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 3m0x_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 AHMIDQLHNV 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 0.000 176.344 176.600 -0.427 0.000 1.382 3 E CA 0.000 56.305 56.400 -0.158 0.000 0.976 3 E CB 0.000 29.692 29.700 -0.013 0.000 0.812 4 F N 1.043 121.002 119.950 0.014 0.000 2.500 4 F HA 0.437 4.959 4.527 -0.008 0.000 0.349 4 F C 1.131 176.948 175.800 0.028 0.000 1.127 4 F CA -0.960 57.046 58.000 0.009 0.000 0.998 4 F CB 1.532 40.534 39.000 0.004 0.000 1.237 4 F HN 0.352 nan 8.300 nan 0.000 0.439 5 R N 1.466 122.044 120.500 0.131 0.000 2.127 5 R HA -0.004 4.331 4.340 -0.008 0.000 0.238 5 R C 0.433 176.829 176.300 0.160 0.000 1.134 5 R CA 0.994 57.179 56.100 0.143 0.000 0.975 5 R CB -0.046 30.265 30.300 0.020 0.000 0.865 5 R HN 0.335 nan 8.270 nan 0.000 0.447 6 I N 1.169 121.814 120.570 0.124 0.000 2.339 6 I HA 0.240 4.405 4.170 -0.008 0.000 0.290 6 I C 0.279 176.464 176.117 0.114 0.000 0.994 6 I CA -1.676 59.687 61.300 0.105 0.000 1.191 6 I CB 0.997 39.033 38.000 0.060 0.000 1.343 6 I HN -0.079 nan 8.210 nan 0.000 0.458 7 A N 6.162 129.027 122.820 0.074 0.000 2.567 7 A HA 0.025 4.340 4.320 -0.008 0.000 0.240 7 A C 1.242 178.805 177.584 -0.035 0.000 1.053 7 A CA 0.174 52.221 52.037 0.018 0.000 0.755 7 A CB 0.109 19.114 19.000 0.010 0.000 0.978 7 A HN 0.824 nan 8.150 nan 0.000 0.507 8 Q N 0.844 120.564 119.800 -0.133 0.000 2.224 8 Q HA -0.183 4.152 4.340 -0.008 0.000 0.203 8 Q C 1.240 177.180 176.000 -0.101 0.000 0.970 8 Q CA 1.457 57.158 55.803 -0.169 0.000 0.865 8 Q CB -0.062 28.473 28.738 -0.339 0.000 0.922 8 Q HN 0.999 nan 8.270 nan 0.000 0.445 9 D N 0.060 120.411 120.400 -0.081 0.000 2.178 9 D HA -0.122 4.513 4.640 -0.008 0.000 0.202 9 D C 1.798 178.077 176.300 -0.035 0.000 0.974 9 D CA 0.867 54.834 54.000 -0.055 0.000 0.841 9 D CB -0.403 40.370 40.800 -0.045 0.000 0.953 9 D HN 0.089 nan 8.370 nan 0.000 0.478 10 V N 0.937 120.835 119.914 -0.026 0.000 2.270 10 V HA -0.221 3.894 4.120 -0.008 0.000 0.245 10 V C 2.979 179.067 176.094 -0.010 0.000 1.043 10 V CA 1.355 63.648 62.300 -0.012 0.000 1.014 10 V CB -0.532 31.291 31.823 -0.000 0.000 0.645 10 V HN 0.101 nan 8.190 nan 0.000 0.447 11 V N 0.521 120.428 119.914 -0.011 0.000 2.282 11 V HA -0.318 3.797 4.120 -0.008 0.000 0.249 11 V C 2.753 178.839 176.094 -0.014 0.000 1.057 11 V CA 2.283 64.579 62.300 -0.005 0.000 1.032 11 V CB -1.292 30.529 31.823 -0.004 0.000 0.645 11 V HN 0.567 nan 8.190 nan 0.000 0.447 12 A N -0.312 122.491 122.820 -0.028 0.000 1.883 12 A HA -0.273 4.042 4.320 -0.008 0.000 0.217 12 A C 2.432 180.003 177.584 -0.022 0.000 1.186 12 A CA 2.164 54.184 52.037 -0.029 0.000 0.624 12 A CB -0.620 18.356 19.000 -0.040 0.000 0.822 12 A HN 0.467 nan 8.150 nan 0.000 0.444 13 R N -0.564 119.924 120.500 -0.020 0.000 2.080 13 R HA -0.157 4.178 4.340 -0.008 0.000 0.236 13 R C 1.804 178.098 176.300 -0.011 0.000 1.137 13 R CA 1.720 57.810 56.100 -0.015 0.000 0.943 13 R CB -0.244 30.047 30.300 -0.014 0.000 0.846 13 R HN 0.443 nan 8.270 nan 0.000 0.431 14 E N 0.162 120.358 120.200 -0.007 0.000 2.338 14 E HA -0.120 4.225 4.350 -0.008 0.000 0.197 14 E C 1.401 177.999 176.600 -0.003 0.000 1.007 14 E CA 0.870 57.269 56.400 -0.002 0.000 0.849 14 E CB -0.269 29.434 29.700 0.005 0.000 0.774 14 E HN 0.519 nan 8.360 nan 0.000 0.506 15 N N 0.475 119.171 118.700 -0.007 0.000 2.251 15 N HA -0.085 4.650 4.740 -0.008 0.000 0.181 15 N C 1.131 176.633 175.510 -0.013 0.000 1.019 15 N CA 0.555 53.599 53.050 -0.010 0.000 0.862 15 N CB 0.201 38.679 38.487 -0.014 0.000 0.992 15 N HN 0.053 nan 8.380 nan 0.000 0.429 16 D N 0.996 121.387 120.400 -0.014 0.000 2.178 16 D HA -0.139 4.496 4.640 -0.008 0.000 0.202 16 D C 1.771 178.064 176.300 -0.012 0.000 0.974 16 D CA 0.693 54.684 54.000 -0.015 0.000 0.841 16 D CB -0.128 40.663 40.800 -0.016 0.000 0.953 16 D HN 0.209 nan 8.370 nan 0.000 0.478 17 R N 0.746 121.240 120.500 -0.009 0.000 2.120 17 R HA -0.051 4.284 4.340 -0.008 0.000 0.234 17 R C 1.496 177.793 176.300 -0.006 0.000 1.123 17 R CA 1.044 57.139 56.100 -0.007 0.000 0.975 17 R CB 0.201 30.498 30.300 -0.005 0.000 0.866 17 R HN 0.107 nan 8.270 nan 0.000 0.446 18 R N -1.369 119.127 120.500 -0.006 0.000 2.437 18 R HA 0.243 4.578 4.340 -0.008 0.000 0.257 18 R C 1.792 178.088 176.300 -0.007 0.000 0.927 18 R CA 0.383 56.480 56.100 -0.005 0.000 1.078 18 R CB 0.547 30.845 30.300 -0.002 0.000 1.161 18 R HN 0.091 nan 8.270 nan 0.000 0.529 19 A N 1.091 123.905 122.820 -0.011 0.000 1.917 19 A HA -0.249 4.066 4.320 -0.008 0.000 0.219 19 A C 2.164 179.742 177.584 -0.011 0.000 1.182 19 A CA 2.199 54.226 52.037 -0.016 0.000 0.633 19 A CB -0.611 18.377 19.000 -0.020 0.000 0.819 19 A HN 0.277 nan 8.150 nan 0.000 0.448 20 S N -0.606 115.089 115.700 -0.008 0.000 2.348 20 S HA -0.067 4.398 4.470 -0.008 0.000 0.221 20 S C 2.223 176.824 174.600 0.002 0.000 1.033 20 S CA 1.742 59.940 58.200 -0.004 0.000 1.010 20 S CB -0.556 62.642 63.200 -0.004 0.000 0.891 20 S HN 0.887 nan 8.310 nan 0.000 0.442 21 A N 1.435 124.256 122.820 0.002 0.000 1.908 21 A HA -0.038 4.277 4.320 -0.008 0.000 0.218 21 A C 2.179 179.772 177.584 0.015 0.000 1.181 21 A CA 1.770 53.811 52.037 0.005 0.000 0.627 21 A CB -0.992 18.009 19.000 0.002 0.000 0.818 21 A HN 0.584 nan 8.150 nan 0.000 0.445 22 L N 0.032 121.264 121.223 0.015 0.000 2.046 22 L HA -0.149 4.186 4.340 -0.008 0.000 0.208 22 L C 2.259 179.163 176.870 0.057 0.000 1.077 22 L CA 2.723 57.582 54.840 0.032 0.000 0.747 22 L CB -0.685 41.380 42.059 0.010 0.000 0.896 22 L HN 0.471 nan 8.230 nan 0.000 0.432 23 K N -0.816 119.601 120.400 0.029 0.000 2.032 23 K HA -0.211 4.105 4.320 -0.008 0.000 0.209 23 K C 1.978 178.621 176.600 0.072 0.000 1.048 23 K CA 1.710 58.021 56.287 0.040 0.000 0.927 23 K CB -0.068 32.438 32.500 0.010 0.000 0.712 23 K HN 0.364 nan 8.250 nan 0.000 0.441 24 E N 1.023 121.249 120.200 0.044 0.000 2.051 24 E HA -0.182 4.163 4.350 -0.008 0.000 0.192 24 E C 1.793 178.415 176.600 0.037 0.000 0.991 24 E CA 1.207 57.627 56.400 0.033 0.000 0.799 24 E CB -0.265 29.444 29.700 0.015 0.000 0.748 24 E HN 0.429 nan 8.360 nan 0.000 0.449 25 D N -0.238 120.188 120.400 0.043 0.000 2.144 25 D HA -0.139 4.497 4.640 -0.008 0.000 0.200 25 D C 1.909 178.232 176.300 0.039 0.000 0.978 25 D CA 0.684 54.700 54.000 0.027 0.000 0.833 25 D CB -0.353 40.460 40.800 0.022 0.000 0.961 25 D HN 0.214 nan 8.370 nan 0.000 0.470 26 Y N 1.974 122.258 120.300 -0.027 0.000 2.200 26 Y HA -0.140 4.406 4.550 -0.007 0.000 0.290 26 Y C 2.161 178.046 175.900 -0.025 0.000 1.137 26 Y CA 1.536 59.620 58.100 -0.027 0.000 1.163 26 Y CB 0.140 38.587 38.460 -0.022 0.000 0.988 26 Y HN -0.058 nan 8.280 nan 0.000 0.518 27 E N -0.226 120.058 120.200 0.141 0.000 2.106 27 E HA -0.197 4.148 4.350 -0.008 0.000 0.192 27 E C 2.335 178.919 176.600 -0.027 0.000 0.984 27 E CA 0.861 57.298 56.400 0.062 0.000 0.806 27 E CB -0.289 29.454 29.700 0.073 0.000 0.750 27 E HN 0.563 nan 8.360 nan 0.000 0.458 28 A N 1.526 124.328 122.820 -0.031 0.000 1.873 28 A HA -0.158 4.157 4.320 -0.008 0.000 0.215 28 A C 2.187 179.717 177.584 -0.090 0.000 1.186 28 A CA 1.000 53.007 52.037 -0.050 0.000 0.616 28 A CB -0.518 18.459 19.000 -0.039 0.000 0.823 28 A HN 0.213 nan 8.150 nan 0.000 0.442 29 L N 0.299 121.441 121.223 -0.134 0.000 2.046 29 L HA -0.011 4.324 4.340 -0.008 0.000 0.208 29 L C 2.361 179.106 176.870 -0.207 0.000 1.077 29 L CA 2.305 57.038 54.840 -0.179 0.000 0.747 29 L CB -1.219 40.701 42.059 -0.232 0.000 0.896 29 L HN 0.301 nan 8.230 nan 0.000 0.432 30 G N -1.014 107.627 108.800 -0.264 0.000 2.440 30 G HA2 -0.267 3.688 3.960 -0.008 0.000 0.218 30 G HA3 -0.267 3.688 3.960 -0.008 0.000 0.218 30 G C 1.591 176.421 174.900 -0.117 0.000 1.154 30 G CA 0.879 45.846 45.100 -0.222 0.000 0.767 30 G HN 0.643 nan 8.290 nan 0.000 0.552 31 A N 1.063 123.831 122.820 -0.087 0.000 1.898 31 A HA -0.100 4.215 4.320 -0.008 0.000 0.216 31 A C 2.215 179.763 177.584 -0.060 0.000 1.181 31 A CA 1.850 53.853 52.037 -0.056 0.000 0.620 31 A CB -0.575 18.400 19.000 -0.041 0.000 0.819 31 A HN 0.458 nan 8.150 nan 0.000 0.442 32 N N 0.407 119.063 118.700 -0.073 0.000 2.120 32 N HA -0.117 4.619 4.740 -0.008 0.000 0.188 32 N C 1.738 177.207 175.510 -0.068 0.000 1.024 32 N CA 1.573 54.582 53.050 -0.068 0.000 0.852 32 N CB -0.254 38.187 38.487 -0.077 0.000 1.003 32 N HN 0.499 nan 8.380 nan 0.000 0.424 33 L N 0.687 121.859 121.223 -0.086 0.000 2.141 33 L HA -0.055 4.280 4.340 -0.008 0.000 0.209 33 L C 2.705 179.540 176.870 -0.058 0.000 1.094 33 L CA 0.965 55.758 54.840 -0.079 0.000 0.763 33 L CB -0.457 41.540 42.059 -0.105 0.000 0.908 33 L HN 0.189 nan 8.230 nan 0.000 0.437 34 A N 0.155 122.942 122.820 -0.056 0.000 1.902 34 A HA -0.195 4.120 4.320 -0.008 0.000 0.217 34 A C 2.346 179.912 177.584 -0.031 0.000 1.181 34 A CA 1.285 53.299 52.037 -0.039 0.000 0.623 34 A CB -0.445 18.535 19.000 -0.034 0.000 0.818 34 A HN 0.298 nan 8.150 nan 0.000 0.443 35 R N -0.834 119.647 120.500 -0.033 0.000 2.193 35 R HA -0.042 4.293 4.340 -0.008 0.000 0.229 35 R C 1.566 177.852 176.300 -0.023 0.000 1.110 35 R CA 1.222 57.306 56.100 -0.026 0.000 0.988 35 R CB -0.145 30.138 30.300 -0.028 0.000 0.871 35 R HN 0.445 nan 8.270 nan 0.000 0.458 36 R N -0.747 119.736 120.500 -0.028 0.000 2.359 36 R HA 0.118 4.453 4.340 -0.008 0.000 0.231 36 R C 0.685 176.974 176.300 -0.018 0.000 0.913 36 R CA 0.460 56.547 56.100 -0.022 0.000 1.075 36 R CB 0.905 31.189 30.300 -0.028 0.000 1.087 36 R HN 0.278 nan 8.270 nan 0.000 0.515 37 G N 0.738 109.526 108.800 -0.020 0.000 2.160 37 G HA2 -0.238 3.718 3.960 -0.008 0.000 0.244 37 G HA3 -0.238 3.718 3.960 -0.008 0.000 0.244 37 G C -0.121 174.768 174.900 -0.020 0.000 1.022 37 G CA 0.096 45.186 45.100 -0.017 0.000 0.741 37 G HN 0.150 nan 8.290 nan 0.000 0.508 38 V N 0.158 120.055 119.914 -0.028 0.000 2.604 38 V HA 0.568 4.683 4.120 -0.008 0.000 0.305 38 V C -0.400 175.672 176.094 -0.038 0.000 1.043 38 V CA -0.867 61.413 62.300 -0.033 0.000 0.888 38 V CB 2.051 33.848 31.823 -0.043 0.000 0.995 38 V HN 0.290 nan 8.190 nan 0.000 0.429 39 D N 3.305 123.688 120.400 -0.030 0.000 2.411 39 D HA 0.205 4.841 4.640 -0.008 0.000 0.225 39 D C 1.014 177.295 176.300 -0.032 0.000 1.156 39 D CA -0.179 53.806 54.000 -0.024 0.000 0.874 39 D CB 1.110 41.906 40.800 -0.007 0.000 1.034 39 D HN 0.559 nan 8.370 nan 0.000 0.502 40 I N 3.227 123.762 120.570 -0.058 0.000 2.315 40 I HA -0.259 3.906 4.170 -0.008 0.000 0.251 40 I C 1.485 177.602 176.117 0.001 0.000 1.125 40 I CA 1.246 62.492 61.300 -0.089 0.000 1.392 40 I CB 0.377 38.238 38.000 -0.232 0.000 1.065 40 I HN 0.343 nan 8.210 nan 0.000 0.424 41 E N 0.985 121.214 120.200 0.048 0.000 2.110 41 E HA -0.202 4.144 4.350 -0.008 0.000 0.193 41 E C 2.205 178.837 176.600 0.055 0.000 0.988 41 E CA 1.372 57.826 56.400 0.090 0.000 0.804 41 E CB -0.323 29.423 29.700 0.076 0.000 0.745 41 E HN 0.671 nan 8.360 nan 0.000 0.458 42 A N 0.689 123.525 122.820 0.026 0.000 1.969 42 A HA -0.089 4.226 4.320 -0.008 0.000 0.218 42 A C 2.556 180.145 177.584 0.008 0.000 1.169 42 A CA 1.104 53.152 52.037 0.018 0.000 0.635 42 A CB -0.362 18.642 19.000 0.007 0.000 0.810 42 A HN 0.130 nan 8.150 nan 0.000 0.445 43 V N -0.449 119.459 119.914 -0.010 0.000 2.323 43 V HA -0.191 3.924 4.120 -0.008 0.000 0.244 43 V C 2.700 178.792 176.094 -0.003 0.000 1.041 43 V CA 2.379 64.655 62.300 -0.039 0.000 1.025 43 V CB -1.382 30.397 31.823 -0.073 0.000 0.656 43 V HN 0.560 nan 8.190 nan 0.000 0.451 44 T N 0.799 115.377 114.554 0.040 0.000 2.720 44 T HA -0.221 4.124 4.350 -0.008 0.000 0.268 44 T C 2.089 176.827 174.700 0.063 0.000 1.037 44 T CA 1.759 63.907 62.100 0.080 0.000 1.144 44 T CB -0.513 68.449 68.868 0.158 0.000 0.864 44 T HN 0.568 nan 8.240 nan 0.000 0.444 45 A N 1.674 124.527 122.820 0.056 0.000 1.908 45 A HA -0.174 4.141 4.320 -0.008 0.000 0.218 45 A C 2.282 179.898 177.584 0.054 0.000 1.181 45 A CA 1.718 53.785 52.037 0.050 0.000 0.627 45 A CB -0.424 18.603 19.000 0.044 0.000 0.818 45 A HN 0.479 nan 8.150 nan 0.000 0.445 46 K N -0.686 119.755 120.400 0.068 0.000 2.116 46 K HA 0.027 4.342 4.320 -0.008 0.000 0.203 46 K C 1.847 178.563 176.600 0.193 0.000 1.052 46 K CA 1.071 57.433 56.287 0.125 0.000 0.952 46 K CB -0.237 32.344 32.500 0.136 0.000 0.729 46 K HN 0.295 nan 8.250 nan 0.000 0.446 47 V N 2.819 122.823 119.914 0.151 0.000 2.343 47 V HA -0.244 3.871 4.120 -0.008 0.000 0.247 47 V C 2.227 178.371 176.094 0.083 0.000 1.051 47 V CA 2.105 64.502 62.300 0.163 0.000 1.036 47 V CB -0.610 31.256 31.823 0.071 0.000 0.654 47 V HN 0.479 nan 8.190 nan 0.000 0.451 48 E N 0.279 120.508 120.200 0.049 0.000 2.516 48 E HA -0.179 4.166 4.350 -0.008 0.000 0.199 48 E C 1.655 178.214 176.600 -0.069 0.000 1.069 48 E CA 0.842 57.263 56.400 0.035 0.000 0.876 48 E CB -0.139 29.595 29.700 0.057 0.000 0.843 48 E HN 0.558 nan 8.360 nan 0.000 0.530 49 K N 0.008 120.291 120.400 -0.195 0.000 2.355 49 K HA 0.132 4.447 4.320 -0.008 0.000 0.198 49 K C -0.314 175.676 176.600 -1.017 0.000 1.039 49 K CA -0.371 55.603 56.287 -0.521 0.000 1.075 49 K CB 0.358 32.737 32.500 -0.201 0.000 0.870 49 K HN 0.040 nan 8.250 nan 0.000 0.540 50 F N 1.739 121.235 119.950 -0.757 0.000 2.445 50 F HA 0.261 4.784 4.527 -0.007 0.000 0.359 50 F C -0.660 174.769 175.800 -0.618 0.000 1.101 50 F CA -0.673 56.897 58.000 -0.716 0.000 1.177 50 F CB 0.279 38.885 39.000 -0.656 0.000 1.110 50 F HN -0.235 nan 8.300 nan 0.000 0.522 51 F N 5.247 124.738 119.950 -0.764 0.000 2.546 51 F HA 0.666 5.189 4.527 -0.008 0.000 0.320 51 F C -0.548 174.935 175.800 -0.528 0.000 1.076 51 F CA -1.469 56.262 58.000 -0.449 0.000 0.928 51 F CB 1.569 40.421 39.000 -0.246 0.000 1.189 51 F HN 0.215 nan 8.300 nan 0.000 0.465 52 V N 1.985 121.903 119.914 0.007 0.000 2.686 52 V HA 0.862 4.977 4.120 -0.008 0.000 0.306 52 V C -0.706 175.442 176.094 0.091 0.000 1.065 52 V CA -0.762 61.598 62.300 0.099 0.000 0.894 52 V CB 1.476 33.431 31.823 0.220 0.000 1.004 52 V HN 1.050 nan 8.190 nan 0.000 0.424 53 A N 5.729 128.606 122.820 0.095 0.000 2.425 53 A HA 0.658 4.973 4.320 -0.008 0.000 0.249 53 A C -0.014 177.567 177.584 -0.005 0.000 1.084 53 A CA 0.175 52.230 52.037 0.029 0.000 0.781 53 A CB 0.768 19.793 19.000 0.042 0.000 1.019 53 A HN 1.861 nan 8.150 nan 0.000 0.490 54 V N 0.565 120.442 119.914 -0.061 0.000 2.481 54 V HA 0.641 4.757 4.120 -0.008 0.000 0.286 54 V C -2.486 173.469 176.094 -0.232 0.000 1.042 54 V CA -2.355 59.874 62.300 -0.118 0.000 0.928 54 V CB 1.274 33.035 31.823 -0.103 0.000 0.986 54 V HN 0.777 nan 8.190 nan 0.000 0.462 55 P HA 0.193 nan 4.420 nan 0.000 0.282 55 P C 0.873 177.799 177.300 -0.624 0.000 1.262 55 P CA 0.019 62.533 63.100 -0.976 0.000 0.773 55 P CB 1.741 32.408 31.700 -1.721 0.000 0.879 56 S N 3.049 118.570 115.700 -0.300 0.000 2.383 56 S HA -0.185 4.280 4.470 -0.008 0.000 0.229 56 S C 1.522 176.201 174.600 0.131 0.000 1.030 56 S CA 0.802 59.030 58.200 0.047 0.000 1.002 56 S CB -1.459 61.902 63.200 0.269 0.000 0.829 56 S HN 0.695 nan 8.310 nan 0.000 0.467 57 W N 1.670 123.096 121.300 0.210 0.000 2.961 57 W HA 0.538 5.193 4.660 -0.008 0.000 0.240 57 W C 1.578 178.146 176.519 0.081 0.000 1.305 57 W CA -0.154 57.278 57.345 0.145 0.000 1.465 57 W CB -0.632 28.988 29.460 0.266 0.000 1.135 57 W HN 0.240 nan 8.180 nan 0.000 0.688 58 G N 0.454 109.165 108.800 -0.148 0.000 3.126 58 G HA2 0.080 4.035 3.960 -0.008 0.000 0.224 58 G HA3 0.080 4.035 3.960 -0.008 0.000 0.224 58 G C 0.966 175.966 174.900 0.167 0.000 1.142 58 G CA 0.412 45.524 45.100 0.019 0.000 0.759 58 G HN 0.217 nan 8.290 nan 0.000 0.550 59 V N 0.687 120.641 119.914 0.067 0.000 2.788 59 V HA 0.202 4.318 4.120 -0.008 0.000 0.251 59 V C 1.830 177.977 176.094 0.088 0.000 1.068 59 V CA 1.166 63.500 62.300 0.056 0.000 1.090 59 V CB -0.266 31.583 31.823 0.042 0.000 0.710 59 V HN 0.310 nan 8.190 nan 0.000 0.467 60 G N -0.481 108.380 108.800 0.101 0.000 2.491 60 G HA2 0.445 4.400 3.960 -0.008 0.000 0.327 60 G HA3 0.445 4.400 3.960 -0.008 0.000 0.327 60 G C -0.382 174.584 174.900 0.110 0.000 1.189 60 G CA -0.266 44.889 45.100 0.091 0.000 0.956 60 G HN 0.136 nan 8.290 nan 0.000 0.491 61 T N 0.263 114.875 114.554 0.096 0.000 2.901 61 T HA 0.462 4.807 4.350 -0.008 0.000 0.301 61 T C 0.934 175.679 174.700 0.075 0.000 1.012 61 T CA 0.483 62.649 62.100 0.111 0.000 1.135 61 T CB 1.108 70.042 68.868 0.109 0.000 0.936 61 T HN 0.714 nan 8.240 nan 0.000 0.539 62 G N 0.926 109.775 108.800 0.081 0.000 2.535 62 G HA2 0.713 4.669 3.960 -0.008 0.000 0.303 62 G HA3 0.713 4.669 3.960 -0.008 0.000 0.303 62 G C -0.104 174.818 174.900 0.037 0.000 1.237 62 G CA -0.479 44.644 45.100 0.037 0.000 0.986 62 G HN 0.967 nan 8.290 nan 0.000 0.494 63 G N -1.896 106.911 108.800 0.012 0.000 2.727 63 G HA2 0.702 4.657 3.960 -0.008 0.000 0.289 63 G HA3 0.702 4.657 3.960 -0.008 0.000 0.289 63 G C -0.381 174.534 174.900 0.026 0.000 1.418 63 G CA 0.327 45.433 45.100 0.009 0.000 0.818 63 G HN 1.068 nan 8.290 nan 0.000 0.486 64 T N -2.927 111.653 114.554 0.044 0.000 2.870 64 T HA 0.430 4.776 4.350 -0.008 0.000 0.277 64 T C 1.463 176.168 174.700 0.009 0.000 1.000 64 T CA -0.228 61.915 62.100 0.073 0.000 0.982 64 T CB 1.621 70.600 68.868 0.185 0.000 1.249 64 T HN 0.764 nan 8.240 nan 0.000 0.589 65 R N -0.676 119.790 120.500 -0.057 0.000 2.280 65 R HA 0.123 4.458 4.340 -0.008 0.000 0.207 65 R C 1.232 177.348 176.300 -0.306 0.000 1.043 65 R CA 1.006 56.983 56.100 -0.204 0.000 1.006 65 R CB -0.652 29.464 30.300 -0.306 0.000 0.885 65 R HN 0.499 nan 8.270 nan 0.000 0.467 66 F N 1.030 120.981 119.950 0.001 0.000 2.262 66 F HA 0.366 4.888 4.527 -0.008 0.000 0.292 66 F C 1.181 176.943 175.800 -0.063 0.000 1.081 66 F CA 0.703 58.698 58.000 -0.007 0.000 1.355 66 F CB 0.269 39.284 39.000 0.025 0.000 1.069 66 F HN 0.210 nan 8.300 nan 0.000 0.506 67 A N -0.555 122.292 122.820 0.045 0.000 2.566 67 A HA 0.688 5.003 4.320 -0.008 0.000 0.290 67 A C -1.219 176.139 177.584 -0.377 0.000 1.071 67 A CA -0.802 51.089 52.037 -0.242 0.000 0.658 67 A CB 1.146 19.883 19.000 -0.438 0.000 1.285 67 A HN 0.052 nan 8.150 nan 0.000 0.427 68 R N 0.174 120.332 120.500 -0.570 0.000 2.538 68 R HA 0.661 4.997 4.340 -0.008 0.000 0.292 68 R C -2.164 173.816 176.300 -0.533 0.000 1.008 68 R CA -0.433 55.431 56.100 -0.392 0.000 0.896 68 R CB 0.854 31.046 30.300 -0.181 0.000 1.187 68 R HN 0.552 nan 8.270 nan 0.000 0.440 69 F N 5.734 125.711 119.950 0.045 0.000 2.366 69 F HA 0.345 4.868 4.527 -0.008 0.000 0.357 69 F C -1.648 174.178 175.800 0.042 0.000 1.107 69 F CA -2.153 55.873 58.000 0.042 0.000 1.208 69 F CB 0.942 39.968 39.000 0.044 0.000 1.464 69 F HN 0.293 nan 8.300 nan 0.000 0.501 70 P HA 0.178 nan 4.420 nan 0.000 0.268 70 P C 0.367 177.739 177.300 0.119 0.000 1.208 70 P CA 0.102 63.268 63.100 0.111 0.000 0.777 70 P CB 1.375 33.114 31.700 0.066 0.000 0.875 71 G N 0.985 109.846 108.800 0.101 0.000 2.583 71 G HA2 0.540 4.495 3.960 -0.008 0.000 0.280 71 G HA3 0.540 4.495 3.960 -0.008 0.000 0.280 71 G C -0.257 174.685 174.900 0.070 0.000 1.376 71 G CA -0.404 44.749 45.100 0.089 0.000 1.043 71 G HN 0.659 nan 8.290 nan 0.000 0.538 72 T N -3.501 111.088 114.554 0.059 0.000 2.849 72 T HA 0.445 4.791 4.350 -0.008 0.000 0.284 72 T C 1.283 176.007 174.700 0.039 0.000 1.004 72 T CA 0.744 62.868 62.100 0.041 0.000 1.021 72 T CB 1.032 69.915 68.868 0.026 0.000 1.013 72 T HN 2.167 nan 8.240 nan 0.000 0.527 73 G N 1.048 109.861 108.800 0.022 0.000 2.305 73 G HA2 -0.205 3.751 3.960 -0.008 0.000 0.287 73 G HA3 -0.205 3.751 3.960 -0.008 0.000 0.287 73 G C -0.027 174.897 174.900 0.041 0.000 1.036 73 G CA -0.052 45.056 45.100 0.013 0.000 0.887 73 G HN 0.887 nan 8.290 nan 0.000 0.505 74 E N 0.880 121.109 120.200 0.048 0.000 2.414 74 E HA 0.155 4.500 4.350 -0.008 0.000 0.263 74 E C -1.637 174.999 176.600 0.060 0.000 1.000 74 E CA -1.269 55.166 56.400 0.059 0.000 0.914 74 E CB 0.647 30.378 29.700 0.051 0.000 0.948 74 E HN 0.359 nan 8.360 nan 0.000 0.444 75 P HA 0.078 nan 4.420 nan 0.000 0.267 75 P C 0.120 177.464 177.300 0.074 0.000 1.205 75 P CA 0.077 63.227 63.100 0.084 0.000 0.765 75 P CB 0.673 32.432 31.700 0.098 0.000 0.828 76 R N 1.781 122.329 120.500 0.081 0.000 2.148 76 R HA 0.189 4.525 4.340 -0.008 0.000 0.223 76 R C 1.364 177.718 176.300 0.091 0.000 1.088 76 R CA 1.083 57.229 56.100 0.077 0.000 0.985 76 R CB -0.025 30.322 30.300 0.079 0.000 0.880 76 R HN 0.683 nan 8.270 nan 0.000 0.451 77 G N -0.824 108.044 108.800 0.114 0.000 2.490 77 G HA2 0.127 4.082 3.960 -0.008 0.000 0.308 77 G HA3 0.127 4.082 3.960 -0.008 0.000 0.308 77 G C -0.227 174.738 174.900 0.109 0.000 1.286 77 G CA -0.723 44.449 45.100 0.119 0.000 0.825 77 G HN -0.028 nan 8.290 nan 0.000 0.479 78 I N -0.365 120.234 120.570 0.048 0.000 2.264 78 I HA -0.011 4.154 4.170 -0.008 0.000 0.248 78 I C 2.260 178.336 176.117 -0.069 0.000 1.111 78 I CA 1.679 62.952 61.300 -0.044 0.000 1.382 78 I CB -0.435 37.450 38.000 -0.191 0.000 1.060 78 I HN 0.397 nan 8.210 nan 0.000 0.418 79 F N 0.759 120.775 119.950 0.109 0.000 2.146 79 F HA -0.169 4.354 4.527 -0.008 0.000 0.298 79 F C 2.337 178.193 175.800 0.095 0.000 1.096 79 F CA 1.616 59.676 58.000 0.099 0.000 1.275 79 F CB -0.921 38.128 39.000 0.081 0.000 1.008 79 F HN 0.111 nan 8.300 nan 0.000 0.480 80 D N 0.199 120.753 120.400 0.256 0.000 2.117 80 D HA -0.126 4.509 4.640 -0.008 0.000 0.198 80 D C 2.130 178.526 176.300 0.160 0.000 0.982 80 D CA 1.114 55.225 54.000 0.185 0.000 0.828 80 D CB -0.280 40.607 40.800 0.145 0.000 0.967 80 D HN 0.219 nan 8.370 nan 0.000 0.464 81 K N 0.189 120.670 120.400 0.134 0.000 2.063 81 K HA -0.070 4.245 4.320 -0.008 0.000 0.208 81 K C 2.272 178.930 176.600 0.097 0.000 1.048 81 K CA 0.619 56.971 56.287 0.108 0.000 0.928 81 K CB -0.130 32.429 32.500 0.099 0.000 0.713 81 K HN 0.174 nan 8.250 nan 0.000 0.442 82 L N 1.060 122.348 121.223 0.108 0.000 2.046 82 L HA -0.216 4.120 4.340 -0.008 0.000 0.208 82 L C 1.905 178.826 176.870 0.085 0.000 1.077 82 L CA 1.081 55.977 54.840 0.093 0.000 0.747 82 L CB -0.532 41.606 42.059 0.131 0.000 0.896 82 L HN 0.174 nan 8.230 nan 0.000 0.432 83 D N 0.236 120.715 120.400 0.133 0.000 2.123 83 D HA -0.190 4.445 4.640 -0.008 0.000 0.196 83 D C 1.771 178.149 176.300 0.130 0.000 0.992 83 D CA 1.356 55.440 54.000 0.139 0.000 0.833 83 D CB -0.236 40.678 40.800 0.190 0.000 0.954 83 D HN 0.311 nan 8.370 nan 0.000 0.455 84 D N -0.326 120.165 120.400 0.153 0.000 2.178 84 D HA -0.077 4.558 4.640 -0.008 0.000 0.202 84 D C 2.135 178.429 176.300 -0.011 0.000 0.974 84 D CA 0.383 54.456 54.000 0.121 0.000 0.841 84 D CB -0.535 40.366 40.800 0.168 0.000 0.953 84 D HN 0.221 nan 8.370 nan 0.000 0.478 85 C N 1.027 120.322 119.300 -0.008 0.000 2.422 85 C HA 0.010 4.465 4.460 -0.008 0.000 0.279 85 C C 2.855 177.793 174.990 -0.088 0.000 1.305 85 C CA 0.593 59.577 59.018 -0.057 0.000 1.757 85 C CB -0.965 26.746 27.740 -0.048 0.000 1.962 85 C HN 0.360 nan 8.230 nan 0.000 0.499 86 A N 0.254 123.029 122.820 -0.074 0.000 1.972 86 A HA -0.101 4.214 4.320 -0.008 0.000 0.219 86 A C 2.237 179.749 177.584 -0.121 0.000 1.169 86 A CA 2.074 54.052 52.037 -0.098 0.000 0.635 86 A CB -0.563 18.394 19.000 -0.072 0.000 0.810 86 A HN 0.390 nan 8.150 nan 0.000 0.446 87 V N 0.224 120.042 119.914 -0.159 0.000 2.307 87 V HA -0.255 3.860 4.120 -0.008 0.000 0.245 87 V C 2.406 178.406 176.094 -0.157 0.000 1.045 87 V CA 1.940 64.114 62.300 -0.210 0.000 1.024 87 V CB -0.711 30.867 31.823 -0.407 0.000 0.651 87 V HN 0.585 nan 8.190 nan 0.000 0.449 88 I N 0.136 120.609 120.570 -0.162 0.000 2.163 88 I HA -0.321 3.844 4.170 -0.008 0.000 0.243 88 I C 2.672 178.727 176.117 -0.103 0.000 1.085 88 I CA 2.020 63.234 61.300 -0.144 0.000 1.347 88 I CB -0.451 37.465 38.000 -0.140 0.000 1.044 88 I HN 0.361 nan 8.210 nan 0.000 0.408 89 Q N 1.215 120.952 119.800 -0.106 0.000 2.079 89 Q HA -0.269 4.066 4.340 -0.008 0.000 0.200 89 Q C 2.137 178.092 176.000 -0.074 0.000 0.974 89 Q CA 1.850 57.593 55.803 -0.100 0.000 0.840 89 Q CB -0.402 28.254 28.738 -0.137 0.000 0.898 89 Q HN 0.514 nan 8.270 nan 0.000 0.430 90 Q N -0.656 119.102 119.800 -0.070 0.000 2.084 90 Q HA -0.136 4.199 4.340 -0.008 0.000 0.202 90 Q C 1.866 177.866 176.000 -0.000 0.000 0.978 90 Q CA 1.603 57.391 55.803 -0.024 0.000 0.844 90 Q CB -0.038 28.699 28.738 -0.002 0.000 0.898 90 Q HN 0.537 nan 8.270 nan 0.000 0.426 91 L N -0.405 120.806 121.223 -0.019 0.000 2.162 91 L HA -0.025 4.310 4.340 -0.008 0.000 0.205 91 L C 2.576 179.442 176.870 -0.007 0.000 1.086 91 L CA 1.438 56.274 54.840 -0.007 0.000 0.778 91 L CB -0.357 41.694 42.059 -0.014 0.000 0.928 91 L HN 0.375 nan 8.230 nan 0.000 0.446 92 T N -4.778 109.766 114.554 -0.018 0.000 3.039 92 T HA 0.044 4.389 4.350 -0.008 0.000 0.250 92 T C 1.159 175.878 174.700 0.031 0.000 1.052 92 T CA -0.294 61.806 62.100 0.001 0.000 1.125 92 T CB 0.194 69.056 68.868 -0.010 0.000 0.908 92 T HN 0.108 nan 8.240 nan 0.000 0.473 93 R N 0.395 120.906 120.500 0.019 0.000 3.875 93 R HA -0.152 4.184 4.340 -0.008 0.000 0.321 93 R C 0.814 177.193 176.300 0.131 0.000 1.196 93 R CA 0.875 57.001 56.100 0.043 0.000 0.868 93 R CB -2.414 27.929 30.300 0.071 0.000 1.333 93 R HN 0.717 nan 8.270 nan 0.000 0.522 94 A N -0.331 122.559 122.820 0.116 0.000 2.469 94 A HA 0.188 4.504 4.320 -0.008 0.000 0.245 94 A C 0.866 178.537 177.584 0.145 0.000 1.221 94 A CA 0.790 52.972 52.037 0.241 0.000 0.946 94 A CB 0.482 19.587 19.000 0.175 0.000 1.049 94 A HN 0.285 nan 8.150 nan 0.000 0.529 95 T N -2.566 111.982 114.554 -0.010 0.000 3.630 95 T HA 0.321 4.666 4.350 -0.008 0.000 0.238 95 T C -1.812 172.786 174.700 -0.171 0.000 1.195 95 T CA -0.878 61.180 62.100 -0.069 0.000 1.433 95 T CB 0.820 69.654 68.868 -0.057 0.000 0.940 95 T HN 0.106 nan 8.240 nan 0.000 0.641 96 P HA 0.009 nan 4.420 nan 0.000 0.226 96 P C -0.206 176.921 177.300 -0.289 0.000 1.153 96 P CA 0.518 63.407 63.100 -0.351 0.000 0.777 96 P CB 0.221 31.579 31.700 -0.570 0.000 0.794 97 N N -0.239 118.327 118.700 -0.223 0.000 2.361 97 N HA 0.324 5.059 4.740 -0.008 0.000 0.302 97 N C -0.814 174.624 175.510 -0.120 0.000 1.074 97 N CA -0.597 52.341 53.050 -0.186 0.000 0.850 97 N CB 2.650 41.065 38.487 -0.121 0.000 1.228 97 N HN -0.235 nan 8.380 nan 0.000 0.491 98 V N 0.475 120.329 119.914 -0.100 0.000 2.581 98 V HA 0.368 4.483 4.120 -0.008 0.000 0.303 98 V C 0.284 176.463 176.094 0.141 0.000 1.041 98 V CA -0.770 61.533 62.300 0.006 0.000 0.907 98 V CB 1.794 33.637 31.823 0.034 0.000 0.994 98 V HN 0.681 nan 8.190 nan 0.000 0.442 99 S N 4.502 120.253 115.700 0.086 0.000 2.438 99 S HA 0.645 5.110 4.470 -0.008 0.000 0.293 99 S C -0.738 174.031 174.600 0.282 0.000 1.141 99 S CA -0.473 57.828 58.200 0.169 0.000 1.080 99 S CB 0.352 63.621 63.200 0.116 0.000 0.978 99 S HN 0.431 nan 8.310 nan 0.000 0.479 100 L N 4.805 126.206 121.223 0.297 0.000 2.360 100 L HA 0.561 4.897 4.340 -0.008 0.000 0.271 100 L C 0.251 177.339 176.870 0.364 0.000 1.057 100 L CA -0.182 54.839 54.840 0.303 0.000 0.803 100 L CB 1.247 43.364 42.059 0.096 0.000 1.207 100 L HN 0.712 nan 8.230 nan 0.000 0.445 101 H N 3.417 122.681 119.070 0.324 0.000 2.689 101 H HA 0.488 5.039 4.556 -0.008 0.000 0.346 101 H C -1.191 174.161 175.328 0.040 0.000 1.037 101 H CA -0.547 55.588 56.048 0.145 0.000 1.234 101 H CB 1.595 31.440 29.762 0.139 0.000 1.572 101 H HN 0.224 nan 8.280 nan 0.000 0.524 102 I N 6.738 127.356 120.570 0.080 0.000 2.441 102 I HA 0.208 4.373 4.170 -0.008 0.000 0.295 102 I C -1.769 174.384 176.117 0.059 0.000 0.994 102 I CA -2.614 58.732 61.300 0.077 0.000 1.144 102 I CB 1.808 39.819 38.000 0.018 0.000 1.314 102 I HN 0.452 nan 8.210 nan 0.000 0.445 103 P HA 0.004 nan 4.420 nan 0.000 0.257 103 P C 0.955 178.384 177.300 0.215 0.000 1.325 103 P CA 0.259 63.425 63.100 0.109 0.000 0.850 103 P CB 0.189 31.951 31.700 0.104 0.000 1.324 104 W N 1.617 122.987 121.300 0.118 0.000 2.342 104 W HA -0.077 4.578 4.660 -0.008 0.000 0.297 104 W C 0.906 177.485 176.519 0.100 0.000 1.213 104 W CA 0.989 58.394 57.345 0.100 0.000 1.251 104 W CB -1.462 28.063 29.460 0.109 0.000 1.136 104 W HN 0.110 nan 8.180 nan 0.000 0.526 105 D N -0.267 120.332 120.400 0.332 0.000 2.388 105 D HA 0.023 4.658 4.640 -0.008 0.000 0.221 105 D C 0.368 176.709 176.300 0.068 0.000 1.133 105 D CA 0.032 54.138 54.000 0.177 0.000 0.831 105 D CB -0.203 40.700 40.800 0.172 0.000 0.962 105 D HN 0.051 nan 8.370 nan 0.000 0.502 106 K N 1.249 121.707 120.400 0.096 0.000 2.489 106 K HA 0.263 4.579 4.320 -0.008 0.000 0.278 106 K C -0.394 176.228 176.600 0.037 0.000 1.000 106 K CA 0.127 56.447 56.287 0.055 0.000 1.012 106 K CB 0.358 32.904 32.500 0.077 0.000 0.903 106 K HN 0.080 nan 8.250 nan 0.000 0.485 107 A N 3.540 126.371 122.820 0.018 0.000 2.522 107 A HA 0.161 4.476 4.320 -0.008 0.000 0.291 107 A C -1.679 175.944 177.584 0.065 0.000 1.039 107 A CA -0.863 51.209 52.037 0.060 0.000 0.643 107 A CB 0.510 19.496 19.000 -0.024 0.000 1.310 107 A HN 0.825 nan 8.150 nan 0.000 0.436 108 D N 0.972 121.454 120.400 0.137 0.000 2.389 108 D HA 0.355 4.991 4.640 -0.008 0.000 0.263 108 D C -1.459 174.893 176.300 0.087 0.000 1.255 108 D CA -0.749 53.315 54.000 0.107 0.000 0.914 108 D CB 0.854 41.731 40.800 0.129 0.000 1.116 108 D HN 0.133 nan 8.370 nan 0.000 0.502 109 P HA -0.217 nan 4.420 nan 0.000 0.216 109 P C 0.803 178.122 177.300 0.032 0.000 1.157 109 P CA 1.612 64.704 63.100 -0.012 0.000 0.880 109 P CB 0.181 31.867 31.700 -0.023 0.000 0.791 110 K N -0.291 120.143 120.400 0.057 0.000 2.063 110 K HA -0.185 4.131 4.320 -0.008 0.000 0.208 110 K C 2.105 178.777 176.600 0.120 0.000 1.048 110 K CA 1.472 57.805 56.287 0.076 0.000 0.928 110 K CB -0.386 32.150 32.500 0.060 0.000 0.713 110 K HN 0.285 nan 8.250 nan 0.000 0.442 111 E N 0.809 121.107 120.200 0.164 0.000 2.051 111 E HA -0.166 4.179 4.350 -0.008 0.000 0.192 111 E C 2.120 178.949 176.600 0.380 0.000 0.991 111 E CA 0.971 57.525 56.400 0.256 0.000 0.799 111 E CB -0.145 29.766 29.700 0.353 0.000 0.748 111 E HN 0.219 nan 8.360 nan 0.000 0.449 112 L N 1.002 122.405 121.223 0.299 0.000 2.013 112 L HA -0.251 4.085 4.340 -0.008 0.000 0.212 112 L C 2.599 179.668 176.870 0.333 0.000 1.073 112 L CA 1.243 56.201 54.840 0.197 0.000 0.753 112 L CB -0.457 41.529 42.059 -0.123 0.000 0.890 112 L HN 0.048 nan 8.230 nan 0.000 0.432 113 K N 0.571 121.121 120.400 0.249 0.000 2.057 113 K HA -0.134 4.181 4.320 -0.008 0.000 0.207 113 K C 2.020 178.757 176.600 0.228 0.000 1.049 113 K CA 1.697 58.173 56.287 0.315 0.000 0.931 113 K CB -0.501 32.112 32.500 0.189 0.000 0.714 113 K HN 0.231 nan 8.250 nan 0.000 0.440 114 A N 0.701 123.629 122.820 0.182 0.000 1.908 114 A HA -0.183 4.132 4.320 -0.008 0.000 0.218 114 A C 2.231 179.898 177.584 0.137 0.000 1.181 114 A CA 2.032 54.148 52.037 0.130 0.000 0.627 114 A CB -0.613 18.451 19.000 0.108 0.000 0.818 114 A HN 0.318 nan 8.150 nan 0.000 0.445 115 R N -0.055 120.576 120.500 0.218 0.000 2.075 115 R HA -0.025 4.311 4.340 -0.008 0.000 0.232 115 R C 2.205 178.585 176.300 0.134 0.000 1.126 115 R CA 1.824 58.051 56.100 0.213 0.000 0.963 115 R CB -1.459 29.080 30.300 0.398 0.000 0.858 115 R HN 0.397 nan 8.270 nan 0.000 0.435 116 G N 0.225 109.116 108.800 0.153 0.000 2.446 116 G HA2 -0.266 3.689 3.960 -0.008 0.000 0.217 116 G HA3 -0.266 3.689 3.960 -0.008 0.000 0.217 116 G C 1.014 175.861 174.900 -0.088 0.000 1.168 116 G CA 1.062 46.126 45.100 -0.059 0.000 0.771 116 G HN 0.332 nan 8.290 nan 0.000 0.551 117 D N 1.004 121.396 120.400 -0.014 0.000 2.104 117 D HA -0.045 4.590 4.640 -0.008 0.000 0.194 117 D C 2.824 179.097 176.300 -0.046 0.000 0.994 117 D CA 1.363 55.344 54.000 -0.032 0.000 0.830 117 D CB -0.569 40.237 40.800 0.010 0.000 0.959 117 D HN 0.301 nan 8.370 nan 0.000 0.452 118 A N 0.235 123.044 122.820 -0.019 0.000 1.972 118 A HA -0.090 4.225 4.320 -0.008 0.000 0.219 118 A C 2.207 179.744 177.584 -0.077 0.000 1.169 118 A CA 0.909 52.925 52.037 -0.034 0.000 0.635 118 A CB -0.597 18.402 19.000 -0.002 0.000 0.810 118 A HN 0.249 nan 8.150 nan 0.000 0.446 119 L N -1.333 119.843 121.223 -0.077 0.000 2.558 119 L HA 0.212 4.547 4.340 -0.008 0.000 0.225 119 L C 1.499 178.269 176.870 -0.167 0.000 1.128 119 L CA 0.465 55.236 54.840 -0.116 0.000 0.868 119 L CB -0.139 41.875 42.059 -0.074 0.000 1.006 119 L HN 0.561 nan 8.230 nan 0.000 0.454 120 G N 1.011 109.713 108.800 -0.164 0.000 2.182 120 G HA2 -0.255 3.700 3.960 -0.008 0.000 0.248 120 G HA3 -0.255 3.700 3.960 -0.008 0.000 0.248 120 G C -0.183 174.587 174.900 -0.216 0.000 1.042 120 G CA -0.080 44.910 45.100 -0.183 0.000 0.775 120 G HN 0.223 nan 8.290 nan 0.000 0.501 121 L N -0.505 120.570 121.223 -0.247 0.000 2.354 121 L HA 0.837 5.172 4.340 -0.008 0.000 0.269 121 L C 0.963 177.546 176.870 -0.479 0.000 1.005 121 L CA -0.552 54.085 54.840 -0.339 0.000 0.819 121 L CB 2.061 43.916 42.059 -0.340 0.000 1.311 121 L HN 0.247 nan 8.230 nan 0.000 0.423 122 G N 0.405 108.904 108.800 -0.502 0.000 2.887 122 G HA2 0.744 4.700 3.960 -0.008 0.000 0.277 122 G HA3 0.744 4.700 3.960 -0.008 0.000 0.277 122 G C -1.613 172.859 174.900 -0.713 0.000 1.346 122 G CA -0.373 44.416 45.100 -0.518 0.000 1.058 122 G HN 0.249 nan 8.290 nan 0.000 0.535 123 F N -0.089 119.826 119.950 -0.057 0.000 2.529 123 F HA 0.384 4.907 4.527 -0.008 0.000 0.320 123 F C 0.318 176.080 175.800 -0.064 0.000 1.118 123 F CA -0.946 57.026 58.000 -0.047 0.000 0.915 123 F CB 2.233 41.214 39.000 -0.031 0.000 1.161 123 F HN 0.362 nan 8.300 nan 0.000 0.445 124 D N 1.072 121.556 120.400 0.141 0.000 2.399 124 D HA 0.517 5.152 4.640 -0.008 0.000 0.288 124 D C -0.062 176.263 176.300 0.040 0.000 1.197 124 D CA -0.211 53.827 54.000 0.063 0.000 1.081 124 D CB 1.242 42.088 40.800 0.076 0.000 1.139 124 D HN 0.616 nan 8.370 nan 0.000 0.554 125 A N 0.622 123.474 122.820 0.054 0.000 2.531 125 A HA 0.156 4.471 4.320 -0.008 0.000 0.236 125 A C 0.577 178.201 177.584 0.066 0.000 1.062 125 A CA 0.113 52.165 52.037 0.025 0.000 0.760 125 A CB 0.067 19.172 19.000 0.176 0.000 0.995 125 A HN 0.402 nan 8.150 nan 0.000 0.501 126 M N 2.085 121.689 119.600 0.007 0.000 2.241 126 M HA 0.214 4.690 4.480 -0.008 0.000 0.335 126 M C 0.026 176.343 176.300 0.029 0.000 1.122 126 M CA 0.169 55.491 55.300 0.037 0.000 1.164 126 M CB 0.240 32.876 32.600 0.060 0.000 1.459 126 M HN 0.668 nan 8.290 nan 0.000 0.461 127 N N 0.923 119.575 118.700 -0.080 0.000 2.399 127 N HA 0.306 5.041 4.740 -0.008 0.000 0.284 127 N C -0.921 174.355 175.510 -0.390 0.000 1.025 127 N CA -0.223 52.656 53.050 -0.286 0.000 0.885 127 N CB 1.837 39.941 38.487 -0.638 0.000 1.339 127 N HN 0.620 nan 8.380 nan 0.000 0.487 128 S N 1.529 117.133 115.700 -0.160 0.000 2.632 128 S HA 0.335 4.800 4.470 -0.008 0.000 0.271 128 S C 0.022 174.639 174.600 0.029 0.000 1.260 128 S CA -0.710 57.503 58.200 0.021 0.000 1.010 128 S CB 1.529 64.779 63.200 0.083 0.000 0.965 128 S HN 0.564 nan 8.310 nan 0.000 0.534 129 N N 0.754 119.463 118.700 0.015 0.000 2.617 129 N HA 0.240 4.975 4.740 -0.008 0.000 0.263 129 N C -0.648 174.381 175.510 -0.801 0.000 1.074 129 N CA -0.399 52.304 53.050 -0.578 0.000 0.841 129 N CB 1.232 39.230 38.487 -0.814 0.000 1.221 129 N HN 0.844 nan 8.380 nan 0.000 0.529 130 T N 0.057 114.201 114.554 -0.683 0.000 3.355 130 T HA 0.229 4.574 4.350 -0.008 0.000 0.276 130 T C 0.408 174.721 174.700 -0.645 0.000 1.003 130 T CA -0.508 61.049 62.100 -0.905 0.000 0.943 130 T CB -1.221 67.006 68.868 -1.068 0.000 1.158 130 T HN 0.260 nan 8.240 nan 0.000 0.513 131 F N 0.290 120.087 119.950 -0.256 0.000 2.688 131 F HA 0.648 5.171 4.527 -0.007 0.000 0.310 131 F C 0.162 175.974 175.800 0.020 0.000 1.098 131 F CA -1.058 56.846 58.000 -0.160 0.000 1.228 131 F CB -0.190 38.676 39.000 -0.223 0.000 1.042 131 F HN 0.313 nan 8.300 nan 0.000 0.557 132 S N -1.177 114.490 115.700 -0.055 0.000 2.570 132 S HA 0.523 4.988 4.470 -0.008 0.000 0.270 132 S C -1.716 172.913 174.600 0.048 0.000 1.149 132 S CA -0.927 57.309 58.200 0.061 0.000 0.837 132 S CB 2.197 65.440 63.200 0.073 0.000 1.124 132 S HN 0.008 nan 8.310 nan 0.000 0.465 133 D N 1.083 121.496 120.400 0.021 0.000 2.175 133 D HA 0.715 5.350 4.640 -0.008 0.000 0.248 133 D C -0.005 176.272 176.300 -0.040 0.000 1.047 133 D CA -0.075 53.889 54.000 -0.062 0.000 0.883 133 D CB 1.756 42.497 40.800 -0.100 0.000 1.180 133 D HN 0.860 nan 8.370 nan 0.000 0.438 134 A N 2.340 125.121 122.820 -0.066 0.000 2.294 134 A HA 0.665 4.981 4.320 -0.008 0.000 0.330 134 A C -2.385 175.178 177.584 -0.036 0.000 1.133 134 A CA -1.385 50.636 52.037 -0.027 0.000 0.836 134 A CB 0.323 19.309 19.000 -0.023 0.000 1.190 134 A HN 0.328 nan 8.150 nan 0.000 0.492 135 P HA 0.316 nan 4.420 nan 0.000 0.265 135 P C 0.804 178.085 177.300 -0.032 0.000 1.193 135 P CA 1.785 64.874 63.100 -0.019 0.000 0.765 135 P CB 0.610 32.309 31.700 -0.000 0.000 0.823 136 G N 1.309 110.082 108.800 -0.045 0.000 2.176 136 G HA2 -0.291 3.665 3.960 -0.008 0.000 0.252 136 G HA3 -0.291 3.665 3.960 -0.008 0.000 0.252 136 G C 0.089 174.940 174.900 -0.081 0.000 1.024 136 G CA -0.197 44.870 45.100 -0.055 0.000 0.755 136 G HN 0.660 nan 8.290 nan 0.000 0.507 137 Q N -0.368 119.368 119.800 -0.107 0.000 2.279 137 Q HA 0.685 5.020 4.340 -0.008 0.000 0.256 137 Q C 1.618 177.496 176.000 -0.204 0.000 0.937 137 Q CA 0.339 56.049 55.803 -0.155 0.000 0.933 137 Q CB 0.921 29.539 28.738 -0.200 0.000 1.189 137 Q HN 0.621 nan 8.270 nan 0.000 0.417 138 A N 4.812 127.483 122.820 -0.250 0.000 1.898 138 A HA -0.080 4.235 4.320 -0.008 0.000 0.216 138 A C 0.215 177.425 177.584 -0.624 0.000 1.181 138 A CA 1.107 52.890 52.037 -0.423 0.000 0.620 138 A CB -0.042 18.671 19.000 -0.479 0.000 0.819 138 A HN 0.782 nan 8.150 nan 0.000 0.442 139 H N -0.962 117.980 119.070 -0.213 0.000 2.589 139 H HA 0.438 4.989 4.556 -0.008 0.000 0.351 139 H C -0.824 174.254 175.328 -0.417 0.000 1.074 139 H CA -0.548 55.345 56.048 -0.258 0.000 1.203 139 H CB 1.561 31.174 29.762 -0.249 0.000 1.558 139 H HN 0.216 nan 8.280 nan 0.000 0.522 140 S N 1.666 117.251 115.700 -0.191 0.000 2.565 140 S HA 0.121 4.587 4.470 -0.008 0.000 0.274 140 S C 0.088 174.573 174.600 -0.190 0.000 1.309 140 S CA -0.436 57.615 58.200 -0.249 0.000 1.043 140 S CB 0.261 63.397 63.200 -0.107 0.000 0.939 140 S HN 0.438 nan 8.310 nan 0.000 0.504 141 Y N 2.945 123.240 120.300 -0.008 0.000 2.470 141 Y HA 0.274 4.820 4.550 -0.008 0.000 0.284 141 Y C 1.863 177.776 175.900 0.022 0.000 1.188 141 Y CA -0.403 57.714 58.100 0.029 0.000 1.269 141 Y CB -0.524 37.919 38.460 -0.027 0.000 1.094 141 Y HN 0.730 nan 8.280 nan 0.000 0.518 142 K N -0.018 120.405 120.400 0.039 0.000 2.089 142 K HA -0.234 4.081 4.320 -0.008 0.000 0.210 142 K C 0.378 176.837 176.600 -0.234 0.000 1.048 142 K CA 1.964 58.139 56.287 -0.187 0.000 0.926 142 K CB -0.189 32.037 32.500 -0.456 0.000 0.714 142 K HN 0.313 nan 8.250 nan 0.000 0.448 143 Y N -0.459 119.955 120.300 0.189 0.000 2.524 143 Y HA 0.341 4.886 4.550 -0.008 0.000 0.266 143 Y C 0.688 176.600 175.900 0.020 0.000 1.180 143 Y CA 0.171 58.303 58.100 0.053 0.000 1.244 143 Y CB 1.154 39.564 38.460 -0.083 0.000 1.125 143 Y HN 0.294 nan 8.280 nan 0.000 0.524 144 G N -0.738 108.241 108.800 0.299 0.000 2.353 144 G HA2 0.243 4.198 3.960 -0.008 0.000 0.424 144 G HA3 0.243 4.198 3.960 -0.008 0.000 0.424 144 G C -0.040 175.077 174.900 0.362 0.000 1.320 144 G CA -0.213 45.028 45.100 0.235 0.000 0.995 144 G HN 0.253 nan 8.290 nan 0.000 0.580 145 S N -1.318 114.478 115.700 0.160 0.000 4.163 145 S HA 0.344 4.809 4.470 -0.008 0.000 0.164 145 S C 1.993 176.630 174.600 0.062 0.000 0.896 145 S CA 0.582 58.798 58.200 0.026 0.000 1.125 145 S CB -0.251 62.627 63.200 -0.536 0.000 1.698 145 S HN 0.862 nan 8.310 nan 0.000 0.817 146 L N 2.794 124.014 121.223 -0.004 0.000 2.265 146 L HA 0.069 4.405 4.340 -0.008 0.000 0.215 146 L C 2.107 179.037 176.870 0.099 0.000 1.117 146 L CA 1.473 56.326 54.840 0.021 0.000 0.782 146 L CB -0.449 41.596 42.059 -0.024 0.000 0.914 146 L HN 0.716 nan 8.230 nan 0.000 0.441 147 S N -3.211 112.588 115.700 0.164 0.000 2.650 147 S HA 0.050 4.515 4.470 -0.008 0.000 0.240 147 S C 0.658 175.351 174.600 0.155 0.000 1.007 147 S CA -0.618 57.687 58.200 0.175 0.000 0.984 147 S CB -0.283 63.042 63.200 0.209 0.000 0.910 147 S HN 0.296 nan 8.310 nan 0.000 0.509 148 H N 2.798 121.918 119.070 0.083 0.000 2.948 148 H HA 0.062 4.614 4.556 -0.008 0.000 0.351 148 H C 1.609 176.972 175.328 0.058 0.000 1.079 148 H CA 1.682 57.785 56.048 0.092 0.000 1.407 148 H CB 1.494 31.324 29.762 0.114 0.000 1.373 148 H HN 0.460 nan 8.280 nan 0.000 0.605 149 T N 1.023 115.601 114.554 0.039 0.000 2.915 149 T HA -0.158 4.187 4.350 -0.008 0.000 0.269 149 T C 0.928 175.740 174.700 0.186 0.000 1.071 149 T CA 0.587 62.736 62.100 0.082 0.000 1.132 149 T CB -0.074 68.778 68.868 -0.027 0.000 0.878 149 T HN 0.429 nan 8.240 nan 0.000 0.479 150 N N 1.076 120.041 118.700 0.441 0.000 2.430 150 N HA 0.530 5.265 4.740 -0.008 0.000 0.265 150 N C 1.129 176.647 175.510 0.013 0.000 1.100 150 N CA 0.323 53.467 53.050 0.157 0.000 0.961 150 N CB 1.085 39.601 38.487 0.048 0.000 1.075 150 N HN 0.204 nan 8.380 nan 0.000 0.478 151 A N 4.049 126.856 122.820 -0.021 0.000 1.917 151 A HA -0.159 4.156 4.320 -0.008 0.000 0.219 151 A C 2.071 179.586 177.584 -0.115 0.000 1.182 151 A CA 2.016 54.025 52.037 -0.047 0.000 0.633 151 A CB -1.193 17.786 19.000 -0.034 0.000 0.819 151 A HN 0.780 nan 8.150 nan 0.000 0.448 152 A N -1.339 121.356 122.820 -0.207 0.000 1.972 152 A HA -0.054 4.261 4.320 -0.008 0.000 0.219 152 A C 2.259 179.546 177.584 -0.494 0.000 1.169 152 A CA 2.205 54.040 52.037 -0.336 0.000 0.635 152 A CB -1.044 17.690 19.000 -0.443 0.000 0.810 152 A HN 0.448 nan 8.150 nan 0.000 0.446 153 T N -0.493 113.741 114.554 -0.533 0.000 2.812 153 T HA -0.075 4.270 4.350 -0.008 0.000 0.264 153 T C 2.053 176.705 174.700 -0.080 0.000 1.042 153 T CA 1.243 63.111 62.100 -0.387 0.000 1.140 153 T CB -0.184 68.311 68.868 -0.621 0.000 0.870 153 T HN 0.512 nan 8.240 nan 0.000 0.445 154 R N 1.160 121.628 120.500 -0.054 0.000 2.081 154 R HA 0.038 4.373 4.340 -0.008 0.000 0.235 154 R C 2.828 179.126 176.300 -0.004 0.000 1.131 154 R CA 1.277 57.383 56.100 0.009 0.000 0.960 154 R CB -0.512 29.794 30.300 0.011 0.000 0.856 154 R HN 0.346 nan 8.270 nan 0.000 0.436 155 A N 1.229 124.031 122.820 -0.030 0.000 1.908 155 A HA -0.262 4.053 4.320 -0.008 0.000 0.218 155 A C 2.137 179.734 177.584 0.021 0.000 1.181 155 A CA 1.532 53.559 52.037 -0.016 0.000 0.627 155 A CB -0.534 18.449 19.000 -0.028 0.000 0.818 155 A HN 0.410 nan 8.150 nan 0.000 0.445 156 Q N -0.588 119.241 119.800 0.048 0.000 2.079 156 Q HA -0.100 4.235 4.340 -0.008 0.000 0.200 156 Q C 2.160 178.257 176.000 0.163 0.000 0.974 156 Q CA 1.528 57.400 55.803 0.115 0.000 0.840 156 Q CB -0.340 28.493 28.738 0.158 0.000 0.898 156 Q HN 0.589 nan 8.270 nan 0.000 0.430 157 A N 0.015 122.934 122.820 0.165 0.000 1.930 157 A HA -0.112 4.204 4.320 -0.008 0.000 0.217 157 A C 2.195 179.812 177.584 0.054 0.000 1.175 157 A CA 1.427 53.517 52.037 0.089 0.000 0.627 157 A CB -0.648 18.321 19.000 -0.051 0.000 0.815 157 A HN 0.304 nan 8.150 nan 0.000 0.443 158 V N -0.109 119.817 119.914 0.020 0.000 2.307 158 V HA -0.265 3.850 4.120 -0.008 0.000 0.245 158 V C 2.507 178.598 176.094 -0.006 0.000 1.045 158 V CA 2.304 64.596 62.300 -0.014 0.000 1.024 158 V CB -0.691 31.112 31.823 -0.033 0.000 0.651 158 V HN 0.764 nan 8.190 nan 0.000 0.449 159 E N -0.483 119.729 120.200 0.019 0.000 2.085 159 E HA -0.307 4.038 4.350 -0.008 0.000 0.194 159 E C 2.305 178.914 176.600 0.014 0.000 0.994 159 E CA 1.539 57.945 56.400 0.009 0.000 0.801 159 E CB -0.278 29.439 29.700 0.028 0.000 0.743 159 E HN 0.768 nan 8.360 nan 0.000 0.453 160 H N 0.483 119.544 119.070 -0.015 0.000 2.352 160 H HA -0.106 4.445 4.556 -0.008 0.000 0.299 160 H C 1.793 177.091 175.328 -0.050 0.000 1.097 160 H CA 1.606 57.641 56.048 -0.023 0.000 1.311 160 H CB 0.052 29.812 29.762 -0.002 0.000 1.377 160 H HN 0.211 nan 8.280 nan 0.000 0.504 161 N N 0.684 119.313 118.700 -0.118 0.000 2.120 161 N HA -0.112 4.623 4.740 -0.008 0.000 0.188 161 N C 2.339 177.736 175.510 -0.189 0.000 1.024 161 N CA 0.928 53.878 53.050 -0.167 0.000 0.852 161 N CB -0.043 38.407 38.487 -0.061 0.000 1.003 161 N HN 0.388 nan 8.380 nan 0.000 0.424 162 L N 1.458 122.589 121.223 -0.154 0.000 2.131 162 L HA -0.120 4.215 4.340 -0.008 0.000 0.210 162 L C 2.104 178.863 176.870 -0.184 0.000 1.092 162 L CA 1.057 55.797 54.840 -0.167 0.000 0.759 162 L CB -0.341 41.639 42.059 -0.131 0.000 0.903 162 L HN 0.160 nan 8.230 nan 0.000 0.435 163 E N -0.628 119.460 120.200 -0.186 0.000 2.106 163 E HA -0.207 4.139 4.350 -0.008 0.000 0.192 163 E C 2.323 178.807 176.600 -0.193 0.000 0.984 163 E CA 1.374 57.670 56.400 -0.173 0.000 0.806 163 E CB -0.164 29.442 29.700 -0.157 0.000 0.750 163 E HN 0.535 nan 8.360 nan 0.000 0.458 164 C N 0.609 119.751 119.300 -0.264 0.000 2.425 164 C HA -0.087 4.368 4.460 -0.008 0.000 0.277 164 C C 2.556 177.509 174.990 -0.061 0.000 1.280 164 C CA 0.330 59.236 59.018 -0.187 0.000 1.744 164 C CB -0.716 26.890 27.740 -0.223 0.000 1.989 164 C HN 0.392 nan 8.230 nan 0.000 0.491 165 I N 0.488 120.979 120.570 -0.131 0.000 2.315 165 I HA -0.135 4.030 4.170 -0.008 0.000 0.248 165 I C 2.562 178.531 176.117 -0.247 0.000 1.117 165 I CA 1.196 62.333 61.300 -0.271 0.000 1.404 165 I CB -0.528 37.148 38.000 -0.539 0.000 1.071 165 I HN 0.288 nan 8.210 nan 0.000 0.419 166 E N 0.925 121.011 120.200 -0.191 0.000 2.110 166 E HA -0.164 4.181 4.350 -0.008 0.000 0.193 166 E C 2.266 178.831 176.600 -0.059 0.000 0.988 166 E CA 1.276 57.595 56.400 -0.135 0.000 0.804 166 E CB -0.177 29.453 29.700 -0.117 0.000 0.745 166 E HN 0.530 nan 8.360 nan 0.000 0.458 167 I N 0.346 120.889 120.570 -0.045 0.000 2.252 167 I HA -0.159 4.006 4.170 -0.008 0.000 0.245 167 I C 2.447 178.571 176.117 0.012 0.000 1.102 167 I CA 1.199 62.479 61.300 -0.032 0.000 1.385 167 I CB -0.498 37.467 38.000 -0.057 0.000 1.064 167 I HN 0.103 nan 8.210 nan 0.000 0.414 168 G N 0.797 109.671 108.800 0.125 0.000 2.422 168 G HA2 -0.217 3.739 3.960 -0.008 0.000 0.218 168 G HA3 -0.217 3.739 3.960 -0.008 0.000 0.218 168 G C 1.736 176.844 174.900 0.346 0.000 1.146 168 G CA 0.481 45.741 45.100 0.267 0.000 0.769 168 G HN 0.301 nan 8.290 nan 0.000 0.547 169 K N 0.445 121.045 120.400 0.334 0.000 2.211 169 K HA 0.086 4.401 4.320 -0.008 0.000 0.203 169 K C 2.799 179.475 176.600 0.128 0.000 1.050 169 K CA 0.813 57.253 56.287 0.255 0.000 0.945 169 K CB -0.091 32.439 32.500 0.049 0.000 0.732 169 K HN 0.290 nan 8.250 nan 0.000 0.451 170 A N 1.491 124.352 122.820 0.068 0.000 2.067 170 A HA -0.049 4.266 4.320 -0.008 0.000 0.217 170 A C 1.928 179.539 177.584 0.045 0.000 1.156 170 A CA 0.859 52.919 52.037 0.038 0.000 0.683 170 A CB -0.436 18.569 19.000 0.008 0.000 0.808 170 A HN 0.441 nan 8.150 nan 0.000 0.455 171 I N -6.127 114.463 120.570 0.033 0.000 4.057 171 I HA 0.513 4.678 4.170 -0.008 0.000 0.334 171 I C 1.123 177.348 176.117 0.181 0.000 1.308 171 I CA 0.644 61.975 61.300 0.052 0.000 1.125 171 I CB 0.464 38.311 38.000 -0.256 0.000 1.034 171 I HN 0.300 nan 8.210 nan 0.000 0.401 172 G N 1.648 110.529 108.800 0.136 0.000 2.148 172 G HA2 -0.247 3.708 3.960 -0.008 0.000 0.203 172 G HA3 -0.247 3.708 3.960 -0.008 0.000 0.203 172 G C 0.262 175.189 174.900 0.044 0.000 0.993 172 G CA 0.192 45.362 45.100 0.116 0.000 0.661 172 G HN 0.544 nan 8.290 nan 0.000 0.518 173 S N -0.228 115.473 115.700 0.001 0.000 2.592 173 S HA 0.623 5.088 4.470 -0.008 0.000 0.271 173 S C 0.981 175.174 174.600 -0.679 0.000 1.326 173 S CA 0.127 58.190 58.200 -0.229 0.000 1.024 173 S CB 0.806 63.876 63.200 -0.216 0.000 0.921 173 S HN 0.181 nan 8.310 nan 0.000 0.527 174 K N 1.688 121.533 120.400 -0.926 0.000 2.536 174 K HA 0.467 4.782 4.320 -0.008 0.000 0.203 174 K C -0.389 175.330 176.600 -1.469 0.000 1.063 174 K CA -0.024 55.420 56.287 -1.405 0.000 1.063 174 K CB 0.707 32.858 32.500 -0.580 0.000 0.843 174 K HN 0.595 nan 8.250 nan 0.000 0.521 175 A N 0.711 122.710 122.820 -1.368 0.000 2.612 175 A HA 0.701 5.016 4.320 -0.008 0.000 0.293 175 A C -2.055 175.307 177.584 -0.371 0.000 1.075 175 A CA -0.720 50.894 52.037 -0.706 0.000 0.680 175 A CB 1.377 20.056 19.000 -0.535 0.000 1.279 175 A HN 0.097 nan 8.150 nan 0.000 0.411 176 L N 0.554 121.719 121.223 -0.096 0.000 2.381 176 L HA 0.776 5.112 4.340 -0.008 0.000 0.274 176 L C -0.580 176.321 176.870 0.051 0.000 0.988 176 L CA 0.267 55.150 54.840 0.070 0.000 0.824 176 L CB 2.180 44.347 42.059 0.181 0.000 1.263 176 L HN 0.656 nan 8.230 nan 0.000 0.410 177 T N 4.407 119.040 114.554 0.131 0.000 2.771 177 T HA 0.612 4.957 4.350 -0.008 0.000 0.281 177 T C -0.733 174.063 174.700 0.161 0.000 0.982 177 T CA -0.324 61.902 62.100 0.211 0.000 0.978 177 T CB 1.331 70.357 68.868 0.265 0.000 0.930 177 T HN 0.361 nan 8.240 nan 0.000 0.447 178 V N 4.384 124.410 119.914 0.186 0.000 2.350 178 V HA 0.475 4.590 4.120 -0.008 0.000 0.285 178 V C -0.973 175.268 176.094 0.245 0.000 1.014 178 V CA -0.946 61.459 62.300 0.176 0.000 0.831 178 V CB 0.964 32.868 31.823 0.135 0.000 1.000 178 V HN 0.912 nan 8.190 nan 0.000 0.433 179 W N 8.398 129.760 121.300 0.104 0.000 2.683 179 W HA 0.812 5.467 4.660 -0.008 0.000 0.329 179 W C -0.863 175.728 176.519 0.119 0.000 1.037 179 W CA -0.910 56.486 57.345 0.085 0.000 1.232 179 W CB 1.342 30.834 29.460 0.053 0.000 1.390 179 W HN 0.598 nan 8.180 nan 0.000 0.465 180 I N 2.821 122.796 120.570 -0.993 0.000 2.892 180 I HA 0.803 4.968 4.170 -0.008 0.000 0.306 180 I C 0.764 176.126 176.117 -1.259 0.000 1.078 180 I CA -1.172 59.590 61.300 -0.896 0.000 1.032 180 I CB 2.176 39.967 38.000 -0.347 0.000 1.229 180 I HN 0.646 nan 8.210 nan 0.000 0.435 181 G N 1.433 109.725 108.800 -0.847 0.000 3.042 181 G HA2 0.043 3.998 3.960 -0.008 0.000 0.212 181 G HA3 0.043 3.998 3.960 -0.008 0.000 0.212 181 G C 0.017 174.734 174.900 -0.305 0.000 1.166 181 G CA -0.131 44.625 45.100 -0.574 0.000 0.767 181 G HN 0.737 nan 8.290 nan 0.000 0.546 182 D N 0.887 121.137 120.400 -0.250 0.000 2.752 182 D HA 0.397 5.033 4.640 -0.008 0.000 0.225 182 D C 0.933 177.167 176.300 -0.109 0.000 1.104 182 D CA 1.861 55.788 54.000 -0.121 0.000 0.832 182 D CB 0.756 41.513 40.800 -0.071 0.000 1.161 182 D HN 0.387 nan 8.370 nan 0.000 0.505 183 G N 0.139 108.915 108.800 -0.040 0.000 2.360 183 G HA2 0.496 4.451 3.960 -0.008 0.000 0.276 183 G HA3 0.496 4.451 3.960 -0.008 0.000 0.276 183 G C -1.344 173.593 174.900 0.062 0.000 1.256 183 G CA -0.194 44.898 45.100 -0.013 0.000 0.890 183 G HN 0.735 nan 8.290 nan 0.000 0.486 184 S N -1.209 114.558 115.700 0.112 0.000 2.599 184 S HA 0.676 5.141 4.470 -0.008 0.000 0.287 184 S C -0.321 174.383 174.600 0.173 0.000 1.105 184 S CA -0.756 57.559 58.200 0.191 0.000 0.899 184 S CB 2.285 65.672 63.200 0.310 0.000 1.100 184 S HN 0.424 nan 8.310 nan 0.000 0.482 185 N N -0.492 118.256 118.700 0.080 0.000 2.184 185 N HA 0.413 5.149 4.740 -0.008 0.000 0.206 185 N C -1.506 173.678 175.510 -0.545 0.000 1.151 185 N CA 0.183 53.122 53.050 -0.186 0.000 0.878 185 N CB 0.074 38.338 38.487 -0.372 0.000 1.014 185 N HN 0.570 nan 8.380 nan 0.000 0.512 186 F N 0.046 120.071 119.950 0.126 0.000 2.578 186 F HA 0.455 4.978 4.527 -0.008 0.000 0.311 186 F C -2.287 173.301 175.800 -0.354 0.000 1.094 186 F CA -2.504 55.426 58.000 -0.117 0.000 0.923 186 F CB 1.821 40.788 39.000 -0.055 0.000 1.230 186 F HN -0.292 nan 8.300 nan 0.000 0.450 187 P HA 0.256 nan 4.420 nan 0.000 0.268 187 P C 0.666 177.862 177.300 -0.173 0.000 1.204 187 P CA 1.085 63.832 63.100 -0.588 0.000 0.768 187 P CB 0.797 32.187 31.700 -0.516 0.000 0.842 188 G N 2.130 110.852 108.800 -0.130 0.000 2.284 188 G HA2 -0.361 3.594 3.960 -0.008 0.000 0.247 188 G HA3 -0.361 3.594 3.960 -0.008 0.000 0.247 188 G C 1.259 176.122 174.900 -0.062 0.000 1.012 188 G CA 0.522 45.556 45.100 -0.110 0.000 0.618 188 G HN 0.566 nan 8.290 nan 0.000 0.521 189 Q N 0.528 120.337 119.800 0.014 0.000 2.061 189 Q HA 0.065 4.400 4.340 -0.008 0.000 0.204 189 Q C 0.938 176.947 176.000 0.015 0.000 0.984 189 Q CA 1.802 57.636 55.803 0.051 0.000 0.846 189 Q CB -0.081 28.763 28.738 0.177 0.000 0.902 189 Q HN 0.565 nan 8.270 nan 0.000 0.421 190 S N 0.735 116.454 115.700 0.032 0.000 2.532 190 S HA 0.287 4.752 4.470 -0.008 0.000 0.301 190 S C -0.807 173.735 174.600 -0.097 0.000 1.083 190 S CA -0.910 57.299 58.200 0.016 0.000 1.025 190 S CB 1.539 64.811 63.200 0.121 0.000 1.056 190 S HN 0.327 nan 8.310 nan 0.000 0.494 191 N N 1.929 120.589 118.700 -0.066 0.000 2.462 191 N HA 0.140 4.875 4.740 -0.008 0.000 0.242 191 N C 0.359 175.883 175.510 0.023 0.000 1.010 191 N CA -0.337 52.643 53.050 -0.116 0.000 0.939 191 N CB 0.069 38.525 38.487 -0.051 0.000 1.127 191 N HN 0.379 nan 8.380 nan 0.000 0.509 192 F N 2.218 122.194 119.950 0.043 0.000 2.063 192 F HA -0.229 4.293 4.527 -0.007 0.000 0.298 192 F C 2.450 178.284 175.800 0.057 0.000 1.105 192 F CA 1.344 59.359 58.000 0.024 0.000 1.215 192 F CB -1.335 37.661 39.000 -0.008 0.000 0.972 192 F HN 0.420 nan 8.300 nan 0.000 0.483 193 T N 0.095 114.806 114.554 0.262 0.000 2.737 193 T HA -0.152 4.194 4.350 -0.008 0.000 0.265 193 T C 2.095 176.903 174.700 0.180 0.000 1.038 193 T CA 1.486 63.714 62.100 0.212 0.000 1.144 193 T CB -0.257 68.697 68.868 0.143 0.000 0.866 193 T HN 0.188 nan 8.240 nan 0.000 0.434 194 R N 1.121 121.692 120.500 0.118 0.000 2.091 194 R HA -0.000 4.335 4.340 -0.008 0.000 0.238 194 R C 2.833 179.200 176.300 0.112 0.000 1.136 194 R CA 1.310 57.461 56.100 0.084 0.000 0.959 194 R CB -0.553 29.774 30.300 0.045 0.000 0.856 194 R HN 0.363 nan 8.270 nan 0.000 0.437 195 A N 1.064 123.970 122.820 0.144 0.000 1.883 195 A HA -0.205 4.110 4.320 -0.008 0.000 0.217 195 A C 1.963 179.691 177.584 0.239 0.000 1.186 195 A CA 1.228 53.362 52.037 0.161 0.000 0.624 195 A CB -0.643 18.453 19.000 0.159 0.000 0.822 195 A HN 0.335 nan 8.150 nan 0.000 0.444 196 F N 1.115 121.106 119.950 0.068 0.000 2.186 196 F HA -0.085 4.437 4.527 -0.007 0.000 0.299 196 F C 2.120 177.986 175.800 0.111 0.000 1.090 196 F CA 1.689 59.729 58.000 0.067 0.000 1.307 196 F CB -0.473 38.536 39.000 0.015 0.000 1.019 196 F HN 0.407 nan 8.300 nan 0.000 0.489 197 E N -0.228 120.004 120.200 0.054 0.000 2.077 197 E HA -0.211 4.134 4.350 -0.008 0.000 0.193 197 E C 2.332 178.904 176.600 -0.048 0.000 0.989 197 E CA 1.177 57.532 56.400 -0.074 0.000 0.800 197 E CB -0.174 29.516 29.700 -0.016 0.000 0.746 197 E HN 0.426 nan 8.360 nan 0.000 0.452 198 R N -0.070 120.450 120.500 0.035 0.000 2.075 198 R HA -0.159 4.177 4.340 -0.008 0.000 0.232 198 R C 2.360 178.684 176.300 0.041 0.000 1.126 198 R CA 1.391 57.513 56.100 0.037 0.000 0.963 198 R CB -0.455 29.888 30.300 0.072 0.000 0.858 198 R HN 0.280 nan 8.270 nan 0.000 0.435 199 Y N 1.719 122.004 120.300 -0.024 0.000 2.145 199 Y HA -0.188 4.358 4.550 -0.008 0.000 0.286 199 Y C 1.974 177.817 175.900 -0.095 0.000 1.145 199 Y CA 1.461 59.550 58.100 -0.019 0.000 1.148 199 Y CB -0.281 38.228 38.460 0.081 0.000 0.981 199 Y HN -0.065 nan 8.280 nan 0.000 0.507 200 L N -0.705 120.437 121.223 -0.135 0.000 2.083 200 L HA -0.234 4.102 4.340 -0.008 0.000 0.209 200 L C 2.854 179.575 176.870 -0.249 0.000 1.083 200 L CA 1.632 56.303 54.840 -0.282 0.000 0.752 200 L CB -0.817 41.006 42.059 -0.394 0.000 0.899 200 L HN 0.288 nan 8.230 nan 0.000 0.433 201 S N -0.344 115.247 115.700 -0.182 0.000 2.368 201 S HA -0.170 4.295 4.470 -0.008 0.000 0.225 201 S C 2.121 176.636 174.600 -0.143 0.000 1.030 201 S CA 1.249 59.366 58.200 -0.138 0.000 0.999 201 S CB -0.062 63.083 63.200 -0.092 0.000 0.844 201 S HN 0.432 nan 8.310 nan 0.000 0.459 202 A N 1.845 124.567 122.820 -0.163 0.000 1.898 202 A HA 0.042 4.357 4.320 -0.008 0.000 0.216 202 A C 2.268 179.730 177.584 -0.203 0.000 1.181 202 A CA 1.539 53.481 52.037 -0.159 0.000 0.620 202 A CB -0.606 18.306 19.000 -0.147 0.000 0.819 202 A HN 0.550 nan 8.150 nan 0.000 0.442 203 M N -0.313 119.085 119.600 -0.336 0.000 2.279 203 M HA -0.111 4.364 4.480 -0.008 0.000 0.264 203 M C 2.380 178.598 176.300 -0.138 0.000 1.062 203 M CA 1.338 56.459 55.300 -0.298 0.000 1.099 203 M CB -1.292 31.023 32.600 -0.474 0.000 1.394 203 M HN 0.523 nan 8.290 nan 0.000 0.426 204 A N 0.097 122.829 122.820 -0.145 0.000 1.930 204 A HA -0.147 4.168 4.320 -0.008 0.000 0.217 204 A C 2.060 179.630 177.584 -0.023 0.000 1.175 204 A CA 1.403 53.386 52.037 -0.090 0.000 0.627 204 A CB -0.506 18.422 19.000 -0.120 0.000 0.815 204 A HN 0.541 nan 8.150 nan 0.000 0.443 205 E N -0.332 119.836 120.200 -0.054 0.000 2.106 205 E HA -0.110 4.236 4.350 -0.008 0.000 0.192 205 E C 1.860 178.439 176.600 -0.036 0.000 0.984 205 E CA 1.055 57.430 56.400 -0.042 0.000 0.806 205 E CB -0.248 29.418 29.700 -0.057 0.000 0.750 205 E HN 0.688 nan 8.360 nan 0.000 0.458 206 I N 0.315 120.858 120.570 -0.045 0.000 2.252 206 I HA -0.280 3.885 4.170 -0.008 0.000 0.245 206 I C 2.384 178.480 176.117 -0.034 0.000 1.102 206 I CA 1.038 62.305 61.300 -0.055 0.000 1.385 206 I CB -0.243 37.720 38.000 -0.063 0.000 1.064 206 I HN 0.124 nan 8.210 nan 0.000 0.414 207 Y N 1.895 122.133 120.300 -0.103 0.000 2.165 207 Y HA -0.326 4.219 4.550 -0.008 0.000 0.286 207 Y C 2.609 178.457 175.900 -0.087 0.000 1.155 207 Y CA 1.912 59.961 58.100 -0.086 0.000 1.164 207 Y CB -0.189 38.224 38.460 -0.078 0.000 0.978 207 Y HN -0.002 nan 8.280 nan 0.000 0.513 208 K N -0.570 119.896 120.400 0.110 0.000 2.152 208 K HA -0.126 4.189 4.320 -0.008 0.000 0.206 208 K C 1.873 178.424 176.600 -0.081 0.000 1.048 208 K CA 1.437 57.743 56.287 0.031 0.000 0.933 208 K CB -0.592 31.917 32.500 0.015 0.000 0.721 208 K HN 0.435 nan 8.250 nan 0.000 0.447 209 G N 0.592 109.321 108.800 -0.119 0.000 3.042 209 G HA2 0.057 4.012 3.960 -0.008 0.000 0.212 209 G HA3 0.057 4.012 3.960 -0.008 0.000 0.212 209 G C -0.068 174.673 174.900 -0.265 0.000 1.166 209 G CA -0.418 44.578 45.100 -0.173 0.000 0.767 209 G HN 0.170 nan 8.290 nan 0.000 0.546 210 L N 1.777 122.818 121.223 -0.302 0.000 2.360 210 L HA 0.426 4.761 4.340 -0.008 0.000 0.276 210 L C -2.087 174.557 176.870 -0.376 0.000 1.121 210 L CA -1.711 52.901 54.840 -0.379 0.000 0.845 210 L CB 1.001 42.811 42.059 -0.415 0.000 1.143 210 L HN -0.155 nan 8.230 nan 0.000 0.452 211 P HA 0.038 nan 4.420 nan 0.000 0.268 211 P C -0.456 176.748 177.300 -0.160 0.000 1.208 211 P CA -0.028 62.857 63.100 -0.357 0.000 0.777 211 P CB 0.519 31.863 31.700 -0.594 0.000 0.875 212 D N 0.443 120.787 120.400 -0.094 0.000 2.352 212 D HA -0.071 4.564 4.640 -0.008 0.000 0.232 212 D C 0.495 176.813 176.300 0.029 0.000 1.055 212 D CA 0.815 54.790 54.000 -0.041 0.000 0.891 212 D CB -0.186 40.594 40.800 -0.033 0.000 0.897 212 D HN 0.432 nan 8.370 nan 0.000 0.529 213 D N -1.686 118.779 120.400 0.108 0.000 2.501 213 D HA -0.012 4.623 4.640 -0.008 0.000 0.224 213 D C 0.016 176.464 176.300 0.246 0.000 1.202 213 D CA -0.446 53.645 54.000 0.152 0.000 0.829 213 D CB -0.454 40.434 40.800 0.147 0.000 1.023 213 D HN -0.016 nan 8.370 nan 0.000 0.499 214 W N 1.128 122.354 121.300 -0.122 0.000 2.736 214 W HA 0.539 5.194 4.660 -0.008 0.000 0.355 214 W C 0.239 176.630 176.519 -0.213 0.000 1.102 214 W CA -0.731 56.516 57.345 -0.162 0.000 1.164 214 W CB 1.462 30.814 29.460 -0.181 0.000 1.422 214 W HN -0.419 nan 8.180 nan 0.000 0.572 215 K N 1.341 121.675 120.400 -0.110 0.000 2.328 215 K HA 0.660 4.975 4.320 -0.008 0.000 0.246 215 K C -1.732 174.605 176.600 -0.439 0.000 0.955 215 K CA -1.294 54.807 56.287 -0.310 0.000 0.817 215 K CB 2.446 34.641 32.500 -0.509 0.000 1.208 215 K HN 0.258 nan 8.250 nan 0.000 0.432 216 L N 2.839 123.856 121.223 -0.343 0.000 2.319 216 L HA 0.502 4.837 4.340 -0.008 0.000 0.281 216 L C -1.746 175.056 176.870 -0.114 0.000 1.005 216 L CA -0.267 54.454 54.840 -0.198 0.000 0.828 216 L CB 0.561 42.622 42.059 0.003 0.000 1.227 216 L HN 0.369 nan 8.230 nan 0.000 0.415 217 F N 2.740 122.736 119.950 0.077 0.000 2.458 217 F HA 0.634 5.157 4.527 -0.007 0.000 0.336 217 F C 0.511 176.359 175.800 0.080 0.000 1.114 217 F CA -0.851 57.183 58.000 0.057 0.000 0.987 217 F CB 1.833 40.834 39.000 0.001 0.000 1.130 217 F HN 0.530 nan 8.300 nan 0.000 0.458 218 S N 1.298 117.181 115.700 0.304 0.000 2.525 218 S HA 0.554 5.020 4.470 -0.008 0.000 0.290 218 S C -0.702 174.023 174.600 0.207 0.000 1.152 218 S CA -0.889 57.469 58.200 0.262 0.000 1.072 218 S CB 2.032 65.409 63.200 0.297 0.000 1.027 218 S HN 0.694 nan 8.310 nan 0.000 0.500 219 E N 2.646 122.968 120.200 0.204 0.000 2.145 219 E HA 0.188 4.533 4.350 -0.008 0.000 0.262 219 E C -0.284 176.449 176.600 0.222 0.000 0.883 219 E CA -0.746 55.728 56.400 0.124 0.000 0.748 219 E CB 0.548 30.310 29.700 0.103 0.000 1.140 219 E HN 0.916 nan 8.360 nan 0.000 0.417 220 H N 3.236 122.407 119.070 0.167 0.000 2.547 220 H HA 0.483 5.034 4.556 -0.008 0.000 0.362 220 H C -0.848 174.595 175.328 0.191 0.000 1.181 220 H CA -0.594 55.532 56.048 0.131 0.000 1.376 220 H CB 1.352 31.158 29.762 0.073 0.000 1.488 220 H HN 0.358 nan 8.280 nan 0.000 0.583 221 K N 2.784 123.290 120.400 0.177 0.000 2.561 221 K HA 0.105 4.421 4.320 -0.008 0.000 0.254 221 K C 0.689 177.263 176.600 -0.044 0.000 0.942 221 K CA -0.626 55.630 56.287 -0.051 0.000 0.818 221 K CB 2.626 35.013 32.500 -0.188 0.000 1.306 221 K HN 0.718 nan 8.250 nan 0.000 0.435 222 M N 3.410 122.982 119.600 -0.047 0.000 2.117 222 M HA -0.088 4.387 4.480 -0.008 0.000 0.262 222 M C -0.494 175.885 176.300 0.130 0.000 1.065 222 M CA 1.624 56.965 55.300 0.068 0.000 1.114 222 M CB 0.142 32.865 32.600 0.205 0.000 1.361 222 M HN 0.609 nan 8.290 nan 0.000 0.408 223 Y N -2.407 117.839 120.300 -0.090 0.000 2.713 223 Y HA 0.522 5.067 4.550 -0.008 0.000 0.335 223 Y C -1.157 174.663 175.900 -0.134 0.000 1.222 223 Y CA -1.685 56.352 58.100 -0.105 0.000 1.061 223 Y CB 0.261 38.717 38.460 -0.006 0.000 1.314 223 Y HN 0.324 nan 8.280 nan 0.000 0.453 224 E N 1.606 121.684 120.200 -0.203 0.000 7.504 224 E HA -0.110 4.235 4.350 -0.008 0.000 0.337 224 E C -2.405 174.076 176.600 -0.199 0.000 0.701 224 E CA 0.455 56.649 56.400 -0.343 0.000 1.302 224 E CB 0.161 29.765 29.700 -0.160 0.000 0.927 224 E HN 0.658 nan 8.360 nan 0.000 0.263 225 P HA -0.017 nan 4.420 nan 0.000 0.233 225 P C 0.216 176.999 177.300 -0.861 0.000 1.167 225 P CA 1.117 63.941 63.100 -0.460 0.000 0.770 225 P CB 0.208 31.816 31.700 -0.154 0.000 0.837 226 A N -0.206 122.264 122.820 -0.583 0.000 2.320 226 A HA 0.407 4.723 4.320 -0.008 0.000 0.287 226 A C -0.028 177.262 177.584 -0.491 0.000 1.181 226 A CA -0.393 51.385 52.037 -0.432 0.000 0.831 226 A CB -0.334 18.551 19.000 -0.193 0.000 1.102 226 A HN -0.040 nan 8.150 nan 0.000 0.513 227 F N 1.168 121.142 119.950 0.040 0.000 2.664 227 F HA 0.184 4.706 4.527 -0.008 0.000 0.303 227 F C 1.004 176.824 175.800 0.035 0.000 1.092 227 F CA 0.161 58.181 58.000 0.032 0.000 1.305 227 F CB -0.083 38.912 39.000 -0.009 0.000 1.054 227 F HN 0.813 nan 8.300 nan 0.000 0.565 228 Y N -0.031 120.296 120.300 0.045 0.000 2.769 228 Y HA 0.349 4.894 4.550 -0.008 0.000 0.266 228 Y C 0.621 176.545 175.900 0.040 0.000 1.091 228 Y CA 0.320 58.443 58.100 0.038 0.000 1.272 228 Y CB 0.190 38.669 38.460 0.032 0.000 1.469 228 Y HN -0.140 nan 8.280 nan 0.000 0.475 229 S N -0.276 115.264 115.700 -0.266 0.000 2.564 229 S HA 0.750 5.215 4.470 -0.008 0.000 0.274 229 S C -1.040 173.460 174.600 -0.167 0.000 1.124 229 S CA -0.436 57.552 58.200 -0.354 0.000 0.869 229 S CB 2.178 65.189 63.200 -0.315 0.000 1.105 229 S HN 0.104 nan 8.310 nan 0.000 0.472 230 T N 2.069 116.493 114.554 -0.217 0.000 2.881 230 T HA 0.415 4.760 4.350 -0.008 0.000 0.290 230 T C 1.181 175.739 174.700 -0.236 0.000 1.000 230 T CA -0.616 61.376 62.100 -0.181 0.000 0.978 230 T CB 1.625 70.401 68.868 -0.153 0.000 0.997 230 T HN 0.521 nan 8.240 nan 0.000 0.443 231 V N 2.845 122.628 119.914 -0.218 0.000 2.233 231 V HA -0.080 4.035 4.120 -0.008 0.000 0.247 231 V C 1.257 177.100 176.094 -0.418 0.000 1.050 231 V CA 1.469 63.600 62.300 -0.281 0.000 1.010 231 V CB -0.226 31.460 31.823 -0.228 0.000 0.637 231 V HN 0.718 nan 8.190 nan 0.000 0.444 232 V N 3.071 122.760 119.914 -0.376 0.000 2.184 232 V HA 0.139 4.254 4.120 -0.008 0.000 0.262 232 V C 1.252 177.257 176.094 -0.148 0.000 1.209 232 V CA -0.021 62.098 62.300 -0.300 0.000 1.070 232 V CB 0.588 32.270 31.823 -0.235 0.000 1.244 232 V HN 0.626 nan 8.190 nan 0.000 0.477 233 Q N 2.108 121.787 119.800 -0.203 0.000 2.269 233 Q HA -0.001 4.335 4.340 -0.008 0.000 0.201 233 Q C 0.140 176.119 176.000 -0.035 0.000 0.946 233 Q CA 1.433 57.160 55.803 -0.126 0.000 0.877 233 Q CB 0.507 29.119 28.738 -0.211 0.000 0.963 233 Q HN 0.786 nan 8.270 nan 0.000 0.472 234 D N -2.018 118.318 120.400 -0.107 0.000 2.759 234 D HA 0.028 4.663 4.640 -0.008 0.000 0.321 234 D C 0.808 176.825 176.300 -0.470 0.000 1.267 234 D CA -0.477 53.420 54.000 -0.172 0.000 0.933 234 D CB -0.929 39.806 40.800 -0.108 0.000 1.431 234 D HN 0.118 nan 8.370 nan 0.000 0.504 235 W N 0.583 121.411 121.300 -0.786 0.000 2.465 235 W HA 0.118 4.774 4.660 -0.007 0.000 0.268 235 W C 1.003 177.393 176.519 -0.214 0.000 1.242 235 W CA 1.092 58.079 57.345 -0.596 0.000 1.248 235 W CB -1.242 28.000 29.460 -0.363 0.000 1.118 235 W HN 0.445 nan 8.180 nan 0.000 0.587 236 G N 1.513 109.739 108.800 -0.956 0.000 2.404 236 G HA2 -0.238 3.718 3.960 -0.008 0.000 0.215 236 G HA3 -0.238 3.718 3.960 -0.008 0.000 0.215 236 G C 1.507 176.165 174.900 -0.403 0.000 1.174 236 G CA 1.955 46.515 45.100 -0.900 0.000 0.780 236 G HN 0.283 nan 8.290 nan 0.000 0.537 237 T N 0.986 115.325 114.554 -0.359 0.000 2.821 237 T HA -0.126 4.219 4.350 -0.008 0.000 0.267 237 T C 2.349 176.993 174.700 -0.092 0.000 1.046 237 T CA 1.236 63.152 62.100 -0.307 0.000 1.139 237 T CB -0.266 68.308 68.868 -0.489 0.000 0.871 237 T HN 0.222 nan 8.240 nan 0.000 0.454 238 N N 0.509 119.179 118.700 -0.051 0.000 2.104 238 N HA -0.119 4.617 4.740 -0.008 0.000 0.190 238 N C 1.577 177.173 175.510 0.142 0.000 1.024 238 N CA 1.178 54.296 53.050 0.112 0.000 0.853 238 N CB -0.453 38.160 38.487 0.210 0.000 1.008 238 N HN 0.484 nan 8.380 nan 0.000 0.424 239 Y N 1.147 121.452 120.300 0.008 0.000 2.181 239 Y HA -0.040 4.506 4.550 -0.007 0.000 0.288 239 Y C 2.141 178.056 175.900 0.026 0.000 1.146 239 Y CA 1.315 59.431 58.100 0.027 0.000 1.164 239 Y CB -0.467 37.955 38.460 -0.064 0.000 0.982 239 Y HN 0.044 nan 8.280 nan 0.000 0.515 240 L N -0.416 120.745 121.223 -0.103 0.000 2.079 240 L HA -0.257 4.078 4.340 -0.008 0.000 0.210 240 L C 2.396 179.235 176.870 -0.052 0.000 1.081 240 L CA 1.537 56.319 54.840 -0.096 0.000 0.752 240 L CB -0.590 41.537 42.059 0.113 0.000 0.896 240 L HN 0.285 nan 8.230 nan 0.000 0.433 241 I N -0.223 120.403 120.570 0.094 0.000 2.133 241 I HA -0.277 3.888 4.170 -0.008 0.000 0.238 241 I C 2.854 178.967 176.117 -0.006 0.000 1.074 241 I CA 1.237 62.611 61.300 0.123 0.000 1.342 241 I CB -0.551 37.630 38.000 0.301 0.000 1.053 241 I HN 0.182 nan 8.210 nan 0.000 0.404 242 A N 0.139 122.951 122.820 -0.012 0.000 1.883 242 A HA -0.319 3.997 4.320 -0.008 0.000 0.217 242 A C 2.246 179.754 177.584 -0.126 0.000 1.186 242 A CA 2.190 54.216 52.037 -0.018 0.000 0.624 242 A CB -0.739 18.292 19.000 0.052 0.000 0.822 242 A HN 0.429 nan 8.150 nan 0.000 0.444 243 Q N -0.568 119.049 119.800 -0.305 0.000 2.084 243 Q HA -0.108 4.227 4.340 -0.008 0.000 0.202 243 Q C 2.085 177.963 176.000 -0.203 0.000 0.978 243 Q CA 2.480 58.098 55.803 -0.308 0.000 0.844 243 Q CB -0.818 27.575 28.738 -0.575 0.000 0.898 243 Q HN 0.607 nan 8.270 nan 0.000 0.426 244 T N 0.609 115.043 114.554 -0.199 0.000 2.777 244 T HA -0.076 4.270 4.350 -0.008 0.000 0.266 244 T C 1.692 176.251 174.700 -0.236 0.000 1.040 244 T CA 1.305 63.296 62.100 -0.182 0.000 1.141 244 T CB -0.223 68.544 68.868 -0.169 0.000 0.868 244 T HN 0.213 nan 8.240 nan 0.000 0.444 245 L N 0.112 121.174 121.223 -0.269 0.000 2.056 245 L HA 0.200 4.536 4.340 -0.008 0.000 0.207 245 L C 1.508 177.904 176.870 -0.791 0.000 1.078 245 L CA 0.879 55.425 54.840 -0.490 0.000 0.749 245 L CB -0.632 41.221 42.059 -0.343 0.000 0.901 245 L HN 0.524 nan 8.230 nan 0.000 0.433 246 G N -2.235 106.319 108.800 -0.410 0.000 2.369 246 G HA2 -0.040 3.916 3.960 -0.008 0.000 0.307 246 G HA3 -0.040 3.916 3.960 -0.008 0.000 0.307 246 G C -2.504 172.430 174.900 0.058 0.000 1.327 246 G CA -0.227 44.734 45.100 -0.231 0.000 0.963 246 G HN -0.200 nan 8.290 nan 0.000 0.590 247 P HA -0.075 nan 4.420 nan 0.000 0.221 247 P C 1.112 178.530 177.300 0.197 0.000 1.145 247 P CA 1.208 64.401 63.100 0.156 0.000 0.795 247 P CB 0.122 31.899 31.700 0.128 0.000 0.775 248 K N -0.627 119.948 120.400 0.290 0.000 2.400 248 K HA 0.224 4.540 4.320 -0.008 0.000 0.194 248 K C 0.996 177.709 176.600 0.189 0.000 1.033 248 K CA -0.027 56.363 56.287 0.171 0.000 1.021 248 K CB 0.219 32.701 32.500 -0.030 0.000 0.808 248 K HN 0.074 nan 8.250 nan 0.000 0.505 249 A N 1.778 124.787 122.820 0.316 0.000 2.290 249 A HA 0.346 4.661 4.320 -0.008 0.000 0.310 249 A C -0.524 177.195 177.584 0.225 0.000 1.202 249 A CA -0.392 51.795 52.037 0.250 0.000 0.837 249 A CB 0.604 19.752 19.000 0.246 0.000 1.139 249 A HN 0.104 nan 8.150 nan 0.000 0.509 250 Q N 0.337 120.318 119.800 0.302 0.000 2.553 250 Q HA 0.474 4.809 4.340 -0.008 0.000 0.293 250 Q C -1.383 174.808 176.000 0.317 0.000 1.038 250 Q CA -0.846 55.150 55.803 0.320 0.000 0.777 250 Q CB 2.179 31.143 28.738 0.376 0.000 1.487 250 Q HN 0.782 nan 8.270 nan 0.000 0.426 251 C N 1.330 120.751 119.300 0.201 0.000 2.365 251 C HA 0.646 5.102 4.460 -0.008 0.000 0.351 251 C C -0.187 174.764 174.990 -0.064 0.000 1.240 251 C CA -0.701 58.406 59.018 0.149 0.000 2.062 251 C CB -0.287 27.587 27.740 0.223 0.000 2.387 251 C HN 0.658 nan 8.230 nan 0.000 0.537 252 L N 3.192 124.344 121.223 -0.117 0.000 2.296 252 L HA 0.694 5.029 4.340 -0.008 0.000 0.286 252 L C -0.760 175.906 176.870 -0.339 0.000 1.023 252 L CA -0.130 54.482 54.840 -0.381 0.000 0.812 252 L CB 1.076 42.868 42.059 -0.444 0.000 1.223 252 L HN 0.563 nan 8.230 nan 0.000 0.421 253 V N 4.324 123.995 119.914 -0.405 0.000 2.350 253 V HA 0.293 4.409 4.120 -0.008 0.000 0.276 253 V C -0.335 175.614 176.094 -0.242 0.000 1.028 253 V CA -0.541 61.617 62.300 -0.235 0.000 0.860 253 V CB 1.200 32.970 31.823 -0.088 0.000 0.990 253 V HN 0.676 nan 8.190 nan 0.000 0.453 254 D N 4.277 124.452 120.400 -0.375 0.000 2.280 254 D HA 0.302 4.938 4.640 -0.008 0.000 0.236 254 D C 1.073 177.266 176.300 -0.177 0.000 1.082 254 D CA -0.397 53.361 54.000 -0.405 0.000 0.834 254 D CB 1.842 42.022 40.800 -1.034 0.000 1.100 254 D HN 0.377 nan 8.370 nan 0.000 0.486 255 L N 2.934 124.170 121.223 0.022 0.000 2.081 255 L HA -0.104 4.232 4.340 -0.008 0.000 0.212 255 L C 2.134 179.135 176.870 0.219 0.000 1.080 255 L CA 1.486 56.434 54.840 0.180 0.000 0.754 255 L CB -0.332 41.831 42.059 0.174 0.000 0.893 255 L HN 0.481 nan 8.230 nan 0.000 0.433 256 G N -2.318 106.539 108.800 0.096 0.000 3.088 256 G HA2 -0.063 3.893 3.960 -0.008 0.000 0.212 256 G HA3 -0.063 3.893 3.960 -0.008 0.000 0.212 256 G C 0.848 175.859 174.900 0.185 0.000 1.173 256 G CA -0.231 44.959 45.100 0.149 0.000 0.779 256 G HN 0.531 nan 8.290 nan 0.000 0.540 257 H N -0.111 118.846 119.070 -0.187 0.000 2.537 257 H HA 0.174 4.725 4.556 -0.008 0.000 0.295 257 H C -0.036 175.045 175.328 -0.412 0.000 1.054 257 H CA -0.451 55.385 56.048 -0.354 0.000 1.156 257 H CB 0.357 29.844 29.762 -0.459 0.000 1.468 257 H HN 0.346 nan 8.280 nan 0.000 0.551 258 H N -0.051 119.142 119.070 0.204 0.000 2.670 258 H HA 0.420 4.971 4.556 -0.007 0.000 0.361 258 H C 0.111 175.546 175.328 0.178 0.000 1.169 258 H CA -0.814 55.353 56.048 0.197 0.000 1.198 258 H CB 1.550 31.414 29.762 0.171 0.000 1.700 258 H HN 0.230 nan 8.280 nan 0.000 0.542 259 A N 2.532 125.523 122.820 0.286 0.000 2.492 259 A HA 0.193 4.508 4.320 -0.008 0.000 0.236 259 A C -2.117 175.576 177.584 0.182 0.000 1.078 259 A CA -0.925 51.240 52.037 0.212 0.000 0.773 259 A CB -0.697 18.395 19.000 0.153 0.000 1.023 259 A HN 0.418 nan 8.150 nan 0.000 0.504 260 P HA 0.058 nan 4.420 nan 0.000 0.264 260 P C 0.023 177.375 177.300 0.087 0.000 1.183 260 P CA 0.591 63.761 63.100 0.116 0.000 0.763 260 P CB 0.217 31.977 31.700 0.100 0.000 0.807 261 N N -1.246 117.496 118.700 0.070 0.000 2.863 261 N HA -0.138 4.597 4.740 -0.008 0.000 0.245 261 N C -0.381 175.151 175.510 0.037 0.000 1.001 261 N CA 1.154 54.231 53.050 0.046 0.000 0.901 261 N CB -2.263 36.248 38.487 0.040 0.000 1.124 261 N HN 0.387 nan 8.380 nan 0.000 0.582 262 T N 1.685 116.273 114.554 0.056 0.000 2.946 262 T HA -0.028 4.318 4.350 -0.008 0.000 0.311 262 T C 0.804 175.483 174.700 -0.036 0.000 1.063 262 T CA -0.034 62.084 62.100 0.030 0.000 1.139 262 T CB 0.591 69.501 68.868 0.070 0.000 0.994 262 T HN 0.145 nan 8.240 nan 0.000 0.547 263 N N 3.054 121.716 118.700 -0.063 0.000 2.521 263 N HA 0.128 4.863 4.740 -0.008 0.000 0.236 263 N C 0.977 176.376 175.510 -0.184 0.000 1.067 263 N CA -0.191 52.798 53.050 -0.102 0.000 0.939 263 N CB 0.043 38.478 38.487 -0.086 0.000 1.201 263 N HN 0.548 nan 8.380 nan 0.000 0.511 264 I N 1.917 122.357 120.570 -0.217 0.000 2.353 264 I HA -0.221 3.944 4.170 -0.008 0.000 0.248 264 I C 2.214 178.187 176.117 -0.242 0.000 1.119 264 I CA 0.727 61.835 61.300 -0.320 0.000 1.417 264 I CB 0.002 37.823 38.000 -0.297 0.000 1.078 264 I HN 0.526 nan 8.210 nan 0.000 0.421 265 E N 1.493 121.585 120.200 -0.181 0.000 2.204 265 E HA -0.299 4.046 4.350 -0.008 0.000 0.195 265 E C 2.097 178.587 176.600 -0.184 0.000 0.990 265 E CA 1.382 57.686 56.400 -0.160 0.000 0.821 265 E CB -0.653 28.947 29.700 -0.166 0.000 0.750 265 E HN 0.578 nan 8.360 nan 0.000 0.477 266 M N 0.763 120.236 119.600 -0.211 0.000 2.200 266 M HA -0.042 4.434 4.480 -0.008 0.000 0.265 266 M C 2.255 178.326 176.300 -0.381 0.000 1.066 266 M CA 1.185 56.345 55.300 -0.234 0.000 1.127 266 M CB -0.027 32.459 32.600 -0.190 0.000 1.379 266 M HN 0.006 nan 8.290 nan 0.000 0.420 267 I N -0.291 119.972 120.570 -0.513 0.000 2.226 267 I HA -0.271 3.895 4.170 -0.008 0.000 0.245 267 I C 2.200 177.974 176.117 -0.571 0.000 1.100 267 I CA 1.028 61.798 61.300 -0.882 0.000 1.374 267 I CB -0.431 37.068 38.000 -0.835 0.000 1.057 267 I HN 0.161 nan 8.210 nan 0.000 0.413 268 V N 1.096 120.832 119.914 -0.297 0.000 2.287 268 V HA -0.322 3.793 4.120 -0.008 0.000 0.248 268 V C 2.731 178.737 176.094 -0.146 0.000 1.053 268 V CA 2.107 64.332 62.300 -0.125 0.000 1.027 268 V CB -1.055 30.799 31.823 0.051 0.000 0.646 268 V HN 0.509 nan 8.190 nan 0.000 0.447 269 A N -0.261 122.456 122.820 -0.171 0.000 1.902 269 A HA -0.194 4.121 4.320 -0.008 0.000 0.217 269 A C 2.361 179.856 177.584 -0.148 0.000 1.181 269 A CA 1.473 53.419 52.037 -0.152 0.000 0.623 269 A CB -0.444 18.475 19.000 -0.135 0.000 0.818 269 A HN 0.410 nan 8.150 nan 0.000 0.443 270 R N -0.405 119.964 120.500 -0.219 0.000 2.081 270 R HA -0.031 4.304 4.340 -0.008 0.000 0.235 270 R C 2.092 178.390 176.300 -0.004 0.000 1.131 270 R CA 1.232 57.250 56.100 -0.137 0.000 0.960 270 R CB -0.985 29.065 30.300 -0.416 0.000 0.856 270 R HN 0.583 nan 8.270 nan 0.000 0.436 271 L N 0.340 121.497 121.223 -0.110 0.000 2.083 271 L HA -0.139 4.197 4.340 -0.008 0.000 0.209 271 L C 2.445 179.341 176.870 0.044 0.000 1.083 271 L CA 1.055 55.923 54.840 0.046 0.000 0.752 271 L CB -0.369 41.696 42.059 0.010 0.000 0.899 271 L HN 0.112 nan 8.230 nan 0.000 0.433 272 I N -0.628 119.889 120.570 -0.089 0.000 2.202 272 I HA -0.326 3.839 4.170 -0.008 0.000 0.242 272 I C 2.699 178.709 176.117 -0.178 0.000 1.091 272 I CA 1.253 62.405 61.300 -0.246 0.000 1.368 272 I CB -0.287 37.437 38.000 -0.459 0.000 1.058 272 I HN 0.363 nan 8.210 nan 0.000 0.410 273 Q N 0.823 120.558 119.800 -0.109 0.000 2.135 273 Q HA -0.204 4.132 4.340 -0.008 0.000 0.204 273 Q C 1.428 177.247 176.000 -0.303 0.000 0.981 273 Q CA 1.843 57.533 55.803 -0.187 0.000 0.856 273 Q CB 0.010 28.666 28.738 -0.136 0.000 0.902 273 Q HN 0.479 nan 8.270 nan 0.000 0.425 274 F N -0.730 119.196 119.950 -0.041 0.000 2.645 274 F HA 0.310 4.832 4.527 -0.008 0.000 0.300 274 F C 1.184 177.050 175.800 0.109 0.000 1.115 274 F CA 0.263 58.283 58.000 0.034 0.000 1.355 274 F CB 0.733 39.728 39.000 -0.008 0.000 1.026 274 F HN 0.180 nan 8.300 nan 0.000 0.536 275 G N 0.880 109.761 108.800 0.135 0.000 2.283 275 G HA2 -0.324 3.631 3.960 -0.008 0.000 0.280 275 G HA3 -0.324 3.631 3.960 -0.008 0.000 0.280 275 G C 0.998 176.021 174.900 0.204 0.000 1.029 275 G CA 0.232 45.411 45.100 0.132 0.000 0.840 275 G HN 0.252 nan 8.290 nan 0.000 0.505 276 K N -0.926 119.620 120.400 0.243 0.000 2.478 276 K HA 0.269 4.584 4.320 -0.008 0.000 0.205 276 K C 0.517 177.227 176.600 0.182 0.000 1.033 276 K CA -0.547 55.895 56.287 0.257 0.000 1.091 276 K CB 0.638 33.367 32.500 0.382 0.000 0.844 276 K HN 0.402 nan 8.250 nan 0.000 0.507 277 L N 1.119 122.417 121.223 0.125 0.000 2.334 277 L HA 0.305 4.640 4.340 -0.008 0.000 0.286 277 L C 1.113 177.965 176.870 -0.030 0.000 1.108 277 L CA 0.227 55.073 54.840 0.010 0.000 0.875 277 L CB 0.734 42.809 42.059 0.027 0.000 1.246 277 L HN 0.201 nan 8.230 nan 0.000 0.439 278 G N 3.080 111.780 108.800 -0.168 0.000 2.396 278 G HA2 0.408 4.364 3.960 -0.008 0.000 0.214 278 G HA3 0.408 4.364 3.960 -0.008 0.000 0.214 278 G C 0.544 174.971 174.900 -0.788 0.000 1.166 278 G CA 0.672 45.562 45.100 -0.349 0.000 0.793 278 G HN 0.993 nan 8.290 nan 0.000 0.533 279 G N -1.921 106.338 108.800 -0.902 0.000 2.340 279 G HA2 0.472 4.428 3.960 -0.008 0.000 0.299 279 G HA3 0.472 4.428 3.960 -0.008 0.000 0.299 279 G C -1.870 172.450 174.900 -0.966 0.000 1.291 279 G CA -1.020 43.566 45.100 -0.856 0.000 0.841 279 G HN 0.066 nan 8.290 nan 0.000 0.500 280 F N -0.506 119.164 119.950 -0.467 0.000 2.593 280 F HA 0.623 5.146 4.527 -0.008 0.000 0.320 280 F C 0.124 175.692 175.800 -0.387 0.000 1.060 280 F CA -0.608 57.051 58.000 -0.567 0.000 0.940 280 F CB 2.552 40.912 39.000 -1.066 0.000 1.268 280 F HN 0.359 nan 8.300 nan 0.000 0.475 281 H N 1.798 120.679 119.070 -0.315 0.000 2.792 281 H HA 0.338 4.889 4.556 -0.008 0.000 0.298 281 H C -1.235 173.983 175.328 -0.185 0.000 1.042 281 H CA -0.743 55.192 56.048 -0.187 0.000 1.300 281 H CB 0.963 30.626 29.762 -0.165 0.000 1.431 281 H HN 0.326 nan 8.280 nan 0.000 0.496 282 F N 3.144 123.213 119.950 0.199 0.000 2.384 282 F HA 0.186 4.708 4.527 -0.008 0.000 0.338 282 F C 0.560 176.414 175.800 0.090 0.000 1.103 282 F CA -0.287 57.795 58.000 0.137 0.000 1.157 282 F CB 0.979 40.068 39.000 0.148 0.000 1.167 282 F HN 0.700 nan 8.300 nan 0.000 0.529 283 N N -0.651 118.228 118.700 0.299 0.000 3.836 283 N HA 0.285 5.020 4.740 -0.008 0.000 0.229 283 N C -2.262 173.346 175.510 0.163 0.000 1.375 283 N CA -0.986 52.173 53.050 0.182 0.000 0.838 283 N CB 0.945 39.503 38.487 0.118 0.000 1.447 283 N HN 0.312 nan 8.380 nan 0.000 0.458 284 D N -1.381 119.094 120.400 0.124 0.000 2.477 284 D HA 0.811 5.446 4.640 -0.008 0.000 0.234 284 D C -1.155 175.200 176.300 0.092 0.000 1.048 284 D CA -0.073 53.991 54.000 0.108 0.000 0.959 284 D CB 2.078 42.935 40.800 0.094 0.000 1.408 284 D HN 0.792 nan 8.370 nan 0.000 0.496 285 S N -0.118 115.627 115.700 0.075 0.000 2.587 285 S HA 0.414 4.880 4.470 -0.008 0.000 0.269 285 S C -0.051 174.546 174.600 -0.006 0.000 1.154 285 S CA -0.770 57.468 58.200 0.063 0.000 0.824 285 S CB 2.532 65.787 63.200 0.092 0.000 1.118 285 S HN 0.477 nan 8.310 nan 0.000 0.462 286 K N -0.893 119.453 120.400 -0.090 0.000 2.550 286 K HA 0.330 4.646 4.320 -0.008 0.000 0.205 286 K C 0.122 176.431 176.600 -0.486 0.000 1.429 286 K CA -0.000 56.076 56.287 -0.351 0.000 0.997 286 K CB 0.162 32.307 32.500 -0.592 0.000 1.328 286 K HN 0.664 nan 8.250 nan 0.000 0.546 287 Y N -0.628 119.733 120.300 0.103 0.000 2.583 287 Y HA 0.404 4.950 4.550 -0.007 0.000 0.270 287 Y C 1.525 177.520 175.900 0.158 0.000 1.113 287 Y CA 0.383 58.553 58.100 0.117 0.000 1.307 287 Y CB 0.108 38.633 38.460 0.108 0.000 1.369 287 Y HN 0.098 nan 8.280 nan 0.000 0.506 288 G N -1.002 107.996 108.800 0.330 0.000 3.340 288 G HA2 0.172 4.128 3.960 -0.008 0.000 0.176 288 G HA3 0.172 4.128 3.960 -0.008 0.000 0.176 288 G C -1.194 173.792 174.900 0.142 0.000 1.103 288 G CA -0.200 45.065 45.100 0.274 0.000 0.779 288 G HN -0.013 nan 8.290 nan 0.000 0.673 289 D N 0.684 121.107 120.400 0.038 0.000 2.741 289 D HA 0.235 4.870 4.640 -0.008 0.000 0.233 289 D C 0.489 176.823 176.300 0.057 0.000 1.160 289 D CA -0.372 53.641 54.000 0.022 0.000 1.003 289 D CB -0.008 40.724 40.800 -0.114 0.000 1.064 289 D HN 0.130 nan 8.370 nan 0.000 0.503 290 D N 0.869 121.332 120.400 0.105 0.000 2.263 290 D HA -0.136 4.500 4.640 -0.008 0.000 0.208 290 D C 0.260 176.609 176.300 0.080 0.000 0.971 290 D CA 0.475 54.544 54.000 0.116 0.000 0.867 290 D CB -0.011 40.881 40.800 0.154 0.000 0.929 290 D HN 0.407 nan 8.370 nan 0.000 0.492 291 D N -0.033 120.407 120.400 0.067 0.000 2.708 291 D HA -0.178 4.457 4.640 -0.008 0.000 0.236 291 D C 0.016 176.335 176.300 0.031 0.000 1.146 291 D CA 0.388 54.414 54.000 0.043 0.000 0.662 291 D CB -1.218 39.594 40.800 0.020 0.000 1.059 291 D HN 0.329 nan 8.370 nan 0.000 0.428 292 L N -0.007 121.257 121.223 0.067 0.000 2.454 292 L HA 0.232 4.567 4.340 -0.008 0.000 0.256 292 L C 0.943 177.873 176.870 0.100 0.000 1.136 292 L CA -0.718 54.170 54.840 0.081 0.000 0.804 292 L CB 0.425 42.540 42.059 0.093 0.000 1.181 292 L HN -0.192 nan 8.230 nan 0.000 0.469 293 D N 1.372 121.847 120.400 0.125 0.000 2.531 293 D HA 0.181 4.816 4.640 -0.008 0.000 0.239 293 D C 0.158 176.522 176.300 0.106 0.000 1.144 293 D CA 0.303 54.383 54.000 0.134 0.000 0.869 293 D CB 0.611 41.481 40.800 0.116 0.000 1.160 293 D HN 0.578 nan 8.370 nan 0.000 0.484 294 A N 2.360 125.246 122.820 0.110 0.000 2.567 294 A HA 0.426 4.741 4.320 -0.008 0.000 0.240 294 A C 1.685 179.310 177.584 0.070 0.000 1.053 294 A CA 0.434 52.531 52.037 0.101 0.000 0.755 294 A CB -0.310 18.744 19.000 0.090 0.000 0.978 294 A HN 0.996 nan 8.150 nan 0.000 0.507 295 G N 0.987 109.835 108.800 0.081 0.000 2.189 295 G HA2 -0.081 3.874 3.960 -0.008 0.000 0.267 295 G HA3 -0.081 3.874 3.960 -0.008 0.000 0.267 295 G C 1.122 176.065 174.900 0.072 0.000 0.975 295 G CA 1.156 46.303 45.100 0.078 0.000 0.644 295 G HN 2.058 nan 8.290 nan 0.000 0.537 296 A N -0.585 122.276 122.820 0.067 0.000 2.119 296 A HA 0.440 4.755 4.320 -0.008 0.000 0.217 296 A C 2.180 179.799 177.584 0.057 0.000 1.153 296 A CA 1.849 53.921 52.037 0.059 0.000 0.692 296 A CB -0.145 18.894 19.000 0.064 0.000 0.799 296 A HN 0.519 nan 8.150 nan 0.000 0.458 297 I N -1.448 119.158 120.570 0.060 0.000 3.366 297 I HA 0.138 4.303 4.170 -0.008 0.000 0.267 297 I C 0.227 176.375 176.117 0.052 0.000 1.149 297 I CA 0.726 62.053 61.300 0.045 0.000 1.436 297 I CB -0.787 37.230 38.000 0.028 0.000 1.379 297 I HN 0.227 nan 8.210 nan 0.000 0.460 298 E N 2.576 122.816 120.200 0.067 0.000 2.873 298 E HA 0.197 4.542 4.350 -0.008 0.000 0.232 298 E C -1.839 174.831 176.600 0.117 0.000 1.123 298 E CA -1.410 55.040 56.400 0.083 0.000 0.809 298 E CB 1.695 31.433 29.700 0.063 0.000 1.366 298 E HN 0.143 nan 8.360 nan 0.000 0.400 299 P HA -0.199 nan 4.420 nan 0.000 0.221 299 P C 1.139 178.600 177.300 0.268 0.000 1.150 299 P CA 0.881 64.110 63.100 0.215 0.000 0.800 299 P CB 0.247 32.092 31.700 0.241 0.000 0.787 300 Y N 1.986 122.266 120.300 -0.034 0.000 2.242 300 Y HA -0.082 4.464 4.550 -0.006 0.000 0.291 300 Y C 2.814 178.668 175.900 -0.077 0.000 1.137 300 Y CA 0.982 58.873 58.100 -0.348 0.000 1.181 300 Y CB -0.839 37.350 38.460 -0.452 0.000 0.989 300 Y HN -0.203 nan 8.280 nan 0.000 0.527 301 R N -0.333 120.159 120.500 -0.013 0.000 2.081 301 R HA -0.181 4.154 4.340 -0.008 0.000 0.235 301 R C 2.152 178.434 176.300 -0.029 0.000 1.131 301 R CA 1.687 57.741 56.100 -0.077 0.000 0.960 301 R CB -0.648 29.647 30.300 -0.008 0.000 0.856 301 R HN 0.400 nan 8.270 nan 0.000 0.436 302 L N 0.471 121.738 121.223 0.073 0.000 2.046 302 L HA -0.111 4.224 4.340 -0.008 0.000 0.208 302 L C 2.017 178.996 176.870 0.183 0.000 1.077 302 L CA 1.663 56.582 54.840 0.130 0.000 0.747 302 L CB -0.747 41.400 42.059 0.146 0.000 0.896 302 L HN 0.275 nan 8.230 nan 0.000 0.432 303 F N -0.382 119.590 119.950 0.036 0.000 2.134 303 F HA -0.203 4.320 4.527 -0.008 0.000 0.299 303 F C 1.994 177.766 175.800 -0.047 0.000 1.097 303 F CA 1.716 59.744 58.000 0.047 0.000 1.264 303 F CB -0.375 38.671 39.000 0.077 0.000 1.001 303 F HN 0.044 nan 8.300 nan 0.000 0.479 304 L N -0.570 120.435 121.223 -0.364 0.000 2.201 304 L HA -0.181 4.155 4.340 -0.008 0.000 0.212 304 L C 2.349 179.019 176.870 -0.335 0.000 1.105 304 L CA 0.635 55.183 54.840 -0.488 0.000 0.775 304 L CB -0.713 41.082 42.059 -0.440 0.000 0.913 304 L HN 0.081 nan 8.230 nan 0.000 0.440 305 V N -0.792 118.988 119.914 -0.224 0.000 2.323 305 V HA -0.247 3.868 4.120 -0.008 0.000 0.244 305 V C 2.154 178.079 176.094 -0.282 0.000 1.041 305 V CA 1.734 63.901 62.300 -0.223 0.000 1.025 305 V CB -0.454 31.235 31.823 -0.223 0.000 0.656 305 V HN 0.230 nan 8.190 nan 0.000 0.451 306 F N 0.817 120.630 119.950 -0.228 0.000 2.365 306 F HA -0.108 4.413 4.527 -0.009 0.000 0.300 306 F C 2.248 177.919 175.800 -0.215 0.000 1.090 306 F CA 1.612 59.507 58.000 -0.175 0.000 1.408 306 F CB -0.539 38.354 39.000 -0.180 0.000 1.060 306 F HN 0.247 nan 8.300 nan 0.000 0.534 307 N N 0.289 118.825 118.700 -0.274 0.000 2.244 307 N HA -0.174 4.561 4.740 -0.008 0.000 0.183 307 N C 1.702 177.128 175.510 -0.139 0.000 1.016 307 N CA 1.334 54.193 53.050 -0.319 0.000 0.866 307 N CB -0.081 38.078 38.487 -0.547 0.000 0.980 307 N HN 0.065 nan 8.380 nan 0.000 0.430 308 E N 0.219 120.346 120.200 -0.122 0.000 2.107 308 E HA -0.047 4.298 4.350 -0.008 0.000 0.191 308 E C 2.060 178.678 176.600 0.029 0.000 0.982 308 E CA 0.441 56.804 56.400 -0.061 0.000 0.809 308 E CB -0.219 29.438 29.700 -0.071 0.000 0.756 308 E HN 0.477 nan 8.360 nan 0.000 0.459 309 L N 0.241 121.523 121.223 0.099 0.000 2.056 309 L HA -0.134 4.201 4.340 -0.008 0.000 0.207 309 L C 2.499 179.539 176.870 0.282 0.000 1.078 309 L CA 0.785 55.801 54.840 0.294 0.000 0.749 309 L CB -0.535 41.705 42.059 0.301 0.000 0.901 309 L HN -0.016 nan 8.230 nan 0.000 0.433 310 V N 0.049 120.081 119.914 0.196 0.000 2.358 310 V HA -0.294 3.822 4.120 -0.008 0.000 0.246 310 V C 2.183 178.333 176.094 0.093 0.000 1.047 310 V CA 2.082 64.475 62.300 0.155 0.000 1.035 310 V CB -0.482 31.388 31.823 0.078 0.000 0.658 310 V HN 0.475 nan 8.190 nan 0.000 0.452 311 D N 0.379 120.806 120.400 0.044 0.000 2.149 311 D HA -0.162 4.474 4.640 -0.008 0.000 0.198 311 D C 2.109 178.418 176.300 0.014 0.000 0.990 311 D CA 1.476 55.484 54.000 0.013 0.000 0.839 311 D CB -0.122 40.666 40.800 -0.021 0.000 0.948 311 D HN 0.370 nan 8.370 nan 0.000 0.460 312 A N 0.427 123.260 122.820 0.021 0.000 1.883 312 A HA -0.250 4.065 4.320 -0.008 0.000 0.217 312 A C 2.190 179.799 177.584 0.041 0.000 1.186 312 A CA 1.972 53.992 52.037 -0.028 0.000 0.624 312 A CB -0.880 18.047 19.000 -0.122 0.000 0.822 312 A HN 0.462 nan 8.150 nan 0.000 0.444 313 E N -0.197 120.080 120.200 0.129 0.000 2.051 313 E HA -0.124 4.221 4.350 -0.008 0.000 0.192 313 E C 2.135 178.776 176.600 0.068 0.000 0.991 313 E CA 1.088 57.563 56.400 0.125 0.000 0.799 313 E CB -0.297 29.498 29.700 0.158 0.000 0.748 313 E HN 0.517 nan 8.360 nan 0.000 0.449 314 A N 1.290 124.142 122.820 0.053 0.000 1.978 314 A HA -0.165 4.150 4.320 -0.008 0.000 0.220 314 A C 2.122 179.714 177.584 0.012 0.000 1.170 314 A CA 1.352 53.407 52.037 0.029 0.000 0.636 314 A CB -0.458 18.554 19.000 0.021 0.000 0.810 314 A HN 0.199 nan 8.150 nan 0.000 0.448 315 R N -1.567 118.934 120.500 0.001 0.000 2.276 315 R HA 0.109 4.444 4.340 -0.008 0.000 0.203 315 R C 1.197 177.489 176.300 -0.013 0.000 1.017 315 R CA 0.607 56.697 56.100 -0.016 0.000 1.010 315 R CB -0.171 30.106 30.300 -0.039 0.000 0.900 315 R HN 0.756 nan 8.270 nan 0.000 0.469 316 G N 0.938 109.739 108.800 0.002 0.000 2.140 316 G HA2 -0.218 3.737 3.960 -0.008 0.000 0.211 316 G HA3 -0.218 3.737 3.960 -0.008 0.000 0.211 316 G C 0.074 174.974 174.900 0.001 0.000 1.013 316 G CA -0.176 44.929 45.100 0.008 0.000 0.705 316 G HN 0.110 nan 8.290 nan 0.000 0.508 317 V N 1.353 121.262 119.914 -0.009 0.000 2.585 317 V HA 0.352 4.467 4.120 -0.008 0.000 0.296 317 V C 0.632 176.740 176.094 0.023 0.000 1.035 317 V CA 0.041 62.324 62.300 -0.029 0.000 1.084 317 V CB 1.247 33.003 31.823 -0.110 0.000 0.953 317 V HN 0.280 nan 8.190 nan 0.000 0.483 318 K N 2.716 123.129 120.400 0.022 0.000 2.156 318 K HA 0.555 4.870 4.320 -0.008 0.000 0.250 318 K C 1.030 177.669 176.600 0.065 0.000 0.955 318 K CA 0.023 56.337 56.287 0.045 0.000 0.855 318 K CB 1.360 33.886 32.500 0.042 0.000 1.101 318 K HN 0.973 nan 8.250 nan 0.000 0.434 319 G N 1.284 110.123 108.800 0.065 0.000 2.203 319 G HA2 -0.285 3.671 3.960 -0.008 0.000 0.263 319 G HA3 -0.285 3.671 3.960 -0.008 0.000 0.263 319 G C -0.371 174.578 174.900 0.082 0.000 1.012 319 G CA 0.246 45.407 45.100 0.103 0.000 0.749 319 G HN 0.434 nan 8.290 nan 0.000 0.512 320 F N 2.757 122.545 119.950 -0.270 0.000 2.335 320 F HA 0.593 5.115 4.527 -0.008 0.000 0.365 320 F C 0.158 175.674 175.800 -0.472 0.000 1.122 320 F CA -1.741 56.113 58.000 -0.243 0.000 1.151 320 F CB 0.440 39.360 39.000 -0.133 0.000 1.282 320 F HN 0.205 nan 8.300 nan 0.000 0.513 321 H N 6.757 125.657 119.070 -0.283 0.000 2.488 321 H HA 0.229 4.780 4.556 -0.008 0.000 0.237 321 H C -2.412 172.689 175.328 -0.379 0.000 1.395 321 H CA -1.372 54.479 56.048 -0.327 0.000 1.491 321 H CB 0.469 30.167 29.762 -0.106 0.000 1.567 321 H HN 0.450 nan 8.280 nan 0.000 0.508 322 P HA 0.168 nan 4.420 nan 0.000 0.269 322 P C -0.009 177.019 177.300 -0.453 0.000 1.209 322 P CA -0.352 62.467 63.100 -0.469 0.000 0.776 322 P CB 1.264 32.672 31.700 -0.487 0.000 0.876 323 A N 3.134 125.736 122.820 -0.364 0.000 2.366 323 A HA 0.267 4.582 4.320 -0.008 0.000 0.272 323 A C -0.340 177.096 177.584 -0.246 0.000 1.135 323 A CA -0.327 51.570 52.037 -0.232 0.000 0.804 323 A CB -0.489 18.448 19.000 -0.105 0.000 1.064 323 A HN 0.660 nan 8.150 nan 0.000 0.499 324 H N 1.488 120.620 119.070 0.103 0.000 2.504 324 H HA 0.592 5.143 4.556 -0.008 0.000 0.322 324 H C -0.295 175.165 175.328 0.221 0.000 1.055 324 H CA 0.015 56.218 56.048 0.258 0.000 1.231 324 H CB 1.218 31.163 29.762 0.306 0.000 1.417 324 H HN 0.686 nan 8.280 nan 0.000 0.472 325 M N 3.007 122.817 119.600 0.350 0.000 2.501 325 M HA 0.415 4.891 4.480 -0.008 0.000 0.293 325 M C -0.969 175.485 176.300 0.257 0.000 1.192 325 M CA -0.543 54.904 55.300 0.244 0.000 0.886 325 M CB 2.812 35.525 32.600 0.188 0.000 1.710 325 M HN 0.379 nan 8.290 nan 0.000 0.457 326 I N 1.397 122.052 120.570 0.142 0.000 2.353 326 I HA 0.287 4.452 4.170 -0.008 0.000 0.293 326 I C -0.725 175.341 176.117 -0.085 0.000 0.992 326 I CA -0.165 61.208 61.300 0.121 0.000 1.268 326 I CB 1.163 39.219 38.000 0.094 0.000 1.387 326 I HN 0.573 nan 8.210 nan 0.000 0.478 327 D N 7.031 127.406 120.400 -0.043 0.000 2.389 327 D HA 0.374 5.009 4.640 -0.008 0.000 0.256 327 D C -0.976 175.359 176.300 0.059 0.000 1.239 327 D CA -0.208 53.775 54.000 -0.028 0.000 0.925 327 D CB 0.822 41.542 40.800 -0.133 0.000 1.145 327 D HN 0.482 nan 8.370 nan 0.000 0.542 328 Q N 1.618 121.422 119.800 0.006 0.000 2.501 328 Q HA 0.630 4.965 4.340 -0.008 0.000 0.288 328 Q C -0.896 174.952 176.000 -0.254 0.000 1.051 328 Q CA -1.000 54.750 55.803 -0.088 0.000 0.788 328 Q CB 2.781 31.472 28.738 -0.079 0.000 1.469 328 Q HN 0.336 nan 8.270 nan 0.000 0.416 329 L N 1.320 122.321 121.223 -0.370 0.000 2.410 329 L HA 0.498 4.834 4.340 -0.008 0.000 0.270 329 L C -1.321 175.241 176.870 -0.513 0.000 0.983 329 L CA -0.711 53.921 54.840 -0.346 0.000 0.822 329 L CB 1.685 43.705 42.059 -0.065 0.000 1.285 329 L HN 0.666 nan 8.230 nan 0.000 0.409 330 H N 2.243 121.355 119.070 0.070 0.000 2.691 330 H HA 0.289 4.840 4.556 -0.008 0.000 0.281 330 H C 0.119 175.496 175.328 0.081 0.000 1.121 330 H CA -0.650 55.437 56.048 0.065 0.000 1.254 330 H CB 0.570 30.357 29.762 0.042 0.000 1.390 330 H HN 0.423 nan 8.280 nan 0.000 0.491 331 N N 1.781 120.570 118.700 0.148 0.000 2.415 331 N HA -0.054 4.682 4.740 -0.008 0.000 0.176 331 N C 1.016 176.634 175.510 0.181 0.000 1.042 331 N CA 0.731 53.879 53.050 0.163 0.000 0.902 331 N CB 0.856 39.438 38.487 0.159 0.000 0.986 331 N HN 0.495 nan 8.380 nan 0.000 0.447 332 V N -2.415 117.588 119.914 0.149 0.000 3.111 332 V HA 0.437 4.553 4.120 -0.008 0.000 0.343 332 V C 0.018 176.169 176.094 0.094 0.000 1.417 332 V CA -0.278 62.088 62.300 0.110 0.000 1.142 332 V CB -0.154 31.716 31.823 0.079 0.000 1.114 332 V HN 0.146 nan 8.190 nan 0.000 0.520 333 T N -3.785 110.838 114.554 0.114 0.000 2.812 333 T HA 0.462 4.807 4.350 -0.008 0.000 0.294 333 T C -1.240 173.507 174.700 0.078 0.000 1.159 333 T CA -0.319 61.832 62.100 0.085 0.000 1.008 333 T CB 2.089 70.999 68.868 0.071 0.000 1.289 333 T HN 0.153 nan 8.240 nan 0.000 0.514 334 D N 1.437 121.868 120.400 0.052 0.000 2.346 334 D HA 0.245 4.881 4.640 -0.008 0.000 0.260 334 D C -1.489 174.777 176.300 -0.055 0.000 1.252 334 D CA -1.908 52.123 54.000 0.051 0.000 0.895 334 D CB 1.321 42.187 40.800 0.110 0.000 1.097 334 D HN 0.111 nan 8.370 nan 0.000 0.489 335 P HA -0.191 nan 4.420 nan 0.000 0.217 335 P C 1.662 178.748 177.300 -0.357 0.000 1.158 335 P CA 1.202 64.170 63.100 -0.220 0.000 0.887 335 P CB 0.222 31.922 31.700 -0.001 0.000 0.792 336 I N -0.665 119.759 120.570 -0.242 0.000 2.226 336 I HA -0.249 3.916 4.170 -0.008 0.000 0.245 336 I C 2.292 178.130 176.117 -0.464 0.000 1.100 336 I CA 1.597 62.681 61.300 -0.361 0.000 1.374 336 I CB -0.723 37.012 38.000 -0.442 0.000 1.057 336 I HN 0.043 nan 8.210 nan 0.000 0.413 337 E N 0.478 120.412 120.200 -0.443 0.000 2.077 337 E HA -0.169 4.176 4.350 -0.008 0.000 0.193 337 E C 2.359 178.819 176.600 -0.233 0.000 0.989 337 E CA 1.508 57.714 56.400 -0.324 0.000 0.800 337 E CB -0.126 29.480 29.700 -0.156 0.000 0.746 337 E HN 0.356 nan 8.360 nan 0.000 0.452 338 S N 1.040 116.580 115.700 -0.266 0.000 2.368 338 S HA -0.091 4.374 4.470 -0.008 0.000 0.225 338 S C 2.036 176.498 174.600 -0.229 0.000 1.030 338 S CA 0.770 58.830 58.200 -0.234 0.000 0.999 338 S CB -0.148 62.866 63.200 -0.311 0.000 0.844 338 S HN 0.178 nan 8.310 nan 0.000 0.459 339 L N 0.776 121.790 121.223 -0.347 0.000 2.141 339 L HA -0.062 4.274 4.340 -0.008 0.000 0.209 339 L C 2.137 178.926 176.870 -0.136 0.000 1.094 339 L CA 0.878 55.602 54.840 -0.195 0.000 0.763 339 L CB -0.486 41.450 42.059 -0.206 0.000 0.908 339 L HN 0.313 nan 8.230 nan 0.000 0.437 340 I N 0.036 120.500 120.570 -0.176 0.000 2.142 340 I HA -0.305 3.861 4.170 -0.008 0.000 0.240 340 I C 2.114 178.180 176.117 -0.085 0.000 1.078 340 I CA 1.327 62.545 61.300 -0.137 0.000 1.343 340 I CB -0.295 37.599 38.000 -0.178 0.000 1.046 340 I HN 0.332 nan 8.210 nan 0.000 0.405 341 N N 0.335 118.986 118.700 -0.082 0.000 2.309 341 N HA -0.099 4.636 4.740 -0.008 0.000 0.182 341 N C 1.946 177.437 175.510 -0.032 0.000 1.018 341 N CA 1.013 54.034 53.050 -0.048 0.000 0.876 341 N CB -0.176 38.288 38.487 -0.038 0.000 0.972 341 N HN 0.196 nan 8.380 nan 0.000 0.434 342 S N 0.576 116.262 115.700 -0.024 0.000 2.357 342 S HA 0.003 4.468 4.470 -0.008 0.000 0.221 342 S C 2.087 176.681 174.600 -0.011 0.000 1.031 342 S CA 0.946 59.149 58.200 0.005 0.000 0.982 342 S CB -0.272 62.958 63.200 0.050 0.000 0.853 342 S HN 0.475 nan 8.310 nan 0.000 0.458 343 A N 2.337 125.150 122.820 -0.011 0.000 1.908 343 A HA -0.198 4.117 4.320 -0.008 0.000 0.218 343 A C 1.841 179.413 177.584 -0.020 0.000 1.181 343 A CA 1.840 53.879 52.037 0.003 0.000 0.627 343 A CB -0.934 18.070 19.000 0.006 0.000 0.818 343 A HN 0.641 nan 8.150 nan 0.000 0.445 344 N N -0.939 117.742 118.700 -0.033 0.000 2.120 344 N HA -0.178 4.558 4.740 -0.008 0.000 0.188 344 N C 1.838 177.299 175.510 -0.081 0.000 1.024 344 N CA 1.252 54.274 53.050 -0.046 0.000 0.852 344 N CB -0.141 38.323 38.487 -0.039 0.000 1.003 344 N HN 0.569 nan 8.380 nan 0.000 0.424 345 E N 1.412 121.567 120.200 -0.076 0.000 2.110 345 E HA -0.074 4.271 4.350 -0.008 0.000 0.193 345 E C 1.722 178.217 176.600 -0.176 0.000 0.988 345 E CA 0.921 57.267 56.400 -0.090 0.000 0.804 345 E CB -0.096 29.578 29.700 -0.043 0.000 0.745 345 E HN 0.347 nan 8.360 nan 0.000 0.458 346 I N -0.076 120.361 120.570 -0.222 0.000 2.252 346 I HA -0.231 3.934 4.170 -0.008 0.000 0.245 346 I C 2.523 178.243 176.117 -0.662 0.000 1.102 346 I CA 1.019 62.060 61.300 -0.430 0.000 1.385 346 I CB -0.235 37.559 38.000 -0.343 0.000 1.064 346 I HN 0.051 nan 8.210 nan 0.000 0.414 347 R N 0.223 120.482 120.500 -0.402 0.000 2.115 347 R HA -0.129 4.207 4.340 -0.008 0.000 0.230 347 R C 2.442 178.536 176.300 -0.343 0.000 1.111 347 R CA 0.924 56.783 56.100 -0.401 0.000 0.976 347 R CB -0.252 29.971 30.300 -0.128 0.000 0.870 347 R HN 0.306 nan 8.270 nan 0.000 0.445 348 R N 0.516 120.861 120.500 -0.259 0.000 2.073 348 R HA -0.122 4.213 4.340 -0.008 0.000 0.234 348 R C 2.087 178.266 176.300 -0.201 0.000 1.134 348 R CA 1.627 57.614 56.100 -0.188 0.000 0.952 348 R CB -0.201 30.023 30.300 -0.127 0.000 0.850 348 R HN 0.192 nan 8.270 nan 0.000 0.433 349 A N -0.009 122.651 122.820 -0.266 0.000 1.898 349 A HA -0.211 4.105 4.320 -0.008 0.000 0.216 349 A C 1.992 179.361 177.584 -0.359 0.000 1.181 349 A CA 1.268 53.210 52.037 -0.159 0.000 0.620 349 A CB -0.841 18.078 19.000 -0.135 0.000 0.819 349 A HN 0.610 nan 8.150 nan 0.000 0.442 350 Y N 0.831 120.489 120.300 -1.071 0.000 2.145 350 Y HA -0.110 4.435 4.550 -0.008 0.000 0.286 350 Y C 2.636 178.269 175.900 -0.445 0.000 1.145 350 Y CA 1.234 58.708 58.100 -1.043 0.000 1.148 350 Y CB -0.778 36.748 38.460 -1.556 0.000 0.981 350 Y HN 0.301 nan 8.280 nan 0.000 0.507 351 A N 0.337 122.875 122.820 -0.469 0.000 1.883 351 A HA -0.292 4.023 4.320 -0.008 0.000 0.217 351 A C 2.126 179.568 177.584 -0.237 0.000 1.186 351 A CA 2.184 53.996 52.037 -0.374 0.000 0.624 351 A CB -0.887 17.985 19.000 -0.213 0.000 0.822 351 A HN 0.692 nan 8.150 nan 0.000 0.444 352 Q N -0.760 118.980 119.800 -0.100 0.000 2.124 352 Q HA -0.061 4.275 4.340 -0.008 0.000 0.202 352 Q C 2.375 178.518 176.000 0.239 0.000 0.977 352 Q CA 1.281 57.121 55.803 0.060 0.000 0.850 352 Q CB -0.406 28.397 28.738 0.107 0.000 0.901 352 Q HN 0.695 nan 8.270 nan 0.000 0.429 353 A N 0.894 123.819 122.820 0.175 0.000 1.933 353 A HA -0.149 4.166 4.320 -0.008 0.000 0.218 353 A C 1.997 179.553 177.584 -0.046 0.000 1.175 353 A CA 1.048 53.117 52.037 0.054 0.000 0.628 353 A CB -0.589 18.359 19.000 -0.087 0.000 0.814 353 A HN 0.308 nan 8.150 nan 0.000 0.444 354 L N -0.634 120.468 121.223 -0.201 0.000 2.275 354 L HA -0.076 4.260 4.340 -0.008 0.000 0.215 354 L C 2.012 178.828 176.870 -0.091 0.000 1.119 354 L CA 0.511 55.227 54.840 -0.206 0.000 0.790 354 L CB -0.358 41.485 42.059 -0.360 0.000 0.919 354 L HN 0.384 nan 8.230 nan 0.000 0.443 355 L N -0.810 120.386 121.223 -0.045 0.000 2.492 355 L HA 0.023 4.358 4.340 -0.008 0.000 0.223 355 L C 0.811 177.699 176.870 0.030 0.000 1.132 355 L CA -0.241 54.589 54.840 -0.016 0.000 0.850 355 L CB -0.150 41.894 42.059 -0.024 0.000 0.966 355 L HN -0.041 nan 8.230 nan 0.000 0.454 356 V N 1.416 121.374 119.914 0.074 0.000 2.557 356 V HA -0.130 3.985 4.120 -0.008 0.000 0.301 356 V C 0.514 176.641 176.094 0.056 0.000 1.026 356 V CA 0.195 62.554 62.300 0.099 0.000 1.137 356 V CB 0.473 32.368 31.823 0.120 0.000 0.917 356 V HN 0.158 nan 8.190 nan 0.000 0.484 357 D N 5.683 126.120 120.400 0.062 0.000 2.416 357 D HA 0.075 4.710 4.640 -0.008 0.000 0.240 357 D C 1.367 177.691 176.300 0.040 0.000 1.250 357 D CA -0.287 53.737 54.000 0.041 0.000 0.967 357 D CB 0.493 41.321 40.800 0.048 0.000 1.059 357 D HN 0.349 nan 8.370 nan 0.000 0.512 358 R N 2.844 123.358 120.500 0.024 0.000 2.096 358 R HA -0.124 4.211 4.340 -0.008 0.000 0.235 358 R C 1.791 178.090 176.300 -0.002 0.000 1.127 358 R CA 1.192 57.302 56.100 0.016 0.000 0.968 358 R CB -0.851 29.454 30.300 0.010 0.000 0.861 358 R HN 0.480 nan 8.270 nan 0.000 0.440 359 A N 1.268 124.079 122.820 -0.015 0.000 1.877 359 A HA -0.048 4.267 4.320 -0.008 0.000 0.216 359 A C 2.426 179.961 177.584 -0.082 0.000 1.186 359 A CA 1.842 53.854 52.037 -0.042 0.000 0.620 359 A CB -0.608 18.368 19.000 -0.040 0.000 0.822 359 A HN 0.340 nan 8.150 nan 0.000 0.443 360 A N -0.532 122.242 122.820 -0.077 0.000 1.873 360 A HA -0.017 4.298 4.320 -0.008 0.000 0.215 360 A C 2.135 179.623 177.584 -0.159 0.000 1.186 360 A CA 1.713 53.647 52.037 -0.173 0.000 0.616 360 A CB -0.692 18.289 19.000 -0.033 0.000 0.823 360 A HN 0.703 nan 8.150 nan 0.000 0.442 361 L N 0.110 121.356 121.223 0.038 0.000 2.042 361 L HA -0.148 4.187 4.340 -0.008 0.000 0.210 361 L C 2.603 179.504 176.870 0.052 0.000 1.076 361 L CA 2.675 57.590 54.840 0.125 0.000 0.749 361 L CB -0.831 41.291 42.059 0.104 0.000 0.893 361 L HN 0.376 nan 8.230 nan 0.000 0.432 362 S N -0.692 115.002 115.700 -0.010 0.000 2.370 362 S HA -0.140 4.325 4.470 -0.008 0.000 0.226 362 S C 2.064 176.633 174.600 -0.053 0.000 1.033 362 S CA 1.314 59.501 58.200 -0.023 0.000 1.011 362 S CB -0.892 62.288 63.200 -0.033 0.000 0.852 362 S HN 0.664 nan 8.310 nan 0.000 0.457 363 G N -0.503 108.210 108.800 -0.144 0.000 2.418 363 G HA2 -0.144 3.811 3.960 -0.008 0.000 0.217 363 G HA3 -0.144 3.811 3.960 -0.008 0.000 0.217 363 G C 1.152 175.967 174.900 -0.141 0.000 1.158 363 G CA 0.909 45.888 45.100 -0.201 0.000 0.771 363 G HN 0.593 nan 8.290 nan 0.000 0.545 364 Y N 0.970 121.274 120.300 0.006 0.000 2.293 364 Y HA -0.041 4.507 4.550 -0.002 0.000 0.291 364 Y C 3.087 178.991 175.900 0.006 0.000 1.137 364 Y CA 1.074 59.178 58.100 0.008 0.000 1.202 364 Y CB -0.490 37.977 38.460 0.012 0.000 0.990 364 Y HN 0.294 nan 8.280 nan 0.000 0.537 365 Q N -0.387 119.497 119.800 0.140 0.000 2.079 365 Q HA -0.211 4.125 4.340 -0.008 0.000 0.200 365 Q C 2.114 178.145 176.000 0.051 0.000 0.974 365 Q CA 1.533 57.385 55.803 0.081 0.000 0.840 365 Q CB -0.144 28.625 28.738 0.051 0.000 0.898 365 Q HN 0.331 nan 8.270 nan 0.000 0.430 366 E N 1.301 121.519 120.200 0.030 0.000 2.110 366 E HA -0.176 4.169 4.350 -0.008 0.000 0.193 366 E C 0.829 177.444 176.600 0.025 0.000 0.988 366 E CA 1.284 57.693 56.400 0.015 0.000 0.804 366 E CB 0.023 29.720 29.700 -0.005 0.000 0.745 366 E HN 0.236 nan 8.360 nan 0.000 0.458 367 D N -0.132 120.294 120.400 0.044 0.000 2.340 367 D HA 0.016 4.652 4.640 -0.008 0.000 0.220 367 D C -0.346 175.992 176.300 0.063 0.000 1.039 367 D CA 0.270 54.302 54.000 0.053 0.000 0.866 367 D CB -0.334 40.510 40.800 0.073 0.000 0.913 367 D HN 0.262 nan 8.370 nan 0.000 0.523 368 N N 1.391 120.128 118.700 0.062 0.000 2.740 368 N HA -0.181 4.554 4.740 -0.008 0.000 0.248 368 N C -0.663 174.880 175.510 0.055 0.000 1.062 368 N CA 0.417 53.497 53.050 0.051 0.000 0.704 368 N CB -0.666 37.841 38.487 0.032 0.000 0.968 368 N HN 0.094 nan 8.380 nan 0.000 0.547 369 D N -0.006 120.447 120.400 0.089 0.000 2.564 369 D HA 0.449 5.084 4.640 -0.008 0.000 0.226 369 D C 1.115 177.419 176.300 0.007 0.000 1.149 369 D CA 0.291 54.326 54.000 0.058 0.000 0.994 369 D CB 0.149 41.031 40.800 0.137 0.000 1.029 369 D HN 0.376 nan 8.370 nan 0.000 0.517 370 A N 3.431 126.252 122.820 0.002 0.000 1.917 370 A HA -0.197 4.118 4.320 -0.008 0.000 0.219 370 A C 2.096 179.655 177.584 -0.042 0.000 1.182 370 A CA 1.093 53.126 52.037 -0.007 0.000 0.633 370 A CB -0.532 18.468 19.000 -0.000 0.000 0.819 370 A HN 0.602 nan 8.150 nan 0.000 0.448 371 L N -1.447 119.735 121.223 -0.068 0.000 2.046 371 L HA -0.168 4.167 4.340 -0.008 0.000 0.208 371 L C 2.426 179.194 176.870 -0.169 0.000 1.077 371 L CA 1.744 56.529 54.840 -0.092 0.000 0.747 371 L CB -0.200 41.810 42.059 -0.082 0.000 0.896 371 L HN 0.283 nan 8.230 nan 0.000 0.432 372 M N -0.698 118.712 119.600 -0.316 0.000 2.319 372 M HA -0.037 4.438 4.480 -0.008 0.000 0.265 372 M C 2.387 178.384 176.300 -0.505 0.000 1.068 372 M CA 1.393 56.319 55.300 -0.622 0.000 1.118 372 M CB -1.411 30.355 32.600 -1.391 0.000 1.395 372 M HN 0.456 nan 8.290 nan 0.000 0.435 373 A N -0.563 122.115 122.820 -0.237 0.000 1.873 373 A HA -0.156 4.159 4.320 -0.008 0.000 0.215 373 A C 2.388 179.991 177.584 0.031 0.000 1.186 373 A CA 2.379 54.427 52.037 0.019 0.000 0.616 373 A CB -1.174 17.873 19.000 0.078 0.000 0.823 373 A HN 0.419 nan 8.150 nan 0.000 0.442 374 T N -1.032 113.525 114.554 0.006 0.000 2.821 374 T HA -0.127 4.219 4.350 -0.008 0.000 0.267 374 T C 1.899 176.627 174.700 0.046 0.000 1.046 374 T CA 1.832 63.963 62.100 0.052 0.000 1.139 374 T CB -0.226 68.667 68.868 0.042 0.000 0.871 374 T HN 0.583 nan 8.240 nan 0.000 0.454 375 E N 0.322 120.508 120.200 -0.023 0.000 2.204 375 E HA -0.056 4.289 4.350 -0.008 0.000 0.194 375 E C 2.110 178.714 176.600 0.008 0.000 0.989 375 E CA 1.381 57.763 56.400 -0.031 0.000 0.824 375 E CB -0.561 29.088 29.700 -0.085 0.000 0.756 375 E HN 0.399 nan 8.360 nan 0.000 0.477 376 T N 0.625 115.198 114.554 0.031 0.000 2.821 376 T HA -0.042 4.303 4.350 -0.008 0.000 0.267 376 T C 1.699 176.481 174.700 0.137 0.000 1.046 376 T CA 1.141 63.303 62.100 0.103 0.000 1.139 376 T CB -0.137 68.843 68.868 0.186 0.000 0.871 376 T HN 0.146 nan 8.240 nan 0.000 0.454 377 L N 0.362 121.690 121.223 0.175 0.000 2.072 377 L HA -0.027 4.308 4.340 -0.008 0.000 0.205 377 L C 2.713 179.716 176.870 0.221 0.000 1.079 377 L CA 0.917 55.937 54.840 0.300 0.000 0.752 377 L CB -0.395 41.897 42.059 0.389 0.000 0.906 377 L HN 0.050 nan 8.230 nan 0.000 0.436 378 K N 0.514 120.990 120.400 0.127 0.000 2.147 378 K HA -0.126 4.189 4.320 -0.008 0.000 0.205 378 K C 2.121 178.710 176.600 -0.018 0.000 1.049 378 K CA 1.166 57.469 56.287 0.026 0.000 0.936 378 K CB -0.265 32.220 32.500 -0.025 0.000 0.722 378 K HN 0.316 nan 8.250 nan 0.000 0.446 379 R N 0.072 120.574 120.500 0.003 0.000 2.120 379 R HA -0.047 4.288 4.340 -0.008 0.000 0.234 379 R C 2.223 178.500 176.300 -0.039 0.000 1.123 379 R CA 1.172 57.258 56.100 -0.022 0.000 0.975 379 R CB -0.187 30.115 30.300 0.003 0.000 0.866 379 R HN 0.149 nan 8.270 nan 0.000 0.446 380 A N 0.120 122.940 122.820 -0.001 0.000 1.861 380 A HA -0.156 4.159 4.320 -0.008 0.000 0.212 380 A C 1.905 179.401 177.584 -0.147 0.000 1.199 380 A CA 0.730 52.763 52.037 -0.007 0.000 0.613 380 A CB -0.676 18.417 19.000 0.154 0.000 0.846 380 A HN 0.386 nan 8.150 nan 0.000 0.446 381 Y N 0.936 120.945 120.300 -0.484 0.000 2.224 381 Y HA -0.157 4.387 4.550 -0.010 0.000 0.289 381 Y C 2.306 177.973 175.900 -0.389 0.000 1.146 381 Y CA 1.857 59.518 58.100 -0.732 0.000 1.182 381 Y CB -0.221 37.612 38.460 -1.045 0.000 0.983 381 Y HN 0.238 nan 8.280 nan 0.000 0.524 382 R N -0.399 119.857 120.500 -0.406 0.000 2.235 382 R HA -0.000 4.335 4.340 -0.008 0.000 0.213 382 R C 0.383 176.489 176.300 -0.324 0.000 1.059 382 R CA 0.853 56.715 56.100 -0.395 0.000 0.997 382 R CB -0.432 29.737 30.300 -0.219 0.000 0.884 382 R HN 0.145 nan 8.270 nan 0.000 0.462 383 T N 1.622 116.013 114.554 -0.271 0.000 2.853 383 T HA -0.037 4.308 4.350 -0.008 0.000 0.298 383 T C -0.155 174.409 174.700 -0.226 0.000 0.978 383 T CA -0.061 61.915 62.100 -0.206 0.000 1.152 383 T CB 0.869 69.644 68.868 -0.156 0.000 0.914 383 T HN -0.004 nan 8.240 nan 0.000 0.539 384 D N 3.467 123.754 120.400 -0.188 0.000 2.402 384 D HA 0.088 4.723 4.640 -0.008 0.000 0.235 384 D C 1.121 177.338 176.300 -0.140 0.000 1.226 384 D CA -0.705 53.193 54.000 -0.169 0.000 0.918 384 D CB 0.348 41.066 40.800 -0.137 0.000 1.043 384 D HN 0.351 nan 8.370 nan 0.000 0.506 385 V N 1.634 121.464 119.914 -0.141 0.000 3.620 385 V HA 0.113 4.229 4.120 -0.008 0.000 0.286 385 V C 1.696 177.743 176.094 -0.079 0.000 1.288 385 V CA 0.074 62.305 62.300 -0.116 0.000 1.178 385 V CB -0.062 31.687 31.823 -0.123 0.000 0.986 385 V HN 0.278 nan 8.190 nan 0.000 0.431 386 E N 2.536 122.693 120.200 -0.073 0.000 2.130 386 E HA -0.117 4.228 4.350 -0.008 0.000 0.196 386 E C -0.159 176.439 176.600 -0.003 0.000 0.998 386 E CA 2.282 58.657 56.400 -0.042 0.000 0.806 386 E CB -1.431 28.242 29.700 -0.044 0.000 0.738 386 E HN 0.506 nan 8.360 nan 0.000 0.459 387 P HA -0.121 nan 4.420 nan 0.000 0.216 387 P C 1.210 178.623 177.300 0.188 0.000 1.150 387 P CA 1.345 64.499 63.100 0.088 0.000 0.837 387 P CB -0.032 31.694 31.700 0.043 0.000 0.786 388 I N -1.898 118.730 120.570 0.096 0.000 2.252 388 I HA -0.199 3.966 4.170 -0.008 0.000 0.245 388 I C 1.904 178.080 176.117 0.098 0.000 1.102 388 I CA 1.088 62.474 61.300 0.143 0.000 1.385 388 I CB -0.614 37.396 38.000 0.016 0.000 1.064 388 I HN -0.092 nan 8.210 nan 0.000 0.414 389 L N 0.895 122.139 121.223 0.035 0.000 2.046 389 L HA -0.146 4.189 4.340 -0.008 0.000 0.208 389 L C 2.727 179.615 176.870 0.029 0.000 1.077 389 L CA 2.117 56.967 54.840 0.018 0.000 0.747 389 L CB -1.352 40.698 42.059 -0.015 0.000 0.896 389 L HN 0.186 nan 8.230 nan 0.000 0.432 390 A N -0.849 121.990 122.820 0.033 0.000 1.902 390 A HA -0.230 4.086 4.320 -0.008 0.000 0.217 390 A C 2.323 179.914 177.584 0.012 0.000 1.181 390 A CA 1.710 53.760 52.037 0.022 0.000 0.623 390 A CB -0.522 18.492 19.000 0.024 0.000 0.818 390 A HN 0.390 nan 8.150 nan 0.000 0.443 391 E N 0.362 120.576 120.200 0.022 0.000 2.077 391 E HA -0.055 4.291 4.350 -0.008 0.000 0.193 391 E C 2.000 178.576 176.600 -0.040 0.000 0.989 391 E CA 1.577 57.936 56.400 -0.068 0.000 0.800 391 E CB -0.514 29.058 29.700 -0.213 0.000 0.746 391 E HN 0.452 nan 8.360 nan 0.000 0.452 392 A N 0.883 123.714 122.820 0.017 0.000 1.908 392 A HA -0.217 4.099 4.320 -0.008 0.000 0.218 392 A C 2.255 179.855 177.584 0.026 0.000 1.181 392 A CA 1.787 53.841 52.037 0.029 0.000 0.627 392 A CB -0.513 18.518 19.000 0.051 0.000 0.818 392 A HN 0.218 nan 8.150 nan 0.000 0.445 393 R N -1.155 119.360 120.500 0.024 0.000 2.070 393 R HA -0.122 4.213 4.340 -0.008 0.000 0.233 393 R C 2.578 178.885 176.300 0.011 0.000 1.137 393 R CA 1.553 57.668 56.100 0.024 0.000 0.945 393 R CB -0.368 29.943 30.300 0.018 0.000 0.845 393 R HN 0.571 nan 8.270 nan 0.000 0.430 394 R N 1.119 121.614 120.500 -0.007 0.000 2.091 394 R HA -0.126 4.209 4.340 -0.008 0.000 0.238 394 R C 2.079 178.367 176.300 -0.020 0.000 1.136 394 R CA 1.537 57.626 56.100 -0.019 0.000 0.959 394 R CB -0.034 30.241 30.300 -0.042 0.000 0.856 394 R HN 0.157 nan 8.270 nan 0.000 0.437 395 R N -0.608 119.876 120.500 -0.027 0.000 2.235 395 R HA -0.039 4.296 4.340 -0.008 0.000 0.213 395 R C 1.302 177.606 176.300 0.006 0.000 1.059 395 R CA 1.560 57.647 56.100 -0.022 0.000 0.997 395 R CB 0.136 30.418 30.300 -0.031 0.000 0.884 395 R HN 0.366 nan 8.270 nan 0.000 0.462 396 T N -4.098 110.469 114.554 0.021 0.000 3.129 396 T HA 0.315 4.660 4.350 -0.008 0.000 0.267 396 T C 1.069 175.793 174.700 0.040 0.000 1.018 396 T CA 0.216 62.339 62.100 0.039 0.000 0.903 396 T CB 1.239 70.146 68.868 0.064 0.000 1.067 396 T HN 0.294 nan 8.240 nan 0.000 0.549 397 G N 0.143 108.962 108.800 0.032 0.000 2.175 397 G HA2 -0.046 3.910 3.960 -0.008 0.000 0.244 397 G HA3 -0.046 3.910 3.960 -0.008 0.000 0.244 397 G C 0.475 175.400 174.900 0.042 0.000 0.982 397 G CA -0.259 44.866 45.100 0.043 0.000 0.641 397 G HN 0.996 nan 8.290 nan 0.000 0.527 398 G N -0.364 108.455 108.800 0.031 0.000 2.531 398 G HA2 0.811 4.767 3.960 -0.008 0.000 0.281 398 G HA3 0.811 4.767 3.960 -0.008 0.000 0.281 398 G C 0.202 175.112 174.900 0.017 0.000 1.382 398 G CA 0.237 45.353 45.100 0.026 0.000 1.045 398 G HN 1.518 nan 8.290 nan 0.000 0.533 399 A N -1.312 121.517 122.820 0.015 0.000 2.317 399 A HA 0.564 4.880 4.320 -0.008 0.000 0.327 399 A C 1.155 178.743 177.584 0.007 0.000 1.178 399 A CA -0.508 51.536 52.037 0.012 0.000 0.817 399 A CB 1.641 20.652 19.000 0.019 0.000 1.189 399 A HN 0.668 nan 8.150 nan 0.000 0.489 400 V N 1.245 121.161 119.914 0.003 0.000 2.287 400 V HA -0.122 3.994 4.120 -0.008 0.000 0.248 400 V C 0.834 176.931 176.094 0.004 0.000 1.053 400 V CA 2.485 64.785 62.300 0.001 0.000 1.027 400 V CB -0.318 31.503 31.823 -0.003 0.000 0.646 400 V HN 0.897 nan 8.190 nan 0.000 0.447 401 D N -0.726 119.678 120.400 0.008 0.000 2.408 401 D HA 0.200 4.836 4.640 -0.008 0.000 0.261 401 D C -1.634 174.677 176.300 0.019 0.000 1.190 401 D CA -2.116 51.890 54.000 0.010 0.000 0.910 401 D CB 1.844 42.651 40.800 0.011 0.000 1.097 401 D HN 0.113 nan 8.370 nan 0.000 0.522 402 P HA -0.169 nan 4.420 nan 0.000 0.215 402 P C 1.597 178.926 177.300 0.049 0.000 1.157 402 P CA 0.603 63.714 63.100 0.019 0.000 0.874 402 P CB 0.601 32.294 31.700 -0.012 0.000 0.790 403 V N 0.657 120.591 119.914 0.033 0.000 2.407 403 V HA -0.207 3.908 4.120 -0.008 0.000 0.248 403 V C 2.902 179.073 176.094 0.128 0.000 1.055 403 V CA 2.106 64.452 62.300 0.077 0.000 1.049 403 V CB -1.674 30.170 31.823 0.034 0.000 0.662 403 V HN 0.116 nan 8.190 nan 0.000 0.455 404 A N -0.284 122.580 122.820 0.074 0.000 1.902 404 A HA -0.218 4.097 4.320 -0.008 0.000 0.217 404 A C 2.403 180.025 177.584 0.065 0.000 1.181 404 A CA 2.497 54.570 52.037 0.060 0.000 0.623 404 A CB -0.931 18.090 19.000 0.034 0.000 0.818 404 A HN 0.494 nan 8.150 nan 0.000 0.443 405 T N -1.606 112.989 114.554 0.069 0.000 2.821 405 T HA -0.137 4.209 4.350 -0.008 0.000 0.267 405 T C 1.779 176.534 174.700 0.091 0.000 1.046 405 T CA 1.541 63.678 62.100 0.062 0.000 1.139 405 T CB -0.415 68.485 68.868 0.052 0.000 0.871 405 T HN 0.577 nan 8.240 nan 0.000 0.454 406 Y N 2.324 122.622 120.300 -0.003 0.000 2.128 406 Y HA -0.142 4.403 4.550 -0.008 0.000 0.284 406 Y C 2.423 178.345 175.900 0.038 0.000 1.154 406 Y CA 1.311 59.413 58.100 0.004 0.000 1.149 406 Y CB -0.175 38.277 38.460 -0.013 0.000 0.976 406 Y HN 0.007 nan 8.280 nan 0.000 0.505 407 R N -0.166 120.347 120.500 0.022 0.000 2.092 407 R HA -0.063 4.272 4.340 -0.008 0.000 0.231 407 R C 2.464 178.720 176.300 -0.074 0.000 1.119 407 R CA 0.972 57.030 56.100 -0.070 0.000 0.970 407 R CB -0.558 29.766 30.300 0.041 0.000 0.864 407 R HN 0.435 nan 8.270 nan 0.000 0.440 408 A N 1.110 123.913 122.820 -0.028 0.000 2.015 408 A HA -0.147 4.168 4.320 -0.008 0.000 0.219 408 A C 2.179 179.742 177.584 -0.035 0.000 1.163 408 A CA 1.679 53.703 52.037 -0.023 0.000 0.646 408 A CB -0.373 18.625 19.000 -0.003 0.000 0.806 408 A HN 0.410 nan 8.150 nan 0.000 0.448 409 S N -1.328 114.342 115.700 -0.049 0.000 2.453 409 S HA 0.271 4.737 4.470 -0.008 0.000 0.231 409 S C 1.578 176.150 174.600 -0.046 0.000 1.005 409 S CA 1.257 59.438 58.200 -0.032 0.000 0.949 409 S CB -0.680 62.517 63.200 -0.005 0.000 0.774 409 S HN 1.943 nan 8.310 nan 0.000 0.510 410 G N 0.378 109.112 108.800 -0.110 0.000 2.179 410 G HA2 -0.386 3.569 3.960 -0.008 0.000 0.257 410 G HA3 -0.386 3.569 3.960 -0.008 0.000 0.257 410 G C 0.223 175.061 174.900 -0.104 0.000 1.010 410 G CA 0.515 45.551 45.100 -0.107 0.000 0.736 410 G HN 0.638 nan 8.290 nan 0.000 0.513 411 Y N 0.874 121.008 120.300 -0.277 0.000 2.114 411 Y HA -0.212 4.333 4.550 -0.008 0.000 0.282 411 Y C 2.790 178.613 175.900 -0.128 0.000 1.165 411 Y CA 2.834 60.821 58.100 -0.189 0.000 1.148 411 Y CB -0.212 38.134 38.460 -0.189 0.000 0.972 411 Y HN 0.338 nan 8.280 nan 0.000 0.504 412 R N 0.929 121.343 120.500 -0.145 0.000 2.083 412 R HA -0.162 4.173 4.340 -0.008 0.000 0.237 412 R C 2.288 178.516 176.300 -0.120 0.000 1.137 412 R CA 1.926 57.983 56.100 -0.071 0.000 0.951 412 R CB -1.291 29.030 30.300 0.034 0.000 0.851 412 R HN 0.422 nan 8.270 nan 0.000 0.434 413 A N 0.677 123.432 122.820 -0.109 0.000 1.972 413 A HA -0.146 4.169 4.320 -0.008 0.000 0.219 413 A C 2.263 179.780 177.584 -0.112 0.000 1.169 413 A CA 1.532 53.519 52.037 -0.084 0.000 0.635 413 A CB -0.630 18.332 19.000 -0.064 0.000 0.810 413 A HN 0.439 nan 8.150 nan 0.000 0.446 414 R N 0.296 120.696 120.500 -0.167 0.000 2.070 414 R HA -0.122 4.213 4.340 -0.008 0.000 0.233 414 R C 2.014 178.187 176.300 -0.212 0.000 1.137 414 R CA 2.257 58.249 56.100 -0.180 0.000 0.945 414 R CB -0.584 29.592 30.300 -0.207 0.000 0.845 414 R HN 0.489 nan 8.270 nan 0.000 0.430 415 V N -1.444 118.265 119.914 -0.341 0.000 2.809 415 V HA 0.056 4.172 4.120 -0.008 0.000 0.256 415 V C 2.295 178.315 176.094 -0.124 0.000 1.080 415 V CA 1.436 63.579 62.300 -0.261 0.000 1.102 415 V CB -0.826 30.789 31.823 -0.345 0.000 0.705 415 V HN 0.380 nan 8.190 nan 0.000 0.475 416 A N 0.750 123.507 122.820 -0.104 0.000 1.930 416 A HA 0.184 4.499 4.320 -0.008 0.000 0.217 416 A C 2.422 179.983 177.584 -0.039 0.000 1.175 416 A CA 1.933 53.941 52.037 -0.049 0.000 0.627 416 A CB -0.783 18.195 19.000 -0.036 0.000 0.815 416 A HN 0.875 nan 8.150 nan 0.000 0.443 417 A N -0.433 122.356 122.820 -0.052 0.000 1.970 417 A HA -0.024 4.291 4.320 -0.008 0.000 0.216 417 A C 1.865 179.430 177.584 -0.032 0.000 1.170 417 A CA 1.353 53.368 52.037 -0.037 0.000 0.645 417 A CB -0.312 18.665 19.000 -0.040 0.000 0.816 417 A HN 0.585 nan 8.150 nan 0.000 0.447 418 E N -0.441 119.732 120.200 -0.044 0.000 2.158 418 E HA -0.026 4.319 4.350 -0.008 0.000 0.191 418 E C 0.415 177.006 176.600 -0.015 0.000 0.982 418 E CA 0.345 56.727 56.400 -0.031 0.000 0.823 418 E CB 0.109 29.783 29.700 -0.043 0.000 0.766 418 E HN 0.488 nan 8.360 nan 0.000 0.468 419 R N 1.401 121.892 120.500 -0.015 0.000 2.604 419 R HA 0.289 4.625 4.340 -0.008 0.000 0.287 419 R C -2.393 173.911 176.300 0.006 0.000 0.970 419 R CA -2.100 54.002 56.100 0.003 0.000 0.946 419 R CB 0.696 31.002 30.300 0.009 0.000 1.127 419 R HN -0.036 nan 8.270 nan 0.000 0.473 420 P HA 0.019 nan 4.420 nan 0.000 0.269 420 P C -0.661 176.649 177.300 0.017 0.000 1.209 420 P CA -0.061 63.048 63.100 0.014 0.000 0.776 420 P CB 0.808 32.519 31.700 0.018 0.000 0.876 421 A N 0.000 122.830 122.820 0.016 0.000 2.254 421 A HA 0.000 4.315 4.320 -0.008 0.000 0.244 421 A CA 0.000 52.049 52.037 0.020 0.000 0.836 421 A CB 0.000 19.011 19.000 0.019 0.000 0.831 421 A HN 0.000 nan 8.150 nan 0.000 0.486