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_E 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 0.000 177.573 177.584 -0.019 0.000 1.274 1 A CA 0.000 52.023 52.037 -0.024 0.000 0.836 1 A CB 0.000 18.988 19.000 -0.020 0.000 0.831 2 T N -0.874 113.668 114.554 -0.019 0.000 2.802 2 T HA 0.386 4.736 4.350 -0.000 0.000 0.305 2 T C 1.315 176.007 174.700 -0.013 0.000 1.053 2 T CA 0.368 62.459 62.100 -0.015 0.000 1.058 2 T CB 0.618 69.477 68.868 -0.015 0.000 0.988 2 T HN 0.799 nan 8.240 nan 0.000 0.539 3 L N 0.917 122.134 121.223 -0.010 0.000 1.997 3 L HA -0.132 4.208 4.340 -0.000 0.000 0.216 3 L C 2.605 179.471 176.870 -0.006 0.000 1.074 3 L CA 2.077 56.912 54.840 -0.007 0.000 0.763 3 L CB -1.221 40.835 42.059 -0.006 0.000 0.890 3 L HN 0.941 nan 8.230 nan 0.000 0.434 4 K N -1.129 119.267 120.400 -0.008 0.000 2.113 4 K HA -0.217 4.103 4.320 -0.000 0.000 0.208 4 K C 1.614 178.208 176.600 -0.010 0.000 1.047 4 K CA 1.872 58.155 56.287 -0.007 0.000 0.928 4 K CB -0.092 32.403 32.500 -0.008 0.000 0.716 4 K HN 0.439 nan 8.250 nan 0.000 0.446 5 D N 0.171 120.559 120.400 -0.020 0.000 2.183 5 D HA -0.082 4.558 4.640 -0.000 0.000 0.205 5 D C 1.936 178.221 176.300 -0.026 0.000 0.962 5 D CA 0.714 54.693 54.000 -0.035 0.000 0.849 5 D CB 0.029 40.800 40.800 -0.050 0.000 0.978 5 D HN 0.274 nan 8.370 nan 0.000 0.488 6 Q N -0.145 119.646 119.800 -0.014 0.000 2.170 6 Q HA -0.126 4.214 4.340 -0.000 0.000 0.203 6 Q C 2.028 178.034 176.000 0.011 0.000 0.976 6 Q CA 0.764 56.565 55.803 -0.003 0.000 0.858 6 Q CB 0.044 28.780 28.738 -0.002 0.000 0.907 6 Q HN 0.235 nan 8.270 nan 0.000 0.433 7 L N -0.455 120.775 121.223 0.011 0.000 2.253 7 L HA 0.197 4.537 4.340 -0.000 0.000 0.205 7 L C 0.388 177.280 176.870 0.036 0.000 1.078 7 L CA 1.056 55.908 54.840 0.020 0.000 0.805 7 L CB 0.548 42.614 42.059 0.012 0.000 0.963 7 L HN -0.055 nan 8.230 nan 0.000 0.459 8 I N -0.746 119.847 120.570 0.037 0.000 2.465 8 I HA 0.179 4.349 4.170 -0.000 0.000 0.291 8 I C -1.329 174.842 176.117 0.091 0.000 1.014 8 I CA -0.635 60.703 61.300 0.064 0.000 1.093 8 I CB 1.746 39.771 38.000 0.041 0.000 1.267 8 I HN -0.064 nan 8.210 nan 0.000 0.431 9 Y N 7.212 127.510 120.300 -0.003 0.000 2.404 9 Y HA 0.288 4.838 4.550 0.000 0.000 0.344 9 Y C 0.268 176.166 175.900 -0.002 0.000 0.970 9 Y CA -0.456 57.643 58.100 -0.002 0.000 1.180 9 Y CB 0.663 39.121 38.460 -0.002 0.000 1.138 9 Y HN 0.593 nan 8.280 nan 0.000 0.510 10 N N 5.954 124.760 118.700 0.177 0.000 2.520 10 N HA 0.051 4.791 4.740 -0.000 0.000 0.273 10 N C -0.311 175.358 175.510 0.264 0.000 1.155 10 N CA -0.067 53.079 53.050 0.161 0.000 0.967 10 N CB 0.898 39.405 38.487 0.033 0.000 1.092 10 N HN 0.777 nan 8.380 nan 0.000 0.457 11 L N 3.533 124.862 121.223 0.176 0.000 2.878 11 L HA 0.407 4.747 4.340 -0.000 0.000 0.253 11 L C 0.171 177.087 176.870 0.076 0.000 1.135 11 L CA 0.293 55.218 54.840 0.141 0.000 0.943 11 L CB -0.231 41.878 42.059 0.083 0.000 1.307 11 L HN 0.593 nan 8.230 nan 0.000 0.545 12 L N -0.962 120.295 121.223 0.057 0.000 2.359 12 L HA 0.333 4.673 4.340 -0.000 0.000 0.256 12 L C 0.399 177.286 176.870 0.027 0.000 1.026 12 L CA -0.420 54.441 54.840 0.036 0.000 0.828 12 L CB 3.107 45.183 42.059 0.027 0.000 1.406 12 L HN -0.067 nan 8.230 nan 0.000 0.413 13 K N 0.504 120.916 120.400 0.020 0.000 2.890 13 K HA 0.294 4.614 4.320 -0.000 0.000 0.187 13 K C -0.772 175.835 176.600 0.012 0.000 1.103 13 K CA -0.172 56.124 56.287 0.015 0.000 1.284 13 K CB 0.265 32.772 32.500 0.013 0.000 1.754 13 K HN 0.527 nan 8.250 nan 0.000 0.471 14 E N 0.481 120.687 120.200 0.011 0.000 2.366 14 E HA 0.329 4.679 4.350 -0.000 0.000 0.278 14 E C -1.253 175.353 176.600 0.009 0.000 0.923 14 E CA -0.712 55.694 56.400 0.009 0.000 0.761 14 E CB 2.582 32.286 29.700 0.008 0.000 1.231 14 E HN 0.162 nan 8.360 nan 0.000 0.443 15 E N 2.142 122.347 120.200 0.009 0.000 3.329 15 E HA -0.044 4.306 4.350 -0.000 0.000 0.337 15 E C -1.305 175.300 176.600 0.009 0.000 1.105 15 E CA 0.248 56.654 56.400 0.009 0.000 0.644 15 E CB 0.302 30.008 29.700 0.010 0.000 1.235 15 E HN 0.801 nan 8.360 nan 0.000 0.483 16 Q N 1.092 120.897 119.800 0.008 0.000 2.149 16 Q HA 0.183 4.523 4.340 -0.000 0.000 0.221 16 Q C 0.608 176.612 176.000 0.007 0.000 0.807 16 Q CA -0.248 55.559 55.803 0.006 0.000 1.000 16 Q CB 0.708 29.448 28.738 0.004 0.000 1.157 16 Q HN 0.303 nan 8.270 nan 0.000 0.487 17 T N 4.093 118.653 114.554 0.010 0.000 2.778 17 T HA 0.087 4.437 4.350 -0.000 0.000 0.282 17 T C -1.903 172.804 174.700 0.012 0.000 0.983 17 T CA -1.203 60.904 62.100 0.013 0.000 1.193 17 T CB 0.376 69.254 68.868 0.016 0.000 0.938 17 T HN 0.162 nan 8.240 nan 0.000 0.523 18 P HA 0.158 nan 4.420 nan 0.000 0.270 18 P C 0.103 177.411 177.300 0.013 0.000 1.223 18 P CA -0.225 62.882 63.100 0.010 0.000 0.785 18 P CB 0.762 32.467 31.700 0.008 0.000 0.923 19 Q N 0.673 120.481 119.800 0.012 0.000 2.316 19 Q HA 0.125 4.465 4.340 -0.000 0.000 0.235 19 Q C -0.003 176.006 176.000 0.015 0.000 0.863 19 Q CA 0.602 56.413 55.803 0.013 0.000 0.939 19 Q CB 0.222 28.968 28.738 0.012 0.000 1.108 19 Q HN 0.565 nan 8.270 nan 0.000 0.522 20 N N 0.623 119.332 118.700 0.014 0.000 2.622 20 N HA 0.085 4.825 4.740 -0.000 0.000 0.304 20 N C -0.987 174.533 175.510 0.016 0.000 1.844 20 N CA -0.127 52.932 53.050 0.016 0.000 0.886 20 N CB 1.174 39.671 38.487 0.016 0.000 1.366 20 N HN -0.060 nan 8.380 nan 0.000 0.491 21 K N 1.203 121.613 120.400 0.016 0.000 2.298 21 K HA 0.399 4.719 4.320 -0.000 0.000 0.280 21 K C -0.765 175.845 176.600 0.016 0.000 1.032 21 K CA -0.018 56.277 56.287 0.014 0.000 0.958 21 K CB 0.752 33.260 32.500 0.013 0.000 0.978 21 K HN 0.121 nan 8.250 nan 0.000 0.472 22 I N 2.582 123.159 120.570 0.011 0.000 2.608 22 I HA 0.214 4.384 4.170 -0.000 0.000 0.295 22 I C -0.507 175.612 176.117 0.003 0.000 1.049 22 I CA -0.837 60.471 61.300 0.013 0.000 1.063 22 I CB 2.533 40.541 38.000 0.013 0.000 1.248 22 I HN 0.618 nan 8.210 nan 0.000 0.424 23 T N 4.735 119.292 114.554 0.005 0.000 2.829 23 T HA 0.506 4.856 4.350 -0.000 0.000 0.280 23 T C -0.607 174.086 174.700 -0.011 0.000 0.999 23 T CA -0.416 61.678 62.100 -0.010 0.000 0.983 23 T CB 1.937 70.804 68.868 -0.002 0.000 0.968 23 T HN 0.158 nan 8.240 nan 0.000 0.446 24 V N 4.033 123.931 119.914 -0.027 0.000 2.384 24 V HA 0.429 4.549 4.120 -0.000 0.000 0.287 24 V C -0.218 175.852 176.094 -0.040 0.000 1.020 24 V CA -0.712 61.573 62.300 -0.025 0.000 0.850 24 V CB 1.746 33.554 31.823 -0.024 0.000 0.987 24 V HN 0.693 nan 8.190 nan 0.000 0.436 25 V N 3.917 123.815 119.914 -0.026 0.000 2.370 25 V HA 0.866 4.986 4.120 -0.000 0.000 0.279 25 V C 0.592 176.679 176.094 -0.012 0.000 1.029 25 V CA 0.208 62.496 62.300 -0.020 0.000 0.870 25 V CB 0.908 32.741 31.823 0.017 0.000 0.984 25 V HN 1.270 nan 8.190 nan 0.000 0.451 26 G N 3.629 112.419 108.800 -0.017 0.000 3.436 26 G HA2 0.010 3.970 3.960 -0.000 0.000 0.685 26 G HA3 0.010 3.970 3.960 -0.000 0.000 0.685 26 G C -0.466 174.410 174.900 -0.041 0.000 1.039 26 G CA -0.343 44.746 45.100 -0.017 0.000 0.879 26 G HN 1.784 nan 8.290 nan 0.000 0.478 27 V N 1.733 121.616 119.914 -0.052 0.000 2.955 27 V HA 0.762 4.882 4.120 -0.000 0.000 0.379 27 V C 1.162 177.205 176.094 -0.085 0.000 1.288 27 V CA 0.754 63.016 62.300 -0.064 0.000 1.358 27 V CB 0.109 31.895 31.823 -0.061 0.000 1.406 27 V HN 1.595 nan 8.190 nan 0.000 0.569 28 G N 0.275 109.015 108.800 -0.101 0.000 2.543 28 G HA2 0.537 4.497 3.960 -0.000 0.000 0.267 28 G HA3 0.537 4.497 3.960 -0.000 0.000 0.267 28 G C 1.089 175.870 174.900 -0.197 0.000 1.406 28 G CA -0.117 44.892 45.100 -0.152 0.000 1.048 28 G HN 0.645 nan 8.290 nan 0.000 0.548 29 A N -1.430 121.203 122.820 -0.312 0.000 1.908 29 A HA -0.015 4.305 4.320 -0.000 0.000 0.218 29 A C 2.521 179.943 177.584 -0.271 0.000 1.181 29 A CA 2.242 54.049 52.037 -0.383 0.000 0.627 29 A CB -0.774 17.803 19.000 -0.704 0.000 0.818 29 A HN 0.470 nan 8.150 nan 0.000 0.445 30 V N -0.170 119.627 119.914 -0.196 0.000 2.270 30 V HA -0.147 3.973 4.120 -0.000 0.000 0.245 30 V C 2.865 178.903 176.094 -0.094 0.000 1.043 30 V CA 1.920 64.145 62.300 -0.125 0.000 1.014 30 V CB -1.607 30.169 31.823 -0.078 0.000 0.645 30 V HN 0.599 nan 8.190 nan 0.000 0.447 31 G N -0.207 108.542 108.800 -0.084 0.000 2.476 31 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.218 31 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.218 31 G C 1.522 176.392 174.900 -0.051 0.000 1.164 31 G CA 1.267 46.333 45.100 -0.057 0.000 0.768 31 G HN 0.316 nan 8.290 nan 0.000 0.560 32 M N 1.075 120.632 119.600 -0.071 0.000 2.175 32 M HA 0.143 4.623 4.480 -0.000 0.000 0.264 32 M C 2.945 179.237 176.300 -0.013 0.000 1.063 32 M CA 0.957 56.230 55.300 -0.044 0.000 1.119 32 M CB -1.238 31.327 32.600 -0.059 0.000 1.377 32 M HN 0.320 nan 8.290 nan 0.000 0.415 33 A N -0.758 122.023 122.820 -0.065 0.000 1.969 33 A HA -0.137 4.183 4.320 -0.000 0.000 0.218 33 A C 2.495 180.116 177.584 0.061 0.000 1.169 33 A CA 1.477 53.517 52.037 0.005 0.000 0.635 33 A CB -1.098 17.821 19.000 -0.136 0.000 0.810 33 A HN 0.555 nan 8.150 nan 0.000 0.445 34 C N -1.001 118.308 119.300 0.016 0.000 2.440 34 C HA 0.093 4.553 4.460 -0.000 0.000 0.278 34 C C 3.275 178.284 174.990 0.033 0.000 1.295 34 C CA 0.694 59.727 59.018 0.024 0.000 1.738 34 C CB -1.282 26.460 27.740 0.003 0.000 1.987 34 C HN 0.704 nan 8.230 nan 0.000 0.492 35 A N 0.234 123.069 122.820 0.025 0.000 1.855 35 A HA -0.135 4.185 4.320 -0.000 0.000 0.215 35 A C 2.004 179.617 177.584 0.049 0.000 1.191 35 A CA 1.664 53.717 52.037 0.026 0.000 0.613 35 A CB -0.632 18.374 19.000 0.010 0.000 0.829 35 A HN 0.453 nan 8.150 nan 0.000 0.442 36 I N 0.028 120.644 120.570 0.077 0.000 2.286 36 I HA -0.164 4.006 4.170 -0.000 0.000 0.248 36 I C 2.390 178.561 176.117 0.089 0.000 1.115 36 I CA 1.862 63.219 61.300 0.095 0.000 1.392 36 I CB -0.120 37.967 38.000 0.144 0.000 1.065 36 I HN 0.222 nan 8.210 nan 0.000 0.418 37 S N 0.228 115.987 115.700 0.098 0.000 2.402 37 S HA -0.056 4.414 4.470 -0.000 0.000 0.229 37 S C 2.021 176.655 174.600 0.058 0.000 1.021 37 S CA 1.410 59.659 58.200 0.082 0.000 0.974 37 S CB -0.394 62.860 63.200 0.091 0.000 0.800 37 S HN 0.450 nan 8.310 nan 0.000 0.484 38 I N 1.158 121.757 120.570 0.049 0.000 2.315 38 I HA -0.123 4.047 4.170 -0.000 0.000 0.248 38 I C 1.947 178.086 176.117 0.038 0.000 1.117 38 I CA 0.912 62.234 61.300 0.038 0.000 1.404 38 I CB -0.198 37.819 38.000 0.029 0.000 1.071 38 I HN 0.235 nan 8.210 nan 0.000 0.419 39 L N -0.393 120.856 121.223 0.043 0.000 2.093 39 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 39 L C 2.345 179.244 176.870 0.048 0.000 1.085 39 L CA 1.322 56.189 54.840 0.044 0.000 0.755 39 L CB -0.290 41.799 42.059 0.050 0.000 0.904 39 L HN 0.268 nan 8.230 nan 0.000 0.435 40 M N -1.089 118.541 119.600 0.050 0.000 2.618 40 M HA -0.084 4.396 4.480 -0.000 0.000 0.240 40 M C 1.362 177.686 176.300 0.040 0.000 1.123 40 M CA 1.024 56.352 55.300 0.046 0.000 1.060 40 M CB 0.096 32.721 32.600 0.041 0.000 1.535 40 M HN 0.085 nan 8.290 nan 0.000 0.507 41 K N -0.224 120.200 120.400 0.039 0.000 2.374 41 K HA 0.056 4.376 4.320 -0.000 0.000 0.202 41 K C -0.543 176.077 176.600 0.033 0.000 1.040 41 K CA 0.015 56.323 56.287 0.036 0.000 1.085 41 K CB 0.710 33.232 32.500 0.037 0.000 0.873 41 K HN 0.035 nan 8.250 nan 0.000 0.539 42 D N 0.726 121.146 120.400 0.033 0.000 2.772 42 D HA -0.193 4.447 4.640 -0.000 0.000 0.233 42 D C 0.477 176.792 176.300 0.026 0.000 1.143 42 D CA 0.592 54.610 54.000 0.029 0.000 0.700 42 D CB -1.391 39.426 40.800 0.028 0.000 1.076 42 D HN 0.281 nan 8.370 nan 0.000 0.430 43 L N -1.706 119.533 121.223 0.026 0.000 2.395 43 L HA 0.223 4.563 4.340 -0.000 0.000 0.218 43 L C 1.260 178.143 176.870 0.021 0.000 1.130 43 L CA 1.036 55.891 54.840 0.024 0.000 0.826 43 L CB -0.070 42.003 42.059 0.024 0.000 0.941 43 L HN 0.262 nan 8.230 nan 0.000 0.451 44 A N -1.260 121.572 122.820 0.020 0.000 2.515 44 A HA 0.484 4.804 4.320 -0.000 0.000 0.296 44 A C -0.568 177.025 177.584 0.015 0.000 1.094 44 A CA -0.555 51.492 52.037 0.017 0.000 0.718 44 A CB 1.341 20.350 19.000 0.015 0.000 1.307 44 A HN -0.026 nan 8.150 nan 0.000 0.408 45 D N -0.088 120.320 120.400 0.012 0.000 2.469 45 D HA 0.166 4.806 4.640 -0.000 0.000 0.213 45 D C -0.293 176.010 176.300 0.006 0.000 1.135 45 D CA 0.615 54.621 54.000 0.010 0.000 0.834 45 D CB 0.999 41.805 40.800 0.010 0.000 1.009 45 D HN 0.673 nan 8.370 nan 0.000 0.507 46 E N 0.939 121.142 120.200 0.005 0.000 2.290 46 E HA 0.348 4.698 4.350 -0.000 0.000 0.274 46 E C -1.806 174.792 176.600 -0.003 0.000 0.889 46 E CA -0.773 55.626 56.400 -0.001 0.000 0.760 46 E CB 2.030 31.727 29.700 -0.004 0.000 1.206 46 E HN -0.134 nan 8.360 nan 0.000 0.419 47 L N 3.629 124.848 121.223 -0.008 0.000 2.333 47 L HA 0.809 5.149 4.340 -0.000 0.000 0.280 47 L C -1.443 175.411 176.870 -0.027 0.000 1.004 47 L CA -0.299 54.534 54.840 -0.012 0.000 0.820 47 L CB 1.446 43.502 42.059 -0.005 0.000 1.247 47 L HN 0.572 nan 8.230 nan 0.000 0.416 48 A N 5.991 128.791 122.820 -0.034 0.000 2.342 48 A HA 0.848 5.168 4.320 -0.000 0.000 0.323 48 A C -1.317 176.226 177.584 -0.069 0.000 1.125 48 A CA -0.549 51.453 52.037 -0.059 0.000 0.785 48 A CB 0.871 19.828 19.000 -0.071 0.000 1.221 48 A HN 0.711 nan 8.150 nan 0.000 0.463 49 L N 2.104 123.274 121.223 -0.087 0.000 2.346 49 L HA 0.790 5.130 4.340 -0.000 0.000 0.274 49 L C -0.607 176.178 176.870 -0.142 0.000 1.007 49 L CA -0.839 53.945 54.840 -0.094 0.000 0.818 49 L CB 1.956 43.971 42.059 -0.073 0.000 1.284 49 L HN 0.419 nan 8.230 nan 0.000 0.424 50 V N 0.694 120.513 119.914 -0.159 0.000 3.007 50 V HA 0.678 4.798 4.120 -0.000 0.000 0.311 50 V C -0.968 175.048 176.094 -0.130 0.000 1.120 50 V CA -0.496 61.669 62.300 -0.224 0.000 0.980 50 V CB 2.455 34.004 31.823 -0.457 0.000 1.033 50 V HN 0.860 nan 8.190 nan 0.000 0.429 51 D N -0.057 120.281 120.400 -0.102 0.000 2.764 51 D HA 0.218 4.858 4.640 -0.000 0.000 0.293 51 D C 0.206 176.499 176.300 -0.011 0.000 1.287 51 D CA 0.043 54.023 54.000 -0.034 0.000 0.768 51 D CB 2.537 43.311 40.800 -0.043 0.000 1.288 51 D HN 0.409 nan 8.370 nan 0.000 0.426 52 V N -0.793 119.124 119.914 0.005 0.000 3.052 52 V HA 0.330 4.450 4.120 -0.000 0.000 0.254 52 V C 1.266 177.345 176.094 -0.024 0.000 1.100 52 V CA 0.410 62.707 62.300 -0.005 0.000 1.112 52 V CB -0.187 31.618 31.823 -0.030 0.000 0.738 52 V HN 0.377 nan 8.190 nan 0.000 0.469 53 I N 1.827 122.380 120.570 -0.029 0.000 2.294 53 I HA 0.196 4.366 4.170 -0.000 0.000 0.295 53 I C 1.314 177.411 176.117 -0.033 0.000 1.098 53 I CA 0.098 61.379 61.300 -0.032 0.000 1.277 53 I CB 0.757 38.736 38.000 -0.035 0.000 1.434 53 I HN 0.277 nan 8.210 nan 0.000 0.498 54 E N 3.385 123.567 120.200 -0.030 0.000 2.072 54 E HA -0.227 4.123 4.350 -0.000 0.000 0.191 54 E C 1.449 178.029 176.600 -0.032 0.000 0.985 54 E CA 1.566 57.947 56.400 -0.031 0.000 0.801 54 E CB 0.106 29.791 29.700 -0.026 0.000 0.750 54 E HN 0.774 nan 8.360 nan 0.000 0.452 55 D N 1.514 121.897 120.400 -0.028 0.000 2.084 55 D HA -0.252 4.388 4.640 -0.000 0.000 0.194 55 D C 1.896 178.177 176.300 -0.031 0.000 0.990 55 D CA 1.516 55.500 54.000 -0.026 0.000 0.826 55 D CB -0.491 40.297 40.800 -0.020 0.000 0.971 55 D HN 0.085 nan 8.370 nan 0.000 0.453 56 K N 0.126 120.506 120.400 -0.033 0.000 2.063 56 K HA -0.154 4.166 4.320 -0.000 0.000 0.208 56 K C 2.256 178.829 176.600 -0.044 0.000 1.048 56 K CA 1.101 57.366 56.287 -0.038 0.000 0.928 56 K CB -0.460 32.016 32.500 -0.040 0.000 0.713 56 K HN 0.170 nan 8.250 nan 0.000 0.442 57 L N 1.610 122.805 121.223 -0.047 0.000 1.994 57 L HA -0.140 4.200 4.340 -0.000 0.000 0.208 57 L C 2.361 179.197 176.870 -0.057 0.000 1.071 57 L CA 1.939 56.746 54.840 -0.055 0.000 0.745 57 L CB -0.634 41.390 42.059 -0.060 0.000 0.892 57 L HN 0.243 nan 8.230 nan 0.000 0.431 58 K N -0.826 119.543 120.400 -0.052 0.000 2.103 58 K HA -0.156 4.164 4.320 -0.000 0.000 0.207 58 K C 1.922 178.485 176.600 -0.061 0.000 1.048 58 K CA 1.368 57.623 56.287 -0.053 0.000 0.930 58 K CB -0.538 31.937 32.500 -0.042 0.000 0.716 58 K HN 0.571 nan 8.250 nan 0.000 0.444 59 G N 1.110 109.879 108.800 -0.053 0.000 2.404 59 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.215 59 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.215 59 G C 1.253 176.112 174.900 -0.069 0.000 1.174 59 G CA 0.414 45.480 45.100 -0.056 0.000 0.780 59 G HN 0.276 nan 8.290 nan 0.000 0.537 60 E N 0.152 120.318 120.200 -0.058 0.000 2.085 60 E HA -0.169 4.181 4.350 -0.000 0.000 0.194 60 E C 2.333 178.893 176.600 -0.067 0.000 0.994 60 E CA 0.874 57.242 56.400 -0.053 0.000 0.801 60 E CB -0.497 29.175 29.700 -0.047 0.000 0.743 60 E HN 0.515 nan 8.360 nan 0.000 0.453 61 M N -0.103 119.452 119.600 -0.075 0.000 2.080 61 M HA -0.182 4.298 4.480 -0.000 0.000 0.260 61 M C 2.223 178.451 176.300 -0.119 0.000 1.068 61 M CA 1.514 56.766 55.300 -0.080 0.000 1.109 61 M CB -0.086 32.470 32.600 -0.072 0.000 1.342 61 M HN 0.062 nan 8.290 nan 0.000 0.405 62 M N -0.306 119.193 119.600 -0.168 0.000 2.159 62 M HA -0.203 4.277 4.480 -0.000 0.000 0.263 62 M C 1.682 177.658 176.300 -0.541 0.000 1.063 62 M CA 1.597 56.697 55.300 -0.333 0.000 1.110 62 M CB -0.727 31.685 32.600 -0.314 0.000 1.374 62 M HN 0.278 nan 8.290 nan 0.000 0.411 63 D N 0.826 121.044 120.400 -0.303 0.000 2.097 63 D HA -0.103 4.537 4.640 -0.000 0.000 0.195 63 D C 1.984 178.237 176.300 -0.078 0.000 0.989 63 D CA 1.255 55.148 54.000 -0.179 0.000 0.827 63 D CB -0.063 40.703 40.800 -0.056 0.000 0.966 63 D HN 0.266 nan 8.370 nan 0.000 0.456 64 L N 0.069 121.257 121.223 -0.058 0.000 2.017 64 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 64 L C 2.697 179.576 176.870 0.015 0.000 1.073 64 L CA 1.176 56.017 54.840 0.001 0.000 0.745 64 L CB -0.519 41.538 42.059 -0.003 0.000 0.894 64 L HN 0.103 nan 8.230 nan 0.000 0.432 65 Q N -0.651 119.127 119.800 -0.036 0.000 2.112 65 Q HA -0.253 4.087 4.340 -0.000 0.000 0.206 65 Q C 2.045 178.112 176.000 0.113 0.000 0.987 65 Q CA 1.787 57.596 55.803 0.009 0.000 0.858 65 Q CB -0.286 28.438 28.738 -0.022 0.000 0.905 65 Q HN 0.632 nan 8.270 nan 0.000 0.420 66 H N -1.607 117.478 119.070 0.026 0.000 2.518 66 H HA -0.067 4.489 4.556 -0.000 0.000 0.292 66 H C 1.536 176.901 175.328 0.063 0.000 1.068 66 H CA 0.299 56.367 56.048 0.034 0.000 1.275 66 H CB 0.129 29.919 29.762 0.047 0.000 1.375 66 H HN 0.311 nan 8.280 nan 0.000 0.563 67 G N -0.919 108.009 108.800 0.214 0.000 3.337 67 G HA2 -0.024 3.936 3.960 -0.000 0.000 0.246 67 G HA3 -0.024 3.936 3.960 -0.000 0.000 0.246 67 G C 1.221 176.200 174.900 0.132 0.000 1.131 67 G CA -0.137 45.125 45.100 0.269 0.000 0.773 67 G HN 0.176 nan 8.290 nan 0.000 0.544 68 S N 0.703 116.421 115.700 0.029 0.000 2.383 68 S HA -0.173 4.297 4.470 -0.000 0.000 0.229 68 S C 2.165 176.693 174.600 -0.119 0.000 1.030 68 S CA 1.048 59.236 58.200 -0.021 0.000 1.002 68 S CB -0.195 62.993 63.200 -0.021 0.000 0.829 68 S HN 0.357 nan 8.310 nan 0.000 0.467 69 L N 0.974 122.009 121.223 -0.314 0.000 2.189 69 L HA -0.030 4.310 4.340 -0.000 0.000 0.214 69 L C 1.146 177.723 176.870 -0.489 0.000 1.097 69 L CA 1.734 56.278 54.840 -0.494 0.000 0.764 69 L CB -0.671 40.919 42.059 -0.782 0.000 0.900 69 L HN 0.314 nan 8.230 nan 0.000 0.436 70 F N -1.521 118.440 119.950 0.018 0.000 2.664 70 F HA 0.277 4.804 4.527 -0.000 0.000 0.303 70 F C 0.736 176.545 175.800 0.015 0.000 1.092 70 F CA -0.480 57.529 58.000 0.015 0.000 1.305 70 F CB -0.010 38.999 39.000 0.016 0.000 1.054 70 F HN -0.085 nan 8.300 nan 0.000 0.565 71 L N -0.689 120.597 121.223 0.106 0.000 2.211 71 L HA 0.600 4.940 4.340 -0.000 0.000 0.259 71 L C 0.203 177.097 176.870 0.040 0.000 1.031 71 L CA -1.103 53.786 54.840 0.082 0.000 0.877 71 L CB 1.613 43.717 42.059 0.075 0.000 1.457 71 L HN -0.192 nan 8.230 nan 0.000 0.466 72 R N -0.905 119.617 120.500 0.036 0.000 2.617 72 R HA 0.253 4.593 4.340 -0.000 0.000 0.432 72 R C -1.232 175.080 176.300 0.019 0.000 1.018 72 R CA -0.047 56.066 56.100 0.022 0.000 1.077 72 R CB 1.091 31.406 30.300 0.025 0.000 1.394 72 R HN 0.385 nan 8.270 nan 0.000 0.608 73 T N 1.776 116.342 114.554 0.019 0.000 2.912 73 T HA 0.202 4.552 4.350 -0.000 0.000 0.326 73 T C -2.005 172.700 174.700 0.008 0.000 1.080 73 T CA -1.352 60.756 62.100 0.014 0.000 1.000 73 T CB 1.673 70.552 68.868 0.018 0.000 1.008 73 T HN -0.018 nan 8.240 nan 0.000 0.473 74 P HA 0.107 nan 4.420 nan 0.000 0.237 74 P C 0.068 177.366 177.300 -0.003 0.000 1.178 74 P CA 0.514 63.613 63.100 -0.002 0.000 0.766 74 P CB 0.485 32.184 31.700 -0.001 0.000 0.876 75 K N 0.445 120.843 120.400 -0.003 0.000 2.565 75 K HA 0.494 4.814 4.320 -0.000 0.000 0.249 75 K C -1.458 175.136 176.600 -0.010 0.000 0.958 75 K CA -0.579 55.704 56.287 -0.007 0.000 0.806 75 K CB 1.379 33.874 32.500 -0.008 0.000 1.194 75 K HN -0.149 nan 8.250 nan 0.000 0.434 76 I N 4.857 125.418 120.570 -0.015 0.000 2.499 76 I HA 0.396 4.566 4.170 -0.000 0.000 0.288 76 I C -0.492 175.606 176.117 -0.032 0.000 1.048 76 I CA -1.067 60.220 61.300 -0.021 0.000 1.062 76 I CB 1.933 39.923 38.000 -0.017 0.000 1.238 76 I HN 0.310 nan 8.210 nan 0.000 0.426 77 V N 2.232 122.120 119.914 -0.043 0.000 3.102 77 V HA 0.965 5.085 4.120 -0.000 0.000 0.312 77 V C -0.363 175.688 176.094 -0.071 0.000 1.135 77 V CA -0.590 61.676 62.300 -0.055 0.000 1.022 77 V CB 1.796 33.583 31.823 -0.059 0.000 1.056 77 V HN 0.815 nan 8.190 nan 0.000 0.436 78 S N -0.318 115.334 115.700 -0.080 0.000 2.625 78 S HA 1.030 5.500 4.470 -0.000 0.000 0.271 78 S C -0.354 174.182 174.600 -0.107 0.000 1.161 78 S CA -0.161 57.981 58.200 -0.098 0.000 0.820 78 S CB 1.494 64.644 63.200 -0.085 0.000 1.137 78 S HN 2.755 nan 8.310 nan 0.000 0.470 79 G N 0.596 109.319 108.800 -0.129 0.000 2.402 79 G HA2 0.409 4.369 3.960 -0.000 0.000 0.301 79 G HA3 0.409 4.369 3.960 -0.000 0.000 0.301 79 G C -0.456 174.353 174.900 -0.152 0.000 1.615 79 G CA -0.261 44.767 45.100 -0.120 0.000 0.889 79 G HN 0.904 nan 8.290 nan 0.000 0.647 80 K N -0.166 120.176 120.400 -0.097 0.000 2.366 80 K HA 0.139 4.459 4.320 -0.000 0.000 0.198 80 K C 0.246 176.803 176.600 -0.072 0.000 1.044 80 K CA 0.603 56.843 56.287 -0.079 0.000 0.973 80 K CB 0.279 32.778 32.500 -0.001 0.000 0.767 80 K HN 0.325 nan 8.250 nan 0.000 0.475 81 D N 0.978 121.334 120.400 -0.074 0.000 2.312 81 D HA 0.017 4.657 4.640 -0.000 0.000 0.252 81 D C 0.069 176.261 176.300 -0.179 0.000 1.150 81 D CA -0.274 53.708 54.000 -0.030 0.000 0.870 81 D CB 0.494 41.282 40.800 -0.021 0.000 1.153 81 D HN 0.085 nan 8.370 nan 0.000 0.457 82 Y N 1.267 121.483 120.300 -0.140 0.000 2.680 82 Y HA -0.143 4.407 4.550 -0.000 0.000 0.303 82 Y C 2.037 177.474 175.900 -0.771 0.000 1.166 82 Y CA 0.567 58.515 58.100 -0.255 0.000 1.344 82 Y CB -0.665 37.774 38.460 -0.035 0.000 1.002 82 Y HN 0.534 nan 8.280 nan 0.000 0.537 83 N N -0.383 117.834 118.700 -0.804 0.000 2.453 83 N HA -0.129 4.611 4.740 -0.000 0.000 0.183 83 N C 1.624 176.812 175.510 -0.537 0.000 1.041 83 N CA 1.106 53.490 53.050 -1.109 0.000 0.900 83 N CB -0.552 37.610 38.487 -0.542 0.000 0.961 83 N HN 0.324 nan 8.380 nan 0.000 0.443 84 V N -0.697 119.001 119.914 -0.360 0.000 2.970 84 V HA -0.037 4.083 4.120 -0.000 0.000 0.260 84 V C 2.100 178.086 176.094 -0.181 0.000 1.100 84 V CA 1.584 63.749 62.300 -0.225 0.000 1.122 84 V CB -0.979 30.733 31.823 -0.185 0.000 0.721 84 V HN 0.506 nan 8.190 nan 0.000 0.483 85 T N -1.633 112.803 114.554 -0.196 0.000 3.122 85 T HA 0.535 4.885 4.350 -0.000 0.000 0.250 85 T C 0.821 175.519 174.700 -0.005 0.000 1.067 85 T CA 0.347 62.400 62.100 -0.078 0.000 0.966 85 T CB -0.370 68.486 68.868 -0.020 0.000 1.002 85 T HN 0.973 nan 8.240 nan 0.000 0.542 86 A N 1.903 124.702 122.820 -0.036 0.000 2.540 86 A HA 0.350 4.670 4.320 -0.000 0.000 0.239 86 A C 0.839 178.466 177.584 0.072 0.000 1.061 86 A CA 0.253 52.340 52.037 0.085 0.000 0.758 86 A CB -0.949 18.105 19.000 0.089 0.000 0.991 86 A HN 0.735 nan 8.150 nan 0.000 0.502 87 N N 0.147 118.906 118.700 0.098 0.000 2.815 87 N HA -0.138 4.602 4.740 -0.000 0.000 0.249 87 N C -0.315 175.227 175.510 0.055 0.000 1.114 87 N CA 0.646 53.737 53.050 0.068 0.000 0.717 87 N CB -1.395 37.122 38.487 0.049 0.000 1.074 87 N HN 0.544 nan 8.380 nan 0.000 0.555 88 S N 0.182 115.921 115.700 0.065 0.000 2.565 88 S HA 0.159 4.629 4.470 -0.000 0.000 0.276 88 S C 1.351 175.985 174.600 0.056 0.000 1.326 88 S CA -0.524 57.708 58.200 0.053 0.000 1.045 88 S CB 1.264 64.498 63.200 0.057 0.000 0.918 88 S HN 0.117 nan 8.310 nan 0.000 0.505 89 K N 0.726 121.151 120.400 0.042 0.000 2.186 89 K HA 0.189 4.509 4.320 -0.000 0.000 0.202 89 K C 0.104 176.732 176.600 0.047 0.000 1.052 89 K CA 0.573 56.883 56.287 0.038 0.000 0.965 89 K CB -0.189 32.327 32.500 0.028 0.000 0.746 89 K HN 0.493 nan 8.250 nan 0.000 0.457 90 L N -0.151 121.100 121.223 0.047 0.000 2.493 90 L HA 0.346 4.686 4.340 -0.000 0.000 0.265 90 L C -1.672 175.227 176.870 0.048 0.000 0.954 90 L CA -0.618 54.253 54.840 0.051 0.000 0.844 90 L CB 2.299 44.380 42.059 0.036 0.000 1.302 90 L HN -0.293 nan 8.230 nan 0.000 0.405 91 V N 6.250 126.198 119.914 0.056 0.000 2.444 91 V HA 0.531 4.651 4.120 -0.000 0.000 0.294 91 V C -0.151 175.957 176.094 0.024 0.000 1.022 91 V CA -0.349 61.975 62.300 0.040 0.000 0.850 91 V CB 1.669 33.522 31.823 0.050 0.000 0.992 91 V HN 0.628 nan 8.190 nan 0.000 0.426 92 I N 5.776 126.353 120.570 0.011 0.000 2.339 92 I HA 0.423 4.593 4.170 -0.000 0.000 0.290 92 I C -0.543 175.571 176.117 -0.006 0.000 0.994 92 I CA -0.419 60.885 61.300 0.006 0.000 1.191 92 I CB 1.440 39.444 38.000 0.006 0.000 1.343 92 I HN 0.359 nan 8.210 nan 0.000 0.458 93 I N 5.913 126.476 120.570 -0.011 0.000 2.304 93 I HA 0.198 4.368 4.170 -0.000 0.000 0.291 93 I C 1.060 177.195 176.117 0.030 0.000 1.018 93 I CA -0.055 61.228 61.300 -0.029 0.000 1.260 93 I CB 0.959 38.879 38.000 -0.132 0.000 1.390 93 I HN 0.642 nan 8.210 nan 0.000 0.475 94 T N 1.380 115.950 114.554 0.027 0.000 3.170 94 T HA 0.452 4.802 4.350 -0.000 0.000 0.288 94 T C 0.523 175.254 174.700 0.053 0.000 0.992 94 T CA -0.274 61.850 62.100 0.040 0.000 0.909 94 T CB 0.330 69.199 68.868 0.001 0.000 1.133 94 T HN 0.544 nan 8.240 nan 0.000 0.530 95 A N 0.236 123.101 122.820 0.075 0.000 2.304 95 A HA 0.921 5.241 4.320 -0.000 0.000 0.271 95 A C 0.939 178.609 177.584 0.143 0.000 1.091 95 A CA 0.204 52.291 52.037 0.082 0.000 0.812 95 A CB 0.104 19.153 19.000 0.083 0.000 1.056 95 A HN 1.390 nan 8.150 nan 0.000 0.489 96 G N -1.379 107.479 108.800 0.096 0.000 2.332 96 G HA2 0.577 4.537 3.960 -0.000 0.000 0.265 96 G HA3 0.577 4.537 3.960 -0.000 0.000 0.265 96 G C -0.689 174.232 174.900 0.034 0.000 1.329 96 G CA 0.039 45.193 45.100 0.090 0.000 0.949 96 G HN 2.011 nan 8.290 nan 0.000 0.476 97 A N 0.340 123.170 122.820 0.018 0.000 2.285 97 A HA 0.770 5.090 4.320 -0.000 0.000 0.310 97 A C 0.638 178.223 177.584 0.001 0.000 1.266 97 A CA 0.329 52.368 52.037 0.002 0.000 0.832 97 A CB 0.416 19.414 19.000 -0.003 0.000 1.163 97 A HN 1.207 nan 8.150 nan 0.000 0.499 98 R N 2.057 122.556 120.500 -0.001 0.000 2.611 98 R HA 0.523 4.863 4.340 -0.000 0.000 0.243 98 R C -0.438 175.872 176.300 0.017 0.000 1.260 98 R CA -0.451 55.652 56.100 0.006 0.000 1.095 98 R CB 0.211 30.509 30.300 -0.004 0.000 1.259 98 R HN 0.702 nan 8.270 nan 0.000 0.575 99 Q N 0.164 119.982 119.800 0.030 0.000 2.337 99 Q HA 0.261 4.601 4.340 -0.000 0.000 0.270 99 Q C -1.395 174.641 176.000 0.060 0.000 1.043 99 Q CA -1.081 54.748 55.803 0.045 0.000 0.794 99 Q CB 2.174 30.942 28.738 0.050 0.000 1.281 99 Q HN 0.655 nan 8.270 nan 0.000 0.446 100 Q N 1.291 121.127 119.800 0.059 0.000 2.204 100 Q HA 0.256 4.596 4.340 -0.000 0.000 0.254 100 Q C -0.658 175.388 176.000 0.077 0.000 0.981 100 Q CA -0.729 55.112 55.803 0.064 0.000 0.897 100 Q CB 1.312 30.077 28.738 0.045 0.000 1.273 100 Q HN 0.583 nan 8.270 nan 0.000 0.464 101 E N 0.828 121.071 120.200 0.072 0.000 3.437 101 E HA -0.173 4.177 4.350 -0.000 0.000 0.262 101 E C -0.116 176.521 176.600 0.062 0.000 0.837 101 E CA 1.517 57.961 56.400 0.073 0.000 0.999 101 E CB -0.989 28.735 29.700 0.041 0.000 0.798 101 E HN 0.904 nan 8.360 nan 0.000 0.535 102 G N 3.448 112.307 108.800 0.098 0.000 2.326 102 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.286 102 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.286 102 G C -0.157 174.756 174.900 0.022 0.000 1.096 102 G CA 0.471 45.571 45.100 -0.001 0.000 1.003 102 G HN 0.548 nan 8.290 nan 0.000 0.503 103 E N -0.727 119.531 120.200 0.098 0.000 2.277 103 E HA 0.748 5.098 4.350 -0.000 0.000 0.266 103 E C 0.416 177.075 176.600 0.098 0.000 0.901 103 E CA -0.230 56.211 56.400 0.068 0.000 0.782 103 E CB 1.961 31.694 29.700 0.055 0.000 1.228 103 E HN 0.178 nan 8.360 nan 0.000 0.424 104 S N 1.682 117.416 115.700 0.057 0.000 4.150 104 S HA 0.611 5.081 4.470 -0.000 0.000 0.193 104 S C -0.950 173.667 174.600 0.028 0.000 1.010 104 S CA -0.290 57.943 58.200 0.055 0.000 1.650 104 S CB 0.443 63.666 63.200 0.038 0.000 0.823 104 S HN 0.507 nan 8.310 nan 0.000 0.794 105 R N -0.922 119.586 120.500 0.013 0.000 2.765 105 R HA 0.702 5.042 4.340 -0.000 0.000 0.277 105 R C -1.838 174.457 176.300 -0.008 0.000 1.028 105 R CA -0.671 55.428 56.100 -0.002 0.000 0.860 105 R CB 0.489 30.783 30.300 -0.009 0.000 1.270 105 R HN 0.529 nan 8.270 nan 0.000 0.484 106 L N 1.545 122.758 121.223 -0.017 0.000 5.727 106 L HA -0.081 4.259 4.340 -0.000 0.000 0.236 106 L C 0.288 177.148 176.870 -0.017 0.000 1.235 106 L CA 0.182 55.011 54.840 -0.018 0.000 0.665 106 L CB -0.361 41.690 42.059 -0.013 0.000 1.395 106 L HN 1.074 nan 8.230 nan 0.000 0.156 107 N N 1.108 119.796 118.700 -0.020 0.000 2.804 107 N HA -0.320 4.420 4.740 -0.000 0.000 0.220 107 N C 0.942 176.441 175.510 -0.017 0.000 0.878 107 N CA 2.023 55.063 53.050 -0.016 0.000 1.387 107 N CB -0.670 37.810 38.487 -0.012 0.000 0.940 107 N HN 0.733 nan 8.380 nan 0.000 0.592 108 L N 0.378 121.590 121.223 -0.018 0.000 2.023 108 L HA 0.041 4.381 4.340 -0.000 0.000 0.205 108 L C 1.980 178.828 176.870 -0.036 0.000 1.073 108 L CA 1.632 56.459 54.840 -0.022 0.000 0.745 108 L CB -0.568 41.481 42.059 -0.016 0.000 0.900 108 L HN 0.241 nan 8.230 nan 0.000 0.435 109 V N 0.762 120.647 119.914 -0.047 0.000 2.396 109 V HA -0.473 3.647 4.120 -0.000 0.000 0.268 109 V C 2.638 178.684 176.094 -0.080 0.000 1.129 109 V CA 2.483 64.738 62.300 -0.075 0.000 1.118 109 V CB -0.859 30.926 31.823 -0.064 0.000 0.707 109 V HN 0.646 nan 8.190 nan 0.000 0.458 110 Q N -1.177 118.594 119.800 -0.047 0.000 2.077 110 Q HA -0.249 4.091 4.340 -0.000 0.000 0.206 110 Q C 2.503 178.481 176.000 -0.037 0.000 0.989 110 Q CA 2.037 57.821 55.803 -0.032 0.000 0.853 110 Q CB -0.220 28.509 28.738 -0.015 0.000 0.907 110 Q HN 0.623 nan 8.270 nan 0.000 0.418 111 R N 0.410 120.889 120.500 -0.036 0.000 2.127 111 R HA -0.181 4.159 4.340 -0.000 0.000 0.228 111 R C 1.949 178.229 176.300 -0.033 0.000 1.125 111 R CA 2.118 58.202 56.100 -0.027 0.000 0.904 111 R CB -0.566 29.720 30.300 -0.023 0.000 0.831 111 R HN 0.375 nan 8.270 nan 0.000 0.431 112 N N -0.181 118.476 118.700 -0.072 0.000 2.205 112 N HA -0.141 4.599 4.740 -0.000 0.000 0.186 112 N C 1.770 177.189 175.510 -0.152 0.000 1.015 112 N CA 0.995 53.983 53.050 -0.103 0.000 0.862 112 N CB -0.032 38.330 38.487 -0.209 0.000 0.986 112 N HN 0.009 nan 8.380 nan 0.000 0.429 113 V N 1.552 121.352 119.914 -0.189 0.000 2.295 113 V HA -0.230 3.890 4.120 -0.000 0.000 0.246 113 V C 1.816 177.892 176.094 -0.029 0.000 1.049 113 V CA 1.508 63.694 62.300 -0.189 0.000 1.024 113 V CB -0.524 31.180 31.823 -0.198 0.000 0.648 113 V HN 0.395 nan 8.190 nan 0.000 0.447 114 N N 0.168 118.870 118.700 0.004 0.000 2.120 114 N HA -0.088 4.652 4.740 -0.000 0.000 0.188 114 N C 1.764 177.340 175.510 0.109 0.000 1.024 114 N CA 1.495 54.576 53.050 0.052 0.000 0.852 114 N CB -0.374 38.133 38.487 0.034 0.000 1.003 114 N HN 0.432 nan 8.380 nan 0.000 0.424 115 I N -0.129 120.517 120.570 0.127 0.000 2.286 115 I HA -0.240 3.930 4.170 -0.000 0.000 0.248 115 I C 1.524 177.835 176.117 0.322 0.000 1.115 115 I CA 0.890 62.316 61.300 0.209 0.000 1.392 115 I CB -0.149 37.972 38.000 0.201 0.000 1.065 115 I HN -0.031 nan 8.210 nan 0.000 0.418 116 F N 1.218 121.168 119.950 -0.000 0.000 2.325 116 F HA -0.097 4.430 4.527 -0.000 0.000 0.299 116 F C 2.283 178.042 175.800 -0.069 0.000 1.090 116 F CA 1.118 59.088 58.000 -0.049 0.000 1.392 116 F CB -0.443 38.486 39.000 -0.117 0.000 1.053 116 F HN -0.071 nan 8.300 nan 0.000 0.521 117 K N -1.177 119.310 120.400 0.145 0.000 2.288 117 K HA -0.157 4.163 4.320 -0.000 0.000 0.201 117 K C 1.920 178.549 176.600 0.048 0.000 1.048 117 K CA 1.073 57.400 56.287 0.066 0.000 0.956 117 K CB -0.293 32.261 32.500 0.090 0.000 0.746 117 K HN 0.277 nan 8.250 nan 0.000 0.461 118 F N 1.047 120.971 119.950 -0.044 0.000 2.220 118 F HA 0.049 4.576 4.527 0.000 0.000 0.290 118 F C 1.733 177.426 175.800 -0.179 0.000 1.080 118 F CA 0.713 58.665 58.000 -0.081 0.000 1.318 118 F CB -0.024 38.954 39.000 -0.035 0.000 1.063 118 F HN -0.191 nan 8.300 nan 0.000 0.498 119 I N 0.546 120.973 120.570 -0.237 0.000 2.133 119 I HA -0.293 3.877 4.170 -0.000 0.000 0.238 119 I C 2.345 178.121 176.117 -0.569 0.000 1.074 119 I CA 0.892 61.920 61.300 -0.454 0.000 1.342 119 I CB -0.518 37.345 38.000 -0.229 0.000 1.053 119 I HN 0.112 nan 8.210 nan 0.000 0.404 120 I N 0.984 121.287 120.570 -0.445 0.000 2.113 120 I HA -0.224 3.946 4.170 -0.000 0.000 0.242 120 I C -0.138 175.736 176.117 -0.406 0.000 1.064 120 I CA 2.268 63.319 61.300 -0.414 0.000 1.320 120 I CB -3.014 34.781 38.000 -0.343 0.000 1.028 120 I HN 0.170 nan 8.210 nan 0.000 0.406 121 P HA -0.106 nan 4.420 nan 0.000 0.218 121 P C 1.382 178.457 177.300 -0.375 0.000 1.149 121 P CA 1.539 64.441 63.100 -0.330 0.000 0.817 121 P CB -0.147 31.391 31.700 -0.271 0.000 0.785 122 N N -0.758 117.612 118.700 -0.550 0.000 2.142 122 N HA -0.125 4.615 4.740 -0.000 0.000 0.186 122 N C 1.650 176.939 175.510 -0.369 0.000 1.023 122 N CA 1.379 54.061 53.050 -0.614 0.000 0.852 122 N CB -0.582 37.138 38.487 -1.279 0.000 0.998 122 N HN 0.023 nan 8.380 nan 0.000 0.424 123 V N -0.564 119.118 119.914 -0.387 0.000 2.358 123 V HA -0.107 4.013 4.120 -0.000 0.000 0.246 123 V C 2.104 178.177 176.094 -0.035 0.000 1.047 123 V CA 1.707 63.961 62.300 -0.077 0.000 1.035 123 V CB -1.081 30.703 31.823 -0.064 0.000 0.658 123 V HN 0.259 nan 8.190 nan 0.000 0.452 124 V N -1.036 118.779 119.914 -0.165 0.000 2.809 124 V HA -0.087 4.033 4.120 -0.000 0.000 0.256 124 V C 2.556 178.618 176.094 -0.053 0.000 1.080 124 V CA 2.168 64.410 62.300 -0.095 0.000 1.102 124 V CB -1.063 30.571 31.823 -0.315 0.000 0.705 124 V HN 0.637 nan 8.190 nan 0.000 0.475 125 K N -0.538 119.769 120.400 -0.154 0.000 2.103 125 K HA -0.189 4.131 4.320 -0.000 0.000 0.207 125 K C 1.931 178.352 176.600 -0.298 0.000 1.048 125 K CA 2.406 58.531 56.287 -0.270 0.000 0.930 125 K CB -0.318 31.918 32.500 -0.441 0.000 0.716 125 K HN 0.665 nan 8.250 nan 0.000 0.444 126 Y N -0.675 119.623 120.300 -0.002 0.000 2.509 126 Y HA 0.150 4.700 4.550 -0.000 0.000 0.270 126 Y C 0.541 176.467 175.900 0.044 0.000 1.103 126 Y CA -0.074 58.042 58.100 0.027 0.000 1.278 126 Y CB 1.059 39.547 38.460 0.046 0.000 1.087 126 Y HN -0.139 nan 8.280 nan 0.000 0.542 127 S N 1.658 117.472 115.700 0.189 0.000 2.112 127 S HA 0.177 4.647 4.470 -0.000 0.000 0.151 127 S C -2.106 172.613 174.600 0.197 0.000 1.723 127 S CA -0.950 57.348 58.200 0.163 0.000 1.263 127 S CB 0.729 64.020 63.200 0.152 0.000 1.194 127 S HN 0.110 nan 8.310 nan 0.000 0.419 128 P HA -0.045 nan 4.420 nan 0.000 0.222 128 P C 0.409 177.768 177.300 0.098 0.000 1.147 128 P CA 0.931 64.160 63.100 0.215 0.000 0.790 128 P CB 0.150 31.912 31.700 0.103 0.000 0.780 129 N N -0.213 118.508 118.700 0.034 0.000 2.268 129 N HA 0.037 4.777 4.740 -0.000 0.000 0.204 129 N C 0.898 176.382 175.510 -0.042 0.000 1.124 129 N CA 0.018 53.027 53.050 -0.068 0.000 0.838 129 N CB -0.368 38.096 38.487 -0.039 0.000 0.994 129 N HN 0.334 nan 8.380 nan 0.000 0.489 130 C N 0.498 119.846 119.300 0.079 0.000 2.563 130 C HA 0.486 4.946 4.460 -0.000 0.000 0.358 130 C C 0.558 175.618 174.990 0.117 0.000 1.336 130 C CA -1.104 57.980 59.018 0.110 0.000 2.454 130 C CB 0.048 27.888 27.740 0.166 0.000 2.448 130 C HN 0.031 nan 8.230 nan 0.000 0.670 131 K N 0.821 121.287 120.400 0.110 0.000 2.130 131 K HA 0.686 5.006 4.320 -0.000 0.000 0.268 131 K C -0.612 176.088 176.600 0.167 0.000 0.983 131 K CA -0.067 56.302 56.287 0.136 0.000 0.893 131 K CB 0.881 33.431 32.500 0.083 0.000 1.066 131 K HN 0.649 nan 8.250 nan 0.000 0.450 132 L N 3.177 124.521 121.223 0.202 0.000 2.295 132 L HA 0.456 4.796 4.340 -0.000 0.000 0.285 132 L C -0.625 176.306 176.870 0.102 0.000 1.035 132 L CA -0.704 54.214 54.840 0.130 0.000 0.806 132 L CB 0.909 43.034 42.059 0.109 0.000 1.214 132 L HN 0.346 nan 8.230 nan 0.000 0.426 133 L N 5.274 126.536 121.223 0.064 0.000 2.345 133 L HA 0.474 4.814 4.340 -0.000 0.000 0.274 133 L C -0.725 176.175 176.870 0.049 0.000 0.999 133 L CA -0.681 54.191 54.840 0.054 0.000 0.849 133 L CB 1.251 43.331 42.059 0.034 0.000 1.220 133 L HN 0.470 nan 8.230 nan 0.000 0.422 134 I N 5.739 126.351 120.570 0.070 0.000 2.342 134 I HA 0.170 4.340 4.170 -0.000 0.000 0.291 134 I C 0.813 176.976 176.117 0.076 0.000 1.010 134 I CA -0.101 61.260 61.300 0.102 0.000 1.308 134 I CB 1.513 39.600 38.000 0.146 0.000 1.400 134 I HN 0.388 nan 8.210 nan 0.000 0.488 135 V N 3.177 123.140 119.914 0.083 0.000 3.473 135 V HA 0.060 4.180 4.120 -0.000 0.000 0.253 135 V C 1.064 177.188 176.094 0.050 0.000 1.340 135 V CA 0.178 62.499 62.300 0.036 0.000 1.103 135 V CB 0.246 32.076 31.823 0.011 0.000 0.881 135 V HN 0.740 nan 8.190 nan 0.000 0.451 136 S N 2.409 118.176 115.700 0.112 0.000 2.558 136 S HA 0.089 4.559 4.470 -0.000 0.000 0.291 136 S C 0.132 174.751 174.600 0.032 0.000 1.306 136 S CA 0.206 58.462 58.200 0.093 0.000 1.056 136 S CB 0.087 63.400 63.200 0.189 0.000 0.836 136 S HN 0.461 nan 8.310 nan 0.000 0.504 137 N N 2.928 121.642 118.700 0.022 0.000 2.509 137 N HA 0.366 5.106 4.740 -0.000 0.000 0.287 137 N C -2.684 172.803 175.510 -0.039 0.000 1.121 137 N CA -1.638 51.426 53.050 0.024 0.000 0.977 137 N CB 0.853 39.379 38.487 0.066 0.000 1.167 137 N HN 0.315 nan 8.380 nan 0.000 0.476 138 P HA 0.030 nan 4.420 nan 0.000 0.281 138 P C 1.058 178.360 177.300 0.003 0.000 1.286 138 P CA -0.186 62.918 63.100 0.007 0.000 0.772 138 P CB 1.066 32.764 31.700 -0.004 0.000 0.862 139 V N 3.793 123.748 119.914 0.069 0.000 2.324 139 V HA -0.253 3.867 4.120 -0.000 0.000 0.250 139 V C 1.636 177.757 176.094 0.046 0.000 1.060 139 V CA 2.232 64.562 62.300 0.049 0.000 1.042 139 V CB -0.685 31.168 31.823 0.050 0.000 0.650 139 V HN 0.438 nan 8.190 nan 0.000 0.450 140 D N -0.201 120.248 120.400 0.083 0.000 2.097 140 D HA -0.128 4.512 4.640 -0.000 0.000 0.197 140 D C 2.070 178.415 176.300 0.074 0.000 0.984 140 D CA 2.024 56.088 54.000 0.107 0.000 0.826 140 D CB -0.115 40.763 40.800 0.130 0.000 0.973 140 D HN 0.520 nan 8.370 nan 0.000 0.460 141 I N 0.767 121.359 120.570 0.037 0.000 2.252 141 I HA -0.220 3.950 4.170 -0.000 0.000 0.245 141 I C 2.335 178.429 176.117 -0.038 0.000 1.102 141 I CA 0.673 61.992 61.300 0.031 0.000 1.385 141 I CB -0.099 37.892 38.000 -0.015 0.000 1.064 141 I HN -0.070 nan 8.210 nan 0.000 0.414 142 L N -0.149 120.985 121.223 -0.148 0.000 2.275 142 L HA -0.131 4.209 4.340 -0.000 0.000 0.215 142 L C 2.424 179.233 176.870 -0.101 0.000 1.119 142 L CA 0.974 55.635 54.840 -0.299 0.000 0.790 142 L CB -0.797 40.929 42.059 -0.556 0.000 0.919 142 L HN 0.231 nan 8.230 nan 0.000 0.443 143 T N -1.305 113.186 114.554 -0.106 0.000 2.812 143 T HA -0.220 4.130 4.350 -0.000 0.000 0.264 143 T C 1.693 176.078 174.700 -0.525 0.000 1.042 143 T CA 1.278 63.249 62.100 -0.215 0.000 1.140 143 T CB -0.314 68.441 68.868 -0.189 0.000 0.870 143 T HN 0.354 nan 8.240 nan 0.000 0.445 144 Y N 2.371 122.251 120.300 -0.700 0.000 2.145 144 Y HA -0.166 4.384 4.550 -0.000 0.000 0.286 144 Y C 2.188 178.047 175.900 -0.067 0.000 1.145 144 Y CA 0.759 58.538 58.100 -0.535 0.000 1.148 144 Y CB -0.776 37.636 38.460 -0.080 0.000 0.981 144 Y HN -0.030 nan 8.280 nan 0.000 0.507 145 V N 1.072 120.802 119.914 -0.308 0.000 2.282 145 V HA -0.386 3.734 4.120 -0.000 0.000 0.249 145 V C 2.780 178.744 176.094 -0.217 0.000 1.057 145 V CA 2.107 64.147 62.300 -0.434 0.000 1.032 145 V CB -1.812 29.767 31.823 -0.407 0.000 0.645 145 V HN 0.605 nan 8.190 nan 0.000 0.447 146 A N -1.000 121.807 122.820 -0.021 0.000 1.940 146 A HA -0.287 4.033 4.320 -0.000 0.000 0.219 146 A C 1.949 179.522 177.584 -0.018 0.000 1.176 146 A CA 2.088 54.138 52.037 0.022 0.000 0.631 146 A CB -0.872 18.178 19.000 0.083 0.000 0.814 146 A HN 0.762 nan 8.150 nan 0.000 0.446 147 W N 0.801 121.980 121.300 -0.201 0.000 2.379 147 W HA -0.089 4.571 4.660 0.000 0.000 0.307 147 W C 2.019 178.491 176.519 -0.079 0.000 1.200 147 W CA 1.836 59.133 57.345 -0.080 0.000 1.297 147 W CB -0.046 29.412 29.460 -0.003 0.000 1.140 147 W HN 0.071 nan 8.180 nan 0.000 0.507 148 K N 0.460 120.721 120.400 -0.232 0.000 2.026 148 K HA -0.164 4.156 4.320 -0.000 0.000 0.208 148 K C 1.985 178.474 176.600 -0.185 0.000 1.048 148 K CA 2.166 58.264 56.287 -0.315 0.000 0.929 148 K CB -1.031 31.415 32.500 -0.090 0.000 0.713 148 K HN 0.339 nan 8.250 nan 0.000 0.439 149 I N 1.095 121.591 120.570 -0.122 0.000 2.315 149 I HA -0.241 3.929 4.170 -0.000 0.000 0.248 149 I C 2.424 178.425 176.117 -0.194 0.000 1.117 149 I CA 1.328 62.565 61.300 -0.104 0.000 1.404 149 I CB -0.325 37.616 38.000 -0.099 0.000 1.071 149 I HN 0.132 nan 8.210 nan 0.000 0.419 150 S N 0.548 116.085 115.700 -0.272 0.000 2.436 150 S HA 0.052 4.522 4.470 -0.000 0.000 0.228 150 S C 1.891 176.324 174.600 -0.278 0.000 1.014 150 S CA 0.582 58.532 58.200 -0.418 0.000 0.950 150 S CB -0.198 62.555 63.200 -0.745 0.000 0.784 150 S HN 0.589 nan 8.310 nan 0.000 0.504 151 G N 0.655 109.323 108.800 -0.220 0.000 2.168 151 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.257 151 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.257 151 G C 0.027 175.002 174.900 0.125 0.000 0.997 151 G CA 0.182 45.204 45.100 -0.130 0.000 0.708 151 G HN 0.590 nan 8.290 nan 0.000 0.520 152 F N 1.316 121.233 119.950 -0.054 0.000 2.459 152 F HA 0.295 4.822 4.527 0.000 0.000 0.346 152 F C -0.958 174.968 175.800 0.210 0.000 1.128 152 F CA -2.109 55.936 58.000 0.075 0.000 1.268 152 F CB 0.800 39.872 39.000 0.121 0.000 1.161 152 F HN -0.048 nan 8.300 nan 0.000 0.583 153 P HA -0.018 nan 4.420 nan 0.000 0.268 153 P C -0.182 177.374 177.300 0.428 0.000 1.205 153 P CA -0.187 63.112 63.100 0.331 0.000 0.771 153 P CB 0.549 32.334 31.700 0.141 0.000 0.858 154 K N 2.867 123.532 120.400 0.443 0.000 2.286 154 K HA -0.222 4.098 4.320 -0.000 0.000 0.203 154 K C 1.138 177.828 176.600 0.150 0.000 1.045 154 K CA 1.561 57.979 56.287 0.218 0.000 0.935 154 K CB -0.624 31.804 32.500 -0.121 0.000 0.737 154 K HN 0.343 nan 8.250 nan 0.000 0.460 155 N N 1.527 120.302 118.700 0.125 0.000 2.309 155 N HA -0.193 4.547 4.740 -0.000 0.000 0.182 155 N C 1.176 176.754 175.510 0.113 0.000 1.018 155 N CA 1.039 54.142 53.050 0.087 0.000 0.876 155 N CB -0.266 38.253 38.487 0.053 0.000 0.972 155 N HN 0.322 nan 8.380 nan 0.000 0.434 156 R N 0.502 121.093 120.500 0.152 0.000 2.356 156 R HA 0.253 4.593 4.340 -0.000 0.000 0.234 156 R C -0.435 176.030 176.300 0.275 0.000 0.929 156 R CA -0.032 56.166 56.100 0.162 0.000 1.084 156 R CB 0.637 30.964 30.300 0.044 0.000 1.105 156 R HN 0.042 nan 8.270 nan 0.000 0.515 157 V N 2.137 122.227 119.914 0.293 0.000 2.357 157 V HA 0.349 4.469 4.120 -0.000 0.000 0.281 157 V C -0.510 175.729 176.094 0.242 0.000 1.015 157 V CA -0.738 61.734 62.300 0.287 0.000 0.827 157 V CB 1.402 33.443 31.823 0.363 0.000 1.018 157 V HN 0.041 nan 8.190 nan 0.000 0.432 158 I N 3.580 124.255 120.570 0.175 0.000 2.378 158 I HA 0.702 4.872 4.170 -0.000 0.000 0.291 158 I C 0.862 177.053 176.117 0.123 0.000 0.992 158 I CA 0.017 61.406 61.300 0.149 0.000 1.154 158 I CB 1.936 39.997 38.000 0.101 0.000 1.315 158 I HN 0.624 nan 8.210 nan 0.000 0.448 159 G N 2.551 111.432 108.800 0.136 0.000 2.343 159 G HA2 0.377 4.337 3.960 -0.000 0.000 0.319 159 G HA3 0.377 4.337 3.960 -0.000 0.000 0.319 159 G C 0.866 175.802 174.900 0.060 0.000 1.126 159 G CA -0.068 45.089 45.100 0.095 0.000 0.889 159 G HN 0.727 nan 8.290 nan 0.000 0.457 160 S N 2.224 117.934 115.700 0.018 0.000 2.420 160 S HA -0.019 4.451 4.470 -0.000 0.000 0.237 160 S C 2.210 176.788 174.600 -0.037 0.000 1.023 160 S CA 1.296 59.485 58.200 -0.020 0.000 0.991 160 S CB -0.789 62.379 63.200 -0.053 0.000 0.792 160 S HN 2.143 nan 8.310 nan 0.000 0.488 161 G N 0.887 109.661 108.800 -0.044 0.000 2.698 161 G HA2 -0.407 3.553 3.960 -0.000 0.000 0.337 161 G HA3 -0.407 3.553 3.960 -0.000 0.000 0.337 161 G C 0.966 175.835 174.900 -0.053 0.000 1.286 161 G CA 0.684 45.775 45.100 -0.014 0.000 1.000 161 G HN 0.875 nan 8.290 nan 0.000 0.547 162 C N 0.969 120.298 119.300 0.048 0.000 2.697 162 C HA 0.265 4.725 4.460 -0.000 0.000 0.267 162 C C 2.382 177.407 174.990 0.058 0.000 1.278 162 C CA 0.511 59.574 59.018 0.075 0.000 1.708 162 C CB -1.647 26.151 27.740 0.096 0.000 1.860 162 C HN 0.728 nan 8.230 nan 0.000 0.589 163 N N 1.390 120.121 118.700 0.051 0.000 2.205 163 N HA -0.144 4.596 4.740 -0.000 0.000 0.186 163 N C 1.511 177.040 175.510 0.032 0.000 1.015 163 N CA 1.133 54.223 53.050 0.066 0.000 0.862 163 N CB -0.124 38.416 38.487 0.089 0.000 0.986 163 N HN 0.493 nan 8.380 nan 0.000 0.429 164 L N -0.553 120.672 121.223 0.003 0.000 2.341 164 L HA 0.139 4.479 4.340 -0.000 0.000 0.214 164 L C 1.107 178.001 176.870 0.040 0.000 1.115 164 L CA 1.370 56.214 54.840 0.008 0.000 0.820 164 L CB -0.221 41.821 42.059 -0.028 0.000 0.944 164 L HN 0.090 nan 8.230 nan 0.000 0.452 165 D N -0.827 119.609 120.400 0.060 0.000 2.162 165 D HA -0.079 4.561 4.640 -0.000 0.000 0.203 165 D C 1.962 178.313 176.300 0.086 0.000 0.967 165 D CA 1.270 55.325 54.000 0.091 0.000 0.840 165 D CB 0.347 41.215 40.800 0.112 0.000 0.972 165 D HN 0.365 nan 8.370 nan 0.000 0.482 166 S N 0.720 116.441 115.700 0.034 0.000 2.428 166 S HA -0.027 4.443 4.470 -0.000 0.000 0.230 166 S C 2.099 176.719 174.600 0.033 0.000 1.014 166 S CA 0.687 58.879 58.200 -0.012 0.000 0.957 166 S CB 0.131 63.239 63.200 -0.154 0.000 0.784 166 S HN 0.288 nan 8.310 nan 0.000 0.499 167 A N 2.113 124.953 122.820 0.034 0.000 1.930 167 A HA -0.073 4.247 4.320 -0.000 0.000 0.217 167 A C 2.145 179.791 177.584 0.104 0.000 1.175 167 A CA 1.016 53.082 52.037 0.048 0.000 0.627 167 A CB -0.327 18.695 19.000 0.037 0.000 0.815 167 A HN 0.370 nan 8.150 nan 0.000 0.443 168 R N -2.223 118.353 120.500 0.126 0.000 2.115 168 R HA 0.009 4.349 4.340 -0.000 0.000 0.226 168 R C 1.976 178.422 176.300 0.243 0.000 1.100 168 R CA 1.179 57.378 56.100 0.164 0.000 0.980 168 R CB -0.445 29.933 30.300 0.129 0.000 0.875 168 R HN 0.607 nan 8.270 nan 0.000 0.445 169 F N 1.945 121.938 119.950 0.072 0.000 2.102 169 F HA -0.172 4.355 4.527 -0.000 0.000 0.298 169 F C 2.526 178.378 175.800 0.086 0.000 1.105 169 F CA 1.436 59.488 58.000 0.086 0.000 1.239 169 F CB 0.128 39.158 39.000 0.050 0.000 0.991 169 F HN -0.136 nan 8.300 nan 0.000 0.474 170 R N -0.943 119.661 120.500 0.174 0.000 2.081 170 R HA -0.225 4.115 4.340 -0.000 0.000 0.235 170 R C 2.132 178.446 176.300 0.024 0.000 1.131 170 R CA 1.783 57.915 56.100 0.053 0.000 0.960 170 R CB -1.280 29.033 30.300 0.022 0.000 0.856 170 R HN 0.449 nan 8.270 nan 0.000 0.436 171 Y N 1.932 122.207 120.300 -0.042 0.000 2.097 171 Y HA -0.206 4.344 4.550 0.000 0.000 0.282 171 Y C 2.060 177.913 175.900 -0.078 0.000 1.152 171 Y CA 1.571 59.629 58.100 -0.071 0.000 1.136 171 Y CB -0.454 37.975 38.460 -0.052 0.000 0.975 171 Y HN -0.093 nan 8.280 nan 0.000 0.498 172 L N -0.083 121.090 121.223 -0.082 0.000 2.141 172 L HA -0.206 4.134 4.340 -0.000 0.000 0.209 172 L C 2.732 179.452 176.870 -0.249 0.000 1.094 172 L CA 1.668 56.369 54.840 -0.232 0.000 0.763 172 L CB -0.513 41.504 42.059 -0.071 0.000 0.908 172 L HN 0.431 nan 8.230 nan 0.000 0.437 173 M N -0.165 119.326 119.600 -0.182 0.000 2.175 173 M HA -0.088 4.392 4.480 -0.000 0.000 0.264 173 M C 2.083 178.343 176.300 -0.066 0.000 1.063 173 M CA 2.083 57.352 55.300 -0.053 0.000 1.119 173 M CB -0.401 32.168 32.600 -0.052 0.000 1.377 173 M HN 0.169 nan 8.290 nan 0.000 0.415 174 G N -0.158 108.550 108.800 -0.153 0.000 2.422 174 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.218 174 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.218 174 G C 1.350 176.118 174.900 -0.220 0.000 1.140 174 G CA 0.948 45.947 45.100 -0.168 0.000 0.775 174 G HN 0.682 nan 8.290 nan 0.000 0.545 175 E N 0.067 120.056 120.200 -0.353 0.000 2.204 175 E HA -0.057 4.293 4.350 -0.000 0.000 0.194 175 E C 2.552 179.026 176.600 -0.210 0.000 0.989 175 E CA 0.354 56.549 56.400 -0.341 0.000 0.824 175 E CB -0.027 29.379 29.700 -0.491 0.000 0.756 175 E HN 0.385 nan 8.360 nan 0.000 0.477 176 R N -0.367 120.027 120.500 -0.177 0.000 2.055 176 R HA -0.026 4.314 4.340 -0.000 0.000 0.226 176 R C 1.796 178.067 176.300 -0.047 0.000 1.135 176 R CA 0.710 56.725 56.100 -0.140 0.000 0.959 176 R CB -0.067 30.117 30.300 -0.194 0.000 0.854 176 R HN 0.148 nan 8.270 nan 0.000 0.431 177 L N 0.395 121.627 121.223 0.014 0.000 2.627 177 L HA 0.172 4.512 4.340 -0.000 0.000 0.233 177 L C 0.820 177.686 176.870 -0.008 0.000 1.144 177 L CA 0.839 55.699 54.840 0.034 0.000 0.892 177 L CB -0.676 41.420 42.059 0.062 0.000 1.039 177 L HN 0.457 nan 8.230 nan 0.000 0.442 178 G N 0.031 108.805 108.800 -0.043 0.000 2.356 178 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.296 178 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.296 178 G C 0.044 174.928 174.900 -0.027 0.000 1.022 178 G CA 0.555 45.628 45.100 -0.045 0.000 0.961 178 G HN 0.198 nan 8.290 nan 0.000 0.510 179 V N 0.003 119.897 119.914 -0.034 0.000 2.962 179 V HA 0.440 4.560 4.120 -0.000 0.000 0.313 179 V C 0.496 176.585 176.094 -0.008 0.000 1.099 179 V CA -1.495 60.804 62.300 -0.002 0.000 0.971 179 V CB 2.004 33.829 31.823 0.002 0.000 1.028 179 V HN 0.483 nan 8.190 nan 0.000 0.430 180 H N 5.216 124.264 119.070 -0.037 0.000 2.928 180 H HA 0.106 4.662 4.556 0.000 0.000 0.338 180 H C -1.663 173.633 175.328 -0.054 0.000 1.047 180 H CA -1.056 54.972 56.048 -0.033 0.000 1.435 180 H CB 2.045 31.795 29.762 -0.019 0.000 1.428 180 H HN 0.342 nan 8.280 nan 0.000 0.590 181 P HA -0.208 nan 4.420 nan 0.000 0.217 181 P C 1.889 179.220 177.300 0.052 0.000 1.148 181 P CA 0.623 63.688 63.100 -0.057 0.000 0.828 181 P CB 0.346 32.001 31.700 -0.074 0.000 0.783 182 L N -0.617 120.806 121.223 0.333 0.000 2.187 182 L HA -0.097 4.243 4.340 -0.000 0.000 0.213 182 L C 1.834 178.653 176.870 -0.085 0.000 1.100 182 L CA 1.949 56.858 54.840 0.115 0.000 0.765 182 L CB -1.647 40.455 42.059 0.070 0.000 0.904 182 L HN 0.032 nan 8.230 nan 0.000 0.437 183 S N -2.141 113.510 115.700 -0.081 0.000 2.556 183 S HA 0.059 4.529 4.470 -0.000 0.000 0.216 183 S C 0.722 175.102 174.600 -0.366 0.000 0.970 183 S CA -0.347 57.750 58.200 -0.171 0.000 0.912 183 S CB 0.040 63.232 63.200 -0.012 0.000 0.790 183 S HN 0.292 nan 8.310 nan 0.000 0.504 184 C N 3.989 123.067 119.300 -0.371 0.000 2.255 184 C HA 0.459 4.919 4.460 -0.000 0.000 0.326 184 C C 0.171 174.936 174.990 -0.374 0.000 1.258 184 C CA -0.948 57.911 59.018 -0.265 0.000 1.676 184 C CB -0.885 26.788 27.740 -0.111 0.000 2.314 184 C HN 0.482 nan 8.230 nan 0.000 0.509 185 H N 1.483 120.590 119.070 0.062 0.000 2.472 185 H HA 0.728 5.284 4.556 -0.000 0.000 0.338 185 H C 0.324 175.725 175.328 0.121 0.000 1.133 185 H CA 0.039 56.125 56.048 0.064 0.000 1.216 185 H CB 2.017 31.851 29.762 0.121 0.000 1.497 185 H HN 0.938 nan 8.280 nan 0.000 0.500 186 G N 1.441 110.336 108.800 0.159 0.000 2.442 186 G HA2 0.289 4.249 3.960 -0.000 0.000 0.296 186 G HA3 0.289 4.249 3.960 -0.000 0.000 0.296 186 G C -2.362 172.483 174.900 -0.092 0.000 1.564 186 G CA -0.964 44.283 45.100 0.246 0.000 0.828 186 G HN 0.413 nan 8.290 nan 0.000 0.571 187 W N 0.901 122.160 121.300 -0.069 0.000 2.781 187 W HA 0.580 5.240 4.660 -0.000 0.000 0.333 187 W C -0.379 175.922 176.519 -0.363 0.000 1.047 187 W CA -0.841 56.410 57.345 -0.156 0.000 1.236 187 W CB 2.424 31.833 29.460 -0.086 0.000 1.394 187 W HN 0.363 nan 8.180 nan 0.000 0.466 188 V N 5.442 125.261 119.914 -0.157 0.000 2.394 188 V HA 0.487 4.607 4.120 -0.000 0.000 0.282 188 V C -0.268 175.802 176.094 -0.040 0.000 1.031 188 V CA -0.501 61.663 62.300 -0.226 0.000 0.881 188 V CB 0.818 32.526 31.823 -0.192 0.000 0.982 188 V HN 0.371 nan 8.190 nan 0.000 0.451 189 L N 3.082 124.262 121.223 -0.072 0.000 2.194 189 L HA 1.051 5.391 4.340 -0.000 0.000 0.248 189 L C 0.751 177.593 176.870 -0.047 0.000 1.071 189 L CA 0.804 55.620 54.840 -0.040 0.000 0.901 189 L CB 1.329 43.333 42.059 -0.091 0.000 1.497 189 L HN 0.859 nan 8.230 nan 0.000 0.442 190 G N 0.033 108.797 108.800 -0.060 0.000 2.498 190 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.245 190 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.245 190 G C -0.161 174.750 174.900 0.019 0.000 1.204 190 G CA 0.059 45.132 45.100 -0.045 0.000 0.933 190 G HN 0.720 nan 8.290 nan 0.000 0.574 191 E N 0.817 121.035 120.200 0.031 0.000 2.316 191 E HA 0.278 4.628 4.350 -0.000 0.000 0.275 191 E C 0.286 176.935 176.600 0.081 0.000 1.029 191 E CA -0.206 56.229 56.400 0.059 0.000 0.871 191 E CB 0.361 30.084 29.700 0.039 0.000 1.022 191 E HN 0.657 nan 8.360 nan 0.000 0.418 192 H N 4.047 123.132 119.070 0.025 0.000 3.268 192 H HA 0.256 4.812 4.556 -0.000 0.000 0.213 192 H C 0.032 175.362 175.328 0.003 0.000 1.858 192 H CA 0.662 56.718 56.048 0.014 0.000 1.386 192 H CB -0.340 29.429 29.762 0.013 0.000 1.734 192 H HN 0.569 nan 8.280 nan 0.000 0.612 193 G N 1.273 109.924 108.800 -0.248 0.000 3.554 193 G HA2 -0.035 3.925 3.960 -0.000 0.000 0.168 193 G HA3 -0.035 3.925 3.960 -0.000 0.000 0.168 193 G C 0.139 174.986 174.900 -0.088 0.000 1.271 193 G CA 0.096 45.035 45.100 -0.269 0.000 1.339 193 G HN 0.366 nan 8.290 nan 0.000 0.731 194 D N 0.305 120.710 120.400 0.009 0.000 2.323 194 D HA 0.185 4.825 4.640 -0.000 0.000 0.218 194 D C 1.680 178.027 176.300 0.079 0.000 0.973 194 D CA 0.813 54.853 54.000 0.067 0.000 0.890 194 D CB 0.563 41.410 40.800 0.079 0.000 1.011 194 D HN 0.160 nan 8.370 nan 0.000 0.499 195 S N 0.712 116.449 115.700 0.062 0.000 2.602 195 S HA 0.110 4.580 4.470 -0.000 0.000 0.246 195 S C 0.297 174.940 174.600 0.072 0.000 1.009 195 S CA -0.402 57.840 58.200 0.070 0.000 1.052 195 S CB -0.479 62.748 63.200 0.045 0.000 0.778 195 S HN 0.228 nan 8.310 nan 0.000 0.455 196 S N 0.415 116.183 115.700 0.113 0.000 2.593 196 S HA 0.438 4.908 4.470 -0.000 0.000 0.269 196 S C -0.076 174.558 174.600 0.056 0.000 1.334 196 S CA -0.583 57.684 58.200 0.111 0.000 1.015 196 S CB 1.178 64.467 63.200 0.148 0.000 0.912 196 S HN 0.084 nan 8.310 nan 0.000 0.541 197 V N 3.400 123.266 119.914 -0.080 0.000 2.326 197 V HA 0.385 4.505 4.120 -0.000 0.000 0.281 197 V C -2.458 173.380 176.094 -0.426 0.000 1.015 197 V CA -1.930 60.213 62.300 -0.262 0.000 0.823 197 V CB 1.050 32.761 31.823 -0.187 0.000 1.009 197 V HN 0.779 nan 8.190 nan 0.000 0.436 198 P HA 0.139 nan 4.420 nan 0.000 0.277 198 P C 0.087 176.856 177.300 -0.885 0.000 1.354 198 P CA -0.036 62.428 63.100 -1.060 0.000 0.891 198 P CB 0.790 31.530 31.700 -1.600 0.000 1.058 199 V N 5.179 124.806 119.914 -0.478 0.000 1.959 199 V HA -0.056 4.064 4.120 -0.000 0.000 0.242 199 V C 1.362 177.416 176.094 -0.068 0.000 1.613 199 V CA 0.154 62.323 62.300 -0.218 0.000 1.566 199 V CB -1.858 29.924 31.823 -0.069 0.000 1.547 199 V HN 0.634 nan 8.190 nan 0.000 0.503 200 W N 1.914 123.236 121.300 0.037 0.000 2.257 200 W HA -0.390 4.270 4.660 -0.000 0.000 0.325 200 W C 2.735 179.289 176.519 0.058 0.000 1.296 200 W CA 1.594 58.984 57.345 0.075 0.000 1.297 200 W CB -0.624 28.872 29.460 0.059 0.000 1.131 200 W HN 0.671 nan 8.180 nan 0.000 0.492 201 S N 0.012 115.874 115.700 0.271 0.000 2.359 201 S HA -0.216 4.254 4.470 -0.000 0.000 0.223 201 S C 1.993 176.684 174.600 0.152 0.000 1.039 201 S CA 1.486 59.786 58.200 0.167 0.000 1.042 201 S CB -1.671 61.590 63.200 0.103 0.000 0.915 201 S HN 0.369 nan 8.310 nan 0.000 0.439 202 G N 1.813 110.703 108.800 0.149 0.000 2.501 202 G HA2 -0.032 3.928 3.960 -0.000 0.000 0.220 202 G HA3 -0.032 3.928 3.960 -0.000 0.000 0.220 202 G C 0.652 175.694 174.900 0.237 0.000 1.114 202 G CA 0.345 45.549 45.100 0.174 0.000 0.757 202 G HN 0.450 nan 8.290 nan 0.000 0.559 203 M N 2.308 122.058 119.600 0.250 0.000 2.409 203 M HA 0.013 4.493 4.480 -0.000 0.000 0.376 203 M C -0.016 176.376 176.300 0.154 0.000 1.631 203 M CA 0.791 56.230 55.300 0.231 0.000 0.987 203 M CB -0.498 32.229 32.600 0.213 0.000 2.090 203 M HN 0.496 nan 8.290 nan 0.000 0.474 204 N N 2.889 121.698 118.700 0.181 0.000 2.331 204 N HA 0.522 5.262 4.740 -0.000 0.000 0.280 204 N C -2.060 173.553 175.510 0.170 0.000 1.155 204 N CA -0.714 52.425 53.050 0.149 0.000 0.822 204 N CB 2.110 40.687 38.487 0.150 0.000 1.619 204 N HN 0.304 nan 8.380 nan 0.000 0.476 205 V N 1.091 121.074 119.914 0.115 0.000 2.443 205 V HA 0.612 4.732 4.120 -0.000 0.000 0.293 205 V C 0.826 176.982 176.094 0.104 0.000 1.021 205 V CA 0.046 62.409 62.300 0.106 0.000 0.848 205 V CB 0.631 32.483 31.823 0.048 0.000 0.998 205 V HN 1.149 nan 8.190 nan 0.000 0.424 206 A N 4.070 126.972 122.820 0.136 0.000 2.816 206 A HA -0.050 4.270 4.320 -0.000 0.000 0.270 206 A C 1.816 179.445 177.584 0.076 0.000 1.413 206 A CA 1.773 53.869 52.037 0.099 0.000 0.866 206 A CB -1.533 17.507 19.000 0.066 0.000 1.032 206 A HN 2.604 nan 8.150 nan 0.000 0.642 207 G N -3.328 105.523 108.800 0.086 0.000 2.238 207 G HA2 0.094 4.054 3.960 -0.000 0.000 0.217 207 G HA3 0.094 4.054 3.960 -0.000 0.000 0.217 207 G C 1.099 176.029 174.900 0.051 0.000 0.996 207 G CA 0.815 45.949 45.100 0.056 0.000 0.632 207 G HN 2.339 nan 8.290 nan 0.000 0.503 208 V N 1.148 121.092 119.914 0.050 0.000 2.405 208 V HA 0.747 4.867 4.120 -0.000 0.000 0.264 208 V C 0.736 176.851 176.094 0.035 0.000 1.048 208 V CA 0.276 62.598 62.300 0.036 0.000 0.966 208 V CB 1.078 32.917 31.823 0.027 0.000 1.015 208 V HN 1.399 nan 8.190 nan 0.000 0.477 209 S N 5.492 121.212 115.700 0.033 0.000 2.509 209 S HA 0.159 4.629 4.470 -0.000 0.000 0.287 209 S C 0.928 175.529 174.600 0.002 0.000 1.248 209 S CA -0.439 57.781 58.200 0.032 0.000 1.089 209 S CB 0.198 63.419 63.200 0.035 0.000 0.900 209 S HN 0.799 nan 8.310 nan 0.000 0.496 210 L N 4.744 125.950 121.223 -0.028 0.000 2.127 210 L HA -0.054 4.286 4.340 -0.000 0.000 0.211 210 L C 2.418 179.243 176.870 -0.074 0.000 1.089 210 L CA 1.871 56.643 54.840 -0.113 0.000 0.757 210 L CB -0.694 41.196 42.059 -0.282 0.000 0.899 210 L HN 0.666 nan 8.230 nan 0.000 0.434 211 K N -0.736 119.650 120.400 -0.024 0.000 2.021 211 K HA -0.057 4.263 4.320 -0.000 0.000 0.205 211 K C 1.874 178.475 176.600 0.001 0.000 1.047 211 K CA 1.441 57.723 56.287 -0.007 0.000 0.943 211 K CB -0.524 31.998 32.500 0.036 0.000 0.725 211 K HN 0.049 nan 8.250 nan 0.000 0.439 212 T N 1.419 115.979 114.554 0.011 0.000 3.139 212 T HA -0.043 4.307 4.350 -0.000 0.000 0.267 212 T C 0.777 175.481 174.700 0.007 0.000 1.164 212 T CA 0.648 62.753 62.100 0.008 0.000 1.075 212 T CB -0.073 68.803 68.868 0.014 0.000 0.904 212 T HN 0.067 nan 8.240 nan 0.000 0.540 213 L N -0.626 120.604 121.223 0.012 0.000 2.624 213 L HA 0.388 4.728 4.340 -0.000 0.000 0.222 213 L C 0.251 177.161 176.870 0.067 0.000 1.046 213 L CA 1.003 55.859 54.840 0.027 0.000 0.872 213 L CB 0.274 42.344 42.059 0.019 0.000 1.190 213 L HN 0.243 nan 8.230 nan 0.000 0.487 214 H N 0.028 119.055 119.070 -0.072 0.000 2.607 214 H HA 0.366 4.922 4.556 -0.000 0.000 0.248 214 H C -2.168 173.107 175.328 -0.089 0.000 1.355 214 H CA -1.409 54.594 56.048 -0.074 0.000 1.524 214 H CB 1.010 30.715 29.762 -0.096 0.000 1.563 214 H HN -0.118 nan 8.280 nan 0.000 0.509 215 P HA -0.130 nan 4.420 nan 0.000 0.227 215 P C 0.381 177.572 177.300 -0.181 0.000 1.145 215 P CA 1.099 64.111 63.100 -0.146 0.000 0.769 215 P CB 0.282 31.909 31.700 -0.121 0.000 0.769 216 D N -1.660 118.557 120.400 -0.305 0.000 2.339 216 D HA 0.039 4.679 4.640 -0.000 0.000 0.217 216 D C 0.618 176.849 176.300 -0.116 0.000 1.050 216 D CA -0.123 53.758 54.000 -0.199 0.000 0.856 216 D CB -0.314 40.354 40.800 -0.219 0.000 0.922 216 D HN 0.116 nan 8.370 nan 0.000 0.518 217 L N 0.831 122.001 121.223 -0.089 0.000 2.660 217 L HA 0.171 4.511 4.340 -0.000 0.000 0.272 217 L C 1.413 177.898 176.870 -0.643 0.000 1.194 217 L CA 1.044 55.727 54.840 -0.260 0.000 0.945 217 L CB -0.169 41.722 42.059 -0.280 0.000 1.212 217 L HN 0.323 nan 8.230 nan 0.000 0.490 218 G N 2.114 110.355 108.800 -0.931 0.000 2.184 218 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.264 218 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.264 218 G C 0.579 175.246 174.900 -0.389 0.000 0.975 218 G CA 0.398 44.709 45.100 -1.316 0.000 0.642 218 G HN 0.792 nan 8.290 nan 0.000 0.536 219 T N 1.418 115.838 114.554 -0.223 0.000 2.869 219 T HA 0.410 4.760 4.350 -0.000 0.000 0.295 219 T C 1.490 176.182 174.700 -0.014 0.000 0.987 219 T CA 0.431 62.486 62.100 -0.075 0.000 1.109 219 T CB 0.822 69.649 68.868 -0.068 0.000 0.932 219 T HN 0.302 nan 8.240 nan 0.000 0.518 220 D N 1.871 122.284 120.400 0.021 0.000 2.242 220 D HA -0.193 4.447 4.640 -0.000 0.000 0.190 220 D C 0.786 177.103 176.300 0.028 0.000 1.012 220 D CA 1.495 55.518 54.000 0.039 0.000 0.875 220 D CB -0.103 40.719 40.800 0.037 0.000 0.922 220 D HN 0.622 nan 8.370 nan 0.000 0.448 221 K N 0.846 121.255 120.400 0.014 0.000 2.507 221 K HA 0.416 4.736 4.320 -0.000 0.000 0.253 221 K C -1.608 174.997 176.600 0.009 0.000 0.969 221 K CA -0.890 55.405 56.287 0.013 0.000 0.908 221 K CB 1.275 33.780 32.500 0.008 0.000 1.127 221 K HN -0.041 nan 8.250 nan 0.000 0.437 222 D N 2.941 123.359 120.400 0.030 0.000 2.970 222 D HA 0.149 4.789 4.640 -0.000 0.000 0.230 222 D C 0.181 176.539 176.300 0.095 0.000 1.276 222 D CA -0.976 53.064 54.000 0.066 0.000 0.910 222 D CB 1.731 42.596 40.800 0.108 0.000 1.590 222 D HN 0.405 nan 8.370 nan 0.000 0.551 223 K N 1.066 121.531 120.400 0.107 0.000 2.097 223 K HA -0.274 4.046 4.320 -0.000 0.000 0.214 223 K C 1.065 177.706 176.600 0.068 0.000 1.052 223 K CA 1.984 58.325 56.287 0.090 0.000 0.932 223 K CB -0.049 32.523 32.500 0.120 0.000 0.716 223 K HN 0.544 nan 8.250 nan 0.000 0.455 224 E N 0.366 120.636 120.200 0.117 0.000 2.442 224 E HA -0.016 4.334 4.350 -0.000 0.000 0.195 224 E C -0.401 176.117 176.600 -0.138 0.000 1.030 224 E CA -0.066 56.323 56.400 -0.019 0.000 0.869 224 E CB 0.317 30.020 29.700 0.004 0.000 0.857 224 E HN 0.192 nan 8.360 nan 0.000 0.505 225 Q N -1.411 118.382 119.800 -0.012 0.000 2.464 225 Q HA -0.214 4.126 4.340 -0.000 0.000 0.304 225 Q C -0.368 175.584 176.000 -0.079 0.000 1.401 225 Q CA 0.537 56.320 55.803 -0.034 0.000 0.806 225 Q CB -2.062 26.637 28.738 -0.066 0.000 1.134 225 Q HN 0.524 nan 8.270 nan 0.000 0.411 226 W N 0.795 122.045 121.300 -0.084 0.000 2.519 226 W HA -0.062 4.598 4.660 0.000 0.000 0.266 226 W C 2.249 178.785 176.519 0.029 0.000 1.253 226 W CA 1.229 58.514 57.345 -0.101 0.000 1.274 226 W CB 0.070 29.372 29.460 -0.264 0.000 1.114 226 W HN 0.302 nan 8.180 nan 0.000 0.596 227 K N 1.057 121.574 120.400 0.196 0.000 2.209 227 K HA -0.232 4.088 4.320 -0.000 0.000 0.204 227 K C 1.529 178.399 176.600 0.451 0.000 1.048 227 K CA 1.634 58.183 56.287 0.437 0.000 0.940 227 K CB -0.073 32.585 32.500 0.263 0.000 0.729 227 K HN 0.032 nan 8.250 nan 0.000 0.451 228 E N 0.175 120.522 120.200 0.244 0.000 2.418 228 E HA -0.070 4.280 4.350 -0.000 0.000 0.197 228 E C 1.522 178.229 176.600 0.177 0.000 1.026 228 E CA 0.282 56.782 56.400 0.168 0.000 0.862 228 E CB 0.202 29.934 29.700 0.052 0.000 0.799 228 E HN 0.094 nan 8.360 nan 0.000 0.518 229 V N -0.334 119.733 119.914 0.254 0.000 2.323 229 V HA -0.227 3.893 4.120 -0.000 0.000 0.244 229 V C 2.071 178.374 176.094 0.348 0.000 1.041 229 V CA 2.154 64.571 62.300 0.196 0.000 1.025 229 V CB -0.512 31.401 31.823 0.150 0.000 0.656 229 V HN 0.454 nan 8.190 nan 0.000 0.451 230 H N 0.388 119.770 119.070 0.519 0.000 2.491 230 H HA -0.133 4.423 4.556 -0.000 0.000 0.290 230 H C 2.107 177.603 175.328 0.280 0.000 1.050 230 H CA 1.813 58.149 56.048 0.481 0.000 1.309 230 H CB 0.089 30.086 29.762 0.392 0.000 1.392 230 H HN 0.327 nan 8.280 nan 0.000 0.554 231 K N 0.365 120.911 120.400 0.244 0.000 2.097 231 K HA -0.099 4.221 4.320 -0.000 0.000 0.205 231 K C 2.176 178.815 176.600 0.065 0.000 1.050 231 K CA 1.519 57.882 56.287 0.126 0.000 0.938 231 K CB 0.019 32.612 32.500 0.154 0.000 0.718 231 K HN 0.426 nan 8.250 nan 0.000 0.442 232 Q N -0.415 119.438 119.800 0.088 0.000 2.119 232 Q HA -0.074 4.266 4.340 -0.000 0.000 0.201 232 Q C 1.962 177.995 176.000 0.055 0.000 0.972 232 Q CA 1.412 57.257 55.803 0.069 0.000 0.847 232 Q CB 0.140 28.916 28.738 0.064 0.000 0.903 232 Q HN 0.138 nan 8.270 nan 0.000 0.433 233 V N -0.130 119.820 119.914 0.061 0.000 2.358 233 V HA -0.212 3.908 4.120 -0.000 0.000 0.246 233 V C 2.150 178.201 176.094 -0.072 0.000 1.047 233 V CA 1.265 63.590 62.300 0.042 0.000 1.035 233 V CB -0.369 31.542 31.823 0.148 0.000 0.658 233 V HN 0.187 nan 8.190 nan 0.000 0.452 234 V N -0.255 119.548 119.914 -0.185 0.000 2.407 234 V HA -0.213 3.907 4.120 -0.000 0.000 0.248 234 V C 2.044 178.147 176.094 0.015 0.000 1.055 234 V CA 1.950 64.168 62.300 -0.137 0.000 1.049 234 V CB -0.341 31.398 31.823 -0.139 0.000 0.662 234 V HN 0.613 nan 8.190 nan 0.000 0.455 235 E N -0.698 119.553 120.200 0.085 0.000 2.451 235 E HA 0.038 4.388 4.350 -0.000 0.000 0.194 235 E C 1.906 178.573 176.600 0.111 0.000 1.027 235 E CA 0.530 57.073 56.400 0.238 0.000 0.914 235 E CB 0.264 30.102 29.700 0.230 0.000 1.054 235 E HN 0.748 nan 8.360 nan 0.000 0.461 236 S N 0.352 116.054 115.700 0.003 0.000 2.368 236 S HA -0.123 4.347 4.470 -0.000 0.000 0.224 236 S C 2.236 176.805 174.600 -0.051 0.000 1.029 236 S CA 0.767 58.964 58.200 -0.005 0.000 0.988 236 S CB -0.079 63.121 63.200 0.000 0.000 0.838 236 S HN 0.254 nan 8.310 nan 0.000 0.462 237 A N 1.580 124.306 122.820 -0.157 0.000 1.851 237 A HA -0.047 4.273 4.320 -0.000 0.000 0.216 237 A C 2.059 179.544 177.584 -0.165 0.000 1.195 237 A CA 1.725 53.633 52.037 -0.215 0.000 0.622 237 A CB -1.524 17.252 19.000 -0.374 0.000 0.831 237 A HN 0.671 nan 8.150 nan 0.000 0.444 238 Y N 0.261 120.555 120.300 -0.010 0.000 2.151 238 Y HA -0.246 4.304 4.550 -0.000 0.000 0.284 238 Y C 2.642 178.535 175.900 -0.012 0.000 1.166 238 Y CA 1.256 59.349 58.100 -0.010 0.000 1.163 238 Y CB -0.381 38.071 38.460 -0.013 0.000 0.974 238 Y HN 0.275 nan 8.280 nan 0.000 0.511 239 E N 0.183 120.464 120.200 0.137 0.000 2.049 239 E HA -0.201 4.149 4.350 -0.000 0.000 0.198 239 E C 2.415 179.029 176.600 0.022 0.000 1.007 239 E CA 1.697 58.138 56.400 0.069 0.000 0.809 239 E CB -0.707 29.024 29.700 0.050 0.000 0.749 239 E HN 0.336 nan 8.360 nan 0.000 0.450 240 V N 1.391 121.300 119.914 -0.008 0.000 2.453 240 V HA -0.200 3.920 4.120 -0.000 0.000 0.247 240 V C 2.425 178.483 176.094 -0.061 0.000 1.048 240 V CA 1.096 63.369 62.300 -0.045 0.000 1.049 240 V CB -0.398 31.387 31.823 -0.064 0.000 0.672 240 V HN 0.187 nan 8.190 nan 0.000 0.457 241 I N -0.050 120.503 120.570 -0.027 0.000 2.127 241 I HA -0.317 3.853 4.170 -0.000 0.000 0.241 241 I C 2.587 178.707 176.117 0.004 0.000 1.075 241 I CA 1.972 63.269 61.300 -0.006 0.000 1.334 241 I CB -0.440 37.586 38.000 0.044 0.000 1.040 241 I HN 0.252 nan 8.210 nan 0.000 0.405 242 K N 0.577 120.994 120.400 0.029 0.000 2.032 242 K HA -0.225 4.095 4.320 -0.000 0.000 0.209 242 K C 2.129 178.727 176.600 -0.004 0.000 1.048 242 K CA 1.522 57.822 56.287 0.022 0.000 0.927 242 K CB 0.028 32.548 32.500 0.032 0.000 0.712 242 K HN 0.095 nan 8.250 nan 0.000 0.441 243 L N 1.286 122.497 121.223 -0.020 0.000 2.005 243 L HA -0.149 4.191 4.340 -0.000 0.000 0.207 243 L C 2.005 178.839 176.870 -0.060 0.000 1.072 243 L CA 1.971 56.791 54.840 -0.034 0.000 0.744 243 L CB -0.661 41.377 42.059 -0.035 0.000 0.895 243 L HN 0.310 nan 8.230 nan 0.000 0.433 244 K N -2.132 118.197 120.400 -0.119 0.000 2.374 244 K HA 0.398 4.718 4.320 -0.000 0.000 0.202 244 K C 1.121 177.577 176.600 -0.241 0.000 1.040 244 K CA 0.685 56.852 56.287 -0.200 0.000 1.085 244 K CB 0.549 32.863 32.500 -0.310 0.000 0.873 244 K HN 0.155 nan 8.250 nan 0.000 0.539 245 G N 0.893 109.626 108.800 -0.112 0.000 2.195 245 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.246 245 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.246 245 G C -0.135 174.861 174.900 0.161 0.000 0.984 245 G CA 0.663 45.786 45.100 0.038 0.000 0.633 245 G HN 0.630 nan 8.290 nan 0.000 0.525 246 Y N -2.787 117.494 120.300 -0.031 0.000 2.972 246 Y HA 0.583 5.133 4.550 -0.000 0.000 0.387 246 Y C -0.451 175.405 175.900 -0.074 0.000 1.212 246 Y CA -0.359 57.709 58.100 -0.053 0.000 1.147 246 Y CB 0.251 38.668 38.460 -0.072 0.000 1.561 246 Y HN 0.976 nan 8.280 nan 0.000 0.454 247 T N -1.131 113.505 114.554 0.136 0.000 2.893 247 T HA 0.700 5.050 4.350 -0.000 0.000 0.291 247 T C -0.085 174.660 174.700 0.075 0.000 1.028 247 T CA 0.076 62.179 62.100 0.005 0.000 0.995 247 T CB 1.725 70.582 68.868 -0.019 0.000 1.051 247 T HN 1.652 nan 8.240 nan 0.000 0.470 248 S N 0.550 116.192 115.700 -0.098 0.000 3.050 248 S HA 0.099 4.569 4.470 -0.000 0.000 0.261 248 S C 1.122 175.602 174.600 -0.201 0.000 1.057 248 S CA -0.517 57.547 58.200 -0.227 0.000 1.012 248 S CB -0.716 62.221 63.200 -0.439 0.000 0.919 248 S HN 0.784 nan 8.310 nan 0.000 0.429 249 W N 2.984 124.305 121.300 0.034 0.000 2.381 249 W HA 0.375 5.035 4.660 0.000 0.000 0.301 249 W C 2.908 179.420 176.519 -0.010 0.000 1.205 249 W CA 0.715 58.065 57.345 0.008 0.000 1.285 249 W CB -0.354 29.101 29.460 -0.009 0.000 1.133 249 W HN 0.498 nan 8.180 nan 0.000 0.521 250 A N 0.389 123.305 122.820 0.159 0.000 1.898 250 A HA -0.157 4.163 4.320 -0.000 0.000 0.216 250 A C 1.902 179.515 177.584 0.049 0.000 1.181 250 A CA 1.558 53.641 52.037 0.077 0.000 0.620 250 A CB -0.868 18.144 19.000 0.020 0.000 0.819 250 A HN 0.253 nan 8.150 nan 0.000 0.442 251 I N 0.313 120.898 120.570 0.025 0.000 2.286 251 I HA -0.115 4.055 4.170 -0.000 0.000 0.248 251 I C 2.230 178.357 176.117 0.016 0.000 1.115 251 I CA 1.581 62.882 61.300 0.001 0.000 1.392 251 I CB -0.611 37.375 38.000 -0.024 0.000 1.065 251 I HN 0.206 nan 8.210 nan 0.000 0.418 252 G N 0.286 109.111 108.800 0.041 0.000 2.402 252 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.216 252 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.216 252 G C 1.685 176.628 174.900 0.071 0.000 1.162 252 G CA 0.886 46.021 45.100 0.058 0.000 0.777 252 G HN 0.448 nan 8.290 nan 0.000 0.539 253 L N 0.718 121.995 121.223 0.091 0.000 2.141 253 L HA -0.033 4.307 4.340 -0.000 0.000 0.209 253 L C 3.099 180.001 176.870 0.053 0.000 1.094 253 L CA 1.184 56.070 54.840 0.075 0.000 0.763 253 L CB -0.187 41.919 42.059 0.079 0.000 0.908 253 L HN 0.381 nan 8.230 nan 0.000 0.437 254 S N -0.636 115.088 115.700 0.040 0.000 2.371 254 S HA -0.108 4.362 4.470 -0.000 0.000 0.224 254 S C 1.929 176.534 174.600 0.008 0.000 1.029 254 S CA 0.960 59.177 58.200 0.028 0.000 0.978 254 S CB -0.040 63.168 63.200 0.013 0.000 0.833 254 S HN 0.164 nan 8.310 nan 0.000 0.466 255 V N 1.991 121.907 119.914 0.003 0.000 2.515 255 V HA -0.010 4.110 4.120 -0.000 0.000 0.250 255 V C 2.826 178.917 176.094 -0.005 0.000 1.058 255 V CA 1.576 63.871 62.300 -0.009 0.000 1.064 255 V CB -1.055 30.766 31.823 -0.004 0.000 0.675 255 V HN 0.619 nan 8.190 nan 0.000 0.461 256 A N -0.047 122.783 122.820 0.015 0.000 2.016 256 A HA -0.208 4.112 4.320 -0.000 0.000 0.217 256 A C 1.992 179.585 177.584 0.015 0.000 1.162 256 A CA 1.675 53.724 52.037 0.020 0.000 0.662 256 A CB -0.485 18.537 19.000 0.038 0.000 0.812 256 A HN 0.603 nan 8.150 nan 0.000 0.450 257 D N 0.087 120.498 120.400 0.019 0.000 2.117 257 D HA -0.125 4.515 4.640 -0.000 0.000 0.197 257 D C 1.776 178.043 176.300 -0.054 0.000 0.987 257 D CA 1.239 55.257 54.000 0.030 0.000 0.829 257 D CB -0.199 40.649 40.800 0.080 0.000 0.961 257 D HN 0.413 nan 8.370 nan 0.000 0.460 258 L N -0.007 121.135 121.223 -0.135 0.000 2.093 258 L HA -0.038 4.302 4.340 -0.000 0.000 0.208 258 L C 2.647 179.442 176.870 -0.126 0.000 1.085 258 L CA 0.984 55.666 54.840 -0.263 0.000 0.755 258 L CB -0.587 41.354 42.059 -0.197 0.000 0.904 258 L HN 0.092 nan 8.230 nan 0.000 0.435 259 A N -0.054 122.734 122.820 -0.055 0.000 1.902 259 A HA -0.265 4.055 4.320 -0.000 0.000 0.217 259 A C 2.272 179.853 177.584 -0.005 0.000 1.181 259 A CA 1.873 53.900 52.037 -0.017 0.000 0.623 259 A CB -0.528 18.472 19.000 0.000 0.000 0.818 259 A HN 0.465 nan 8.150 nan 0.000 0.443 260 E N 0.075 120.276 120.200 0.002 0.000 2.058 260 E HA -0.177 4.173 4.350 -0.000 0.000 0.194 260 E C 2.145 178.764 176.600 0.033 0.000 0.997 260 E CA 1.593 58.008 56.400 0.024 0.000 0.801 260 E CB -0.090 29.635 29.700 0.041 0.000 0.746 260 E HN 0.605 nan 8.360 nan 0.000 0.450 261 S N 0.477 116.195 115.700 0.031 0.000 2.383 261 S HA -0.127 4.343 4.470 -0.000 0.000 0.227 261 S C 1.987 176.611 174.600 0.040 0.000 1.026 261 S CA 1.021 59.260 58.200 0.065 0.000 0.981 261 S CB -0.214 63.058 63.200 0.119 0.000 0.818 261 S HN 0.280 nan 8.310 nan 0.000 0.472 262 I N 1.540 122.117 120.570 0.012 0.000 2.133 262 I HA -0.169 4.001 4.170 -0.000 0.000 0.238 262 I C 2.406 178.537 176.117 0.023 0.000 1.074 262 I CA 1.095 62.406 61.300 0.019 0.000 1.342 262 I CB -0.351 37.654 38.000 0.010 0.000 1.053 262 I HN 0.261 nan 8.210 nan 0.000 0.404 263 M N 0.279 119.892 119.600 0.021 0.000 2.296 263 M HA -0.156 4.324 4.480 -0.000 0.000 0.265 263 M C 1.694 178.009 176.300 0.025 0.000 1.064 263 M CA 1.657 56.971 55.300 0.022 0.000 1.109 263 M CB -0.945 31.668 32.600 0.021 0.000 1.396 263 M HN 0.174 nan 8.290 nan 0.000 0.430 264 K N -0.030 120.388 120.400 0.030 0.000 2.387 264 K HA 0.060 4.380 4.320 -0.000 0.000 0.198 264 K C 0.232 176.853 176.600 0.035 0.000 1.022 264 K CA -0.205 56.102 56.287 0.032 0.000 1.128 264 K CB 0.012 32.534 32.500 0.037 0.000 0.853 264 K HN 0.162 nan 8.250 nan 0.000 0.523 265 N N 1.311 120.033 118.700 0.035 0.000 2.727 265 N HA -0.203 4.537 4.740 -0.000 0.000 0.249 265 N C 0.188 175.724 175.510 0.044 0.000 1.048 265 N CA 0.297 53.369 53.050 0.036 0.000 0.714 265 N CB -1.213 37.291 38.487 0.028 0.000 0.959 265 N HN 0.258 nan 8.380 nan 0.000 0.544 266 L N -0.226 121.032 121.223 0.058 0.000 2.109 266 L HA 0.017 4.357 4.340 -0.000 0.000 0.207 266 L C 1.178 178.090 176.870 0.070 0.000 1.086 266 L CA 1.024 55.904 54.840 0.067 0.000 0.760 266 L CB -0.217 41.895 42.059 0.088 0.000 0.910 266 L HN 0.384 nan 8.230 nan 0.000 0.437 267 R N 0.288 120.837 120.500 0.081 0.000 3.423 267 R HA -0.133 4.207 4.340 -0.000 0.000 0.271 267 R C -0.014 176.340 176.300 0.089 0.000 1.093 267 R CA 0.297 56.444 56.100 0.078 0.000 0.730 267 R CB -1.574 28.756 30.300 0.051 0.000 1.190 267 R HN 0.409 nan 8.270 nan 0.000 0.437 268 R N -0.018 120.563 120.500 0.134 0.000 2.553 268 R HA 0.544 4.884 4.340 -0.000 0.000 0.263 268 R C 0.158 176.528 176.300 0.116 0.000 1.066 268 R CA -0.672 55.490 56.100 0.103 0.000 1.135 268 R CB 1.251 31.625 30.300 0.124 0.000 1.148 268 R HN -0.091 nan 8.270 nan 0.000 0.558 269 V N 2.411 122.320 119.914 -0.009 0.000 2.417 269 V HA 0.327 4.447 4.120 -0.000 0.000 0.291 269 V C -0.313 175.774 176.094 -0.011 0.000 1.024 269 V CA -0.509 61.837 62.300 0.075 0.000 0.861 269 V CB 1.348 33.232 31.823 0.102 0.000 0.985 269 V HN 0.662 nan 8.190 nan 0.000 0.436 270 H N 4.741 123.970 119.070 0.265 0.000 2.806 270 H HA 0.363 4.919 4.556 0.000 0.000 0.367 270 H C -2.699 172.813 175.328 0.307 0.000 1.136 270 H CA -1.987 54.222 56.048 0.269 0.000 1.178 270 H CB 2.845 32.693 29.762 0.144 0.000 1.718 270 H HN 0.331 nan 8.280 nan 0.000 0.540 271 P HA 0.031 nan 4.420 nan 0.000 0.268 271 P C -0.244 177.178 177.300 0.204 0.000 1.541 271 P CA -0.119 63.185 63.100 0.339 0.000 1.093 271 P CB -0.019 31.884 31.700 0.338 0.000 1.551 272 V N 0.293 120.307 119.914 0.167 0.000 3.046 272 V HA 0.601 4.721 4.120 -0.000 0.000 0.316 272 V C 0.118 176.278 176.094 0.111 0.000 1.104 272 V CA -1.203 61.170 62.300 0.121 0.000 1.006 272 V CB 1.740 33.629 31.823 0.110 0.000 1.058 272 V HN 0.211 nan 8.190 nan 0.000 0.440 273 S N 1.625 117.401 115.700 0.127 0.000 2.465 273 S HA 0.500 4.970 4.470 -0.000 0.000 0.280 273 S C 0.053 174.806 174.600 0.255 0.000 1.232 273 S CA -0.017 58.295 58.200 0.186 0.000 1.066 273 S CB 0.413 63.747 63.200 0.222 0.000 0.929 273 S HN 1.101 nan 8.310 nan 0.000 0.494 274 T N 2.331 116.961 114.554 0.127 0.000 2.812 274 T HA 0.465 4.815 4.350 -0.000 0.000 0.294 274 T C -0.750 173.558 174.700 -0.654 0.000 1.159 274 T CA -0.837 61.214 62.100 -0.082 0.000 1.008 274 T CB 1.045 69.875 68.868 -0.063 0.000 1.289 274 T HN 0.585 nan 8.240 nan 0.000 0.514 275 M N 3.364 122.280 119.600 -1.141 0.000 2.194 275 M HA 0.294 4.774 4.480 -0.000 0.000 0.347 275 M C 0.674 176.652 176.300 -0.537 0.000 1.439 275 M CA -0.021 54.530 55.300 -1.248 0.000 1.131 275 M CB 0.146 31.995 32.600 -1.252 0.000 1.733 275 M HN 0.649 nan 8.290 nan 0.000 0.467 276 I N 2.302 122.655 120.570 -0.363 0.000 3.914 276 I HA 0.226 4.396 4.170 -0.000 0.000 0.333 276 I C 0.516 176.568 176.117 -0.108 0.000 1.449 276 I CA -0.599 60.606 61.300 -0.159 0.000 1.135 276 I CB -0.175 37.780 38.000 -0.075 0.000 1.073 276 I HN 0.497 nan 8.210 nan 0.000 0.401 277 K N 2.003 122.301 120.400 -0.170 0.000 2.401 277 K HA 0.342 4.662 4.320 -0.000 0.000 0.278 277 K C 0.915 177.454 176.600 -0.101 0.000 1.018 277 K CA 0.668 56.874 56.287 -0.135 0.000 0.981 277 K CB 0.479 32.883 32.500 -0.162 0.000 0.933 277 K HN 0.436 nan 8.250 nan 0.000 0.477 278 G N 2.183 110.935 108.800 -0.080 0.000 2.136 278 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.242 278 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.242 278 G C -0.128 174.726 174.900 -0.077 0.000 0.989 278 G CA 0.242 45.298 45.100 -0.073 0.000 0.682 278 G HN 0.549 nan 8.290 nan 0.000 0.522 279 L N -1.433 119.757 121.223 -0.055 0.000 3.211 279 L HA 0.581 4.921 4.340 -0.000 0.000 0.175 279 L C 1.328 178.098 176.870 -0.167 0.000 1.378 279 L CA 0.381 55.163 54.840 -0.097 0.000 0.987 279 L CB -0.267 41.818 42.059 0.042 0.000 1.457 279 L HN 0.084 nan 8.230 nan 0.000 0.628 280 Y N 1.622 121.878 120.300 -0.072 0.000 3.040 280 Y HA 0.442 4.992 4.550 0.000 0.000 0.392 280 Y C 1.175 177.042 175.900 -0.054 0.000 1.105 280 Y CA -0.104 57.960 58.100 -0.060 0.000 1.950 280 Y CB -0.823 37.603 38.460 -0.057 0.000 2.014 280 Y HN 0.440 nan 8.280 nan 0.000 0.433 281 G N 1.285 110.089 108.800 0.007 0.000 2.333 281 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.296 281 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.296 281 G C -0.398 174.501 174.900 -0.001 0.000 1.059 281 G CA 0.028 45.125 45.100 -0.006 0.000 1.050 281 G HN 0.500 nan 8.290 nan 0.000 0.508 282 I N -1.614 118.947 120.570 -0.014 0.000 2.686 282 I HA 0.655 4.825 4.170 -0.000 0.000 0.295 282 I C 0.532 176.599 176.117 -0.084 0.000 1.114 282 I CA -1.081 60.194 61.300 -0.041 0.000 1.038 282 I CB 2.053 40.042 38.000 -0.018 0.000 1.238 282 I HN 0.025 nan 8.210 nan 0.000 0.420 283 K N 2.293 122.615 120.400 -0.130 0.000 2.502 283 K HA 0.249 4.569 4.320 -0.000 0.000 0.211 283 K C -0.586 175.862 176.600 -0.253 0.000 1.259 283 K CA -0.084 56.110 56.287 -0.156 0.000 0.983 283 K CB 0.481 32.906 32.500 -0.125 0.000 1.054 283 K HN 0.459 nan 8.250 nan 0.000 0.572 284 D N 1.642 121.810 120.400 -0.386 0.000 2.341 284 D HA 0.007 4.647 4.640 -0.000 0.000 0.245 284 D C -0.457 175.544 176.300 -0.498 0.000 1.106 284 D CA 0.047 53.617 54.000 -0.717 0.000 0.905 284 D CB 0.939 40.959 40.800 -1.299 0.000 1.202 284 D HN -0.034 nan 8.370 nan 0.000 0.426 285 D N 1.003 121.115 120.400 -0.480 0.000 2.738 285 D HA 0.049 4.689 4.640 -0.000 0.000 0.226 285 D C -0.345 175.976 176.300 0.035 0.000 1.070 285 D CA 0.285 54.248 54.000 -0.062 0.000 1.153 285 D CB -0.201 40.810 40.800 0.353 0.000 1.141 285 D HN -0.015 nan 8.370 nan 0.000 0.459 286 V N 1.161 121.044 119.914 -0.052 0.000 2.612 286 V HA 0.389 4.509 4.120 -0.000 0.000 0.301 286 V C 0.055 176.198 176.094 0.081 0.000 1.046 286 V CA -0.682 61.666 62.300 0.080 0.000 0.946 286 V CB 1.502 33.354 31.823 0.048 0.000 1.003 286 V HN 0.118 nan 8.190 nan 0.000 0.459 287 F N 5.689 125.647 119.950 0.014 0.000 2.444 287 F HA 0.733 5.260 4.527 0.000 0.000 0.342 287 F C -0.210 175.600 175.800 0.015 0.000 1.121 287 F CA -0.658 57.350 58.000 0.014 0.000 0.997 287 F CB 1.607 40.649 39.000 0.069 0.000 1.130 287 F HN 0.314 nan 8.300 nan 0.000 0.454 288 L N -0.129 121.156 121.223 0.103 0.000 2.491 288 L HA 0.630 4.970 4.340 -0.000 0.000 0.254 288 L C -0.496 176.396 176.870 0.038 0.000 1.048 288 L CA -1.097 53.790 54.840 0.077 0.000 0.855 288 L CB 1.160 43.237 42.059 0.031 0.000 1.466 288 L HN 0.175 nan 8.230 nan 0.000 0.409 289 S N 0.080 115.806 115.700 0.043 0.000 2.505 289 S HA 0.717 5.187 4.470 -0.000 0.000 0.276 289 S C -0.342 174.255 174.600 -0.005 0.000 1.274 289 S CA -0.252 57.975 58.200 0.046 0.000 1.053 289 S CB 0.457 63.703 63.200 0.076 0.000 0.919 289 S HN 0.490 nan 8.310 nan 0.000 0.490 290 V N 6.323 126.242 119.914 0.009 0.000 3.049 290 V HA 0.421 4.541 4.120 -0.000 0.000 0.309 290 V C -2.506 173.607 176.094 0.033 0.000 1.148 290 V CA -2.240 60.047 62.300 -0.022 0.000 0.990 290 V CB 2.543 34.340 31.823 -0.043 0.000 1.039 290 V HN 0.560 nan 8.190 nan 0.000 0.430 291 P HA 0.225 nan 4.420 nan 0.000 0.266 291 P C -1.075 176.235 177.300 0.015 0.000 1.215 291 P CA 0.066 63.161 63.100 -0.008 0.000 0.763 291 P CB 0.134 31.610 31.700 -0.374 0.000 0.806 292 C N 4.561 123.920 119.300 0.098 0.000 2.561 292 C HA 0.476 4.936 4.460 -0.000 0.000 0.319 292 C C 0.485 175.541 174.990 0.110 0.000 1.198 292 C CA -0.676 58.391 59.018 0.082 0.000 1.665 292 C CB 1.109 28.901 27.740 0.088 0.000 2.258 292 C HN 0.496 nan 8.230 nan 0.000 0.493 293 I N 3.076 123.690 120.570 0.074 0.000 2.322 293 I HA 0.183 4.353 4.170 -0.000 0.000 0.292 293 I C -0.384 175.792 176.117 0.099 0.000 1.060 293 I CA 0.017 61.369 61.300 0.086 0.000 1.309 293 I CB 0.359 38.389 38.000 0.049 0.000 1.415 293 I HN 0.352 nan 8.210 nan 0.000 0.492 294 L N 6.697 128.007 121.223 0.145 0.000 2.289 294 L HA 0.785 5.125 4.340 -0.000 0.000 0.285 294 L C 0.377 177.300 176.870 0.088 0.000 1.049 294 L CA 0.403 55.312 54.840 0.115 0.000 0.804 294 L CB 1.337 43.474 42.059 0.130 0.000 1.195 294 L HN 0.694 nan 8.230 nan 0.000 0.428 295 G N 2.136 110.971 108.800 0.059 0.000 2.664 295 G HA2 0.191 4.151 3.960 -0.000 0.000 0.303 295 G HA3 0.191 4.151 3.960 -0.000 0.000 0.303 295 G C -0.286 174.635 174.900 0.035 0.000 1.243 295 G CA 0.221 45.349 45.100 0.047 0.000 0.826 295 G HN 0.552 nan 8.290 nan 0.000 0.498 296 Q N -0.887 118.930 119.800 0.028 0.000 2.437 296 Q HA 0.055 4.395 4.340 -0.000 0.000 0.210 296 Q C 0.681 176.690 176.000 0.015 0.000 0.972 296 Q CA 1.681 57.497 55.803 0.021 0.000 0.903 296 Q CB -0.198 28.550 28.738 0.017 0.000 0.967 296 Q HN 0.471 nan 8.270 nan 0.000 0.486 297 N N 0.112 118.822 118.700 0.017 0.000 2.234 297 N HA 0.271 5.011 4.740 -0.000 0.000 0.227 297 N C 0.157 175.682 175.510 0.024 0.000 1.151 297 N CA 0.126 53.182 53.050 0.011 0.000 0.865 297 N CB 1.411 39.902 38.487 0.008 0.000 1.066 297 N HN 0.442 nan 8.380 nan 0.000 0.515 298 G N 1.644 110.465 108.800 0.034 0.000 2.514 298 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.265 298 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.265 298 G C -0.286 174.645 174.900 0.052 0.000 1.150 298 G CA -0.521 44.609 45.100 0.050 0.000 0.959 298 G HN 0.159 nan 8.290 nan 0.000 0.556 299 I N 2.630 123.235 120.570 0.057 0.000 2.291 299 I HA 0.325 4.495 4.170 -0.000 0.000 0.292 299 I C 1.595 177.732 176.117 0.033 0.000 1.064 299 I CA 0.556 61.885 61.300 0.049 0.000 1.269 299 I CB 1.414 39.442 38.000 0.047 0.000 1.418 299 I HN 0.646 nan 8.210 nan 0.000 0.485 300 S N 3.233 118.951 115.700 0.030 0.000 2.503 300 S HA 0.217 4.687 4.470 -0.000 0.000 0.215 300 S C 0.422 175.028 174.600 0.010 0.000 1.003 300 S CA -0.110 58.101 58.200 0.019 0.000 0.910 300 S CB 0.328 63.540 63.200 0.020 0.000 0.790 300 S HN 0.575 nan 8.310 nan 0.000 0.514 301 D N -0.181 120.226 120.400 0.012 0.000 2.615 301 D HA 0.510 5.150 4.640 -0.000 0.000 0.267 301 D C -1.713 174.587 176.300 0.000 0.000 1.236 301 D CA -0.516 53.484 54.000 0.001 0.000 0.839 301 D CB 2.346 43.147 40.800 0.002 0.000 1.380 301 D HN 0.198 nan 8.370 nan 0.000 0.433 302 L N 0.454 121.669 121.223 -0.015 0.000 2.466 302 L HA 0.502 4.842 4.340 -0.000 0.000 0.258 302 L C -1.790 175.058 176.870 -0.035 0.000 0.973 302 L CA -0.618 54.212 54.840 -0.017 0.000 0.826 302 L CB 2.130 44.178 42.059 -0.019 0.000 1.372 302 L HN 0.163 nan 8.230 nan 0.000 0.409 303 V N 3.124 123.009 119.914 -0.049 0.000 2.398 303 V HA 0.355 4.475 4.120 -0.000 0.000 0.286 303 V C -0.309 175.751 176.094 -0.056 0.000 1.026 303 V CA -0.756 61.495 62.300 -0.082 0.000 0.868 303 V CB 1.483 33.213 31.823 -0.154 0.000 0.982 303 V HN 0.645 nan 8.190 nan 0.000 0.443 304 K N 3.737 124.095 120.400 -0.070 0.000 2.142 304 K HA 0.250 4.570 4.320 -0.000 0.000 0.250 304 K C 0.438 177.007 176.600 -0.052 0.000 1.148 304 K CA -0.322 55.924 56.287 -0.069 0.000 1.040 304 K CB 0.729 33.132 32.500 -0.162 0.000 1.569 304 K HN 0.469 nan 8.250 nan 0.000 0.361 305 V N 2.446 122.359 119.914 -0.002 0.000 3.519 305 V HA -0.220 3.900 4.120 -0.000 0.000 0.272 305 V C 1.148 177.235 176.094 -0.012 0.000 1.238 305 V CA 1.395 63.651 62.300 -0.075 0.000 1.194 305 V CB -2.400 29.336 31.823 -0.146 0.000 0.923 305 V HN 1.177 nan 8.190 nan 0.000 0.517 306 T N -2.988 111.574 114.554 0.013 0.000 12.568 306 T HA -0.330 4.020 4.350 -0.000 0.000 0.520 306 T C 0.368 175.161 174.700 0.155 0.000 1.354 306 T CA 0.726 62.841 62.100 0.025 0.000 2.810 306 T CB -0.731 68.138 68.868 0.001 0.000 2.662 306 T HN 0.441 nan 8.240 nan 0.000 0.255 307 L N -1.253 120.033 121.223 0.104 0.000 1.090 307 L HA 0.076 4.416 4.340 -0.000 0.000 0.503 307 L C 0.774 177.687 176.870 0.071 0.000 0.793 307 L CA 0.578 55.484 54.840 0.112 0.000 1.914 307 L CB -1.254 40.963 42.059 0.262 0.000 1.309 307 L HN 1.287 nan 8.230 nan 0.000 0.396 308 T N 1.357 115.946 114.554 0.058 0.000 2.928 308 T HA 0.338 4.688 4.350 -0.000 0.000 0.305 308 T C 0.321 175.048 174.700 0.045 0.000 1.035 308 T CA 1.452 63.578 62.100 0.044 0.000 1.145 308 T CB 0.248 69.135 68.868 0.031 0.000 0.963 308 T HN 0.714 nan 8.240 nan 0.000 0.545 309 S N 3.192 118.919 115.700 0.046 0.000 2.654 309 S HA 0.141 4.611 4.470 -0.000 0.000 0.319 309 S C -1.739 172.884 174.600 0.039 0.000 0.523 309 S CA -0.979 57.244 58.200 0.039 0.000 0.618 309 S CB -0.509 62.712 63.200 0.036 0.000 0.948 309 S HN 0.729 nan 8.310 nan 0.000 0.604 310 E N 2.607 122.831 120.200 0.041 0.000 2.290 310 E HA 0.722 5.072 4.350 -0.000 0.000 0.274 310 E C 0.350 176.975 176.600 0.040 0.000 0.889 310 E CA -0.581 55.841 56.400 0.036 0.000 0.760 310 E CB 1.366 31.083 29.700 0.030 0.000 1.206 310 E HN 0.570 nan 8.360 nan 0.000 0.419 311 E N 1.223 121.440 120.200 0.029 0.000 3.414 311 E HA -0.358 3.992 4.350 -0.000 0.000 0.386 311 E C 1.198 177.795 176.600 -0.005 0.000 1.447 311 E CA 1.479 57.881 56.400 0.003 0.000 1.430 311 E CB -0.754 28.961 29.700 0.025 0.000 1.533 311 E HN 0.649 nan 8.360 nan 0.000 0.423 312 E N 1.275 121.486 120.200 0.018 0.000 2.339 312 E HA -0.207 4.143 4.350 -0.000 0.000 0.201 312 E C 1.664 178.278 176.600 0.024 0.000 1.015 312 E CA 1.471 57.893 56.400 0.036 0.000 0.841 312 E CB -0.176 29.558 29.700 0.056 0.000 0.754 312 E HN 0.405 nan 8.360 nan 0.000 0.508 313 A N 0.513 123.343 122.820 0.017 0.000 1.843 313 A HA -0.040 4.280 4.320 -0.000 0.000 0.213 313 A C 2.103 179.691 177.584 0.006 0.000 1.239 313 A CA 0.918 52.964 52.037 0.016 0.000 0.606 313 A CB -0.494 18.518 19.000 0.021 0.000 0.903 313 A HN 0.127 nan 8.150 nan 0.000 0.455 314 R N -1.172 119.330 120.500 0.003 0.000 2.270 314 R HA -0.290 4.050 4.340 -0.000 0.000 0.260 314 R C 1.957 178.249 176.300 -0.013 0.000 1.127 314 R CA 1.980 58.079 56.100 -0.002 0.000 0.969 314 R CB -0.938 29.353 30.300 -0.014 0.000 0.918 314 R HN 0.457 nan 8.270 nan 0.000 0.455 315 L N 1.438 122.639 121.223 -0.038 0.000 1.951 315 L HA -0.282 4.058 4.340 -0.000 0.000 0.222 315 L C 2.088 178.942 176.870 -0.026 0.000 1.078 315 L CA 1.975 56.779 54.840 -0.061 0.000 0.778 315 L CB -0.535 41.460 42.059 -0.108 0.000 0.893 315 L HN 0.118 nan 8.230 nan 0.000 0.436 316 K N -0.737 119.658 120.400 -0.008 0.000 2.103 316 K HA -0.257 4.063 4.320 -0.000 0.000 0.207 316 K C 2.177 178.789 176.600 0.021 0.000 1.048 316 K CA 1.552 57.845 56.287 0.009 0.000 0.930 316 K CB -0.249 32.261 32.500 0.016 0.000 0.716 316 K HN 0.337 nan 8.250 nan 0.000 0.444 317 K N 1.080 121.492 120.400 0.020 0.000 2.044 317 K HA -0.181 4.139 4.320 -0.000 0.000 0.210 317 K C 2.281 178.901 176.600 0.034 0.000 1.049 317 K CA 2.162 58.466 56.287 0.028 0.000 0.927 317 K CB -0.035 32.480 32.500 0.025 0.000 0.713 317 K HN 0.188 nan 8.250 nan 0.000 0.443 318 S N 0.093 115.810 115.700 0.028 0.000 2.387 318 S HA -0.040 4.430 4.470 -0.000 0.000 0.226 318 S C 2.177 176.806 174.600 0.050 0.000 1.026 318 S CA 0.756 58.977 58.200 0.035 0.000 0.972 318 S CB -0.228 62.988 63.200 0.027 0.000 0.814 318 S HN 0.393 nan 8.310 nan 0.000 0.477 319 A N 2.744 125.590 122.820 0.044 0.000 1.858 319 A HA -0.131 4.189 4.320 -0.000 0.000 0.216 319 A C 1.972 179.623 177.584 0.112 0.000 1.190 319 A CA 1.767 53.841 52.037 0.062 0.000 0.617 319 A CB -0.980 18.036 19.000 0.026 0.000 0.827 319 A HN 0.450 nan 8.150 nan 0.000 0.443 320 D N -0.670 119.786 120.400 0.095 0.000 2.144 320 D HA -0.081 4.559 4.640 -0.000 0.000 0.199 320 D C 2.040 178.424 176.300 0.140 0.000 0.984 320 D CA 1.746 55.827 54.000 0.134 0.000 0.834 320 D CB -0.671 40.183 40.800 0.090 0.000 0.955 320 D HN 0.407 nan 8.370 nan 0.000 0.465 321 T N 1.240 115.848 114.554 0.090 0.000 2.643 321 T HA -0.127 4.223 4.350 -0.000 0.000 0.264 321 T C 1.941 176.678 174.700 0.063 0.000 1.045 321 T CA 0.491 62.629 62.100 0.063 0.000 1.155 321 T CB -0.356 68.538 68.868 0.044 0.000 0.863 321 T HN -0.009 nan 8.240 nan 0.000 0.420 322 L N 0.618 121.888 121.223 0.078 0.000 2.021 322 L HA -0.106 4.234 4.340 -0.000 0.000 0.215 322 L C 2.134 179.052 176.870 0.079 0.000 1.074 322 L CA 1.685 56.568 54.840 0.072 0.000 0.760 322 L CB -1.092 41.023 42.059 0.094 0.000 0.889 322 L HN 0.541 nan 8.230 nan 0.000 0.433 323 W N 0.140 121.415 121.300 -0.042 0.000 2.363 323 W HA -0.167 4.493 4.660 0.000 0.000 0.296 323 W C 2.007 178.512 176.519 -0.024 0.000 1.212 323 W CA 1.301 58.611 57.345 -0.057 0.000 1.260 323 W CB -0.353 29.083 29.460 -0.041 0.000 1.131 323 W HN 0.293 nan 8.180 nan 0.000 0.530 324 G N 1.426 110.169 108.800 -0.095 0.000 2.446 324 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.217 324 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.217 324 G C 1.514 176.268 174.900 -0.244 0.000 1.168 324 G CA 1.500 46.492 45.100 -0.180 0.000 0.771 324 G HN 0.315 nan 8.290 nan 0.000 0.551 325 I N 0.178 120.652 120.570 -0.159 0.000 2.226 325 I HA -0.205 3.965 4.170 -0.000 0.000 0.245 325 I C 3.024 179.034 176.117 -0.179 0.000 1.100 325 I CA 1.193 62.417 61.300 -0.126 0.000 1.374 325 I CB -0.253 37.708 38.000 -0.064 0.000 1.057 325 I HN 0.224 nan 8.210 nan 0.000 0.413 326 Q N 0.620 120.246 119.800 -0.289 0.000 2.124 326 Q HA -0.249 4.091 4.340 -0.000 0.000 0.202 326 Q C 2.184 177.938 176.000 -0.411 0.000 0.977 326 Q CA 1.337 56.960 55.803 -0.300 0.000 0.850 326 Q CB -0.204 28.235 28.738 -0.499 0.000 0.901 326 Q HN 0.370 nan 8.270 nan 0.000 0.429 327 K N 0.806 120.761 120.400 -0.741 0.000 2.281 327 K HA -0.197 4.123 4.320 -0.000 0.000 0.203 327 K C 0.905 177.360 176.600 -0.243 0.000 1.046 327 K CA 1.183 57.115 56.287 -0.592 0.000 0.938 327 K CB 0.227 32.367 32.500 -0.599 0.000 0.737 327 K HN 0.213 nan 8.250 nan 0.000 0.458 328 E N 0.283 120.385 120.200 -0.164 0.000 2.489 328 E HA 0.025 4.375 4.350 -0.000 0.000 0.204 328 E C -0.196 176.403 176.600 -0.001 0.000 1.006 328 E CA -0.226 56.131 56.400 -0.072 0.000 0.936 328 E CB 0.287 29.951 29.700 -0.061 0.000 1.002 328 E HN 0.102 nan 8.360 nan 0.000 0.488 329 L N 2.993 124.252 121.223 0.061 0.000 2.660 329 L HA -0.082 4.258 4.340 -0.000 0.000 0.272 329 L C 0.759 177.788 176.870 0.266 0.000 1.194 329 L CA 0.791 55.773 54.840 0.236 0.000 0.945 329 L CB 0.026 42.371 42.059 0.477 0.000 1.212 329 L HN -0.106 nan 8.230 nan 0.000 0.490 330 Q N 5.677 125.605 119.800 0.214 0.000 2.431 330 Q HA 0.322 4.662 4.340 -0.000 0.000 0.234 330 Q C -0.713 175.462 176.000 0.291 0.000 1.203 330 Q CA 0.129 56.024 55.803 0.153 0.000 0.902 330 Q CB 0.056 28.846 28.738 0.086 0.000 1.455 330 Q HN 0.509 nan 8.270 nan 0.000 0.515 331 F N 0.000 119.946 119.950 -0.007 0.000 2.286 331 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 331 F CA 0.000 57.994 58.000 -0.011 0.000 1.383 331 F CB 0.000 38.992 39.000 -0.013 0.000 1.145 331 F HN 0.000 nan 8.300 nan 0.000 0.574