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 1i10_1_F DATA FIRST_RESID 1 DATA SEQUENCE ATLKDQLIYN LLKEEQTPQN KITVVGVGAV GMACAISILM KDLADELALV DATA SEQUENCE DVIEDKLKGE MMDLQHGSLF LRTPKIVSGK DYNVTANSKL VIITAGARQQ DATA SEQUENCE EGESRLNLVQ RNVNIFKFII PNVVKYSPNC KLLIVSNPVD ILTYVAWKIS DATA SEQUENCE GFPKNRVIGS GCNLDSARFR YLMGERLGVH PLSCHGWVLG EHGDSSVPVW DATA SEQUENCE SGMNVAGVSL KTLHPDLGTD KDKEQWKEVH KQVVESAYEV IKLKGYTSWA DATA SEQUENCE IGLSVADLAE SIMKNLRRVH PVSTMIKGLY GIKDDVFLSV PCILGQNGIS DATA SEQUENCE DLVKVTLTSE EEARLKKSAD TLWGIQKELQ F 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.590 177.584 0.009 0.000 1.274 1 A CA 0.000 52.044 52.037 0.012 0.000 0.836 1 A CB 0.000 19.011 19.000 0.018 0.000 0.831 2 T N -0.053 114.506 114.554 0.008 0.000 2.906 2 T HA 0.278 4.628 4.350 0.000 0.000 0.320 2 T C 1.271 175.976 174.700 0.007 0.000 1.088 2 T CA 0.561 62.664 62.100 0.005 0.000 1.120 2 T CB 0.243 69.112 68.868 0.003 0.000 1.000 2 T HN 1.754 nan 8.240 nan 0.000 0.550 3 L N 1.294 122.520 121.223 0.005 0.000 2.081 3 L HA -0.046 4.294 4.340 0.000 0.000 0.212 3 L C 2.623 179.498 176.870 0.007 0.000 1.080 3 L CA 2.033 56.877 54.840 0.006 0.000 0.754 3 L CB -0.911 41.150 42.059 0.003 0.000 0.893 3 L HN 0.931 nan 8.230 nan 0.000 0.433 4 K N -0.515 119.888 120.400 0.004 0.000 2.001 4 K HA -0.239 4.081 4.320 0.000 0.000 0.214 4 K C 1.810 178.417 176.600 0.011 0.000 1.050 4 K CA 2.151 58.440 56.287 0.003 0.000 0.934 4 K CB -0.317 32.181 32.500 -0.003 0.000 0.718 4 K HN 0.434 nan 8.250 nan 0.000 0.443 5 D N 0.485 120.893 120.400 0.013 0.000 2.182 5 D HA -0.172 4.468 4.640 0.000 0.000 0.201 5 D C 1.974 178.298 176.300 0.039 0.000 0.986 5 D CA 1.145 55.161 54.000 0.027 0.000 0.847 5 D CB -0.073 40.742 40.800 0.025 0.000 0.942 5 D HN 0.431 nan 8.370 nan 0.000 0.467 6 Q N -0.493 119.323 119.800 0.027 0.000 2.291 6 Q HA -0.090 4.250 4.340 0.000 0.000 0.205 6 Q C 1.864 177.881 176.000 0.030 0.000 0.970 6 Q CA 0.545 56.364 55.803 0.027 0.000 0.876 6 Q CB 0.206 28.954 28.738 0.017 0.000 0.935 6 Q HN 0.197 nan 8.270 nan 0.000 0.455 7 L N -0.902 120.339 121.223 0.029 0.000 2.445 7 L HA 0.234 4.574 4.340 0.000 0.000 0.207 7 L C -0.099 176.797 176.870 0.043 0.000 1.053 7 L CA 0.781 55.638 54.840 0.029 0.000 0.841 7 L CB 0.608 42.678 42.059 0.017 0.000 1.074 7 L HN -0.103 nan 8.230 nan 0.000 0.479 8 I N 0.570 121.165 120.570 0.040 0.000 2.312 8 I HA 0.183 4.353 4.170 0.000 0.000 0.290 8 I C -0.920 175.241 176.117 0.073 0.000 1.008 8 I CA -0.433 60.893 61.300 0.043 0.000 1.226 8 I CB 0.712 38.715 38.000 0.005 0.000 1.371 8 I HN 0.064 nan 8.210 nan 0.000 0.468 9 Y N 7.717 128.016 120.300 -0.002 0.000 2.452 9 Y HA 0.270 4.820 4.550 0.000 0.000 0.348 9 Y C 0.524 176.423 175.900 -0.002 0.000 0.985 9 Y CA -0.358 57.741 58.100 -0.002 0.000 1.214 9 Y CB 0.292 38.751 38.460 -0.002 0.000 1.136 9 Y HN 0.670 nan 8.280 nan 0.000 0.523 10 N N 4.833 123.101 118.700 -0.720 0.000 2.530 10 N HA 0.116 4.856 4.740 0.000 0.000 0.277 10 N C -0.321 174.729 175.510 -0.768 0.000 1.168 10 N CA -0.131 52.583 53.050 -0.560 0.000 0.979 10 N CB 0.979 39.275 38.487 -0.319 0.000 1.141 10 N HN 0.866 nan 8.380 nan 0.000 0.459 11 L N 2.353 123.363 121.223 -0.355 0.000 2.694 11 L HA 0.382 4.722 4.340 0.000 0.000 0.228 11 L C 0.440 177.245 176.870 -0.107 0.000 1.048 11 L CA 0.232 54.953 54.840 -0.198 0.000 0.887 11 L CB 0.214 42.236 42.059 -0.062 0.000 1.265 11 L HN 0.527 nan 8.230 nan 0.000 0.492 12 L N -1.323 119.845 121.223 -0.092 0.000 2.293 12 L HA 0.405 4.745 4.340 0.000 0.000 0.264 12 L C 0.146 176.986 176.870 -0.049 0.000 1.029 12 L CA -0.509 54.299 54.840 -0.054 0.000 0.897 12 L CB 1.679 43.716 42.059 -0.037 0.000 1.497 12 L HN 0.024 nan 8.230 nan 0.000 0.495 13 K N -0.841 119.540 120.400 -0.032 0.000 3.794 13 K HA 0.415 4.735 4.320 0.000 0.000 0.302 13 K C -0.504 176.084 176.600 -0.019 0.000 0.990 13 K CA -0.643 55.629 56.287 -0.025 0.000 1.564 13 K CB 0.498 32.988 32.500 -0.017 0.000 3.353 13 K HN 0.241 nan 8.250 nan 0.000 1.009 14 E N 0.665 120.858 120.200 -0.013 0.000 3.909 14 E HA 0.149 4.499 4.350 0.000 0.000 0.236 14 E C -1.232 175.365 176.600 -0.005 0.000 1.222 14 E CA 0.039 56.434 56.400 -0.009 0.000 1.205 14 E CB 1.252 30.948 29.700 -0.008 0.000 1.249 14 E HN 0.357 nan 8.360 nan 0.000 0.411 15 E N 2.036 122.233 120.200 -0.005 0.000 3.666 15 E HA 0.066 4.416 4.350 0.000 0.000 0.230 15 E C -0.764 175.836 176.600 -0.001 0.000 1.235 15 E CA -0.233 56.166 56.400 -0.002 0.000 1.096 15 E CB 0.672 30.371 29.700 -0.001 0.000 1.287 15 E HN 0.390 nan 8.360 nan 0.000 0.406 16 Q N 0.847 120.646 119.800 -0.000 0.000 2.641 16 Q HA 0.175 4.515 4.340 0.000 0.000 0.225 16 Q C -0.334 175.668 176.000 0.004 0.000 1.309 16 Q CA -0.051 55.752 55.803 -0.000 0.000 0.935 16 Q CB -0.487 28.250 28.738 -0.002 0.000 1.557 16 Q HN 0.018 nan 8.270 nan 0.000 0.563 17 T N 0.168 114.724 114.554 0.003 0.000 2.779 17 T HA 0.455 4.805 4.350 0.000 0.000 0.280 17 T C -2.329 172.375 174.700 0.006 0.000 0.987 17 T CA -2.108 59.996 62.100 0.007 0.000 0.966 17 T CB 1.192 70.064 68.868 0.007 0.000 0.933 17 T HN 0.312 nan 8.240 nan 0.000 0.442 18 P HA 0.208 nan 4.420 nan 0.000 0.271 18 P C 0.212 177.518 177.300 0.010 0.000 1.226 18 P CA -0.245 62.860 63.100 0.007 0.000 0.765 18 P CB 1.142 32.847 31.700 0.009 0.000 0.835 19 Q N 2.156 121.961 119.800 0.008 0.000 2.259 19 Q HA 0.035 4.375 4.340 0.000 0.000 0.201 19 Q C -0.018 175.989 176.000 0.011 0.000 0.938 19 Q CA 1.304 57.113 55.803 0.009 0.000 0.872 19 Q CB 0.094 28.836 28.738 0.008 0.000 0.971 19 Q HN 0.599 nan 8.270 nan 0.000 0.494 20 N N 0.313 119.020 118.700 0.012 0.000 2.711 20 N HA 0.136 4.876 4.740 0.000 0.000 0.263 20 N C -1.206 174.312 175.510 0.014 0.000 1.667 20 N CA -0.160 52.899 53.050 0.014 0.000 0.785 20 N CB 1.354 39.849 38.487 0.014 0.000 1.231 20 N HN -0.102 nan 8.380 nan 0.000 0.503 21 K N 1.395 121.805 120.400 0.015 0.000 2.156 21 K HA 0.539 4.859 4.320 0.000 0.000 0.271 21 K C -0.915 175.696 176.600 0.018 0.000 0.995 21 K CA -0.401 55.894 56.287 0.014 0.000 0.890 21 K CB 0.988 33.496 32.500 0.013 0.000 1.073 21 K HN 0.212 nan 8.250 nan 0.000 0.454 22 I N 2.254 122.832 120.570 0.013 0.000 2.509 22 I HA 0.237 4.407 4.170 0.000 0.000 0.293 22 I C -0.345 175.776 176.117 0.006 0.000 1.020 22 I CA -0.735 60.575 61.300 0.015 0.000 1.088 22 I CB 2.421 40.430 38.000 0.014 0.000 1.267 22 I HN 0.545 nan 8.210 nan 0.000 0.430 23 T N 4.740 119.301 114.554 0.011 0.000 2.855 23 T HA 0.572 4.922 4.350 0.000 0.000 0.281 23 T C -0.658 174.038 174.700 -0.006 0.000 1.007 23 T CA -0.450 61.648 62.100 -0.004 0.000 1.009 23 T CB 2.007 70.879 68.868 0.007 0.000 0.983 23 T HN 0.182 nan 8.240 nan 0.000 0.455 24 V N 3.609 123.507 119.914 -0.025 0.000 2.444 24 V HA 0.444 4.564 4.120 0.000 0.000 0.294 24 V C -0.389 175.681 176.094 -0.039 0.000 1.022 24 V CA -0.730 61.555 62.300 -0.024 0.000 0.850 24 V CB 1.871 33.680 31.823 -0.023 0.000 0.992 24 V HN 0.701 nan 8.190 nan 0.000 0.426 25 V N 3.798 123.698 119.914 -0.023 0.000 2.370 25 V HA 0.889 5.009 4.120 0.000 0.000 0.279 25 V C 0.565 176.651 176.094 -0.012 0.000 1.029 25 V CA 0.176 62.464 62.300 -0.020 0.000 0.870 25 V CB 0.865 32.703 31.823 0.025 0.000 0.984 25 V HN 1.286 nan 8.190 nan 0.000 0.451 26 G N 3.541 112.327 108.800 -0.023 0.000 3.434 26 G HA2 0.037 3.997 3.960 0.000 0.000 0.686 26 G HA3 0.037 3.997 3.960 0.000 0.000 0.686 26 G C -0.459 174.415 174.900 -0.043 0.000 1.099 26 G CA -0.350 44.738 45.100 -0.021 0.000 0.931 26 G HN 1.763 nan 8.290 nan 0.000 0.520 27 V N 1.695 121.576 119.914 -0.055 0.000 2.933 27 V HA 0.743 4.863 4.120 0.000 0.000 0.374 27 V C 1.274 177.317 176.094 -0.084 0.000 1.321 27 V CA 0.844 63.105 62.300 -0.065 0.000 1.290 27 V CB 0.032 31.817 31.823 -0.063 0.000 1.346 27 V HN 1.649 nan 8.190 nan 0.000 0.560 28 G N 0.384 109.127 108.800 -0.096 0.000 2.485 28 G HA2 0.447 4.407 3.960 0.000 0.000 0.260 28 G HA3 0.447 4.407 3.960 0.000 0.000 0.260 28 G C 1.179 175.970 174.900 -0.181 0.000 1.459 28 G CA 0.035 45.050 45.100 -0.142 0.000 1.060 28 G HN 0.703 nan 8.290 nan 0.000 0.546 29 A N -1.556 121.097 122.820 -0.279 0.000 1.908 29 A HA -0.012 4.308 4.320 0.000 0.000 0.218 29 A C 2.555 179.993 177.584 -0.244 0.000 1.181 29 A CA 2.233 54.067 52.037 -0.337 0.000 0.627 29 A CB -0.776 17.862 19.000 -0.604 0.000 0.818 29 A HN 0.457 nan 8.150 nan 0.000 0.445 30 V N -0.183 119.628 119.914 -0.171 0.000 2.270 30 V HA -0.139 3.981 4.120 0.000 0.000 0.245 30 V C 2.871 178.912 176.094 -0.088 0.000 1.043 30 V CA 1.926 64.158 62.300 -0.114 0.000 1.014 30 V CB -1.583 30.201 31.823 -0.064 0.000 0.645 30 V HN 0.599 nan 8.190 nan 0.000 0.447 31 G N -0.280 108.476 108.800 -0.075 0.000 2.476 31 G HA2 -0.276 3.684 3.960 0.000 0.000 0.218 31 G HA3 -0.276 3.684 3.960 0.000 0.000 0.218 31 G C 1.499 176.369 174.900 -0.051 0.000 1.164 31 G CA 1.196 46.264 45.100 -0.052 0.000 0.768 31 G HN 0.324 nan 8.290 nan 0.000 0.560 32 M N 1.016 120.572 119.600 -0.072 0.000 2.319 32 M HA 0.199 4.679 4.480 0.000 0.000 0.265 32 M C 2.864 179.151 176.300 -0.022 0.000 1.068 32 M CA 0.689 55.961 55.300 -0.047 0.000 1.118 32 M CB -1.060 31.505 32.600 -0.058 0.000 1.395 32 M HN 0.322 nan 8.290 nan 0.000 0.435 33 A N -0.758 122.019 122.820 -0.071 0.000 1.897 33 A HA -0.131 4.189 4.320 0.000 0.000 0.215 33 A C 2.490 180.108 177.584 0.056 0.000 1.181 33 A CA 1.440 53.470 52.037 -0.012 0.000 0.620 33 A CB -1.121 17.786 19.000 -0.156 0.000 0.821 33 A HN 0.531 nan 8.150 nan 0.000 0.443 34 C N -0.815 118.492 119.300 0.012 0.000 2.413 34 C HA 0.020 4.480 4.460 0.000 0.000 0.276 34 C C 3.296 178.304 174.990 0.030 0.000 1.248 34 C CA 0.835 59.865 59.018 0.021 0.000 1.742 34 C CB -1.357 26.383 27.740 0.001 0.000 2.017 34 C HN 0.695 nan 8.230 nan 0.000 0.481 35 A N 0.154 122.987 122.820 0.022 0.000 1.858 35 A HA -0.161 4.159 4.320 0.000 0.000 0.216 35 A C 2.008 179.620 177.584 0.047 0.000 1.190 35 A CA 1.795 53.847 52.037 0.024 0.000 0.617 35 A CB -0.655 18.351 19.000 0.009 0.000 0.827 35 A HN 0.447 nan 8.150 nan 0.000 0.443 36 I N -0.043 120.571 120.570 0.074 0.000 2.286 36 I HA -0.158 4.012 4.170 0.000 0.000 0.248 36 I C 2.484 178.655 176.117 0.090 0.000 1.115 36 I CA 1.818 63.176 61.300 0.097 0.000 1.392 36 I CB -0.274 37.819 38.000 0.154 0.000 1.065 36 I HN 0.232 nan 8.210 nan 0.000 0.418 37 S N 0.252 116.009 115.700 0.095 0.000 2.355 37 S HA -0.059 4.411 4.470 0.000 0.000 0.222 37 S C 2.058 176.691 174.600 0.054 0.000 1.031 37 S CA 1.533 59.781 58.200 0.080 0.000 0.993 37 S CB -0.358 62.893 63.200 0.085 0.000 0.859 37 S HN 0.438 nan 8.310 nan 0.000 0.453 38 I N 1.400 121.997 120.570 0.045 0.000 2.226 38 I HA -0.183 3.987 4.170 0.000 0.000 0.245 38 I C 2.026 178.164 176.117 0.035 0.000 1.100 38 I CA 1.027 62.347 61.300 0.034 0.000 1.374 38 I CB -0.330 37.685 38.000 0.026 0.000 1.057 38 I HN 0.234 nan 8.210 nan 0.000 0.413 39 L N -0.304 120.943 121.223 0.040 0.000 2.046 39 L HA -0.219 4.121 4.340 0.000 0.000 0.208 39 L C 2.451 179.348 176.870 0.045 0.000 1.077 39 L CA 1.442 56.306 54.840 0.041 0.000 0.747 39 L CB -0.351 41.736 42.059 0.046 0.000 0.896 39 L HN 0.281 nan 8.230 nan 0.000 0.432 40 M N -1.015 118.614 119.600 0.048 0.000 2.659 40 M HA -0.096 4.384 4.480 0.000 0.000 0.243 40 M C 1.257 177.580 176.300 0.038 0.000 1.111 40 M CA 1.064 56.391 55.300 0.045 0.000 1.070 40 M CB -0.012 32.613 32.600 0.042 0.000 1.525 40 M HN 0.084 nan 8.290 nan 0.000 0.517 41 K N 0.030 120.452 120.400 0.037 0.000 2.373 41 K HA 0.049 4.369 4.320 0.000 0.000 0.202 41 K C -0.616 176.003 176.600 0.031 0.000 1.025 41 K CA -0.090 56.217 56.287 0.034 0.000 1.115 41 K CB 0.548 33.069 32.500 0.034 0.000 0.858 41 K HN 0.057 nan 8.250 nan 0.000 0.525 42 D N 0.991 121.409 120.400 0.031 0.000 2.697 42 D HA -0.206 4.434 4.640 0.000 0.000 0.235 42 D C 0.197 176.512 176.300 0.025 0.000 1.167 42 D CA 0.754 54.771 54.000 0.027 0.000 0.656 42 D CB -1.088 39.727 40.800 0.026 0.000 1.025 42 D HN 0.318 nan 8.370 nan 0.000 0.419 43 L N -1.647 119.591 121.223 0.025 0.000 2.590 43 L HA 0.362 4.702 4.340 0.000 0.000 0.227 43 L C 1.152 178.034 176.870 0.020 0.000 1.099 43 L CA 0.435 55.289 54.840 0.023 0.000 0.872 43 L CB 0.250 42.323 42.059 0.024 0.000 1.088 43 L HN 0.242 nan 8.230 nan 0.000 0.479 44 A N -0.071 122.759 122.820 0.018 0.000 2.454 44 A HA 0.465 4.785 4.320 0.000 0.000 0.302 44 A C -0.350 177.241 177.584 0.012 0.000 1.079 44 A CA -0.405 51.641 52.037 0.015 0.000 0.731 44 A CB 1.176 20.184 19.000 0.013 0.000 1.299 44 A HN 0.156 nan 8.150 nan 0.000 0.413 45 D N 0.095 120.501 120.400 0.009 0.000 2.379 45 D HA 0.119 4.759 4.640 0.000 0.000 0.208 45 D C 0.258 176.559 176.300 0.002 0.000 1.065 45 D CA 0.468 54.472 54.000 0.006 0.000 0.848 45 D CB 0.514 41.317 40.800 0.006 0.000 0.949 45 D HN 0.572 nan 8.370 nan 0.000 0.509 46 E N -0.509 119.692 120.200 0.002 0.000 2.321 46 E HA 0.462 4.812 4.350 0.000 0.000 0.278 46 E C -2.133 174.464 176.600 -0.005 0.000 0.902 46 E CA -0.984 55.414 56.400 -0.004 0.000 0.758 46 E CB 1.889 31.586 29.700 -0.006 0.000 1.213 46 E HN 0.029 nan 8.360 nan 0.000 0.426 47 L N 3.319 124.535 121.223 -0.012 0.000 2.376 47 L HA 0.781 5.121 4.340 0.000 0.000 0.275 47 L C -1.509 175.343 176.870 -0.030 0.000 0.987 47 L CA -0.295 54.536 54.840 -0.015 0.000 0.828 47 L CB 1.471 43.524 42.059 -0.010 0.000 1.249 47 L HN 0.574 nan 8.230 nan 0.000 0.409 48 A N 6.158 128.957 122.820 -0.036 0.000 2.317 48 A HA 0.819 5.139 4.320 0.000 0.000 0.327 48 A C -1.214 176.326 177.584 -0.073 0.000 1.178 48 A CA -0.544 51.457 52.037 -0.060 0.000 0.817 48 A CB 0.737 19.697 19.000 -0.068 0.000 1.189 48 A HN 0.720 nan 8.150 nan 0.000 0.489 49 L N 2.956 124.123 121.223 -0.094 0.000 2.346 49 L HA 0.722 5.062 4.340 0.000 0.000 0.276 49 L C -0.535 176.242 176.870 -0.155 0.000 1.006 49 L CA -1.028 53.751 54.840 -0.103 0.000 0.817 49 L CB 1.873 43.884 42.059 -0.081 0.000 1.272 49 L HN 0.641 nan 8.230 nan 0.000 0.421 50 V N -1.137 118.669 119.914 -0.181 0.000 2.709 50 V HA 0.748 4.868 4.120 0.000 0.000 0.308 50 V C -1.325 174.675 176.094 -0.157 0.000 1.062 50 V CA -0.317 61.829 62.300 -0.258 0.000 0.901 50 V CB 2.345 33.837 31.823 -0.551 0.000 1.003 50 V HN 0.825 nan 8.190 nan 0.000 0.425 51 D N 1.420 121.747 120.400 -0.121 0.000 2.639 51 D HA 0.422 5.062 4.640 0.000 0.000 0.271 51 D C 0.484 176.764 176.300 -0.033 0.000 1.254 51 D CA 0.250 54.216 54.000 -0.057 0.000 0.810 51 D CB 2.730 43.496 40.800 -0.057 0.000 1.351 51 D HN 0.711 nan 8.370 nan 0.000 0.427 52 V N -0.843 119.062 119.914 -0.015 0.000 3.174 52 V HA 0.325 4.445 4.120 0.000 0.000 0.254 52 V C 1.232 177.307 176.094 -0.031 0.000 1.120 52 V CA 0.413 62.702 62.300 -0.018 0.000 1.114 52 V CB -0.217 31.583 31.823 -0.037 0.000 0.756 52 V HN 0.381 nan 8.190 nan 0.000 0.467 53 I N 1.940 122.489 120.570 -0.035 0.000 2.260 53 I HA 0.190 4.360 4.170 0.000 0.000 0.297 53 I C 1.350 177.444 176.117 -0.038 0.000 1.143 53 I CA 0.075 61.353 61.300 -0.036 0.000 1.271 53 I CB 0.404 38.381 38.000 -0.039 0.000 1.461 53 I HN 0.271 nan 8.210 nan 0.000 0.530 54 E N 2.578 122.757 120.200 -0.034 0.000 2.160 54 E HA -0.244 4.106 4.350 0.000 0.000 0.195 54 E C 1.025 177.605 176.600 -0.034 0.000 0.991 54 E CA 1.222 57.601 56.400 -0.035 0.000 0.810 54 E CB 0.138 29.821 29.700 -0.028 0.000 0.742 54 E HN 0.644 nan 8.360 nan 0.000 0.466 55 D N 0.697 121.079 120.400 -0.030 0.000 2.078 55 D HA -0.178 4.462 4.640 0.000 0.000 0.193 55 D C 1.875 178.157 176.300 -0.031 0.000 0.990 55 D CA 1.333 55.317 54.000 -0.027 0.000 0.827 55 D CB 0.002 40.788 40.800 -0.023 0.000 0.975 55 D HN -0.082 nan 8.370 nan 0.000 0.451 56 K N 0.274 120.653 120.400 -0.036 0.000 2.148 56 K HA -0.058 4.262 4.320 0.000 0.000 0.204 56 K C 1.935 178.507 176.600 -0.046 0.000 1.050 56 K CA 0.665 56.928 56.287 -0.040 0.000 0.942 56 K CB -0.755 31.719 32.500 -0.044 0.000 0.724 56 K HN 0.167 nan 8.250 nan 0.000 0.446 57 L N 1.251 122.444 121.223 -0.050 0.000 2.046 57 L HA -0.071 4.269 4.340 0.000 0.000 0.208 57 L C 2.277 179.111 176.870 -0.059 0.000 1.077 57 L CA 1.937 56.742 54.840 -0.059 0.000 0.747 57 L CB -0.596 41.423 42.059 -0.066 0.000 0.896 57 L HN 0.286 nan 8.230 nan 0.000 0.432 58 K N -1.071 119.298 120.400 -0.052 0.000 2.057 58 K HA -0.102 4.218 4.320 0.000 0.000 0.206 58 K C 1.966 178.531 176.600 -0.058 0.000 1.050 58 K CA 1.214 57.469 56.287 -0.053 0.000 0.935 58 K CB -0.498 31.977 32.500 -0.041 0.000 0.715 58 K HN 0.490 nan 8.250 nan 0.000 0.439 59 G N 1.246 110.019 108.800 -0.046 0.000 2.433 59 G HA2 -0.232 3.728 3.960 0.000 0.000 0.216 59 G HA3 -0.232 3.728 3.960 0.000 0.000 0.216 59 G C 1.260 176.129 174.900 -0.052 0.000 1.186 59 G CA 0.505 45.581 45.100 -0.041 0.000 0.779 59 G HN 0.272 nan 8.290 nan 0.000 0.543 60 E N 0.070 120.241 120.200 -0.048 0.000 2.097 60 E HA -0.193 4.157 4.350 0.000 0.000 0.196 60 E C 2.329 178.892 176.600 -0.063 0.000 1.000 60 E CA 1.037 57.409 56.400 -0.047 0.000 0.804 60 E CB -0.484 29.188 29.700 -0.046 0.000 0.740 60 E HN 0.549 nan 8.360 nan 0.000 0.454 61 M N -0.412 119.143 119.600 -0.076 0.000 2.086 61 M HA -0.152 4.328 4.480 0.000 0.000 0.261 61 M C 2.203 178.422 176.300 -0.136 0.000 1.067 61 M CA 1.410 56.657 55.300 -0.088 0.000 1.116 61 M CB -0.036 32.514 32.600 -0.082 0.000 1.348 61 M HN 0.054 nan 8.290 nan 0.000 0.407 62 M N -0.087 119.404 119.600 -0.182 0.000 2.175 62 M HA -0.198 4.282 4.480 0.000 0.000 0.264 62 M C 1.725 177.703 176.300 -0.537 0.000 1.063 62 M CA 1.498 56.575 55.300 -0.373 0.000 1.119 62 M CB -0.619 31.780 32.600 -0.335 0.000 1.377 62 M HN 0.295 nan 8.290 nan 0.000 0.415 63 D N 0.863 121.113 120.400 -0.250 0.000 2.087 63 D HA -0.138 4.502 4.640 0.000 0.000 0.192 63 D C 1.989 178.261 176.300 -0.046 0.000 0.993 63 D CA 1.405 55.346 54.000 -0.097 0.000 0.828 63 D CB -0.174 40.620 40.800 -0.011 0.000 0.968 63 D HN 0.255 nan 8.370 nan 0.000 0.448 64 L N 0.196 121.394 121.223 -0.041 0.000 2.013 64 L HA -0.251 4.089 4.340 0.000 0.000 0.212 64 L C 2.747 179.609 176.870 -0.013 0.000 1.073 64 L CA 1.478 56.315 54.840 -0.005 0.000 0.753 64 L CB -0.564 41.486 42.059 -0.015 0.000 0.890 64 L HN 0.182 nan 8.230 nan 0.000 0.432 65 Q N -0.883 118.864 119.800 -0.089 0.000 2.135 65 Q HA -0.239 4.101 4.340 0.000 0.000 0.204 65 Q C 1.960 177.969 176.000 0.015 0.000 0.981 65 Q CA 1.679 57.440 55.803 -0.070 0.000 0.856 65 Q CB -0.267 28.397 28.738 -0.125 0.000 0.902 65 Q HN 0.656 nan 8.270 nan 0.000 0.425 66 H N -1.401 117.687 119.070 0.031 0.000 2.543 66 H HA -0.028 4.528 4.556 0.000 0.000 0.286 66 H C 1.636 177.008 175.328 0.074 0.000 1.037 66 H CA 0.265 56.337 56.048 0.040 0.000 1.250 66 H CB 0.152 29.944 29.762 0.050 0.000 1.373 66 H HN 0.301 nan 8.280 nan 0.000 0.580 67 G N -0.832 108.090 108.800 0.204 0.000 3.189 67 G HA2 -0.054 3.906 3.960 0.000 0.000 0.225 67 G HA3 -0.054 3.906 3.960 0.000 0.000 0.225 67 G C 1.251 176.221 174.900 0.116 0.000 1.159 67 G CA -0.087 45.172 45.100 0.263 0.000 0.763 67 G HN 0.198 nan 8.290 nan 0.000 0.549 68 S N 0.690 116.398 115.700 0.013 0.000 2.419 68 S HA -0.176 4.294 4.470 0.000 0.000 0.235 68 S C 2.101 176.618 174.600 -0.138 0.000 1.019 68 S CA 0.988 59.166 58.200 -0.036 0.000 0.982 68 S CB -0.154 63.025 63.200 -0.035 0.000 0.789 68 S HN 0.367 nan 8.310 nan 0.000 0.490 69 L N 0.881 121.894 121.223 -0.351 0.000 2.265 69 L HA 0.048 4.388 4.340 0.000 0.000 0.215 69 L C 1.051 177.622 176.870 -0.500 0.000 1.117 69 L CA 1.646 56.169 54.840 -0.527 0.000 0.782 69 L CB -0.593 40.995 42.059 -0.785 0.000 0.914 69 L HN 0.279 nan 8.230 nan 0.000 0.441 70 F N -1.341 118.619 119.950 0.018 0.000 2.693 70 F HA 0.304 4.831 4.527 0.000 0.000 0.303 70 F C 0.569 176.377 175.800 0.013 0.000 1.097 70 F CA -0.489 57.520 58.000 0.014 0.000 1.330 70 F CB -0.095 38.914 39.000 0.015 0.000 1.067 70 F HN -0.080 nan 8.300 nan 0.000 0.565 71 L N -0.265 121.012 121.223 0.089 0.000 2.211 71 L HA 0.612 4.952 4.340 0.000 0.000 0.259 71 L C 0.560 177.448 176.870 0.030 0.000 1.031 71 L CA -1.047 53.835 54.840 0.070 0.000 0.877 71 L CB 1.406 43.504 42.059 0.065 0.000 1.457 71 L HN -0.144 nan 8.230 nan 0.000 0.466 72 R N -0.640 119.877 120.500 0.028 0.000 2.617 72 R HA 0.261 4.601 4.340 0.000 0.000 0.432 72 R C -1.054 175.255 176.300 0.014 0.000 1.018 72 R CA -0.178 55.932 56.100 0.017 0.000 1.077 72 R CB 0.850 31.162 30.300 0.020 0.000 1.394 72 R HN 0.434 nan 8.270 nan 0.000 0.608 73 T N 3.334 117.896 114.554 0.013 0.000 2.912 73 T HA 0.213 4.563 4.350 0.000 0.000 0.326 73 T C -1.539 173.162 174.700 0.001 0.000 1.080 73 T CA -1.065 61.040 62.100 0.009 0.000 1.000 73 T CB 2.003 70.879 68.868 0.013 0.000 1.008 73 T HN 0.053 nan 8.240 nan 0.000 0.473 74 P HA 0.092 nan 4.420 nan 0.000 0.229 74 P C 0.120 177.412 177.300 -0.012 0.000 1.160 74 P CA 0.417 63.511 63.100 -0.009 0.000 0.777 74 P CB 0.709 32.404 31.700 -0.009 0.000 0.814 75 K N 0.576 120.969 120.400 -0.011 0.000 2.507 75 K HA 0.516 4.836 4.320 0.000 0.000 0.251 75 K C -1.053 175.535 176.600 -0.019 0.000 0.943 75 K CA -0.694 55.584 56.287 -0.016 0.000 0.794 75 K CB 1.931 34.422 32.500 -0.016 0.000 1.188 75 K HN -0.030 nan 8.250 nan 0.000 0.428 76 I N 3.735 124.290 120.570 -0.025 0.000 2.499 76 I HA 0.347 4.517 4.170 0.000 0.000 0.288 76 I C -0.304 175.787 176.117 -0.043 0.000 1.048 76 I CA -1.050 60.231 61.300 -0.032 0.000 1.062 76 I CB 2.016 39.998 38.000 -0.030 0.000 1.238 76 I HN 0.268 nan 8.210 nan 0.000 0.426 77 V N 2.260 122.143 119.914 -0.051 0.000 3.160 77 V HA 0.977 5.097 4.120 0.000 0.000 0.310 77 V C -0.478 175.570 176.094 -0.077 0.000 1.181 77 V CA -0.581 61.682 62.300 -0.062 0.000 1.047 77 V CB 2.008 33.794 31.823 -0.063 0.000 1.068 77 V HN 0.790 nan 8.190 nan 0.000 0.441 78 S N -0.406 115.242 115.700 -0.087 0.000 2.570 78 S HA 1.007 5.477 4.470 0.000 0.000 0.270 78 S C -0.329 174.203 174.600 -0.114 0.000 1.149 78 S CA -0.203 57.934 58.200 -0.106 0.000 0.837 78 S CB 1.418 64.562 63.200 -0.093 0.000 1.124 78 S HN 2.418 nan 8.310 nan 0.000 0.465 79 G N 0.192 108.905 108.800 -0.144 0.000 2.655 79 G HA2 0.439 4.399 3.960 0.000 0.000 0.296 79 G HA3 0.439 4.399 3.960 0.000 0.000 0.296 79 G C -0.213 174.590 174.900 -0.162 0.000 1.485 79 G CA -0.568 44.452 45.100 -0.133 0.000 0.869 79 G HN 0.791 nan 8.290 nan 0.000 0.540 80 K N -0.194 120.146 120.400 -0.100 0.000 2.147 80 K HA -0.087 4.233 4.320 0.000 0.000 0.205 80 K C 0.508 177.072 176.600 -0.060 0.000 1.049 80 K CA 1.382 57.628 56.287 -0.067 0.000 0.936 80 K CB -0.007 32.491 32.500 -0.002 0.000 0.722 80 K HN 0.470 nan 8.250 nan 0.000 0.446 81 D N -1.170 119.197 120.400 -0.054 0.000 2.255 81 D HA -0.010 4.630 4.640 0.000 0.000 0.249 81 D C 0.165 176.384 176.300 -0.135 0.000 1.078 81 D CA -0.219 53.790 54.000 0.014 0.000 0.896 81 D CB 0.638 41.443 40.800 0.008 0.000 1.194 81 D HN 0.060 nan 8.370 nan 0.000 0.429 82 Y N 1.522 121.729 120.300 -0.155 0.000 2.632 82 Y HA -0.030 4.520 4.550 0.000 0.000 0.301 82 Y C 1.955 177.430 175.900 -0.708 0.000 1.172 82 Y CA 0.774 58.717 58.100 -0.262 0.000 1.328 82 Y CB -0.904 37.515 38.460 -0.068 0.000 1.016 82 Y HN 0.627 nan 8.280 nan 0.000 0.529 83 N N -0.020 118.211 118.700 -0.782 0.000 2.205 83 N HA -0.196 4.544 4.740 0.000 0.000 0.186 83 N C 1.691 176.934 175.510 -0.444 0.000 1.015 83 N CA 1.513 53.988 53.050 -0.957 0.000 0.862 83 N CB -0.736 37.449 38.487 -0.503 0.000 0.986 83 N HN 0.237 nan 8.380 nan 0.000 0.429 84 V N -2.495 117.245 119.914 -0.290 0.000 2.867 84 V HA -0.082 4.038 4.120 0.000 0.000 0.260 84 V C 1.875 177.882 176.094 -0.146 0.000 1.099 84 V CA 1.864 64.056 62.300 -0.180 0.000 1.122 84 V CB -0.955 30.772 31.823 -0.159 0.000 0.708 84 V HN 0.320 nan 8.190 nan 0.000 0.490 85 T N 0.678 115.131 114.554 -0.168 0.000 3.129 85 T HA 0.464 4.814 4.350 0.000 0.000 0.251 85 T C 1.026 175.735 174.700 0.015 0.000 1.117 85 T CA 0.555 62.616 62.100 -0.065 0.000 1.034 85 T CB -0.478 68.378 68.868 -0.020 0.000 0.968 85 T HN 0.873 nan 8.240 nan 0.000 0.526 86 A N 1.694 124.517 122.820 0.004 0.000 2.587 86 A HA 0.176 4.496 4.320 0.000 0.000 0.235 86 A C 0.746 178.378 177.584 0.079 0.000 1.044 86 A CA 0.138 52.240 52.037 0.108 0.000 0.754 86 A CB -0.551 18.519 19.000 0.117 0.000 0.968 86 A HN 0.707 nan 8.150 nan 0.000 0.509 87 N N 0.040 118.797 118.700 0.096 0.000 2.735 87 N HA -0.148 4.592 4.740 0.000 0.000 0.248 87 N C -0.399 175.141 175.510 0.051 0.000 1.083 87 N CA 0.844 53.931 53.050 0.063 0.000 0.703 87 N CB -1.362 37.153 38.487 0.046 0.000 1.005 87 N HN 0.573 nan 8.380 nan 0.000 0.550 88 S N -0.026 115.711 115.700 0.062 0.000 2.548 88 S HA 0.179 4.649 4.470 0.000 0.000 0.277 88 S C 1.389 176.020 174.600 0.053 0.000 1.315 88 S CA -0.602 57.629 58.200 0.051 0.000 1.050 88 S CB 1.479 64.713 63.200 0.058 0.000 0.918 88 S HN 0.155 nan 8.310 nan 0.000 0.497 89 K N 0.977 121.401 120.400 0.040 0.000 2.155 89 K HA 0.205 4.525 4.320 0.000 0.000 0.203 89 K C 0.127 176.757 176.600 0.049 0.000 1.052 89 K CA 0.636 56.945 56.287 0.037 0.000 0.948 89 K CB -0.124 32.393 32.500 0.027 0.000 0.728 89 K HN 0.486 nan 8.250 nan 0.000 0.448 90 L N -0.727 120.527 121.223 0.051 0.000 2.526 90 L HA 0.421 4.761 4.340 0.000 0.000 0.263 90 L C -1.835 175.066 176.870 0.053 0.000 0.943 90 L CA -0.679 54.195 54.840 0.058 0.000 0.859 90 L CB 2.272 44.358 42.059 0.044 0.000 1.313 90 L HN -0.246 nan 8.230 nan 0.000 0.406 91 V N 6.028 125.980 119.914 0.062 0.000 2.483 91 V HA 0.539 4.659 4.120 0.000 0.000 0.297 91 V C -0.255 175.857 176.094 0.030 0.000 1.027 91 V CA -0.397 61.932 62.300 0.047 0.000 0.855 91 V CB 1.683 33.544 31.823 0.063 0.000 0.995 91 V HN 0.619 nan 8.190 nan 0.000 0.424 92 I N 5.528 126.108 120.570 0.016 0.000 2.362 92 I HA 0.438 4.608 4.170 0.000 0.000 0.289 92 I C -0.716 175.399 176.117 -0.004 0.000 0.994 92 I CA -0.585 60.721 61.300 0.010 0.000 1.158 92 I CB 1.726 39.731 38.000 0.009 0.000 1.315 92 I HN 0.364 nan 8.210 nan 0.000 0.451 93 I N 6.063 126.627 120.570 -0.010 0.000 2.297 93 I HA 0.146 4.316 4.170 0.000 0.000 0.291 93 I C 1.235 177.379 176.117 0.045 0.000 1.033 93 I CA 0.002 61.286 61.300 -0.027 0.000 1.253 93 I CB 0.694 38.605 38.000 -0.148 0.000 1.396 93 I HN 0.653 nan 8.210 nan 0.000 0.476 94 T N 1.640 116.216 114.554 0.037 0.000 3.040 94 T HA 0.361 4.711 4.350 0.000 0.000 0.266 94 T C 0.800 175.537 174.700 0.062 0.000 1.005 94 T CA -0.112 62.016 62.100 0.047 0.000 0.906 94 T CB 0.351 69.222 68.868 0.006 0.000 1.082 94 T HN 0.502 nan 8.240 nan 0.000 0.531 95 A N 0.649 123.514 122.820 0.076 0.000 2.483 95 A HA 0.654 4.974 4.320 0.000 0.000 0.238 95 A C 1.054 178.718 177.584 0.135 0.000 1.070 95 A CA 0.507 52.596 52.037 0.087 0.000 0.770 95 A CB -0.794 18.260 19.000 0.089 0.000 1.008 95 A HN 1.652 nan 8.150 nan 0.000 0.497 96 G N -0.874 107.973 108.800 0.078 0.000 2.353 96 G HA2 0.551 4.511 3.960 0.000 0.000 0.424 96 G HA3 0.551 4.511 3.960 0.000 0.000 0.424 96 G C -0.224 174.688 174.900 0.020 0.000 1.320 96 G CA -0.198 44.942 45.100 0.066 0.000 0.995 96 G HN 2.120 nan 8.290 nan 0.000 0.580 97 A N -0.147 122.678 122.820 0.009 0.000 2.445 97 A HA 0.717 5.037 4.320 0.000 0.000 0.242 97 A C 0.900 178.481 177.584 -0.005 0.000 1.075 97 A CA 1.100 53.135 52.037 -0.004 0.000 0.777 97 A CB 0.167 19.163 19.000 -0.006 0.000 1.013 97 A HN 1.603 nan 8.150 nan 0.000 0.493 98 R N 1.468 121.964 120.500 -0.006 0.000 2.892 98 R HA 0.528 4.868 4.340 0.000 0.000 0.265 98 R C -0.953 175.351 176.300 0.006 0.000 1.025 98 R CA -0.834 55.265 56.100 -0.002 0.000 0.982 98 R CB 0.838 31.136 30.300 -0.004 0.000 1.185 98 R HN 0.713 nan 8.270 nan 0.000 0.484 99 Q N 1.369 121.174 119.800 0.008 0.000 2.361 99 Q HA 0.056 4.396 4.340 0.000 0.000 0.276 99 Q C -0.474 175.547 176.000 0.035 0.000 1.022 99 Q CA 0.155 55.971 55.803 0.021 0.000 0.898 99 Q CB 0.782 29.529 28.738 0.016 0.000 1.246 99 Q HN 0.329 nan 8.270 nan 0.000 0.410 100 Q N 1.684 121.509 119.800 0.042 0.000 2.230 100 Q HA 0.082 4.422 4.340 0.000 0.000 0.253 100 Q C -0.637 175.401 176.000 0.064 0.000 0.919 100 Q CA -0.454 55.376 55.803 0.045 0.000 0.908 100 Q CB 1.434 30.191 28.738 0.032 0.000 1.245 100 Q HN 0.626 nan 8.270 nan 0.000 0.437 101 E N 0.380 120.619 120.200 0.065 0.000 3.557 101 E HA -0.217 4.133 4.350 0.000 0.000 0.264 101 E C 0.662 177.312 176.600 0.083 0.000 0.847 101 E CA 1.187 57.636 56.400 0.081 0.000 0.966 101 E CB -0.210 29.522 29.700 0.054 0.000 0.905 101 E HN 0.882 nan 8.360 nan 0.000 0.567 102 G N 3.714 112.595 108.800 0.136 0.000 2.299 102 G HA2 -0.384 3.576 3.960 0.000 0.000 0.237 102 G HA3 -0.384 3.576 3.960 0.000 0.000 0.237 102 G C 0.206 175.155 174.900 0.083 0.000 1.027 102 G CA 0.296 45.436 45.100 0.066 0.000 0.619 102 G HN 0.666 nan 8.290 nan 0.000 0.513 103 E N 1.761 122.024 120.200 0.106 0.000 2.351 103 E HA 0.437 4.787 4.350 0.000 0.000 0.266 103 E C 0.979 177.665 176.600 0.142 0.000 1.031 103 E CA 0.409 56.861 56.400 0.087 0.000 0.911 103 E CB 0.294 30.029 29.700 0.059 0.000 0.986 103 E HN 0.390 nan 8.360 nan 0.000 0.446 104 S N 3.688 119.454 115.700 0.111 0.000 2.569 104 S HA -0.009 4.461 4.470 0.000 0.000 0.274 104 S C 1.080 175.724 174.600 0.074 0.000 1.353 104 S CA -0.009 58.268 58.200 0.128 0.000 1.023 104 S CB 0.748 63.989 63.200 0.069 0.000 0.876 104 S HN 0.687 nan 8.310 nan 0.000 0.540 105 R N 1.968 122.496 120.500 0.047 0.000 2.148 105 R HA 0.004 4.344 4.340 0.000 0.000 0.227 105 R C 1.953 178.253 176.300 0.001 0.000 1.103 105 R CA 1.388 57.489 56.100 0.001 0.000 0.983 105 R CB -0.480 29.798 30.300 -0.036 0.000 0.874 105 R HN 0.635 nan 8.270 nan 0.000 0.451 106 L N 0.629 121.858 121.223 0.011 0.000 2.362 106 L HA -0.115 4.225 4.340 0.000 0.000 0.219 106 L C 2.091 178.959 176.870 -0.002 0.000 1.134 106 L CA 0.798 55.639 54.840 0.002 0.000 0.807 106 L CB -0.438 41.626 42.059 0.008 0.000 0.927 106 L HN 0.286 nan 8.230 nan 0.000 0.447 107 N N 0.432 119.135 118.700 0.005 0.000 2.459 107 N HA -0.066 4.674 4.740 0.000 0.000 0.181 107 N C 1.646 177.152 175.510 -0.006 0.000 1.046 107 N CA 0.591 53.642 53.050 0.002 0.000 0.904 107 N CB 0.228 38.721 38.487 0.011 0.000 0.964 107 N HN 0.395 nan 8.380 nan 0.000 0.444 108 L N -0.070 121.145 121.223 -0.013 0.000 2.492 108 L HA 0.012 4.352 4.340 0.000 0.000 0.223 108 L C 2.256 179.100 176.870 -0.044 0.000 1.132 108 L CA -0.106 54.719 54.840 -0.025 0.000 0.850 108 L CB -0.268 41.774 42.059 -0.028 0.000 0.966 108 L HN -0.056 nan 8.230 nan 0.000 0.454 109 V N 0.599 120.486 119.914 -0.045 0.000 2.218 109 V HA -0.407 3.713 4.120 0.000 0.000 0.251 109 V C 2.712 178.770 176.094 -0.059 0.000 1.057 109 V CA 2.531 64.793 62.300 -0.063 0.000 1.022 109 V CB -0.115 31.682 31.823 -0.043 0.000 0.645 109 V HN 0.547 nan 8.190 nan 0.000 0.451 110 Q N -0.109 119.673 119.800 -0.029 0.000 2.061 110 Q HA -0.231 4.109 4.340 0.000 0.000 0.204 110 Q C 2.279 178.269 176.000 -0.016 0.000 0.984 110 Q CA 2.295 58.090 55.803 -0.013 0.000 0.846 110 Q CB -0.506 28.232 28.738 -0.001 0.000 0.902 110 Q HN 0.646 nan 8.270 nan 0.000 0.421 111 R N -0.480 120.009 120.500 -0.019 0.000 2.103 111 R HA -0.136 4.204 4.340 0.000 0.000 0.242 111 R C 1.999 178.289 176.300 -0.017 0.000 1.142 111 R CA 1.901 57.992 56.100 -0.013 0.000 0.960 111 R CB -0.291 30.001 30.300 -0.013 0.000 0.858 111 R HN 0.490 nan 8.270 nan 0.000 0.439 112 N N -0.721 117.944 118.700 -0.060 0.000 2.368 112 N HA -0.053 4.687 4.740 0.000 0.000 0.176 112 N C 1.649 177.064 175.510 -0.157 0.000 1.021 112 N CA 0.445 53.435 53.050 -0.098 0.000 0.888 112 N CB 0.254 38.632 38.487 -0.180 0.000 0.995 112 N HN -0.058 nan 8.380 nan 0.000 0.437 113 V N 2.011 121.818 119.914 -0.178 0.000 2.332 113 V HA -0.236 3.884 4.120 0.000 0.000 0.248 113 V C 1.775 177.866 176.094 -0.005 0.000 1.055 113 V CA 1.544 63.745 62.300 -0.164 0.000 1.038 113 V CB -0.523 31.242 31.823 -0.095 0.000 0.651 113 V HN 0.366 nan 8.190 nan 0.000 0.450 114 N N 0.028 118.744 118.700 0.027 0.000 2.166 114 N HA -0.054 4.686 4.740 0.000 0.000 0.186 114 N C 1.702 177.280 175.510 0.113 0.000 1.019 114 N CA 1.394 54.486 53.050 0.070 0.000 0.856 114 N CB -0.329 38.186 38.487 0.047 0.000 0.993 114 N HN 0.441 nan 8.380 nan 0.000 0.426 115 I N -0.290 120.357 120.570 0.129 0.000 2.394 115 I HA -0.204 3.966 4.170 0.000 0.000 0.251 115 I C 1.457 177.759 176.117 0.308 0.000 1.136 115 I CA 0.670 62.086 61.300 0.192 0.000 1.425 115 I CB -0.103 38.002 38.000 0.175 0.000 1.079 115 I HN -0.035 nan 8.210 nan 0.000 0.425 116 F N 1.261 121.213 119.950 0.003 0.000 2.259 116 F HA -0.097 4.430 4.527 0.000 0.000 0.298 116 F C 2.351 178.122 175.800 -0.048 0.000 1.088 116 F CA 1.100 59.074 58.000 -0.043 0.000 1.358 116 F CB -0.523 38.401 39.000 -0.127 0.000 1.040 116 F HN -0.098 nan 8.300 nan 0.000 0.505 117 K N -0.976 119.525 120.400 0.168 0.000 2.211 117 K HA -0.228 4.092 4.320 0.000 0.000 0.204 117 K C 1.996 178.657 176.600 0.102 0.000 1.047 117 K CA 1.499 57.850 56.287 0.106 0.000 0.935 117 K CB -0.458 32.123 32.500 0.136 0.000 0.728 117 K HN 0.325 nan 8.250 nan 0.000 0.452 118 F N 0.447 120.385 119.950 -0.020 0.000 2.446 118 F HA 0.100 4.627 4.527 0.000 0.000 0.292 118 F C 1.673 177.384 175.800 -0.148 0.000 1.096 118 F CA 0.313 58.277 58.000 -0.059 0.000 1.438 118 F CB 0.194 39.183 39.000 -0.019 0.000 1.107 118 F HN -0.179 nan 8.300 nan 0.000 0.546 119 I N 0.183 120.713 120.570 -0.067 0.000 2.277 119 I HA -0.223 3.947 4.170 0.000 0.000 0.243 119 I C 2.110 177.946 176.117 -0.468 0.000 1.094 119 I CA 0.471 61.602 61.300 -0.281 0.000 1.393 119 I CB -0.388 37.518 38.000 -0.156 0.000 1.078 119 I HN 0.060 nan 8.210 nan 0.000 0.417 120 I N 1.212 121.545 120.570 -0.395 0.000 2.163 120 I HA -0.170 4.000 4.170 0.000 0.000 0.243 120 I C -0.167 175.732 176.117 -0.364 0.000 1.085 120 I CA 1.954 63.022 61.300 -0.387 0.000 1.347 120 I CB -2.917 34.880 38.000 -0.339 0.000 1.044 120 I HN 0.162 nan 8.210 nan 0.000 0.408 121 P HA -0.090 nan 4.420 nan 0.000 0.217 121 P C 1.432 178.513 177.300 -0.365 0.000 1.150 121 P CA 1.453 64.372 63.100 -0.301 0.000 0.832 121 P CB -0.150 31.391 31.700 -0.265 0.000 0.787 122 N N -0.609 117.744 118.700 -0.579 0.000 2.120 122 N HA -0.138 4.602 4.740 0.000 0.000 0.188 122 N C 1.671 176.929 175.510 -0.419 0.000 1.024 122 N CA 1.487 54.122 53.050 -0.691 0.000 0.852 122 N CB -0.596 37.031 38.487 -1.434 0.000 1.003 122 N HN 0.021 nan 8.380 nan 0.000 0.424 123 V N -1.559 118.125 119.914 -0.384 0.000 2.379 123 V HA -0.068 4.052 4.120 0.000 0.000 0.245 123 V C 1.880 177.985 176.094 0.018 0.000 1.044 123 V CA 1.247 63.525 62.300 -0.036 0.000 1.036 123 V CB -0.674 31.159 31.823 0.016 0.000 0.664 123 V HN 0.043 nan 8.190 nan 0.000 0.453 124 V N 1.150 121.020 119.914 -0.075 0.000 2.287 124 V HA -0.321 3.799 4.120 0.000 0.000 0.248 124 V C 2.732 178.821 176.094 -0.007 0.000 1.053 124 V CA 2.883 65.193 62.300 0.016 0.000 1.027 124 V CB -0.969 30.823 31.823 -0.053 0.000 0.646 124 V HN 0.798 nan 8.190 nan 0.000 0.447 125 K N -0.531 119.798 120.400 -0.119 0.000 2.074 125 K HA -0.229 4.091 4.320 0.000 0.000 0.209 125 K C 1.940 178.351 176.600 -0.315 0.000 1.048 125 K CA 2.234 58.366 56.287 -0.259 0.000 0.926 125 K CB -0.375 31.880 32.500 -0.407 0.000 0.713 125 K HN 0.556 nan 8.250 nan 0.000 0.444 126 Y N -0.500 119.798 120.300 -0.002 0.000 2.500 126 Y HA 0.227 4.777 4.550 0.000 0.000 0.270 126 Y C 0.473 176.395 175.900 0.037 0.000 1.134 126 Y CA -0.063 58.052 58.100 0.025 0.000 1.293 126 Y CB 0.963 39.452 38.460 0.049 0.000 1.063 126 Y HN -0.093 nan 8.280 nan 0.000 0.534 127 S N 0.873 116.669 115.700 0.161 0.000 2.300 127 S HA 0.169 4.639 4.470 0.000 0.000 0.172 127 S C -1.961 172.718 174.600 0.131 0.000 1.484 127 S CA -0.836 57.444 58.200 0.134 0.000 1.265 127 S CB 0.516 63.804 63.200 0.146 0.000 1.313 127 S HN 0.089 nan 8.310 nan 0.000 0.387 128 P HA -0.113 nan 4.420 nan 0.000 0.218 128 P C 0.296 177.555 177.300 -0.069 0.000 1.146 128 P CA 1.243 64.380 63.100 0.061 0.000 0.813 128 P CB -0.061 31.643 31.700 0.007 0.000 0.778 129 N N -1.036 117.625 118.700 -0.066 0.000 2.230 129 N HA 0.071 4.811 4.740 0.000 0.000 0.202 129 N C 0.789 176.228 175.510 -0.117 0.000 1.119 129 N CA -0.462 52.500 53.050 -0.146 0.000 0.851 129 N CB -0.094 38.345 38.487 -0.080 0.000 0.990 129 N HN 0.273 nan 8.380 nan 0.000 0.497 130 C N 0.218 119.513 119.300 -0.008 0.000 2.639 130 C HA 0.421 4.881 4.460 0.000 0.000 0.360 130 C C 0.428 175.476 174.990 0.097 0.000 1.351 130 C CA -1.264 57.797 59.018 0.072 0.000 2.408 130 C CB 0.305 28.140 27.740 0.157 0.000 2.517 130 C HN 0.087 nan 8.230 nan 0.000 0.696 131 K N 0.765 121.241 120.400 0.126 0.000 2.130 131 K HA 0.657 4.977 4.320 0.000 0.000 0.268 131 K C -0.635 176.104 176.600 0.232 0.000 0.983 131 K CA -0.064 56.326 56.287 0.172 0.000 0.893 131 K CB 0.919 33.481 32.500 0.102 0.000 1.066 131 K HN 0.678 nan 8.250 nan 0.000 0.450 132 L N 3.772 125.169 121.223 0.290 0.000 2.282 132 L HA 0.423 4.763 4.340 0.000 0.000 0.288 132 L C -0.668 176.272 176.870 0.118 0.000 1.033 132 L CA -0.602 54.337 54.840 0.166 0.000 0.807 132 L CB 0.831 42.938 42.059 0.080 0.000 1.209 132 L HN 0.367 nan 8.230 nan 0.000 0.423 133 L N 5.502 126.769 121.223 0.074 0.000 2.318 133 L HA 0.479 4.819 4.340 0.000 0.000 0.277 133 L C -0.619 176.283 176.870 0.053 0.000 1.008 133 L CA -0.607 54.270 54.840 0.062 0.000 0.846 133 L CB 1.093 43.177 42.059 0.042 0.000 1.220 133 L HN 0.476 nan 8.230 nan 0.000 0.423 134 I N 5.236 125.851 120.570 0.075 0.000 2.440 134 I HA 0.200 4.370 4.170 0.000 0.000 0.294 134 I C 0.769 176.937 176.117 0.086 0.000 0.995 134 I CA -0.076 61.289 61.300 0.109 0.000 1.306 134 I CB 1.768 39.861 38.000 0.156 0.000 1.407 134 I HN 0.415 nan 8.210 nan 0.000 0.501 135 V N 2.663 122.636 119.914 0.099 0.000 3.251 135 V HA 0.054 4.174 4.120 0.000 0.000 0.239 135 V C 1.015 177.154 176.094 0.075 0.000 1.332 135 V CA 0.146 62.479 62.300 0.055 0.000 1.224 135 V CB 0.160 32.001 31.823 0.029 0.000 1.004 135 V HN 0.745 nan 8.190 nan 0.000 0.464 136 S N 2.494 118.271 115.700 0.128 0.000 2.599 136 S HA 0.010 4.480 4.470 0.000 0.000 0.303 136 S C 0.154 174.769 174.600 0.026 0.000 1.267 136 S CA 0.497 58.762 58.200 0.109 0.000 1.055 136 S CB -0.095 63.253 63.200 0.248 0.000 0.790 136 S HN 0.455 nan 8.310 nan 0.000 0.500 137 N N 2.968 121.670 118.700 0.004 0.000 2.489 137 N HA 0.399 5.139 4.740 0.000 0.000 0.284 137 N C -2.662 172.808 175.510 -0.067 0.000 1.158 137 N CA -1.732 51.314 53.050 -0.007 0.000 0.965 137 N CB 1.068 39.566 38.487 0.018 0.000 1.195 137 N HN 0.300 nan 8.380 nan 0.000 0.506 138 P HA 0.017 nan 4.420 nan 0.000 0.280 138 P C 1.036 178.335 177.300 -0.003 0.000 1.300 138 P CA -0.084 63.010 63.100 -0.011 0.000 0.785 138 P CB 1.019 32.711 31.700 -0.014 0.000 0.874 139 V N 4.032 123.982 119.914 0.061 0.000 2.370 139 V HA -0.259 3.861 4.120 0.000 0.000 0.252 139 V C 1.737 177.868 176.094 0.062 0.000 1.068 139 V CA 2.270 64.608 62.300 0.063 0.000 1.061 139 V CB -0.642 31.241 31.823 0.101 0.000 0.656 139 V HN 0.474 nan 8.190 nan 0.000 0.455 140 D N -0.397 120.061 120.400 0.097 0.000 2.117 140 D HA -0.128 4.512 4.640 0.000 0.000 0.198 140 D C 2.059 178.410 176.300 0.085 0.000 0.982 140 D CA 1.800 55.876 54.000 0.126 0.000 0.828 140 D CB -0.074 40.819 40.800 0.154 0.000 0.967 140 D HN 0.493 nan 8.370 nan 0.000 0.464 141 I N 0.994 121.591 120.570 0.046 0.000 2.252 141 I HA -0.208 3.962 4.170 0.000 0.000 0.245 141 I C 2.470 178.569 176.117 -0.030 0.000 1.102 141 I CA 0.645 61.965 61.300 0.034 0.000 1.385 141 I CB -0.056 37.945 38.000 0.001 0.000 1.064 141 I HN -0.064 nan 8.210 nan 0.000 0.414 142 L N -0.220 120.920 121.223 -0.138 0.000 2.131 142 L HA -0.182 4.158 4.340 0.000 0.000 0.210 142 L C 2.497 179.291 176.870 -0.127 0.000 1.092 142 L CA 1.293 55.952 54.840 -0.302 0.000 0.759 142 L CB -1.042 40.688 42.059 -0.547 0.000 0.903 142 L HN 0.286 nan 8.230 nan 0.000 0.435 143 T N -1.092 113.398 114.554 -0.106 0.000 2.737 143 T HA -0.232 4.118 4.350 0.000 0.000 0.265 143 T C 1.708 176.081 174.700 -0.545 0.000 1.038 143 T CA 1.288 63.270 62.100 -0.197 0.000 1.144 143 T CB -0.397 68.389 68.868 -0.137 0.000 0.866 143 T HN 0.321 nan 8.240 nan 0.000 0.434 144 Y N 2.210 121.975 120.300 -0.892 0.000 2.114 144 Y HA -0.222 4.328 4.550 0.000 0.000 0.282 144 Y C 2.238 178.056 175.900 -0.136 0.000 1.165 144 Y CA 1.017 58.720 58.100 -0.663 0.000 1.148 144 Y CB -0.813 37.567 38.460 -0.132 0.000 0.972 144 Y HN -0.019 nan 8.280 nan 0.000 0.504 145 V N 0.564 120.340 119.914 -0.229 0.000 2.407 145 V HA -0.315 3.805 4.120 0.000 0.000 0.248 145 V C 2.700 178.597 176.094 -0.329 0.000 1.055 145 V CA 1.796 63.811 62.300 -0.476 0.000 1.049 145 V CB -1.527 29.981 31.823 -0.524 0.000 0.662 145 V HN 0.616 nan 8.190 nan 0.000 0.455 146 A N -1.014 121.746 122.820 -0.100 0.000 1.930 146 A HA -0.264 4.056 4.320 0.000 0.000 0.217 146 A C 1.924 179.438 177.584 -0.116 0.000 1.175 146 A CA 1.818 53.821 52.037 -0.057 0.000 0.627 146 A CB -0.797 18.214 19.000 0.018 0.000 0.815 146 A HN 0.738 nan 8.150 nan 0.000 0.443 147 W N 1.173 122.310 121.300 -0.272 0.000 2.354 147 W HA -0.153 4.507 4.660 0.000 0.000 0.315 147 W C 1.914 178.350 176.519 -0.138 0.000 1.206 147 W CA 2.033 59.287 57.345 -0.151 0.000 1.290 147 W CB -0.149 29.275 29.460 -0.059 0.000 1.152 147 W HN 0.085 nan 8.180 nan 0.000 0.489 148 K N 0.506 120.654 120.400 -0.419 0.000 2.020 148 K HA -0.195 4.125 4.320 0.000 0.000 0.212 148 K C 2.019 178.473 176.600 -0.244 0.000 1.050 148 K CA 2.392 58.404 56.287 -0.458 0.000 0.929 148 K CB -1.365 31.022 32.500 -0.189 0.000 0.714 148 K HN 0.371 nan 8.250 nan 0.000 0.443 149 I N 1.358 121.829 120.570 -0.165 0.000 2.252 149 I HA -0.265 3.905 4.170 0.000 0.000 0.245 149 I C 2.479 178.484 176.117 -0.187 0.000 1.102 149 I CA 1.382 62.614 61.300 -0.113 0.000 1.385 149 I CB -0.460 37.468 38.000 -0.121 0.000 1.064 149 I HN 0.139 nan 8.210 nan 0.000 0.414 150 S N 0.814 116.346 115.700 -0.281 0.000 2.368 150 S HA -0.049 4.421 4.470 0.000 0.000 0.225 150 S C 1.913 176.430 174.600 -0.138 0.000 1.030 150 S CA 0.810 58.789 58.200 -0.368 0.000 0.999 150 S CB -0.721 61.950 63.200 -0.882 0.000 0.844 150 S HN 0.624 nan 8.310 nan 0.000 0.459 151 G N 0.582 109.309 108.800 -0.122 0.000 2.137 151 G HA2 -0.239 3.721 3.960 0.000 0.000 0.237 151 G HA3 -0.239 3.721 3.960 0.000 0.000 0.237 151 G C -0.036 174.992 174.900 0.212 0.000 1.002 151 G CA 0.012 45.100 45.100 -0.020 0.000 0.702 151 G HN 0.557 nan 8.290 nan 0.000 0.515 152 F N 1.670 121.621 119.950 0.001 0.000 2.389 152 F HA 0.391 4.918 4.527 0.000 0.000 0.337 152 F C -0.823 175.137 175.800 0.268 0.000 1.112 152 F CA -2.253 55.821 58.000 0.124 0.000 1.192 152 F CB 1.126 40.234 39.000 0.180 0.000 1.185 152 F HN -0.056 nan 8.300 nan 0.000 0.552 153 P HA 0.014 nan 4.420 nan 0.000 0.271 153 P C -0.359 177.190 177.300 0.414 0.000 1.218 153 P CA -0.316 62.986 63.100 0.337 0.000 0.780 153 P CB 0.803 32.593 31.700 0.150 0.000 0.901 154 K N 2.352 122.958 120.400 0.343 0.000 2.211 154 K HA -0.184 4.136 4.320 0.000 0.000 0.204 154 K C 1.305 177.963 176.600 0.097 0.000 1.047 154 K CA 1.484 57.827 56.287 0.092 0.000 0.935 154 K CB -0.714 31.634 32.500 -0.254 0.000 0.728 154 K HN 0.374 nan 8.250 nan 0.000 0.452 155 N N 1.856 120.613 118.700 0.095 0.000 2.289 155 N HA -0.203 4.537 4.740 0.000 0.000 0.184 155 N C 1.246 176.826 175.510 0.117 0.000 1.016 155 N CA 1.071 54.166 53.050 0.074 0.000 0.872 155 N CB -0.281 38.234 38.487 0.047 0.000 0.973 155 N HN 0.347 nan 8.380 nan 0.000 0.433 156 R N 0.295 120.903 120.500 0.180 0.000 2.317 156 R HA 0.241 4.581 4.340 0.000 0.000 0.208 156 R C -0.310 176.207 176.300 0.362 0.000 0.914 156 R CA 0.004 56.239 56.100 0.226 0.000 1.060 156 R CB 0.685 31.044 30.300 0.098 0.000 1.015 156 R HN 0.047 nan 8.270 nan 0.000 0.498 157 V N 2.757 122.871 119.914 0.333 0.000 2.325 157 V HA 0.382 4.502 4.120 0.000 0.000 0.280 157 V C -0.279 175.972 176.094 0.262 0.000 1.016 157 V CA -0.571 61.916 62.300 0.312 0.000 0.818 157 V CB 1.586 33.635 31.823 0.377 0.000 1.019 157 V HN 0.093 nan 8.190 nan 0.000 0.434 158 I N 3.448 124.134 120.570 0.193 0.000 2.433 158 I HA 0.662 4.832 4.170 0.000 0.000 0.292 158 I C 0.767 176.968 176.117 0.140 0.000 1.001 158 I CA -0.548 60.853 61.300 0.168 0.000 1.119 158 I CB 2.088 40.158 38.000 0.116 0.000 1.289 158 I HN 0.637 nan 8.210 nan 0.000 0.438 159 G N 2.221 111.117 108.800 0.160 0.000 2.356 159 G HA2 0.281 4.241 3.960 0.000 0.000 0.298 159 G HA3 0.281 4.241 3.960 0.000 0.000 0.298 159 G C 0.931 175.870 174.900 0.065 0.000 1.145 159 G CA -0.203 44.966 45.100 0.115 0.000 0.850 159 G HN 0.782 nan 8.290 nan 0.000 0.487 160 S N 2.131 117.842 115.700 0.019 0.000 2.402 160 S HA 0.048 4.518 4.470 0.000 0.000 0.233 160 S C 2.019 176.577 174.600 -0.069 0.000 1.030 160 S CA 1.353 59.530 58.200 -0.039 0.000 1.003 160 S CB -0.851 62.305 63.200 -0.073 0.000 0.813 160 S HN 2.297 nan 8.310 nan 0.000 0.477 161 G N 0.576 109.342 108.800 -0.058 0.000 2.627 161 G HA2 -0.356 3.604 3.960 0.000 0.000 0.312 161 G HA3 -0.356 3.604 3.960 0.000 0.000 0.312 161 G C 0.718 175.552 174.900 -0.110 0.000 1.299 161 G CA 0.321 45.405 45.100 -0.026 0.000 0.989 161 G HN 0.918 nan 8.290 nan 0.000 0.547 162 C N 0.938 120.251 119.300 0.021 0.000 2.578 162 C HA 0.235 4.695 4.460 0.000 0.000 0.285 162 C C 2.368 177.372 174.990 0.025 0.000 1.297 162 C CA 0.459 59.511 59.018 0.056 0.000 1.690 162 C CB -1.888 25.913 27.740 0.102 0.000 1.773 162 C HN 0.706 nan 8.230 nan 0.000 0.594 163 N N 1.620 120.319 118.700 -0.001 0.000 2.104 163 N HA -0.151 4.589 4.740 0.000 0.000 0.190 163 N C 1.591 177.094 175.510 -0.011 0.000 1.024 163 N CA 1.363 54.419 53.050 0.010 0.000 0.853 163 N CB -0.183 38.303 38.487 -0.002 0.000 1.008 163 N HN 0.465 nan 8.380 nan 0.000 0.424 164 L N 0.387 121.584 121.223 -0.044 0.000 2.072 164 L HA -0.004 4.336 4.340 0.000 0.000 0.205 164 L C 1.086 177.980 176.870 0.039 0.000 1.079 164 L CA 1.821 56.650 54.840 -0.019 0.000 0.752 164 L CB -0.819 41.203 42.059 -0.062 0.000 0.906 164 L HN 0.089 nan 8.230 nan 0.000 0.436 165 D N -0.632 119.814 120.400 0.076 0.000 2.123 165 D HA -0.165 4.475 4.640 0.000 0.000 0.196 165 D C 2.221 178.587 176.300 0.110 0.000 0.992 165 D CA 1.591 55.667 54.000 0.126 0.000 0.833 165 D CB -0.197 40.704 40.800 0.168 0.000 0.954 165 D HN 0.324 nan 8.370 nan 0.000 0.455 166 S N 0.000 115.727 115.700 0.044 0.000 2.368 166 S HA -0.097 4.373 4.470 0.000 0.000 0.224 166 S C 2.116 176.733 174.600 0.028 0.000 1.029 166 S CA 0.896 59.084 58.200 -0.019 0.000 0.988 166 S CB -0.348 62.740 63.200 -0.188 0.000 0.838 166 S HN 0.372 nan 8.310 nan 0.000 0.462 167 A N 1.958 124.790 122.820 0.019 0.000 1.908 167 A HA -0.160 4.160 4.320 0.000 0.000 0.218 167 A C 2.148 179.790 177.584 0.096 0.000 1.181 167 A CA 1.552 53.612 52.037 0.038 0.000 0.627 167 A CB -0.504 18.511 19.000 0.024 0.000 0.818 167 A HN 0.407 nan 8.150 nan 0.000 0.445 168 R N -2.096 118.468 120.500 0.108 0.000 2.073 168 R HA -0.112 4.228 4.340 0.000 0.000 0.234 168 R C 1.996 178.405 176.300 0.182 0.000 1.134 168 R CA 1.616 57.801 56.100 0.142 0.000 0.952 168 R CB -0.528 29.840 30.300 0.112 0.000 0.850 168 R HN 0.572 nan 8.270 nan 0.000 0.433 169 F N 1.686 121.667 119.950 0.052 0.000 2.091 169 F HA -0.241 4.286 4.527 0.000 0.000 0.299 169 F C 2.293 178.118 175.800 0.041 0.000 1.103 169 F CA 1.628 59.657 58.000 0.050 0.000 1.228 169 F CB 0.029 39.037 39.000 0.014 0.000 0.984 169 F HN -0.118 nan 8.300 nan 0.000 0.477 170 R N -1.234 119.404 120.500 0.231 0.000 2.075 170 R HA -0.224 4.116 4.340 0.000 0.000 0.232 170 R C 2.190 178.504 176.300 0.023 0.000 1.126 170 R CA 1.732 57.900 56.100 0.113 0.000 0.963 170 R CB -1.229 29.105 30.300 0.057 0.000 0.858 170 R HN 0.450 nan 8.270 nan 0.000 0.435 171 Y N 1.921 122.186 120.300 -0.059 0.000 2.128 171 Y HA -0.216 4.334 4.550 0.000 0.000 0.284 171 Y C 1.977 177.810 175.900 -0.111 0.000 1.154 171 Y CA 1.537 59.581 58.100 -0.094 0.000 1.149 171 Y CB -0.428 37.986 38.460 -0.075 0.000 0.976 171 Y HN -0.070 nan 8.280 nan 0.000 0.505 172 L N -0.219 120.838 121.223 -0.276 0.000 2.056 172 L HA -0.220 4.120 4.340 0.000 0.000 0.207 172 L C 2.774 179.421 176.870 -0.372 0.000 1.078 172 L CA 1.737 56.328 54.840 -0.414 0.000 0.749 172 L CB -0.598 41.297 42.059 -0.273 0.000 0.901 172 L HN 0.382 nan 8.230 nan 0.000 0.433 173 M N -0.004 119.430 119.600 -0.276 0.000 2.159 173 M HA -0.121 4.359 4.480 0.000 0.000 0.263 173 M C 2.043 178.314 176.300 -0.048 0.000 1.063 173 M CA 2.164 57.428 55.300 -0.059 0.000 1.110 173 M CB -0.419 32.209 32.600 0.046 0.000 1.374 173 M HN 0.206 nan 8.290 nan 0.000 0.411 174 G N -0.048 108.669 108.800 -0.139 0.000 2.394 174 G HA2 -0.222 3.738 3.960 0.000 0.000 0.215 174 G HA3 -0.222 3.738 3.960 0.000 0.000 0.215 174 G C 1.320 176.108 174.900 -0.187 0.000 1.165 174 G CA 0.844 45.864 45.100 -0.132 0.000 0.784 174 G HN 0.673 nan 8.290 nan 0.000 0.535 175 E N 0.399 120.392 120.200 -0.345 0.000 2.058 175 E HA -0.164 4.186 4.350 0.000 0.000 0.194 175 E C 2.606 179.075 176.600 -0.220 0.000 0.997 175 E CA 0.794 56.987 56.400 -0.345 0.000 0.801 175 E CB -0.126 29.244 29.700 -0.550 0.000 0.746 175 E HN 0.353 nan 8.360 nan 0.000 0.450 176 R N -0.382 119.984 120.500 -0.223 0.000 2.091 176 R HA -0.131 4.209 4.340 0.000 0.000 0.238 176 R C 2.225 178.508 176.300 -0.029 0.000 1.136 176 R CA 1.070 57.072 56.100 -0.163 0.000 0.959 176 R CB -0.145 29.982 30.300 -0.288 0.000 0.856 176 R HN 0.212 nan 8.270 nan 0.000 0.437 177 L N -0.570 120.670 121.223 0.028 0.000 2.492 177 L HA 0.161 4.501 4.340 0.000 0.000 0.223 177 L C 0.975 177.858 176.870 0.021 0.000 1.132 177 L CA 1.210 56.089 54.840 0.066 0.000 0.850 177 L CB -0.543 41.572 42.059 0.094 0.000 0.966 177 L HN 0.473 nan 8.230 nan 0.000 0.454 178 G N 0.038 108.828 108.800 -0.017 0.000 2.298 178 G HA2 -0.181 3.779 3.960 0.000 0.000 0.287 178 G HA3 -0.181 3.779 3.960 0.000 0.000 0.287 178 G C -0.160 174.741 174.900 0.003 0.000 1.075 178 G CA 0.359 45.450 45.100 -0.015 0.000 0.960 178 G HN 0.156 nan 8.290 nan 0.000 0.502 179 V N 0.501 120.412 119.914 -0.005 0.000 3.012 179 V HA 0.426 4.546 4.120 0.000 0.000 0.307 179 V C 0.480 176.587 176.094 0.023 0.000 1.166 179 V CA -1.431 60.885 62.300 0.027 0.000 0.974 179 V CB 2.004 33.845 31.823 0.031 0.000 1.040 179 V HN 0.528 nan 8.190 nan 0.000 0.428 180 H N 5.198 124.260 119.070 -0.013 0.000 2.972 180 H HA 0.083 4.639 4.556 0.000 0.000 0.343 180 H C -1.788 173.525 175.328 -0.025 0.000 1.054 180 H CA -0.695 55.348 56.048 -0.009 0.000 1.412 180 H CB 2.041 31.802 29.762 -0.001 0.000 1.385 180 H HN 0.337 nan 8.280 nan 0.000 0.600 181 P HA -0.178 nan 4.420 nan 0.000 0.219 181 P C 1.762 179.093 177.300 0.053 0.000 1.146 181 P CA 0.502 63.558 63.100 -0.074 0.000 0.808 181 P CB 0.329 31.962 31.700 -0.111 0.000 0.779 182 L N -0.872 120.546 121.223 0.324 0.000 2.131 182 L HA -0.065 4.275 4.340 0.000 0.000 0.210 182 L C 1.842 178.683 176.870 -0.048 0.000 1.092 182 L CA 1.930 56.856 54.840 0.144 0.000 0.759 182 L CB -1.765 40.373 42.059 0.131 0.000 0.903 182 L HN -0.039 nan 8.230 nan 0.000 0.435 183 S N -1.953 113.727 115.700 -0.034 0.000 2.575 183 S HA 0.055 4.525 4.470 0.000 0.000 0.215 183 S C 0.683 175.101 174.600 -0.303 0.000 0.966 183 S CA -0.346 57.783 58.200 -0.119 0.000 0.911 183 S CB -0.047 63.165 63.200 0.019 0.000 0.780 183 S HN 0.315 nan 8.310 nan 0.000 0.514 184 C N 3.448 122.561 119.300 -0.311 0.000 2.295 184 C HA 0.508 4.968 4.460 0.000 0.000 0.331 184 C C 0.102 174.867 174.990 -0.375 0.000 1.280 184 C CA -1.080 57.803 59.018 -0.224 0.000 1.746 184 C CB -0.390 27.321 27.740 -0.047 0.000 2.328 184 C HN 0.475 nan 8.230 nan 0.000 0.521 185 H N 1.303 120.436 119.070 0.106 0.000 2.489 185 H HA 0.712 5.268 4.556 0.000 0.000 0.343 185 H C 0.172 175.571 175.328 0.119 0.000 1.086 185 H CA -0.061 56.043 56.048 0.094 0.000 1.198 185 H CB 2.065 31.924 29.762 0.162 0.000 1.490 185 H HN 0.967 nan 8.280 nan 0.000 0.504 186 G N 1.762 110.596 108.800 0.056 0.000 2.655 186 G HA2 0.311 4.271 3.960 0.000 0.000 0.296 186 G HA3 0.311 4.271 3.960 0.000 0.000 0.296 186 G C -2.229 172.392 174.900 -0.466 0.000 1.485 186 G CA -0.893 44.177 45.100 -0.051 0.000 0.869 186 G HN 0.364 nan 8.290 nan 0.000 0.540 187 W N 1.046 122.119 121.300 -0.378 0.000 2.587 187 W HA 0.606 5.266 4.660 -0.000 0.000 0.324 187 W C -0.346 175.914 176.519 -0.431 0.000 1.040 187 W CA -0.865 56.296 57.345 -0.307 0.000 1.222 187 W CB 2.414 31.764 29.460 -0.182 0.000 1.381 187 W HN 0.330 nan 8.180 nan 0.000 0.483 188 V N 5.589 125.414 119.914 -0.148 0.000 2.384 188 V HA 0.433 4.553 4.120 0.000 0.000 0.287 188 V C -0.292 175.811 176.094 0.015 0.000 1.020 188 V CA -0.673 61.559 62.300 -0.113 0.000 0.850 188 V CB 0.764 32.576 31.823 -0.018 0.000 0.987 188 V HN 0.337 nan 8.190 nan 0.000 0.436 189 L N 3.074 124.293 121.223 -0.006 0.000 2.267 189 L HA 1.058 5.398 4.340 0.000 0.000 0.264 189 L C 0.855 177.731 176.870 0.009 0.000 1.021 189 L CA 0.807 55.656 54.840 0.014 0.000 0.861 189 L CB 1.120 43.156 42.059 -0.038 0.000 1.443 189 L HN 0.878 nan 8.230 nan 0.000 0.475 190 G N 0.052 108.851 108.800 -0.002 0.000 2.499 190 G HA2 -0.202 3.758 3.960 0.000 0.000 0.232 190 G HA3 -0.202 3.758 3.960 0.000 0.000 0.232 190 G C -0.169 174.771 174.900 0.067 0.000 1.251 190 G CA 0.023 45.129 45.100 0.010 0.000 0.917 190 G HN 0.757 nan 8.290 nan 0.000 0.580 191 E N 0.396 120.642 120.200 0.076 0.000 2.414 191 E HA 0.199 4.549 4.350 0.000 0.000 0.263 191 E C 0.168 176.850 176.600 0.137 0.000 1.000 191 E CA -0.090 56.371 56.400 0.102 0.000 0.914 191 E CB 0.221 29.966 29.700 0.075 0.000 0.948 191 E HN 0.684 nan 8.360 nan 0.000 0.444 192 H N 3.899 123.002 119.070 0.055 0.000 3.092 192 H HA 0.381 4.937 4.556 0.000 0.000 0.263 192 H C -0.160 175.190 175.328 0.036 0.000 1.611 192 H CA 0.786 56.860 56.048 0.044 0.000 1.457 192 H CB -0.316 29.467 29.762 0.035 0.000 1.731 192 H HN 0.610 nan 8.280 nan 0.000 0.532 193 G N 2.726 111.435 108.800 -0.151 0.000 2.441 193 G HA2 -0.096 3.864 3.960 0.000 0.000 0.225 193 G HA3 -0.096 3.864 3.960 0.000 0.000 0.225 193 G C -0.009 174.881 174.900 -0.017 0.000 1.200 193 G CA -0.158 44.838 45.100 -0.172 0.000 0.947 193 G HN 0.319 nan 8.290 nan 0.000 0.484 194 D N 0.363 120.785 120.400 0.037 0.000 2.144 194 D HA -0.036 4.604 4.640 0.000 0.000 0.199 194 D C 2.533 178.892 176.300 0.099 0.000 0.984 194 D CA 2.070 56.117 54.000 0.079 0.000 0.834 194 D CB 0.022 40.867 40.800 0.075 0.000 0.955 194 D HN 0.387 nan 8.370 nan 0.000 0.465 195 S N -0.493 115.259 115.700 0.086 0.000 2.660 195 S HA 0.130 4.600 4.470 0.000 0.000 0.227 195 S C 0.658 175.325 174.600 0.112 0.000 0.948 195 S CA -0.478 57.781 58.200 0.098 0.000 0.948 195 S CB -0.462 62.780 63.200 0.070 0.000 0.779 195 S HN 0.136 nan 8.310 nan 0.000 0.487 196 S N 0.957 116.749 115.700 0.154 0.000 2.580 196 S HA 0.463 4.933 4.470 0.000 0.000 0.266 196 S C -0.107 174.578 174.600 0.142 0.000 1.354 196 S CA -0.557 57.743 58.200 0.166 0.000 1.008 196 S CB 0.669 64.004 63.200 0.225 0.000 0.898 196 S HN 0.311 nan 8.310 nan 0.000 0.555 197 V N 2.932 122.850 119.914 0.007 0.000 2.443 197 V HA 0.463 4.583 4.120 0.000 0.000 0.293 197 V C -2.494 173.410 176.094 -0.317 0.000 1.021 197 V CA -1.840 60.356 62.300 -0.172 0.000 0.848 197 V CB 1.580 33.328 31.823 -0.125 0.000 0.998 197 V HN 0.860 nan 8.190 nan 0.000 0.424 198 P HA 0.201 nan 4.420 nan 0.000 0.284 198 P C -0.220 176.509 177.300 -0.953 0.000 1.343 198 P CA -0.162 62.400 63.100 -0.897 0.000 0.826 198 P CB 1.193 32.092 31.700 -1.335 0.000 0.956 199 V N 5.151 124.723 119.914 -0.571 0.000 2.242 199 V HA -0.011 4.109 4.120 0.000 0.000 0.242 199 V C 1.194 177.120 176.094 -0.281 0.000 1.240 199 V CA -0.063 62.038 62.300 -0.330 0.000 1.211 199 V CB -1.440 30.291 31.823 -0.153 0.000 1.338 199 V HN 0.576 nan 8.190 nan 0.000 0.499 200 W N 2.079 123.363 121.300 -0.026 0.000 2.313 200 W HA -0.264 4.396 4.660 0.000 0.000 0.293 200 W C 2.611 179.136 176.519 0.010 0.000 1.216 200 W CA 1.302 58.652 57.345 0.009 0.000 1.223 200 W CB -0.508 28.967 29.460 0.025 0.000 1.138 200 W HN 0.687 nan 8.180 nan 0.000 0.535 201 S N -0.567 115.242 115.700 0.182 0.000 2.481 201 S HA 0.040 4.510 4.470 0.000 0.000 0.231 201 S C 1.890 176.533 174.600 0.071 0.000 0.996 201 S CA 0.965 59.231 58.200 0.111 0.000 0.942 201 S CB -0.715 62.527 63.200 0.070 0.000 0.768 201 S HN 0.252 nan 8.310 nan 0.000 0.520 202 G N 0.772 109.608 108.800 0.059 0.000 2.623 202 G HA2 0.177 4.137 3.960 0.000 0.000 0.214 202 G HA3 0.177 4.137 3.960 0.000 0.000 0.214 202 G C 0.431 175.431 174.900 0.167 0.000 1.138 202 G CA -0.284 44.863 45.100 0.079 0.000 0.794 202 G HN 0.557 nan 8.290 nan 0.000 0.535 203 M N 2.634 122.325 119.600 0.152 0.000 2.268 203 M HA 0.209 4.689 4.480 0.000 0.000 0.349 203 M C -0.404 175.986 176.300 0.150 0.000 1.485 203 M CA 0.131 55.539 55.300 0.181 0.000 1.094 203 M CB 0.151 32.878 32.600 0.210 0.000 1.843 203 M HN 0.410 nan 8.290 nan 0.000 0.460 204 N N 3.269 122.080 118.700 0.185 0.000 3.043 204 N HA 0.343 5.083 4.740 0.000 0.000 0.243 204 N C -2.298 173.339 175.510 0.212 0.000 1.347 204 N CA -0.852 52.294 53.050 0.159 0.000 0.896 204 N CB 1.409 39.983 38.487 0.146 0.000 1.501 204 N HN 0.437 nan 8.380 nan 0.000 0.504 205 V N 0.775 120.781 119.914 0.154 0.000 2.487 205 V HA 0.693 4.813 4.120 0.000 0.000 0.298 205 V C 0.940 177.122 176.094 0.146 0.000 1.028 205 V CA 0.124 62.519 62.300 0.159 0.000 0.860 205 V CB 0.589 32.463 31.823 0.086 0.000 0.991 205 V HN 1.244 nan 8.190 nan 0.000 0.427 206 A N 3.890 126.820 122.820 0.182 0.000 2.860 206 A HA 0.007 4.327 4.320 0.000 0.000 0.267 206 A C 1.734 179.367 177.584 0.081 0.000 1.421 206 A CA 1.367 53.473 52.037 0.115 0.000 0.831 206 A CB -1.636 17.412 19.000 0.081 0.000 1.041 206 A HN 2.693 nan 8.150 nan 0.000 0.623 207 G N -3.120 105.734 108.800 0.091 0.000 2.179 207 G HA2 0.076 4.036 3.960 0.000 0.000 0.260 207 G HA3 0.076 4.036 3.960 0.000 0.000 0.260 207 G C 1.116 176.044 174.900 0.047 0.000 0.977 207 G CA 1.062 46.191 45.100 0.047 0.000 0.641 207 G HN 2.454 nan 8.290 nan 0.000 0.533 208 V N 0.473 120.422 119.914 0.058 0.000 2.432 208 V HA 0.786 4.906 4.120 0.000 0.000 0.275 208 V C 0.740 176.861 176.094 0.045 0.000 1.043 208 V CA 0.294 62.620 62.300 0.043 0.000 0.925 208 V CB 1.472 33.316 31.823 0.035 0.000 0.985 208 V HN 1.106 nan 8.190 nan 0.000 0.466 209 S N 4.869 120.591 115.700 0.036 0.000 2.525 209 S HA 0.202 4.672 4.470 0.000 0.000 0.285 209 S C 0.776 175.390 174.600 0.024 0.000 1.283 209 S CA -0.364 57.859 58.200 0.039 0.000 1.072 209 S CB 0.554 63.775 63.200 0.034 0.000 0.867 209 S HN 0.782 nan 8.310 nan 0.000 0.492 210 L N 5.379 126.610 121.223 0.014 0.000 2.240 210 L HA 0.199 4.539 4.340 0.000 0.000 0.211 210 L C 2.368 179.224 176.870 -0.022 0.000 1.106 210 L CA 1.371 56.182 54.840 -0.048 0.000 0.793 210 L CB -0.446 41.520 42.059 -0.156 0.000 0.927 210 L HN 0.701 nan 8.230 nan 0.000 0.446 211 K N -1.099 119.318 120.400 0.028 0.000 2.155 211 K HA -0.101 4.219 4.320 0.000 0.000 0.203 211 K C 1.920 178.542 176.600 0.037 0.000 1.052 211 K CA 1.318 57.633 56.287 0.047 0.000 0.948 211 K CB 0.076 32.629 32.500 0.089 0.000 0.728 211 K HN 0.175 nan 8.250 nan 0.000 0.448 212 T N 1.455 116.027 114.554 0.030 0.000 2.777 212 T HA -0.098 4.252 4.350 0.000 0.000 0.266 212 T C 1.527 176.236 174.700 0.016 0.000 1.040 212 T CA 0.849 62.961 62.100 0.019 0.000 1.141 212 T CB -0.069 68.810 68.868 0.018 0.000 0.868 212 T HN 0.073 nan 8.240 nan 0.000 0.444 213 L N 0.220 121.457 121.223 0.024 0.000 2.141 213 L HA 0.083 4.423 4.340 0.000 0.000 0.209 213 L C 0.974 177.874 176.870 0.050 0.000 1.094 213 L CA 1.655 56.512 54.840 0.029 0.000 0.763 213 L CB -0.366 41.709 42.059 0.028 0.000 0.908 213 L HN 0.357 nan 8.230 nan 0.000 0.437 214 H N -1.538 117.496 119.070 -0.059 0.000 2.379 214 H HA 0.249 4.805 4.556 0.000 0.000 0.229 214 H C -1.933 173.353 175.328 -0.070 0.000 1.423 214 H CA -1.668 54.339 56.048 -0.069 0.000 1.375 214 H CB 0.689 30.379 29.762 -0.119 0.000 1.592 214 H HN -0.061 nan 8.280 nan 0.000 0.507 215 P HA -0.230 nan 4.420 nan 0.000 0.218 215 P C 0.935 178.207 177.300 -0.047 0.000 1.152 215 P CA 1.407 64.477 63.100 -0.051 0.000 0.857 215 P CB 0.354 32.011 31.700 -0.071 0.000 0.787 216 D N -1.180 119.166 120.400 -0.090 0.000 2.350 216 D HA -0.045 4.595 4.640 0.000 0.000 0.216 216 D C 0.940 177.256 176.300 0.026 0.000 0.968 216 D CA 0.197 54.175 54.000 -0.037 0.000 0.894 216 D CB -0.486 40.272 40.800 -0.070 0.000 0.909 216 D HN 0.154 nan 8.370 nan 0.000 0.520 217 L N 0.637 121.938 121.223 0.130 0.000 2.615 217 L HA 0.076 4.416 4.340 0.000 0.000 0.284 217 L C 1.299 177.899 176.870 -0.450 0.000 1.237 217 L CA 1.192 55.974 54.840 -0.097 0.000 0.905 217 L CB 0.196 42.189 42.059 -0.110 0.000 1.149 217 L HN 0.314 nan 8.230 nan 0.000 0.499 218 G N 2.033 110.298 108.800 -0.891 0.000 2.160 218 G HA2 -0.252 3.708 3.960 0.000 0.000 0.251 218 G HA3 -0.252 3.708 3.960 0.000 0.000 0.251 218 G C 0.336 174.818 174.900 -0.696 0.000 1.008 218 G CA 0.279 44.357 45.100 -1.704 0.000 0.724 218 G HN 0.886 nan 8.290 nan 0.000 0.514 219 T N -0.479 113.866 114.554 -0.348 0.000 2.907 219 T HA 0.466 4.816 4.350 0.000 0.000 0.292 219 T C 0.544 175.201 174.700 -0.072 0.000 1.043 219 T CA -0.435 61.572 62.100 -0.156 0.000 1.003 219 T CB 1.366 70.170 68.868 -0.107 0.000 1.084 219 T HN 0.036 nan 8.240 nan 0.000 0.483 220 D N 1.314 121.694 120.400 -0.032 0.000 2.392 220 D HA -0.020 4.620 4.640 0.000 0.000 0.228 220 D C 1.155 177.455 176.300 0.001 0.000 1.003 220 D CA 0.676 54.673 54.000 -0.004 0.000 0.917 220 D CB 0.443 41.248 40.800 0.008 0.000 0.890 220 D HN 0.213 nan 8.370 nan 0.000 0.532 221 K N 0.738 121.135 120.400 -0.004 0.000 2.370 221 K HA 0.027 4.347 4.320 0.000 0.000 0.194 221 K C 0.238 176.854 176.600 0.027 0.000 1.070 221 K CA -0.001 56.289 56.287 0.005 0.000 0.998 221 K CB 0.035 32.531 32.500 -0.008 0.000 0.911 221 K HN 0.199 nan 8.250 nan 0.000 0.533 222 D N 1.389 121.820 120.400 0.051 0.000 2.450 222 D HA -0.004 4.636 4.640 0.000 0.000 0.247 222 D C 0.383 176.760 176.300 0.129 0.000 1.162 222 D CA 0.128 54.216 54.000 0.146 0.000 0.879 222 D CB 0.821 41.803 40.800 0.304 0.000 1.163 222 D HN -0.144 nan 8.370 nan 0.000 0.472 223 K N 1.701 122.182 120.400 0.136 0.000 2.362 223 K HA -0.089 4.231 4.320 0.000 0.000 0.200 223 K C 1.108 177.764 176.600 0.093 0.000 1.046 223 K CA 0.835 57.177 56.287 0.092 0.000 0.952 223 K CB 0.111 32.658 32.500 0.079 0.000 0.753 223 K HN 0.551 nan 8.250 nan 0.000 0.466 224 E N 0.676 120.971 120.200 0.159 0.000 2.478 224 E HA -0.018 4.332 4.350 0.000 0.000 0.194 224 E C -0.338 176.255 176.600 -0.012 0.000 1.045 224 E CA -0.067 56.395 56.400 0.103 0.000 0.868 224 E CB 0.326 30.174 29.700 0.246 0.000 0.885 224 E HN 0.138 nan 8.360 nan 0.000 0.505 225 Q N -1.123 118.710 119.800 0.054 0.000 2.439 225 Q HA -0.220 4.120 4.340 0.000 0.000 0.325 225 Q C -0.402 175.584 176.000 -0.023 0.000 1.372 225 Q CA 0.611 56.420 55.803 0.010 0.000 0.909 225 Q CB -1.930 26.791 28.738 -0.029 0.000 1.167 225 Q HN 0.519 nan 8.270 nan 0.000 0.418 226 W N 0.365 121.617 121.300 -0.080 0.000 2.611 226 W HA -0.079 4.581 4.660 0.000 0.000 0.251 226 W C 2.176 178.761 176.519 0.110 0.000 1.265 226 W CA 1.183 58.513 57.345 -0.025 0.000 1.295 226 W CB 0.073 29.488 29.460 -0.074 0.000 1.129 226 W HN 0.331 nan 8.180 nan 0.000 0.630 227 K N 0.611 121.125 120.400 0.191 0.000 2.217 227 K HA -0.158 4.162 4.320 0.000 0.000 0.202 227 K C 1.733 178.532 176.600 0.331 0.000 1.051 227 K CA 1.190 57.667 56.287 0.316 0.000 0.952 227 K CB 0.059 32.653 32.500 0.157 0.000 0.736 227 K HN -0.055 nan 8.250 nan 0.000 0.453 228 E N 0.436 120.729 120.200 0.155 0.000 2.153 228 E HA -0.153 4.197 4.350 0.000 0.000 0.194 228 E C 1.990 178.640 176.600 0.083 0.000 0.988 228 E CA 0.941 57.389 56.400 0.080 0.000 0.811 228 E CB -0.168 29.519 29.700 -0.022 0.000 0.746 228 E HN 0.155 nan 8.360 nan 0.000 0.466 229 V N 0.879 120.849 119.914 0.094 0.000 2.343 229 V HA -0.267 3.853 4.120 0.000 0.000 0.247 229 V C 2.373 178.578 176.094 0.185 0.000 1.051 229 V CA 2.173 64.486 62.300 0.022 0.000 1.036 229 V CB -0.628 31.146 31.823 -0.081 0.000 0.654 229 V HN 0.305 nan 8.190 nan 0.000 0.451 230 H N 0.042 119.321 119.070 0.348 0.000 2.428 230 H HA -0.045 4.511 4.556 0.000 0.000 0.296 230 H C 2.226 177.687 175.328 0.222 0.000 1.062 230 H CA 1.369 57.627 56.048 0.351 0.000 1.350 230 H CB 0.090 30.104 29.762 0.420 0.000 1.403 230 H HN 0.103 nan 8.280 nan 0.000 0.533 231 K N 0.519 120.994 120.400 0.124 0.000 2.057 231 K HA -0.103 4.217 4.320 0.000 0.000 0.206 231 K C 2.178 178.767 176.600 -0.018 0.000 1.050 231 K CA 1.325 57.624 56.287 0.020 0.000 0.935 231 K CB -0.194 32.352 32.500 0.076 0.000 0.715 231 K HN 0.571 nan 8.250 nan 0.000 0.439 232 Q N 0.315 120.119 119.800 0.006 0.000 2.170 232 Q HA -0.098 4.242 4.340 0.000 0.000 0.203 232 Q C 2.078 178.080 176.000 0.003 0.000 0.976 232 Q CA 1.045 56.852 55.803 0.005 0.000 0.858 232 Q CB -0.041 28.695 28.738 -0.004 0.000 0.907 232 Q HN 0.030 nan 8.270 nan 0.000 0.433 233 V N 0.051 119.956 119.914 -0.014 0.000 2.295 233 V HA -0.231 3.889 4.120 0.000 0.000 0.246 233 V C 2.198 178.256 176.094 -0.060 0.000 1.049 233 V CA 1.450 63.746 62.300 -0.007 0.000 1.024 233 V CB -0.459 31.395 31.823 0.052 0.000 0.648 233 V HN 0.181 nan 8.190 nan 0.000 0.447 234 V N -0.139 119.677 119.914 -0.162 0.000 2.358 234 V HA -0.234 3.886 4.120 0.000 0.000 0.246 234 V C 2.273 178.419 176.094 0.086 0.000 1.047 234 V CA 1.928 64.182 62.300 -0.077 0.000 1.035 234 V CB -0.622 31.134 31.823 -0.111 0.000 0.658 234 V HN 0.606 nan 8.190 nan 0.000 0.452 235 E N 0.329 120.582 120.200 0.089 0.000 2.478 235 E HA -0.106 4.244 4.350 0.000 0.000 0.198 235 E C 2.229 178.945 176.600 0.193 0.000 1.046 235 E CA 0.913 57.435 56.400 0.204 0.000 0.870 235 E CB -0.077 29.681 29.700 0.096 0.000 0.818 235 E HN 0.771 nan 8.360 nan 0.000 0.527 236 S N 0.855 116.592 115.700 0.062 0.000 2.355 236 S HA -0.160 4.310 4.470 0.000 0.000 0.222 236 S C 2.275 176.846 174.600 -0.049 0.000 1.031 236 S CA 0.860 59.068 58.200 0.012 0.000 0.993 236 S CB -0.215 62.989 63.200 0.007 0.000 0.859 236 S HN 0.264 nan 8.310 nan 0.000 0.453 237 A N 1.303 124.013 122.820 -0.182 0.000 1.873 237 A HA -0.045 4.275 4.320 0.000 0.000 0.218 237 A C 2.064 179.474 177.584 -0.290 0.000 1.193 237 A CA 1.763 53.609 52.037 -0.318 0.000 0.629 237 A CB -1.422 17.238 19.000 -0.566 0.000 0.826 237 A HN 0.721 nan 8.150 nan 0.000 0.447 238 Y N 0.246 120.532 120.300 -0.024 0.000 2.145 238 Y HA -0.193 4.357 4.550 0.000 0.000 0.286 238 Y C 2.630 178.516 175.900 -0.023 0.000 1.145 238 Y CA 1.197 59.284 58.100 -0.022 0.000 1.148 238 Y CB -0.421 38.026 38.460 -0.022 0.000 0.981 238 Y HN 0.247 nan 8.280 nan 0.000 0.507 239 E N 0.249 120.535 120.200 0.142 0.000 2.070 239 E HA -0.179 4.171 4.350 0.000 0.000 0.197 239 E C 2.415 179.024 176.600 0.016 0.000 1.004 239 E CA 1.584 58.023 56.400 0.065 0.000 0.805 239 E CB -0.751 28.977 29.700 0.046 0.000 0.744 239 E HN 0.355 nan 8.360 nan 0.000 0.451 240 V N 1.391 121.295 119.914 -0.016 0.000 2.358 240 V HA -0.198 3.922 4.120 0.000 0.000 0.246 240 V C 2.465 178.513 176.094 -0.077 0.000 1.047 240 V CA 1.274 63.539 62.300 -0.059 0.000 1.035 240 V CB -0.420 31.355 31.823 -0.079 0.000 0.658 240 V HN 0.163 nan 8.190 nan 0.000 0.452 241 I N -0.062 120.475 120.570 -0.055 0.000 2.286 241 I HA -0.245 3.925 4.170 0.000 0.000 0.248 241 I C 2.577 178.690 176.117 -0.007 0.000 1.115 241 I CA 1.580 62.858 61.300 -0.036 0.000 1.392 241 I CB -0.354 37.642 38.000 -0.006 0.000 1.065 241 I HN 0.258 nan 8.210 nan 0.000 0.418 242 K N 0.644 121.054 120.400 0.017 0.000 2.148 242 K HA -0.177 4.143 4.320 0.000 0.000 0.204 242 K C 2.031 178.630 176.600 -0.002 0.000 1.050 242 K CA 1.254 57.553 56.287 0.021 0.000 0.942 242 K CB 0.188 32.709 32.500 0.035 0.000 0.724 242 K HN 0.165 nan 8.250 nan 0.000 0.446 243 L N 1.202 122.413 121.223 -0.021 0.000 2.102 243 L HA -0.064 4.276 4.340 0.000 0.000 0.202 243 L C 1.956 178.792 176.870 -0.056 0.000 1.076 243 L CA 1.812 56.633 54.840 -0.032 0.000 0.761 243 L CB -0.506 41.531 42.059 -0.037 0.000 0.921 243 L HN 0.253 nan 8.230 nan 0.000 0.444 244 K N -2.184 118.149 120.400 -0.113 0.000 2.402 244 K HA 0.430 4.750 4.320 0.000 0.000 0.204 244 K C 1.180 177.650 176.600 -0.217 0.000 1.056 244 K CA 0.708 56.880 56.287 -0.191 0.000 1.069 244 K CB 0.734 33.047 32.500 -0.312 0.000 0.888 244 K HN 0.127 nan 8.250 nan 0.000 0.546 245 G N 0.905 109.650 108.800 -0.092 0.000 2.284 245 G HA2 -0.308 3.652 3.960 0.000 0.000 0.230 245 G HA3 -0.308 3.652 3.960 0.000 0.000 0.230 245 G C -0.083 174.920 174.900 0.171 0.000 1.021 245 G CA 0.524 45.669 45.100 0.074 0.000 0.619 245 G HN 0.548 nan 8.290 nan 0.000 0.510 246 Y N -1.802 118.470 120.300 -0.047 0.000 2.818 246 Y HA 0.670 5.220 4.550 0.000 0.000 0.341 246 Y C -0.311 175.535 175.900 -0.090 0.000 1.283 246 Y CA -0.530 57.527 58.100 -0.072 0.000 1.075 246 Y CB 0.393 38.801 38.460 -0.088 0.000 1.370 246 Y HN 0.843 nan 8.280 nan 0.000 0.448 247 T N -1.481 113.085 114.554 0.020 0.000 2.887 247 T HA 0.691 5.041 4.350 0.000 0.000 0.288 247 T C -0.033 174.653 174.700 -0.024 0.000 1.021 247 T CA 0.070 62.121 62.100 -0.081 0.000 1.000 247 T CB 1.737 70.569 68.868 -0.059 0.000 1.034 247 T HN 1.527 nan 8.240 nan 0.000 0.467 248 S N 0.404 116.000 115.700 -0.173 0.000 3.640 248 S HA 0.103 4.573 4.470 0.000 0.000 0.246 248 S C 1.182 175.632 174.600 -0.250 0.000 1.133 248 S CA -0.510 57.521 58.200 -0.282 0.000 0.882 248 S CB -0.783 62.111 63.200 -0.509 0.000 1.015 248 S HN 0.781 nan 8.310 nan 0.000 0.469 249 W N 2.932 124.245 121.300 0.021 0.000 2.355 249 W HA 0.213 4.873 4.660 0.000 0.000 0.309 249 W C 3.008 179.515 176.519 -0.020 0.000 1.206 249 W CA 0.868 58.211 57.345 -0.004 0.000 1.284 249 W CB -0.400 29.044 29.460 -0.026 0.000 1.145 249 W HN 0.520 nan 8.180 nan 0.000 0.502 250 A N 0.263 123.186 122.820 0.172 0.000 1.902 250 A HA -0.191 4.129 4.320 0.000 0.000 0.217 250 A C 1.896 179.507 177.584 0.045 0.000 1.181 250 A CA 1.775 53.859 52.037 0.079 0.000 0.623 250 A CB -0.888 18.126 19.000 0.024 0.000 0.818 250 A HN 0.285 nan 8.150 nan 0.000 0.443 251 I N 0.116 120.698 120.570 0.020 0.000 2.439 251 I HA -0.026 4.144 4.170 0.000 0.000 0.251 251 I C 2.226 178.345 176.117 0.005 0.000 1.139 251 I CA 1.460 62.756 61.300 -0.007 0.000 1.438 251 I CB -0.715 37.270 38.000 -0.025 0.000 1.085 251 I HN 0.192 nan 8.210 nan 0.000 0.427 252 G N 0.751 109.566 108.800 0.025 0.000 2.440 252 G HA2 -0.233 3.727 3.960 0.000 0.000 0.218 252 G HA3 -0.233 3.727 3.960 0.000 0.000 0.218 252 G C 1.681 176.618 174.900 0.061 0.000 1.154 252 G CA 1.172 46.300 45.100 0.046 0.000 0.767 252 G HN 0.465 nan 8.290 nan 0.000 0.552 253 L N 0.552 121.822 121.223 0.079 0.000 2.156 253 L HA -0.013 4.327 4.340 0.000 0.000 0.208 253 L C 3.090 179.980 176.870 0.032 0.000 1.095 253 L CA 1.118 55.995 54.840 0.062 0.000 0.770 253 L CB -0.234 41.865 42.059 0.067 0.000 0.914 253 L HN 0.381 nan 8.230 nan 0.000 0.439 254 S N -0.447 115.263 115.700 0.017 0.000 2.371 254 S HA -0.115 4.355 4.470 0.000 0.000 0.224 254 S C 1.976 176.559 174.600 -0.030 0.000 1.029 254 S CA 1.009 59.205 58.200 -0.006 0.000 0.978 254 S CB -0.062 63.127 63.200 -0.019 0.000 0.833 254 S HN 0.154 nan 8.310 nan 0.000 0.466 255 V N 2.387 122.288 119.914 -0.022 0.000 2.343 255 V HA -0.115 4.005 4.120 0.000 0.000 0.247 255 V C 2.963 179.044 176.094 -0.021 0.000 1.051 255 V CA 1.757 64.040 62.300 -0.028 0.000 1.036 255 V CB -1.389 30.425 31.823 -0.016 0.000 0.654 255 V HN 0.625 nan 8.190 nan 0.000 0.451 256 A N -0.020 122.801 122.820 0.002 0.000 1.940 256 A HA -0.321 3.999 4.320 0.000 0.000 0.219 256 A C 2.029 179.613 177.584 -0.000 0.000 1.176 256 A CA 2.249 54.292 52.037 0.010 0.000 0.631 256 A CB -0.693 18.326 19.000 0.031 0.000 0.814 256 A HN 0.610 nan 8.150 nan 0.000 0.446 257 D N -0.258 120.137 120.400 -0.009 0.000 2.117 257 D HA -0.111 4.529 4.640 0.000 0.000 0.197 257 D C 1.841 178.080 176.300 -0.103 0.000 0.987 257 D CA 1.224 55.220 54.000 -0.007 0.000 0.829 257 D CB -0.167 40.646 40.800 0.021 0.000 0.961 257 D HN 0.443 nan 8.370 nan 0.000 0.460 258 L N -0.051 121.056 121.223 -0.193 0.000 2.044 258 L HA -0.041 4.299 4.340 0.000 0.000 0.205 258 L C 2.640 179.439 176.870 -0.119 0.000 1.075 258 L CA 1.025 55.690 54.840 -0.291 0.000 0.747 258 L CB -0.631 41.296 42.059 -0.219 0.000 0.903 258 L HN 0.051 nan 8.230 nan 0.000 0.435 259 A N -0.139 122.647 122.820 -0.057 0.000 1.908 259 A HA -0.287 4.033 4.320 0.000 0.000 0.218 259 A C 2.263 179.849 177.584 0.003 0.000 1.181 259 A CA 2.071 54.100 52.037 -0.014 0.000 0.627 259 A CB -0.572 18.427 19.000 -0.001 0.000 0.818 259 A HN 0.489 nan 8.150 nan 0.000 0.445 260 E N -0.222 119.982 120.200 0.007 0.000 2.051 260 E HA -0.146 4.204 4.350 0.000 0.000 0.192 260 E C 2.186 178.817 176.600 0.051 0.000 0.991 260 E CA 1.357 57.776 56.400 0.033 0.000 0.799 260 E CB -0.087 29.640 29.700 0.045 0.000 0.748 260 E HN 0.573 nan 8.360 nan 0.000 0.449 261 S N 0.476 116.216 115.700 0.067 0.000 2.382 261 S HA -0.135 4.335 4.470 0.000 0.000 0.228 261 S C 1.949 176.592 174.600 0.072 0.000 1.027 261 S CA 0.988 59.255 58.200 0.112 0.000 0.991 261 S CB -0.172 63.168 63.200 0.233 0.000 0.823 261 S HN 0.270 nan 8.310 nan 0.000 0.469 262 I N 1.141 121.736 120.570 0.042 0.000 2.163 262 I HA -0.161 4.009 4.170 0.000 0.000 0.240 262 I C 2.363 178.502 176.117 0.036 0.000 1.081 262 I CA 0.990 62.314 61.300 0.039 0.000 1.353 262 I CB -0.263 37.755 38.000 0.030 0.000 1.054 262 I HN 0.261 nan 8.210 nan 0.000 0.407 263 M N 0.269 119.887 119.600 0.032 0.000 2.229 263 M HA -0.148 4.332 4.480 0.000 0.000 0.264 263 M C 1.723 178.041 176.300 0.030 0.000 1.063 263 M CA 1.692 57.009 55.300 0.029 0.000 1.114 263 M CB -0.907 31.708 32.600 0.026 0.000 1.387 263 M HN 0.153 nan 8.290 nan 0.000 0.420 264 K N -0.105 120.316 120.400 0.035 0.000 2.410 264 K HA 0.056 4.376 4.320 0.000 0.000 0.200 264 K C 0.229 176.851 176.600 0.037 0.000 1.023 264 K CA -0.209 56.099 56.287 0.035 0.000 1.149 264 K CB -0.119 32.405 32.500 0.039 0.000 0.859 264 K HN 0.176 nan 8.250 nan 0.000 0.514 265 N N 1.471 120.195 118.700 0.039 0.000 2.716 265 N HA -0.208 4.532 4.740 0.000 0.000 0.250 265 N C 0.267 175.804 175.510 0.046 0.000 1.033 265 N CA 0.242 53.316 53.050 0.040 0.000 0.727 265 N CB -1.249 37.256 38.487 0.030 0.000 0.950 265 N HN 0.288 nan 8.380 nan 0.000 0.541 266 L N -0.173 121.086 121.223 0.060 0.000 2.141 266 L HA -0.015 4.325 4.340 0.000 0.000 0.209 266 L C 1.307 178.213 176.870 0.059 0.000 1.094 266 L CA 1.044 55.922 54.840 0.063 0.000 0.763 266 L CB -0.184 41.927 42.059 0.086 0.000 0.908 266 L HN 0.385 nan 8.230 nan 0.000 0.437 267 R N 0.235 120.776 120.500 0.068 0.000 3.422 267 R HA -0.172 4.168 4.340 0.000 0.000 0.267 267 R C -0.001 176.332 176.300 0.054 0.000 1.074 267 R CA 0.351 56.487 56.100 0.059 0.000 0.718 267 R CB -1.518 28.804 30.300 0.037 0.000 1.157 267 R HN 0.414 nan 8.270 nan 0.000 0.440 268 R N -0.223 120.321 120.500 0.073 0.000 2.543 268 R HA 0.461 4.801 4.340 0.000 0.000 0.268 268 R C 0.228 176.511 176.300 -0.028 0.000 1.067 268 R CA -0.659 55.444 56.100 0.004 0.000 1.142 268 R CB 1.060 31.341 30.300 -0.032 0.000 1.110 268 R HN -0.112 nan 8.270 nan 0.000 0.549 269 V N 2.631 122.480 119.914 -0.109 0.000 2.439 269 V HA 0.269 4.389 4.120 0.000 0.000 0.282 269 V C -0.122 175.887 176.094 -0.141 0.000 1.039 269 V CA -0.270 62.017 62.300 -0.021 0.000 0.913 269 V CB 1.114 32.974 31.823 0.062 0.000 0.983 269 V HN 0.648 nan 8.190 nan 0.000 0.460 270 H N 4.735 123.934 119.070 0.216 0.000 2.851 270 H HA 0.394 4.950 4.556 0.000 0.000 0.372 270 H C -2.734 172.741 175.328 0.245 0.000 1.158 270 H CA -1.957 54.217 56.048 0.209 0.000 1.159 270 H CB 2.760 32.589 29.762 0.111 0.000 1.757 270 H HN 0.333 nan 8.280 nan 0.000 0.546 271 P HA 0.099 nan 4.420 nan 0.000 0.274 271 P C -0.372 177.036 177.300 0.181 0.000 1.504 271 P CA -0.340 62.938 63.100 0.296 0.000 1.011 271 P CB 0.476 32.352 31.700 0.294 0.000 1.366 272 V N 0.236 120.242 119.914 0.152 0.000 3.074 272 V HA 0.584 4.704 4.120 0.000 0.000 0.314 272 V C 0.192 176.350 176.094 0.107 0.000 1.117 272 V CA -1.159 61.207 62.300 0.110 0.000 1.014 272 V CB 1.764 33.647 31.823 0.100 0.000 1.057 272 V HN 0.180 nan 8.190 nan 0.000 0.438 273 S N 1.567 117.342 115.700 0.124 0.000 2.481 273 S HA 0.518 4.988 4.470 0.000 0.000 0.282 273 S C 0.047 174.780 174.600 0.221 0.000 1.243 273 S CA 0.331 58.641 58.200 0.184 0.000 1.078 273 S CB 0.080 63.420 63.200 0.232 0.000 0.916 273 S HN 1.099 nan 8.310 nan 0.000 0.495 274 T N 2.872 117.470 114.554 0.073 0.000 2.787 274 T HA 0.390 4.740 4.350 0.000 0.000 0.297 274 T C -0.962 173.268 174.700 -0.783 0.000 1.221 274 T CA -0.736 61.225 62.100 -0.231 0.000 1.006 274 T CB 0.867 69.641 68.868 -0.157 0.000 1.328 274 T HN 0.431 nan 8.240 nan 0.000 0.509 275 M N 3.580 122.427 119.600 -1.256 0.000 2.341 275 M HA 0.283 4.763 4.480 0.000 0.000 0.336 275 M C 0.468 176.457 176.300 -0.518 0.000 1.489 275 M CA -0.249 54.330 55.300 -1.202 0.000 1.278 275 M CB -0.661 31.197 32.600 -1.236 0.000 1.657 275 M HN 0.583 nan 8.290 nan 0.000 0.455 276 I N 1.218 121.596 120.570 -0.321 0.000 3.858 276 I HA 0.259 4.429 4.170 0.000 0.000 0.325 276 I C 0.597 176.654 176.117 -0.100 0.000 1.403 276 I CA -0.469 60.745 61.300 -0.143 0.000 1.169 276 I CB -0.344 37.637 38.000 -0.032 0.000 1.077 276 I HN 0.432 nan 8.210 nan 0.000 0.403 277 K N 2.352 122.665 120.400 -0.145 0.000 2.484 277 K HA 0.254 4.574 4.320 0.000 0.000 0.280 277 K C 1.252 177.798 176.600 -0.090 0.000 1.013 277 K CA 1.234 57.454 56.287 -0.112 0.000 1.029 277 K CB 0.169 32.602 32.500 -0.111 0.000 0.902 277 K HN 0.589 nan 8.250 nan 0.000 0.481 278 G N 2.616 111.370 108.800 -0.077 0.000 2.176 278 G HA2 -0.201 3.759 3.960 0.000 0.000 0.232 278 G HA3 -0.201 3.759 3.960 0.000 0.000 0.232 278 G C -0.675 174.167 174.900 -0.096 0.000 0.986 278 G CA -0.068 44.986 45.100 -0.078 0.000 0.643 278 G HN 0.432 nan 8.290 nan 0.000 0.522 279 L N -1.054 120.123 121.223 -0.077 0.000 2.342 279 L HA 0.764 5.104 4.340 0.000 0.000 0.271 279 L C 1.057 177.912 176.870 -0.025 0.000 1.008 279 L CA -0.854 53.889 54.840 -0.161 0.000 0.818 279 L CB 1.073 43.054 42.059 -0.130 0.000 1.296 279 L HN 0.338 nan 8.230 nan 0.000 0.427 280 Y N 1.462 121.730 120.300 -0.055 0.000 4.753 280 Y HA -0.216 4.334 4.550 0.000 0.000 0.232 280 Y C 1.532 177.407 175.900 -0.041 0.000 1.029 280 Y CA 1.123 59.196 58.100 -0.045 0.000 1.996 280 Y CB -1.820 36.614 38.460 -0.043 0.000 1.602 280 Y HN 0.887 nan 8.280 nan 0.000 0.621 281 G N -0.538 108.281 108.800 0.032 0.000 2.195 281 G HA2 -0.326 3.634 3.960 0.000 0.000 0.246 281 G HA3 -0.326 3.634 3.960 0.000 0.000 0.246 281 G C 0.220 175.119 174.900 -0.003 0.000 0.984 281 G CA -0.110 44.995 45.100 0.010 0.000 0.633 281 G HN 0.480 nan 8.290 nan 0.000 0.525 282 I N 0.747 121.325 120.570 0.012 0.000 2.668 282 I HA 0.174 4.344 4.170 0.000 0.000 0.285 282 I C 1.202 177.265 176.117 -0.090 0.000 1.168 282 I CA 0.804 62.083 61.300 -0.035 0.000 1.424 282 I CB 0.863 38.856 38.000 -0.011 0.000 1.377 282 I HN 0.068 nan 8.210 nan 0.000 0.560 283 K N 4.504 124.815 120.400 -0.148 0.000 2.506 283 K HA 0.251 4.571 4.320 0.000 0.000 0.204 283 K C -0.683 175.738 176.600 -0.298 0.000 1.045 283 K CA -0.171 56.012 56.287 -0.173 0.000 1.074 283 K CB 0.484 32.909 32.500 -0.126 0.000 0.842 283 K HN 0.575 nan 8.250 nan 0.000 0.514 284 D N 0.257 120.388 120.400 -0.448 0.000 2.566 284 D HA 0.119 4.759 4.640 0.000 0.000 0.254 284 D C -0.866 175.166 176.300 -0.448 0.000 1.090 284 D CA -0.608 52.942 54.000 -0.751 0.000 1.034 284 D CB 1.461 41.168 40.800 -1.822 0.000 1.434 284 D HN -0.100 nan 8.370 nan 0.000 0.509 285 D N 0.961 121.171 120.400 -0.317 0.000 2.600 285 D HA 0.155 4.795 4.640 0.000 0.000 0.226 285 D C -0.254 176.138 176.300 0.153 0.000 1.119 285 D CA 0.219 54.272 54.000 0.088 0.000 1.051 285 D CB 0.077 41.187 40.800 0.517 0.000 1.106 285 D HN -0.030 nan 8.370 nan 0.000 0.491 286 V N 1.639 121.577 119.914 0.040 0.000 2.481 286 V HA 0.353 4.473 4.120 0.000 0.000 0.286 286 V C 0.155 176.352 176.094 0.172 0.000 1.042 286 V CA -0.668 61.710 62.300 0.129 0.000 0.928 286 V CB 1.216 33.071 31.823 0.053 0.000 0.986 286 V HN 0.182 nan 8.190 nan 0.000 0.462 287 F N 5.827 125.807 119.950 0.049 0.000 2.436 287 F HA 0.782 5.309 4.527 0.000 0.000 0.340 287 F C -0.121 175.706 175.800 0.044 0.000 1.113 287 F CA -0.613 57.414 58.000 0.046 0.000 1.022 287 F CB 1.717 40.774 39.000 0.095 0.000 1.128 287 F HN 0.391 nan 8.300 nan 0.000 0.466 288 L N -0.337 120.971 121.223 0.142 0.000 2.720 288 L HA 0.603 4.943 4.340 0.000 0.000 0.261 288 L C -0.821 176.090 176.870 0.068 0.000 1.046 288 L CA -0.942 53.963 54.840 0.108 0.000 0.886 288 L CB 1.301 43.397 42.059 0.061 0.000 1.493 288 L HN 0.201 nan 8.230 nan 0.000 0.407 289 S N 0.076 115.819 115.700 0.072 0.000 2.548 289 S HA 0.768 5.238 4.470 0.000 0.000 0.277 289 S C -0.384 174.238 174.600 0.037 0.000 1.315 289 S CA -0.335 57.907 58.200 0.070 0.000 1.050 289 S CB 1.099 64.355 63.200 0.093 0.000 0.918 289 S HN 0.618 nan 8.310 nan 0.000 0.497 290 V N 4.602 124.548 119.914 0.054 0.000 3.178 290 V HA 0.448 4.568 4.120 0.000 0.000 0.302 290 V C -2.678 173.462 176.094 0.077 0.000 1.262 290 V CA -2.312 60.008 62.300 0.034 0.000 1.030 290 V CB 2.695 34.529 31.823 0.019 0.000 1.074 290 V HN 0.562 nan 8.190 nan 0.000 0.438 291 P HA 0.293 nan 4.420 nan 0.000 0.270 291 P C -1.185 176.141 177.300 0.043 0.000 1.242 291 P CA 0.047 63.175 63.100 0.047 0.000 0.768 291 P CB 0.063 31.613 31.700 -0.250 0.000 0.820 292 C N 4.760 124.126 119.300 0.110 0.000 2.493 292 C HA 0.487 4.947 4.460 0.000 0.000 0.326 292 C C 0.533 175.587 174.990 0.107 0.000 1.200 292 C CA -0.666 58.403 59.018 0.085 0.000 1.739 292 C CB 0.950 28.743 27.740 0.088 0.000 2.300 292 C HN 0.488 nan 8.230 nan 0.000 0.500 293 I N 3.354 123.966 120.570 0.069 0.000 2.337 293 I HA 0.215 4.385 4.170 0.000 0.000 0.291 293 I C -0.432 175.743 176.117 0.097 0.000 1.046 293 I CA -0.000 61.345 61.300 0.075 0.000 1.324 293 I CB 0.338 38.360 38.000 0.037 0.000 1.409 293 I HN 0.302 nan 8.210 nan 0.000 0.494 294 L N 6.102 127.414 121.223 0.148 0.000 2.325 294 L HA 0.816 5.156 4.340 0.000 0.000 0.279 294 L C 0.506 177.436 176.870 0.101 0.000 1.054 294 L CA 0.118 55.038 54.840 0.133 0.000 0.804 294 L CB 1.401 43.564 42.059 0.174 0.000 1.200 294 L HN 0.724 nan 8.230 nan 0.000 0.436 295 G N 1.239 110.082 108.800 0.072 0.000 2.650 295 G HA2 0.277 4.237 3.960 0.000 0.000 0.310 295 G HA3 0.277 4.237 3.960 0.000 0.000 0.310 295 G C -0.166 174.760 174.900 0.044 0.000 1.270 295 G CA 0.174 45.307 45.100 0.055 0.000 0.810 295 G HN 0.524 nan 8.290 nan 0.000 0.493 296 Q N -0.673 119.147 119.800 0.034 0.000 2.291 296 Q HA -0.015 4.325 4.340 0.000 0.000 0.206 296 Q C 1.158 177.171 176.000 0.022 0.000 0.976 296 Q CA 1.757 57.576 55.803 0.026 0.000 0.875 296 Q CB -0.189 28.561 28.738 0.020 0.000 0.927 296 Q HN 0.513 nan 8.270 nan 0.000 0.450 297 N N 0.338 119.051 118.700 0.022 0.000 2.322 297 N HA 0.213 4.953 4.740 0.000 0.000 0.194 297 N C 0.430 175.959 175.510 0.031 0.000 1.126 297 N CA 0.085 53.145 53.050 0.017 0.000 0.845 297 N CB 0.939 39.433 38.487 0.012 0.000 0.976 297 N HN 0.458 nan 8.380 nan 0.000 0.475 298 G N 1.794 110.620 108.800 0.043 0.000 2.527 298 G HA2 -0.295 3.665 3.960 0.000 0.000 0.262 298 G HA3 -0.295 3.665 3.960 0.000 0.000 0.262 298 G C -0.288 174.647 174.900 0.058 0.000 1.153 298 G CA -0.535 44.600 45.100 0.059 0.000 0.954 298 G HN 0.146 nan 8.290 nan 0.000 0.552 299 I N 2.746 123.351 120.570 0.058 0.000 2.291 299 I HA 0.336 4.506 4.170 0.000 0.000 0.292 299 I C 1.538 177.671 176.117 0.027 0.000 1.064 299 I CA 0.537 61.864 61.300 0.045 0.000 1.269 299 I CB 1.385 39.406 38.000 0.036 0.000 1.418 299 I HN 0.622 nan 8.210 nan 0.000 0.485 300 S N 2.544 118.259 115.700 0.025 0.000 2.503 300 S HA 0.221 4.691 4.470 0.000 0.000 0.215 300 S C 0.087 174.688 174.600 0.003 0.000 1.003 300 S CA -0.193 58.016 58.200 0.014 0.000 0.910 300 S CB 0.016 63.225 63.200 0.016 0.000 0.790 300 S HN 0.650 nan 8.310 nan 0.000 0.514 301 D N -0.222 120.180 120.400 0.004 0.000 2.655 301 D HA 0.652 5.292 4.640 0.000 0.000 0.229 301 D C -1.857 174.438 176.300 -0.009 0.000 1.229 301 D CA -0.569 53.426 54.000 -0.008 0.000 0.807 301 D CB 1.437 42.232 40.800 -0.007 0.000 1.514 301 D HN -0.026 nan 8.370 nan 0.000 0.444 302 L N 0.959 122.168 121.223 -0.024 0.000 2.354 302 L HA 0.589 4.929 4.340 0.000 0.000 0.269 302 L C -0.729 176.117 176.870 -0.040 0.000 1.005 302 L CA -1.022 53.803 54.840 -0.024 0.000 0.819 302 L CB 2.013 44.054 42.059 -0.029 0.000 1.311 302 L HN 0.289 nan 8.230 nan 0.000 0.423 303 V N 2.171 122.054 119.914 -0.052 0.000 2.465 303 V HA 0.331 4.451 4.120 0.000 0.000 0.279 303 V C 0.111 176.164 176.094 -0.069 0.000 1.045 303 V CA -0.868 61.380 62.300 -0.086 0.000 0.938 303 V CB 1.287 33.021 31.823 -0.149 0.000 0.986 303 V HN 0.563 nan 8.190 nan 0.000 0.467 304 K N 3.911 124.266 120.400 -0.074 0.000 2.206 304 K HA 0.373 4.693 4.320 0.000 0.000 0.268 304 K C -0.529 176.045 176.600 -0.044 0.000 1.111 304 K CA -0.153 56.099 56.287 -0.057 0.000 0.955 304 K CB 0.856 33.287 32.500 -0.116 0.000 1.406 304 K HN 0.499 nan 8.250 nan 0.000 0.427 305 V N 2.500 122.416 119.914 0.004 0.000 2.740 305 V HA -0.019 4.101 4.120 0.000 0.000 0.303 305 V C 0.516 176.638 176.094 0.046 0.000 1.054 305 V CA -0.053 62.224 62.300 -0.038 0.000 1.106 305 V CB 1.121 32.887 31.823 -0.095 0.000 0.957 305 V HN 0.662 nan 8.190 nan 0.000 0.486 306 T N 7.236 121.784 114.554 -0.009 0.000 2.737 306 T HA 0.470 4.820 4.350 0.000 0.000 0.296 306 T C -0.151 174.570 174.700 0.035 0.000 0.922 306 T CA -0.074 62.037 62.100 0.018 0.000 1.079 306 T CB -0.088 68.772 68.868 -0.013 0.000 0.892 306 T HN 0.339 nan 8.240 nan 0.000 0.514 307 L N 3.269 124.541 121.223 0.082 0.000 2.331 307 L HA 0.513 4.853 4.340 0.000 0.000 0.275 307 L C 1.344 178.245 176.870 0.052 0.000 1.022 307 L CA -1.161 53.713 54.840 0.057 0.000 0.812 307 L CB 1.489 43.586 42.059 0.063 0.000 1.257 307 L HN 0.639 nan 8.230 nan 0.000 0.435 308 T N -1.768 112.814 114.554 0.046 0.000 2.766 308 T HA 0.040 4.390 4.350 0.000 0.000 0.295 308 T C 1.221 175.949 174.700 0.046 0.000 1.024 308 T CA -0.197 61.931 62.100 0.047 0.000 1.018 308 T CB 1.344 70.246 68.868 0.056 0.000 1.002 308 T HN 0.564 nan 8.240 nan 0.000 0.532 309 S N 0.296 116.020 115.700 0.040 0.000 2.365 309 S HA -0.170 4.300 4.470 0.000 0.000 0.225 309 S C 1.965 176.589 174.600 0.039 0.000 1.039 309 S CA 1.909 60.131 58.200 0.038 0.000 1.033 309 S CB -0.665 62.553 63.200 0.030 0.000 0.887 309 S HN 0.830 nan 8.310 nan 0.000 0.447 310 E N 0.343 120.569 120.200 0.043 0.000 2.058 310 E HA -0.198 4.152 4.350 0.000 0.000 0.194 310 E C 2.164 178.789 176.600 0.043 0.000 0.997 310 E CA 1.403 57.831 56.400 0.047 0.000 0.801 310 E CB -0.205 29.530 29.700 0.059 0.000 0.746 310 E HN 0.636 nan 8.360 nan 0.000 0.450 311 E N 0.691 120.916 120.200 0.043 0.000 2.077 311 E HA -0.221 4.129 4.350 0.000 0.000 0.193 311 E C 2.123 178.715 176.600 -0.014 0.000 0.989 311 E CA 1.010 57.418 56.400 0.013 0.000 0.800 311 E CB -0.037 29.669 29.700 0.010 0.000 0.746 311 E HN 0.250 nan 8.360 nan 0.000 0.452 312 E N 0.794 121.003 120.200 0.014 0.000 2.031 312 E HA -0.223 4.127 4.350 0.000 0.000 0.193 312 E C 2.097 178.705 176.600 0.014 0.000 0.994 312 E CA 1.129 57.544 56.400 0.025 0.000 0.800 312 E CB -0.122 29.631 29.700 0.087 0.000 0.752 312 E HN 0.221 nan 8.360 nan 0.000 0.447 313 A N 1.222 124.058 122.820 0.026 0.000 1.884 313 A HA -0.292 4.028 4.320 0.000 0.000 0.219 313 A C 2.206 179.801 177.584 0.018 0.000 1.197 313 A CA 2.037 54.090 52.037 0.026 0.000 0.637 313 A CB -0.744 18.273 19.000 0.030 0.000 0.827 313 A HN 0.235 nan 8.150 nan 0.000 0.450 314 R N -1.512 118.996 120.500 0.013 0.000 2.096 314 R HA -0.164 4.176 4.340 0.000 0.000 0.240 314 R C 2.121 178.415 176.300 -0.010 0.000 1.139 314 R CA 1.632 57.738 56.100 0.010 0.000 0.952 314 R CB -0.506 29.798 30.300 0.007 0.000 0.854 314 R HN 0.487 nan 8.270 nan 0.000 0.436 315 L N 1.300 122.495 121.223 -0.047 0.000 2.083 315 L HA -0.186 4.154 4.340 0.000 0.000 0.209 315 L C 2.164 179.009 176.870 -0.042 0.000 1.083 315 L CA 1.818 56.605 54.840 -0.089 0.000 0.752 315 L CB -0.339 41.588 42.059 -0.221 0.000 0.899 315 L HN -0.022 nan 8.230 nan 0.000 0.433 316 K N 0.338 120.731 120.400 -0.012 0.000 2.057 316 K HA -0.201 4.119 4.320 0.000 0.000 0.206 316 K C 2.109 178.727 176.600 0.030 0.000 1.050 316 K CA 1.697 57.994 56.287 0.016 0.000 0.935 316 K CB -0.066 32.451 32.500 0.029 0.000 0.715 316 K HN 0.452 nan 8.250 nan 0.000 0.439 317 K N 0.074 120.492 120.400 0.030 0.000 2.097 317 K HA -0.048 4.272 4.320 0.000 0.000 0.206 317 K C 2.054 178.682 176.600 0.046 0.000 1.049 317 K CA 1.913 58.225 56.287 0.041 0.000 0.933 317 K CB -0.814 31.710 32.500 0.040 0.000 0.717 317 K HN -0.058 nan 8.250 nan 0.000 0.442 318 S N -0.014 115.707 115.700 0.036 0.000 2.383 318 S HA -0.010 4.460 4.470 0.000 0.000 0.227 318 S C 2.042 176.675 174.600 0.056 0.000 1.026 318 S CA 0.986 59.212 58.200 0.043 0.000 0.981 318 S CB -0.626 62.592 63.200 0.030 0.000 0.818 318 S HN 0.534 nan 8.310 nan 0.000 0.472 319 A N 1.444 124.293 122.820 0.048 0.000 1.877 319 A HA -0.115 4.205 4.320 0.000 0.000 0.216 319 A C 1.944 179.599 177.584 0.118 0.000 1.186 319 A CA 1.943 54.021 52.037 0.068 0.000 0.620 319 A CB -0.957 18.066 19.000 0.038 0.000 0.822 319 A HN 0.541 nan 8.150 nan 0.000 0.443 320 D N -0.493 119.973 120.400 0.109 0.000 2.084 320 D HA -0.095 4.545 4.640 0.000 0.000 0.194 320 D C 2.056 178.435 176.300 0.131 0.000 0.990 320 D CA 1.942 56.030 54.000 0.147 0.000 0.826 320 D CB -0.912 39.953 40.800 0.109 0.000 0.971 320 D HN 0.370 nan 8.370 nan 0.000 0.453 321 T N 1.086 115.691 114.554 0.086 0.000 2.751 321 T HA -0.184 4.166 4.350 0.000 0.000 0.268 321 T C 1.804 176.539 174.700 0.060 0.000 1.045 321 T CA 0.795 62.931 62.100 0.061 0.000 1.142 321 T CB -0.140 68.759 68.868 0.052 0.000 0.851 321 T HN 0.001 nan 8.240 nan 0.000 0.474 322 L N -0.493 120.784 121.223 0.090 0.000 2.084 322 L HA 0.195 4.535 4.340 0.000 0.000 0.202 322 L C 2.135 179.070 176.870 0.110 0.000 1.074 322 L CA 1.218 56.112 54.840 0.090 0.000 0.757 322 L CB -1.150 40.975 42.059 0.111 0.000 0.918 322 L HN 0.479 nan 8.230 nan 0.000 0.444 323 W N 0.783 122.066 121.300 -0.029 0.000 2.321 323 W HA -0.225 4.435 4.660 0.000 0.000 0.306 323 W C 1.967 178.469 176.519 -0.028 0.000 1.217 323 W CA 1.434 58.752 57.345 -0.046 0.000 1.257 323 W CB -0.323 29.124 29.460 -0.022 0.000 1.145 323 W HN 0.286 nan 8.180 nan 0.000 0.509 324 G N 1.401 110.119 108.800 -0.137 0.000 2.476 324 G HA2 -0.317 3.643 3.960 0.000 0.000 0.218 324 G HA3 -0.317 3.643 3.960 0.000 0.000 0.218 324 G C 1.487 176.233 174.900 -0.257 0.000 1.164 324 G CA 1.614 46.573 45.100 -0.235 0.000 0.768 324 G HN 0.360 nan 8.290 nan 0.000 0.560 325 I N 0.072 120.548 120.570 -0.156 0.000 2.286 325 I HA -0.166 4.004 4.170 0.000 0.000 0.245 325 I C 3.019 179.034 176.117 -0.169 0.000 1.104 325 I CA 0.991 62.218 61.300 -0.122 0.000 1.397 325 I CB -0.459 37.509 38.000 -0.054 0.000 1.072 325 I HN 0.270 nan 8.210 nan 0.000 0.417 326 Q N 1.435 121.099 119.800 -0.227 0.000 2.030 326 Q HA -0.265 4.075 4.340 0.000 0.000 0.204 326 Q C 2.260 178.052 176.000 -0.348 0.000 0.986 326 Q CA 2.145 57.800 55.803 -0.247 0.000 0.843 326 Q CB -0.324 28.218 28.738 -0.327 0.000 0.904 326 Q HN 0.578 nan 8.270 nan 0.000 0.420 327 K N 0.553 120.483 120.400 -0.784 0.000 2.057 327 K HA -0.161 4.159 4.320 0.000 0.000 0.207 327 K C 1.568 177.992 176.600 -0.293 0.000 1.049 327 K CA 1.344 57.226 56.287 -0.674 0.000 0.931 327 K CB -0.135 31.797 32.500 -0.945 0.000 0.714 327 K HN 0.071 nan 8.250 nan 0.000 0.440 328 E N 0.725 120.778 120.200 -0.245 0.000 2.333 328 E HA -0.112 4.238 4.350 0.000 0.000 0.198 328 E C 1.739 178.303 176.600 -0.061 0.000 1.007 328 E CA 0.490 56.812 56.400 -0.129 0.000 0.845 328 E CB -0.047 29.587 29.700 -0.109 0.000 0.766 328 E HN 0.229 nan 8.360 nan 0.000 0.507 329 L N 0.546 121.756 121.223 -0.023 0.000 1.913 329 L HA -0.098 4.242 4.340 0.000 0.000 0.215 329 L C 0.500 177.398 176.870 0.046 0.000 1.117 329 L CA 1.258 56.150 54.840 0.087 0.000 0.798 329 L CB -0.938 41.275 42.059 0.257 0.000 0.893 329 L HN 0.104 nan 8.230 nan 0.000 0.440 330 Q N 0.021 119.813 119.800 -0.013 0.000 2.448 330 Q HA -0.223 4.117 4.340 0.000 0.000 0.357 330 Q C -0.586 175.210 176.000 -0.341 0.000 1.443 330 Q CA 0.170 55.739 55.803 -0.391 0.000 0.996 330 Q CB -1.958 26.641 28.738 -0.232 0.000 1.180 330 Q HN 0.318 nan 8.270 nan 0.000 0.338 331 F N 0.000 119.959 119.950 0.014 0.000 2.286 331 F HA 0.000 4.527 4.527 0.000 0.000 0.279 331 F CA 0.000 58.004 58.000 0.007 0.000 1.383 331 F CB 0.000 39.005 39.000 0.009 0.000 1.145 331 F HN 0.000 nan 8.300 nan 0.000 0.574