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_C 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 0.000 177.589 177.584 0.008 0.000 1.274 1 A CA 0.000 52.043 52.037 0.010 0.000 0.836 1 A CB 0.000 19.005 19.000 0.008 0.000 0.831 2 T N -1.496 113.062 114.554 0.006 0.000 2.937 2 T HA 0.293 4.643 4.350 -0.000 0.000 0.316 2 T C 1.313 176.016 174.700 0.006 0.000 1.079 2 T CA 0.504 62.607 62.100 0.004 0.000 1.131 2 T CB 0.553 69.421 68.868 0.001 0.000 1.000 2 T HN 0.959 nan 8.240 nan 0.000 0.549 3 L N 1.680 122.905 121.223 0.004 0.000 2.021 3 L HA -0.088 4.252 4.340 -0.000 0.000 0.215 3 L C 2.614 179.488 176.870 0.006 0.000 1.074 3 L CA 2.151 56.993 54.840 0.005 0.000 0.760 3 L CB -1.136 40.924 42.059 0.002 0.000 0.889 3 L HN 0.963 nan 8.230 nan 0.000 0.433 4 K N -1.053 119.349 120.400 0.003 0.000 2.057 4 K HA -0.198 4.122 4.320 -0.000 0.000 0.207 4 K C 1.684 178.289 176.600 0.008 0.000 1.049 4 K CA 1.792 58.081 56.287 0.003 0.000 0.931 4 K CB -0.124 32.374 32.500 -0.003 0.000 0.714 4 K HN 0.392 nan 8.250 nan 0.000 0.440 5 D N 0.464 120.870 120.400 0.010 0.000 2.183 5 D HA -0.106 4.534 4.640 -0.000 0.000 0.203 5 D C 1.910 178.232 176.300 0.037 0.000 0.969 5 D CA 0.935 54.946 54.000 0.019 0.000 0.842 5 D CB 0.035 40.844 40.800 0.015 0.000 0.957 5 D HN 0.338 nan 8.370 nan 0.000 0.484 6 Q N -0.294 119.522 119.800 0.028 0.000 2.167 6 Q HA -0.054 4.286 4.340 -0.000 0.000 0.202 6 Q C 2.044 178.064 176.000 0.033 0.000 0.970 6 Q CA 0.563 56.384 55.803 0.029 0.000 0.855 6 Q CB 0.130 28.879 28.738 0.018 0.000 0.911 6 Q HN 0.198 nan 8.270 nan 0.000 0.438 7 L N -0.398 120.842 121.223 0.028 0.000 2.202 7 L HA 0.170 4.510 4.340 -0.000 0.000 0.205 7 L C 0.182 177.077 176.870 0.041 0.000 1.083 7 L CA 0.871 55.728 54.840 0.027 0.000 0.790 7 L CB 0.665 42.734 42.059 0.016 0.000 0.942 7 L HN -0.019 nan 8.230 nan 0.000 0.452 8 I N -0.845 119.753 120.570 0.046 0.000 2.447 8 I HA 0.161 4.331 4.170 -0.000 0.000 0.287 8 I C -1.415 174.752 176.117 0.084 0.000 1.023 8 I CA -0.797 60.537 61.300 0.056 0.000 1.083 8 I CB 1.679 39.692 38.000 0.021 0.000 1.245 8 I HN -0.121 nan 8.210 nan 0.000 0.434 9 Y N 7.560 127.858 120.300 -0.003 0.000 2.367 9 Y HA 0.297 4.847 4.550 -0.000 0.000 0.342 9 Y C 0.095 175.993 175.900 -0.003 0.000 0.979 9 Y CA -0.354 57.745 58.100 -0.003 0.000 1.161 9 Y CB 0.712 39.170 38.460 -0.002 0.000 1.155 9 Y HN 0.550 nan 8.280 nan 0.000 0.503 10 N N 6.368 124.716 118.700 -0.586 0.000 2.488 10 N HA 0.089 4.829 4.740 -0.000 0.000 0.274 10 N C -0.082 175.083 175.510 -0.576 0.000 1.111 10 N CA -0.234 52.549 53.050 -0.445 0.000 0.974 10 N CB 0.887 39.202 38.487 -0.286 0.000 1.089 10 N HN 0.783 nan 8.380 nan 0.000 0.465 11 L N 3.182 124.254 121.223 -0.251 0.000 2.388 11 L HA 0.315 4.655 4.340 -0.000 0.000 0.209 11 L C 0.434 177.252 176.870 -0.087 0.000 1.061 11 L CA 0.717 55.482 54.840 -0.126 0.000 0.834 11 L CB -0.199 41.858 42.059 -0.004 0.000 1.029 11 L HN 0.578 nan 8.230 nan 0.000 0.473 12 L N 0.655 121.831 121.223 -0.078 0.000 2.377 12 L HA 0.204 4.544 4.340 -0.000 0.000 0.270 12 L C 0.975 177.811 176.870 -0.058 0.000 0.991 12 L CA -0.269 54.541 54.840 -0.051 0.000 0.851 12 L CB 1.725 43.766 42.059 -0.030 0.000 1.218 12 L HN 0.093 nan 8.230 nan 0.000 0.420 13 K N 0.995 121.362 120.400 -0.056 0.000 2.296 13 K HA 0.063 4.383 4.320 -0.000 0.000 0.200 13 K C 0.319 176.899 176.600 -0.034 0.000 1.048 13 K CA 0.271 56.528 56.287 -0.050 0.000 0.966 13 K CB 0.186 32.658 32.500 -0.046 0.000 0.754 13 K HN 0.495 nan 8.250 nan 0.000 0.466 14 E N 1.443 121.627 120.200 -0.027 0.000 2.451 14 E HA 0.023 4.373 4.350 -0.000 0.000 0.256 14 E C -0.516 176.074 176.600 -0.017 0.000 1.294 14 E CA 0.062 56.451 56.400 -0.018 0.000 1.005 14 E CB 0.420 30.111 29.700 -0.014 0.000 0.990 14 E HN 0.181 nan 8.360 nan 0.000 0.505 15 E N 0.295 120.488 120.200 -0.012 0.000 2.406 15 E HA 0.061 4.411 4.350 -0.000 0.000 0.297 15 E C -1.240 175.356 176.600 -0.006 0.000 0.917 15 E CA -0.219 56.175 56.400 -0.010 0.000 0.795 15 E CB 1.252 30.945 29.700 -0.011 0.000 1.285 15 E HN 0.393 nan 8.360 nan 0.000 0.400 16 Q N 0.902 120.700 119.800 -0.004 0.000 2.247 16 Q HA 0.334 4.674 4.340 -0.000 0.000 0.184 16 Q C -0.132 175.869 176.000 0.001 0.000 1.067 16 Q CA -0.184 55.618 55.803 -0.001 0.000 1.115 16 Q CB 0.923 29.661 28.738 -0.000 0.000 1.147 16 Q HN 0.575 nan 8.270 nan 0.000 0.599 17 T N 1.575 116.131 114.554 0.003 0.000 2.849 17 T HA 0.318 4.668 4.350 -0.000 0.000 0.284 17 T C -2.369 172.334 174.700 0.005 0.000 1.004 17 T CA -1.371 60.732 62.100 0.006 0.000 1.021 17 T CB 0.444 69.316 68.868 0.008 0.000 1.013 17 T HN 0.362 nan 8.240 nan 0.000 0.527 18 P HA 0.385 nan 4.420 nan 0.000 0.276 18 P C -0.086 177.219 177.300 0.008 0.000 1.235 18 P CA -0.222 62.882 63.100 0.005 0.000 0.772 18 P CB 0.838 32.541 31.700 0.006 0.000 0.871 19 Q N 1.580 121.384 119.800 0.007 0.000 2.442 19 Q HA 0.170 4.510 4.340 -0.000 0.000 0.228 19 Q C -0.018 175.988 176.000 0.010 0.000 0.902 19 Q CA 1.054 56.862 55.803 0.008 0.000 0.933 19 Q CB 0.140 28.882 28.738 0.007 0.000 1.071 19 Q HN 0.437 nan 8.270 nan 0.000 0.562 20 N N 0.282 118.988 118.700 0.010 0.000 2.703 20 N HA 0.158 4.898 4.740 -0.000 0.000 0.283 20 N C -1.441 174.075 175.510 0.011 0.000 1.851 20 N CA -0.182 52.875 53.050 0.012 0.000 0.826 20 N CB 1.004 39.498 38.487 0.012 0.000 1.239 20 N HN -0.114 nan 8.380 nan 0.000 0.495 21 K N 1.605 122.012 120.400 0.012 0.000 2.159 21 K HA 0.523 4.843 4.320 -0.000 0.000 0.266 21 K C -1.043 175.564 176.600 0.012 0.000 0.975 21 K CA -0.380 55.913 56.287 0.009 0.000 0.865 21 K CB 1.045 33.550 32.500 0.008 0.000 1.087 21 K HN 0.156 nan 8.250 nan 0.000 0.446 22 I N 2.735 123.310 120.570 0.008 0.000 2.509 22 I HA 0.237 4.407 4.170 -0.000 0.000 0.293 22 I C -0.552 175.564 176.117 -0.001 0.000 1.020 22 I CA -0.845 60.460 61.300 0.009 0.000 1.088 22 I CB 2.451 40.457 38.000 0.010 0.000 1.267 22 I HN 0.592 nan 8.210 nan 0.000 0.430 23 T N 5.037 119.591 114.554 0.001 0.000 2.829 23 T HA 0.504 4.854 4.350 -0.000 0.000 0.280 23 T C -0.451 174.240 174.700 -0.014 0.000 0.999 23 T CA -0.455 61.636 62.100 -0.015 0.000 0.983 23 T CB 1.980 70.841 68.868 -0.011 0.000 0.968 23 T HN 0.169 nan 8.240 nan 0.000 0.446 24 V N 3.877 123.773 119.914 -0.030 0.000 2.384 24 V HA 0.431 4.551 4.120 -0.000 0.000 0.287 24 V C -0.205 175.862 176.094 -0.044 0.000 1.020 24 V CA -0.734 61.550 62.300 -0.028 0.000 0.850 24 V CB 1.745 33.553 31.823 -0.026 0.000 0.987 24 V HN 0.686 nan 8.190 nan 0.000 0.436 25 V N 4.063 123.959 119.914 -0.030 0.000 2.347 25 V HA 0.852 4.972 4.120 -0.000 0.000 0.280 25 V C 0.564 176.649 176.094 -0.014 0.000 1.021 25 V CA 0.261 62.545 62.300 -0.027 0.000 0.847 25 V CB 0.899 32.730 31.823 0.013 0.000 0.990 25 V HN 1.273 nan 8.190 nan 0.000 0.444 26 G N 3.792 112.578 108.800 -0.022 0.000 3.383 26 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.685 26 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.685 26 G C -0.467 174.410 174.900 -0.039 0.000 1.104 26 G CA -0.350 44.739 45.100 -0.017 0.000 0.957 26 G HN 1.710 nan 8.290 nan 0.000 0.461 27 V N 1.779 121.663 119.914 -0.051 0.000 2.908 27 V HA 0.757 4.877 4.120 -0.000 0.000 0.369 27 V C 1.194 177.239 176.094 -0.081 0.000 1.259 27 V CA 0.671 62.934 62.300 -0.063 0.000 1.406 27 V CB 0.093 31.879 31.823 -0.061 0.000 1.475 27 V HN 1.563 nan 8.190 nan 0.000 0.587 28 G N 0.450 109.195 108.800 -0.091 0.000 2.509 28 G HA2 0.510 4.470 3.960 -0.000 0.000 0.269 28 G HA3 0.510 4.470 3.960 -0.000 0.000 0.269 28 G C 1.120 175.911 174.900 -0.181 0.000 1.416 28 G CA -0.127 44.891 45.100 -0.137 0.000 1.052 28 G HN 0.685 nan 8.290 nan 0.000 0.542 29 A N -1.528 121.124 122.820 -0.280 0.000 1.940 29 A HA 0.001 4.321 4.320 -0.000 0.000 0.219 29 A C 2.452 179.895 177.584 -0.235 0.000 1.176 29 A CA 2.149 53.980 52.037 -0.343 0.000 0.631 29 A CB -0.599 18.006 19.000 -0.658 0.000 0.814 29 A HN 0.432 nan 8.150 nan 0.000 0.446 30 V N -0.468 119.350 119.914 -0.160 0.000 2.346 30 V HA -0.072 4.048 4.120 -0.000 0.000 0.244 30 V C 2.837 178.882 176.094 -0.083 0.000 1.037 30 V CA 1.631 63.867 62.300 -0.105 0.000 1.029 30 V CB -1.444 30.342 31.823 -0.061 0.000 0.663 30 V HN 0.579 nan 8.190 nan 0.000 0.454 31 G N 0.069 108.824 108.800 -0.074 0.000 2.491 31 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.218 31 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.218 31 G C 1.512 176.382 174.900 -0.050 0.000 1.180 31 G CA 1.260 46.328 45.100 -0.053 0.000 0.774 31 G HN 0.313 nan 8.290 nan 0.000 0.562 32 M N 1.077 120.634 119.600 -0.071 0.000 2.229 32 M HA 0.159 4.639 4.480 -0.000 0.000 0.264 32 M C 2.931 179.218 176.300 -0.022 0.000 1.063 32 M CA 0.839 56.110 55.300 -0.048 0.000 1.114 32 M CB -1.221 31.343 32.600 -0.060 0.000 1.387 32 M HN 0.324 nan 8.290 nan 0.000 0.420 33 A N -0.744 122.033 122.820 -0.071 0.000 1.930 33 A HA -0.150 4.170 4.320 -0.000 0.000 0.217 33 A C 2.541 180.159 177.584 0.056 0.000 1.175 33 A CA 1.560 53.594 52.037 -0.006 0.000 0.627 33 A CB -1.143 17.786 19.000 -0.119 0.000 0.815 33 A HN 0.529 nan 8.150 nan 0.000 0.443 34 C N -1.165 118.143 119.300 0.013 0.000 2.453 34 C HA 0.077 4.537 4.460 -0.000 0.000 0.277 34 C C 3.340 178.348 174.990 0.029 0.000 1.262 34 C CA 0.790 59.820 59.018 0.021 0.000 1.718 34 C CB -1.255 26.486 27.740 0.001 0.000 2.031 34 C HN 0.707 nan 8.230 nan 0.000 0.480 35 A N 0.089 122.920 122.820 0.019 0.000 1.892 35 A HA -0.235 4.085 4.320 -0.000 0.000 0.218 35 A C 1.991 179.600 177.584 0.042 0.000 1.188 35 A CA 2.177 54.226 52.037 0.020 0.000 0.631 35 A CB -0.683 18.321 19.000 0.006 0.000 0.822 35 A HN 0.521 nan 8.150 nan 0.000 0.447 36 I N -0.487 120.124 120.570 0.067 0.000 2.439 36 I HA -0.113 4.057 4.170 -0.000 0.000 0.251 36 I C 2.398 178.566 176.117 0.084 0.000 1.139 36 I CA 1.691 63.044 61.300 0.087 0.000 1.438 36 I CB -0.106 37.975 38.000 0.135 0.000 1.085 36 I HN 0.210 nan 8.210 nan 0.000 0.427 37 S N 0.256 116.010 115.700 0.089 0.000 2.371 37 S HA -0.044 4.426 4.470 -0.000 0.000 0.224 37 S C 2.012 176.646 174.600 0.056 0.000 1.029 37 S CA 1.422 59.670 58.200 0.079 0.000 0.978 37 S CB -0.343 62.907 63.200 0.084 0.000 0.833 37 S HN 0.420 nan 8.310 nan 0.000 0.466 38 I N 1.321 121.919 120.570 0.047 0.000 2.226 38 I HA -0.172 3.998 4.170 -0.000 0.000 0.245 38 I C 1.940 178.079 176.117 0.037 0.000 1.100 38 I CA 1.045 62.367 61.300 0.036 0.000 1.374 38 I CB -0.214 37.803 38.000 0.027 0.000 1.057 38 I HN 0.219 nan 8.210 nan 0.000 0.413 39 L N -0.572 120.675 121.223 0.041 0.000 2.093 39 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 39 L C 2.376 179.274 176.870 0.047 0.000 1.085 39 L CA 1.311 56.176 54.840 0.042 0.000 0.755 39 L CB -0.376 41.711 42.059 0.047 0.000 0.904 39 L HN 0.251 nan 8.230 nan 0.000 0.435 40 M N -0.871 118.759 119.600 0.049 0.000 2.630 40 M HA -0.107 4.373 4.480 -0.000 0.000 0.254 40 M C 1.174 177.498 176.300 0.040 0.000 1.092 40 M CA 1.242 56.570 55.300 0.045 0.000 1.087 40 M CB -0.060 32.565 32.600 0.041 0.000 1.453 40 M HN 0.099 nan 8.290 nan 0.000 0.509 41 K N -0.127 120.296 120.400 0.039 0.000 2.399 41 K HA 0.079 4.399 4.320 -0.000 0.000 0.204 41 K C -0.587 176.034 176.600 0.034 0.000 1.023 41 K CA -0.148 56.161 56.287 0.037 0.000 1.127 41 K CB 0.524 33.047 32.500 0.038 0.000 0.856 41 K HN 0.032 nan 8.250 nan 0.000 0.514 42 D N 0.949 121.370 120.400 0.034 0.000 2.689 42 D HA -0.197 4.443 4.640 -0.000 0.000 0.237 42 D C 0.341 176.658 176.300 0.027 0.000 1.148 42 D CA 0.663 54.681 54.000 0.030 0.000 0.656 42 D CB -1.250 39.567 40.800 0.029 0.000 1.050 42 D HN 0.300 nan 8.370 nan 0.000 0.426 43 L N -1.684 119.556 121.223 0.027 0.000 2.509 43 L HA 0.289 4.629 4.340 -0.000 0.000 0.222 43 L C 1.205 178.088 176.870 0.021 0.000 1.123 43 L CA 0.837 55.692 54.840 0.025 0.000 0.856 43 L CB 0.051 42.126 42.059 0.026 0.000 0.985 43 L HN 0.260 nan 8.230 nan 0.000 0.456 44 A N -0.247 122.585 122.820 0.019 0.000 2.539 44 A HA 0.444 4.764 4.320 -0.000 0.000 0.296 44 A C -0.515 177.077 177.584 0.013 0.000 1.073 44 A CA -0.443 51.603 52.037 0.015 0.000 0.700 44 A CB 1.181 20.189 19.000 0.013 0.000 1.296 44 A HN 0.150 nan 8.150 nan 0.000 0.405 45 D N -0.116 120.290 120.400 0.010 0.000 2.367 45 D HA 0.125 4.765 4.640 -0.000 0.000 0.207 45 D C 0.323 176.625 176.300 0.003 0.000 1.034 45 D CA 0.613 54.617 54.000 0.007 0.000 0.861 45 D CB 0.494 41.298 40.800 0.006 0.000 0.943 45 D HN 0.575 nan 8.370 nan 0.000 0.515 46 E N -0.265 119.937 120.200 0.002 0.000 2.291 46 E HA 0.400 4.750 4.350 -0.000 0.000 0.276 46 E C -2.030 174.567 176.600 -0.005 0.000 0.896 46 E CA -0.950 55.447 56.400 -0.004 0.000 0.774 46 E CB 1.649 31.345 29.700 -0.007 0.000 1.227 46 E HN 0.030 nan 8.360 nan 0.000 0.413 47 L N 3.781 124.998 121.223 -0.010 0.000 2.305 47 L HA 0.791 5.131 4.340 -0.000 0.000 0.284 47 L C -1.321 175.530 176.870 -0.031 0.000 1.013 47 L CA -0.287 54.544 54.840 -0.015 0.000 0.819 47 L CB 1.395 43.449 42.059 -0.009 0.000 1.227 47 L HN 0.592 nan 8.230 nan 0.000 0.417 48 A N 6.252 129.048 122.820 -0.040 0.000 2.342 48 A HA 0.829 5.149 4.320 -0.000 0.000 0.323 48 A C -1.325 176.213 177.584 -0.077 0.000 1.125 48 A CA -0.546 51.451 52.037 -0.066 0.000 0.785 48 A CB 0.843 19.798 19.000 -0.076 0.000 1.221 48 A HN 0.703 nan 8.150 nan 0.000 0.463 49 L N 2.781 123.947 121.223 -0.095 0.000 2.365 49 L HA 0.745 5.085 4.340 -0.000 0.000 0.273 49 L C -0.465 176.317 176.870 -0.148 0.000 1.000 49 L CA -1.059 53.720 54.840 -0.102 0.000 0.819 49 L CB 1.961 43.972 42.059 -0.080 0.000 1.284 49 L HN 0.639 nan 8.230 nan 0.000 0.418 50 V N -1.460 118.353 119.914 -0.168 0.000 2.876 50 V HA 0.752 4.872 4.120 -0.000 0.000 0.312 50 V C -1.301 174.712 176.094 -0.135 0.000 1.085 50 V CA -0.320 61.842 62.300 -0.230 0.000 0.945 50 V CB 2.337 33.881 31.823 -0.464 0.000 1.017 50 V HN 0.847 nan 8.190 nan 0.000 0.428 51 D N 1.038 121.376 120.400 -0.102 0.000 2.643 51 D HA 0.411 5.051 4.640 -0.000 0.000 0.283 51 D C 0.346 176.643 176.300 -0.005 0.000 1.242 51 D CA 0.248 54.226 54.000 -0.038 0.000 0.863 51 D CB 2.720 43.494 40.800 -0.042 0.000 1.382 51 D HN 0.728 nan 8.370 nan 0.000 0.444 52 V N -0.901 119.025 119.914 0.019 0.000 3.471 52 V HA 0.367 4.487 4.120 -0.000 0.000 0.258 52 V C 1.051 177.141 176.094 -0.006 0.000 1.192 52 V CA 0.240 62.553 62.300 0.023 0.000 1.116 52 V CB -0.204 31.632 31.823 0.022 0.000 0.792 52 V HN 0.326 nan 8.190 nan 0.000 0.459 53 I N 1.802 122.361 120.570 -0.017 0.000 2.281 53 I HA 0.231 4.401 4.170 -0.000 0.000 0.293 53 I C 1.406 177.506 176.117 -0.029 0.000 1.085 53 I CA 0.053 61.338 61.300 -0.025 0.000 1.257 53 I CB 0.861 38.843 38.000 -0.030 0.000 1.430 53 I HN 0.183 nan 8.210 nan 0.000 0.489 54 E N 3.129 123.314 120.200 -0.025 0.000 2.077 54 E HA -0.210 4.140 4.350 -0.000 0.000 0.193 54 E C 0.865 177.446 176.600 -0.032 0.000 0.989 54 E CA 1.373 57.756 56.400 -0.029 0.000 0.800 54 E CB 0.147 29.833 29.700 -0.023 0.000 0.746 54 E HN 0.669 nan 8.360 nan 0.000 0.452 55 D N 0.352 120.736 120.400 -0.028 0.000 2.178 55 D HA -0.112 4.528 4.640 -0.000 0.000 0.202 55 D C 1.758 178.038 176.300 -0.033 0.000 0.974 55 D CA 0.875 54.859 54.000 -0.027 0.000 0.841 55 D CB -0.049 40.738 40.800 -0.021 0.000 0.953 55 D HN 0.030 nan 8.370 nan 0.000 0.478 56 K N 0.170 120.549 120.400 -0.035 0.000 2.025 56 K HA -0.110 4.210 4.320 -0.000 0.000 0.207 56 K C 2.021 178.593 176.600 -0.048 0.000 1.049 56 K CA 0.453 56.715 56.287 -0.041 0.000 0.933 56 K CB -0.194 32.280 32.500 -0.044 0.000 0.714 56 K HN -0.007 nan 8.250 nan 0.000 0.438 57 L N 2.317 123.510 121.223 -0.049 0.000 1.997 57 L HA -0.253 4.087 4.340 -0.000 0.000 0.216 57 L C 2.283 179.117 176.870 -0.059 0.000 1.074 57 L CA 2.023 56.828 54.840 -0.058 0.000 0.763 57 L CB -0.625 41.397 42.059 -0.061 0.000 0.890 57 L HN 0.164 nan 8.230 nan 0.000 0.434 58 K N -1.312 119.056 120.400 -0.053 0.000 2.097 58 K HA -0.109 4.211 4.320 -0.000 0.000 0.205 58 K C 1.977 178.539 176.600 -0.064 0.000 1.050 58 K CA 1.217 57.471 56.287 -0.055 0.000 0.938 58 K CB -0.556 31.919 32.500 -0.042 0.000 0.718 58 K HN 0.512 nan 8.250 nan 0.000 0.442 59 G N 1.070 109.837 108.800 -0.055 0.000 2.421 59 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.216 59 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.216 59 G C 1.270 176.126 174.900 -0.073 0.000 1.171 59 G CA 0.625 45.691 45.100 -0.057 0.000 0.775 59 G HN 0.291 nan 8.290 nan 0.000 0.543 60 E N -0.099 120.062 120.200 -0.064 0.000 2.072 60 E HA -0.035 4.315 4.350 -0.000 0.000 0.190 60 E C 2.372 178.927 176.600 -0.075 0.000 0.982 60 E CA 0.377 56.741 56.400 -0.061 0.000 0.803 60 E CB -0.392 29.276 29.700 -0.053 0.000 0.755 60 E HN 0.462 nan 8.360 nan 0.000 0.453 61 M N 0.208 119.760 119.600 -0.080 0.000 2.065 61 M HA -0.200 4.280 4.480 -0.000 0.000 0.259 61 M C 2.272 178.496 176.300 -0.127 0.000 1.069 61 M CA 1.541 56.790 55.300 -0.085 0.000 1.110 61 M CB -0.102 32.452 32.600 -0.077 0.000 1.328 61 M HN 0.066 nan 8.290 nan 0.000 0.405 62 M N -0.396 119.098 119.600 -0.176 0.000 2.117 62 M HA -0.233 4.247 4.480 -0.000 0.000 0.262 62 M C 1.738 177.703 176.300 -0.559 0.000 1.065 62 M CA 1.720 56.807 55.300 -0.355 0.000 1.114 62 M CB -0.830 31.573 32.600 -0.329 0.000 1.361 62 M HN 0.265 nan 8.290 nan 0.000 0.408 63 D N 0.831 121.043 120.400 -0.313 0.000 2.104 63 D HA -0.123 4.517 4.640 -0.000 0.000 0.194 63 D C 1.983 178.235 176.300 -0.079 0.000 0.994 63 D CA 1.313 55.208 54.000 -0.175 0.000 0.830 63 D CB -0.101 40.667 40.800 -0.053 0.000 0.959 63 D HN 0.285 nan 8.370 nan 0.000 0.452 64 L N 0.036 121.221 121.223 -0.064 0.000 2.046 64 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 64 L C 2.637 179.515 176.870 0.013 0.000 1.077 64 L CA 1.058 55.896 54.840 -0.003 0.000 0.747 64 L CB -0.414 41.640 42.059 -0.008 0.000 0.896 64 L HN 0.092 nan 8.230 nan 0.000 0.432 65 Q N -0.833 118.942 119.800 -0.041 0.000 2.170 65 Q HA -0.215 4.125 4.340 -0.000 0.000 0.203 65 Q C 1.977 178.058 176.000 0.134 0.000 0.976 65 Q CA 1.440 57.253 55.803 0.017 0.000 0.858 65 Q CB -0.204 28.528 28.738 -0.011 0.000 0.907 65 Q HN 0.652 nan 8.270 nan 0.000 0.433 66 H N -1.454 117.638 119.070 0.036 0.000 2.521 66 H HA -0.025 4.531 4.556 -0.000 0.000 0.286 66 H C 1.569 176.954 175.328 0.095 0.000 1.034 66 H CA 0.304 56.382 56.048 0.049 0.000 1.278 66 H CB 0.205 29.999 29.762 0.053 0.000 1.386 66 H HN 0.292 nan 8.280 nan 0.000 0.567 67 G N -0.690 108.255 108.800 0.243 0.000 3.434 67 G HA2 -0.029 3.931 3.960 -0.000 0.000 0.258 67 G HA3 -0.029 3.931 3.960 -0.000 0.000 0.258 67 G C 1.190 176.208 174.900 0.198 0.000 1.128 67 G CA -0.161 45.134 45.100 0.325 0.000 0.792 67 G HN 0.172 nan 8.290 nan 0.000 0.539 68 S N 0.672 116.413 115.700 0.069 0.000 2.402 68 S HA -0.182 4.288 4.470 -0.000 0.000 0.233 68 S C 2.165 176.705 174.600 -0.100 0.000 1.030 68 S CA 1.051 59.253 58.200 0.003 0.000 1.003 68 S CB -0.179 63.016 63.200 -0.009 0.000 0.813 68 S HN 0.371 nan 8.310 nan 0.000 0.477 69 L N 0.911 121.958 121.223 -0.294 0.000 2.189 69 L HA -0.034 4.306 4.340 -0.000 0.000 0.214 69 L C 1.049 177.590 176.870 -0.549 0.000 1.097 69 L CA 1.764 56.277 54.840 -0.546 0.000 0.764 69 L CB -0.650 40.843 42.059 -0.944 0.000 0.900 69 L HN 0.312 nan 8.230 nan 0.000 0.436 70 F N -1.615 118.347 119.950 0.019 0.000 2.653 70 F HA 0.317 4.844 4.527 -0.000 0.000 0.304 70 F C 0.678 176.488 175.800 0.015 0.000 1.092 70 F CA -0.490 57.519 58.000 0.015 0.000 1.279 70 F CB -0.112 38.898 39.000 0.016 0.000 1.044 70 F HN -0.140 nan 8.300 nan 0.000 0.564 71 L N -0.306 120.993 121.223 0.127 0.000 2.260 71 L HA 0.597 4.937 4.340 -0.000 0.000 0.265 71 L C 0.231 177.129 176.870 0.047 0.000 1.015 71 L CA -1.077 53.818 54.840 0.092 0.000 0.826 71 L CB 1.736 43.846 42.059 0.084 0.000 1.373 71 L HN -0.134 nan 8.230 nan 0.000 0.450 72 R N -0.607 119.917 120.500 0.040 0.000 2.772 72 R HA 0.283 4.623 4.340 -0.000 0.000 0.358 72 R C -1.217 175.096 176.300 0.020 0.000 1.143 72 R CA -0.055 56.060 56.100 0.025 0.000 1.153 72 R CB 0.984 31.300 30.300 0.027 0.000 1.329 72 R HN 0.391 nan 8.270 nan 0.000 0.615 73 T N 1.647 116.212 114.554 0.019 0.000 3.038 73 T HA 0.179 4.529 4.350 -0.000 0.000 0.344 73 T C -1.974 172.731 174.700 0.008 0.000 1.054 73 T CA -1.073 61.036 62.100 0.014 0.000 1.092 73 T CB 1.705 70.584 68.868 0.018 0.000 1.031 73 T HN 0.047 nan 8.240 nan 0.000 0.482 74 P HA 0.100 nan 4.420 nan 0.000 0.241 74 P C 0.070 177.368 177.300 -0.004 0.000 1.191 74 P CA 0.403 63.501 63.100 -0.002 0.000 0.771 74 P CB 0.554 32.252 31.700 -0.004 0.000 0.929 75 K N 0.797 121.194 120.400 -0.004 0.000 2.579 75 K HA 0.464 4.784 4.320 -0.000 0.000 0.250 75 K C -1.161 175.432 176.600 -0.012 0.000 0.952 75 K CA -0.567 55.714 56.287 -0.009 0.000 0.857 75 K CB 0.889 33.383 32.500 -0.011 0.000 1.123 75 K HN -0.118 nan 8.250 nan 0.000 0.433 76 I N 5.822 126.383 120.570 -0.015 0.000 2.382 76 I HA 0.321 4.491 4.170 -0.000 0.000 0.286 76 I C -0.304 175.792 176.117 -0.034 0.000 1.002 76 I CA -1.041 60.246 61.300 -0.022 0.000 1.135 76 I CB 1.602 39.591 38.000 -0.017 0.000 1.288 76 I HN 0.329 nan 8.210 nan 0.000 0.448 77 V N 2.686 122.573 119.914 -0.044 0.000 3.141 77 V HA 0.966 5.086 4.120 -0.000 0.000 0.312 77 V C -0.347 175.703 176.094 -0.074 0.000 1.157 77 V CA -0.508 61.758 62.300 -0.057 0.000 1.041 77 V CB 1.967 33.755 31.823 -0.059 0.000 1.071 77 V HN 0.789 nan 8.190 nan 0.000 0.441 78 S N -0.153 115.497 115.700 -0.084 0.000 2.588 78 S HA 1.007 5.477 4.470 -0.000 0.000 0.269 78 S C -0.408 174.124 174.600 -0.114 0.000 1.157 78 S CA -0.072 58.066 58.200 -0.103 0.000 0.824 78 S CB 1.350 64.497 63.200 -0.089 0.000 1.126 78 S HN 2.756 nan 8.310 nan 0.000 0.464 79 G N 0.678 109.393 108.800 -0.142 0.000 2.404 79 G HA2 0.354 4.314 3.960 -0.000 0.000 0.298 79 G HA3 0.354 4.314 3.960 -0.000 0.000 0.298 79 G C -0.168 174.626 174.900 -0.176 0.000 1.577 79 G CA -0.105 44.912 45.100 -0.139 0.000 0.847 79 G HN 0.826 nan 8.290 nan 0.000 0.598 80 K N 0.063 120.394 120.400 -0.114 0.000 2.148 80 K HA -0.060 4.260 4.320 -0.000 0.000 0.204 80 K C 0.174 176.718 176.600 -0.094 0.000 1.050 80 K CA 0.962 57.201 56.287 -0.080 0.000 0.942 80 K CB 0.027 32.522 32.500 -0.008 0.000 0.724 80 K HN 0.499 nan 8.250 nan 0.000 0.446 81 D N -0.108 120.229 120.400 -0.104 0.000 2.308 81 D HA -0.029 4.611 4.640 -0.000 0.000 0.251 81 D C 0.042 176.204 176.300 -0.229 0.000 1.127 81 D CA -0.251 53.705 54.000 -0.073 0.000 0.876 81 D CB 0.592 41.350 40.800 -0.071 0.000 1.176 81 D HN 0.109 nan 8.370 nan 0.000 0.446 82 Y N 2.213 122.388 120.300 -0.209 0.000 2.632 82 Y HA -0.096 4.454 4.550 -0.000 0.000 0.301 82 Y C 2.080 177.468 175.900 -0.854 0.000 1.172 82 Y CA 0.453 58.352 58.100 -0.336 0.000 1.328 82 Y CB -0.475 37.923 38.460 -0.103 0.000 1.016 82 Y HN 0.569 nan 8.280 nan 0.000 0.529 83 N N -0.356 117.849 118.700 -0.824 0.000 2.309 83 N HA -0.134 4.606 4.740 -0.000 0.000 0.182 83 N C 1.644 176.886 175.510 -0.447 0.000 1.018 83 N CA 1.246 53.745 53.050 -0.919 0.000 0.876 83 N CB -0.633 37.567 38.487 -0.479 0.000 0.972 83 N HN 0.322 nan 8.380 nan 0.000 0.434 84 V N -2.144 117.576 119.914 -0.324 0.000 3.305 84 V HA 0.008 4.128 4.120 -0.000 0.000 0.269 84 V C 1.589 177.579 176.094 -0.173 0.000 1.157 84 V CA 1.320 63.495 62.300 -0.207 0.000 1.157 84 V CB -0.562 31.149 31.823 -0.186 0.000 0.772 84 V HN 0.214 nan 8.190 nan 0.000 0.498 85 T N 0.630 115.065 114.554 -0.197 0.000 3.044 85 T HA 0.474 4.824 4.350 -0.000 0.000 0.250 85 T C 1.109 175.805 174.700 -0.007 0.000 1.081 85 T CA 0.545 62.591 62.100 -0.090 0.000 1.040 85 T CB -0.160 68.679 68.868 -0.048 0.000 0.962 85 T HN 0.828 nan 8.240 nan 0.000 0.506 86 A N 1.837 124.647 122.820 -0.017 0.000 2.587 86 A HA 0.167 4.487 4.320 -0.000 0.000 0.235 86 A C 0.680 178.307 177.584 0.071 0.000 1.044 86 A CA 0.206 52.302 52.037 0.099 0.000 0.754 86 A CB -0.613 18.458 19.000 0.119 0.000 0.968 86 A HN 0.681 nan 8.150 nan 0.000 0.509 87 N N 0.042 118.796 118.700 0.090 0.000 2.754 87 N HA -0.141 4.599 4.740 -0.000 0.000 0.248 87 N C -0.417 175.119 175.510 0.044 0.000 1.093 87 N CA 1.004 54.089 53.050 0.058 0.000 0.699 87 N CB -1.317 37.195 38.487 0.042 0.000 1.016 87 N HN 0.587 nan 8.380 nan 0.000 0.552 88 S N -0.211 115.521 115.700 0.054 0.000 2.545 88 S HA 0.238 4.708 4.470 -0.000 0.000 0.275 88 S C 1.372 175.998 174.600 0.044 0.000 1.299 88 S CA -0.626 57.600 58.200 0.043 0.000 1.048 88 S CB 1.544 64.773 63.200 0.049 0.000 0.938 88 S HN 0.152 nan 8.310 nan 0.000 0.496 89 K N 1.066 121.486 120.400 0.032 0.000 2.116 89 K HA 0.241 4.561 4.320 -0.000 0.000 0.203 89 K C 0.078 176.701 176.600 0.039 0.000 1.052 89 K CA 0.670 56.973 56.287 0.028 0.000 0.952 89 K CB -0.059 32.454 32.500 0.021 0.000 0.729 89 K HN 0.418 nan 8.250 nan 0.000 0.446 90 L N 0.072 121.319 121.223 0.041 0.000 2.409 90 L HA 0.426 4.766 4.340 -0.000 0.000 0.272 90 L C -1.580 175.318 176.870 0.047 0.000 0.980 90 L CA -0.747 54.121 54.840 0.047 0.000 0.826 90 L CB 2.221 44.300 42.059 0.033 0.000 1.268 90 L HN -0.272 nan 8.230 nan 0.000 0.407 91 V N 6.291 126.241 119.914 0.059 0.000 2.448 91 V HA 0.508 4.628 4.120 -0.000 0.000 0.295 91 V C -0.095 176.014 176.094 0.024 0.000 1.025 91 V CA -0.411 61.914 62.300 0.042 0.000 0.859 91 V CB 1.715 33.570 31.823 0.054 0.000 0.988 91 V HN 0.572 nan 8.190 nan 0.000 0.431 92 I N 5.868 126.445 120.570 0.011 0.000 2.339 92 I HA 0.420 4.590 4.170 -0.000 0.000 0.290 92 I C -0.642 175.471 176.117 -0.006 0.000 0.994 92 I CA -0.528 60.775 61.300 0.006 0.000 1.191 92 I CB 1.550 39.553 38.000 0.006 0.000 1.343 92 I HN 0.325 nan 8.210 nan 0.000 0.458 93 I N 6.210 126.775 120.570 -0.008 0.000 2.306 93 I HA 0.141 4.311 4.170 -0.000 0.000 0.288 93 I C 1.071 177.220 176.117 0.054 0.000 1.036 93 I CA -0.062 61.225 61.300 -0.021 0.000 1.221 93 I CB 0.707 38.614 38.000 -0.154 0.000 1.385 93 I HN 0.612 nan 8.210 nan 0.000 0.472 94 T N 1.598 116.175 114.554 0.039 0.000 3.228 94 T HA 0.551 4.901 4.350 -0.000 0.000 0.278 94 T C 0.453 175.187 174.700 0.056 0.000 1.014 94 T CA -0.450 61.677 62.100 0.045 0.000 0.904 94 T CB 0.298 69.168 68.868 0.003 0.000 1.110 94 T HN 0.488 nan 8.240 nan 0.000 0.541 95 A N 0.291 123.171 122.820 0.100 0.000 2.295 95 A HA 0.963 5.283 4.320 -0.000 0.000 0.318 95 A C 0.765 178.437 177.584 0.146 0.000 1.134 95 A CA -0.055 52.043 52.037 0.100 0.000 0.827 95 A CB 0.411 19.471 19.000 0.099 0.000 1.136 95 A HN 1.465 nan 8.150 nan 0.000 0.493 96 G N -1.155 107.697 108.800 0.087 0.000 2.347 96 G HA2 0.545 4.505 3.960 -0.000 0.000 0.477 96 G HA3 0.545 4.505 3.960 -0.000 0.000 0.477 96 G C -0.165 174.750 174.900 0.025 0.000 1.349 96 G CA -0.129 45.014 45.100 0.071 0.000 1.000 96 G HN 2.088 nan 8.290 nan 0.000 0.605 97 A N -0.119 122.709 122.820 0.013 0.000 2.483 97 A HA 0.680 5.000 4.320 -0.000 0.000 0.238 97 A C 0.983 178.567 177.584 0.000 0.000 1.070 97 A CA 1.234 53.272 52.037 0.001 0.000 0.770 97 A CB 0.117 19.116 19.000 -0.001 0.000 1.008 97 A HN 1.575 nan 8.150 nan 0.000 0.497 98 R N 1.299 121.799 120.500 -0.001 0.000 2.943 98 R HA 0.556 4.896 4.340 -0.000 0.000 0.246 98 R C -0.829 175.480 176.300 0.015 0.000 1.201 98 R CA -0.867 55.237 56.100 0.006 0.000 1.056 98 R CB 0.699 31.000 30.300 0.001 0.000 1.243 98 R HN 0.702 nan 8.270 nan 0.000 0.498 99 Q N 1.123 120.936 119.800 0.022 0.000 2.327 99 Q HA 0.126 4.466 4.340 -0.000 0.000 0.254 99 Q C -0.455 175.574 176.000 0.048 0.000 0.952 99 Q CA -0.448 55.377 55.803 0.036 0.000 0.884 99 Q CB 1.167 29.923 28.738 0.030 0.000 1.224 99 Q HN 0.330 nan 8.270 nan 0.000 0.422 100 Q N 1.231 121.064 119.800 0.054 0.000 2.318 100 Q HA 0.063 4.403 4.340 -0.000 0.000 0.222 100 Q C -0.503 175.545 176.000 0.081 0.000 1.003 100 Q CA -0.253 55.584 55.803 0.057 0.000 0.936 100 Q CB 0.605 29.369 28.738 0.044 0.000 1.204 100 Q HN 0.597 nan 8.270 nan 0.000 0.524 101 E N -0.228 120.017 120.200 0.075 0.000 2.614 101 E HA 0.052 4.402 4.350 -0.000 0.000 0.245 101 E C 0.445 177.104 176.600 0.097 0.000 1.039 101 E CA 0.936 57.392 56.400 0.093 0.000 0.948 101 E CB -0.465 29.273 29.700 0.062 0.000 0.937 101 E HN 0.780 nan 8.360 nan 0.000 0.498 102 G N 3.794 112.694 108.800 0.166 0.000 2.234 102 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.235 102 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.235 102 G C 0.227 175.183 174.900 0.094 0.000 0.997 102 G CA 0.165 45.306 45.100 0.069 0.000 0.623 102 G HN 0.617 nan 8.290 nan 0.000 0.514 103 E N 1.285 121.571 120.200 0.144 0.000 2.373 103 E HA 0.478 4.828 4.350 -0.000 0.000 0.267 103 E C 0.504 177.219 176.600 0.192 0.000 1.032 103 E CA 0.308 56.779 56.400 0.118 0.000 0.889 103 E CB 0.571 30.319 29.700 0.080 0.000 0.984 103 E HN 0.214 nan 8.360 nan 0.000 0.425 104 S N 2.746 118.523 115.700 0.128 0.000 2.565 104 S HA 0.123 4.593 4.470 -0.000 0.000 0.274 104 S C 1.006 175.659 174.600 0.087 0.000 1.309 104 S CA -0.318 57.965 58.200 0.138 0.000 1.043 104 S CB 0.738 63.986 63.200 0.079 0.000 0.939 104 S HN 0.608 nan 8.310 nan 0.000 0.504 105 R N 2.899 123.441 120.500 0.070 0.000 2.139 105 R HA -0.085 4.255 4.340 -0.000 0.000 0.243 105 R C 1.768 178.083 176.300 0.025 0.000 1.145 105 R CA 1.596 57.715 56.100 0.031 0.000 0.976 105 R CB -0.450 29.859 30.300 0.016 0.000 0.866 105 R HN 0.661 nan 8.270 nan 0.000 0.449 106 L N 0.335 121.577 121.223 0.032 0.000 2.362 106 L HA -0.113 4.227 4.340 -0.000 0.000 0.219 106 L C 1.566 178.444 176.870 0.013 0.000 1.134 106 L CA 0.631 55.483 54.840 0.020 0.000 0.807 106 L CB -0.293 41.781 42.059 0.025 0.000 0.927 106 L HN 0.176 nan 8.230 nan 0.000 0.447 107 N N -0.164 118.547 118.700 0.020 0.000 2.398 107 N HA 0.009 4.749 4.740 -0.000 0.000 0.188 107 N C 1.296 176.810 175.510 0.006 0.000 1.122 107 N CA 0.373 53.431 53.050 0.014 0.000 0.866 107 N CB 0.166 38.665 38.487 0.021 0.000 0.970 107 N HN 0.271 nan 8.380 nan 0.000 0.462 108 L N -1.418 119.804 121.223 -0.001 0.000 2.585 108 L HA 0.201 4.541 4.340 -0.000 0.000 0.226 108 L C 1.894 178.745 176.870 -0.032 0.000 1.113 108 L CA -0.028 54.804 54.840 -0.013 0.000 0.876 108 L CB -0.040 42.009 42.059 -0.016 0.000 1.072 108 L HN -0.004 nan 8.230 nan 0.000 0.468 109 V N 0.196 120.091 119.914 -0.031 0.000 2.287 109 V HA -0.293 3.827 4.120 -0.000 0.000 0.248 109 V C 2.606 178.674 176.094 -0.043 0.000 1.053 109 V CA 1.917 64.188 62.300 -0.049 0.000 1.027 109 V CB -0.024 31.780 31.823 -0.031 0.000 0.646 109 V HN 0.505 nan 8.190 nan 0.000 0.447 110 Q N 0.317 120.106 119.800 -0.017 0.000 2.050 110 Q HA -0.191 4.149 4.340 -0.000 0.000 0.202 110 Q C 2.322 178.318 176.000 -0.006 0.000 0.980 110 Q CA 2.291 58.092 55.803 -0.003 0.000 0.840 110 Q CB -0.527 28.213 28.738 0.004 0.000 0.898 110 Q HN 0.784 nan 8.270 nan 0.000 0.424 111 R N -0.078 120.416 120.500 -0.009 0.000 2.148 111 R HA 0.022 4.362 4.340 -0.000 0.000 0.223 111 R C 1.521 177.819 176.300 -0.005 0.000 1.088 111 R CA 1.303 57.401 56.100 -0.003 0.000 0.985 111 R CB -0.408 29.891 30.300 -0.002 0.000 0.880 111 R HN 0.321 nan 8.270 nan 0.000 0.451 112 N N 0.655 119.330 118.700 -0.043 0.000 2.376 112 N HA -0.025 4.715 4.740 -0.000 0.000 0.177 112 N C 1.538 176.977 175.510 -0.118 0.000 1.024 112 N CA 0.350 53.353 53.050 -0.078 0.000 0.893 112 N CB 0.275 38.666 38.487 -0.159 0.000 0.980 112 N HN -0.054 nan 8.380 nan 0.000 0.439 113 V N 1.665 121.512 119.914 -0.111 0.000 2.515 113 V HA -0.181 3.939 4.120 -0.000 0.000 0.250 113 V C 1.831 177.941 176.094 0.027 0.000 1.058 113 V CA 1.318 63.565 62.300 -0.088 0.000 1.064 113 V CB -0.452 31.344 31.823 -0.044 0.000 0.675 113 V HN 0.354 nan 8.190 nan 0.000 0.461 114 N N 0.447 119.174 118.700 0.046 0.000 2.039 114 N HA -0.105 4.635 4.740 -0.000 0.000 0.193 114 N C 1.802 177.387 175.510 0.125 0.000 1.044 114 N CA 1.720 54.815 53.050 0.074 0.000 0.847 114 N CB -0.399 38.116 38.487 0.047 0.000 1.030 114 N HN 0.381 nan 8.380 nan 0.000 0.422 115 I N 0.225 120.879 120.570 0.141 0.000 2.194 115 I HA -0.297 3.873 4.170 -0.000 0.000 0.246 115 I C 1.839 178.131 176.117 0.293 0.000 1.093 115 I CA 1.051 62.477 61.300 0.209 0.000 1.355 115 I CB -0.209 37.909 38.000 0.197 0.000 1.046 115 I HN 0.002 nan 8.210 nan 0.000 0.413 116 F N 1.182 121.129 119.950 -0.004 0.000 2.146 116 F HA -0.168 4.359 4.527 -0.000 0.000 0.298 116 F C 2.428 178.176 175.800 -0.088 0.000 1.096 116 F CA 1.364 59.326 58.000 -0.063 0.000 1.275 116 F CB -0.573 38.352 39.000 -0.125 0.000 1.008 116 F HN -0.081 nan 8.300 nan 0.000 0.480 117 K N -1.181 119.288 120.400 0.116 0.000 2.281 117 K HA -0.217 4.103 4.320 -0.000 0.000 0.203 117 K C 1.981 178.608 176.600 0.045 0.000 1.046 117 K CA 1.327 57.636 56.287 0.036 0.000 0.938 117 K CB -0.410 32.132 32.500 0.071 0.000 0.737 117 K HN 0.284 nan 8.250 nan 0.000 0.458 118 F N 0.570 120.490 119.950 -0.050 0.000 2.473 118 F HA 0.093 4.620 4.527 0.000 0.000 0.294 118 F C 1.621 177.323 175.800 -0.164 0.000 1.103 118 F CA 0.412 58.365 58.000 -0.078 0.000 1.442 118 F CB 0.193 39.175 39.000 -0.031 0.000 1.097 118 F HN -0.153 nan 8.300 nan 0.000 0.547 119 I N -0.066 120.358 120.570 -0.244 0.000 2.270 119 I HA -0.225 3.945 4.170 -0.000 0.000 0.239 119 I C 2.248 178.022 176.117 -0.573 0.000 1.080 119 I CA 0.528 61.571 61.300 -0.428 0.000 1.383 119 I CB -0.352 37.504 38.000 -0.240 0.000 1.097 119 I HN 0.008 nan 8.210 nan 0.000 0.420 120 I N 1.375 121.665 120.570 -0.466 0.000 2.118 120 I HA -0.217 3.953 4.170 -0.000 0.000 0.241 120 I C -0.205 175.664 176.117 -0.413 0.000 1.070 120 I CA 2.230 63.266 61.300 -0.441 0.000 1.327 120 I CB -2.839 34.921 38.000 -0.399 0.000 1.034 120 I HN 0.151 nan 8.210 nan 0.000 0.405 121 P HA -0.125 nan 4.420 nan 0.000 0.218 121 P C 1.290 178.374 177.300 -0.360 0.000 1.148 121 P CA 1.612 64.517 63.100 -0.324 0.000 0.822 121 P CB -0.200 31.334 31.700 -0.276 0.000 0.784 122 N N -1.205 117.169 118.700 -0.542 0.000 2.216 122 N HA -0.079 4.661 4.740 -0.000 0.000 0.183 122 N C 1.541 176.833 175.510 -0.364 0.000 1.017 122 N CA 0.509 53.207 53.050 -0.586 0.000 0.861 122 N CB -0.431 37.358 38.487 -1.165 0.000 0.986 122 N HN -0.101 nan 8.380 nan 0.000 0.428 123 V N 0.420 120.096 119.914 -0.396 0.000 2.307 123 V HA -0.165 3.955 4.120 -0.000 0.000 0.245 123 V C 2.122 178.215 176.094 -0.003 0.000 1.045 123 V CA 1.258 63.512 62.300 -0.076 0.000 1.024 123 V CB -0.325 31.425 31.823 -0.121 0.000 0.651 123 V HN 0.146 nan 8.190 nan 0.000 0.449 124 V N 0.241 120.090 119.914 -0.110 0.000 2.407 124 V HA -0.282 3.838 4.120 -0.000 0.000 0.248 124 V C 2.398 178.488 176.094 -0.007 0.000 1.055 124 V CA 2.333 64.621 62.300 -0.020 0.000 1.049 124 V CB -0.705 31.025 31.823 -0.154 0.000 0.662 124 V HN 0.616 nan 8.190 nan 0.000 0.455 125 K N -0.705 119.626 120.400 -0.115 0.000 2.148 125 K HA -0.175 4.145 4.320 -0.000 0.000 0.204 125 K C 1.952 178.373 176.600 -0.298 0.000 1.050 125 K CA 1.782 57.921 56.287 -0.247 0.000 0.942 125 K CB -0.207 32.048 32.500 -0.408 0.000 0.724 125 K HN 0.539 nan 8.250 nan 0.000 0.446 126 Y N -0.311 119.992 120.300 0.005 0.000 2.497 126 Y HA 0.195 4.745 4.550 -0.000 0.000 0.265 126 Y C 0.366 176.290 175.900 0.041 0.000 1.111 126 Y CA -0.123 57.995 58.100 0.029 0.000 1.288 126 Y CB 1.088 39.579 38.460 0.051 0.000 1.082 126 Y HN -0.117 nan 8.280 nan 0.000 0.536 127 S N 1.044 116.854 115.700 0.183 0.000 2.204 127 S HA 0.181 4.651 4.470 -0.000 0.000 0.147 127 S C -2.140 172.553 174.600 0.156 0.000 1.711 127 S CA -0.877 57.411 58.200 0.147 0.000 1.274 127 S CB 0.698 63.986 63.200 0.148 0.000 1.257 127 S HN 0.056 nan 8.310 nan 0.000 0.404 128 P HA -0.045 nan 4.420 nan 0.000 0.225 128 P C 0.285 177.527 177.300 -0.097 0.000 1.148 128 P CA 1.094 64.245 63.100 0.086 0.000 0.779 128 P CB -0.040 31.674 31.700 0.024 0.000 0.780 129 N N -1.198 117.453 118.700 -0.081 0.000 2.205 129 N HA 0.060 4.800 4.740 -0.000 0.000 0.201 129 N C 0.584 176.009 175.510 -0.141 0.000 1.128 129 N CA -0.368 52.582 53.050 -0.167 0.000 0.867 129 N CB -0.033 38.401 38.487 -0.089 0.000 0.996 129 N HN 0.237 nan 8.380 nan 0.000 0.503 130 C N 0.450 119.728 119.300 -0.036 0.000 2.656 130 C HA 0.426 4.886 4.460 -0.000 0.000 0.391 130 C C 0.402 175.432 174.990 0.067 0.000 1.300 130 C CA -1.425 57.622 59.018 0.047 0.000 2.302 130 C CB 0.316 28.137 27.740 0.136 0.000 2.655 130 C HN 0.106 nan 8.230 nan 0.000 0.656 131 K N 1.473 121.923 120.400 0.083 0.000 2.205 131 K HA 0.599 4.919 4.320 -0.000 0.000 0.279 131 K C -0.460 176.242 176.600 0.170 0.000 1.027 131 K CA 0.098 56.460 56.287 0.125 0.000 0.932 131 K CB 0.684 33.233 32.500 0.080 0.000 1.032 131 K HN 0.673 nan 8.250 nan 0.000 0.466 132 L N 3.671 125.024 121.223 0.218 0.000 2.282 132 L HA 0.412 4.752 4.340 -0.000 0.000 0.288 132 L C -0.704 176.226 176.870 0.099 0.000 1.033 132 L CA -0.617 54.307 54.840 0.139 0.000 0.807 132 L CB 0.809 42.934 42.059 0.109 0.000 1.209 132 L HN 0.381 nan 8.230 nan 0.000 0.423 133 L N 5.504 126.763 121.223 0.061 0.000 2.316 133 L HA 0.490 4.830 4.340 -0.000 0.000 0.280 133 L C -0.819 176.078 176.870 0.046 0.000 1.006 133 L CA -0.637 54.233 54.840 0.052 0.000 0.836 133 L CB 1.306 43.385 42.059 0.033 0.000 1.221 133 L HN 0.466 nan 8.230 nan 0.000 0.418 134 I N 5.620 126.229 120.570 0.066 0.000 2.353 134 I HA 0.226 4.396 4.170 -0.000 0.000 0.293 134 I C 0.751 176.914 176.117 0.077 0.000 0.992 134 I CA -0.134 61.230 61.300 0.106 0.000 1.268 134 I CB 1.700 39.795 38.000 0.158 0.000 1.387 134 I HN 0.405 nan 8.210 nan 0.000 0.478 135 V N 2.900 122.865 119.914 0.085 0.000 3.137 135 V HA 0.065 4.185 4.120 -0.000 0.000 0.236 135 V C 1.056 177.172 176.094 0.037 0.000 1.260 135 V CA 0.162 62.479 62.300 0.028 0.000 1.244 135 V CB 0.029 31.858 31.823 0.011 0.000 1.016 135 V HN 0.745 nan 8.190 nan 0.000 0.477 136 S N 2.585 118.345 115.700 0.099 0.000 2.643 136 S HA -0.016 4.454 4.470 -0.000 0.000 0.310 136 S C 0.190 174.786 174.600 -0.007 0.000 1.253 136 S CA 0.425 58.672 58.200 0.078 0.000 1.047 136 S CB -0.144 63.180 63.200 0.207 0.000 0.767 136 S HN 0.467 nan 8.310 nan 0.000 0.498 137 N N 3.265 121.957 118.700 -0.013 0.000 2.508 137 N HA 0.371 5.111 4.740 -0.000 0.000 0.285 137 N C -2.660 172.806 175.510 -0.073 0.000 1.144 137 N CA -1.641 51.402 53.050 -0.012 0.000 0.978 137 N CB 0.877 39.386 38.487 0.036 0.000 1.180 137 N HN 0.296 nan 8.380 nan 0.000 0.484 138 P HA 0.042 nan 4.420 nan 0.000 0.287 138 P C 0.957 178.250 177.300 -0.011 0.000 1.294 138 P CA -0.186 62.914 63.100 -0.001 0.000 0.776 138 P CB 1.182 32.885 31.700 0.005 0.000 0.889 139 V N 3.661 123.603 119.914 0.046 0.000 2.490 139 V HA -0.211 3.909 4.120 -0.000 0.000 0.250 139 V C 1.551 177.671 176.094 0.043 0.000 1.061 139 V CA 2.128 64.445 62.300 0.029 0.000 1.064 139 V CB -0.687 31.153 31.823 0.029 0.000 0.670 139 V HN 0.440 nan 8.190 nan 0.000 0.461 140 D N -0.193 120.261 120.400 0.089 0.000 2.149 140 D HA -0.089 4.551 4.640 -0.000 0.000 0.201 140 D C 2.059 178.421 176.300 0.104 0.000 0.972 140 D CA 1.707 55.785 54.000 0.129 0.000 0.835 140 D CB -0.031 40.868 40.800 0.165 0.000 0.966 140 D HN 0.496 nan 8.370 nan 0.000 0.476 141 I N 0.858 121.466 120.570 0.062 0.000 2.252 141 I HA -0.195 3.975 4.170 -0.000 0.000 0.245 141 I C 2.426 178.536 176.117 -0.012 0.000 1.102 141 I CA 0.615 61.950 61.300 0.058 0.000 1.385 141 I CB -0.129 37.884 38.000 0.022 0.000 1.064 141 I HN -0.078 nan 8.210 nan 0.000 0.414 142 L N 0.113 121.253 121.223 -0.138 0.000 2.191 142 L HA -0.168 4.172 4.340 -0.000 0.000 0.212 142 L C 2.501 179.299 176.870 -0.121 0.000 1.103 142 L CA 1.197 55.853 54.840 -0.307 0.000 0.769 142 L CB -0.860 40.819 42.059 -0.633 0.000 0.908 142 L HN 0.291 nan 8.230 nan 0.000 0.438 143 T N -1.345 113.138 114.554 -0.119 0.000 2.812 143 T HA -0.231 4.119 4.350 -0.000 0.000 0.264 143 T C 1.684 176.019 174.700 -0.609 0.000 1.042 143 T CA 1.205 63.151 62.100 -0.257 0.000 1.140 143 T CB -0.344 68.390 68.868 -0.223 0.000 0.870 143 T HN 0.363 nan 8.240 nan 0.000 0.445 144 Y N 2.063 121.943 120.300 -0.700 0.000 2.224 144 Y HA -0.144 4.406 4.550 -0.000 0.000 0.289 144 Y C 2.139 177.989 175.900 -0.082 0.000 1.146 144 Y CA 0.720 58.530 58.100 -0.484 0.000 1.182 144 Y CB -0.560 37.946 38.460 0.076 0.000 0.983 144 Y HN -0.025 nan 8.280 nan 0.000 0.524 145 V N 0.603 120.397 119.914 -0.200 0.000 2.427 145 V HA -0.282 3.838 4.120 -0.000 0.000 0.248 145 V C 2.693 178.587 176.094 -0.333 0.000 1.051 145 V CA 1.722 63.768 62.300 -0.423 0.000 1.048 145 V CB -1.466 30.131 31.823 -0.376 0.000 0.666 145 V HN 0.586 nan 8.190 nan 0.000 0.456 146 A N -0.979 121.775 122.820 -0.109 0.000 1.930 146 A HA -0.252 4.068 4.320 -0.000 0.000 0.217 146 A C 1.936 179.431 177.584 -0.149 0.000 1.175 146 A CA 1.703 53.685 52.037 -0.092 0.000 0.627 146 A CB -0.792 18.206 19.000 -0.003 0.000 0.815 146 A HN 0.738 nan 8.150 nan 0.000 0.443 147 W N 0.953 122.060 121.300 -0.322 0.000 2.379 147 W HA -0.117 4.543 4.660 -0.000 0.000 0.307 147 W C 1.862 178.266 176.519 -0.191 0.000 1.200 147 W CA 1.955 59.176 57.345 -0.205 0.000 1.297 147 W CB 0.019 29.405 29.460 -0.122 0.000 1.140 147 W HN 0.058 nan 8.180 nan 0.000 0.507 148 K N 0.479 120.574 120.400 -0.507 0.000 2.057 148 K HA -0.100 4.220 4.320 -0.000 0.000 0.206 148 K C 2.012 178.392 176.600 -0.367 0.000 1.050 148 K CA 1.910 57.854 56.287 -0.571 0.000 0.935 148 K CB -1.107 31.245 32.500 -0.246 0.000 0.715 148 K HN 0.342 nan 8.250 nan 0.000 0.439 149 I N 1.135 121.505 120.570 -0.334 0.000 2.202 149 I HA -0.272 3.898 4.170 -0.000 0.000 0.242 149 I C 2.360 178.303 176.117 -0.290 0.000 1.091 149 I CA 1.514 62.660 61.300 -0.256 0.000 1.368 149 I CB -0.389 37.450 38.000 -0.269 0.000 1.058 149 I HN 0.124 nan 8.210 nan 0.000 0.410 150 S N 0.516 115.983 115.700 -0.389 0.000 2.406 150 S HA 0.005 4.475 4.470 -0.000 0.000 0.228 150 S C 1.924 176.340 174.600 -0.307 0.000 1.020 150 S CA 0.744 58.637 58.200 -0.512 0.000 0.965 150 S CB -0.309 62.307 63.200 -0.974 0.000 0.798 150 S HN 0.626 nan 8.310 nan 0.000 0.488 151 G N 0.520 109.158 108.800 -0.270 0.000 2.162 151 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.260 151 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.260 151 G C 0.086 175.055 174.900 0.115 0.000 0.976 151 G CA 0.164 45.182 45.100 -0.137 0.000 0.655 151 G HN 0.591 nan 8.290 nan 0.000 0.533 152 F N 2.191 122.110 119.950 -0.050 0.000 2.506 152 F HA 0.258 4.785 4.527 0.000 0.000 0.351 152 F C -0.657 175.280 175.800 0.227 0.000 1.136 152 F CA -1.723 56.327 58.000 0.082 0.000 1.298 152 F CB 0.591 39.666 39.000 0.126 0.000 1.145 152 F HN -0.026 nan 8.300 nan 0.000 0.593 153 P HA -0.005 nan 4.420 nan 0.000 0.269 153 P C -0.318 177.245 177.300 0.437 0.000 1.215 153 P CA -0.285 63.038 63.100 0.370 0.000 0.780 153 P CB 0.646 32.456 31.700 0.184 0.000 0.898 154 K N 1.948 122.578 120.400 0.383 0.000 2.281 154 K HA -0.173 4.147 4.320 -0.000 0.000 0.203 154 K C 1.276 177.967 176.600 0.151 0.000 1.046 154 K CA 1.392 57.787 56.287 0.180 0.000 0.938 154 K CB -0.684 31.745 32.500 -0.118 0.000 0.737 154 K HN 0.364 nan 8.250 nan 0.000 0.458 155 N N 1.780 120.559 118.700 0.131 0.000 2.381 155 N HA -0.180 4.560 4.740 -0.000 0.000 0.182 155 N C 1.120 176.706 175.510 0.126 0.000 1.025 155 N CA 0.892 54.000 53.050 0.097 0.000 0.888 155 N CB -0.196 38.329 38.487 0.063 0.000 0.965 155 N HN 0.325 nan 8.380 nan 0.000 0.438 156 R N 0.524 121.130 120.500 0.176 0.000 2.388 156 R HA 0.259 4.599 4.340 -0.000 0.000 0.247 156 R C -0.388 176.091 176.300 0.300 0.000 0.931 156 R CA -0.027 56.188 56.100 0.192 0.000 1.082 156 R CB 0.708 31.064 30.300 0.093 0.000 1.135 156 R HN 0.040 nan 8.270 nan 0.000 0.525 157 V N 2.175 122.270 119.914 0.300 0.000 2.380 157 V HA 0.384 4.504 4.120 -0.000 0.000 0.286 157 V C -0.519 175.716 176.094 0.235 0.000 1.015 157 V CA -0.795 61.671 62.300 0.278 0.000 0.834 157 V CB 1.499 33.520 31.823 0.330 0.000 1.009 157 V HN 0.045 nan 8.190 nan 0.000 0.428 158 I N 3.415 124.087 120.570 0.169 0.000 2.433 158 I HA 0.733 4.903 4.170 -0.000 0.000 0.292 158 I C 0.791 176.979 176.117 0.117 0.000 1.001 158 I CA -0.231 61.158 61.300 0.149 0.000 1.119 158 I CB 2.025 40.089 38.000 0.106 0.000 1.289 158 I HN 0.636 nan 8.210 nan 0.000 0.438 159 G N 2.277 111.157 108.800 0.133 0.000 2.322 159 G HA2 0.381 4.341 3.960 -0.000 0.000 0.309 159 G HA3 0.381 4.341 3.960 -0.000 0.000 0.309 159 G C 0.851 175.788 174.900 0.062 0.000 1.121 159 G CA -0.126 45.031 45.100 0.094 0.000 0.886 159 G HN 0.755 nan 8.290 nan 0.000 0.447 160 S N 2.204 117.913 115.700 0.015 0.000 2.420 160 S HA 0.025 4.495 4.470 -0.000 0.000 0.237 160 S C 2.118 176.699 174.600 -0.032 0.000 1.023 160 S CA 1.116 59.303 58.200 -0.023 0.000 0.991 160 S CB -0.748 62.415 63.200 -0.062 0.000 0.792 160 S HN 2.141 nan 8.310 nan 0.000 0.488 161 G N 0.908 109.689 108.800 -0.031 0.000 2.672 161 G HA2 -0.386 3.574 3.960 -0.000 0.000 0.324 161 G HA3 -0.386 3.574 3.960 -0.000 0.000 0.324 161 G C 0.767 175.679 174.900 0.020 0.000 1.286 161 G CA 0.490 45.605 45.100 0.026 0.000 1.004 161 G HN 0.891 nan 8.290 nan 0.000 0.548 162 C N 1.041 120.405 119.300 0.107 0.000 2.559 162 C HA 0.281 4.741 4.460 -0.000 0.000 0.300 162 C C 2.284 177.331 174.990 0.094 0.000 1.288 162 C CA 0.463 59.562 59.018 0.134 0.000 1.699 162 C CB -1.864 25.963 27.740 0.145 0.000 1.819 162 C HN 0.703 nan 8.230 nan 0.000 0.600 163 N N 1.178 119.918 118.700 0.066 0.000 2.244 163 N HA -0.115 4.625 4.740 -0.000 0.000 0.183 163 N C 1.585 177.117 175.510 0.037 0.000 1.016 163 N CA 1.046 54.133 53.050 0.062 0.000 0.866 163 N CB -0.084 38.441 38.487 0.064 0.000 0.980 163 N HN 0.420 nan 8.380 nan 0.000 0.430 164 L N 0.379 121.616 121.223 0.024 0.000 2.095 164 L HA 0.042 4.382 4.340 -0.000 0.000 0.204 164 L C 1.106 178.027 176.870 0.084 0.000 1.080 164 L CA 1.789 56.651 54.840 0.038 0.000 0.759 164 L CB -0.770 41.295 42.059 0.009 0.000 0.914 164 L HN 0.122 nan 8.230 nan 0.000 0.439 165 D N -0.896 119.581 120.400 0.129 0.000 2.104 165 D HA -0.175 4.465 4.640 -0.000 0.000 0.194 165 D C 2.173 178.551 176.300 0.131 0.000 0.994 165 D CA 1.690 55.778 54.000 0.146 0.000 0.830 165 D CB -0.110 40.792 40.800 0.171 0.000 0.959 165 D HN 0.285 nan 8.370 nan 0.000 0.452 166 S N 0.077 115.817 115.700 0.066 0.000 2.382 166 S HA -0.120 4.350 4.470 -0.000 0.000 0.228 166 S C 2.074 176.697 174.600 0.039 0.000 1.027 166 S CA 0.899 59.097 58.200 -0.005 0.000 0.991 166 S CB -0.289 62.794 63.200 -0.195 0.000 0.823 166 S HN 0.363 nan 8.310 nan 0.000 0.469 167 A N 1.914 124.754 122.820 0.034 0.000 1.898 167 A HA -0.069 4.251 4.320 -0.000 0.000 0.216 167 A C 2.155 179.802 177.584 0.105 0.000 1.181 167 A CA 1.187 53.251 52.037 0.045 0.000 0.620 167 A CB -0.416 18.605 19.000 0.035 0.000 0.819 167 A HN 0.390 nan 8.150 nan 0.000 0.442 168 R N -1.951 118.623 120.500 0.123 0.000 2.081 168 R HA -0.098 4.242 4.340 -0.000 0.000 0.235 168 R C 1.961 178.371 176.300 0.184 0.000 1.131 168 R CA 1.569 57.763 56.100 0.156 0.000 0.960 168 R CB -0.491 29.882 30.300 0.121 0.000 0.856 168 R HN 0.577 nan 8.270 nan 0.000 0.436 169 F N 1.655 121.638 119.950 0.055 0.000 2.095 169 F HA -0.203 4.324 4.527 -0.000 0.000 0.298 169 F C 2.127 177.949 175.800 0.037 0.000 1.104 169 F CA 1.631 59.660 58.000 0.049 0.000 1.232 169 F CB 0.034 39.046 39.000 0.020 0.000 0.987 169 F HN -0.165 nan 8.300 nan 0.000 0.475 170 R N -1.423 119.193 120.500 0.194 0.000 2.115 170 R HA -0.198 4.142 4.340 -0.000 0.000 0.230 170 R C 2.142 178.431 176.300 -0.018 0.000 1.111 170 R CA 1.520 57.664 56.100 0.073 0.000 0.976 170 R CB -1.018 29.298 30.300 0.028 0.000 0.870 170 R HN 0.466 nan 8.270 nan 0.000 0.445 171 Y N 1.754 122.009 120.300 -0.075 0.000 2.128 171 Y HA -0.215 4.335 4.550 -0.000 0.000 0.284 171 Y C 1.740 177.569 175.900 -0.119 0.000 1.154 171 Y CA 1.518 59.556 58.100 -0.103 0.000 1.149 171 Y CB -0.284 38.127 38.460 -0.080 0.000 0.976 171 Y HN -0.074 nan 8.280 nan 0.000 0.505 172 L N -0.483 120.476 121.223 -0.440 0.000 2.072 172 L HA -0.183 4.157 4.340 -0.000 0.000 0.205 172 L C 2.793 179.414 176.870 -0.414 0.000 1.079 172 L CA 1.484 56.000 54.840 -0.541 0.000 0.752 172 L CB -0.574 41.290 42.059 -0.324 0.000 0.906 172 L HN 0.330 nan 8.230 nan 0.000 0.436 173 M N 0.144 119.550 119.600 -0.325 0.000 2.073 173 M HA -0.202 4.278 4.480 -0.000 0.000 0.258 173 M C 2.182 178.436 176.300 -0.077 0.000 1.070 173 M CA 2.392 57.632 55.300 -0.101 0.000 1.103 173 M CB -0.583 32.001 32.600 -0.027 0.000 1.321 173 M HN 0.304 nan 8.290 nan 0.000 0.405 174 G N -0.474 108.237 108.800 -0.148 0.000 2.442 174 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.219 174 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.219 174 G C 1.330 176.120 174.900 -0.183 0.000 1.141 174 G CA 1.168 46.184 45.100 -0.140 0.000 0.763 174 G HN 0.685 nan 8.290 nan 0.000 0.554 175 E N 0.000 120.003 120.200 -0.329 0.000 2.106 175 E HA -0.062 4.288 4.350 -0.000 0.000 0.192 175 E C 2.636 179.115 176.600 -0.201 0.000 0.984 175 E CA 0.332 56.547 56.400 -0.309 0.000 0.806 175 E CB -0.047 29.354 29.700 -0.498 0.000 0.750 175 E HN 0.371 nan 8.360 nan 0.000 0.458 176 R N -0.327 120.056 120.500 -0.196 0.000 2.073 176 R HA -0.072 4.268 4.340 -0.000 0.000 0.229 176 R C 1.931 178.212 176.300 -0.031 0.000 1.120 176 R CA 0.748 56.756 56.100 -0.154 0.000 0.967 176 R CB 0.028 30.172 30.300 -0.260 0.000 0.862 176 R HN 0.164 nan 8.270 nan 0.000 0.436 177 L N -0.547 120.693 121.223 0.028 0.000 2.509 177 L HA 0.204 4.544 4.340 -0.000 0.000 0.222 177 L C 0.931 177.812 176.870 0.018 0.000 1.123 177 L CA 0.994 55.870 54.840 0.059 0.000 0.856 177 L CB -0.467 41.647 42.059 0.092 0.000 0.985 177 L HN 0.432 nan 8.230 nan 0.000 0.456 178 G N 0.287 109.078 108.800 -0.015 0.000 2.314 178 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.292 178 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.292 178 G C -0.088 174.817 174.900 0.009 0.000 1.059 178 G CA 0.427 45.520 45.100 -0.011 0.000 0.982 178 G HN 0.157 nan 8.290 nan 0.000 0.505 179 V N 0.427 120.344 119.914 0.005 0.000 2.925 179 V HA 0.450 4.570 4.120 -0.000 0.000 0.311 179 V C 0.496 176.612 176.094 0.036 0.000 1.104 179 V CA -1.424 60.897 62.300 0.036 0.000 0.954 179 V CB 2.023 33.870 31.823 0.040 0.000 1.022 179 V HN 0.509 nan 8.190 nan 0.000 0.427 180 H N 5.196 124.261 119.070 -0.010 0.000 2.928 180 H HA 0.104 4.660 4.556 -0.000 0.000 0.338 180 H C -1.777 173.533 175.328 -0.029 0.000 1.047 180 H CA -0.974 55.069 56.048 -0.008 0.000 1.435 180 H CB 2.048 31.809 29.762 -0.000 0.000 1.428 180 H HN 0.337 nan 8.280 nan 0.000 0.590 181 P HA -0.202 nan 4.420 nan 0.000 0.217 181 P C 1.850 179.148 177.300 -0.005 0.000 1.148 181 P CA 0.540 63.575 63.100 -0.108 0.000 0.828 181 P CB 0.333 31.949 31.700 -0.139 0.000 0.783 182 L N -0.730 120.650 121.223 0.261 0.000 2.083 182 L HA -0.088 4.252 4.340 -0.000 0.000 0.209 182 L C 1.854 178.684 176.870 -0.067 0.000 1.083 182 L CA 2.005 56.920 54.840 0.126 0.000 0.752 182 L CB -1.738 40.418 42.059 0.161 0.000 0.899 182 L HN -0.006 nan 8.230 nan 0.000 0.433 183 S N -1.947 113.743 115.700 -0.015 0.000 2.593 183 S HA 0.028 4.498 4.470 -0.000 0.000 0.217 183 S C 0.743 175.220 174.600 -0.205 0.000 0.966 183 S CA -0.259 57.904 58.200 -0.061 0.000 0.914 183 S CB -0.141 63.094 63.200 0.058 0.000 0.776 183 S HN 0.315 nan 8.310 nan 0.000 0.523 184 C N 3.487 122.615 119.300 -0.286 0.000 2.281 184 C HA 0.493 4.953 4.460 -0.000 0.000 0.325 184 C C 0.165 174.943 174.990 -0.352 0.000 1.282 184 C CA -1.044 57.866 59.018 -0.180 0.000 1.640 184 C CB -0.407 27.301 27.740 -0.053 0.000 2.288 184 C HN 0.492 nan 8.230 nan 0.000 0.507 185 H N 1.238 120.367 119.070 0.097 0.000 2.492 185 H HA 0.735 5.291 4.556 -0.000 0.000 0.345 185 H C 0.220 175.613 175.328 0.109 0.000 1.136 185 H CA -0.077 56.020 56.048 0.082 0.000 1.202 185 H CB 2.174 32.026 29.762 0.151 0.000 1.524 185 H HN 0.942 nan 8.280 nan 0.000 0.506 186 G N 1.440 110.268 108.800 0.046 0.000 2.473 186 G HA2 0.287 4.247 3.960 -0.000 0.000 0.298 186 G HA3 0.287 4.247 3.960 -0.000 0.000 0.298 186 G C -2.298 172.302 174.900 -0.501 0.000 1.575 186 G CA -0.928 44.154 45.100 -0.030 0.000 0.846 186 G HN 0.390 nan 8.290 nan 0.000 0.585 187 W N 0.602 121.737 121.300 -0.274 0.000 2.736 187 W HA 0.652 5.312 4.660 -0.000 0.000 0.335 187 W C -0.386 175.913 176.519 -0.367 0.000 1.059 187 W CA -0.902 56.302 57.345 -0.234 0.000 1.226 187 W CB 2.562 31.939 29.460 -0.139 0.000 1.416 187 W HN 0.351 nan 8.180 nan 0.000 0.505 188 V N 4.978 124.849 119.914 -0.073 0.000 2.444 188 V HA 0.462 4.582 4.120 -0.000 0.000 0.294 188 V C -0.587 175.534 176.094 0.044 0.000 1.022 188 V CA -0.748 61.501 62.300 -0.085 0.000 0.850 188 V CB 0.974 32.774 31.823 -0.037 0.000 0.992 188 V HN 0.310 nan 8.190 nan 0.000 0.426 189 L N 3.161 124.389 121.223 0.009 0.000 2.256 189 L HA 1.079 5.419 4.340 -0.000 0.000 0.261 189 L C 0.776 177.658 176.870 0.020 0.000 1.022 189 L CA 0.897 55.757 54.840 0.034 0.000 0.828 189 L CB 1.415 43.463 42.059 -0.018 0.000 1.374 189 L HN 0.889 nan 8.230 nan 0.000 0.436 190 G N 0.380 109.198 108.800 0.029 0.000 2.513 190 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.227 190 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.227 190 G C -0.353 174.595 174.900 0.081 0.000 1.176 190 G CA -0.054 45.065 45.100 0.032 0.000 0.967 190 G HN 0.739 nan 8.290 nan 0.000 0.587 191 E N 0.541 120.790 120.200 0.083 0.000 2.289 191 E HA 0.360 4.710 4.350 -0.000 0.000 0.278 191 E C 0.052 176.727 176.600 0.126 0.000 1.032 191 E CA -0.441 56.022 56.400 0.106 0.000 0.854 191 E CB 0.436 30.184 29.700 0.080 0.000 1.046 191 E HN 0.644 nan 8.360 nan 0.000 0.409 192 H N 3.920 123.027 119.070 0.062 0.000 3.629 192 H HA 0.278 4.834 4.556 -0.000 0.000 0.245 192 H C -0.206 175.146 175.328 0.039 0.000 1.599 192 H CA 1.058 57.135 56.048 0.048 0.000 1.557 192 H CB -0.495 29.291 29.762 0.040 0.000 1.823 192 H HN 0.617 nan 8.280 nan 0.000 0.614 193 G N 2.331 111.015 108.800 -0.193 0.000 2.450 193 G HA2 -0.057 3.903 3.960 -0.000 0.000 0.273 193 G HA3 -0.057 3.903 3.960 -0.000 0.000 0.273 193 G C -0.055 174.820 174.900 -0.042 0.000 1.221 193 G CA -0.169 44.823 45.100 -0.179 0.000 0.900 193 G HN 0.302 nan 8.290 nan 0.000 0.483 194 D N 0.448 120.864 120.400 0.027 0.000 2.149 194 D HA -0.078 4.562 4.640 -0.000 0.000 0.198 194 D C 2.439 178.790 176.300 0.085 0.000 0.990 194 D CA 2.012 56.054 54.000 0.070 0.000 0.839 194 D CB -0.061 40.784 40.800 0.075 0.000 0.948 194 D HN 0.429 nan 8.370 nan 0.000 0.460 195 S N -0.260 115.486 115.700 0.076 0.000 2.618 195 S HA 0.160 4.630 4.470 -0.000 0.000 0.242 195 S C 0.491 175.152 174.600 0.101 0.000 0.972 195 S CA -0.574 57.679 58.200 0.090 0.000 1.004 195 S CB -0.419 62.819 63.200 0.064 0.000 0.778 195 S HN 0.099 nan 8.310 nan 0.000 0.459 196 S N 0.810 116.596 115.700 0.143 0.000 2.579 196 S HA 0.498 4.968 4.470 -0.000 0.000 0.275 196 S C -0.062 174.608 174.600 0.117 0.000 1.345 196 S CA -0.614 57.675 58.200 0.148 0.000 1.031 196 S CB 0.866 64.177 63.200 0.186 0.000 0.892 196 S HN 0.308 nan 8.310 nan 0.000 0.529 197 V N 3.814 123.716 119.914 -0.020 0.000 2.334 197 V HA 0.425 4.545 4.120 -0.000 0.000 0.281 197 V C -2.268 173.609 176.094 -0.363 0.000 1.016 197 V CA -1.951 60.227 62.300 -0.203 0.000 0.832 197 V CB 1.019 32.748 31.823 -0.157 0.000 0.999 197 V HN 0.828 nan 8.190 nan 0.000 0.439 198 P HA 0.175 nan 4.420 nan 0.000 0.280 198 P C -0.269 176.484 177.300 -0.913 0.000 1.300 198 P CA -0.099 62.438 63.100 -0.938 0.000 0.785 198 P CB 1.236 32.080 31.700 -1.427 0.000 0.874 199 V N 5.256 124.833 119.914 -0.562 0.000 2.229 199 V HA 0.028 4.148 4.120 -0.000 0.000 0.245 199 V C 1.241 177.186 176.094 -0.248 0.000 1.243 199 V CA -0.173 61.931 62.300 -0.327 0.000 1.176 199 V CB -1.253 30.480 31.823 -0.151 0.000 1.323 199 V HN 0.594 nan 8.190 nan 0.000 0.499 200 W N 2.050 123.331 121.300 -0.031 0.000 2.308 200 W HA -0.272 4.388 4.660 -0.000 0.000 0.301 200 W C 2.610 179.136 176.519 0.011 0.000 1.220 200 W CA 1.327 58.676 57.345 0.007 0.000 1.240 200 W CB -0.483 28.987 29.460 0.017 0.000 1.142 200 W HN 0.681 nan 8.180 nan 0.000 0.521 201 S N -0.639 115.171 115.700 0.184 0.000 2.507 201 S HA 0.025 4.495 4.470 -0.000 0.000 0.235 201 S C 1.746 176.398 174.600 0.087 0.000 0.988 201 S CA 0.988 59.257 58.200 0.115 0.000 0.944 201 S CB -0.601 62.639 63.200 0.066 0.000 0.762 201 S HN 0.257 nan 8.310 nan 0.000 0.526 202 G N 0.305 109.159 108.800 0.090 0.000 3.126 202 G HA2 0.339 4.299 3.960 -0.000 0.000 0.224 202 G HA3 0.339 4.299 3.960 -0.000 0.000 0.224 202 G C 0.149 175.162 174.900 0.188 0.000 1.142 202 G CA -0.539 44.629 45.100 0.113 0.000 0.759 202 G HN 0.503 nan 8.290 nan 0.000 0.550 203 M N 2.601 122.307 119.600 0.177 0.000 2.200 203 M HA 0.302 4.782 4.480 -0.000 0.000 0.355 203 M C -0.534 175.862 176.300 0.160 0.000 1.283 203 M CA -0.123 55.300 55.300 0.204 0.000 1.124 203 M CB 0.500 33.248 32.600 0.246 0.000 1.625 203 M HN 0.383 nan 8.290 nan 0.000 0.463 204 N N 2.853 121.663 118.700 0.183 0.000 3.127 204 N HA 0.401 5.141 4.740 -0.000 0.000 0.239 204 N C -2.305 173.318 175.510 0.188 0.000 1.407 204 N CA -0.820 52.319 53.050 0.147 0.000 0.891 204 N CB 1.514 40.082 38.487 0.134 0.000 1.447 204 N HN 0.451 nan 8.380 nan 0.000 0.507 205 V N 0.338 120.336 119.914 0.139 0.000 2.638 205 V HA 0.683 4.803 4.120 -0.000 0.000 0.306 205 V C 0.824 176.992 176.094 0.123 0.000 1.052 205 V CA 0.033 62.424 62.300 0.152 0.000 0.885 205 V CB 0.807 32.687 31.823 0.094 0.000 0.999 205 V HN 1.260 nan 8.190 nan 0.000 0.424 206 A N 3.666 126.572 122.820 0.144 0.000 2.826 206 A HA -0.007 4.313 4.320 -0.000 0.000 0.274 206 A C 1.795 179.414 177.584 0.058 0.000 1.443 206 A CA 1.568 53.659 52.037 0.090 0.000 0.833 206 A CB -1.594 17.447 19.000 0.067 0.000 1.023 206 A HN 2.759 nan 8.150 nan 0.000 0.600 207 G N -3.333 105.503 108.800 0.060 0.000 2.179 207 G HA2 0.061 4.021 3.960 -0.000 0.000 0.260 207 G HA3 0.061 4.021 3.960 -0.000 0.000 0.260 207 G C 1.024 175.946 174.900 0.037 0.000 0.977 207 G CA 0.935 46.054 45.100 0.032 0.000 0.641 207 G HN 2.366 nan 8.290 nan 0.000 0.533 208 V N 1.398 121.340 119.914 0.047 0.000 2.385 208 V HA 0.743 4.863 4.120 -0.000 0.000 0.269 208 V C 0.797 176.914 176.094 0.039 0.000 1.043 208 V CA 0.330 62.651 62.300 0.036 0.000 0.906 208 V CB 1.278 33.118 31.823 0.029 0.000 0.995 208 V HN 1.220 nan 8.190 nan 0.000 0.467 209 S N 6.578 122.298 115.700 0.034 0.000 2.481 209 S HA 0.139 4.609 4.470 -0.000 0.000 0.282 209 S C 0.942 175.555 174.600 0.021 0.000 1.243 209 S CA -0.507 57.716 58.200 0.038 0.000 1.078 209 S CB 0.561 63.783 63.200 0.036 0.000 0.916 209 S HN 0.767 nan 8.310 nan 0.000 0.495 210 L N 5.081 126.309 121.223 0.007 0.000 2.131 210 L HA 0.032 4.372 4.340 -0.000 0.000 0.210 210 L C 2.388 179.245 176.870 -0.022 0.000 1.092 210 L CA 1.697 56.507 54.840 -0.051 0.000 0.759 210 L CB -1.013 40.953 42.059 -0.155 0.000 0.903 210 L HN 0.696 nan 8.230 nan 0.000 0.435 211 K N -0.592 119.819 120.400 0.020 0.000 2.026 211 K HA -0.135 4.185 4.320 -0.000 0.000 0.208 211 K C 2.012 178.618 176.600 0.011 0.000 1.048 211 K CA 1.929 58.231 56.287 0.026 0.000 0.929 211 K CB -0.457 32.083 32.500 0.065 0.000 0.713 211 K HN 0.212 nan 8.250 nan 0.000 0.439 212 T N 1.334 115.898 114.554 0.016 0.000 2.788 212 T HA -0.091 4.259 4.350 -0.000 0.000 0.268 212 T C 1.610 176.317 174.700 0.012 0.000 1.044 212 T CA 1.400 63.505 62.100 0.010 0.000 1.139 212 T CB -0.175 68.701 68.868 0.012 0.000 0.867 212 T HN 0.138 nan 8.240 nan 0.000 0.454 213 L N -0.292 120.944 121.223 0.021 0.000 2.191 213 L HA -0.031 4.309 4.340 -0.000 0.000 0.212 213 L C 1.076 177.997 176.870 0.084 0.000 1.103 213 L CA 1.137 55.998 54.840 0.035 0.000 0.769 213 L CB -0.129 41.941 42.059 0.020 0.000 0.908 213 L HN 0.423 nan 8.230 nan 0.000 0.438 214 H N -1.509 117.522 119.070 -0.064 0.000 2.661 214 H HA 0.195 4.751 4.556 -0.000 0.000 0.243 214 H C -2.255 173.023 175.328 -0.083 0.000 1.410 214 H CA -1.241 54.764 56.048 -0.072 0.000 1.509 214 H CB 0.940 30.638 29.762 -0.105 0.000 1.761 214 H HN -0.202 nan 8.280 nan 0.000 0.576 215 P HA -0.124 nan 4.420 nan 0.000 0.222 215 P C 0.707 177.847 177.300 -0.268 0.000 1.142 215 P CA 1.077 64.067 63.100 -0.183 0.000 0.788 215 P CB 0.356 31.981 31.700 -0.124 0.000 0.767 216 D N -1.226 118.888 120.400 -0.476 0.000 2.363 216 D HA -0.009 4.631 4.640 -0.000 0.000 0.220 216 D C 0.748 176.856 176.300 -0.319 0.000 0.994 216 D CA 0.121 53.889 54.000 -0.387 0.000 0.890 216 D CB -0.436 40.130 40.800 -0.390 0.000 0.906 216 D HN 0.128 nan 8.370 nan 0.000 0.530 217 L N 0.574 121.627 121.223 -0.284 0.000 2.706 217 L HA 0.092 4.432 4.340 -0.000 0.000 0.282 217 L C 1.470 177.943 176.870 -0.662 0.000 1.219 217 L CA 1.208 55.906 54.840 -0.237 0.000 0.935 217 L CB -0.002 41.972 42.059 -0.142 0.000 1.204 217 L HN 0.338 nan 8.230 nan 0.000 0.491 218 G N 1.904 110.111 108.800 -0.988 0.000 2.179 218 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.260 218 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.260 218 G C 0.540 175.063 174.900 -0.628 0.000 0.977 218 G CA 0.287 44.372 45.100 -1.690 0.000 0.641 218 G HN 0.801 nan 8.290 nan 0.000 0.533 219 T N 0.416 114.754 114.554 -0.360 0.000 2.928 219 T HA 0.476 4.826 4.350 -0.000 0.000 0.284 219 T C 1.301 175.951 174.700 -0.083 0.000 1.008 219 T CA 0.250 62.249 62.100 -0.167 0.000 1.057 219 T CB 0.973 69.748 68.868 -0.156 0.000 1.018 219 T HN 0.118 nan 8.240 nan 0.000 0.493 220 D N 1.711 122.088 120.400 -0.038 0.000 2.117 220 D HA -0.061 4.579 4.640 -0.000 0.000 0.197 220 D C 1.489 177.784 176.300 -0.009 0.000 0.987 220 D CA 1.254 55.250 54.000 -0.007 0.000 0.829 220 D CB 0.053 40.855 40.800 0.002 0.000 0.961 220 D HN 0.457 nan 8.370 nan 0.000 0.460 221 K N 0.312 120.698 120.400 -0.022 0.000 2.525 221 K HA -0.011 4.309 4.320 -0.000 0.000 0.192 221 K C 0.084 176.676 176.600 -0.014 0.000 1.029 221 K CA -0.047 56.229 56.287 -0.018 0.000 1.029 221 K CB 0.078 32.561 32.500 -0.028 0.000 0.814 221 K HN 0.075 nan 8.250 nan 0.000 0.503 222 D N 1.688 122.082 120.400 -0.010 0.000 2.363 222 D HA -0.025 4.615 4.640 -0.000 0.000 0.263 222 D C 0.299 176.655 176.300 0.092 0.000 1.258 222 D CA 0.306 54.335 54.000 0.047 0.000 0.907 222 D CB 0.956 41.809 40.800 0.089 0.000 1.107 222 D HN -0.059 nan 8.370 nan 0.000 0.495 223 K N 2.522 122.988 120.400 0.110 0.000 2.280 223 K HA -0.084 4.236 4.320 -0.000 0.000 0.202 223 K C 1.346 178.001 176.600 0.091 0.000 1.047 223 K CA 0.977 57.316 56.287 0.086 0.000 0.942 223 K CB 0.148 32.697 32.500 0.081 0.000 0.739 223 K HN 0.507 nan 8.250 nan 0.000 0.457 224 E N 0.684 120.987 120.200 0.171 0.000 2.442 224 E HA -0.008 4.342 4.350 -0.000 0.000 0.195 224 E C -0.386 176.199 176.600 -0.026 0.000 1.030 224 E CA -0.104 56.349 56.400 0.089 0.000 0.869 224 E CB 0.223 30.052 29.700 0.215 0.000 0.857 224 E HN 0.140 nan 8.360 nan 0.000 0.505 225 Q N -0.865 118.976 119.800 0.069 0.000 2.448 225 Q HA -0.211 4.129 4.340 -0.000 0.000 0.356 225 Q C -0.556 175.432 176.000 -0.019 0.000 1.430 225 Q CA 0.516 56.333 55.803 0.023 0.000 1.011 225 Q CB -1.524 27.201 28.738 -0.021 0.000 1.203 225 Q HN 0.503 nan 8.270 nan 0.000 0.351 226 W N 0.886 122.172 121.300 -0.024 0.000 2.576 226 W HA 0.019 4.679 4.660 0.000 0.000 0.270 226 W C 2.033 178.644 176.519 0.154 0.000 1.255 226 W CA 0.542 57.903 57.345 0.028 0.000 1.314 226 W CB 0.148 29.604 29.460 -0.008 0.000 1.101 226 W HN 0.268 nan 8.180 nan 0.000 0.595 227 K N 0.764 121.292 120.400 0.212 0.000 2.144 227 K HA -0.242 4.078 4.320 -0.000 0.000 0.209 227 K C 1.555 178.386 176.600 0.386 0.000 1.047 227 K CA 1.583 58.079 56.287 0.348 0.000 0.927 227 K CB -0.337 32.272 32.500 0.182 0.000 0.716 227 K HN 0.231 nan 8.250 nan 0.000 0.454 228 E N 0.357 120.677 120.200 0.201 0.000 2.153 228 E HA -0.126 4.224 4.350 -0.000 0.000 0.194 228 E C 2.126 178.802 176.600 0.126 0.000 0.988 228 E CA 0.627 57.099 56.400 0.120 0.000 0.811 228 E CB -0.198 29.507 29.700 0.008 0.000 0.746 228 E HN 0.087 nan 8.360 nan 0.000 0.466 229 V N 0.787 120.798 119.914 0.161 0.000 2.287 229 V HA -0.278 3.842 4.120 -0.000 0.000 0.248 229 V C 2.379 178.621 176.094 0.246 0.000 1.053 229 V CA 2.202 64.555 62.300 0.088 0.000 1.027 229 V CB -0.665 31.156 31.823 -0.003 0.000 0.646 229 V HN 0.293 nan 8.190 nan 0.000 0.447 230 H N 0.611 119.931 119.070 0.417 0.000 2.353 230 H HA -0.104 4.452 4.556 -0.000 0.000 0.300 230 H C 2.170 177.640 175.328 0.237 0.000 1.090 230 H CA 1.583 57.859 56.048 0.380 0.000 1.327 230 H CB 0.069 30.056 29.762 0.375 0.000 1.383 230 H HN 0.162 nan 8.280 nan 0.000 0.508 231 K N 0.538 121.041 120.400 0.172 0.000 2.097 231 K HA -0.076 4.244 4.320 -0.000 0.000 0.205 231 K C 2.205 178.808 176.600 0.006 0.000 1.050 231 K CA 1.216 57.533 56.287 0.049 0.000 0.938 231 K CB -0.306 32.263 32.500 0.114 0.000 0.718 231 K HN 0.594 nan 8.250 nan 0.000 0.442 232 Q N 0.421 120.238 119.800 0.028 0.000 2.170 232 Q HA -0.079 4.261 4.340 -0.000 0.000 0.203 232 Q C 2.065 178.070 176.000 0.009 0.000 0.976 232 Q CA 1.022 56.836 55.803 0.018 0.000 0.858 232 Q CB -0.191 28.553 28.738 0.009 0.000 0.907 232 Q HN 0.005 nan 8.270 nan 0.000 0.433 233 V N 0.193 120.102 119.914 -0.009 0.000 2.307 233 V HA -0.223 3.897 4.120 -0.000 0.000 0.245 233 V C 2.229 178.280 176.094 -0.071 0.000 1.045 233 V CA 1.376 63.672 62.300 -0.008 0.000 1.024 233 V CB -0.426 31.436 31.823 0.064 0.000 0.651 233 V HN 0.183 nan 8.190 nan 0.000 0.449 234 V N -0.056 119.750 119.914 -0.180 0.000 2.324 234 V HA -0.296 3.824 4.120 -0.000 0.000 0.250 234 V C 2.260 178.382 176.094 0.046 0.000 1.060 234 V CA 2.207 64.442 62.300 -0.108 0.000 1.042 234 V CB -0.601 31.153 31.823 -0.114 0.000 0.650 234 V HN 0.633 nan 8.190 nan 0.000 0.450 235 E N -0.110 120.135 120.200 0.076 0.000 2.478 235 E HA -0.060 4.290 4.350 -0.000 0.000 0.194 235 E C 2.202 178.885 176.600 0.138 0.000 1.045 235 E CA 0.761 57.282 56.400 0.202 0.000 0.868 235 E CB 0.005 29.778 29.700 0.122 0.000 0.885 235 E HN 0.793 nan 8.360 nan 0.000 0.505 236 S N 1.004 116.722 115.700 0.030 0.000 2.370 236 S HA -0.201 4.269 4.470 -0.000 0.000 0.226 236 S C 2.269 176.831 174.600 -0.064 0.000 1.033 236 S CA 0.936 59.134 58.200 -0.003 0.000 1.011 236 S CB -0.248 62.953 63.200 0.001 0.000 0.852 236 S HN 0.270 nan 8.310 nan 0.000 0.457 237 A N 1.334 124.042 122.820 -0.187 0.000 1.865 237 A HA -0.037 4.283 4.320 -0.000 0.000 0.217 237 A C 2.058 179.466 177.584 -0.292 0.000 1.191 237 A CA 1.673 53.529 52.037 -0.302 0.000 0.623 237 A CB -1.364 17.341 19.000 -0.492 0.000 0.826 237 A HN 0.681 nan 8.150 nan 0.000 0.444 238 Y N 0.330 120.621 120.300 -0.016 0.000 2.145 238 Y HA -0.200 4.350 4.550 -0.000 0.000 0.286 238 Y C 2.673 178.563 175.900 -0.015 0.000 1.145 238 Y CA 1.318 59.410 58.100 -0.013 0.000 1.148 238 Y CB -0.296 38.155 38.460 -0.015 0.000 0.981 238 Y HN 0.279 nan 8.280 nan 0.000 0.507 239 E N 0.070 120.346 120.200 0.126 0.000 2.051 239 E HA -0.159 4.191 4.350 -0.000 0.000 0.192 239 E C 2.420 179.029 176.600 0.016 0.000 0.991 239 E CA 1.511 57.950 56.400 0.065 0.000 0.799 239 E CB -0.638 29.090 29.700 0.047 0.000 0.748 239 E HN 0.342 nan 8.360 nan 0.000 0.449 240 V N 1.626 121.530 119.914 -0.017 0.000 2.358 240 V HA -0.210 3.910 4.120 -0.000 0.000 0.246 240 V C 2.481 178.532 176.094 -0.071 0.000 1.047 240 V CA 1.231 63.498 62.300 -0.055 0.000 1.035 240 V CB -0.447 31.332 31.823 -0.075 0.000 0.658 240 V HN 0.161 nan 8.190 nan 0.000 0.452 241 I N 0.702 121.241 120.570 -0.052 0.000 2.208 241 I HA -0.301 3.869 4.170 -0.000 0.000 0.245 241 I C 2.535 178.652 176.117 -0.000 0.000 1.097 241 I CA 2.160 63.443 61.300 -0.028 0.000 1.363 241 I CB -0.308 37.693 38.000 0.002 0.000 1.051 241 I HN 0.398 nan 8.210 nan 0.000 0.413 242 K N 0.156 120.570 120.400 0.023 0.000 2.486 242 K HA -0.105 4.215 4.320 -0.000 0.000 0.194 242 K C 1.764 178.368 176.600 0.007 0.000 1.033 242 K CA 0.849 57.153 56.287 0.029 0.000 1.004 242 K CB 0.166 32.694 32.500 0.046 0.000 0.798 242 K HN 0.152 nan 8.250 nan 0.000 0.495 243 L N 1.556 122.770 121.223 -0.015 0.000 2.200 243 L HA 0.095 4.435 4.340 -0.000 0.000 0.200 243 L C 1.725 178.567 176.870 -0.047 0.000 1.072 243 L CA 1.647 56.471 54.840 -0.026 0.000 0.787 243 L CB 0.074 42.115 42.059 -0.031 0.000 0.957 243 L HN 0.366 nan 8.230 nan 0.000 0.459 244 K N -2.874 117.467 120.400 -0.098 0.000 2.477 244 K HA 0.509 4.829 4.320 -0.000 0.000 0.208 244 K C 1.042 177.542 176.600 -0.166 0.000 1.117 244 K CA 0.660 56.856 56.287 -0.151 0.000 1.039 244 K CB 0.828 33.179 32.500 -0.248 0.000 0.937 244 K HN 0.068 nan 8.250 nan 0.000 0.570 245 G N 0.848 109.595 108.800 -0.088 0.000 2.213 245 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.226 245 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.226 245 G C -0.238 174.775 174.900 0.188 0.000 0.992 245 G CA 0.335 45.481 45.100 0.077 0.000 0.632 245 G HN 0.546 nan 8.290 nan 0.000 0.511 246 Y N -1.924 118.350 120.300 -0.044 0.000 2.810 246 Y HA 0.617 5.167 4.550 -0.000 0.000 0.355 246 Y C -0.369 175.479 175.900 -0.086 0.000 1.211 246 Y CA -0.597 57.462 58.100 -0.068 0.000 1.112 246 Y CB 0.249 38.659 38.460 -0.084 0.000 1.383 246 Y HN 0.861 nan 8.280 nan 0.000 0.458 247 T N -1.290 113.279 114.554 0.024 0.000 2.932 247 T HA 0.734 5.084 4.350 -0.000 0.000 0.289 247 T C 0.129 174.829 174.700 0.000 0.000 1.039 247 T CA 0.049 62.102 62.100 -0.079 0.000 1.024 247 T CB 1.727 70.563 68.868 -0.054 0.000 1.090 247 T HN 1.712 nan 8.240 nan 0.000 0.496 248 S N -0.289 115.329 115.700 -0.137 0.000 3.352 248 S HA 0.047 4.517 4.470 -0.000 0.000 0.242 248 S C 1.120 175.596 174.600 -0.207 0.000 1.075 248 S CA -0.433 57.636 58.200 -0.218 0.000 1.026 248 S CB -0.888 62.083 63.200 -0.381 0.000 1.009 248 S HN 0.770 nan 8.310 nan 0.000 0.429 249 W N 3.104 124.416 121.300 0.020 0.000 2.335 249 W HA 0.193 4.853 4.660 -0.000 0.000 0.311 249 W C 3.013 179.521 176.519 -0.017 0.000 1.213 249 W CA 1.058 58.401 57.345 -0.004 0.000 1.274 249 W CB -0.474 28.970 29.460 -0.027 0.000 1.148 249 W HN 0.538 nan 8.180 nan 0.000 0.498 250 A N 0.306 123.237 122.820 0.185 0.000 1.877 250 A HA -0.211 4.109 4.320 -0.000 0.000 0.216 250 A C 1.919 179.536 177.584 0.056 0.000 1.186 250 A CA 1.830 53.920 52.037 0.088 0.000 0.620 250 A CB -0.955 18.067 19.000 0.036 0.000 0.822 250 A HN 0.257 nan 8.150 nan 0.000 0.443 251 I N 0.325 120.912 120.570 0.030 0.000 2.394 251 I HA -0.073 4.097 4.170 -0.000 0.000 0.251 251 I C 2.209 178.336 176.117 0.016 0.000 1.136 251 I CA 1.234 62.535 61.300 0.002 0.000 1.425 251 I CB -0.861 37.126 38.000 -0.023 0.000 1.079 251 I HN 0.210 nan 8.210 nan 0.000 0.425 252 G N 0.587 109.412 108.800 0.042 0.000 2.433 252 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.216 252 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.216 252 G C 1.678 176.622 174.900 0.074 0.000 1.186 252 G CA 1.078 46.216 45.100 0.063 0.000 0.779 252 G HN 0.454 nan 8.290 nan 0.000 0.543 253 L N 0.620 121.900 121.223 0.095 0.000 2.083 253 L HA -0.083 4.257 4.340 -0.000 0.000 0.209 253 L C 3.098 179.998 176.870 0.051 0.000 1.083 253 L CA 1.252 56.136 54.840 0.074 0.000 0.752 253 L CB -0.465 41.638 42.059 0.073 0.000 0.899 253 L HN 0.343 nan 8.230 nan 0.000 0.433 254 S N -0.317 115.407 115.700 0.040 0.000 2.359 254 S HA -0.165 4.305 4.470 -0.000 0.000 0.224 254 S C 1.985 176.588 174.600 0.004 0.000 1.035 254 S CA 1.497 59.712 58.200 0.024 0.000 1.018 254 S CB -0.160 63.045 63.200 0.009 0.000 0.876 254 S HN 0.182 nan 8.310 nan 0.000 0.448 255 V N 2.028 121.943 119.914 0.001 0.000 2.358 255 V HA -0.100 4.020 4.120 -0.000 0.000 0.246 255 V C 2.822 178.913 176.094 -0.006 0.000 1.047 255 V CA 1.659 63.953 62.300 -0.011 0.000 1.035 255 V CB -1.286 30.533 31.823 -0.007 0.000 0.658 255 V HN 0.612 nan 8.190 nan 0.000 0.452 256 A N 0.058 122.887 122.820 0.015 0.000 1.940 256 A HA -0.318 4.002 4.320 -0.000 0.000 0.219 256 A C 2.020 179.615 177.584 0.017 0.000 1.176 256 A CA 2.248 54.298 52.037 0.022 0.000 0.631 256 A CB -0.686 18.337 19.000 0.039 0.000 0.814 256 A HN 0.619 nan 8.150 nan 0.000 0.446 257 D N -0.173 120.239 120.400 0.020 0.000 2.097 257 D HA -0.131 4.509 4.640 -0.000 0.000 0.195 257 D C 1.835 178.105 176.300 -0.051 0.000 0.989 257 D CA 1.448 55.470 54.000 0.036 0.000 0.827 257 D CB -0.192 40.656 40.800 0.080 0.000 0.966 257 D HN 0.443 nan 8.370 nan 0.000 0.456 258 L N 0.065 121.198 121.223 -0.150 0.000 2.027 258 L HA -0.065 4.275 4.340 -0.000 0.000 0.206 258 L C 2.705 179.504 176.870 -0.118 0.000 1.074 258 L CA 1.059 55.733 54.840 -0.277 0.000 0.745 258 L CB -0.714 41.214 42.059 -0.218 0.000 0.898 258 L HN 0.054 nan 8.230 nan 0.000 0.433 259 A N 0.098 122.887 122.820 -0.052 0.000 1.927 259 A HA -0.317 4.003 4.320 -0.000 0.000 0.220 259 A C 2.290 179.877 177.584 0.005 0.000 1.185 259 A CA 2.299 54.329 52.037 -0.012 0.000 0.639 259 A CB -0.648 18.354 19.000 0.002 0.000 0.820 259 A HN 0.543 nan 8.150 nan 0.000 0.451 260 E N -0.497 119.711 120.200 0.013 0.000 2.072 260 E HA -0.132 4.218 4.350 -0.000 0.000 0.191 260 E C 2.145 178.776 176.600 0.052 0.000 0.985 260 E CA 1.256 57.679 56.400 0.038 0.000 0.801 260 E CB -0.115 29.618 29.700 0.055 0.000 0.750 260 E HN 0.542 nan 8.360 nan 0.000 0.452 261 S N 0.455 116.191 115.700 0.060 0.000 2.368 261 S HA -0.114 4.356 4.470 -0.000 0.000 0.225 261 S C 1.933 176.571 174.600 0.064 0.000 1.030 261 S CA 1.047 59.308 58.200 0.102 0.000 0.999 261 S CB -0.180 63.134 63.200 0.190 0.000 0.844 261 S HN 0.285 nan 8.310 nan 0.000 0.459 262 I N 1.411 122.000 120.570 0.031 0.000 2.113 262 I HA -0.204 3.966 4.170 -0.000 0.000 0.238 262 I C 2.393 178.529 176.117 0.032 0.000 1.070 262 I CA 1.037 62.355 61.300 0.031 0.000 1.332 262 I CB -0.350 37.662 38.000 0.020 0.000 1.044 262 I HN 0.281 nan 8.210 nan 0.000 0.402 263 M N 0.631 120.248 119.600 0.028 0.000 2.108 263 M HA -0.197 4.283 4.480 -0.000 0.000 0.261 263 M C 1.784 178.102 176.300 0.029 0.000 1.066 263 M CA 1.806 57.122 55.300 0.027 0.000 1.107 263 M CB -1.139 31.476 32.600 0.025 0.000 1.356 263 M HN 0.217 nan 8.290 nan 0.000 0.406 264 K N 0.006 120.428 120.400 0.035 0.000 2.437 264 K HA 0.062 4.382 4.320 -0.000 0.000 0.198 264 K C 0.233 176.856 176.600 0.039 0.000 1.024 264 K CA -0.189 56.119 56.287 0.036 0.000 1.148 264 K CB -0.293 32.231 32.500 0.040 0.000 0.860 264 K HN 0.207 nan 8.250 nan 0.000 0.515 265 N N 1.606 120.330 118.700 0.041 0.000 2.705 265 N HA -0.190 4.550 4.740 -0.000 0.000 0.255 265 N C 0.182 175.722 175.510 0.050 0.000 1.008 265 N CA 0.237 53.312 53.050 0.042 0.000 0.742 265 N CB -1.311 37.194 38.487 0.031 0.000 0.906 265 N HN 0.289 nan 8.380 nan 0.000 0.541 266 L N 0.060 121.323 121.223 0.066 0.000 2.156 266 L HA 0.051 4.391 4.340 -0.000 0.000 0.208 266 L C 1.383 178.294 176.870 0.068 0.000 1.095 266 L CA 0.909 55.791 54.840 0.070 0.000 0.770 266 L CB -0.169 41.945 42.059 0.093 0.000 0.914 266 L HN 0.400 nan 8.230 nan 0.000 0.439 267 R N -0.084 120.464 120.500 0.080 0.000 3.656 267 R HA -0.138 4.202 4.340 -0.000 0.000 0.297 267 R C 0.003 176.347 176.300 0.074 0.000 1.166 267 R CA 0.285 56.428 56.100 0.072 0.000 0.799 267 R CB -1.584 28.744 30.300 0.046 0.000 1.285 267 R HN 0.406 nan 8.270 nan 0.000 0.477 268 R N -0.106 120.457 120.500 0.104 0.000 2.583 268 R HA 0.459 4.799 4.340 -0.000 0.000 0.268 268 R C 0.254 176.581 176.300 0.045 0.000 1.101 268 R CA -0.548 55.580 56.100 0.047 0.000 1.180 268 R CB 0.901 31.203 30.300 0.003 0.000 1.128 268 R HN -0.127 nan 8.270 nan 0.000 0.568 269 V N 2.622 122.504 119.914 -0.053 0.000 2.370 269 V HA 0.267 4.387 4.120 -0.000 0.000 0.279 269 V C -0.194 175.906 176.094 0.010 0.000 1.029 269 V CA -0.329 61.992 62.300 0.035 0.000 0.870 269 V CB 0.885 32.740 31.823 0.055 0.000 0.984 269 V HN 0.648 nan 8.190 nan 0.000 0.451 270 H N 5.329 124.552 119.070 0.255 0.000 2.768 270 H HA 0.402 4.958 4.556 -0.000 0.000 0.371 270 H C -2.688 172.831 175.328 0.319 0.000 1.151 270 H CA -2.044 54.172 56.048 0.281 0.000 1.165 270 H CB 2.840 32.694 29.762 0.154 0.000 1.722 270 H HN 0.326 nan 8.280 nan 0.000 0.543 271 P HA 0.072 nan 4.420 nan 0.000 0.280 271 P C -0.402 177.032 177.300 0.224 0.000 1.386 271 P CA -0.180 63.135 63.100 0.358 0.000 0.899 271 P CB 0.428 32.337 31.700 0.347 0.000 1.098 272 V N 0.923 120.949 119.914 0.187 0.000 3.130 272 V HA 0.725 4.845 4.120 -0.000 0.000 0.310 272 V C 0.060 176.238 176.094 0.140 0.000 1.158 272 V CA -1.341 61.043 62.300 0.139 0.000 1.029 272 V CB 1.653 33.547 31.823 0.118 0.000 1.057 272 V HN 0.461 nan 8.190 nan 0.000 0.436 273 S N 0.567 116.358 115.700 0.152 0.000 2.537 273 S HA 0.765 5.235 4.470 -0.000 0.000 0.275 273 S C -0.129 174.633 174.600 0.270 0.000 1.272 273 S CA -0.076 58.246 58.200 0.204 0.000 1.050 273 S CB 1.284 64.627 63.200 0.239 0.000 0.961 273 S HN 1.507 nan 8.310 nan 0.000 0.496 274 T N 1.794 116.458 114.554 0.184 0.000 2.769 274 T HA 0.402 4.752 4.350 -0.000 0.000 0.306 274 T C -1.313 173.034 174.700 -0.588 0.000 1.400 274 T CA -0.776 61.307 62.100 -0.029 0.000 1.007 274 T CB 1.277 70.131 68.868 -0.023 0.000 1.392 274 T HN 0.704 nan 8.240 nan 0.000 0.500 275 M N 3.659 122.621 119.600 -1.063 0.000 2.156 275 M HA 0.279 4.759 4.480 -0.000 0.000 0.345 275 M C 0.217 176.197 176.300 -0.533 0.000 1.398 275 M CA -0.494 54.065 55.300 -1.235 0.000 1.148 275 M CB -0.097 31.711 32.600 -1.320 0.000 1.663 275 M HN 0.603 nan 8.290 nan 0.000 0.464 276 I N 2.232 122.592 120.570 -0.350 0.000 3.884 276 I HA 0.290 4.460 4.170 -0.000 0.000 0.330 276 I C 0.396 176.430 176.117 -0.138 0.000 1.451 276 I CA -0.383 60.816 61.300 -0.168 0.000 1.165 276 I CB -0.736 37.237 38.000 -0.044 0.000 1.097 276 I HN 0.469 nan 8.210 nan 0.000 0.404 277 K N 2.338 122.624 120.400 -0.190 0.000 2.412 277 K HA 0.400 4.720 4.320 -0.000 0.000 0.284 277 K C 1.062 177.586 176.600 -0.127 0.000 1.046 277 K CA 0.921 57.116 56.287 -0.154 0.000 0.999 277 K CB -0.143 32.260 32.500 -0.161 0.000 0.941 277 K HN 0.655 nan 8.250 nan 0.000 0.474 278 G N 3.044 111.778 108.800 -0.110 0.000 2.135 278 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.183 278 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.183 278 G C -0.892 173.925 174.900 -0.138 0.000 1.004 278 G CA -0.286 44.749 45.100 -0.108 0.000 0.677 278 G HN 0.475 nan 8.290 nan 0.000 0.512 279 L N -1.357 119.781 121.223 -0.142 0.000 2.409 279 L HA 0.719 5.059 4.340 -0.000 0.000 0.262 279 L C 0.801 177.575 176.870 -0.160 0.000 0.992 279 L CA -0.922 53.752 54.840 -0.276 0.000 0.817 279 L CB 1.350 43.230 42.059 -0.297 0.000 1.350 279 L HN 0.349 nan 8.230 nan 0.000 0.411 280 Y N 2.221 122.486 120.300 -0.059 0.000 3.721 280 Y HA -0.233 4.317 4.550 -0.000 0.000 0.218 280 Y C 1.620 177.490 175.900 -0.050 0.000 1.188 280 Y CA 1.050 59.120 58.100 -0.051 0.000 1.607 280 Y CB -1.739 36.692 38.460 -0.049 0.000 1.496 280 Y HN 0.932 nan 8.280 nan 0.000 0.626 281 G N -0.284 108.509 108.800 -0.012 0.000 2.562 281 G HA2 -0.419 3.541 3.960 -0.000 0.000 0.241 281 G HA3 -0.419 3.541 3.960 -0.000 0.000 0.241 281 G C 0.461 175.344 174.900 -0.028 0.000 1.120 281 G CA 0.157 45.244 45.100 -0.023 0.000 0.673 281 G HN 0.581 nan 8.290 nan 0.000 0.519 282 I N 1.249 121.822 120.570 0.005 0.000 3.415 282 I HA -0.210 3.960 4.170 -0.000 0.000 0.361 282 I C 1.728 177.793 176.117 -0.086 0.000 1.155 282 I CA 1.419 62.703 61.300 -0.027 0.000 1.595 282 I CB 0.158 38.161 38.000 0.005 0.000 1.239 282 I HN 0.355 nan 8.210 nan 0.000 0.463 283 K N 4.191 124.515 120.400 -0.126 0.000 2.276 283 K HA 0.054 4.374 4.320 -0.000 0.000 0.198 283 K C 0.269 176.702 176.600 -0.278 0.000 1.052 283 K CA 0.387 56.572 56.287 -0.170 0.000 0.984 283 K CB 0.251 32.662 32.500 -0.148 0.000 0.836 283 K HN 0.637 nan 8.250 nan 0.000 0.490 284 D N 1.114 121.257 120.400 -0.428 0.000 2.437 284 D HA 0.065 4.705 4.640 -0.000 0.000 0.259 284 D C -0.393 175.603 176.300 -0.506 0.000 1.118 284 D CA -0.321 53.221 54.000 -0.764 0.000 1.017 284 D CB 0.671 40.505 40.800 -1.609 0.000 1.120 284 D HN -0.128 nan 8.370 nan 0.000 0.541 285 D N 0.546 120.651 120.400 -0.492 0.000 2.597 285 D HA 0.140 4.780 4.640 -0.000 0.000 0.228 285 D C -0.413 175.998 176.300 0.186 0.000 1.120 285 D CA 0.183 54.180 54.000 -0.004 0.000 1.083 285 D CB -0.133 40.947 40.800 0.466 0.000 1.116 285 D HN -0.020 nan 8.370 nan 0.000 0.487 286 V N 1.518 121.450 119.914 0.030 0.000 2.630 286 V HA 0.399 4.519 4.120 -0.000 0.000 0.305 286 V C 0.064 176.193 176.094 0.057 0.000 1.046 286 V CA -0.804 61.599 62.300 0.172 0.000 0.934 286 V CB 1.514 33.411 31.823 0.124 0.000 1.003 286 V HN 0.141 nan 8.190 nan 0.000 0.451 287 F N 5.665 125.669 119.950 0.089 0.000 2.411 287 F HA 0.755 5.282 4.527 -0.000 0.000 0.352 287 F C -0.079 175.762 175.800 0.069 0.000 1.123 287 F CA -0.480 57.559 58.000 0.065 0.000 1.044 287 F CB 1.508 40.570 39.000 0.104 0.000 1.135 287 F HN 0.386 nan 8.300 nan 0.000 0.461 288 L N -0.293 121.028 121.223 0.163 0.000 2.654 288 L HA 0.689 5.029 4.340 -0.000 0.000 0.257 288 L C -0.780 176.157 176.870 0.112 0.000 1.093 288 L CA -1.014 53.912 54.840 0.143 0.000 0.903 288 L CB 1.180 43.299 42.059 0.101 0.000 1.520 288 L HN 0.152 nan 8.230 nan 0.000 0.402 289 S N -0.079 115.687 115.700 0.109 0.000 2.537 289 S HA 0.831 5.301 4.470 -0.000 0.000 0.275 289 S C -0.451 174.201 174.600 0.085 0.000 1.272 289 S CA -0.463 57.803 58.200 0.110 0.000 1.050 289 S CB 1.364 64.644 63.200 0.133 0.000 0.961 289 S HN 0.606 nan 8.310 nan 0.000 0.496 290 V N 3.855 123.826 119.914 0.096 0.000 3.178 290 V HA 0.479 4.599 4.120 -0.000 0.000 0.302 290 V C -2.671 173.480 176.094 0.094 0.000 1.262 290 V CA -2.345 60.001 62.300 0.075 0.000 1.030 290 V CB 2.707 34.577 31.823 0.078 0.000 1.074 290 V HN 0.575 nan 8.190 nan 0.000 0.438 291 P HA 0.342 nan 4.420 nan 0.000 0.271 291 P C -1.297 176.027 177.300 0.040 0.000 1.220 291 P CA -0.054 63.066 63.100 0.033 0.000 0.768 291 P CB 0.274 31.773 31.700 -0.336 0.000 0.848 292 C N 4.304 123.673 119.300 0.116 0.000 2.563 292 C HA 0.486 4.946 4.460 -0.000 0.000 0.314 292 C C 0.391 175.450 174.990 0.116 0.000 1.199 292 C CA -0.687 58.386 59.018 0.092 0.000 1.564 292 C CB 1.060 28.863 27.740 0.105 0.000 2.173 292 C HN 0.504 nan 8.230 nan 0.000 0.485 293 I N 3.043 123.658 120.570 0.075 0.000 2.441 293 I HA 0.291 4.461 4.170 -0.000 0.000 0.287 293 I C -0.409 175.772 176.117 0.107 0.000 1.049 293 I CA 0.050 61.401 61.300 0.084 0.000 1.381 293 I CB 0.716 38.743 38.000 0.044 0.000 1.409 293 I HN 0.322 nan 8.210 nan 0.000 0.523 294 L N 5.904 127.215 121.223 0.147 0.000 2.385 294 L HA 0.878 5.218 4.340 -0.000 0.000 0.273 294 L C -0.018 176.916 176.870 0.107 0.000 0.990 294 L CA 0.159 55.081 54.840 0.137 0.000 0.821 294 L CB 1.623 43.803 42.059 0.202 0.000 1.279 294 L HN 0.756 nan 8.230 nan 0.000 0.412 295 G N 2.379 111.223 108.800 0.073 0.000 2.570 295 G HA2 0.191 4.151 3.960 -0.000 0.000 0.310 295 G HA3 0.191 4.151 3.960 -0.000 0.000 0.310 295 G C -0.230 174.696 174.900 0.043 0.000 1.266 295 G CA 0.258 45.392 45.100 0.058 0.000 0.825 295 G HN 0.623 nan 8.290 nan 0.000 0.483 296 Q N -0.669 119.151 119.800 0.034 0.000 2.234 296 Q HA -0.088 4.252 4.340 -0.000 0.000 0.206 296 Q C 0.995 177.007 176.000 0.020 0.000 0.980 296 Q CA 2.056 57.874 55.803 0.025 0.000 0.869 296 Q CB -0.293 28.456 28.738 0.019 0.000 0.912 296 Q HN 0.517 nan 8.270 nan 0.000 0.436 297 N N 0.385 119.098 118.700 0.022 0.000 2.251 297 N HA 0.257 4.997 4.740 -0.000 0.000 0.217 297 N C 0.270 175.798 175.510 0.031 0.000 1.124 297 N CA -0.006 53.054 53.050 0.017 0.000 0.843 297 N CB 1.068 39.562 38.487 0.012 0.000 1.024 297 N HN 0.487 nan 8.380 nan 0.000 0.501 298 G N 1.793 110.618 108.800 0.041 0.000 2.514 298 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.265 298 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.265 298 G C -0.223 174.713 174.900 0.060 0.000 1.150 298 G CA -0.598 44.536 45.100 0.057 0.000 0.959 298 G HN 0.177 nan 8.290 nan 0.000 0.556 299 I N 2.742 123.351 120.570 0.066 0.000 2.278 299 I HA 0.264 4.434 4.170 -0.000 0.000 0.296 299 I C 1.722 177.864 176.117 0.042 0.000 1.121 299 I CA 0.635 61.971 61.300 0.060 0.000 1.267 299 I CB 1.118 39.156 38.000 0.063 0.000 1.447 299 I HN 0.636 nan 8.210 nan 0.000 0.509 300 S N 3.280 119.002 115.700 0.037 0.000 2.501 300 S HA 0.164 4.634 4.470 -0.000 0.000 0.220 300 S C 0.402 175.008 174.600 0.011 0.000 0.997 300 S CA -0.033 58.181 58.200 0.023 0.000 0.919 300 S CB 0.248 63.462 63.200 0.023 0.000 0.778 300 S HN 0.570 nan 8.310 nan 0.000 0.523 301 D N -0.011 120.396 120.400 0.012 0.000 2.717 301 D HA 0.430 5.070 4.640 -0.000 0.000 0.223 301 D C -1.902 174.395 176.300 -0.005 0.000 1.240 301 D CA -0.507 53.491 54.000 -0.004 0.000 0.801 301 D CB 1.938 42.736 40.800 -0.004 0.000 1.556 301 D HN 0.055 nan 8.370 nan 0.000 0.462 302 L N 1.104 122.311 121.223 -0.025 0.000 2.329 302 L HA 0.376 4.716 4.340 -0.000 0.000 0.279 302 L C -0.233 176.607 176.870 -0.049 0.000 1.014 302 L CA -0.790 54.032 54.840 -0.030 0.000 0.814 302 L CB 2.004 44.037 42.059 -0.043 0.000 1.257 302 L HN 0.179 nan 8.230 nan 0.000 0.424 303 V N 2.980 122.859 119.914 -0.059 0.000 2.498 303 V HA 0.203 4.323 4.120 -0.000 0.000 0.279 303 V C 0.303 176.351 176.094 -0.077 0.000 1.048 303 V CA -0.720 61.525 62.300 -0.092 0.000 0.967 303 V CB 1.058 32.787 31.823 -0.157 0.000 0.988 303 V HN 0.575 nan 8.190 nan 0.000 0.473 304 K N 4.141 124.489 120.400 -0.087 0.000 2.142 304 K HA 0.302 4.622 4.320 -0.000 0.000 0.250 304 K C -0.485 176.102 176.600 -0.022 0.000 1.148 304 K CA -0.186 56.052 56.287 -0.081 0.000 1.040 304 K CB 0.522 32.939 32.500 -0.139 0.000 1.569 304 K HN 0.509 nan 8.250 nan 0.000 0.361 305 V N 2.389 122.336 119.914 0.055 0.000 2.599 305 V HA -0.059 4.061 4.120 -0.000 0.000 0.300 305 V C 0.710 176.859 176.094 0.091 0.000 1.034 305 V CA 0.135 62.438 62.300 0.006 0.000 1.115 305 V CB 0.909 32.695 31.823 -0.062 0.000 0.934 305 V HN 0.614 nan 8.190 nan 0.000 0.485 306 T N 7.640 122.204 114.554 0.018 0.000 2.834 306 T HA 0.443 4.793 4.350 -0.000 0.000 0.298 306 T C -0.135 174.584 174.700 0.033 0.000 0.966 306 T CA 0.088 62.212 62.100 0.040 0.000 1.141 306 T CB -0.084 68.787 68.868 0.005 0.000 0.905 306 T HN 0.361 nan 8.240 nan 0.000 0.535 307 L N 3.107 124.367 121.223 0.061 0.000 2.342 307 L HA 0.528 4.868 4.340 -0.000 0.000 0.271 307 L C 1.159 178.039 176.870 0.017 0.000 1.008 307 L CA -1.234 53.608 54.840 0.004 0.000 0.818 307 L CB 1.852 43.869 42.059 -0.070 0.000 1.296 307 L HN 0.637 nan 8.230 nan 0.000 0.427 308 T N -2.382 112.178 114.554 0.010 0.000 2.813 308 T HA 0.063 4.413 4.350 -0.000 0.000 0.297 308 T C 1.247 175.954 174.700 0.012 0.000 1.036 308 T CA -0.109 62.002 62.100 0.018 0.000 1.044 308 T CB 1.103 69.988 68.868 0.030 0.000 0.993 308 T HN 0.737 nan 8.240 nan 0.000 0.535 309 S N -0.161 115.548 115.700 0.016 0.000 2.399 309 S HA -0.170 4.300 4.470 -0.000 0.000 0.231 309 S C 1.815 176.421 174.600 0.009 0.000 1.022 309 S CA 1.066 59.274 58.200 0.014 0.000 0.983 309 S CB -0.701 62.508 63.200 0.014 0.000 0.803 309 S HN 0.886 nan 8.310 nan 0.000 0.480 310 E N 1.548 121.756 120.200 0.014 0.000 2.047 310 E HA -0.205 4.145 4.350 -0.000 0.000 0.191 310 E C 2.001 178.603 176.600 0.003 0.000 0.987 310 E CA 1.259 57.669 56.400 0.017 0.000 0.799 310 E CB -0.172 29.548 29.700 0.034 0.000 0.752 310 E HN 0.716 nan 8.360 nan 0.000 0.449 311 E N 0.471 120.667 120.200 -0.006 0.000 2.031 311 E HA -0.246 4.104 4.350 -0.000 0.000 0.193 311 E C 2.095 178.644 176.600 -0.085 0.000 0.994 311 E CA 1.436 57.807 56.400 -0.049 0.000 0.800 311 E CB -0.111 29.549 29.700 -0.066 0.000 0.752 311 E HN 0.318 nan 8.360 nan 0.000 0.447 312 E N 0.591 120.744 120.200 -0.078 0.000 2.118 312 E HA -0.243 4.107 4.350 -0.000 0.000 0.195 312 E C 1.928 178.498 176.600 -0.049 0.000 0.992 312 E CA 1.220 57.567 56.400 -0.088 0.000 0.804 312 E CB -0.087 29.606 29.700 -0.013 0.000 0.741 312 E HN 0.254 nan 8.360 nan 0.000 0.458 313 A N 0.883 123.690 122.820 -0.022 0.000 1.933 313 A HA -0.163 4.157 4.320 -0.000 0.000 0.218 313 A C 2.140 179.718 177.584 -0.010 0.000 1.175 313 A CA 1.464 53.497 52.037 -0.007 0.000 0.628 313 A CB -0.383 18.620 19.000 0.005 0.000 0.814 313 A HN 0.203 nan 8.150 nan 0.000 0.444 314 R N -1.267 119.221 120.500 -0.020 0.000 2.062 314 R HA -0.044 4.296 4.340 -0.000 0.000 0.231 314 R C 2.095 178.377 176.300 -0.030 0.000 1.136 314 R CA 1.259 57.349 56.100 -0.016 0.000 0.948 314 R CB -0.673 29.614 30.300 -0.022 0.000 0.845 314 R HN 0.422 nan 8.270 nan 0.000 0.430 315 L N 2.001 123.181 121.223 -0.072 0.000 1.990 315 L HA -0.240 4.100 4.340 -0.000 0.000 0.213 315 L C 1.948 178.792 176.870 -0.043 0.000 1.072 315 L CA 1.896 56.681 54.840 -0.091 0.000 0.755 315 L CB -0.350 41.585 42.059 -0.206 0.000 0.889 315 L HN 0.067 nan 8.230 nan 0.000 0.432 316 K N -0.439 119.942 120.400 -0.033 0.000 2.097 316 K HA -0.214 4.106 4.320 -0.000 0.000 0.206 316 K C 2.102 178.709 176.600 0.013 0.000 1.049 316 K CA 1.245 57.530 56.287 -0.003 0.000 0.933 316 K CB -0.441 32.062 32.500 0.005 0.000 0.717 316 K HN 0.358 nan 8.250 nan 0.000 0.442 317 K N 1.623 122.030 120.400 0.012 0.000 2.020 317 K HA -0.159 4.161 4.320 -0.000 0.000 0.212 317 K C 2.155 178.776 176.600 0.034 0.000 1.050 317 K CA 1.848 58.149 56.287 0.024 0.000 0.929 317 K CB -0.396 32.116 32.500 0.021 0.000 0.714 317 K HN -0.049 nan 8.250 nan 0.000 0.443 318 S N 0.171 115.888 115.700 0.029 0.000 2.368 318 S HA -0.060 4.410 4.470 -0.000 0.000 0.225 318 S C 1.999 176.634 174.600 0.057 0.000 1.030 318 S CA 1.250 59.475 58.200 0.042 0.000 0.999 318 S CB -0.343 62.878 63.200 0.035 0.000 0.844 318 S HN 0.548 nan 8.310 nan 0.000 0.459 319 A N 1.177 124.025 122.820 0.048 0.000 1.940 319 A HA -0.152 4.168 4.320 -0.000 0.000 0.219 319 A C 1.864 179.509 177.584 0.102 0.000 1.176 319 A CA 1.967 54.044 52.037 0.066 0.000 0.631 319 A CB -0.720 18.300 19.000 0.033 0.000 0.814 319 A HN 0.451 nan 8.150 nan 0.000 0.446 320 D N -0.785 119.665 120.400 0.083 0.000 2.084 320 D HA -0.069 4.571 4.640 -0.000 0.000 0.196 320 D C 2.141 178.515 176.300 0.123 0.000 0.985 320 D CA 1.829 55.893 54.000 0.107 0.000 0.826 320 D CB -0.634 40.209 40.800 0.072 0.000 0.978 320 D HN 0.370 nan 8.370 nan 0.000 0.456 321 T N 1.194 115.800 114.554 0.087 0.000 2.635 321 T HA -0.146 4.204 4.350 -0.000 0.000 0.267 321 T C 2.208 176.955 174.700 0.077 0.000 1.040 321 T CA 0.835 62.977 62.100 0.071 0.000 1.156 321 T CB -0.484 68.418 68.868 0.055 0.000 0.863 321 T HN 0.108 nan 8.240 nan 0.000 0.430 322 L N -0.219 121.061 121.223 0.095 0.000 2.042 322 L HA -0.115 4.225 4.340 -0.000 0.000 0.210 322 L C 2.549 179.476 176.870 0.096 0.000 1.076 322 L CA 1.494 56.390 54.840 0.092 0.000 0.749 322 L CB -0.504 41.624 42.059 0.115 0.000 0.893 322 L HN 0.524 nan 8.230 nan 0.000 0.432 323 W N 1.028 122.308 121.300 -0.033 0.000 2.402 323 W HA -0.119 4.541 4.660 0.000 0.000 0.286 323 W C 1.899 178.391 176.519 -0.044 0.000 1.221 323 W CA 1.295 58.602 57.345 -0.064 0.000 1.257 323 W CB -0.161 29.275 29.460 -0.040 0.000 1.120 323 W HN 0.195 nan 8.180 nan 0.000 0.551 324 G N 1.106 109.896 108.800 -0.017 0.000 2.443 324 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.219 324 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.219 324 G C 1.493 176.297 174.900 -0.161 0.000 1.131 324 G CA 1.079 46.122 45.100 -0.096 0.000 0.775 324 G HN 0.302 nan 8.290 nan 0.000 0.547 325 I N -0.077 120.418 120.570 -0.126 0.000 2.277 325 I HA -0.113 4.057 4.170 -0.000 0.000 0.243 325 I C 2.939 178.959 176.117 -0.162 0.000 1.094 325 I CA 0.754 61.991 61.300 -0.104 0.000 1.393 325 I CB -0.359 37.615 38.000 -0.043 0.000 1.078 325 I HN 0.217 nan 8.210 nan 0.000 0.417 326 Q N 1.227 120.865 119.800 -0.269 0.000 2.020 326 Q HA -0.268 4.072 4.340 -0.000 0.000 0.202 326 Q C 2.226 177.983 176.000 -0.404 0.000 0.982 326 Q CA 1.689 57.295 55.803 -0.328 0.000 0.838 326 Q CB -0.353 27.951 28.738 -0.723 0.000 0.899 326 Q HN 0.381 nan 8.270 nan 0.000 0.423 327 K N 1.088 121.003 120.400 -0.809 0.000 2.160 327 K HA -0.236 4.084 4.320 -0.000 0.000 0.206 327 K C 1.836 178.246 176.600 -0.317 0.000 1.047 327 K CA 1.436 57.297 56.287 -0.710 0.000 0.930 327 K CB -0.007 31.942 32.500 -0.918 0.000 0.720 327 K HN 0.118 nan 8.250 nan 0.000 0.450 328 E N 0.774 120.835 120.200 -0.232 0.000 2.502 328 E HA -0.050 4.300 4.350 -0.000 0.000 0.194 328 E C -0.044 176.509 176.600 -0.078 0.000 1.062 328 E CA -0.118 56.207 56.400 -0.126 0.000 0.867 328 E CB 0.172 29.817 29.700 -0.092 0.000 0.888 328 E HN 0.146 nan 8.360 nan 0.000 0.510 329 L N 1.153 122.342 121.223 -0.058 0.000 2.479 329 L HA 0.092 4.432 4.340 -0.000 0.000 0.248 329 L C 0.545 177.435 176.870 0.033 0.000 1.205 329 L CA 0.358 55.240 54.840 0.069 0.000 0.817 329 L CB 1.019 43.251 42.059 0.289 0.000 1.162 329 L HN -0.032 nan 8.230 nan 0.000 0.486 330 Q N 2.707 122.634 119.800 0.211 0.000 2.509 330 Q HA 0.473 4.813 4.340 -0.000 0.000 0.236 330 Q C -1.526 174.688 176.000 0.357 0.000 1.073 330 Q CA -0.128 55.775 55.803 0.168 0.000 0.867 330 Q CB 0.709 29.526 28.738 0.132 0.000 1.181 330 Q HN 0.486 nan 8.270 nan 0.000 0.526 331 F N 0.000 119.948 119.950 -0.003 0.000 2.286 331 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 331 F CA 0.000 57.993 58.000 -0.011 0.000 1.383 331 F CB 0.000 38.990 39.000 -0.016 0.000 1.145 331 F HN 0.000 nan 8.300 nan 0.000 0.574