 0.252 221 K C 0.660 177.227 176.600 -0.056 0.000 0.956 221 K CA -0.619 55.601 56.287 -0.112 0.000 0.822 221 K CB 2.606 34.948 32.500 -0.262 0.000 1.286 221 K HN 0.712 nan 8.250 nan 0.000 0.439 222 M N 3.385 122.961 119.600 -0.040 0.000 2.117 222 M HA -0.101 4.378 4.480 -0.001 0.000 0.262 222 M C -0.462 175.930 176.300 0.152 0.000 1.065 222 M CA 1.675 57.023 55.300 0.081 0.000 1.114 222 M CB 0.125 32.855 32.600 0.218 0.000 1.361 222 M HN 0.620 nan 8.290 nan 0.000 0.408 223 Y N -2.488 117.778 120.300 -0.056 0.000 2.713 223 Y HA 0.501 5.051 4.550 -0.001 0.000 0.335 223 Y C -1.140 174.728 175.900 -0.053 0.000 1.222 223 Y CA -1.696 56.376 58.100 -0.046 0.000 1.061 223 Y CB 0.250 38.745 38.460 0.059 0.000 1.314 223 Y HN 0.317 nan 8.280 nan 0.000 0.453 224 E N 1.689 121.833 120.200 -0.094 0.000 7.504 224 E HA -0.115 4.234 4.350 -0.001 0.000 0.337 224 E C -2.369 174.148 176.600 -0.139 0.000 0.701 224 E CA 0.476 56.740 56.400 -0.227 0.000 1.302 224 E CB 0.208 29.875 29.700 -0.054 0.000 0.927 224 E HN 0.658 nan 8.360 nan 0.000 0.263 225 P HA -0.020 nan 4.420 nan 0.000 0.233 225 P C 0.207 177.004 177.300 -0.839 0.000 1.167 225 P CA 1.129 63.978 63.100 -0.419 0.000 0.770 225 P CB 0.204 31.809 31.700 -0.158 0.000 0.837 226 A N -0.217 122.271 122.820 -0.553 0.000 2.328 226 A HA 0.413 4.732 4.320 -0.001 0.000 0.284 226 A C -0.035 177.274 177.584 -0.458 0.000 1.160 226 A CA -0.357 51.418 52.037 -0.436 0.000 0.818 226 A CB -0.260 18.632 19.000 -0.180 0.000 1.087 226 A HN -0.043 nan 8.150 nan 0.000 0.504 227 F N 1.048 121.032 119.950 0.057 0.000 2.653 227 F HA 0.197 4.723 4.527 -0.001 0.000 0.304 227 F C 0.936 176.760 175.800 0.040 0.000 1.092 227 F CA 0.041 58.067 58.000 0.044 0.000 1.279 227 F CB -0.142 38.857 39.000 -0.001 0.000 1.044 227 F HN 0.805 nan 8.300 nan 0.000 0.564 228 Y N -0.107 120.231 120.300 0.062 0.000 2.769 228 Y HA 0.364 4.913 4.550 -0.001 0.000 0.266 228 Y C 0.561 176.500 175.900 0.065 0.000 1.091 228 Y CA 0.335 58.464 58.100 0.048 0.000 1.272 228 Y CB 0.241 38.719 38.460 0.031 0.000 1.469 228 Y HN -0.144 nan 8.280 nan 0.000 0.475 229 S N -0.203 115.370 115.700 -0.212 0.000 2.564 229 S HA 0.751 5.220 4.470 -0.001 0.000 0.274 229 S C -1.113 173.420 174.600 -0.112 0.000 1.124 229 S CA -0.392 57.643 58.200 -0.276 0.000 0.869 229 S CB 2.113 65.225 63.200 -0.147 0.000 1.105 229 S HN 0.105 nan 8.310 nan 0.000 0.472 230 T N 2.251 116.706 114.554 -0.166 0.000 2.881 230 T HA 0.405 4.755 4.350 -0.001 0.000 0.290 230 T C 1.212 175.795 174.700 -0.196 0.000 1.000 230 T CA -0.611 61.402 62.100 -0.145 0.000 0.978 230 T CB 1.599 70.390 68.868 -0.128 0.000 0.997 230 T HN 0.529 nan 8.240 nan 0.000 0.443 231 V N 2.910 122.717 119.914 -0.179 0.000 2.231 231 V HA -0.097 4.022 4.120 -0.001 0.000 0.248 231 V C 1.352 177.218 176.094 -0.380 0.000 1.054 231 V CA 1.548 63.704 62.300 -0.239 0.000 1.015 231 V CB -0.259 31.450 31.823 -0.191 0.000 0.638 231 V HN 0.727 nan 8.190 nan 0.000 0.444 232 V N 3.135 122.839 119.914 -0.349 0.000 2.125 232 V HA 0.116 4.236 4.120 -0.001 0.000 0.263 232 V C 1.336 177.345 176.094 -0.141 0.000 1.365 232 V CA 0.036 62.164 62.300 -0.285 0.000 1.276 232 V CB 0.480 32.168 31.823 -0.225 0.000 1.350 232 V HN 0.647 nan 8.190 nan 0.000 0.487 233 Q N 1.974 121.659 119.800 -0.192 0.000 2.212 233 Q HA -0.018 4.321 4.340 -0.001 0.000 0.199 233 Q C 0.192 176.175 176.000 -0.029 0.000 0.950 233 Q CA 1.488 57.221 55.803 -0.116 0.000 0.863 233 Q CB 0.438 29.061 28.738 -0.192 0.000 0.944 233 Q HN 0.774 nan 8.270 nan 0.000 0.465 234 D N -1.969 118.371 120.400 -0.101 0.000 2.752 234 D HA 0.041 4.681 4.640 -0.001 0.000 0.313 234 D C 0.846 176.891 176.300 -0.425 0.000 1.225 234 D CA -0.505 53.402 54.000 -0.154 0.000 0.976 234 D CB -0.891 39.848 40.800 -0.102 0.000 1.443 234 D HN 0.130 nan 8.370 nan 0.000 0.515 235 W N 0.512 121.369 121.300 -0.738 0.000 2.465 235 W HA 0.145 4.804 4.660 -0.001 0.000 0.268 235 W C 1.029 177.423 176.519 -0.208 0.000 1.242 235 W CA 1.007 58.004 57.345 -0.580 0.000 1.248 235 W CB -1.273 27.954 29.460 -0.388 0.000 1.118 235 W HN 0.442 nan 8.180 nan 0.000 0.587 236 G N 1.599 109.785 108.800 -1.024 0.000 2.404 236 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.215 236 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.215 236 G C 1.508 176.149 174.900 -0.432 0.000 1.174 236 G CA 2.048 46.578 45.100 -0.951 0.000 0.780 236 G HN 0.280 nan 8.290 nan 0.000 0.537 237 T N 1.004 115.333 114.554 -0.375 0.000 2.777 237 T HA -0.129 4.220 4.350 -0.001 0.000 0.266 237 T C 2.347 176.984 174.700 -0.105 0.000 1.040 237 T CA 1.245 63.157 62.100 -0.313 0.000 1.141 237 T CB -0.281 68.301 68.868 -0.477 0.000 0.868 237 T HN 0.225 nan 8.240 nan 0.000 0.444 238 N N 0.485 119.146 118.700 -0.065 0.000 2.149 238 N HA -0.121 4.618 4.740 -0.001 0.000 0.188 238 N C 1.562 177.149 175.510 0.128 0.000 1.019 238 N CA 1.159 54.267 53.050 0.096 0.000 0.857 238 N CB -0.438 38.164 38.487 0.193 0.000 0.997 238 N HN 0.500 nan 8.380 nan 0.000 0.426 239 Y N 1.140 121.431 120.300 -0.015 0.000 2.145 239 Y HA -0.053 4.497 4.550 -0.001 0.000 0.286 239 Y C 2.147 178.053 175.900 0.010 0.000 1.145 239 Y CA 1.379 59.483 58.100 0.006 0.000 1.148 239 Y CB -0.517 37.883 38.460 -0.099 0.000 0.981 239 Y HN 0.034 nan 8.280 nan 0.000 0.507 240 L N -0.323 120.838 121.223 -0.104 0.000 2.079 240 L HA -0.274 4.065 4.340 -0.001 0.000 0.210 240 L C 2.437 179.269 176.870 -0.062 0.000 1.081 240 L CA 1.639 56.419 54.840 -0.100 0.000 0.752 240 L CB -0.664 41.461 42.059 0.110 0.000 0.896 240 L HN 0.300 nan 8.230 nan 0.000 0.433 241 I N -0.165 120.452 120.570 0.079 0.000 2.113 241 I HA -0.301 3.868 4.170 -0.001 0.000 0.238 241 I C 2.862 178.976 176.117 -0.004 0.000 1.070 241 I CA 1.323 62.694 61.300 0.119 0.000 1.332 241 I CB -0.545 37.624 38.000 0.281 0.000 1.044 241 I HN 0.199 nan 8.210 nan 0.000 0.402 242 A N 0.080 122.893 122.820 -0.013 0.000 1.883 242 A HA -0.325 3.994 4.320 -0.001 0.000 0.217 242 A C 2.233 179.737 177.584 -0.133 0.000 1.186 242 A CA 2.228 54.254 52.037 -0.019 0.000 0.624 242 A CB -0.776 18.252 19.000 0.046 0.000 0.822 242 A HN 0.449 nan 8.150 nan 0.000 0.444 243 Q N -0.464 119.140 119.800 -0.327 0.000 2.096 243 Q HA -0.123 4.217 4.340 -0.001 0.000 0.204 243 Q C 2.055 177.928 176.000 -0.211 0.000 0.982 243 Q CA 2.596 58.196 55.803 -0.340 0.000 0.850 243 Q CB -0.852 27.504 28.738 -0.638 0.000 0.901 243 Q HN 0.612 nan 8.270 nan 0.000 0.422 244 T N 0.578 115.012 114.554 -0.200 0.000 2.777 244 T HA -0.043 4.306 4.350 -0.001 0.000 0.266 244 T C 1.728 176.289 174.700 -0.231 0.000 1.040 244 T CA 1.213 63.206 62.100 -0.178 0.000 1.141 244 T CB -0.210 68.561 68.868 -0.162 0.000 0.868 244 T HN 0.206 nan 8.240 nan 0.000 0.444 245 L N 0.230 121.300 121.223 -0.255 0.000 2.017 245 L HA 0.185 4.524 4.340 -0.001 0.000 0.208 245 L C 1.512 177.910 176.870 -0.786 0.000 1.073 245 L CA 0.974 55.537 54.840 -0.462 0.000 0.745 245 L CB -0.650 41.236 42.059 -0.288 0.000 0.894 245 L HN 0.529 nan 8.230 nan 0.000 0.432 246 G N -2.758 105.796 108.800 -0.410 0.000 2.369 246 G HA2 -0.008 3.952 3.960 -0.001 0.000 0.307 246 G HA3 -0.008 3.952 3.960 -0.001 0.000 0.307 246 G C -2.609 172.337 174.900 0.077 0.000 1.327 246 G CA -0.550 44.405 45.100 -0.242 0.000 0.963 246 G HN -0.249 nan 8.290 nan 0.000 0.590 247 P HA -0.051 nan 4.420 nan 0.000 0.217 247 P C 1.517 178.941 177.300 0.208 0.000 1.148 247 P CA 1.502 64.702 63.100 0.166 0.000 0.828 247 P CB 0.089 31.874 31.700 0.142 0.000 0.783 248 K N -1.189 119.388 120.400 0.297 0.000 2.459 248 K HA 0.204 4.524 4.320 -0.001 0.000 0.193 248 K C 0.717 177.440 176.600 0.205 0.000 1.030 248 K CA -0.034 56.356 56.287 0.171 0.000 1.026 248 K CB 0.074 32.543 32.500 -0.051 0.000 0.809 248 K HN 0.081 nan 8.250 nan 0.000 0.504 249 A N 1.690 124.716 122.820 0.343 0.000 2.274 249 A HA 0.343 4.663 4.320 -0.001 0.000 0.309 249 A C -0.516 177.211 177.584 0.238 0.000 1.226 249 A CA -0.432 51.771 52.037 0.277 0.000 0.853 249 A CB 0.610 19.773 19.000 0.271 0.000 1.146 249 A HN 0.103 nan 8.150 nan 0.000 0.518 250 Q N 0.355 120.343 119.800 0.313 0.000 2.544 250 Q HA 0.476 4.816 4.340 -0.001 0.000 0.291 250 Q C -1.372 174.811 176.000 0.304 0.000 1.068 250 Q CA -0.832 55.163 55.803 0.319 0.000 0.785 250 Q CB 2.194 31.155 28.738 0.373 0.000 1.481 250 Q HN 0.773 nan 8.270 nan 0.000 0.430 251 C N 1.312 120.726 119.300 0.190 0.000 2.365 251 C HA 0.618 5.077 4.460 -0.001 0.000 0.351 251 C C -0.184 174.763 174.990 -0.073 0.000 1.240 251 C CA -0.659 58.443 59.018 0.139 0.000 2.062 251 C CB -0.219 27.648 27.740 0.213 0.000 2.387 251 C HN 0.635 nan 8.230 nan 0.000 0.537 252 L N 3.250 124.404 121.223 -0.116 0.000 2.296 252 L HA 0.657 4.996 4.340 -0.001 0.000 0.286 252 L C -0.788 175.885 176.870 -0.329 0.000 1.023 252 L CA -0.161 54.457 54.840 -0.371 0.000 0.812 252 L CB 1.067 42.877 42.059 -0.415 0.000 1.223 252 L HN 0.547 nan 8.230 nan 0.000 0.421 253 V N 4.148 123.810 119.914 -0.421 0.000 2.350 253 V HA 0.275 4.394 4.120 -0.001 0.000 0.276 253 V C -0.332 175.597 176.094 -0.275 0.000 1.028 253 V CA -0.562 61.575 62.300 -0.272 0.000 0.860 253 V CB 1.219 32.921 31.823 -0.202 0.000 0.990 253 V HN 0.642 nan 8.190 nan 0.000 0.453 254 D N 4.051 124.227 120.400 -0.374 0.000 2.373 254 D HA 0.203 4.842 4.640 -0.001 0.000 0.227 254 D C 0.991 177.160 176.300 -0.218 0.000 1.091 254 D CA -0.393 53.357 54.000 -0.417 0.000 0.840 254 D CB 1.842 42.044 40.800 -0.997 0.000 1.060 254 D HN 0.446 nan 8.370 nan 0.000 0.502 255 L N 3.690 124.904 121.223 -0.014 0.000 2.034 255 L HA -0.183 4.157 4.340 -0.001 0.000 0.217 255 L C 1.869 178.858 176.870 0.198 0.000 1.077 255 L CA 2.197 57.122 54.840 0.141 0.000 0.769 255 L CB -0.064 42.078 42.059 0.138 0.000 0.890 255 L HN 0.584 nan 8.230 nan 0.000 0.435 256 G N -3.074 105.768 108.800 0.069 0.000 3.262 256 G HA2 -0.051 3.908 3.960 -0.001 0.000 0.228 256 G HA3 -0.051 3.908 3.960 -0.001 0.000 0.228 256 G C 0.655 175.675 174.900 0.201 0.000 1.197 256 G CA -0.126 45.056 45.100 0.138 0.000 0.819 256 G HN 0.627 nan 8.290 nan 0.000 0.531 257 H N -0.242 118.756 119.070 -0.121 0.000 2.505 257 H HA 0.182 4.738 4.556 -0.001 0.000 0.289 257 H C -0.006 175.103 175.328 -0.365 0.000 1.052 257 H CA -0.492 55.376 56.048 -0.300 0.000 1.156 257 H CB 0.418 29.923 29.762 -0.428 0.000 1.507 257 H HN 0.350 nan 8.280 nan 0.000 0.548 258 H N -0.032 119.166 119.070 0.215 0.000 2.616 258 H HA 0.433 4.989 4.556 -0.001 0.000 0.353 258 H C 0.109 175.547 175.328 0.184 0.000 1.170 258 H CA -0.811 55.359 56.048 0.204 0.000 1.212 258 H CB 1.579 31.444 29.762 0.171 0.000 1.653 258 H HN 0.229 nan 8.280 nan 0.000 0.537 259 A N 2.452 125.442 122.820 0.283 0.000 2.448 259 A HA 0.196 4.515 4.320 -0.001 0.000 0.239 259 A C -2.124 175.568 177.584 0.181 0.000 1.080 259 A CA -0.949 51.214 52.037 0.210 0.000 0.779 259 A CB -0.682 18.408 19.000 0.149 0.000 1.026 259 A HN 0.416 nan 8.150 nan 0.000 0.499 260 P HA 0.077 nan 4.420 nan 0.000 0.265 260 P C 0.019 177.372 177.300 0.087 0.000 1.193 260 P CA 0.584 63.752 63.100 0.114 0.000 0.765 260 P CB 0.238 31.997 31.700 0.099 0.000 0.823 261 N N -1.245 117.497 118.700 0.070 0.000 2.936 261 N HA -0.137 4.603 4.740 -0.001 0.000 0.236 261 N C -0.370 175.163 175.510 0.038 0.000 0.930 261 N CA 1.164 54.242 53.050 0.047 0.000 0.966 261 N CB -2.322 36.189 38.487 0.041 0.000 1.090 261 N HN 0.384 nan 8.380 nan 0.000 0.592 262 T N 1.758 116.346 114.554 0.057 0.000 2.946 262 T HA -0.047 4.303 4.350 -0.001 0.000 0.312 262 T C 0.798 175.480 174.700 -0.031 0.000 1.066 262 T CA 0.022 62.142 62.100 0.034 0.000 1.138 262 T CB 0.505 69.421 68.868 0.080 0.000 1.014 262 T HN 0.162 nan 8.240 nan 0.000 0.544 263 N N 3.057 121.722 118.700 -0.058 0.000 2.602 263 N HA 0.125 4.864 4.740 -0.001 0.000 0.238 263 N C 0.969 176.371 175.510 -0.179 0.000 1.084 263 N CA -0.200 52.792 53.050 -0.097 0.000 0.952 263 N CB 0.020 38.458 38.487 -0.081 0.000 1.244 263 N HN 0.550 nan 8.380 nan 0.000 0.512 264 I N 1.887 122.328 120.570 -0.214 0.000 2.315 264 I HA -0.225 3.944 4.170 -0.001 0.000 0.248 264 I C 2.228 178.200 176.117 -0.242 0.000 1.117 264 I CA 0.733 61.838 61.300 -0.325 0.000 1.404 264 I CB 0.005 37.809 38.000 -0.327 0.000 1.071 264 I HN 0.529 nan 8.210 nan 0.000 0.419 265 E N 1.463 121.559 120.200 -0.174 0.000 2.204 265 E HA -0.301 4.048 4.350 -0.001 0.000 0.195 265 E C 2.094 178.588 176.600 -0.177 0.000 0.990 265 E CA 1.390 57.700 56.400 -0.149 0.000 0.821 265 E CB -0.646 28.964 29.700 -0.151 0.000 0.750 265 E HN 0.577 nan 8.360 nan 0.000 0.477 266 M N 0.795 120.271 119.600 -0.207 0.000 2.156 266 M HA -0.054 4.426 4.480 -0.001 0.000 0.264 266 M C 2.286 178.361 176.300 -0.374 0.000 1.067 266 M CA 1.213 56.375 55.300 -0.231 0.000 1.131 266 M CB -0.044 32.441 32.600 -0.192 0.000 1.368 266 M HN 0.012 nan 8.290 nan 0.000 0.416 267 I N -0.304 119.958 120.570 -0.514 0.000 2.208 267 I HA -0.289 3.880 4.170 -0.001 0.000 0.245 267 I C 2.211 177.991 176.117 -0.560 0.000 1.097 267 I CA 1.105 61.882 61.300 -0.873 0.000 1.363 267 I CB -0.476 37.022 38.000 -0.835 0.000 1.051 267 I HN 0.158 nan 8.210 nan 0.000 0.413 268 V N 1.032 120.767 119.914 -0.299 0.000 2.287 268 V HA -0.325 3.795 4.120 -0.001 0.000 0.248 268 V C 2.723 178.737 176.094 -0.134 0.000 1.053 268 V CA 2.100 64.320 62.300 -0.133 0.000 1.027 268 V CB -1.048 30.804 31.823 0.048 0.000 0.646 268 V HN 0.515 nan 8.190 nan 0.000 0.447 269 A N -0.233 122.490 122.820 -0.162 0.000 1.902 269 A HA -0.198 4.122 4.320 -0.001 0.000 0.217 269 A C 2.365 179.867 177.584 -0.136 0.000 1.181 269 A CA 1.504 53.455 52.037 -0.143 0.000 0.623 269 A CB -0.457 18.464 19.000 -0.133 0.000 0.818 269 A HN 0.408 nan 8.150 nan 0.000 0.443 270 R N -0.365 120.018 120.500 -0.196 0.000 2.073 270 R HA -0.061 4.278 4.340 -0.001 0.000 0.234 270 R C 2.117 178.447 176.300 0.049 0.000 1.134 270 R CA 1.350 57.392 56.100 -0.096 0.000 0.952 270 R CB -1.039 29.050 30.300 -0.353 0.000 0.850 270 R HN 0.592 nan 8.270 nan 0.000 0.433 271 L N 0.358 121.549 121.223 -0.053 0.000 2.046 271 L HA -0.151 4.188 4.340 -0.001 0.000 0.208 271 L C 2.498 179.420 176.870 0.087 0.000 1.077 271 L CA 1.124 56.024 54.840 0.099 0.000 0.747 271 L CB -0.427 41.663 42.059 0.052 0.000 0.896 271 L HN 0.117 nan 8.230 nan 0.000 0.432 272 I N -0.533 120.011 120.570 -0.044 0.000 2.179 272 I HA -0.340 3.829 4.170 -0.001 0.000 0.242 272 I C 2.725 178.744 176.117 -0.164 0.000 1.088 272 I CA 1.360 62.544 61.300 -0.192 0.000 1.357 272 I CB -0.328 37.424 38.000 -0.414 0.000 1.051 272 I HN 0.391 nan 8.210 nan 0.000 0.409 273 Q N 0.864 120.591 119.800 -0.123 0.000 2.135 273 Q HA -0.206 4.133 4.340 -0.001 0.000 0.204 273 Q C 1.412 177.211 176.000 -0.336 0.000 0.981 273 Q CA 1.857 57.523 55.803 -0.228 0.000 0.856 273 Q CB -0.001 28.609 28.738 -0.213 0.000 0.902 273 Q HN 0.464 nan 8.270 nan 0.000 0.425 274 F N -0.459 119.483 119.950 -0.013 0.000 2.660 274 F HA 0.313 4.839 4.527 -0.001 0.000 0.297 274 F C 1.161 177.040 175.800 0.131 0.000 1.132 274 F CA 0.301 58.338 58.000 0.062 0.000 1.372 274 F CB 0.615 39.638 39.000 0.039 0.000 1.003 274 F HN 0.181 nan 8.300 nan 0.000 0.524 275 G N 0.995 109.886 108.800 0.150 0.000 2.379 275 G HA2 -0.332 3.628 3.960 -0.001 0.000 0.297 275 G HA3 -0.332 3.628 3.960 -0.001 0.000 0.297 275 G C 1.020 176.054 174.900 0.224 0.000 1.004 275 G CA 0.294 45.486 45.100 0.153 0.000 0.921 275 G HN 0.253 nan 8.290 nan 0.000 0.511 276 K N -0.983 119.575 120.400 0.263 0.000 2.506 276 K HA 0.258 4.578 4.320 -0.001 0.000 0.204 276 K C 0.480 177.198 176.600 0.196 0.000 1.045 276 K CA -0.569 55.879 56.287 0.268 0.000 1.074 276 K CB 0.658 33.386 32.500 0.379 0.000 0.842 276 K HN 0.380 nan 8.250 nan 0.000 0.514 277 L N 1.147 122.464 121.223 0.156 0.000 2.334 277 L HA 0.305 4.644 4.340 -0.001 0.000 0.286 277 L C 1.123 177.981 176.870 -0.020 0.000 1.108 277 L CA 0.218 55.081 54.840 0.038 0.000 0.875 277 L CB 0.754 42.874 42.059 0.103 0.000 1.246 277 L HN 0.211 nan 8.230 nan 0.000 0.439 278 G N 2.926 111.628 108.800 -0.163 0.000 2.408 278 G HA2 0.426 4.385 3.960 -0.001 0.000 0.215 278 G HA3 0.426 4.385 3.960 -0.001 0.000 0.215 278 G C 0.544 175.001 174.900 -0.739 0.000 1.156 278 G CA 0.663 45.566 45.100 -0.330 0.000 0.793 278 G HN 0.969 nan 8.290 nan 0.000 0.535 279 G N -1.836 106.478 108.800 -0.810 0.000 2.340 279 G HA2 0.467 4.427 3.960 -0.001 0.000 0.299 279 G HA3 0.467 4.427 3.960 -0.001 0.000 0.299 279 G C -1.850 172.574 174.900 -0.794 0.000 1.291 279 G CA -1.024 43.646 45.100 -0.717 0.000 0.841 279 G HN 0.060 nan 8.290 nan 0.000 0.500 280 F N -0.605 119.103 119.950 -0.404 0.000 2.593 280 F HA 0.642 5.169 4.527 -0.001 0.000 0.320 280 F C 0.141 175.749 175.800 -0.320 0.000 1.060 280 F CA -0.641 57.062 58.000 -0.495 0.000 0.940 280 F CB 2.481 40.907 39.000 -0.957 0.000 1.268 280 F HN 0.378 nan 8.300 nan 0.000 0.475 281 H N 1.360 120.266 119.070 -0.274 0.000 2.762 281 H HA 0.352 4.908 4.556 -0.001 0.000 0.310 281 H C -1.275 173.937 175.328 -0.195 0.000 1.004 281 H CA -0.733 55.217 56.048 -0.163 0.000 1.267 281 H CB 1.052 30.719 29.762 -0.158 0.000 1.437 281 H HN 0.326 nan 8.280 nan 0.000 0.498 282 F N 3.187 123.253 119.950 0.194 0.000 2.384 282 F HA 0.190 4.716 4.527 -0.001 0.000 0.338 282 F C 0.516 176.363 175.800 0.079 0.000 1.103 282 F CA -0.227 57.852 58.000 0.132 0.000 1.157 282 F CB 1.036 40.118 39.000 0.138 0.000 1.167 282 F HN 0.709 nan 8.300 nan 0.000 0.529 283 N N -0.587 118.284 118.700 0.285 0.000 3.836 283 N HA 0.287 5.026 4.740 -0.001 0.000 0.229 283 N C -2.229 173.373 175.510 0.154 0.000 1.375 283 N CA -0.981 52.171 53.050 0.169 0.000 0.838 283 N CB 0.918 39.462 38.487 0.094 0.000 1.447 283 N HN 0.307 nan 8.380 nan 0.000 0.458 284 D N -1.470 118.999 120.400 0.115 0.000 2.493 284 D HA 0.825 5.464 4.640 -0.001 0.000 0.239 284 D C -1.133 175.218 176.300 0.084 0.000 1.049 284 D CA -0.044 54.017 54.000 0.102 0.000 1.008 284 D CB 2.048 42.903 40.800 0.092 0.000 1.398 284 D HN 0.822 nan 8.370 nan 0.000 0.513 285 S N -0.378 115.362 115.700 0.067 0.000 2.615 285 S HA 0.383 4.853 4.470 -0.001 0.000 0.268 285 S C -0.121 174.470 174.600 -0.015 0.000 1.146 285 S CA -0.774 57.459 58.200 0.055 0.000 0.818 285 S CB 2.336 65.588 63.200 0.087 0.000 1.111 285 S HN 0.472 nan 8.310 nan 0.000 0.465 286 K N -0.994 119.344 120.400 -0.104 0.000 2.548 286 K HA 0.332 4.651 4.320 -0.001 0.000 0.209 286 K C 0.110 176.411 176.600 -0.499 0.000 1.420 286 K CA 0.006 56.070 56.287 -0.372 0.000 0.985 286 K CB 0.191 32.308 32.500 -0.639 0.000 1.249 286 K HN 0.663 nan 8.250 nan 0.000 0.557 287 Y N -0.663 119.699 120.300 0.105 0.000 2.583 287 Y HA 0.399 4.949 4.550 -0.001 0.000 0.270 287 Y C 1.485 177.483 175.900 0.163 0.000 1.113 287 Y CA 0.327 58.498 58.100 0.119 0.000 1.307 287 Y CB 0.071 38.596 38.460 0.108 0.000 1.369 287 Y HN 0.078 nan 8.280 nan 0.000 0.506 288 G N -0.930 108.074 108.800 0.339 0.000 3.302 288 G HA2 0.190 4.149 3.960 -0.001 0.000 0.170 288 G HA3 0.190 4.149 3.960 -0.001 0.000 0.170 288 G C -1.229 173.769 174.900 0.164 0.000 1.119 288 G CA -0.249 45.028 45.100 0.296 0.000 0.826 288 G HN -0.006 nan 8.290 nan 0.000 0.646 289 D N 0.554 120.990 120.400 0.060 0.000 2.713 289 D HA 0.226 4.865 4.640 -0.001 0.000 0.229 289 D C 0.503 176.845 176.300 0.071 0.000 1.136 289 D CA -0.357 53.673 54.000 0.051 0.000 1.010 289 D CB -0.021 40.750 40.800 -0.049 0.000 1.084 289 D HN 0.131 nan 8.370 nan 0.000 0.495 290 D N 1.032 121.498 120.400 0.110 0.000 2.263 290 D HA -0.137 4.503 4.640 -0.001 0.000 0.208 290 D C 0.275 176.620 176.300 0.076 0.000 0.971 290 D CA 0.502 54.572 54.000 0.117 0.000 0.867 290 D CB -0.006 40.886 40.800 0.154 0.000 0.929 290 D HN 0.431 nan 8.370 nan 0.000 0.492 291 D N -0.073 120.361 120.400 0.057 0.000 2.751 291 D HA -0.182 4.457 4.640 -0.001 0.000 0.233 291 D C 0.049 176.353 176.300 0.008 0.000 1.149 291 D CA 0.388 54.402 54.000 0.022 0.000 0.682 291 D CB -1.261 39.535 40.800 -0.006 0.000 1.068 291 D HN 0.330 nan 8.370 nan 0.000 0.429 292 L N 0.050 121.304 121.223 0.051 0.000 2.468 292 L HA 0.214 4.553 4.340 -0.001 0.000 0.254 292 L C 0.943 177.865 176.870 0.088 0.000 1.171 292 L CA -0.670 54.210 54.840 0.067 0.000 0.809 292 L CB 0.403 42.512 42.059 0.083 0.000 1.155 292 L HN -0.196 nan 8.230 nan 0.000 0.473 293 D N 1.394 121.863 120.400 0.116 0.000 2.531 293 D HA 0.188 4.827 4.640 -0.001 0.000 0.239 293 D C 0.183 176.544 176.300 0.101 0.000 1.144 293 D CA 0.277 54.352 54.000 0.126 0.000 0.869 293 D CB 0.601 41.466 40.800 0.108 0.000 1.160 293 D HN 0.585 nan 8.370 nan 0.000 0.484 294 A N 2.340 125.224 122.820 0.108 0.000 2.567 294 A HA 0.415 4.735 4.320 -0.001 0.000 0.240 294 A C 1.705 179.334 177.584 0.076 0.000 1.053 294 A CA 0.473 52.574 52.037 0.107 0.000 0.755 294 A CB -0.309 18.754 19.000 0.106 0.000 0.978 294 A HN 1.006 nan 8.150 nan 0.000 0.507 295 G N 0.984 109.837 108.800 0.089 0.000 2.189 295 G HA2 -0.089 3.870 3.960 -0.001 0.000 0.267 295 G HA3 -0.089 3.870 3.960 -0.001 0.000 0.267 295 G C 1.163 176.107 174.900 0.074 0.000 0.975 295 G CA 1.210 46.360 45.100 0.084 0.000 0.644 295 G HN 2.073 nan 8.290 nan 0.000 0.537 296 A N -0.528 122.333 122.820 0.068 0.000 2.066 296 A HA 0.418 4.737 4.320 -0.001 0.000 0.218 296 A C 2.191 179.808 177.584 0.056 0.000 1.157 296 A CA 1.889 53.962 52.037 0.058 0.000 0.670 296 A CB -0.156 18.881 19.000 0.062 0.000 0.804 296 A HN 0.526 nan 8.150 nan 0.000 0.453 297 I N -1.579 119.026 120.570 0.058 0.000 3.366 297 I HA 0.151 4.320 4.170 -0.001 0.000 0.267 297 I C 0.321 176.468 176.117 0.050 0.000 1.149 297 I CA 0.726 62.052 61.300 0.043 0.000 1.436 297 I CB -0.754 37.261 38.000 0.025 0.000 1.379 297 I HN 0.220 nan 8.210 nan 0.000 0.460 298 E N 2.392 122.632 120.200 0.068 0.000 2.873 298 E HA 0.191 4.541 4.350 -0.001 0.000 0.232 298 E C -1.789 174.882 176.600 0.118 0.000 1.123 298 E CA -1.415 55.035 56.400 0.083 0.000 0.809 298 E CB 1.808 31.547 29.700 0.064 0.000 1.366 298 E HN 0.116 nan 8.360 nan 0.000 0.400 299 P HA -0.212 nan 4.420 nan 0.000 0.218 299 P C 1.176 178.632 177.300 0.260 0.000 1.149 299 P CA 0.973 64.204 63.100 0.220 0.000 0.817 299 P CB 0.263 32.118 31.700 0.258 0.000 0.785 300 Y N 1.949 122.215 120.300 -0.056 0.000 2.200 300 Y HA -0.106 4.443 4.550 -0.001 0.000 0.290 300 Y C 2.897 178.753 175.900 -0.073 0.000 1.137 300 Y CA 1.199 59.074 58.100 -0.374 0.000 1.163 300 Y CB -0.908 37.257 38.460 -0.492 0.000 0.988 300 Y HN -0.213 nan 8.280 nan 0.000 0.518 301 R N -0.286 120.215 120.500 0.002 0.000 2.091 301 R HA -0.198 4.141 4.340 -0.001 0.000 0.238 301 R C 2.166 178.461 176.300 -0.007 0.000 1.136 301 R CA 1.738 57.805 56.100 -0.055 0.000 0.959 301 R CB -0.665 29.639 30.300 0.007 0.000 0.856 301 R HN 0.414 nan 8.270 nan 0.000 0.437 302 L N 0.463 121.741 121.223 0.092 0.000 2.046 302 L HA -0.127 4.213 4.340 -0.001 0.000 0.208 302 L C 2.025 179.018 176.870 0.205 0.000 1.077 302 L CA 1.716 56.651 54.840 0.159 0.000 0.747 302 L CB -0.812 41.352 42.059 0.175 0.000 0.896 302 L HN 0.271 nan 8.230 nan 0.000 0.432 303 F N -0.325 119.646 119.950 0.035 0.000 2.102 303 F HA -0.220 4.307 4.527 -0.001 0.000 0.298 303 F C 2.036 177.798 175.800 -0.062 0.000 1.105 303 F CA 1.784 59.805 58.000 0.034 0.000 1.239 303 F CB -0.394 38.630 39.000 0.039 0.000 0.991 303 F HN 0.051 nan 8.300 nan 0.000 0.474 304 L N -0.515 120.520 121.223 -0.314 0.000 2.131 304 L HA -0.203 4.136 4.340 -0.001 0.000 0.210 304 L C 2.362 179.051 176.870 -0.302 0.000 1.092 304 L CA 0.806 55.383 54.840 -0.438 0.000 0.759 304 L CB -0.825 40.994 42.059 -0.399 0.000 0.903 304 L HN 0.092 nan 8.230 nan 0.000 0.435 305 V N -0.783 119.016 119.914 -0.192 0.000 2.307 305 V HA -0.252 3.867 4.120 -0.001 0.000 0.245 305 V C 2.180 178.115 176.094 -0.264 0.000 1.045 305 V CA 1.750 63.939 62.300 -0.184 0.000 1.024 305 V CB -0.490 31.239 31.823 -0.157 0.000 0.651 305 V HN 0.221 nan 8.190 nan 0.000 0.449 306 F N 0.878 120.701 119.950 -0.211 0.000 2.293 306 F HA -0.106 4.420 4.527 -0.001 0.000 0.300 306 F C 2.257 177.918 175.800 -0.232 0.000 1.086 306 F CA 1.626 59.515 58.000 -0.185 0.000 1.375 306 F CB -0.560 38.320 39.000 -0.200 0.000 1.045 306 F HN 0.251 nan 8.300 nan 0.000 0.516 307 N N 0.329 118.854 118.700 -0.291 0.000 2.166 307 N HA -0.181 4.558 4.740 -0.001 0.000 0.186 307 N C 1.699 177.117 175.510 -0.154 0.000 1.019 307 N CA 1.426 54.268 53.050 -0.348 0.000 0.856 307 N CB -0.097 38.042 38.487 -0.580 0.000 0.993 307 N HN 0.058 nan 8.380 nan 0.000 0.426 308 E N 0.199 120.322 120.200 -0.129 0.000 2.152 308 E HA -0.059 4.290 4.350 -0.001 0.000 0.192 308 E C 2.054 178.666 176.600 0.020 0.000 0.983 308 E CA 0.444 56.805 56.400 -0.066 0.000 0.818 308 E CB -0.197 29.462 29.700 -0.068 0.000 0.758 308 E HN 0.492 nan 8.360 nan 0.000 0.467 309 L N 0.170 121.445 121.223 0.087 0.000 2.027 309 L HA -0.127 4.212 4.340 -0.001 0.000 0.206 309 L C 2.474 179.509 176.870 0.275 0.000 1.074 309 L CA 0.775 55.784 54.840 0.281 0.000 0.745 309 L CB -0.501 41.722 42.059 0.273 0.000 0.898 309 L HN -0.021 nan 8.230 nan 0.000 0.433 310 V N -0.074 119.952 119.914 0.186 0.000 2.427 310 V HA -0.276 3.844 4.120 -0.001 0.000 0.248 310 V C 2.120 178.262 176.094 0.080 0.000 1.051 310 V CA 1.985 64.373 62.300 0.148 0.000 1.048 310 V CB -0.467 31.397 31.823 0.068 0.000 0.666 310 V HN 0.463 nan 8.190 nan 0.000 0.456 311 D N 0.450 120.868 120.400 0.030 0.000 2.144 311 D HA -0.128 4.511 4.640 -0.001 0.000 0.199 311 D C 2.127 178.420 176.300 -0.011 0.000 0.984 311 D CA 1.348 55.346 54.000 -0.004 0.000 0.834 311 D CB -0.091 40.688 40.800 -0.036 0.000 0.955 311 D HN 0.359 nan 8.370 nan 0.000 0.465 312 A N 0.419 123.229 122.820 -0.017 0.000 1.908 312 A HA -0.235 4.084 4.320 -0.001 0.000 0.218 312 A C 2.171 179.749 177.584 -0.011 0.000 1.181 312 A CA 1.887 53.867 52.037 -0.095 0.000 0.627 312 A CB -0.788 18.049 19.000 -0.271 0.000 0.818 312 A HN 0.444 nan 8.150 nan 0.000 0.445 313 E N -0.227 120.029 120.200 0.093 0.000 2.072 313 E HA -0.084 4.265 4.350 -0.001 0.000 0.191 313 E C 2.123 178.758 176.600 0.057 0.000 0.985 313 E CA 0.948 57.414 56.400 0.111 0.000 0.801 313 E CB -0.265 29.533 29.700 0.163 0.000 0.750 313 E HN 0.518 nan 8.360 nan 0.000 0.452 314 A N 1.337 124.182 122.820 0.041 0.000 1.972 314 A HA -0.142 4.177 4.320 -0.001 0.000 0.219 314 A C 2.097 179.682 177.584 0.002 0.000 1.169 314 A CA 1.204 53.253 52.037 0.020 0.000 0.635 314 A CB -0.403 18.605 19.000 0.012 0.000 0.810 314 A HN 0.184 nan 8.150 nan 0.000 0.446 315 R N -1.517 118.975 120.500 -0.013 0.000 2.276 315 R HA 0.128 4.467 4.340 -0.001 0.000 0.203 315 R C 1.245 177.529 176.300 -0.026 0.000 1.017 315 R CA 0.602 56.684 56.100 -0.030 0.000 1.010 315 R CB -0.138 30.129 30.300 -0.055 0.000 0.900 315 R HN 0.733 nan 8.270 nan 0.000 0.469 316 G N 0.912 109.706 108.800 -0.011 0.000 2.131 316 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.223 316 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.223 316 G C 0.184 175.076 174.900 -0.013 0.000 0.990 316 G CA -0.100 44.998 45.100 -0.003 0.000 0.671 316 G HN 0.117 nan 8.290 nan 0.000 0.521 317 V N 1.518 121.409 119.914 -0.039 0.000 2.673 317 V HA 0.297 4.416 4.120 -0.001 0.000 0.303 317 V C 0.729 176.820 176.094 -0.006 0.000 1.046 317 V CA 0.212 62.473 62.300 -0.066 0.000 1.126 317 V CB 1.088 32.802 31.823 -0.181 0.000 0.934 317 V HN 0.287 nan 8.190 nan 0.000 0.487 318 K N 2.663 123.064 120.400 0.002 0.000 2.166 318 K HA 0.548 4.868 4.320 -0.001 0.000 0.245 318 K C 1.044 177.669 176.600 0.040 0.000 0.967 318 K CA -0.006 56.300 56.287 0.032 0.000 0.863 318 K CB 1.288 33.809 32.500 0.035 0.000 1.107 318 K HN 0.989 nan 8.250 nan 0.000 0.436 319 G N 1.211 110.028 108.800 0.029 0.000 2.258 319 G HA2 -0.284 3.675 3.960 -0.001 0.000 0.274 319 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.274 319 G C -0.392 174.470 174.900 -0.063 0.000 1.021 319 G CA 0.275 45.391 45.100 0.025 0.000 0.798 319 G HN 0.415 nan 8.290 nan 0.000 0.507 320 F N 2.751 122.447 119.950 -0.424 0.000 2.334 320 F HA 0.555 5.081 4.527 -0.001 0.000 0.365 320 F C 0.176 175.654 175.800 -0.536 0.000 1.124 320 F CA -1.728 56.072 58.000 -0.334 0.000 1.166 320 F CB 0.417 39.325 39.000 -0.153 0.000 1.355 320 F HN 0.227 nan 8.300 nan 0.000 0.532 321 H N 5.725 124.645 119.070 -0.250 0.000 2.448 321 H HA 0.276 4.831 4.556 -0.001 0.000 0.237 321 H C -2.406 172.709 175.328 -0.356 0.000 1.391 321 H CA -1.790 54.089 56.048 -0.283 0.000 1.477 321 H CB 0.303 30.012 29.762 -0.089 0.000 1.520 321 H HN 0.410 nan 8.280 nan 0.000 0.502 322 P HA 0.125 nan 4.420 nan 0.000 0.268 322 P C -0.085 176.931 177.300 -0.474 0.000 1.205 322 P CA -0.235 62.566 63.100 -0.498 0.000 0.771 322 P CB 0.876 32.259 31.700 -0.527 0.000 0.858 323 A N 2.722 125.332 122.820 -0.349 0.000 2.320 323 A HA 0.295 4.615 4.320 -0.001 0.000 0.287 323 A C -0.554 176.905 177.584 -0.209 0.000 1.181 323 A CA -0.227 51.688 52.037 -0.204 0.000 0.831 323 A CB -0.426 18.543 19.000 -0.052 0.000 1.102 323 A HN 0.645 nan 8.150 nan 0.000 0.513 324 H N 1.495 120.635 119.070 0.118 0.000 2.504 324 H HA 0.608 5.163 4.556 -0.001 0.000 0.322 324 H C -0.488 174.980 175.328 0.232 0.000 1.055 324 H CA -0.145 56.060 56.048 0.262 0.000 1.231 324 H CB 1.424 31.364 29.762 0.296 0.000 1.417 324 H HN 0.696 nan 8.280 nan 0.000 0.472 325 M N 2.763 122.600 119.600 0.395 0.000 2.531 325 M HA 0.403 4.883 4.480 -0.001 0.000 0.286 325 M C -1.039 175.420 176.300 0.266 0.000 1.232 325 M CA -0.351 55.109 55.300 0.266 0.000 0.877 325 M CB 2.591 35.312 32.600 0.202 0.000 1.726 325 M HN 0.388 nan 8.290 nan 0.000 0.463 326 I N 1.271 121.922 120.570 0.135 0.000 2.353 326 I HA 0.339 4.509 4.170 -0.001 0.000 0.293 326 I C -0.741 175.318 176.117 -0.097 0.000 0.992 326 I CA -0.192 61.170 61.300 0.104 0.000 1.268 326 I CB 1.162 39.210 38.000 0.079 0.000 1.387 326 I HN 0.598 nan 8.210 nan 0.000 0.478 327 D N 6.783 127.138 120.400 -0.076 0.000 2.389 327 D HA 0.362 5.002 4.640 -0.001 0.000 0.256 327 D C -0.953 175.337 176.300 -0.018 0.000 1.239 327 D CA -0.214 53.724 54.000 -0.105 0.000 0.925 327 D CB 0.795 41.470 40.800 -0.209 0.000 1.145 327 D HN 0.467 nan 8.370 nan 0.000 0.542 328 Q N 0.721 120.479 119.800 -0.071 0.000 2.495 328 Q HA 0.855 5.194 4.340 -0.001 0.000 0.287 328 Q C -1.272 174.513 176.000 -0.358 0.000 1.078 328 Q CA -1.389 54.317 55.803 -0.162 0.000 0.793 328 Q CB 2.445 31.110 28.738 -0.121 0.000 1.459 328 Q HN 0.401 nan 8.270 nan 0.000 0.422 329 A N 0.935 123.502 122.820 -0.422 0.000 2.330 329 A HA 0.638 4.957 4.320 -0.001 0.000 0.313 329 A C -1.636 175.641 177.584 -0.513 0.000 1.124 329 A CA -0.569 51.251 52.037 -0.363 0.000 0.774 329 A CB 0.349 19.293 19.000 -0.093 0.000 1.198 329 A HN 0.772 nan 8.150 nan 0.000 0.465 330 H N 2.563 121.662 119.070 0.049 0.000 2.691 330 H HA 0.275 4.830 4.556 -0.001 0.000 0.281 330 H C 0.255 175.624 175.328 0.069 0.000 1.121 330 H CA -0.777 55.301 56.048 0.049 0.000 1.254 330 H CB 0.781 30.559 29.762 0.026 0.000 1.390 330 H HN 0.642 nan 8.280 nan 0.000 0.491 331 N N 1.772 120.553 118.700 0.136 0.000 2.409 331 N HA -0.051 4.688 4.740 -0.001 0.000 0.174 331 N C 1.008 176.618 175.510 0.167 0.000 1.037 331 N CA 0.693 53.834 53.050 0.152 0.000 0.898 331 N CB 0.874 39.451 38.487 0.150 0.000 1.010 331 N HN 0.481 nan 8.380 nan 0.000 0.445 332 V N -2.187 117.810 119.914 0.138 0.000 3.017 332 V HA 0.447 4.566 4.120 -0.001 0.000 0.354 332 V C 0.029 176.176 176.094 0.087 0.000 1.389 332 V CA -0.275 62.087 62.300 0.102 0.000 1.163 332 V CB -0.199 31.668 31.823 0.074 0.000 1.178 332 V HN 0.168 nan 8.190 nan 0.000 0.547 333 T N -3.884 110.733 114.554 0.105 0.000 2.787 333 T HA 0.453 4.802 4.350 -0.001 0.000 0.297 333 T C -1.280 173.466 174.700 0.077 0.000 1.221 333 T CA -0.333 61.816 62.100 0.081 0.000 1.006 333 T CB 2.074 70.984 68.868 0.070 0.000 1.328 333 T HN 0.160 nan 8.240 nan 0.000 0.509 334 D N 1.299 121.733 120.400 0.056 0.000 2.339 334 D HA 0.258 4.897 4.640 -0.001 0.000 0.256 334 D C -1.525 174.747 176.300 -0.047 0.000 1.214 334 D CA -1.921 52.111 54.000 0.054 0.000 0.877 334 D CB 1.421 42.290 40.800 0.114 0.000 1.111 334 D HN 0.113 nan 8.370 nan 0.000 0.478 335 P HA -0.169 nan 4.420 nan 0.000 0.216 335 P C 1.619 178.701 177.300 -0.362 0.000 1.154 335 P CA 1.120 64.084 63.100 -0.227 0.000 0.865 335 P CB 0.254 31.937 31.700 -0.029 0.000 0.789 336 I N -0.645 119.775 120.570 -0.250 0.000 2.226 336 I HA -0.235 3.934 4.170 -0.001 0.000 0.245 336 I C 2.267 178.113 176.117 -0.453 0.000 1.100 336 I CA 1.549 62.628 61.300 -0.367 0.000 1.374 336 I CB -0.681 37.042 38.000 -0.462 0.000 1.057 336 I HN 0.028 nan 8.210 nan 0.000 0.413 337 E N 0.396 120.348 120.200 -0.413 0.000 2.077 337 E HA -0.170 4.179 4.350 -0.001 0.000 0.193 337 E C 2.353 178.823 176.600 -0.217 0.000 0.989 337 E CA 1.426 57.647 56.400 -0.297 0.000 0.800 337 E CB -0.121 29.503 29.700 -0.127 0.000 0.746 337 E HN 0.329 nan 8.360 nan 0.000 0.452 338 S N 0.962 116.516 115.700 -0.244 0.000 2.356 338 S HA -0.094 4.376 4.470 -0.001 0.000 0.223 338 S C 2.031 176.490 174.600 -0.234 0.000 1.032 338 S CA 0.772 58.843 58.200 -0.215 0.000 1.005 338 S CB -0.147 62.894 63.200 -0.266 0.000 0.867 338 S HN 0.168 nan 8.310 nan 0.000 0.449 339 L N 0.848 121.851 121.223 -0.368 0.000 2.083 339 L HA -0.097 4.242 4.340 -0.001 0.000 0.209 339 L C 2.170 178.949 176.870 -0.150 0.000 1.083 339 L CA 0.988 55.693 54.840 -0.225 0.000 0.752 339 L CB -0.523 41.389 42.059 -0.245 0.000 0.899 339 L HN 0.315 nan 8.230 nan 0.000 0.433 340 I N 0.064 120.522 120.570 -0.186 0.000 2.099 340 I HA -0.321 3.849 4.170 -0.001 0.000 0.239 340 I C 2.110 178.172 176.117 -0.092 0.000 1.066 340 I CA 1.390 62.603 61.300 -0.145 0.000 1.324 340 I CB -0.345 37.545 38.000 -0.183 0.000 1.037 340 I HN 0.343 nan 8.210 nan 0.000 0.401 341 N N 0.318 118.967 118.700 -0.086 0.000 2.381 341 N HA -0.098 4.642 4.740 -0.001 0.000 0.182 341 N C 1.928 177.416 175.510 -0.037 0.000 1.025 341 N CA 0.982 54.001 53.050 -0.051 0.000 0.888 341 N CB -0.155 38.309 38.487 -0.038 0.000 0.965 341 N HN 0.213 nan 8.380 nan 0.000 0.438 342 S N 0.441 116.122 115.700 -0.031 0.000 2.371 342 S HA 0.047 4.517 4.470 -0.001 0.000 0.224 342 S C 2.073 176.659 174.600 -0.023 0.000 1.029 342 S CA 0.841 59.039 58.200 -0.003 0.000 0.978 342 S CB -0.203 63.021 63.200 0.040 0.000 0.833 342 S HN 0.465 nan 8.310 nan 0.000 0.466 343 A N 2.323 125.128 122.820 -0.026 0.000 1.902 343 A HA -0.175 4.144 4.320 -0.001 0.000 0.217 343 A C 1.845 179.406 177.584 -0.038 0.000 1.181 343 A CA 1.714 53.742 52.037 -0.016 0.000 0.623 343 A CB -0.889 18.104 19.000 -0.011 0.000 0.818 343 A HN 0.616 nan 8.150 nan 0.000 0.443 344 N N -0.640 118.032 118.700 -0.046 0.000 2.084 344 N HA -0.156 4.584 4.740 -0.001 0.000 0.190 344 N C 1.678 177.135 175.510 -0.088 0.000 1.030 344 N CA 1.152 54.169 53.050 -0.055 0.000 0.849 344 N CB -0.147 38.312 38.487 -0.046 0.000 1.012 344 N HN 0.357 nan 8.380 nan 0.000 0.423 345 E N 1.074 121.226 120.200 -0.080 0.000 2.118 345 E HA -0.131 4.218 4.350 -0.001 0.000 0.195 345 E C 2.009 178.503 176.600 -0.176 0.000 0.992 345 E CA 0.716 57.062 56.400 -0.090 0.000 0.804 345 E CB -0.151 29.524 29.700 -0.042 0.000 0.741 345 E HN 0.481 nan 8.360 nan 0.000 0.458 346 I N 0.244 120.677 120.570 -0.229 0.000 2.252 346 I HA -0.232 3.938 4.170 -0.001 0.000 0.245 346 I C 2.544 178.261 176.117 -0.666 0.000 1.102 346 I CA 0.898 61.933 61.300 -0.441 0.000 1.385 346 I CB -0.168 37.605 38.000 -0.379 0.000 1.064 346 I HN -0.025 nan 8.210 nan 0.000 0.414 347 R N 0.164 120.420 120.500 -0.407 0.000 2.148 347 R HA -0.112 4.227 4.340 -0.001 0.000 0.227 347 R C 2.418 178.516 176.300 -0.336 0.000 1.103 347 R CA 0.796 56.658 56.100 -0.398 0.000 0.983 347 R CB -0.201 30.018 30.300 -0.136 0.000 0.874 347 R HN 0.303 nan 8.270 nan 0.000 0.451 348 R N 0.509 120.853 120.500 -0.260 0.000 2.070 348 R HA -0.112 4.228 4.340 -0.001 0.000 0.233 348 R C 2.112 178.293 176.300 -0.199 0.000 1.137 348 R CA 1.621 57.609 56.100 -0.186 0.000 0.945 348 R CB -0.226 29.999 30.300 -0.125 0.000 0.845 348 R HN 0.182 nan 8.270 nan 0.000 0.430 349 A N 0.072 122.743 122.820 -0.248 0.000 1.902 349 A HA -0.225 4.094 4.320 -0.001 0.000 0.217 349 A C 2.018 179.389 177.584 -0.355 0.000 1.181 349 A CA 1.394 53.348 52.037 -0.138 0.000 0.623 349 A CB -0.896 18.040 19.000 -0.108 0.000 0.818 349 A HN 0.627 nan 8.150 nan 0.000 0.443 350 Y N 0.792 120.445 120.300 -1.079 0.000 2.145 350 Y HA -0.121 4.428 4.550 -0.001 0.000 0.286 350 Y C 2.640 178.264 175.900 -0.460 0.000 1.145 350 Y CA 1.288 58.738 58.100 -1.083 0.000 1.148 350 Y CB -0.784 36.718 38.460 -1.597 0.000 0.981 350 Y HN 0.299 nan 8.280 nan 0.000 0.507 351 A N 0.259 122.784 122.820 -0.491 0.000 1.908 351 A HA -0.273 4.047 4.320 -0.001 0.000 0.218 351 A C 2.122 179.562 177.584 -0.240 0.000 1.181 351 A CA 2.072 53.873 52.037 -0.394 0.000 0.627 351 A CB -0.826 18.043 19.000 -0.217 0.000 0.818 351 A HN 0.694 nan 8.150 nan 0.000 0.445 352 Q N -0.754 118.990 119.800 -0.093 0.000 2.124 352 Q HA -0.046 4.294 4.340 -0.001 0.000 0.202 352 Q C 2.344 178.504 176.000 0.266 0.000 0.977 352 Q CA 1.258 57.113 55.803 0.087 0.000 0.850 352 Q CB -0.379 28.451 28.738 0.154 0.000 0.901 352 Q HN 0.693 nan 8.270 nan 0.000 0.429 353 A N 0.730 123.645 122.820 0.158 0.000 1.969 353 A HA -0.120 4.200 4.320 -0.001 0.000 0.218 353 A C 1.967 179.508 177.584 -0.071 0.000 1.169 353 A CA 0.927 52.967 52.037 0.005 0.000 0.635 353 A CB -0.485 18.430 19.000 -0.141 0.000 0.810 353 A HN 0.295 nan 8.150 nan 0.000 0.445 354 L N -0.659 120.438 121.223 -0.210 0.000 2.291 354 L HA -0.056 4.283 4.340 -0.001 0.000 0.214 354 L C 2.068 178.882 176.870 -0.095 0.000 1.120 354 L CA 0.482 55.196 54.840 -0.211 0.000 0.799 354 L CB -0.333 41.506 42.059 -0.367 0.000 0.925 354 L HN 0.373 nan 8.230 nan 0.000 0.446 355 L N -0.779 120.416 121.223 -0.047 0.000 2.395 355 L HA 0.013 4.353 4.340 -0.001 0.000 0.218 355 L C 0.843 177.732 176.870 0.032 0.000 1.130 355 L CA -0.195 54.636 54.840 -0.014 0.000 0.826 355 L CB -0.144 41.905 42.059 -0.016 0.000 0.941 355 L HN -0.036 nan 8.230 nan 0.000 0.451 356 V N 1.468 121.428 119.914 0.077 0.000 2.557 356 V HA -0.143 3.977 4.120 -0.001 0.000 0.301 356 V C 0.510 176.637 176.094 0.056 0.000 1.026 356 V CA 0.232 62.593 62.300 0.102 0.000 1.137 356 V CB 0.365 32.260 31.823 0.120 0.000 0.917 356 V HN 0.166 nan 8.190 nan 0.000 0.484 357 D N 5.678 126.115 120.400 0.061 0.000 2.383 357 D HA 0.072 4.711 4.640 -0.001 0.000 0.245 357 D C 1.345 177.666 176.300 0.035 0.000 1.263 357 D CA -0.273 53.749 54.000 0.038 0.000 0.936 357 D CB 0.535 41.361 40.800 0.043 0.000 1.053 357 D HN 0.354 nan 8.370 nan 0.000 0.507 358 R N 2.994 123.505 120.500 0.018 0.000 2.081 358 R HA -0.121 4.218 4.340 -0.001 0.000 0.235 358 R C 1.800 178.095 176.300 -0.008 0.000 1.131 358 R CA 1.221 57.327 56.100 0.010 0.000 0.960 358 R CB -0.864 29.438 30.300 0.003 0.000 0.856 358 R HN 0.493 nan 8.270 nan 0.000 0.436 359 A N 1.320 124.127 122.820 -0.022 0.000 1.877 359 A HA -0.062 4.257 4.320 -0.001 0.000 0.216 359 A C 2.437 179.965 177.584 -0.093 0.000 1.186 359 A CA 1.880 53.888 52.037 -0.049 0.000 0.620 359 A CB -0.646 18.326 19.000 -0.047 0.000 0.822 359 A HN 0.343 nan 8.150 nan 0.000 0.443 360 A N -0.464 122.300 122.820 -0.093 0.000 1.877 360 A HA -0.049 4.270 4.320 -0.001 0.000 0.216 360 A C 2.149 179.617 177.584 -0.193 0.000 1.186 360 A CA 1.804 53.721 52.037 -0.200 0.000 0.620 360 A CB -0.728 18.240 19.000 -0.053 0.000 0.822 360 A HN 0.724 nan 8.150 nan 0.000 0.443 361 L N 0.122 121.359 121.223 0.024 0.000 1.989 361 L HA -0.156 4.183 4.340 -0.001 0.000 0.211 361 L C 2.616 179.515 176.870 0.049 0.000 1.071 361 L CA 2.774 57.686 54.840 0.120 0.000 0.749 361 L CB -1.005 41.114 42.059 0.099 0.000 0.890 361 L HN 0.384 nan 8.230 nan 0.000 0.431 362 S N -0.588 115.106 115.700 -0.011 0.000 2.365 362 S HA -0.179 4.290 4.470 -0.001 0.000 0.225 362 S C 2.090 176.660 174.600 -0.050 0.000 1.039 362 S CA 1.520 59.706 58.200 -0.023 0.000 1.033 362 S CB -1.045 62.134 63.200 -0.035 0.000 0.887 362 S HN 0.689 nan 8.310 nan 0.000 0.447 363 G N -0.513 108.205 108.800 -0.137 0.000 2.421 363 G HA2 -0.175 3.784 3.960 -0.001 0.000 0.216 363 G HA3 -0.175 3.784 3.960 -0.001 0.000 0.216 363 G C 1.166 175.989 174.900 -0.128 0.000 1.171 363 G CA 1.031 46.017 45.100 -0.189 0.000 0.775 363 G HN 0.608 nan 8.290 nan 0.000 0.543 364 Y N 0.991 121.294 120.300 0.005 0.000 2.293 364 Y HA -0.039 4.511 4.550 -0.001 0.000 0.291 364 Y C 3.088 178.991 175.900 0.005 0.000 1.137 364 Y CA 1.071 59.175 58.100 0.007 0.000 1.202 364 Y CB -0.437 38.030 38.460 0.011 0.000 0.990 364 Y HN 0.311 nan 8.280 nan 0.000 0.537 365 Q N -0.335 119.548 119.800 0.139 0.000 2.083 365 Q HA -0.146 4.193 4.340 -0.001 0.000 0.198 365 Q C 1.944 177.974 176.000 0.050 0.000 0.969 365 Q CA 1.131 56.982 55.803 0.080 0.000 0.838 365 Q CB -0.050 28.718 28.738 0.050 0.000 0.900 365 Q HN 0.372 nan 8.270 nan 0.000 0.436 366 E N 0.971 121.190 120.200 0.031 0.000 2.106 366 E HA -0.130 4.219 4.350 -0.001 0.000 0.192 366 E C 1.079 177.695 176.600 0.026 0.000 0.984 366 E CA 0.921 57.331 56.400 0.016 0.000 0.806 366 E CB -0.013 29.685 29.700 -0.003 0.000 0.750 366 E HN 0.358 nan 8.360 nan 0.000 0.458 367 D N 0.172 120.599 120.400 0.045 0.000 2.340 367 D HA 0.000 4.640 4.640 -0.001 0.000 0.220 367 D C -0.264 176.072 176.300 0.061 0.000 1.039 367 D CA 0.007 54.039 54.000 0.054 0.000 0.866 367 D CB -0.207 40.636 40.800 0.073 0.000 0.913 367 D HN 0.157 nan 8.370 nan 0.000 0.523 368 N N 1.343 120.080 118.700 0.062 0.000 2.735 368 N HA -0.179 4.560 4.740 -0.001 0.000 0.248 368 N C -0.660 174.881 175.510 0.051 0.000 1.083 368 N CA 0.410 53.489 53.050 0.049 0.000 0.703 368 N CB -0.693 37.813 38.487 0.031 0.000 1.005 368 N HN 0.084 nan 8.380 nan 0.000 0.550 369 D N 0.036 120.485 120.400 0.082 0.000 2.564 369 D HA 0.456 5.096 4.640 -0.001 0.000 0.226 369 D C 1.118 177.414 176.300 -0.007 0.000 1.149 369 D CA 0.291 54.318 54.000 0.046 0.000 0.994 369 D CB 0.099 40.968 40.800 0.115 0.000 1.029 369 D HN 0.378 nan 8.370 nan 0.000 0.517 370 A N 3.319 126.135 122.820 -0.006 0.000 1.917 370 A HA -0.195 4.124 4.320 -0.001 0.000 0.219 370 A C 2.076 179.631 177.584 -0.048 0.000 1.182 370 A CA 1.087 53.116 52.037 -0.013 0.000 0.633 370 A CB -0.492 18.506 19.000 -0.003 0.000 0.819 370 A HN 0.597 nan 8.150 nan 0.000 0.448 371 L N -1.423 119.755 121.223 -0.075 0.000 1.994 371 L HA -0.165 4.174 4.340 -0.001 0.000 0.208 371 L C 2.464 179.229 176.870 -0.175 0.000 1.071 371 L CA 1.808 56.589 54.840 -0.097 0.000 0.745 371 L CB -0.227 41.780 42.059 -0.087 0.000 0.892 371 L HN 0.276 nan 8.230 nan 0.000 0.431 372 M N -0.575 118.829 119.600 -0.328 0.000 2.296 372 M HA -0.072 4.407 4.480 -0.001 0.000 0.265 372 M C 2.366 178.339 176.300 -0.545 0.000 1.064 372 M CA 1.473 56.391 55.300 -0.637 0.000 1.109 372 M CB -1.492 30.296 32.600 -1.353 0.000 1.396 372 M HN 0.475 nan 8.290 nan 0.000 0.430 373 A N -0.824 121.835 122.820 -0.269 0.000 1.873 373 A HA -0.140 4.179 4.320 -0.001 0.000 0.215 373 A C 2.389 179.991 177.584 0.030 0.000 1.186 373 A CA 2.270 54.311 52.037 0.007 0.000 0.616 373 A CB -1.089 17.957 19.000 0.076 0.000 0.823 373 A HN 0.419 nan 8.150 nan 0.000 0.442 374 T N -0.997 113.559 114.554 0.003 0.000 2.857 374 T HA -0.107 4.242 4.350 -0.001 0.000 0.266 374 T C 1.902 176.632 174.700 0.050 0.000 1.048 374 T CA 1.754 63.886 62.100 0.054 0.000 1.139 374 T CB -0.212 68.682 68.868 0.044 0.000 0.874 374 T HN 0.582 nan 8.240 nan 0.000 0.455 375 E N 0.464 120.652 120.200 -0.020 0.000 2.204 375 E HA -0.064 4.285 4.350 -0.001 0.000 0.194 375 E C 2.096 178.707 176.600 0.017 0.000 0.989 375 E CA 1.467 57.851 56.400 -0.026 0.000 0.824 375 E CB -0.604 29.046 29.700 -0.084 0.000 0.756 375 E HN 0.392 nan 8.360 nan 0.000 0.477 376 T N 0.707 115.287 114.554 0.043 0.000 2.821 376 T HA -0.033 4.317 4.350 -0.001 0.000 0.267 376 T C 1.697 176.487 174.700 0.149 0.000 1.046 376 T CA 1.095 63.265 62.100 0.116 0.000 1.139 376 T CB -0.125 68.866 68.868 0.204 0.000 0.871 376 T HN 0.144 nan 8.240 nan 0.000 0.454 377 L N 0.343 121.678 121.223 0.186 0.000 2.072 377 L HA -0.032 4.308 4.340 -0.001 0.000 0.205 377 L C 2.728 179.741 176.870 0.238 0.000 1.079 377 L CA 0.938 55.967 54.840 0.316 0.000 0.752 377 L CB -0.410 41.888 42.059 0.399 0.000 0.906 377 L HN 0.067 nan 8.230 nan 0.000 0.436 378 K N 0.583 121.068 120.400 0.142 0.000 2.097 378 K HA -0.134 4.186 4.320 -0.001 0.000 0.206 378 K C 2.112 178.710 176.600 -0.004 0.000 1.049 378 K CA 1.230 57.543 56.287 0.042 0.000 0.933 378 K CB -0.329 32.163 32.500 -0.013 0.000 0.717 378 K HN 0.308 nan 8.250 nan 0.000 0.442 379 R N 0.215 120.724 120.500 0.014 0.000 2.127 379 R HA -0.090 4.249 4.340 -0.001 0.000 0.238 379 R C 2.253 178.538 176.300 -0.026 0.000 1.134 379 R CA 1.309 57.402 56.100 -0.011 0.000 0.975 379 R CB -0.266 30.041 30.300 0.012 0.000 0.865 379 R HN 0.175 nan 8.270 nan 0.000 0.447 380 A N 0.107 122.936 122.820 0.015 0.000 1.874 380 A HA -0.155 4.164 4.320 -0.001 0.000 0.214 380 A C 1.927 179.437 177.584 -0.122 0.000 1.189 380 A CA 0.750 52.795 52.037 0.014 0.000 0.615 380 A CB -0.647 18.462 19.000 0.182 0.000 0.830 380 A HN 0.397 nan 8.150 nan 0.000 0.443 381 Y N 0.884 120.908 120.300 -0.460 0.000 2.224 381 Y HA -0.132 4.417 4.550 -0.001 0.000 0.289 381 Y C 2.333 178.016 175.900 -0.362 0.000 1.146 381 Y CA 1.759 59.439 58.100 -0.700 0.000 1.182 381 Y CB -0.203 37.663 38.460 -0.991 0.000 0.983 381 Y HN 0.224 nan 8.280 nan 0.000 0.524 382 R N -0.349 119.932 120.500 -0.365 0.000 2.189 382 R HA -0.019 4.320 4.340 -0.001 0.000 0.218 382 R C 0.421 176.533 176.300 -0.313 0.000 1.074 382 R CA 0.948 56.828 56.100 -0.367 0.000 0.991 382 R CB -0.568 29.614 30.300 -0.197 0.000 0.883 382 R HN 0.161 nan 8.270 nan 0.000 0.457 383 T N 1.776 116.177 114.554 -0.255 0.000 2.853 383 T HA -0.043 4.307 4.350 -0.001 0.000 0.298 383 T C -0.146 174.424 174.700 -0.216 0.000 0.978 383 T CA 0.003 61.986 62.100 -0.195 0.000 1.152 383 T CB 0.794 69.575 68.868 -0.144 0.000 0.914 383 T HN 0.012 nan 8.240 nan 0.000 0.539 384 D N 3.290 123.583 120.400 -0.178 0.000 2.352 384 D HA 0.105 4.745 4.640 -0.001 0.000 0.245 384 D C 1.082 177.305 176.300 -0.129 0.000 1.224 384 D CA -0.724 53.179 54.000 -0.160 0.000 0.879 384 D CB 0.486 41.209 40.800 -0.129 0.000 1.057 384 D HN 0.333 nan 8.370 nan 0.000 0.491 385 V N 1.671 121.508 119.914 -0.128 0.000 3.633 385 V HA 0.137 4.256 4.120 -0.001 0.000 0.283 385 V C 1.697 177.751 176.094 -0.066 0.000 1.305 385 V CA 0.080 62.319 62.300 -0.101 0.000 1.153 385 V CB 0.018 31.775 31.823 -0.110 0.000 0.950 385 V HN 0.310 nan 8.190 nan 0.000 0.432 386 E N 2.577 122.739 120.200 -0.064 0.000 2.097 386 E HA -0.133 4.217 4.350 -0.001 0.000 0.196 386 E C -0.160 176.441 176.600 0.002 0.000 1.000 386 E CA 2.422 58.800 56.400 -0.037 0.000 0.804 386 E CB -1.476 28.200 29.700 -0.040 0.000 0.740 386 E HN 0.509 nan 8.360 nan 0.000 0.454 387 P HA -0.111 nan 4.420 nan 0.000 0.216 387 P C 1.250 178.670 177.300 0.200 0.000 1.150 387 P CA 1.308 64.471 63.100 0.104 0.000 0.837 387 P CB -0.027 31.726 31.700 0.088 0.000 0.786 388 I N -1.837 118.812 120.570 0.131 0.000 2.252 388 I HA -0.204 3.965 4.170 -0.001 0.000 0.245 388 I C 1.896 178.070 176.117 0.095 0.000 1.102 388 I CA 1.084 62.488 61.300 0.173 0.000 1.385 388 I CB -0.588 37.442 38.000 0.051 0.000 1.064 388 I HN -0.100 nan 8.210 nan 0.000 0.414 389 L N 0.800 122.044 121.223 0.034 0.000 2.046 389 L HA -0.163 4.177 4.340 -0.001 0.000 0.208 389 L C 2.690 179.569 176.870 0.016 0.000 1.077 389 L CA 2.154 57.000 54.840 0.011 0.000 0.747 389 L CB -1.345 40.703 42.059 -0.019 0.000 0.896 389 L HN 0.195 nan 8.230 nan 0.000 0.432 390 A N -0.882 121.949 122.820 0.019 0.000 1.898 390 A HA -0.212 4.107 4.320 -0.001 0.000 0.216 390 A C 2.316 179.893 177.584 -0.011 0.000 1.181 390 A CA 1.596 53.636 52.037 0.006 0.000 0.620 390 A CB -0.491 18.515 19.000 0.009 0.000 0.819 390 A HN 0.398 nan 8.150 nan 0.000 0.442 391 E N 0.445 120.634 120.200 -0.019 0.000 2.072 391 E HA -0.047 4.302 4.350 -0.001 0.000 0.191 391 E C 1.972 178.529 176.600 -0.072 0.000 0.985 391 E CA 1.577 57.908 56.400 -0.116 0.000 0.801 391 E CB -0.493 29.015 29.700 -0.320 0.000 0.750 391 E HN 0.442 nan 8.360 nan 0.000 0.452 392 A N 0.987 123.800 122.820 -0.012 0.000 1.883 392 A HA -0.236 4.084 4.320 -0.001 0.000 0.217 392 A C 2.267 179.858 177.584 0.011 0.000 1.186 392 A CA 1.893 53.936 52.037 0.010 0.000 0.624 392 A CB -0.565 18.456 19.000 0.034 0.000 0.822 392 A HN 0.243 nan 8.150 nan 0.000 0.444 393 R N -1.211 119.295 120.500 0.010 0.000 2.073 393 R HA -0.119 4.221 4.340 -0.001 0.000 0.234 393 R C 2.579 178.881 176.300 0.004 0.000 1.134 393 R CA 1.490 57.599 56.100 0.014 0.000 0.952 393 R CB -0.372 29.933 30.300 0.009 0.000 0.850 393 R HN 0.565 nan 8.270 nan 0.000 0.433 394 R N 1.148 121.639 120.500 -0.016 0.000 2.083 394 R HA -0.145 4.195 4.340 -0.001 0.000 0.237 394 R C 2.147 178.433 176.300 -0.023 0.000 1.137 394 R CA 1.668 57.753 56.100 -0.025 0.000 0.951 394 R CB -0.062 30.206 30.300 -0.052 0.000 0.851 394 R HN 0.165 nan 8.270 nan 0.000 0.434 395 R N -0.664 119.816 120.500 -0.033 0.000 2.189 395 R HA -0.052 4.287 4.340 -0.001 0.000 0.223 395 R C 1.513 177.815 176.300 0.005 0.000 1.092 395 R CA 1.607 57.693 56.100 -0.024 0.000 0.989 395 R CB 0.041 30.320 30.300 -0.034 0.000 0.876 395 R HN 0.389 nan 8.270 nan 0.000 0.457 396 T N -3.965 110.600 114.554 0.018 0.000 3.134 396 T HA 0.310 4.660 4.350 -0.001 0.000 0.260 396 T C 1.081 175.806 174.700 0.041 0.000 1.027 396 T CA 0.231 62.354 62.100 0.037 0.000 0.913 396 T CB 1.193 70.096 68.868 0.059 0.000 1.046 396 T HN 0.312 nan 8.240 nan 0.000 0.553 397 G N 0.032 108.854 108.800 0.037 0.000 2.159 397 G HA2 -0.029 3.931 3.960 -0.001 0.000 0.227 397 G HA3 -0.029 3.931 3.960 -0.001 0.000 0.227 397 G C 0.448 175.380 174.900 0.054 0.000 0.986 397 G CA -0.272 44.861 45.100 0.056 0.000 0.651 397 G HN 0.991 nan 8.290 nan 0.000 0.523 398 G N -0.426 108.394 108.800 0.034 0.000 2.531 398 G HA2 0.835 4.795 3.960 -0.001 0.000 0.281 398 G HA3 0.835 4.795 3.960 -0.001 0.000 0.281 398 G C 0.160 175.071 174.900 0.019 0.000 1.382 398 G CA 0.198 45.314 45.100 0.027 0.000 1.045 398 G HN 1.519 nan 8.290 nan 0.000 0.533 399 A N -1.326 121.503 122.820 0.014 0.000 2.317 399 A HA 0.572 4.892 4.320 -0.001 0.000 0.327 399 A C 1.128 178.715 177.584 0.004 0.000 1.178 399 A CA -0.504 51.539 52.037 0.011 0.000 0.817 399 A CB 1.684 20.695 19.000 0.019 0.000 1.189 399 A HN 0.669 nan 8.150 nan 0.000 0.489 400 V N 1.240 121.154 119.914 -0.000 0.000 2.287 400 V HA -0.122 3.997 4.120 -0.001 0.000 0.248 400 V C 0.827 176.921 176.094 -0.000 0.000 1.053 400 V CA 2.469 64.766 62.300 -0.004 0.000 1.027 400 V CB -0.300 31.519 31.823 -0.008 0.000 0.646 400 V HN 0.891 nan 8.190 nan 0.000 0.447 401 D N -1.544 118.859 120.400 0.004 0.000 2.408 401 D HA 0.244 4.884 4.640 -0.001 0.000 0.261 401 D C -1.961 174.349 176.300 0.017 0.000 1.190 401 D CA -2.086 51.918 54.000 0.007 0.000 0.910 401 D CB 1.965 42.771 40.800 0.009 0.000 1.097 401 D HN 0.048 nan 8.370 nan 0.000 0.522 402 P HA -0.179 nan 4.420 nan 0.000 0.214 402 P C 1.661 178.989 177.300 0.046 0.000 1.169 402 P CA 0.754 63.862 63.100 0.013 0.000 0.908 402 P CB 0.451 32.139 31.700 -0.020 0.000 0.791 403 V N -0.241 119.693 119.914 0.033 0.000 2.407 403 V HA -0.254 3.866 4.120 -0.001 0.000 0.248 403 V C 2.438 178.610 176.094 0.129 0.000 1.055 403 V CA 2.189 64.539 62.300 0.083 0.000 1.049 403 V CB -1.776 30.071 31.823 0.040 0.000 0.662 403 V HN 0.114 nan 8.190 nan 0.000 0.455 404 A N -0.277 122.587 122.820 0.074 0.000 1.898 404 A HA -0.195 4.124 4.320 -0.001 0.000 0.216 404 A C 2.401 180.021 177.584 0.060 0.000 1.181 404 A CA 2.366 54.437 52.037 0.057 0.000 0.620 404 A CB -0.888 18.131 19.000 0.031 0.000 0.819 404 A HN 0.487 nan 8.150 nan 0.000 0.442 405 T N -1.557 113.037 114.554 0.066 0.000 2.821 405 T HA -0.126 4.224 4.350 -0.001 0.000 0.267 405 T C 1.765 176.517 174.700 0.087 0.000 1.046 405 T CA 1.515 63.650 62.100 0.059 0.000 1.139 405 T CB -0.391 68.508 68.868 0.050 0.000 0.871 405 T HN 0.571 nan 8.240 nan 0.000 0.454 406 Y N 2.331 122.627 120.300 -0.006 0.000 2.145 406 Y HA -0.115 4.435 4.550 -0.001 0.000 0.286 406 Y C 2.405 178.325 175.900 0.033 0.000 1.145 406 Y CA 1.271 59.370 58.100 -0.001 0.000 1.148 406 Y CB -0.184 38.265 38.460 -0.019 0.000 0.981 406 Y HN 0.003 nan 8.280 nan 0.000 0.507 407 R N -0.167 120.315 120.500 -0.029 0.000 2.115 407 R HA -0.051 4.288 4.340 -0.001 0.000 0.230 407 R C 2.453 178.695 176.300 -0.097 0.000 1.111 407 R CA 0.945 56.976 56.100 -0.115 0.000 0.976 407 R CB -0.551 29.756 30.300 0.013 0.000 0.870 407 R HN 0.423 nan 8.270 nan 0.000 0.445 408 A N 1.143 123.937 122.820 -0.043 0.000 2.015 408 A HA -0.153 4.167 4.320 -0.001 0.000 0.219 408 A C 2.185 179.744 177.584 -0.042 0.000 1.163 408 A CA 1.710 53.728 52.037 -0.031 0.000 0.646 408 A CB -0.377 18.618 19.000 -0.008 0.000 0.806 408 A HN 0.416 nan 8.150 nan 0.000 0.448 409 S N -1.477 114.188 115.700 -0.059 0.000 2.428 409 S HA 0.278 4.748 4.470 -0.001 0.000 0.230 409 S C 1.600 176.170 174.600 -0.051 0.000 1.014 409 S CA 1.241 59.420 58.200 -0.036 0.000 0.957 409 S CB -0.675 62.522 63.200 -0.006 0.000 0.784 409 S HN 1.934 nan 8.310 nan 0.000 0.499 410 G N 0.377 109.105 108.800 -0.120 0.000 2.160 410 G HA2 -0.384 3.575 3.960 -0.001 0.000 0.251 410 G HA3 -0.384 3.575 3.960 -0.001 0.000 0.251 410 G C 0.231 175.068 174.900 -0.105 0.000 1.008 410 G CA 0.491 45.523 45.100 -0.113 0.000 0.724 410 G HN 0.625 nan 8.290 nan 0.000 0.514 411 Y N 0.867 121.005 120.300 -0.271 0.000 2.151 411 Y HA -0.213 4.336 4.550 -0.001 0.000 0.284 411 Y C 2.772 178.605 175.900 -0.112 0.000 1.166 411 Y CA 2.808 60.805 58.100 -0.172 0.000 1.163 411 Y CB -0.161 38.210 38.460 -0.148 0.000 0.974 411 Y HN 0.344 nan 8.280 nan 0.000 0.511 412 R N 0.904 121.339 120.500 -0.108 0.000 2.083 412 R HA -0.136 4.203 4.340 -0.001 0.000 0.237 412 R C 2.271 178.511 176.300 -0.101 0.000 1.137 412 R CA 1.822 57.898 56.100 -0.040 0.000 0.951 412 R CB -1.241 29.085 30.300 0.044 0.000 0.851 412 R HN 0.404 nan 8.270 nan 0.000 0.434 413 A N 0.754 123.514 122.820 -0.100 0.000 1.933 413 A HA -0.145 4.174 4.320 -0.001 0.000 0.218 413 A C 2.264 179.784 177.584 -0.107 0.000 1.175 413 A CA 1.528 53.518 52.037 -0.080 0.000 0.628 413 A CB -0.632 18.330 19.000 -0.063 0.000 0.814 413 A HN 0.441 nan 8.150 nan 0.000 0.444 414 R N 0.306 120.711 120.500 -0.158 0.000 2.070 414 R HA -0.135 4.204 4.340 -0.001 0.000 0.233 414 R C 2.035 178.214 176.300 -0.202 0.000 1.137 414 R CA 2.420 58.415 56.100 -0.174 0.000 0.945 414 R CB -0.645 29.531 30.300 -0.206 0.000 0.845 414 R HN 0.491 nan 8.270 nan 0.000 0.430 415 V N -1.395 118.325 119.914 -0.323 0.000 2.759 415 V HA 0.038 4.157 4.120 -0.001 0.000 0.256 415 V C 2.324 178.348 176.094 -0.116 0.000 1.080 415 V CA 1.480 63.634 62.300 -0.244 0.000 1.101 415 V CB -0.913 30.718 31.823 -0.320 0.000 0.698 415 V HN 0.403 nan 8.190 nan 0.000 0.477 416 A N 0.753 123.515 122.820 -0.098 0.000 1.930 416 A HA 0.161 4.481 4.320 -0.001 0.000 0.217 416 A C 2.424 179.985 177.584 -0.037 0.000 1.175 416 A CA 1.998 54.008 52.037 -0.045 0.000 0.627 416 A CB -0.808 18.173 19.000 -0.033 0.000 0.815 416 A HN 0.894 nan 8.150 nan 0.000 0.443 417 A N -0.180 122.610 122.820 -0.051 0.000 1.970 417 A HA -0.026 4.293 4.320 -0.001 0.000 0.216 417 A C 1.804 179.369 177.584 -0.031 0.000 1.170 417 A CA 1.259 53.274 52.037 -0.036 0.000 0.645 417 A CB -0.309 18.667 19.000 -0.039 0.000 0.816 417 A HN 0.614 nan 8.150 nan 0.000 0.447 418 E N -0.469 119.706 120.200 -0.043 0.000 2.371 418 E HA 0.014 4.363 4.350 -0.001 0.000 0.194 418 E C 0.325 176.917 176.600 -0.014 0.000 1.012 418 E CA 0.196 56.579 56.400 -0.030 0.000 0.860 418 E CB 0.143 29.819 29.700 -0.040 0.000 0.811 418 E HN 0.470 nan 8.360 nan 0.000 0.502 419 R N 1.045 121.536 120.500 -0.015 0.000 2.732 419 R HA 0.340 4.679 4.340 -0.001 0.000 0.278 419 R C -2.434 173.870 176.300 0.006 0.000 0.976 419 R CA -2.083 54.019 56.100 0.003 0.000 0.963 419 R CB 0.862 31.167 30.300 0.008 0.000 1.150 419 R HN -0.124 nan 8.270 nan 0.000 0.478 420 P HA -0.003 nan 4.420 nan 0.000 0.278 420 P C -0.938 176.372 177.300 0.016 0.000 1.270 420 P CA -0.013 63.096 63.100 0.015 0.000 0.800 420 P CB 0.475 32.186 31.700 0.019 0.000 1.142 421 A N 0.000 122.831 122.820 0.018 0.000 2.254 421 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 421 A CA 0.000 52.050 52.037 0.021 0.000 0.836 421 A CB 0.000 19.012 19.000 0.019 0.000 0.831 421 A HN 0.000 nan 8.150 nan 0.000 0.486