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_A DATA FIRST_RESID 1 DATA SEQUENCE ATLKDQLIYN LLKEEQTPQN KITVVGVGAV GMACAISILM KDLADELALV DATA SEQUENCE DVIEDKLKGE MMDLQHGSLF LRTPKIVSGK DYNVTANSKL VIITAGARQQ DATA SEQUENCE EGESRLNLVQ RNVNIFKFII PNVVKYSPNC KLLIVSNPVD ILTYVAWKIS DATA SEQUENCE GFPKNRVIGS GCNLDSARFR YLMGERLGVH PLSCHGWVLG EHGDSSVPVW DATA SEQUENCE SGMNVAGVSL KTLHPDLGTD KDKEQWKEVH KQVVESAYEV IKLKGYTSWA DATA SEQUENCE IGLSVADLAE SIMKNLRRVH PVSTMIKGLY GIKDDVFLSV PCILGQNGIS DATA SEQUENCE DLVKVTLTSE EEARLKKSAD TLWGIQKELQ F VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.589 177.584 0.008 0.000 1.274 1 A CA 0.000 52.042 52.037 0.009 0.000 0.836 1 A CB 0.000 19.008 19.000 0.014 0.000 0.831 2 T N -0.507 114.050 114.554 0.006 0.000 2.937 2 T HA 0.296 4.646 4.350 0.000 0.000 0.316 2 T C 1.228 175.932 174.700 0.006 0.000 1.079 2 T CA 0.496 62.599 62.100 0.004 0.000 1.131 2 T CB 0.283 69.151 68.868 0.001 0.000 1.000 2 T HN 1.734 nan 8.240 nan 0.000 0.549 3 L N 1.725 122.950 121.223 0.004 0.000 2.043 3 L HA -0.068 4.272 4.340 0.000 0.000 0.212 3 L C 2.560 179.434 176.870 0.007 0.000 1.075 3 L CA 2.134 56.977 54.840 0.005 0.000 0.752 3 L CB -1.258 40.802 42.059 0.002 0.000 0.891 3 L HN 0.985 nan 8.230 nan 0.000 0.432 4 K N -0.722 119.680 120.400 0.004 0.000 1.991 4 K HA -0.217 4.103 4.320 0.000 0.000 0.212 4 K C 1.755 178.361 176.600 0.009 0.000 1.049 4 K CA 2.044 58.333 56.287 0.003 0.000 0.932 4 K CB -0.282 32.216 32.500 -0.003 0.000 0.717 4 K HN 0.365 nan 8.250 nan 0.000 0.441 5 D N 0.579 120.985 120.400 0.010 0.000 2.218 5 D HA -0.140 4.500 4.640 0.000 0.000 0.204 5 D C 1.918 178.240 176.300 0.036 0.000 0.976 5 D CA 1.116 55.128 54.000 0.020 0.000 0.853 5 D CB -0.007 40.803 40.800 0.016 0.000 0.939 5 D HN 0.491 nan 8.370 nan 0.000 0.481 6 Q N -0.301 119.516 119.800 0.027 0.000 2.311 6 Q HA -0.007 4.333 4.340 0.000 0.000 0.203 6 Q C 2.016 178.035 176.000 0.032 0.000 0.954 6 Q CA 0.376 56.197 55.803 0.030 0.000 0.885 6 Q CB 0.188 28.937 28.738 0.019 0.000 0.963 6 Q HN 0.194 nan 8.270 nan 0.000 0.471 7 L N -0.189 121.051 121.223 0.028 0.000 2.298 7 L HA 0.241 4.581 4.340 0.000 0.000 0.209 7 L C 0.197 177.092 176.870 0.040 0.000 1.084 7 L CA 0.989 55.845 54.840 0.027 0.000 0.816 7 L CB 0.696 42.765 42.059 0.016 0.000 0.967 7 L HN -0.018 nan 8.230 nan 0.000 0.460 8 I N -0.496 120.101 120.570 0.046 0.000 2.466 8 I HA 0.178 4.348 4.170 0.000 0.000 0.289 8 I C -1.407 174.762 176.117 0.087 0.000 1.026 8 I CA -0.812 60.522 61.300 0.057 0.000 1.078 8 I CB 1.678 39.690 38.000 0.021 0.000 1.249 8 I HN -0.093 nan 8.210 nan 0.000 0.429 9 Y N 7.700 127.998 120.300 -0.002 0.000 2.350 9 Y HA 0.299 4.849 4.550 0.000 0.000 0.340 9 Y C 0.020 175.919 175.900 -0.002 0.000 1.006 9 Y CA -0.396 57.703 58.100 -0.002 0.000 1.166 9 Y CB 0.722 39.181 38.460 -0.001 0.000 1.168 9 Y HN 0.553 nan 8.280 nan 0.000 0.502 10 N N 6.807 125.122 118.700 -0.641 0.000 2.455 10 N HA 0.096 4.836 4.740 0.000 0.000 0.280 10 N C -0.149 174.980 175.510 -0.634 0.000 1.055 10 N CA -0.323 52.448 53.050 -0.465 0.000 0.961 10 N CB 1.036 39.359 38.487 -0.273 0.000 1.121 10 N HN 0.785 nan 8.380 nan 0.000 0.476 11 L N 3.190 124.235 121.223 -0.297 0.000 2.200 11 L HA 0.127 4.467 4.340 0.000 0.000 0.200 11 L C 1.756 178.561 176.870 -0.108 0.000 1.072 11 L CA 0.890 55.637 54.840 -0.155 0.000 0.787 11 L CB -0.916 41.135 42.059 -0.013 0.000 0.957 11 L HN 0.584 nan 8.230 nan 0.000 0.459 12 L N -1.025 120.147 121.223 -0.085 0.000 2.814 12 L HA 0.152 4.492 4.340 0.000 0.000 0.183 12 L C 0.342 177.175 176.870 -0.062 0.000 1.362 12 L CA 0.338 55.144 54.840 -0.056 0.000 1.674 12 L CB -0.016 42.023 42.059 -0.034 0.000 1.673 12 L HN 0.164 nan 8.230 nan 0.000 0.869 13 K N -1.285 119.084 120.400 -0.052 0.000 5.100 13 K HA 0.056 4.376 4.320 0.000 0.000 0.676 13 K C -1.561 175.020 176.600 -0.033 0.000 0.951 13 K CA -0.801 55.459 56.287 -0.045 0.000 0.981 13 K CB -0.106 32.371 32.500 -0.037 0.000 1.889 13 K HN 0.064 nan 8.250 nan 0.000 0.903 14 E N 1.755 121.939 120.200 -0.027 0.000 1.892 14 E HA 0.092 4.442 4.350 0.000 0.000 0.271 14 E C -0.696 175.895 176.600 -0.015 0.000 1.146 14 E CA -0.216 56.172 56.400 -0.020 0.000 1.096 14 E CB 0.510 30.199 29.700 -0.019 0.000 1.155 14 E HN 0.359 nan 8.360 nan 0.000 0.458 15 E N 1.646 121.838 120.200 -0.013 0.000 2.392 15 E HA 0.008 4.358 4.350 0.000 0.000 0.259 15 E C 0.085 176.681 176.600 -0.007 0.000 1.108 15 E CA 0.161 56.556 56.400 -0.009 0.000 0.916 15 E CB 0.833 30.529 29.700 -0.008 0.000 0.989 15 E HN 0.503 nan 8.360 nan 0.000 0.432 16 Q N 0.473 120.271 119.800 -0.003 0.000 1.989 16 Q HA 0.126 4.466 4.340 0.000 0.000 0.215 16 Q C -0.908 175.092 176.000 0.001 0.000 0.809 16 Q CA -0.035 55.766 55.803 -0.003 0.000 1.024 16 Q CB 1.054 29.790 28.738 -0.004 0.000 1.236 16 Q HN 0.334 nan 8.270 nan 0.000 0.429 17 T N 2.752 117.307 114.554 0.002 0.000 2.723 17 T HA 0.308 4.658 4.350 0.000 0.000 0.297 17 T C -2.246 172.457 174.700 0.005 0.000 0.925 17 T CA -1.302 60.802 62.100 0.006 0.000 1.030 17 T CB 0.801 69.673 68.868 0.006 0.000 0.905 17 T HN 0.000 nan 8.240 nan 0.000 0.502 18 P HA 0.304 nan 4.420 nan 0.000 0.280 18 P C -0.117 177.188 177.300 0.008 0.000 1.244 18 P CA -0.457 62.646 63.100 0.006 0.000 0.784 18 P CB 1.509 33.212 31.700 0.005 0.000 0.913 19 Q N 1.719 121.523 119.800 0.008 0.000 2.391 19 Q HA 0.109 4.449 4.340 0.000 0.000 0.211 19 Q C -0.059 175.947 176.000 0.010 0.000 0.908 19 Q CA 1.068 56.877 55.803 0.008 0.000 0.920 19 Q CB 0.047 28.789 28.738 0.007 0.000 1.056 19 Q HN 0.534 nan 8.270 nan 0.000 0.523 20 N N 0.170 118.876 118.700 0.011 0.000 2.733 20 N HA 0.132 4.872 4.740 0.000 0.000 0.271 20 N C -1.438 174.080 175.510 0.013 0.000 1.720 20 N CA -0.254 52.803 53.050 0.013 0.000 0.803 20 N CB 1.007 39.502 38.487 0.013 0.000 1.208 20 N HN -0.090 nan 8.380 nan 0.000 0.498 21 K N 1.520 121.929 120.400 0.014 0.000 2.143 21 K HA 0.511 4.831 4.320 0.000 0.000 0.272 21 K C -0.875 175.735 176.600 0.016 0.000 1.001 21 K CA -0.333 55.962 56.287 0.013 0.000 0.915 21 K CB 0.994 33.501 32.500 0.013 0.000 1.047 21 K HN 0.186 nan 8.250 nan 0.000 0.458 22 I N 2.448 123.026 120.570 0.013 0.000 2.569 22 I HA 0.249 4.419 4.170 0.000 0.000 0.296 22 I C -0.452 175.670 176.117 0.008 0.000 1.028 22 I CA -0.895 60.413 61.300 0.014 0.000 1.082 22 I CB 2.436 40.444 38.000 0.013 0.000 1.264 22 I HN 0.612 nan 8.210 nan 0.000 0.429 23 T N 4.601 119.162 114.554 0.012 0.000 2.863 23 T HA 0.514 4.864 4.350 0.000 0.000 0.285 23 T C -0.635 174.063 174.700 -0.003 0.000 1.009 23 T CA -0.421 61.679 62.100 0.000 0.000 0.989 23 T CB 2.204 71.079 68.868 0.012 0.000 1.004 23 T HN 0.183 nan 8.240 nan 0.000 0.455 24 V N 3.780 123.682 119.914 -0.019 0.000 2.409 24 V HA 0.430 4.550 4.120 0.000 0.000 0.291 24 V C -0.277 175.797 176.094 -0.034 0.000 1.020 24 V CA -0.721 61.567 62.300 -0.020 0.000 0.848 24 V CB 1.743 33.552 31.823 -0.022 0.000 0.990 24 V HN 0.698 nan 8.190 nan 0.000 0.430 25 V N 4.049 123.950 119.914 -0.022 0.000 2.350 25 V HA 0.871 4.991 4.120 0.000 0.000 0.276 25 V C 0.594 176.677 176.094 -0.019 0.000 1.028 25 V CA 0.249 62.535 62.300 -0.023 0.000 0.860 25 V CB 0.846 32.678 31.823 0.015 0.000 0.990 25 V HN 1.260 nan 8.190 nan 0.000 0.453 26 G N 3.625 112.407 108.800 -0.030 0.000 3.445 26 G HA2 0.021 3.981 3.960 0.000 0.000 0.686 26 G HA3 0.021 3.981 3.960 0.000 0.000 0.686 26 G C -0.521 174.353 174.900 -0.044 0.000 1.113 26 G CA -0.394 44.691 45.100 -0.026 0.000 0.974 26 G HN 1.676 nan 8.290 nan 0.000 0.492 27 V N 1.774 121.656 119.914 -0.053 0.000 2.955 27 V HA 0.748 4.868 4.120 0.000 0.000 0.379 27 V C 1.237 177.285 176.094 -0.078 0.000 1.288 27 V CA 0.766 63.029 62.300 -0.061 0.000 1.358 27 V CB 0.017 31.805 31.823 -0.059 0.000 1.406 27 V HN 1.551 nan 8.190 nan 0.000 0.569 28 G N 0.634 109.381 108.800 -0.089 0.000 2.546 28 G HA2 0.481 4.441 3.960 0.000 0.000 0.239 28 G HA3 0.481 4.441 3.960 0.000 0.000 0.239 28 G C 1.144 175.941 174.900 -0.172 0.000 1.476 28 G CA -0.035 44.987 45.100 -0.130 0.000 1.064 28 G HN 0.678 nan 8.290 nan 0.000 0.561 29 A N -1.629 121.034 122.820 -0.262 0.000 1.969 29 A HA 0.083 4.403 4.320 0.000 0.000 0.218 29 A C 2.425 179.868 177.584 -0.236 0.000 1.169 29 A CA 1.970 53.811 52.037 -0.326 0.000 0.635 29 A CB -0.510 18.106 19.000 -0.640 0.000 0.810 29 A HN 0.396 nan 8.150 nan 0.000 0.445 30 V N -0.444 119.372 119.914 -0.164 0.000 2.446 30 V HA -0.049 4.071 4.120 0.000 0.000 0.244 30 V C 2.822 178.863 176.094 -0.088 0.000 1.039 30 V CA 1.491 63.722 62.300 -0.115 0.000 1.045 30 V CB -1.411 30.371 31.823 -0.068 0.000 0.681 30 V HN 0.558 nan 8.190 nan 0.000 0.459 31 G N 0.140 108.895 108.800 -0.075 0.000 2.476 31 G HA2 -0.283 3.677 3.960 0.000 0.000 0.218 31 G HA3 -0.283 3.677 3.960 0.000 0.000 0.218 31 G C 1.506 176.377 174.900 -0.049 0.000 1.164 31 G CA 1.266 46.335 45.100 -0.053 0.000 0.768 31 G HN 0.317 nan 8.290 nan 0.000 0.560 32 M N 0.961 120.521 119.600 -0.067 0.000 2.254 32 M HA 0.224 4.704 4.480 0.000 0.000 0.265 32 M C 2.903 179.193 176.300 -0.016 0.000 1.066 32 M CA 0.701 55.977 55.300 -0.041 0.000 1.123 32 M CB -1.137 31.435 32.600 -0.046 0.000 1.388 32 M HN 0.313 nan 8.290 nan 0.000 0.425 33 A N -0.775 122.000 122.820 -0.075 0.000 1.930 33 A HA -0.135 4.185 4.320 0.000 0.000 0.217 33 A C 2.499 180.113 177.584 0.050 0.000 1.175 33 A CA 1.479 53.510 52.037 -0.011 0.000 0.627 33 A CB -1.110 17.782 19.000 -0.179 0.000 0.815 33 A HN 0.536 nan 8.150 nan 0.000 0.443 34 C N -0.980 118.325 119.300 0.007 0.000 2.429 34 C HA 0.069 4.529 4.460 0.000 0.000 0.277 34 C C 3.300 178.307 174.990 0.029 0.000 1.262 34 C CA 0.714 59.743 59.018 0.018 0.000 1.733 34 C CB -1.316 26.423 27.740 -0.001 0.000 2.010 34 C HN 0.704 nan 8.230 nan 0.000 0.483 35 A N 0.318 123.150 122.820 0.021 0.000 1.865 35 A HA -0.210 4.110 4.320 0.000 0.000 0.217 35 A C 2.018 179.630 177.584 0.046 0.000 1.191 35 A CA 2.034 54.085 52.037 0.024 0.000 0.623 35 A CB -0.716 18.290 19.000 0.011 0.000 0.826 35 A HN 0.490 nan 8.150 nan 0.000 0.444 36 I N -0.110 120.503 120.570 0.072 0.000 2.361 36 I HA -0.163 4.007 4.170 0.000 0.000 0.251 36 I C 2.408 178.576 176.117 0.085 0.000 1.133 36 I CA 1.851 63.205 61.300 0.090 0.000 1.413 36 I CB -0.080 38.000 38.000 0.133 0.000 1.073 36 I HN 0.238 nan 8.210 nan 0.000 0.424 37 S N 0.362 116.118 115.700 0.092 0.000 2.371 37 S HA -0.056 4.414 4.470 0.000 0.000 0.224 37 S C 2.042 176.674 174.600 0.055 0.000 1.029 37 S CA 1.479 59.726 58.200 0.079 0.000 0.978 37 S CB -0.388 62.865 63.200 0.088 0.000 0.833 37 S HN 0.438 nan 8.310 nan 0.000 0.466 38 I N 1.417 122.014 120.570 0.046 0.000 2.226 38 I HA -0.191 3.979 4.170 0.000 0.000 0.245 38 I C 2.047 178.185 176.117 0.036 0.000 1.100 38 I CA 1.126 62.447 61.300 0.035 0.000 1.374 38 I CB -0.326 37.691 38.000 0.027 0.000 1.057 38 I HN 0.236 nan 8.210 nan 0.000 0.413 39 L N -0.311 120.936 121.223 0.041 0.000 2.083 39 L HA -0.212 4.128 4.340 0.000 0.000 0.209 39 L C 2.428 179.326 176.870 0.045 0.000 1.083 39 L CA 1.379 56.244 54.840 0.042 0.000 0.752 39 L CB -0.308 41.779 42.059 0.047 0.000 0.899 39 L HN 0.282 nan 8.230 nan 0.000 0.433 40 M N -1.154 118.475 119.600 0.048 0.000 2.595 40 M HA -0.074 4.406 4.480 0.000 0.000 0.248 40 M C 1.274 177.597 176.300 0.038 0.000 1.119 40 M CA 1.059 56.386 55.300 0.044 0.000 1.079 40 M CB 0.043 32.666 32.600 0.040 0.000 1.472 40 M HN 0.084 nan 8.290 nan 0.000 0.501 41 K N -0.099 120.323 120.400 0.037 0.000 2.358 41 K HA 0.067 4.387 4.320 0.000 0.000 0.200 41 K C -0.549 176.070 176.600 0.032 0.000 1.030 41 K CA -0.091 56.217 56.287 0.034 0.000 1.097 41 K CB 0.604 33.125 32.500 0.035 0.000 0.862 41 K HN 0.036 nan 8.250 nan 0.000 0.534 42 D N 0.683 121.102 120.400 0.032 0.000 2.772 42 D HA -0.193 4.447 4.640 0.000 0.000 0.233 42 D C 0.453 176.768 176.300 0.025 0.000 1.143 42 D CA 0.648 54.665 54.000 0.028 0.000 0.700 42 D CB -1.480 39.336 40.800 0.027 0.000 1.076 42 D HN 0.272 nan 8.370 nan 0.000 0.430 43 L N -1.660 119.578 121.223 0.026 0.000 2.395 43 L HA 0.191 4.531 4.340 0.000 0.000 0.218 43 L C 1.323 178.205 176.870 0.020 0.000 1.130 43 L CA 1.104 55.958 54.840 0.023 0.000 0.826 43 L CB -0.092 41.982 42.059 0.024 0.000 0.941 43 L HN 0.253 nan 8.230 nan 0.000 0.451 44 A N -0.196 122.635 122.820 0.019 0.000 2.454 44 A HA 0.446 4.766 4.320 0.000 0.000 0.302 44 A C -0.191 177.400 177.584 0.013 0.000 1.079 44 A CA -0.455 51.591 52.037 0.015 0.000 0.731 44 A CB 1.129 20.137 19.000 0.014 0.000 1.299 44 A HN 0.166 nan 8.150 nan 0.000 0.413 45 D N 0.001 120.407 120.400 0.010 0.000 2.389 45 D HA 0.086 4.726 4.640 0.000 0.000 0.206 45 D C 0.310 176.612 176.300 0.004 0.000 1.055 45 D CA 0.481 54.485 54.000 0.007 0.000 0.856 45 D CB 0.561 41.365 40.800 0.007 0.000 0.957 45 D HN 0.623 nan 8.370 nan 0.000 0.509 46 E N -0.243 119.959 120.200 0.003 0.000 2.321 46 E HA 0.458 4.808 4.350 0.000 0.000 0.278 46 E C -2.056 174.542 176.600 -0.003 0.000 0.902 46 E CA -0.984 55.415 56.400 -0.002 0.000 0.758 46 E CB 1.986 31.684 29.700 -0.004 0.000 1.213 46 E HN 0.032 nan 8.360 nan 0.000 0.426 47 L N 3.417 124.636 121.223 -0.008 0.000 2.362 47 L HA 0.888 5.228 4.340 0.000 0.000 0.275 47 L C -1.654 175.202 176.870 -0.024 0.000 0.998 47 L CA -0.295 54.538 54.840 -0.011 0.000 0.820 47 L CB 1.681 43.736 42.059 -0.006 0.000 1.270 47 L HN 0.611 nan 8.230 nan 0.000 0.415 48 A N 5.625 128.426 122.820 -0.030 0.000 2.386 48 A HA 0.881 5.201 4.320 0.000 0.000 0.311 48 A C -1.466 176.081 177.584 -0.063 0.000 1.068 48 A CA -0.585 51.421 52.037 -0.052 0.000 0.743 48 A CB 1.147 20.111 19.000 -0.059 0.000 1.258 48 A HN 0.723 nan 8.150 nan 0.000 0.429 49 L N 1.746 122.920 121.223 -0.083 0.000 2.341 49 L HA 0.876 5.216 4.340 0.000 0.000 0.267 49 L C -0.227 176.557 176.870 -0.142 0.000 1.009 49 L CA -1.115 53.669 54.840 -0.093 0.000 0.819 49 L CB 1.922 43.937 42.059 -0.074 0.000 1.323 49 L HN 0.707 nan 8.230 nan 0.000 0.425 50 V N -1.844 117.974 119.914 -0.161 0.000 3.049 50 V HA 0.771 4.891 4.120 0.000 0.000 0.309 50 V C -1.746 174.258 176.094 -0.150 0.000 1.148 50 V CA -0.152 62.011 62.300 -0.227 0.000 0.990 50 V CB 2.359 33.894 31.823 -0.479 0.000 1.039 50 V HN 0.914 nan 8.190 nan 0.000 0.430 51 D N 0.703 121.024 120.400 -0.131 0.000 2.710 51 D HA 0.339 4.979 4.640 0.000 0.000 0.276 51 D C 0.260 176.535 176.300 -0.043 0.000 1.267 51 D CA 0.337 54.299 54.000 -0.064 0.000 0.772 51 D CB 2.502 43.269 40.800 -0.055 0.000 1.299 51 D HN 0.895 nan 8.370 nan 0.000 0.421 52 V N -0.850 119.059 119.914 -0.008 0.000 3.174 52 V HA 0.372 4.492 4.120 0.000 0.000 0.254 52 V C 1.161 177.247 176.094 -0.014 0.000 1.120 52 V CA 0.317 62.619 62.300 0.003 0.000 1.114 52 V CB -0.117 31.717 31.823 0.018 0.000 0.756 52 V HN 0.354 nan 8.190 nan 0.000 0.467 53 I N 1.809 122.366 120.570 -0.022 0.000 2.308 53 I HA 0.215 4.385 4.170 0.000 0.000 0.293 53 I C 1.296 177.394 176.117 -0.032 0.000 1.078 53 I CA 0.111 61.396 61.300 -0.026 0.000 1.292 53 I CB 0.998 38.981 38.000 -0.028 0.000 1.423 53 I HN 0.245 nan 8.210 nan 0.000 0.493 54 E N 3.306 123.489 120.200 -0.029 0.000 2.152 54 E HA -0.196 4.154 4.350 0.000 0.000 0.192 54 E C 1.327 177.908 176.600 -0.031 0.000 0.983 54 E CA 1.183 57.564 56.400 -0.032 0.000 0.818 54 E CB 0.173 29.856 29.700 -0.027 0.000 0.758 54 E HN 0.768 nan 8.360 nan 0.000 0.467 55 D N 1.334 121.719 120.400 -0.026 0.000 2.103 55 D HA -0.212 4.428 4.640 0.000 0.000 0.199 55 D C 1.886 178.170 176.300 -0.027 0.000 0.978 55 D CA 1.116 55.102 54.000 -0.023 0.000 0.829 55 D CB -0.399 40.391 40.800 -0.017 0.000 0.981 55 D HN -0.022 nan 8.370 nan 0.000 0.464 56 K N -0.042 120.341 120.400 -0.030 0.000 2.103 56 K HA -0.137 4.183 4.320 0.000 0.000 0.207 56 K C 2.143 178.719 176.600 -0.041 0.000 1.048 56 K CA 0.951 57.217 56.287 -0.034 0.000 0.930 56 K CB -0.478 31.999 32.500 -0.039 0.000 0.716 56 K HN 0.163 nan 8.250 nan 0.000 0.444 57 L N 1.235 122.431 121.223 -0.045 0.000 2.056 57 L HA -0.078 4.262 4.340 0.000 0.000 0.207 57 L C 2.203 179.040 176.870 -0.055 0.000 1.078 57 L CA 1.874 56.681 54.840 -0.055 0.000 0.749 57 L CB -0.559 41.462 42.059 -0.063 0.000 0.901 57 L HN 0.220 nan 8.230 nan 0.000 0.433 58 K N -1.003 119.368 120.400 -0.049 0.000 2.057 58 K HA -0.090 4.230 4.320 0.000 0.000 0.206 58 K C 1.994 178.562 176.600 -0.053 0.000 1.050 58 K CA 1.175 57.432 56.287 -0.049 0.000 0.935 58 K CB -0.547 31.930 32.500 -0.038 0.000 0.715 58 K HN 0.479 nan 8.250 nan 0.000 0.439 59 G N 1.343 110.118 108.800 -0.042 0.000 2.459 59 G HA2 -0.262 3.698 3.960 0.000 0.000 0.217 59 G HA3 -0.262 3.698 3.960 0.000 0.000 0.217 59 G C 1.245 176.112 174.900 -0.055 0.000 1.183 59 G CA 0.747 45.823 45.100 -0.040 0.000 0.776 59 G HN 0.297 nan 8.290 nan 0.000 0.552 60 E N 0.054 120.225 120.200 -0.049 0.000 2.058 60 E HA -0.174 4.176 4.350 0.000 0.000 0.194 60 E C 2.364 178.925 176.600 -0.065 0.000 0.997 60 E CA 0.878 57.249 56.400 -0.048 0.000 0.801 60 E CB -0.521 29.153 29.700 -0.043 0.000 0.746 60 E HN 0.500 nan 8.360 nan 0.000 0.450 61 M N -0.028 119.528 119.600 -0.073 0.000 2.073 61 M HA -0.221 4.259 4.480 0.000 0.000 0.258 61 M C 2.301 178.524 176.300 -0.128 0.000 1.070 61 M CA 1.609 56.859 55.300 -0.083 0.000 1.103 61 M CB -0.090 32.465 32.600 -0.076 0.000 1.321 61 M HN 0.083 nan 8.290 nan 0.000 0.405 62 M N -0.518 118.981 119.600 -0.168 0.000 2.175 62 M HA -0.213 4.267 4.480 0.000 0.000 0.264 62 M C 1.666 177.644 176.300 -0.537 0.000 1.063 62 M CA 1.564 56.660 55.300 -0.341 0.000 1.119 62 M CB -0.664 31.774 32.600 -0.270 0.000 1.377 62 M HN 0.260 nan 8.290 nan 0.000 0.415 63 D N 0.635 120.876 120.400 -0.266 0.000 2.144 63 D HA -0.093 4.547 4.640 0.000 0.000 0.199 63 D C 1.940 178.193 176.300 -0.079 0.000 0.984 63 D CA 1.134 55.049 54.000 -0.142 0.000 0.834 63 D CB 0.022 40.806 40.800 -0.027 0.000 0.955 63 D HN 0.293 nan 8.370 nan 0.000 0.465 64 L N -0.016 121.162 121.223 -0.075 0.000 2.109 64 L HA -0.115 4.225 4.340 0.000 0.000 0.207 64 L C 2.577 179.439 176.870 -0.014 0.000 1.086 64 L CA 0.775 55.606 54.840 -0.015 0.000 0.760 64 L CB -0.322 41.729 42.059 -0.014 0.000 0.910 64 L HN 0.042 nan 8.230 nan 0.000 0.437 65 Q N -0.630 119.118 119.800 -0.086 0.000 2.124 65 Q HA -0.223 4.117 4.340 0.000 0.000 0.202 65 Q C 1.942 177.967 176.000 0.043 0.000 0.977 65 Q CA 1.562 57.334 55.803 -0.051 0.000 0.850 65 Q CB -0.214 28.465 28.738 -0.098 0.000 0.901 65 Q HN 0.650 nan 8.270 nan 0.000 0.429 66 H N -1.337 117.750 119.070 0.029 0.000 2.521 66 H HA -0.026 4.530 4.556 -0.000 0.000 0.286 66 H C 1.619 176.986 175.328 0.066 0.000 1.034 66 H CA 0.292 56.362 56.048 0.036 0.000 1.278 66 H CB 0.150 29.941 29.762 0.049 0.000 1.386 66 H HN 0.288 nan 8.280 nan 0.000 0.567 67 G N -0.737 108.186 108.800 0.205 0.000 3.371 67 G HA2 -0.039 3.921 3.960 0.000 0.000 0.248 67 G HA3 -0.039 3.921 3.960 0.000 0.000 0.248 67 G C 1.190 176.165 174.900 0.125 0.000 1.161 67 G CA -0.110 45.155 45.100 0.275 0.000 0.796 67 G HN 0.193 nan 8.290 nan 0.000 0.539 68 S N 0.598 116.305 115.700 0.012 0.000 2.382 68 S HA -0.153 4.317 4.470 0.000 0.000 0.228 68 S C 2.173 176.697 174.600 -0.127 0.000 1.027 68 S CA 0.883 59.063 58.200 -0.033 0.000 0.991 68 S CB -0.188 62.995 63.200 -0.030 0.000 0.823 68 S HN 0.349 nan 8.310 nan 0.000 0.469 69 L N 1.114 122.145 121.223 -0.320 0.000 2.137 69 L HA -0.071 4.269 4.340 0.000 0.000 0.213 69 L C 1.176 177.790 176.870 -0.426 0.000 1.085 69 L CA 1.793 56.342 54.840 -0.485 0.000 0.760 69 L CB -0.683 40.868 42.059 -0.847 0.000 0.893 69 L HN 0.334 nan 8.230 nan 0.000 0.434 70 F N -1.647 118.315 119.950 0.019 0.000 2.664 70 F HA 0.285 4.812 4.527 -0.000 0.000 0.303 70 F C 0.697 176.506 175.800 0.014 0.000 1.092 70 F CA -0.499 57.511 58.000 0.015 0.000 1.305 70 F CB -0.051 38.959 39.000 0.016 0.000 1.054 70 F HN -0.094 nan 8.300 nan 0.000 0.565 71 L N -0.601 120.686 121.223 0.108 0.000 2.235 71 L HA 0.599 4.939 4.340 0.000 0.000 0.260 71 L C 0.122 177.016 176.870 0.041 0.000 1.025 71 L CA -1.139 53.749 54.840 0.080 0.000 0.836 71 L CB 1.634 43.738 42.059 0.074 0.000 1.395 71 L HN -0.181 nan 8.230 nan 0.000 0.443 72 R N -1.060 119.461 120.500 0.035 0.000 2.698 72 R HA 0.265 4.605 4.340 0.000 0.000 0.422 72 R C -1.120 175.191 176.300 0.018 0.000 1.073 72 R CA -0.117 55.996 56.100 0.022 0.000 1.054 72 R CB 0.836 31.151 30.300 0.024 0.000 1.373 72 R HN 0.345 nan 8.270 nan 0.000 0.593 73 T N 2.360 116.925 114.554 0.017 0.000 2.977 73 T HA 0.195 4.545 4.350 0.000 0.000 0.346 73 T C -1.768 172.935 174.700 0.005 0.000 1.140 73 T CA -1.193 60.914 62.100 0.012 0.000 1.040 73 T CB 1.624 70.502 68.868 0.016 0.000 1.046 73 T HN 0.055 nan 8.240 nan 0.000 0.494 74 P HA 0.081 nan 4.420 nan 0.000 0.236 74 P C 0.120 177.416 177.300 -0.008 0.000 1.177 74 P CA 0.425 63.522 63.100 -0.005 0.000 0.773 74 P CB 0.739 32.436 31.700 -0.005 0.000 0.878 75 K N 0.614 121.010 120.400 -0.007 0.000 2.471 75 K HA 0.526 4.846 4.320 0.000 0.000 0.252 75 K C -1.205 175.386 176.600 -0.014 0.000 0.938 75 K CA -0.704 55.576 56.287 -0.012 0.000 0.796 75 K CB 1.499 33.991 32.500 -0.013 0.000 1.161 75 K HN -0.105 nan 8.250 nan 0.000 0.425 76 I N 5.110 125.668 120.570 -0.020 0.000 2.447 76 I HA 0.333 4.503 4.170 0.000 0.000 0.287 76 I C -0.427 175.668 176.117 -0.036 0.000 1.023 76 I CA -1.103 60.181 61.300 -0.026 0.000 1.083 76 I CB 1.869 39.853 38.000 -0.025 0.000 1.245 76 I HN 0.332 nan 8.210 nan 0.000 0.434 77 V N 2.530 122.418 119.914 -0.043 0.000 3.102 77 V HA 0.965 5.085 4.120 0.000 0.000 0.312 77 V C -0.367 175.686 176.094 -0.069 0.000 1.135 77 V CA -0.534 61.734 62.300 -0.054 0.000 1.022 77 V CB 1.904 33.694 31.823 -0.054 0.000 1.056 77 V HN 0.819 nan 8.190 nan 0.000 0.436 78 S N 0.139 115.792 115.700 -0.079 0.000 2.570 78 S HA 1.021 5.491 4.470 0.000 0.000 0.270 78 S C -0.360 174.175 174.600 -0.108 0.000 1.149 78 S CA -0.124 58.018 58.200 -0.096 0.000 0.837 78 S CB 1.452 64.601 63.200 -0.085 0.000 1.124 78 S HN 2.606 nan 8.310 nan 0.000 0.465 79 G N 0.343 109.060 108.800 -0.138 0.000 2.411 79 G HA2 0.402 4.362 3.960 0.000 0.000 0.295 79 G HA3 0.402 4.362 3.960 0.000 0.000 0.295 79 G C -0.450 174.337 174.900 -0.189 0.000 1.542 79 G CA -0.397 44.619 45.100 -0.140 0.000 0.814 79 G HN 0.787 nan 8.290 nan 0.000 0.557 80 K N -0.406 119.910 120.400 -0.141 0.000 2.305 80 K HA 0.017 4.337 4.320 0.000 0.000 0.199 80 K C 0.090 176.601 176.600 -0.149 0.000 1.047 80 K CA 0.314 56.522 56.287 -0.133 0.000 0.976 80 K CB 0.146 32.617 32.500 -0.049 0.000 0.765 80 K HN 0.462 nan 8.250 nan 0.000 0.474 81 D N -0.144 120.177 120.400 -0.133 0.000 2.277 81 D HA -0.026 4.614 4.640 0.000 0.000 0.249 81 D C 0.199 176.355 176.300 -0.240 0.000 1.134 81 D CA -0.248 53.701 54.000 -0.085 0.000 0.863 81 D CB 0.691 41.454 40.800 -0.062 0.000 1.143 81 D HN 0.091 nan 8.370 nan 0.000 0.458 82 Y N 2.562 122.737 120.300 -0.209 0.000 2.651 82 Y HA -0.166 4.384 4.550 -0.000 0.000 0.296 82 Y C 2.151 177.574 175.900 -0.796 0.000 1.150 82 Y CA 0.865 58.762 58.100 -0.339 0.000 1.348 82 Y CB -0.518 37.865 38.460 -0.129 0.000 0.983 82 Y HN 0.601 nan 8.280 nan 0.000 0.555 83 N N -0.075 118.127 118.700 -0.829 0.000 2.348 83 N HA -0.158 4.582 4.740 0.000 0.000 0.185 83 N C 1.638 176.898 175.510 -0.417 0.000 1.019 83 N CA 1.318 53.828 53.050 -0.900 0.000 0.880 83 N CB -0.705 37.505 38.487 -0.460 0.000 0.965 83 N HN 0.346 nan 8.380 nan 0.000 0.437 84 V N -2.345 117.391 119.914 -0.296 0.000 3.078 84 V HA -0.032 4.088 4.120 0.000 0.000 0.265 84 V C 1.885 177.895 176.094 -0.139 0.000 1.122 84 V CA 1.469 63.660 62.300 -0.180 0.000 1.141 84 V CB -0.727 30.997 31.823 -0.164 0.000 0.735 84 V HN 0.212 nan 8.190 nan 0.000 0.498 85 T N 0.828 115.287 114.554 -0.158 0.000 3.088 85 T HA 0.397 4.747 4.350 0.000 0.000 0.259 85 T C 1.107 175.819 174.700 0.021 0.000 1.122 85 T CA 0.642 62.712 62.100 -0.050 0.000 1.095 85 T CB -0.401 68.474 68.868 0.011 0.000 0.930 85 T HN 0.853 nan 8.240 nan 0.000 0.508 86 A N 1.847 124.670 122.820 0.005 0.000 2.584 86 A HA 0.147 4.467 4.320 0.000 0.000 0.239 86 A C 0.697 178.329 177.584 0.079 0.000 1.043 86 A CA 0.294 52.398 52.037 0.111 0.000 0.756 86 A CB -0.675 18.404 19.000 0.131 0.000 0.963 86 A HN 0.734 nan 8.150 nan 0.000 0.511 87 N N 0.281 119.038 118.700 0.095 0.000 2.780 87 N HA -0.141 4.599 4.740 0.000 0.000 0.248 87 N C -0.385 175.153 175.510 0.048 0.000 1.102 87 N CA 0.506 53.593 53.050 0.062 0.000 0.697 87 N CB -1.230 37.284 38.487 0.045 0.000 1.028 87 N HN 0.568 nan 8.380 nan 0.000 0.554 88 S N 0.419 116.154 115.700 0.058 0.000 2.548 88 S HA 0.141 4.611 4.470 0.000 0.000 0.277 88 S C 1.438 176.065 174.600 0.044 0.000 1.315 88 S CA -0.624 57.604 58.200 0.047 0.000 1.050 88 S CB 1.070 64.305 63.200 0.058 0.000 0.918 88 S HN 0.147 nan 8.310 nan 0.000 0.497 89 K N 1.280 121.699 120.400 0.032 0.000 2.243 89 K HA 0.162 4.482 4.320 0.000 0.000 0.201 89 K C 0.085 176.706 176.600 0.035 0.000 1.051 89 K CA 0.414 56.717 56.287 0.026 0.000 0.970 89 K CB -0.382 32.129 32.500 0.019 0.000 0.755 89 K HN 0.407 nan 8.250 nan 0.000 0.465 90 L N 0.469 121.717 121.223 0.041 0.000 2.470 90 L HA 0.356 4.696 4.340 0.000 0.000 0.268 90 L C -1.658 175.241 176.870 0.049 0.000 0.964 90 L CA -0.793 54.075 54.840 0.046 0.000 0.839 90 L CB 2.454 44.533 42.059 0.033 0.000 1.276 90 L HN -0.230 nan 8.230 nan 0.000 0.403 91 V N 6.292 126.243 119.914 0.061 0.000 2.487 91 V HA 0.541 4.661 4.120 0.000 0.000 0.298 91 V C -0.160 175.955 176.094 0.034 0.000 1.028 91 V CA -0.426 61.904 62.300 0.050 0.000 0.860 91 V CB 1.772 33.635 31.823 0.067 0.000 0.991 91 V HN 0.598 nan 8.190 nan 0.000 0.427 92 I N 5.561 126.142 120.570 0.018 0.000 2.354 92 I HA 0.456 4.626 4.170 0.000 0.000 0.292 92 I C -0.627 175.488 176.117 -0.003 0.000 0.989 92 I CA -0.523 60.784 61.300 0.011 0.000 1.188 92 I CB 1.665 39.670 38.000 0.009 0.000 1.342 92 I HN 0.340 nan 8.210 nan 0.000 0.457 93 I N 5.948 126.516 120.570 -0.004 0.000 2.307 93 I HA 0.187 4.357 4.170 0.000 0.000 0.289 93 I C 0.963 177.105 176.117 0.041 0.000 1.021 93 I CA -0.040 61.247 61.300 -0.021 0.000 1.224 93 I CB 0.952 38.875 38.000 -0.127 0.000 1.376 93 I HN 0.667 nan 8.210 nan 0.000 0.470 94 T N 1.231 115.804 114.554 0.031 0.000 3.091 94 T HA 0.409 4.759 4.350 0.000 0.000 0.277 94 T C 0.643 175.375 174.700 0.053 0.000 0.996 94 T CA -0.314 61.812 62.100 0.043 0.000 0.897 94 T CB 0.410 69.280 68.868 0.004 0.000 1.109 94 T HN 0.500 nan 8.240 nan 0.000 0.534 95 A N 0.587 123.450 122.820 0.072 0.000 2.407 95 A HA 0.772 5.092 4.320 0.000 0.000 0.248 95 A C 0.992 178.651 177.584 0.124 0.000 1.082 95 A CA 0.369 52.453 52.037 0.078 0.000 0.785 95 A CB -0.496 18.550 19.000 0.076 0.000 1.020 95 A HN 1.597 nan 8.150 nan 0.000 0.489 96 G N -0.975 107.870 108.800 0.075 0.000 2.347 96 G HA2 0.544 4.504 3.960 0.000 0.000 0.477 96 G HA3 0.544 4.504 3.960 0.000 0.000 0.477 96 G C -0.164 174.751 174.900 0.026 0.000 1.349 96 G CA -0.185 44.956 45.100 0.068 0.000 1.000 96 G HN 2.115 nan 8.290 nan 0.000 0.605 97 A N -0.113 122.718 122.820 0.018 0.000 2.466 97 A HA 0.686 5.006 4.320 0.000 0.000 0.238 97 A C 0.954 178.539 177.584 0.002 0.000 1.074 97 A CA 1.289 53.328 52.037 0.004 0.000 0.774 97 A CB 0.152 19.154 19.000 0.002 0.000 1.015 97 A HN 1.666 nan 8.150 nan 0.000 0.498 98 R N 1.128 121.627 120.500 -0.001 0.000 2.912 98 R HA 0.530 4.870 4.340 0.000 0.000 0.262 98 R C -0.922 175.384 176.300 0.010 0.000 1.057 98 R CA -0.853 55.248 56.100 0.003 0.000 0.981 98 R CB 0.824 31.125 30.300 -0.000 0.000 1.201 98 R HN 0.703 nan 8.270 nan 0.000 0.484 99 Q N 1.474 121.280 119.800 0.010 0.000 2.311 99 Q HA 0.056 4.396 4.340 0.000 0.000 0.272 99 Q C -0.308 175.713 176.000 0.035 0.000 1.012 99 Q CA 0.032 55.846 55.803 0.018 0.000 0.891 99 Q CB 0.987 29.719 28.738 -0.009 0.000 1.201 99 Q HN 0.336 nan 8.270 nan 0.000 0.391 100 Q N 1.387 121.214 119.800 0.044 0.000 2.316 100 Q HA 0.074 4.414 4.340 0.000 0.000 0.215 100 Q C -0.385 175.657 176.000 0.071 0.000 1.020 100 Q CA -0.252 55.582 55.803 0.051 0.000 0.970 100 Q CB 0.510 29.273 28.738 0.042 0.000 1.187 100 Q HN 0.604 nan 8.270 nan 0.000 0.546 101 E N -0.542 119.699 120.200 0.069 0.000 2.529 101 E HA 0.032 4.382 4.350 0.000 0.000 0.259 101 E C 0.538 177.200 176.600 0.103 0.000 0.966 101 E CA 0.926 57.377 56.400 0.086 0.000 0.937 101 E CB -0.055 29.680 29.700 0.059 0.000 0.923 101 E HN 0.762 nan 8.360 nan 0.000 0.468 102 G N 3.595 112.494 108.800 0.165 0.000 2.196 102 G HA2 -0.383 3.577 3.960 0.000 0.000 0.268 102 G HA3 -0.383 3.577 3.960 0.000 0.000 0.268 102 G C 0.164 175.158 174.900 0.156 0.000 0.975 102 G CA 0.741 45.914 45.100 0.121 0.000 0.648 102 G HN 0.651 nan 8.290 nan 0.000 0.538 103 E N 0.853 121.175 120.200 0.203 0.000 2.259 103 E HA 0.519 4.869 4.350 0.000 0.000 0.281 103 E C 0.625 177.364 176.600 0.232 0.000 1.027 103 E CA -0.007 56.487 56.400 0.156 0.000 0.838 103 E CB 0.654 30.408 29.700 0.089 0.000 1.066 103 E HN 0.207 nan 8.360 nan 0.000 0.401 104 S N 3.449 119.253 115.700 0.173 0.000 2.549 104 S HA 0.050 4.520 4.470 0.000 0.000 0.283 104 S C 1.030 175.678 174.600 0.080 0.000 1.320 104 S CA -0.124 58.174 58.200 0.164 0.000 1.058 104 S CB 0.625 63.886 63.200 0.101 0.000 0.882 104 S HN 0.662 nan 8.310 nan 0.000 0.498 105 R N 3.206 123.733 120.500 0.044 0.000 2.127 105 R HA -0.082 4.258 4.340 0.000 0.000 0.238 105 R C 1.956 178.265 176.300 0.014 0.000 1.134 105 R CA 1.789 57.894 56.100 0.009 0.000 0.975 105 R CB -0.484 29.810 30.300 -0.010 0.000 0.865 105 R HN 0.674 nan 8.270 nan 0.000 0.447 106 L N 0.580 121.818 121.223 0.025 0.000 2.131 106 L HA -0.180 4.160 4.340 0.000 0.000 0.210 106 L C 2.222 179.096 176.870 0.007 0.000 1.092 106 L CA 1.058 55.907 54.840 0.015 0.000 0.759 106 L CB -0.618 41.455 42.059 0.023 0.000 0.903 106 L HN 0.358 nan 8.230 nan 0.000 0.435 107 N N 0.687 119.397 118.700 0.017 0.000 2.519 107 N HA -0.124 4.616 4.740 0.000 0.000 0.186 107 N C 1.627 177.137 175.510 0.001 0.000 1.062 107 N CA 0.546 53.603 53.050 0.011 0.000 0.910 107 N CB 0.174 38.674 38.487 0.022 0.000 0.958 107 N HN 0.396 nan 8.380 nan 0.000 0.445 108 L N -0.287 120.932 121.223 -0.007 0.000 2.509 108 L HA 0.032 4.372 4.340 0.000 0.000 0.222 108 L C 2.223 179.066 176.870 -0.044 0.000 1.123 108 L CA -0.137 54.691 54.840 -0.020 0.000 0.856 108 L CB -0.076 41.971 42.059 -0.021 0.000 0.985 108 L HN -0.037 nan 8.230 nan 0.000 0.456 109 V N 0.085 119.970 119.914 -0.047 0.000 2.252 109 V HA -0.346 3.774 4.120 0.000 0.000 0.249 109 V C 2.637 178.688 176.094 -0.072 0.000 1.056 109 V CA 2.024 64.279 62.300 -0.075 0.000 1.022 109 V CB -0.106 31.684 31.823 -0.055 0.000 0.641 109 V HN 0.533 nan 8.190 nan 0.000 0.445 110 Q N -0.609 119.169 119.800 -0.036 0.000 2.084 110 Q HA -0.203 4.137 4.340 0.000 0.000 0.202 110 Q C 2.411 178.400 176.000 -0.019 0.000 0.978 110 Q CA 1.956 57.748 55.803 -0.018 0.000 0.844 110 Q CB -0.270 28.466 28.738 -0.004 0.000 0.898 110 Q HN 0.639 nan 8.270 nan 0.000 0.426 111 R N 0.085 120.573 120.500 -0.019 0.000 2.083 111 R HA -0.118 4.222 4.340 0.000 0.000 0.237 111 R C 1.946 178.238 176.300 -0.014 0.000 1.137 111 R CA 1.680 57.774 56.100 -0.009 0.000 0.951 111 R CB -0.262 30.035 30.300 -0.006 0.000 0.851 111 R HN 0.399 nan 8.270 nan 0.000 0.434 112 N N -0.290 118.374 118.700 -0.060 0.000 2.270 112 N HA -0.083 4.657 4.740 0.000 0.000 0.181 112 N C 1.623 177.041 175.510 -0.153 0.000 1.016 112 N CA 0.477 53.467 53.050 -0.100 0.000 0.870 112 N CB 0.182 38.557 38.487 -0.186 0.000 0.979 112 N HN -0.040 nan 8.380 nan 0.000 0.431 113 V N 1.541 121.352 119.914 -0.171 0.000 2.515 113 V HA -0.215 3.905 4.120 0.000 0.000 0.250 113 V C 2.012 178.117 176.094 0.018 0.000 1.058 113 V CA 1.527 63.739 62.300 -0.146 0.000 1.064 113 V CB -0.610 31.148 31.823 -0.109 0.000 0.675 113 V HN 0.402 nan 8.190 nan 0.000 0.461 114 N N 0.943 119.664 118.700 0.035 0.000 2.120 114 N HA -0.183 4.557 4.740 0.000 0.000 0.188 114 N C 1.745 177.323 175.510 0.113 0.000 1.024 114 N CA 2.172 55.263 53.050 0.069 0.000 0.852 114 N CB -0.296 38.216 38.487 0.042 0.000 1.003 114 N HN 0.664 nan 8.380 nan 0.000 0.424 115 I N -3.539 117.118 120.570 0.146 0.000 2.716 115 I HA 0.035 4.205 4.170 0.000 0.000 0.259 115 I C 1.163 177.453 176.117 0.289 0.000 1.172 115 I CA 0.606 62.030 61.300 0.206 0.000 1.478 115 I CB -0.457 37.660 38.000 0.196 0.000 1.104 115 I HN -0.108 nan 8.210 nan 0.000 0.439 116 F N 2.457 122.406 119.950 -0.000 0.000 2.171 116 F HA -0.095 4.432 4.527 -0.000 0.000 0.300 116 F C 2.415 178.189 175.800 -0.042 0.000 1.090 116 F CA 1.301 59.272 58.000 -0.049 0.000 1.293 116 F CB -0.712 38.212 39.000 -0.127 0.000 1.013 116 F HN 0.004 nan 8.300 nan 0.000 0.486 117 K N -1.215 119.294 120.400 0.182 0.000 2.127 117 K HA -0.261 4.059 4.320 0.000 0.000 0.208 117 K C 1.974 178.650 176.600 0.127 0.000 1.047 117 K CA 1.908 58.277 56.287 0.136 0.000 0.927 117 K CB -0.447 32.147 32.500 0.156 0.000 0.716 117 K HN 0.229 nan 8.250 nan 0.000 0.450 118 F N 0.354 120.289 119.950 -0.024 0.000 2.317 118 F HA 0.144 4.671 4.527 0.000 0.000 0.290 118 F C 1.740 177.435 175.800 -0.175 0.000 1.075 118 F CA 0.346 58.303 58.000 -0.072 0.000 1.380 118 F CB 0.086 39.072 39.000 -0.024 0.000 1.093 118 F HN -0.164 nan 8.300 nan 0.000 0.524 119 I N 0.123 120.609 120.570 -0.139 0.000 2.179 119 I HA -0.310 3.860 4.170 0.000 0.000 0.242 119 I C 2.189 177.992 176.117 -0.524 0.000 1.088 119 I CA 0.826 61.911 61.300 -0.358 0.000 1.357 119 I CB -0.402 37.452 38.000 -0.243 0.000 1.051 119 I HN 0.082 nan 8.210 nan 0.000 0.409 120 I N 0.769 121.080 120.570 -0.432 0.000 2.179 120 I HA -0.145 4.025 4.170 0.000 0.000 0.242 120 I C -0.096 175.773 176.117 -0.412 0.000 1.088 120 I CA 1.870 62.918 61.300 -0.421 0.000 1.357 120 I CB -2.862 34.929 38.000 -0.348 0.000 1.051 120 I HN 0.130 nan 8.210 nan 0.000 0.409 121 P HA -0.101 nan 4.420 nan 0.000 0.215 121 P C 1.404 178.453 177.300 -0.418 0.000 1.157 121 P CA 1.407 64.298 63.100 -0.348 0.000 0.868 121 P CB -0.049 31.480 31.700 -0.285 0.000 0.788 122 N N -0.729 117.591 118.700 -0.633 0.000 2.149 122 N HA -0.129 4.611 4.740 0.000 0.000 0.188 122 N C 1.694 176.927 175.510 -0.462 0.000 1.019 122 N CA 1.419 54.048 53.050 -0.701 0.000 0.857 122 N CB -1.198 36.455 38.487 -1.390 0.000 0.997 122 N HN 0.083 nan 8.380 nan 0.000 0.426 123 V N -0.545 119.090 119.914 -0.465 0.000 2.453 123 V HA -0.110 4.010 4.120 0.000 0.000 0.247 123 V C 2.138 178.209 176.094 -0.038 0.000 1.048 123 V CA 1.825 64.048 62.300 -0.128 0.000 1.049 123 V CB -0.989 30.784 31.823 -0.083 0.000 0.672 123 V HN 0.169 nan 8.190 nan 0.000 0.457 124 V N -0.493 119.330 119.914 -0.152 0.000 2.515 124 V HA -0.175 3.945 4.120 0.000 0.000 0.250 124 V C 2.655 178.734 176.094 -0.024 0.000 1.058 124 V CA 2.417 64.689 62.300 -0.047 0.000 1.064 124 V CB -1.345 30.338 31.823 -0.232 0.000 0.675 124 V HN 0.685 nan 8.190 nan 0.000 0.461 125 K N -0.354 119.960 120.400 -0.143 0.000 2.147 125 K HA -0.173 4.147 4.320 0.000 0.000 0.205 125 K C 1.919 178.325 176.600 -0.323 0.000 1.049 125 K CA 2.178 58.302 56.287 -0.271 0.000 0.936 125 K CB -0.340 31.906 32.500 -0.424 0.000 0.722 125 K HN 0.621 nan 8.250 nan 0.000 0.446 126 Y N -0.431 119.866 120.300 -0.006 0.000 2.497 126 Y HA 0.217 4.767 4.550 -0.000 0.000 0.265 126 Y C 0.376 176.300 175.900 0.041 0.000 1.111 126 Y CA -0.187 57.927 58.100 0.024 0.000 1.288 126 Y CB 1.107 39.593 38.460 0.044 0.000 1.082 126 Y HN -0.117 nan 8.280 nan 0.000 0.536 127 S N 0.832 116.639 115.700 0.179 0.000 2.112 127 S HA 0.216 4.686 4.470 0.000 0.000 0.151 127 S C -2.244 172.462 174.600 0.177 0.000 1.723 127 S CA -0.893 57.397 58.200 0.150 0.000 1.263 127 S CB 0.709 63.996 63.200 0.145 0.000 1.194 127 S HN 0.016 nan 8.310 nan 0.000 0.419 128 P HA -0.033 nan 4.420 nan 0.000 0.218 128 P C 0.681 177.949 177.300 -0.052 0.000 1.149 128 P CA 1.156 64.342 63.100 0.144 0.000 0.817 128 P CB 0.093 31.826 31.700 0.056 0.000 0.785 129 N N -1.157 117.500 118.700 -0.071 0.000 2.336 129 N HA 0.011 4.751 4.740 0.000 0.000 0.189 129 N C 0.499 175.913 175.510 -0.160 0.000 1.113 129 N CA -0.094 52.854 53.050 -0.171 0.000 0.858 129 N CB -0.963 37.468 38.487 -0.093 0.000 0.970 129 N HN 0.311 nan 8.380 nan 0.000 0.471 130 C N 0.302 119.573 119.300 -0.048 0.000 2.758 130 C HA 0.406 4.866 4.460 0.000 0.000 0.371 130 C C 0.649 175.644 174.990 0.007 0.000 1.342 130 C CA -1.247 57.787 59.018 0.026 0.000 2.257 130 C CB 0.029 27.847 27.740 0.130 0.000 2.621 130 C HN 0.107 nan 8.230 nan 0.000 0.730 131 K N 0.848 121.281 120.400 0.056 0.000 2.110 131 K HA 0.700 5.020 4.320 0.000 0.000 0.263 131 K C -0.561 176.139 176.600 0.167 0.000 0.975 131 K CA -0.102 56.243 56.287 0.096 0.000 0.895 131 K CB 0.919 33.456 32.500 0.063 0.000 1.060 131 K HN 0.688 nan 8.250 nan 0.000 0.448 132 L N 3.075 124.430 121.223 0.220 0.000 2.313 132 L HA 0.461 4.801 4.340 0.000 0.000 0.283 132 L C -0.898 176.047 176.870 0.125 0.000 1.013 132 L CA -0.712 54.230 54.840 0.171 0.000 0.816 132 L CB 1.029 43.192 42.059 0.175 0.000 1.236 132 L HN 0.357 nan 8.230 nan 0.000 0.419 133 L N 5.321 126.592 121.223 0.081 0.000 2.318 133 L HA 0.487 4.827 4.340 0.000 0.000 0.277 133 L C -0.772 176.135 176.870 0.062 0.000 1.008 133 L CA -0.654 54.226 54.840 0.066 0.000 0.846 133 L CB 1.270 43.353 42.059 0.040 0.000 1.220 133 L HN 0.458 nan 8.230 nan 0.000 0.423 134 I N 5.265 125.889 120.570 0.089 0.000 2.385 134 I HA 0.206 4.376 4.170 0.000 0.000 0.294 134 I C 0.774 176.943 176.117 0.088 0.000 0.988 134 I CA -0.105 61.267 61.300 0.120 0.000 1.265 134 I CB 1.694 39.810 38.000 0.194 0.000 1.388 134 I HN 0.376 nan 8.210 nan 0.000 0.480 135 V N 3.006 122.976 119.914 0.092 0.000 3.250 135 V HA 0.067 4.187 4.120 0.000 0.000 0.240 135 V C 1.052 177.181 176.094 0.058 0.000 1.275 135 V CA 0.231 62.555 62.300 0.041 0.000 1.206 135 V CB 0.283 32.115 31.823 0.015 0.000 0.976 135 V HN 0.741 nan 8.190 nan 0.000 0.467 136 S N 2.301 118.074 115.700 0.122 0.000 2.561 136 S HA 0.066 4.536 4.470 0.000 0.000 0.294 136 S C 0.128 174.749 174.600 0.035 0.000 1.294 136 S CA 0.319 58.582 58.200 0.106 0.000 1.055 136 S CB 0.022 63.360 63.200 0.229 0.000 0.819 136 S HN 0.451 nan 8.310 nan 0.000 0.503 137 N N 2.506 121.213 118.700 0.011 0.000 2.492 137 N HA 0.399 5.139 4.740 0.000 0.000 0.289 137 N C -2.865 172.611 175.510 -0.056 0.000 1.133 137 N CA -1.763 51.291 53.050 0.007 0.000 0.961 137 N CB 0.986 39.495 38.487 0.037 0.000 1.186 137 N HN 0.242 nan 8.380 nan 0.000 0.493 138 P HA 0.046 nan 4.420 nan 0.000 0.281 138 P C 1.095 178.404 177.300 0.015 0.000 1.286 138 P CA -0.163 62.943 63.100 0.009 0.000 0.772 138 P CB 0.892 32.594 31.700 0.004 0.000 0.862 139 V N 3.680 123.642 119.914 0.080 0.000 2.392 139 V HA -0.248 3.872 4.120 0.000 0.000 0.249 139 V C 1.503 177.646 176.094 0.080 0.000 1.059 139 V CA 2.174 64.514 62.300 0.067 0.000 1.051 139 V CB -0.612 31.244 31.823 0.055 0.000 0.658 139 V HN 0.473 nan 8.190 nan 0.000 0.455 140 D N -0.192 120.277 120.400 0.114 0.000 2.097 140 D HA -0.133 4.507 4.640 0.000 0.000 0.197 140 D C 2.053 178.421 176.300 0.114 0.000 0.984 140 D CA 1.876 55.967 54.000 0.152 0.000 0.826 140 D CB -0.116 40.786 40.800 0.169 0.000 0.973 140 D HN 0.495 nan 8.370 nan 0.000 0.460 141 I N 1.064 121.673 120.570 0.064 0.000 2.226 141 I HA -0.226 3.944 4.170 0.000 0.000 0.245 141 I C 2.439 178.533 176.117 -0.038 0.000 1.100 141 I CA 0.757 62.082 61.300 0.042 0.000 1.374 141 I CB -0.127 37.878 38.000 0.009 0.000 1.057 141 I HN -0.068 nan 8.210 nan 0.000 0.413 142 L N -0.345 120.799 121.223 -0.131 0.000 2.291 142 L HA -0.128 4.212 4.340 0.000 0.000 0.214 142 L C 2.418 179.250 176.870 -0.064 0.000 1.120 142 L CA 0.958 55.632 54.840 -0.276 0.000 0.799 142 L CB -0.807 40.938 42.059 -0.525 0.000 0.925 142 L HN 0.243 nan 8.230 nan 0.000 0.446 143 T N -1.142 113.402 114.554 -0.018 0.000 2.812 143 T HA -0.218 4.132 4.350 0.000 0.000 0.264 143 T C 1.690 176.191 174.700 -0.330 0.000 1.042 143 T CA 1.231 63.323 62.100 -0.014 0.000 1.140 143 T CB -0.273 68.674 68.868 0.132 0.000 0.870 143 T HN 0.358 nan 8.240 nan 0.000 0.445 144 Y N 2.029 121.912 120.300 -0.695 0.000 2.181 144 Y HA -0.123 4.427 4.550 -0.000 0.000 0.288 144 Y C 2.153 177.890 175.900 -0.272 0.000 1.146 144 Y CA 0.650 58.201 58.100 -0.916 0.000 1.164 144 Y CB -0.741 37.456 38.460 -0.437 0.000 0.982 144 Y HN -0.028 nan 8.280 nan 0.000 0.515 145 V N 0.852 120.512 119.914 -0.424 0.000 2.295 145 V HA -0.311 3.809 4.120 0.000 0.000 0.246 145 V C 2.765 178.622 176.094 -0.395 0.000 1.049 145 V CA 1.965 63.868 62.300 -0.662 0.000 1.024 145 V CB -1.624 29.812 31.823 -0.644 0.000 0.648 145 V HN 0.582 nan 8.190 nan 0.000 0.447 146 A N -1.052 121.709 122.820 -0.099 0.000 1.972 146 A HA -0.279 4.041 4.320 0.000 0.000 0.219 146 A C 1.938 179.489 177.584 -0.055 0.000 1.169 146 A CA 1.955 53.980 52.037 -0.020 0.000 0.635 146 A CB -0.840 18.210 19.000 0.084 0.000 0.810 146 A HN 0.760 nan 8.150 nan 0.000 0.446 147 W N 0.898 122.057 121.300 -0.235 0.000 2.378 147 W HA -0.114 4.546 4.660 0.000 0.000 0.313 147 W C 1.859 178.297 176.519 -0.136 0.000 1.197 147 W CA 1.916 59.187 57.345 -0.124 0.000 1.304 147 W CB -0.073 29.348 29.460 -0.066 0.000 1.148 147 W HN 0.066 nan 8.180 nan 0.000 0.494 148 K N 0.525 120.691 120.400 -0.390 0.000 2.063 148 K HA -0.136 4.184 4.320 0.000 0.000 0.208 148 K C 2.043 178.483 176.600 -0.267 0.000 1.048 148 K CA 1.933 57.929 56.287 -0.486 0.000 0.928 148 K CB -1.066 31.250 32.500 -0.306 0.000 0.713 148 K HN 0.361 nan 8.250 nan 0.000 0.442 149 I N 0.802 121.253 120.570 -0.197 0.000 2.233 149 I HA -0.242 3.928 4.170 0.000 0.000 0.243 149 I C 2.319 178.304 176.117 -0.220 0.000 1.093 149 I CA 1.319 62.540 61.300 -0.132 0.000 1.380 149 I CB -0.318 37.613 38.000 -0.114 0.000 1.067 149 I HN 0.132 nan 8.210 nan 0.000 0.413 150 S N 0.502 116.013 115.700 -0.316 0.000 2.423 150 S HA -0.028 4.442 4.470 0.000 0.000 0.231 150 S C 1.895 176.306 174.600 -0.315 0.000 1.014 150 S CA 0.870 58.791 58.200 -0.465 0.000 0.965 150 S CB -0.233 62.452 63.200 -0.858 0.000 0.785 150 S HN 0.629 nan 8.310 nan 0.000 0.495 151 G N 0.416 109.069 108.800 -0.245 0.000 2.184 151 G HA2 -0.270 3.690 3.960 0.000 0.000 0.264 151 G HA3 -0.270 3.690 3.960 0.000 0.000 0.264 151 G C 0.135 175.096 174.900 0.102 0.000 0.975 151 G CA 0.181 45.203 45.100 -0.130 0.000 0.642 151 G HN 0.582 nan 8.290 nan 0.000 0.536 152 F N 2.275 122.210 119.950 -0.025 0.000 2.539 152 F HA 0.247 4.774 4.527 0.000 0.000 0.340 152 F C -0.674 175.258 175.800 0.220 0.000 1.185 152 F CA -1.429 56.627 58.000 0.094 0.000 1.333 152 F CB 0.516 39.600 39.000 0.140 0.000 1.152 152 F HN -0.018 nan 8.300 nan 0.000 0.602 153 P HA 0.015 nan 4.420 nan 0.000 0.271 153 P C -0.290 177.274 177.300 0.440 0.000 1.218 153 P CA -0.338 62.975 63.100 0.355 0.000 0.780 153 P CB 0.818 32.620 31.700 0.169 0.000 0.901 154 K N 3.068 123.731 120.400 0.437 0.000 2.211 154 K HA -0.196 4.124 4.320 0.000 0.000 0.204 154 K C 1.222 177.891 176.600 0.114 0.000 1.047 154 K CA 1.595 57.997 56.287 0.191 0.000 0.935 154 K CB -0.691 31.728 32.500 -0.135 0.000 0.728 154 K HN 0.359 nan 8.250 nan 0.000 0.452 155 N N 1.751 120.508 118.700 0.096 0.000 2.348 155 N HA -0.212 4.528 4.740 0.000 0.000 0.185 155 N C 0.952 176.516 175.510 0.091 0.000 1.019 155 N CA 1.106 54.194 53.050 0.063 0.000 0.880 155 N CB -0.298 38.212 38.487 0.037 0.000 0.965 155 N HN 0.385 nan 8.380 nan 0.000 0.437 156 R N 0.331 120.915 120.500 0.140 0.000 2.427 156 R HA 0.295 4.635 4.340 0.000 0.000 0.262 156 R C -0.476 175.999 176.300 0.293 0.000 0.943 156 R CA -0.091 56.102 56.100 0.155 0.000 1.081 156 R CB 0.847 31.158 30.300 0.018 0.000 1.166 156 R HN 0.023 nan 8.270 nan 0.000 0.534 157 V N 2.305 122.401 119.914 0.302 0.000 2.409 157 V HA 0.389 4.509 4.120 0.000 0.000 0.290 157 V C -0.448 175.797 176.094 0.250 0.000 1.017 157 V CA -0.666 61.824 62.300 0.316 0.000 0.841 157 V CB 1.676 33.746 31.823 0.412 0.000 1.003 157 V HN 0.096 nan 8.190 nan 0.000 0.426 158 I N 3.607 124.291 120.570 0.189 0.000 2.433 158 I HA 0.684 4.854 4.170 0.000 0.000 0.292 158 I C 0.813 177.014 176.117 0.139 0.000 1.001 158 I CA -0.285 61.105 61.300 0.150 0.000 1.119 158 I CB 2.029 40.088 38.000 0.098 0.000 1.289 158 I HN 0.643 nan 8.210 nan 0.000 0.438 159 G N 2.313 111.202 108.800 0.148 0.000 2.356 159 G HA2 0.344 4.304 3.960 0.000 0.000 0.298 159 G HA3 0.344 4.304 3.960 0.000 0.000 0.298 159 G C 0.888 175.821 174.900 0.056 0.000 1.145 159 G CA -0.136 45.032 45.100 0.114 0.000 0.850 159 G HN 0.752 nan 8.290 nan 0.000 0.487 160 S N 2.100 117.805 115.700 0.009 0.000 2.400 160 S HA 0.032 4.502 4.470 0.000 0.000 0.232 160 S C 2.164 176.723 174.600 -0.068 0.000 1.025 160 S CA 1.158 59.332 58.200 -0.043 0.000 0.993 160 S CB -0.799 62.353 63.200 -0.079 0.000 0.808 160 S HN 2.116 nan 8.310 nan 0.000 0.478 161 G N 1.014 109.764 108.800 -0.082 0.000 2.684 161 G HA2 -0.392 3.568 3.960 0.000 0.000 0.332 161 G HA3 -0.392 3.568 3.960 0.000 0.000 0.332 161 G C 0.800 175.679 174.900 -0.035 0.000 1.306 161 G CA 0.606 45.687 45.100 -0.031 0.000 1.002 161 G HN 0.921 nan 8.290 nan 0.000 0.545 162 C N 1.009 120.356 119.300 0.078 0.000 2.559 162 C HA 0.295 4.755 4.460 0.000 0.000 0.300 162 C C 2.273 177.312 174.990 0.081 0.000 1.288 162 C CA 0.369 59.456 59.018 0.116 0.000 1.699 162 C CB -1.760 26.061 27.740 0.135 0.000 1.819 162 C HN 0.683 nan 8.230 nan 0.000 0.600 163 N N 1.479 120.210 118.700 0.051 0.000 2.120 163 N HA -0.124 4.616 4.740 0.000 0.000 0.188 163 N C 1.604 177.134 175.510 0.033 0.000 1.024 163 N CA 1.137 54.217 53.050 0.050 0.000 0.852 163 N CB -0.146 38.359 38.487 0.031 0.000 1.003 163 N HN 0.419 nan 8.380 nan 0.000 0.424 164 L N 0.612 121.849 121.223 0.023 0.000 2.056 164 L HA -0.046 4.294 4.340 0.000 0.000 0.207 164 L C 1.013 177.943 176.870 0.100 0.000 1.078 164 L CA 1.883 56.752 54.840 0.048 0.000 0.749 164 L CB -0.840 41.236 42.059 0.029 0.000 0.901 164 L HN 0.137 nan 8.230 nan 0.000 0.433 165 D N -1.081 119.408 120.400 0.149 0.000 2.144 165 D HA -0.143 4.497 4.640 0.000 0.000 0.199 165 D C 2.209 178.599 176.300 0.149 0.000 0.984 165 D CA 1.409 55.512 54.000 0.172 0.000 0.834 165 D CB -0.115 40.803 40.800 0.196 0.000 0.955 165 D HN 0.281 nan 8.370 nan 0.000 0.465 166 S N 0.001 115.744 115.700 0.071 0.000 2.383 166 S HA -0.082 4.388 4.470 0.000 0.000 0.227 166 S C 2.087 176.718 174.600 0.051 0.000 1.026 166 S CA 0.899 59.096 58.200 -0.004 0.000 0.981 166 S CB -0.243 62.844 63.200 -0.188 0.000 0.818 166 S HN 0.371 nan 8.310 nan 0.000 0.472 167 A N 1.726 124.572 122.820 0.045 0.000 1.930 167 A HA -0.036 4.284 4.320 0.000 0.000 0.217 167 A C 2.134 179.786 177.584 0.112 0.000 1.175 167 A CA 1.045 53.114 52.037 0.053 0.000 0.627 167 A CB -0.347 18.676 19.000 0.039 0.000 0.815 167 A HN 0.376 nan 8.150 nan 0.000 0.443 168 R N -2.191 118.392 120.500 0.138 0.000 2.090 168 R HA -0.008 4.332 4.340 0.000 0.000 0.228 168 R C 1.935 178.364 176.300 0.215 0.000 1.110 168 R CA 1.267 57.468 56.100 0.169 0.000 0.973 168 R CB -0.398 29.989 30.300 0.144 0.000 0.869 168 R HN 0.578 nan 8.270 nan 0.000 0.440 169 F N 1.672 121.671 119.950 0.082 0.000 2.095 169 F HA -0.204 4.323 4.527 -0.000 0.000 0.298 169 F C 2.320 178.159 175.800 0.064 0.000 1.104 169 F CA 1.587 59.632 58.000 0.076 0.000 1.232 169 F CB 0.119 39.137 39.000 0.030 0.000 0.987 169 F HN -0.148 nan 8.300 nan 0.000 0.475 170 R N -1.310 119.307 120.500 0.194 0.000 2.115 170 R HA -0.184 4.156 4.340 0.000 0.000 0.226 170 R C 2.109 178.422 176.300 0.022 0.000 1.100 170 R CA 1.366 57.516 56.100 0.084 0.000 0.980 170 R CB -0.963 29.359 30.300 0.037 0.000 0.875 170 R HN 0.442 nan 8.270 nan 0.000 0.445 171 Y N 1.871 122.138 120.300 -0.054 0.000 2.114 171 Y HA -0.196 4.354 4.550 -0.000 0.000 0.284 171 Y C 1.931 177.773 175.900 -0.098 0.000 1.143 171 Y CA 1.475 59.525 58.100 -0.084 0.000 1.135 171 Y CB -0.480 37.942 38.460 -0.063 0.000 0.980 171 Y HN -0.100 nan 8.280 nan 0.000 0.499 172 L N -0.250 120.822 121.223 -0.252 0.000 2.093 172 L HA -0.222 4.118 4.340 0.000 0.000 0.208 172 L C 2.776 179.452 176.870 -0.324 0.000 1.085 172 L CA 1.732 56.336 54.840 -0.393 0.000 0.755 172 L CB -0.542 41.368 42.059 -0.250 0.000 0.904 172 L HN 0.385 nan 8.230 nan 0.000 0.435 173 M N -0.065 119.398 119.600 -0.228 0.000 2.086 173 M HA -0.139 4.341 4.480 0.000 0.000 0.261 173 M C 2.171 178.450 176.300 -0.035 0.000 1.067 173 M CA 2.224 57.512 55.300 -0.020 0.000 1.116 173 M CB -0.478 32.147 32.600 0.041 0.000 1.348 173 M HN 0.244 nan 8.290 nan 0.000 0.407 174 G N -0.060 108.676 108.800 -0.106 0.000 2.442 174 G HA2 -0.265 3.695 3.960 0.000 0.000 0.219 174 G HA3 -0.265 3.695 3.960 0.000 0.000 0.219 174 G C 1.408 176.211 174.900 -0.161 0.000 1.141 174 G CA 0.992 46.027 45.100 -0.109 0.000 0.763 174 G HN 0.581 nan 8.290 nan 0.000 0.554 175 E N 0.714 120.734 120.200 -0.300 0.000 2.077 175 E HA -0.121 4.229 4.350 0.000 0.000 0.193 175 E C 2.603 179.086 176.600 -0.196 0.000 0.989 175 E CA 0.726 56.943 56.400 -0.304 0.000 0.800 175 E CB -0.188 29.221 29.700 -0.486 0.000 0.746 175 E HN 0.389 nan 8.360 nan 0.000 0.452 176 R N -0.439 119.950 120.500 -0.184 0.000 2.115 176 R HA -0.071 4.269 4.340 0.000 0.000 0.230 176 R C 2.002 178.289 176.300 -0.022 0.000 1.111 176 R CA 0.595 56.609 56.100 -0.143 0.000 0.976 176 R CB 0.037 30.190 30.300 -0.246 0.000 0.870 176 R HN 0.131 nan 8.270 nan 0.000 0.445 177 L N -0.919 120.316 121.223 0.020 0.000 2.554 177 L HA 0.241 4.581 4.340 0.000 0.000 0.225 177 L C 0.952 177.829 176.870 0.013 0.000 1.104 177 L CA 0.891 55.762 54.840 0.051 0.000 0.866 177 L CB -0.105 42.004 42.059 0.083 0.000 1.047 177 L HN 0.375 nan 8.230 nan 0.000 0.468 178 G N 0.369 109.157 108.800 -0.019 0.000 2.272 178 G HA2 -0.190 3.770 3.960 0.000 0.000 0.280 178 G HA3 -0.190 3.770 3.960 0.000 0.000 0.280 178 G C -0.140 174.761 174.900 0.003 0.000 1.067 178 G CA 0.394 45.485 45.100 -0.016 0.000 0.902 178 G HN 0.145 nan 8.290 nan 0.000 0.500 179 V N 0.466 120.379 119.914 -0.001 0.000 2.841 179 V HA 0.441 4.561 4.120 0.000 0.000 0.310 179 V C 0.558 176.670 176.094 0.031 0.000 1.090 179 V CA -1.527 60.790 62.300 0.028 0.000 0.930 179 V CB 1.947 33.787 31.823 0.028 0.000 1.014 179 V HN 0.499 nan 8.190 nan 0.000 0.425 180 H N 5.654 124.718 119.070 -0.010 0.000 3.001 180 H HA 0.066 4.622 4.556 0.000 0.000 0.334 180 H C -1.808 173.507 175.328 -0.021 0.000 1.034 180 H CA -0.828 55.217 56.048 -0.005 0.000 1.420 180 H CB 1.910 31.672 29.762 0.001 0.000 1.405 180 H HN 0.349 nan 8.280 nan 0.000 0.593 181 P HA -0.196 nan 4.420 nan 0.000 0.218 181 P C 1.672 179.006 177.300 0.056 0.000 1.146 181 P CA 0.564 63.639 63.100 -0.040 0.000 0.820 181 P CB 0.264 31.922 31.700 -0.071 0.000 0.778 182 L N -1.040 120.378 121.223 0.325 0.000 2.131 182 L HA -0.071 4.269 4.340 0.000 0.000 0.210 182 L C 1.754 178.590 176.870 -0.057 0.000 1.092 182 L CA 1.908 56.826 54.840 0.130 0.000 0.759 182 L CB -1.430 40.690 42.059 0.102 0.000 0.903 182 L HN -0.101 nan 8.230 nan 0.000 0.435 183 S N -2.214 113.464 115.700 -0.037 0.000 2.577 183 S HA 0.106 4.576 4.470 0.000 0.000 0.219 183 S C 0.546 175.011 174.600 -0.225 0.000 0.962 183 S CA -0.398 57.748 58.200 -0.091 0.000 0.921 183 S CB -0.121 63.096 63.200 0.028 0.000 0.789 183 S HN 0.286 nan 8.310 nan 0.000 0.497 184 C N 3.064 122.188 119.300 -0.292 0.000 2.341 184 C HA 0.535 4.995 4.460 0.000 0.000 0.338 184 C C 0.024 174.745 174.990 -0.447 0.000 1.257 184 C CA -0.897 57.987 59.018 -0.223 0.000 1.883 184 C CB -0.006 27.693 27.740 -0.067 0.000 2.334 184 C HN 0.484 nan 8.230 nan 0.000 0.524 185 H N 1.068 120.184 119.070 0.077 0.000 2.529 185 H HA 0.655 5.211 4.556 0.000 0.000 0.348 185 H C 0.038 175.422 175.328 0.093 0.000 1.079 185 H CA -0.069 56.014 56.048 0.059 0.000 1.198 185 H CB 2.036 31.873 29.762 0.126 0.000 1.521 185 H HN 0.959 nan 8.280 nan 0.000 0.514 186 G N 2.099 110.934 108.800 0.058 0.000 2.750 186 G HA2 0.311 4.271 3.960 0.000 0.000 0.298 186 G HA3 0.311 4.271 3.960 0.000 0.000 0.298 186 G C -2.083 172.634 174.900 -0.304 0.000 1.412 186 G CA -0.798 44.319 45.100 0.028 0.000 1.078 186 G HN 0.364 nan 8.290 nan 0.000 0.573 187 W N 1.662 122.796 121.300 -0.278 0.000 2.587 187 W HA 0.591 5.251 4.660 -0.000 0.000 0.324 187 W C -0.251 176.012 176.519 -0.427 0.000 1.040 187 W CA -0.791 56.402 57.345 -0.253 0.000 1.222 187 W CB 2.482 31.845 29.460 -0.163 0.000 1.381 187 W HN 0.350 nan 8.180 nan 0.000 0.483 188 V N 5.605 125.425 119.914 -0.157 0.000 2.370 188 V HA 0.458 4.578 4.120 0.000 0.000 0.283 188 V C -0.381 175.703 176.094 -0.017 0.000 1.023 188 V CA -0.691 61.500 62.300 -0.183 0.000 0.857 188 V CB 0.844 32.608 31.823 -0.099 0.000 0.985 188 V HN 0.316 nan 8.190 nan 0.000 0.443 189 L N 3.309 124.498 121.223 -0.056 0.000 2.256 189 L HA 1.053 5.393 4.340 0.000 0.000 0.261 189 L C 0.720 177.578 176.870 -0.019 0.000 1.022 189 L CA 0.961 55.791 54.840 -0.016 0.000 0.828 189 L CB 1.568 43.581 42.059 -0.077 0.000 1.374 189 L HN 0.881 nan 8.230 nan 0.000 0.436 190 G N 0.326 109.122 108.800 -0.006 0.000 2.498 190 G HA2 -0.209 3.751 3.960 0.000 0.000 0.245 190 G HA3 -0.209 3.751 3.960 0.000 0.000 0.245 190 G C -0.148 174.792 174.900 0.066 0.000 1.204 190 G CA 0.072 45.177 45.100 0.008 0.000 0.933 190 G HN 0.796 nan 8.290 nan 0.000 0.574 191 E N 0.738 120.982 120.200 0.072 0.000 2.415 191 E HA 0.216 4.566 4.350 0.000 0.000 0.263 191 E C 0.218 176.894 176.600 0.126 0.000 0.995 191 E CA -0.043 56.417 56.400 0.100 0.000 0.915 191 E CB 0.202 29.950 29.700 0.079 0.000 0.951 191 E HN 0.676 nan 8.360 nan 0.000 0.449 192 H N 4.016 123.124 119.070 0.063 0.000 3.224 192 H HA 0.377 4.933 4.556 0.000 0.000 0.265 192 H C -0.114 175.244 175.328 0.050 0.000 1.461 192 H CA 1.015 57.097 56.048 0.056 0.000 1.509 192 H CB -0.251 29.540 29.762 0.048 0.000 1.686 192 H HN 0.643 nan 8.280 nan 0.000 0.514 193 G N 3.132 111.817 108.800 -0.192 0.000 2.344 193 G HA2 -0.111 3.849 3.960 0.000 0.000 0.282 193 G HA3 -0.111 3.849 3.960 0.000 0.000 0.282 193 G C -0.171 174.728 174.900 -0.002 0.000 1.281 193 G CA -0.165 44.848 45.100 -0.145 0.000 0.877 193 G HN 0.357 nan 8.290 nan 0.000 0.494 194 D N 0.391 120.824 120.400 0.055 0.000 2.218 194 D HA -0.076 4.564 4.640 0.000 0.000 0.204 194 D C 2.520 178.873 176.300 0.088 0.000 0.976 194 D CA 1.854 55.901 54.000 0.079 0.000 0.853 194 D CB -0.112 40.734 40.800 0.077 0.000 0.939 194 D HN 0.509 nan 8.370 nan 0.000 0.481 195 S N -0.087 115.663 115.700 0.083 0.000 2.631 195 S HA 0.048 4.518 4.470 0.000 0.000 0.217 195 S C 0.854 175.518 174.600 0.106 0.000 0.958 195 S CA -0.385 57.870 58.200 0.092 0.000 0.920 195 S CB -0.437 62.804 63.200 0.069 0.000 0.776 195 S HN 0.159 nan 8.310 nan 0.000 0.517 196 S N 1.070 116.854 115.700 0.141 0.000 2.560 196 S HA 0.351 4.821 4.470 0.000 0.000 0.276 196 S C -0.094 174.554 174.600 0.079 0.000 1.350 196 S CA -0.516 57.769 58.200 0.142 0.000 1.024 196 S CB 0.478 63.804 63.200 0.210 0.000 0.864 196 S HN 0.388 nan 8.310 nan 0.000 0.536 197 V N 3.401 123.256 119.914 -0.097 0.000 2.443 197 V HA 0.484 4.604 4.120 0.000 0.000 0.293 197 V C -2.303 173.504 176.094 -0.479 0.000 1.021 197 V CA -1.785 60.347 62.300 -0.280 0.000 0.848 197 V CB 1.496 33.212 31.823 -0.179 0.000 0.998 197 V HN 0.885 nan 8.190 nan 0.000 0.424 198 P HA 0.248 nan 4.420 nan 0.000 0.287 198 P C -0.534 176.193 177.300 -0.956 0.000 1.281 198 P CA -0.173 62.298 63.100 -1.047 0.000 0.781 198 P CB 1.861 32.667 31.700 -1.490 0.000 0.903 199 V N 5.227 124.744 119.914 -0.660 0.000 2.299 199 V HA 0.065 4.185 4.120 0.000 0.000 0.255 199 V C 1.183 177.089 176.094 -0.315 0.000 1.100 199 V CA -0.186 61.879 62.300 -0.392 0.000 0.938 199 V CB -0.616 31.089 31.823 -0.196 0.000 1.139 199 V HN 0.639 nan 8.190 nan 0.000 0.490 200 W N 2.288 123.568 121.300 -0.035 0.000 2.338 200 W HA -0.229 4.431 4.660 -0.000 0.000 0.304 200 W C 2.645 179.166 176.519 0.004 0.000 1.212 200 W CA 1.385 58.733 57.345 0.004 0.000 1.264 200 W CB -0.534 28.937 29.460 0.018 0.000 1.142 200 W HN 0.686 nan 8.180 nan 0.000 0.512 201 S N -0.292 115.516 115.700 0.180 0.000 2.382 201 S HA -0.067 4.404 4.470 0.000 0.000 0.228 201 S C 1.984 176.627 174.600 0.071 0.000 1.027 201 S CA 1.216 59.479 58.200 0.105 0.000 0.991 201 S CB -1.219 62.020 63.200 0.065 0.000 0.823 201 S HN 0.290 nan 8.310 nan 0.000 0.469 202 G N 1.018 109.850 108.800 0.054 0.000 2.712 202 G HA2 0.236 4.196 3.960 0.000 0.000 0.212 202 G HA3 0.236 4.196 3.960 0.000 0.000 0.212 202 G C 0.507 175.495 174.900 0.146 0.000 1.142 202 G CA -0.352 44.792 45.100 0.074 0.000 0.789 202 G HN 0.461 nan 8.290 nan 0.000 0.535 203 M N 2.294 121.981 119.600 0.144 0.000 2.252 203 M HA 0.181 4.661 4.480 0.000 0.000 0.348 203 M C 0.058 176.442 176.300 0.140 0.000 1.334 203 M CA 0.420 55.824 55.300 0.173 0.000 1.071 203 M CB 0.288 33.006 32.600 0.196 0.000 1.763 203 M HN 0.404 nan 8.290 nan 0.000 0.452 204 N N 1.434 120.236 118.700 0.169 0.000 2.961 204 N HA 0.557 5.297 4.740 0.000 0.000 0.245 204 N C -2.132 173.484 175.510 0.177 0.000 1.404 204 N CA -0.766 52.367 53.050 0.138 0.000 0.880 204 N CB 1.628 40.190 38.487 0.125 0.000 1.461 204 N HN 0.411 nan 8.380 nan 0.000 0.510 205 V N 0.263 120.255 119.914 0.130 0.000 2.656 205 V HA 0.685 4.805 4.120 0.000 0.000 0.307 205 V C 0.849 177.019 176.094 0.127 0.000 1.051 205 V CA -0.047 62.339 62.300 0.143 0.000 0.893 205 V CB 0.921 32.792 31.823 0.079 0.000 0.999 205 V HN 1.220 nan 8.190 nan 0.000 0.426 206 A N 3.508 126.418 122.820 0.151 0.000 2.799 206 A HA -0.018 4.302 4.320 0.000 0.000 0.287 206 A C 1.753 179.377 177.584 0.067 0.000 1.484 206 A CA 1.554 53.650 52.037 0.099 0.000 0.813 206 A CB -1.606 17.436 19.000 0.069 0.000 1.009 206 A HN 2.779 nan 8.150 nan 0.000 0.545 207 G N -3.329 105.512 108.800 0.069 0.000 2.162 207 G HA2 0.076 4.036 3.960 0.000 0.000 0.260 207 G HA3 0.076 4.036 3.960 0.000 0.000 0.260 207 G C 0.959 175.881 174.900 0.037 0.000 0.976 207 G CA 0.930 46.050 45.100 0.033 0.000 0.655 207 G HN 2.424 nan 8.290 nan 0.000 0.533 208 V N 0.414 120.358 119.914 0.049 0.000 2.350 208 V HA 0.781 4.901 4.120 0.000 0.000 0.276 208 V C 0.736 176.852 176.094 0.038 0.000 1.028 208 V CA 0.221 62.543 62.300 0.036 0.000 0.860 208 V CB 1.319 33.160 31.823 0.030 0.000 0.990 208 V HN 1.083 nan 8.190 nan 0.000 0.453 209 S N 6.344 122.063 115.700 0.032 0.000 2.629 209 S HA 0.069 4.539 4.470 0.000 0.000 0.302 209 S C 1.040 175.652 174.600 0.020 0.000 1.244 209 S CA -0.473 57.747 58.200 0.034 0.000 1.098 209 S CB 0.201 63.419 63.200 0.030 0.000 0.858 209 S HN 0.763 nan 8.310 nan 0.000 0.502 210 L N 5.354 126.582 121.223 0.007 0.000 2.141 210 L HA 0.028 4.368 4.340 0.000 0.000 0.209 210 L C 2.312 179.170 176.870 -0.020 0.000 1.094 210 L CA 1.760 56.569 54.840 -0.051 0.000 0.763 210 L CB -1.243 40.726 42.059 -0.150 0.000 0.908 210 L HN 0.729 nan 8.230 nan 0.000 0.437 211 K N -0.809 119.604 120.400 0.022 0.000 2.097 211 K HA -0.111 4.209 4.320 0.000 0.000 0.205 211 K C 1.921 178.534 176.600 0.023 0.000 1.050 211 K CA 1.619 57.927 56.287 0.036 0.000 0.938 211 K CB -0.129 32.418 32.500 0.078 0.000 0.718 211 K HN 0.152 nan 8.250 nan 0.000 0.442 212 T N 0.996 115.564 114.554 0.023 0.000 2.821 212 T HA -0.063 4.287 4.350 0.000 0.000 0.267 212 T C 1.462 176.172 174.700 0.016 0.000 1.046 212 T CA 1.026 63.135 62.100 0.014 0.000 1.139 212 T CB -0.139 68.738 68.868 0.015 0.000 0.871 212 T HN 0.065 nan 8.240 nan 0.000 0.454 213 L N 0.169 121.408 121.223 0.027 0.000 2.141 213 L HA 0.074 4.414 4.340 0.000 0.000 0.209 213 L C 0.814 177.734 176.870 0.084 0.000 1.094 213 L CA 1.584 56.449 54.840 0.042 0.000 0.763 213 L CB -0.259 41.820 42.059 0.032 0.000 0.908 213 L HN 0.331 nan 8.230 nan 0.000 0.437 214 H N -1.381 117.657 119.070 -0.055 0.000 2.607 214 H HA 0.306 4.862 4.556 -0.000 0.000 0.248 214 H C -2.174 173.112 175.328 -0.070 0.000 1.355 214 H CA -1.887 54.124 56.048 -0.062 0.000 1.524 214 H CB 0.845 30.546 29.762 -0.101 0.000 1.563 214 H HN -0.120 nan 8.280 nan 0.000 0.509 215 P HA -0.066 nan 4.420 nan 0.000 0.240 215 P C 0.054 177.245 177.300 -0.182 0.000 1.186 215 P CA 1.062 64.082 63.100 -0.132 0.000 0.755 215 P CB 0.239 31.876 31.700 -0.106 0.000 0.870 216 D N -1.865 118.358 120.400 -0.295 0.000 2.469 216 D HA 0.074 4.714 4.640 0.000 0.000 0.213 216 D C 0.438 176.640 176.300 -0.163 0.000 1.135 216 D CA -0.317 53.543 54.000 -0.234 0.000 0.834 216 D CB 0.446 41.081 40.800 -0.276 0.000 1.009 216 D HN 0.121 nan 8.370 nan 0.000 0.507 217 L N 1.097 122.258 121.223 -0.104 0.000 2.601 217 L HA 0.148 4.488 4.340 0.000 0.000 0.277 217 L C 1.401 177.891 176.870 -0.633 0.000 1.219 217 L CA 1.419 56.141 54.840 -0.197 0.000 0.915 217 L CB 0.174 42.163 42.059 -0.118 0.000 1.160 217 L HN 0.346 nan 8.230 nan 0.000 0.494 218 G N 1.940 110.066 108.800 -1.123 0.000 2.179 218 G HA2 -0.281 3.679 3.960 0.000 0.000 0.260 218 G HA3 -0.281 3.679 3.960 0.000 0.000 0.260 218 G C 0.505 175.010 174.900 -0.658 0.000 0.977 218 G CA 0.379 44.399 45.100 -1.800 0.000 0.641 218 G HN 0.884 nan 8.290 nan 0.000 0.533 219 T N -0.703 113.636 114.554 -0.358 0.000 2.952 219 T HA 0.521 4.871 4.350 0.000 0.000 0.286 219 T C 1.142 175.792 174.700 -0.083 0.000 1.024 219 T CA 0.152 62.151 62.100 -0.169 0.000 1.029 219 T CB 0.979 69.766 68.868 -0.135 0.000 1.094 219 T HN -0.015 nan 8.240 nan 0.000 0.515 220 D N 1.008 121.383 120.400 -0.040 0.000 2.183 220 D HA -0.055 4.585 4.640 0.000 0.000 0.203 220 D C 1.917 178.210 176.300 -0.011 0.000 0.969 220 D CA 1.024 55.017 54.000 -0.012 0.000 0.842 220 D CB 0.171 40.971 40.800 0.001 0.000 0.957 220 D HN 0.677 nan 8.370 nan 0.000 0.484 221 K N 0.791 121.177 120.400 -0.022 0.000 2.418 221 K HA -0.053 4.267 4.320 0.000 0.000 0.195 221 K C 0.424 177.018 176.600 -0.010 0.000 1.035 221 K CA -0.028 56.248 56.287 -0.018 0.000 1.003 221 K CB 0.063 32.546 32.500 -0.028 0.000 0.793 221 K HN -0.198 nan 8.250 nan 0.000 0.494 222 D N 2.897 123.293 120.400 -0.006 0.000 2.455 222 D HA -0.043 4.597 4.640 0.000 0.000 0.265 222 D C 0.255 176.610 176.300 0.091 0.000 1.284 222 D CA 0.425 54.455 54.000 0.050 0.000 0.944 222 D CB 0.829 41.676 40.800 0.079 0.000 1.121 222 D HN 0.153 nan 8.370 nan 0.000 0.525 223 K N 2.619 123.078 120.400 0.099 0.000 2.160 223 K HA -0.182 4.138 4.320 0.000 0.000 0.206 223 K C 1.362 178.014 176.600 0.087 0.000 1.047 223 K CA 1.206 57.543 56.287 0.082 0.000 0.930 223 K CB 0.131 32.682 32.500 0.086 0.000 0.720 223 K HN 0.563 nan 8.250 nan 0.000 0.450 224 E N 0.490 120.792 120.200 0.170 0.000 2.481 224 E HA -0.049 4.301 4.350 0.000 0.000 0.195 224 E C -0.327 176.254 176.600 -0.031 0.000 1.047 224 E CA -0.061 56.391 56.400 0.087 0.000 0.867 224 E CB 0.308 30.136 29.700 0.213 0.000 0.858 224 E HN 0.127 nan 8.360 nan 0.000 0.513 225 Q N -1.287 118.547 119.800 0.057 0.000 2.439 225 Q HA -0.224 4.116 4.340 0.000 0.000 0.325 225 Q C -0.304 175.694 176.000 -0.002 0.000 1.372 225 Q CA 0.611 56.425 55.803 0.018 0.000 0.909 225 Q CB -2.000 26.721 28.738 -0.029 0.000 1.167 225 Q HN 0.524 nan 8.270 nan 0.000 0.418 226 W N 0.502 121.791 121.300 -0.018 0.000 2.465 226 W HA -0.100 4.561 4.660 0.000 0.000 0.268 226 W C 2.175 178.786 176.519 0.153 0.000 1.242 226 W CA 1.336 58.703 57.345 0.037 0.000 1.248 226 W CB 0.019 29.488 29.460 0.014 0.000 1.118 226 W HN 0.343 nan 8.180 nan 0.000 0.587 227 K N 0.703 121.237 120.400 0.223 0.000 2.360 227 K HA -0.195 4.125 4.320 0.000 0.000 0.201 227 K C 1.608 178.422 176.600 0.356 0.000 1.046 227 K CA 1.191 57.691 56.287 0.354 0.000 0.945 227 K CB 0.028 32.642 32.500 0.190 0.000 0.750 227 K HN -0.010 nan 8.250 nan 0.000 0.464 228 E N 0.397 120.708 120.200 0.184 0.000 2.150 228 E HA -0.119 4.231 4.350 0.000 0.000 0.193 228 E C 1.982 178.646 176.600 0.105 0.000 0.985 228 E CA 0.775 57.232 56.400 0.095 0.000 0.814 228 E CB -0.080 29.613 29.700 -0.010 0.000 0.752 228 E HN 0.143 nan 8.360 nan 0.000 0.466 229 V N 0.870 120.865 119.914 0.136 0.000 2.287 229 V HA -0.286 3.834 4.120 0.000 0.000 0.248 229 V C 2.416 178.644 176.094 0.225 0.000 1.053 229 V CA 2.301 64.644 62.300 0.072 0.000 1.027 229 V CB -0.701 31.117 31.823 -0.009 0.000 0.646 229 V HN 0.329 nan 8.190 nan 0.000 0.447 230 H N 0.086 119.395 119.070 0.399 0.000 2.428 230 H HA -0.061 4.495 4.556 0.000 0.000 0.296 230 H C 2.221 177.699 175.328 0.250 0.000 1.062 230 H CA 1.567 57.862 56.048 0.412 0.000 1.350 230 H CB -0.063 29.958 29.762 0.432 0.000 1.403 230 H HN 0.104 nan 8.280 nan 0.000 0.533 231 K N 0.711 121.133 120.400 0.036 0.000 2.057 231 K HA -0.157 4.163 4.320 0.000 0.000 0.207 231 K C 2.164 178.738 176.600 -0.042 0.000 1.049 231 K CA 1.658 57.908 56.287 -0.062 0.000 0.931 231 K CB -0.155 32.362 32.500 0.028 0.000 0.714 231 K HN 0.557 nan 8.250 nan 0.000 0.440 232 Q N -0.025 119.783 119.800 0.013 0.000 2.135 232 Q HA -0.129 4.211 4.340 0.000 0.000 0.204 232 Q C 2.090 178.115 176.000 0.043 0.000 0.981 232 Q CA 1.393 57.210 55.803 0.024 0.000 0.856 232 Q CB 0.007 28.754 28.738 0.016 0.000 0.902 232 Q HN 0.066 nan 8.270 nan 0.000 0.425 233 V N -0.100 119.852 119.914 0.064 0.000 2.343 233 V HA -0.229 3.891 4.120 0.000 0.000 0.247 233 V C 2.190 178.307 176.094 0.038 0.000 1.051 233 V CA 1.399 63.763 62.300 0.105 0.000 1.036 233 V CB -0.397 31.578 31.823 0.252 0.000 0.654 233 V HN 0.197 nan 8.190 nan 0.000 0.451 234 V N -0.278 119.596 119.914 -0.066 0.000 2.343 234 V HA -0.193 3.927 4.120 0.000 0.000 0.247 234 V C 2.457 178.615 176.094 0.106 0.000 1.051 234 V CA 1.793 64.071 62.300 -0.037 0.000 1.036 234 V CB -0.545 31.200 31.823 -0.130 0.000 0.654 234 V HN 0.534 nan 8.190 nan 0.000 0.451 235 E N 0.100 120.360 120.200 0.101 0.000 2.371 235 E HA -0.049 4.301 4.350 0.000 0.000 0.194 235 E C 2.429 179.142 176.600 0.189 0.000 1.012 235 E CA 1.015 57.540 56.400 0.209 0.000 0.860 235 E CB -0.208 29.546 29.700 0.090 0.000 0.811 235 E HN 0.757 nan 8.360 nan 0.000 0.502 236 S N 1.400 117.154 115.700 0.088 0.000 2.359 236 S HA -0.241 4.229 4.470 0.000 0.000 0.223 236 S C 2.265 176.871 174.600 0.009 0.000 1.039 236 S CA 1.587 59.818 58.200 0.050 0.000 1.042 236 S CB -0.418 62.811 63.200 0.048 0.000 0.915 236 S HN 0.226 nan 8.310 nan 0.000 0.439 237 A N 0.962 123.740 122.820 -0.071 0.000 1.917 237 A HA -0.052 4.268 4.320 0.000 0.000 0.219 237 A C 2.075 179.556 177.584 -0.172 0.000 1.182 237 A CA 1.778 53.709 52.037 -0.176 0.000 0.633 237 A CB -1.358 17.441 19.000 -0.335 0.000 0.819 237 A HN 0.742 nan 8.150 nan 0.000 0.448 238 Y N -0.407 119.883 120.300 -0.016 0.000 2.224 238 Y HA -0.147 4.403 4.550 0.000 0.000 0.289 238 Y C 2.488 178.378 175.900 -0.016 0.000 1.146 238 Y CA 1.493 59.584 58.100 -0.015 0.000 1.182 238 Y CB -0.395 38.055 38.460 -0.017 0.000 0.983 238 Y HN 0.510 nan 8.280 nan 0.000 0.524 239 E N 0.554 120.833 120.200 0.131 0.000 2.072 239 E HA -0.132 4.218 4.350 0.000 0.000 0.191 239 E C 2.012 178.625 176.600 0.021 0.000 0.985 239 E CA 1.449 57.889 56.400 0.066 0.000 0.801 239 E CB -0.479 29.252 29.700 0.051 0.000 0.750 239 E HN 0.201 nan 8.360 nan 0.000 0.452 240 V N 0.872 120.783 119.914 -0.005 0.000 2.295 240 V HA -0.241 3.879 4.120 0.000 0.000 0.246 240 V C 2.466 178.519 176.094 -0.069 0.000 1.049 240 V CA 1.898 64.170 62.300 -0.047 0.000 1.024 240 V CB -0.506 31.279 31.823 -0.062 0.000 0.648 240 V HN 0.319 nan 8.190 nan 0.000 0.447 241 I N 0.045 120.586 120.570 -0.049 0.000 2.151 241 I HA -0.330 3.840 4.170 0.000 0.000 0.243 241 I C 2.600 178.713 176.117 -0.007 0.000 1.080 241 I CA 2.150 63.432 61.300 -0.030 0.000 1.339 241 I CB -0.425 37.575 38.000 0.001 0.000 1.039 241 I HN 0.279 nan 8.210 nan 0.000 0.409 242 K N 0.537 120.949 120.400 0.021 0.000 2.097 242 K HA -0.201 4.119 4.320 0.000 0.000 0.206 242 K C 2.027 178.627 176.600 -0.000 0.000 1.049 242 K CA 1.354 57.655 56.287 0.024 0.000 0.933 242 K CB 0.110 32.632 32.500 0.037 0.000 0.717 242 K HN 0.105 nan 8.250 nan 0.000 0.442 243 L N 1.167 122.379 121.223 -0.019 0.000 2.102 243 L HA -0.068 4.272 4.340 0.000 0.000 0.202 243 L C 1.997 178.834 176.870 -0.055 0.000 1.076 243 L CA 1.858 56.681 54.840 -0.030 0.000 0.761 243 L CB -0.453 41.588 42.059 -0.030 0.000 0.921 243 L HN 0.279 nan 8.230 nan 0.000 0.444 244 K N -2.369 117.963 120.400 -0.113 0.000 2.402 244 K HA 0.441 4.761 4.320 0.000 0.000 0.203 244 K C 1.117 177.573 176.600 -0.239 0.000 1.077 244 K CA 0.737 56.910 56.287 -0.190 0.000 1.051 244 K CB 0.722 33.050 32.500 -0.286 0.000 0.907 244 K HN 0.115 nan 8.250 nan 0.000 0.554 245 G N 0.662 109.387 108.800 -0.125 0.000 2.213 245 G HA2 -0.253 3.707 3.960 0.000 0.000 0.226 245 G HA3 -0.253 3.707 3.960 0.000 0.000 0.226 245 G C -0.182 174.829 174.900 0.184 0.000 0.992 245 G CA 0.320 45.459 45.100 0.064 0.000 0.632 245 G HN 0.557 nan 8.290 nan 0.000 0.511 246 Y N -2.231 118.047 120.300 -0.037 0.000 2.972 246 Y HA 0.592 5.142 4.550 -0.000 0.000 0.387 246 Y C -0.392 175.461 175.900 -0.077 0.000 1.212 246 Y CA -0.540 57.523 58.100 -0.061 0.000 1.147 246 Y CB 0.180 38.595 38.460 -0.075 0.000 1.561 246 Y HN 0.909 nan 8.280 nan 0.000 0.454 247 T N -1.392 113.182 114.554 0.034 0.000 2.908 247 T HA 0.702 5.052 4.350 0.000 0.000 0.290 247 T C 0.027 174.724 174.700 -0.005 0.000 1.034 247 T CA 0.021 62.080 62.100 -0.069 0.000 1.010 247 T CB 1.738 70.579 68.868 -0.045 0.000 1.068 247 T HN 1.651 nan 8.240 nan 0.000 0.481 248 S N 0.038 115.635 115.700 -0.173 0.000 3.050 248 S HA 0.082 4.552 4.470 0.000 0.000 0.261 248 S C 1.084 175.501 174.600 -0.305 0.000 1.057 248 S CA -0.530 57.492 58.200 -0.296 0.000 1.012 248 S CB -0.776 62.118 63.200 -0.511 0.000 0.919 248 S HN 0.783 nan 8.310 nan 0.000 0.429 249 W N 3.107 124.421 121.300 0.024 0.000 2.355 249 W HA 0.290 4.950 4.660 -0.000 0.000 0.309 249 W C 2.982 179.493 176.519 -0.013 0.000 1.206 249 W CA 0.882 58.227 57.345 -0.000 0.000 1.284 249 W CB -0.568 28.881 29.460 -0.019 0.000 1.145 249 W HN 0.486 nan 8.180 nan 0.000 0.502 250 A N 0.421 123.336 122.820 0.159 0.000 1.908 250 A HA -0.217 4.103 4.320 0.000 0.000 0.218 250 A C 1.951 179.565 177.584 0.050 0.000 1.181 250 A CA 1.918 54.002 52.037 0.078 0.000 0.627 250 A CB -0.922 18.098 19.000 0.033 0.000 0.818 250 A HN 0.269 nan 8.150 nan 0.000 0.445 251 I N 0.173 120.757 120.570 0.024 0.000 2.252 251 I HA -0.068 4.102 4.170 0.000 0.000 0.245 251 I C 2.350 178.472 176.117 0.008 0.000 1.102 251 I CA 1.523 62.822 61.300 -0.002 0.000 1.385 251 I CB -1.007 36.979 38.000 -0.023 0.000 1.064 251 I HN 0.221 nan 8.210 nan 0.000 0.414 252 G N 0.661 109.474 108.800 0.022 0.000 2.476 252 G HA2 -0.264 3.696 3.960 0.000 0.000 0.218 252 G HA3 -0.264 3.696 3.960 0.000 0.000 0.218 252 G C 1.728 176.665 174.900 0.062 0.000 1.164 252 G CA 1.309 46.437 45.100 0.045 0.000 0.768 252 G HN 0.468 nan 8.290 nan 0.000 0.560 253 L N 0.358 121.631 121.223 0.084 0.000 2.093 253 L HA -0.024 4.316 4.340 0.000 0.000 0.208 253 L C 3.098 179.992 176.870 0.040 0.000 1.085 253 L CA 1.151 56.033 54.840 0.069 0.000 0.755 253 L CB -0.302 41.803 42.059 0.077 0.000 0.904 253 L HN 0.349 nan 8.230 nan 0.000 0.435 254 S N -0.522 115.194 115.700 0.026 0.000 2.368 254 S HA -0.128 4.342 4.470 0.000 0.000 0.224 254 S C 1.973 176.560 174.600 -0.022 0.000 1.029 254 S CA 1.103 59.305 58.200 0.004 0.000 0.988 254 S CB -0.059 63.136 63.200 -0.008 0.000 0.838 254 S HN 0.165 nan 8.310 nan 0.000 0.462 255 V N 2.125 122.028 119.914 -0.018 0.000 2.358 255 V HA -0.107 4.013 4.120 0.000 0.000 0.246 255 V C 2.844 178.927 176.094 -0.019 0.000 1.047 255 V CA 1.718 64.002 62.300 -0.026 0.000 1.035 255 V CB -1.267 30.547 31.823 -0.015 0.000 0.658 255 V HN 0.601 nan 8.190 nan 0.000 0.452 256 A N 0.085 122.908 122.820 0.005 0.000 1.933 256 A HA -0.313 4.007 4.320 0.000 0.000 0.218 256 A C 2.023 179.611 177.584 0.007 0.000 1.175 256 A CA 2.227 54.272 52.037 0.014 0.000 0.628 256 A CB -0.715 18.305 19.000 0.034 0.000 0.814 256 A HN 0.626 nan 8.150 nan 0.000 0.444 257 D N -0.049 120.354 120.400 0.004 0.000 2.104 257 D HA -0.154 4.486 4.640 0.000 0.000 0.194 257 D C 1.826 178.078 176.300 -0.080 0.000 0.994 257 D CA 1.604 55.610 54.000 0.010 0.000 0.830 257 D CB -0.227 40.599 40.800 0.045 0.000 0.959 257 D HN 0.439 nan 8.370 nan 0.000 0.452 258 L N 0.041 121.154 121.223 -0.183 0.000 2.046 258 L HA -0.087 4.253 4.340 0.000 0.000 0.208 258 L C 2.712 179.520 176.870 -0.104 0.000 1.077 258 L CA 1.098 55.776 54.840 -0.270 0.000 0.747 258 L CB -0.728 41.201 42.059 -0.217 0.000 0.896 258 L HN 0.073 nan 8.230 nan 0.000 0.432 259 A N 0.065 122.856 122.820 -0.049 0.000 1.908 259 A HA -0.292 4.028 4.320 0.000 0.000 0.218 259 A C 2.309 179.897 177.584 0.007 0.000 1.181 259 A CA 2.109 54.140 52.037 -0.010 0.000 0.627 259 A CB -0.613 18.387 19.000 0.002 0.000 0.818 259 A HN 0.520 nan 8.150 nan 0.000 0.445 260 E N -0.275 119.934 120.200 0.014 0.000 2.077 260 E HA -0.160 4.190 4.350 0.000 0.000 0.193 260 E C 2.125 178.756 176.600 0.053 0.000 0.989 260 E CA 1.399 57.821 56.400 0.037 0.000 0.800 260 E CB -0.136 29.593 29.700 0.048 0.000 0.746 260 E HN 0.536 nan 8.360 nan 0.000 0.452 261 S N 0.289 116.032 115.700 0.072 0.000 2.382 261 S HA -0.099 4.371 4.470 0.000 0.000 0.228 261 S C 1.906 176.549 174.600 0.072 0.000 1.027 261 S CA 0.936 59.201 58.200 0.110 0.000 0.991 261 S CB -0.137 63.195 63.200 0.220 0.000 0.823 261 S HN 0.295 nan 8.310 nan 0.000 0.469 262 I N 1.080 121.677 120.570 0.044 0.000 2.193 262 I HA -0.130 4.040 4.170 0.000 0.000 0.240 262 I C 2.128 178.265 176.117 0.032 0.000 1.084 262 I CA 0.944 62.266 61.300 0.037 0.000 1.365 262 I CB -0.262 37.753 38.000 0.025 0.000 1.064 262 I HN 0.277 nan 8.210 nan 0.000 0.410 263 M N 0.338 119.955 119.600 0.029 0.000 2.394 263 M HA -0.100 4.380 4.480 0.000 0.000 0.264 263 M C 1.380 177.696 176.300 0.027 0.000 1.073 263 M CA 1.552 56.867 55.300 0.025 0.000 1.111 263 M CB -0.853 31.761 32.600 0.023 0.000 1.401 263 M HN 0.179 nan 8.290 nan 0.000 0.448 264 K N -0.097 120.322 120.400 0.033 0.000 2.455 264 K HA 0.114 4.434 4.320 0.000 0.000 0.206 264 K C 0.038 176.658 176.600 0.033 0.000 1.027 264 K CA -0.253 56.053 56.287 0.032 0.000 1.113 264 K CB 0.095 32.616 32.500 0.035 0.000 0.850 264 K HN 0.115 nan 8.250 nan 0.000 0.503 265 N N 1.715 120.436 118.700 0.035 0.000 2.688 265 N HA -0.197 4.543 4.740 0.000 0.000 0.258 265 N C 0.046 175.580 175.510 0.039 0.000 1.016 265 N CA 0.270 53.341 53.050 0.034 0.000 0.747 265 N CB -1.105 37.397 38.487 0.025 0.000 0.895 265 N HN 0.310 nan 8.380 nan 0.000 0.543 266 L N 0.252 121.507 121.223 0.053 0.000 2.307 266 L HA 0.160 4.500 4.340 0.000 0.000 0.211 266 L C 1.159 178.060 176.870 0.052 0.000 1.099 266 L CA 0.362 55.235 54.840 0.055 0.000 0.816 266 L CB -0.070 42.033 42.059 0.074 0.000 0.952 266 L HN 0.392 nan 8.230 nan 0.000 0.455 267 R N 0.703 121.239 120.500 0.061 0.000 3.423 267 R HA -0.141 4.199 4.340 0.000 0.000 0.271 267 R C -0.106 176.224 176.300 0.050 0.000 1.093 267 R CA 0.299 56.431 56.100 0.053 0.000 0.730 267 R CB -1.525 28.794 30.300 0.032 0.000 1.190 267 R HN 0.380 nan 8.270 nan 0.000 0.437 268 R N 0.012 120.556 120.500 0.073 0.000 2.528 268 R HA 0.420 4.760 4.340 0.000 0.000 0.271 268 R C 0.205 176.496 176.300 -0.015 0.000 1.056 268 R CA -0.584 55.524 56.100 0.013 0.000 1.117 268 R CB 1.186 31.487 30.300 0.002 0.000 1.085 268 R HN -0.113 nan 8.270 nan 0.000 0.530 269 V N 3.895 123.757 119.914 -0.087 0.000 2.350 269 V HA 0.246 4.366 4.120 0.000 0.000 0.276 269 V C -0.063 176.006 176.094 -0.041 0.000 1.028 269 V CA -0.309 61.990 62.300 -0.002 0.000 0.860 269 V CB 0.869 32.722 31.823 0.050 0.000 0.990 269 V HN 0.667 nan 8.190 nan 0.000 0.453 270 H N 5.415 124.635 119.070 0.250 0.000 2.797 270 H HA 0.454 5.010 4.556 0.000 0.000 0.372 270 H C -2.665 172.852 175.328 0.316 0.000 1.168 270 H CA -2.266 53.953 56.048 0.284 0.000 1.163 270 H CB 2.646 32.493 29.762 0.142 0.000 1.778 270 H HN 0.321 nan 8.280 nan 0.000 0.551 271 P HA 0.106 nan 4.420 nan 0.000 0.288 271 P C -0.513 176.916 177.300 0.214 0.000 1.363 271 P CA -0.361 62.958 63.100 0.364 0.000 0.837 271 P CB 0.630 32.565 31.700 0.392 0.000 0.981 272 V N 0.430 120.441 119.914 0.161 0.000 3.040 272 V HA 0.595 4.715 4.120 0.000 0.000 0.312 272 V C -0.005 176.146 176.094 0.095 0.000 1.115 272 V CA -1.136 61.230 62.300 0.109 0.000 0.998 272 V CB 1.744 33.621 31.823 0.091 0.000 1.042 272 V HN 0.264 nan 8.190 nan 0.000 0.433 273 S N 1.685 117.449 115.700 0.107 0.000 2.516 273 S HA 0.566 5.036 4.470 0.000 0.000 0.282 273 S C 0.070 174.752 174.600 0.137 0.000 1.286 273 S CA 0.244 58.531 58.200 0.146 0.000 1.066 273 S CB 0.537 63.863 63.200 0.211 0.000 0.884 273 S HN 1.172 nan 8.310 nan 0.000 0.491 274 T N 2.281 116.833 114.554 -0.004 0.000 2.739 274 T HA 0.363 4.713 4.350 0.000 0.000 0.303 274 T C -1.190 173.011 174.700 -0.831 0.000 1.389 274 T CA -0.748 61.170 62.100 -0.304 0.000 1.001 274 T CB 0.877 69.635 68.868 -0.183 0.000 1.436 274 T HN 0.511 nan 8.240 nan 0.000 0.500 275 M N 3.258 122.089 119.600 -1.281 0.000 2.194 275 M HA 0.256 4.736 4.480 0.000 0.000 0.347 275 M C 0.271 176.267 176.300 -0.508 0.000 1.439 275 M CA -0.128 54.442 55.300 -1.215 0.000 1.131 275 M CB 0.136 32.005 32.600 -1.218 0.000 1.733 275 M HN 0.602 nan 8.290 nan 0.000 0.467 276 I N 2.141 122.519 120.570 -0.319 0.000 3.941 276 I HA 0.269 4.439 4.170 0.000 0.000 0.335 276 I C 0.485 176.531 176.117 -0.118 0.000 1.402 276 I CA -0.338 60.872 61.300 -0.151 0.000 1.112 276 I CB -0.659 37.321 38.000 -0.034 0.000 1.043 276 I HN 0.498 nan 8.210 nan 0.000 0.395 277 K N 2.163 122.473 120.400 -0.151 0.000 2.489 277 K HA 0.361 4.681 4.320 0.000 0.000 0.278 277 K C 1.297 177.828 176.600 -0.114 0.000 1.000 277 K CA 1.193 57.405 56.287 -0.126 0.000 1.012 277 K CB 0.053 32.484 32.500 -0.115 0.000 0.903 277 K HN 0.508 nan 8.250 nan 0.000 0.485 278 G N 2.659 111.393 108.800 -0.110 0.000 2.254 278 G HA2 -0.187 3.773 3.960 0.000 0.000 0.225 278 G HA3 -0.187 3.773 3.960 0.000 0.000 0.225 278 G C -0.545 174.259 174.900 -0.160 0.000 1.003 278 G CA -0.086 44.944 45.100 -0.116 0.000 0.622 278 G HN 0.418 nan 8.290 nan 0.000 0.507 279 L N 0.287 121.399 121.223 -0.185 0.000 2.344 279 L HA 0.678 5.018 4.340 0.000 0.000 0.272 279 L C 1.216 177.940 176.870 -0.245 0.000 1.035 279 L CA -0.840 53.767 54.840 -0.387 0.000 0.807 279 L CB -0.152 41.606 42.059 -0.502 0.000 1.237 279 L HN 0.475 nan 8.230 nan 0.000 0.442 280 Y N 1.255 121.518 120.300 -0.062 0.000 3.305 280 Y HA -0.172 4.378 4.550 0.000 0.000 0.212 280 Y C 1.525 177.394 175.900 -0.051 0.000 1.248 280 Y CA 0.710 58.778 58.100 -0.052 0.000 1.359 280 Y CB -2.037 36.392 38.460 -0.051 0.000 1.407 280 Y HN 0.913 nan 8.280 nan 0.000 0.572 281 G N -0.513 108.293 108.800 0.010 0.000 2.168 281 G HA2 -0.349 3.611 3.960 0.000 0.000 0.263 281 G HA3 -0.349 3.611 3.960 0.000 0.000 0.263 281 G C 0.131 175.018 174.900 -0.022 0.000 0.977 281 G CA 0.203 45.300 45.100 -0.004 0.000 0.659 281 G HN 0.593 nan 8.290 nan 0.000 0.533 282 I N 0.061 120.618 120.570 -0.022 0.000 2.352 282 I HA 0.310 4.480 4.170 0.000 0.000 0.290 282 I C 1.174 177.218 176.117 -0.121 0.000 1.036 282 I CA -0.092 61.167 61.300 -0.068 0.000 1.336 282 I CB 1.369 39.345 38.000 -0.041 0.000 1.407 282 I HN -0.006 nan 8.210 nan 0.000 0.497 283 K N 3.235 123.532 120.400 -0.172 0.000 2.358 283 K HA 0.196 4.516 4.320 0.000 0.000 0.200 283 K C -0.181 176.247 176.600 -0.286 0.000 1.030 283 K CA -0.004 56.174 56.287 -0.182 0.000 1.097 283 K CB 0.473 32.889 32.500 -0.140 0.000 0.862 283 K HN 0.538 nan 8.250 nan 0.000 0.534 284 D N 0.406 120.517 120.400 -0.481 0.000 2.392 284 D HA 0.086 4.726 4.640 0.000 0.000 0.246 284 D C -0.473 175.519 176.300 -0.513 0.000 1.013 284 D CA -0.395 53.130 54.000 -0.792 0.000 0.993 284 D CB 1.344 40.939 40.800 -2.008 0.000 1.219 284 D HN -0.127 nan 8.370 nan 0.000 0.538 285 D N 0.360 120.539 120.400 -0.368 0.000 2.924 285 D HA 0.060 4.700 4.640 0.000 0.000 0.239 285 D C -0.184 176.237 176.300 0.202 0.000 1.198 285 D CA 0.208 54.271 54.000 0.105 0.000 0.958 285 D CB -0.368 40.758 40.800 0.543 0.000 1.169 285 D HN -0.008 nan 8.370 nan 0.000 0.438 286 V N 0.932 120.870 119.914 0.041 0.000 2.637 286 V HA 0.111 4.231 4.120 0.000 0.000 0.296 286 V C 0.478 176.705 176.094 0.222 0.000 1.046 286 V CA -0.153 62.246 62.300 0.166 0.000 1.066 286 V CB 0.411 32.278 31.823 0.072 0.000 0.968 286 V HN 0.098 nan 8.190 nan 0.000 0.483 287 F N 6.221 126.193 119.950 0.037 0.000 2.427 287 F HA 0.713 5.240 4.527 0.000 0.000 0.346 287 F C -0.021 175.807 175.800 0.047 0.000 1.120 287 F CA -0.705 57.318 58.000 0.038 0.000 1.033 287 F CB 1.566 40.619 39.000 0.088 0.000 1.126 287 F HN 0.419 nan 8.300 nan 0.000 0.462 288 L N -0.267 121.038 121.223 0.137 0.000 2.654 288 L HA 0.636 4.976 4.340 0.000 0.000 0.257 288 L C -0.760 176.153 176.870 0.071 0.000 1.093 288 L CA -1.033 53.876 54.840 0.115 0.000 0.903 288 L CB 1.090 43.200 42.059 0.085 0.000 1.520 288 L HN 0.164 nan 8.230 nan 0.000 0.402 289 S N 0.008 115.755 115.700 0.078 0.000 2.528 289 S HA 0.759 5.229 4.470 0.000 0.000 0.277 289 S C -0.307 174.319 174.600 0.043 0.000 1.297 289 S CA -0.348 57.897 58.200 0.075 0.000 1.052 289 S CB 0.857 64.120 63.200 0.104 0.000 0.917 289 S HN 0.523 nan 8.310 nan 0.000 0.492 290 V N 4.885 124.826 119.914 0.045 0.000 3.114 290 V HA 0.438 4.558 4.120 0.000 0.000 0.308 290 V C -2.577 173.540 176.094 0.037 0.000 1.168 290 V CA -2.308 60.002 62.300 0.017 0.000 1.015 290 V CB 2.556 34.386 31.823 0.012 0.000 1.050 290 V HN 0.549 nan 8.190 nan 0.000 0.433 291 P HA 0.291 nan 4.420 nan 0.000 0.271 291 P C -1.178 176.112 177.300 -0.017 0.000 1.233 291 P CA 0.011 63.080 63.100 -0.053 0.000 0.764 291 P CB 0.146 31.566 31.700 -0.467 0.000 0.825 292 C N 4.466 123.809 119.300 0.071 0.000 2.707 292 C HA 0.495 4.955 4.460 0.000 0.000 0.313 292 C C 0.396 175.437 174.990 0.086 0.000 1.209 292 C CA -0.749 58.300 59.018 0.052 0.000 1.635 292 C CB 1.210 28.985 27.740 0.059 0.000 2.206 292 C HN 0.483 nan 8.230 nan 0.000 0.485 293 I N 2.862 123.463 120.570 0.052 0.000 2.396 293 I HA 0.236 4.406 4.170 0.000 0.000 0.289 293 I C -0.694 175.474 176.117 0.086 0.000 1.056 293 I CA 0.026 61.364 61.300 0.062 0.000 1.365 293 I CB 0.346 38.362 38.000 0.027 0.000 1.407 293 I HN 0.298 nan 8.210 nan 0.000 0.509 294 L N 6.365 127.667 121.223 0.133 0.000 2.307 294 L HA 0.788 5.128 4.340 0.000 0.000 0.284 294 L C 0.484 177.411 176.870 0.094 0.000 1.023 294 L CA 0.203 55.118 54.840 0.125 0.000 0.810 294 L CB 1.436 43.605 42.059 0.184 0.000 1.231 294 L HN 0.765 nan 8.230 nan 0.000 0.423 295 G N 1.497 110.335 108.800 0.063 0.000 2.753 295 G HA2 0.258 4.218 3.960 0.000 0.000 0.303 295 G HA3 0.258 4.218 3.960 0.000 0.000 0.303 295 G C -0.099 174.823 174.900 0.036 0.000 1.242 295 G CA 0.153 45.282 45.100 0.049 0.000 0.810 295 G HN 0.505 nan 8.290 nan 0.000 0.515 296 Q N -0.889 118.927 119.800 0.026 0.000 2.369 296 Q HA 0.060 4.400 4.340 0.000 0.000 0.206 296 Q C 0.597 176.604 176.000 0.010 0.000 0.963 296 Q CA 1.533 57.346 55.803 0.018 0.000 0.894 296 Q CB -0.182 28.564 28.738 0.013 0.000 0.965 296 Q HN 0.462 nan 8.270 nan 0.000 0.475 297 N N 0.576 119.282 118.700 0.012 0.000 2.321 297 N HA 0.287 5.027 4.740 0.000 0.000 0.242 297 N C 0.040 175.559 175.510 0.016 0.000 1.141 297 N CA 0.091 53.143 53.050 0.005 0.000 0.864 297 N CB 1.285 39.772 38.487 -0.000 0.000 1.100 297 N HN 0.456 nan 8.380 nan 0.000 0.510 298 G N 1.403 110.220 108.800 0.028 0.000 2.512 298 G HA2 -0.301 3.659 3.960 0.000 0.000 0.254 298 G HA3 -0.301 3.659 3.960 0.000 0.000 0.254 298 G C -0.269 174.657 174.900 0.043 0.000 1.199 298 G CA -0.645 44.480 45.100 0.042 0.000 0.941 298 G HN 0.182 nan 8.290 nan 0.000 0.569 299 I N 2.326 122.922 120.570 0.043 0.000 2.379 299 I HA 0.322 4.492 4.170 0.000 0.000 0.290 299 I C 1.651 177.778 176.117 0.018 0.000 1.063 299 I CA 0.694 62.014 61.300 0.033 0.000 1.351 299 I CB 1.475 39.487 38.000 0.020 0.000 1.410 299 I HN 0.715 nan 8.210 nan 0.000 0.505 300 S N 3.018 118.728 115.700 0.017 0.000 2.497 300 S HA 0.228 4.698 4.470 0.000 0.000 0.218 300 S C 0.082 174.679 174.600 -0.005 0.000 1.023 300 S CA -0.140 58.064 58.200 0.007 0.000 0.913 300 S CB 0.127 63.334 63.200 0.011 0.000 0.800 300 S HN 0.702 nan 8.310 nan 0.000 0.505 301 D N -0.539 119.857 120.400 -0.007 0.000 2.623 301 D HA 0.619 5.259 4.640 0.000 0.000 0.241 301 D C -2.036 174.248 176.300 -0.026 0.000 1.241 301 D CA -0.528 53.459 54.000 -0.021 0.000 0.788 301 D CB 1.456 42.244 40.800 -0.020 0.000 1.413 301 D HN 0.036 nan 8.370 nan 0.000 0.429 302 L N 1.099 122.296 121.223 -0.043 0.000 2.341 302 L HA 0.532 4.872 4.340 0.000 0.000 0.278 302 L C -0.784 176.047 176.870 -0.066 0.000 1.005 302 L CA -0.863 53.946 54.840 -0.051 0.000 0.818 302 L CB 2.027 44.050 42.059 -0.060 0.000 1.259 302 L HN 0.260 nan 8.230 nan 0.000 0.418 303 V N 3.107 122.970 119.914 -0.085 0.000 2.530 303 V HA 0.203 4.323 4.120 0.000 0.000 0.282 303 V C 0.301 176.336 176.094 -0.097 0.000 1.048 303 V CA -0.657 61.573 62.300 -0.115 0.000 0.997 303 V CB 1.085 32.795 31.823 -0.190 0.000 0.987 303 V HN 0.578 nan 8.190 nan 0.000 0.477 304 K N 4.263 124.611 120.400 -0.087 0.000 2.184 304 K HA 0.338 4.658 4.320 0.000 0.000 0.259 304 K C -0.499 176.078 176.600 -0.038 0.000 1.119 304 K CA -0.203 56.049 56.287 -0.059 0.000 0.991 304 K CB 0.761 33.204 32.500 -0.095 0.000 1.522 304 K HN 0.502 nan 8.250 nan 0.000 0.405 305 V N 2.399 122.307 119.914 -0.010 0.000 2.673 305 V HA -0.037 4.083 4.120 0.000 0.000 0.303 305 V C 0.589 176.701 176.094 0.031 0.000 1.046 305 V CA 0.136 62.403 62.300 -0.055 0.000 1.126 305 V CB 1.085 32.830 31.823 -0.129 0.000 0.934 305 V HN 0.629 nan 8.190 nan 0.000 0.487 306 T N 7.347 121.892 114.554 -0.014 0.000 2.780 306 T HA 0.560 4.910 4.350 0.000 0.000 0.294 306 T C -0.209 174.499 174.700 0.013 0.000 0.949 306 T CA -0.113 61.998 62.100 0.018 0.000 1.074 306 T CB 0.227 69.090 68.868 -0.008 0.000 0.910 306 T HN 0.361 nan 8.240 nan 0.000 0.501 307 L N 2.859 124.108 121.223 0.044 0.000 2.333 307 L HA 0.545 4.885 4.340 0.000 0.000 0.269 307 L C 1.139 178.024 176.870 0.025 0.000 1.010 307 L CA -1.252 53.593 54.840 0.009 0.000 0.818 307 L CB 1.833 43.872 42.059 -0.034 0.000 1.306 307 L HN 0.653 nan 8.230 nan 0.000 0.430 308 T N -2.543 112.026 114.554 0.025 0.000 2.813 308 T HA 0.031 4.381 4.350 0.000 0.000 0.297 308 T C 1.291 176.010 174.700 0.031 0.000 1.036 308 T CA -0.085 62.035 62.100 0.034 0.000 1.044 308 T CB 1.135 70.033 68.868 0.050 0.000 0.993 308 T HN 0.764 nan 8.240 nan 0.000 0.535 309 S N -0.433 115.285 115.700 0.030 0.000 2.419 309 S HA -0.185 4.285 4.470 0.000 0.000 0.233 309 S C 1.796 176.414 174.600 0.029 0.000 1.016 309 S CA 1.257 59.474 58.200 0.029 0.000 0.974 309 S CB -0.701 62.514 63.200 0.025 0.000 0.786 309 S HN 0.848 nan 8.310 nan 0.000 0.492 310 E N 1.190 121.412 120.200 0.037 0.000 2.028 310 E HA -0.150 4.200 4.350 0.000 0.000 0.191 310 E C 2.139 178.764 176.600 0.041 0.000 0.988 310 E CA 1.247 57.675 56.400 0.046 0.000 0.799 310 E CB -0.163 29.575 29.700 0.064 0.000 0.755 310 E HN 0.731 nan 8.360 nan 0.000 0.447 311 E N 0.369 120.592 120.200 0.040 0.000 2.085 311 E HA -0.261 4.089 4.350 0.000 0.000 0.194 311 E C 2.064 178.632 176.600 -0.053 0.000 0.994 311 E CA 1.453 57.852 56.400 -0.003 0.000 0.801 311 E CB -0.071 29.620 29.700 -0.015 0.000 0.743 311 E HN 0.330 nan 8.360 nan 0.000 0.453 312 E N 0.643 120.821 120.200 -0.036 0.000 2.072 312 E HA -0.157 4.193 4.350 0.000 0.000 0.190 312 E C 2.080 178.662 176.600 -0.031 0.000 0.982 312 E CA 0.874 57.241 56.400 -0.056 0.000 0.803 312 E CB -0.083 29.631 29.700 0.024 0.000 0.755 312 E HN 0.210 nan 8.360 nan 0.000 0.453 313 A N 1.501 124.322 122.820 0.001 0.000 1.892 313 A HA -0.248 4.072 4.320 0.000 0.000 0.218 313 A C 2.230 179.816 177.584 0.004 0.000 1.188 313 A CA 1.888 53.932 52.037 0.011 0.000 0.631 313 A CB -0.645 18.368 19.000 0.023 0.000 0.822 313 A HN 0.233 nan 8.150 nan 0.000 0.447 314 R N -1.444 119.057 120.500 0.000 0.000 2.105 314 R HA -0.114 4.226 4.340 0.000 0.000 0.239 314 R C 2.100 178.387 176.300 -0.022 0.000 1.135 314 R CA 1.437 57.539 56.100 0.003 0.000 0.967 314 R CB -0.449 29.856 30.300 0.009 0.000 0.861 314 R HN 0.497 nan 8.270 nan 0.000 0.442 315 L N 1.237 122.419 121.223 -0.070 0.000 2.072 315 L HA -0.123 4.217 4.340 0.000 0.000 0.205 315 L C 2.117 178.952 176.870 -0.059 0.000 1.079 315 L CA 1.815 56.591 54.840 -0.107 0.000 0.752 315 L CB -0.336 41.575 42.059 -0.247 0.000 0.906 315 L HN -0.073 nan 8.230 nan 0.000 0.436 316 K N -0.142 120.238 120.400 -0.035 0.000 2.148 316 K HA -0.229 4.091 4.320 0.000 0.000 0.204 316 K C 2.213 178.825 176.600 0.020 0.000 1.050 316 K CA 1.677 57.967 56.287 0.005 0.000 0.942 316 K CB -0.180 32.332 32.500 0.020 0.000 0.724 316 K HN 0.295 nan 8.250 nan 0.000 0.446 317 K N -0.194 120.217 120.400 0.019 0.000 2.097 317 K HA -0.078 4.242 4.320 0.000 0.000 0.205 317 K C 2.134 178.760 176.600 0.043 0.000 1.050 317 K CA 1.518 57.826 56.287 0.035 0.000 0.938 317 K CB -0.305 32.217 32.500 0.036 0.000 0.718 317 K HN 0.164 nan 8.250 nan 0.000 0.442 318 S N -0.344 115.376 115.700 0.033 0.000 2.402 318 S HA -0.060 4.410 4.470 0.000 0.000 0.229 318 S C 1.867 176.502 174.600 0.059 0.000 1.021 318 S CA 1.051 59.278 58.200 0.044 0.000 0.974 318 S CB -0.234 62.984 63.200 0.030 0.000 0.800 318 S HN 0.463 nan 8.310 nan 0.000 0.484 319 A N 1.051 123.901 122.820 0.050 0.000 1.968 319 A HA 0.006 4.326 4.320 0.000 0.000 0.217 319 A C 1.869 179.520 177.584 0.113 0.000 1.169 319 A CA 1.474 53.553 52.037 0.070 0.000 0.638 319 A CB -0.587 18.436 19.000 0.038 0.000 0.812 319 A HN 0.520 nan 8.150 nan 0.000 0.446 320 D N -0.398 120.061 120.400 0.098 0.000 2.117 320 D HA -0.079 4.561 4.640 0.000 0.000 0.198 320 D C 1.990 178.376 176.300 0.144 0.000 0.982 320 D CA 1.807 55.888 54.000 0.134 0.000 0.828 320 D CB -0.635 40.222 40.800 0.094 0.000 0.967 320 D HN 0.349 nan 8.370 nan 0.000 0.464 321 T N 1.433 116.047 114.554 0.101 0.000 2.684 321 T HA -0.125 4.225 4.350 0.000 0.000 0.267 321 T C 1.865 176.617 174.700 0.087 0.000 1.036 321 T CA 0.506 62.655 62.100 0.081 0.000 1.148 321 T CB -0.202 68.705 68.868 0.065 0.000 0.863 321 T HN -0.002 nan 8.240 nan 0.000 0.436 322 L N 0.329 121.616 121.223 0.107 0.000 2.012 322 L HA -0.022 4.318 4.340 0.000 0.000 0.210 322 L C 2.099 179.047 176.870 0.129 0.000 1.073 322 L CA 1.512 56.416 54.840 0.108 0.000 0.748 322 L CB -1.398 40.735 42.059 0.125 0.000 0.891 322 L HN 0.547 nan 8.230 nan 0.000 0.431 323 W N 0.442 121.729 121.300 -0.022 0.000 2.342 323 W HA -0.186 4.474 4.660 0.000 0.000 0.297 323 W C 1.978 178.483 176.519 -0.023 0.000 1.213 323 W CA 1.231 58.549 57.345 -0.044 0.000 1.251 323 W CB -0.218 29.227 29.460 -0.026 0.000 1.136 323 W HN 0.306 nan 8.180 nan 0.000 0.526 324 G N 0.945 109.757 108.800 0.020 0.000 2.450 324 G HA2 -0.261 3.699 3.960 0.000 0.000 0.220 324 G HA3 -0.261 3.699 3.960 0.000 0.000 0.220 324 G C 1.448 176.255 174.900 -0.155 0.000 1.130 324 G CA 1.195 46.246 45.100 -0.081 0.000 0.760 324 G HN 0.329 nan 8.290 nan 0.000 0.557 325 I N -0.330 120.170 120.570 -0.117 0.000 2.339 325 I HA -0.090 4.080 4.170 0.000 0.000 0.245 325 I C 2.959 178.977 176.117 -0.165 0.000 1.096 325 I CA 0.647 61.885 61.300 -0.103 0.000 1.408 325 I CB -0.309 37.665 38.000 -0.044 0.000 1.092 325 I HN 0.175 nan 8.210 nan 0.000 0.423 326 Q N 0.994 120.653 119.800 -0.235 0.000 2.077 326 Q HA -0.315 4.025 4.340 0.000 0.000 0.206 326 Q C 2.185 177.946 176.000 -0.399 0.000 0.989 326 Q CA 1.974 57.604 55.803 -0.289 0.000 0.853 326 Q CB -0.308 28.112 28.738 -0.530 0.000 0.907 326 Q HN 0.360 nan 8.270 nan 0.000 0.418 327 K N 0.483 120.403 120.400 -0.801 0.000 2.152 327 K HA -0.195 4.125 4.320 0.000 0.000 0.206 327 K C 1.652 178.077 176.600 -0.291 0.000 1.048 327 K CA 1.204 57.062 56.287 -0.715 0.000 0.933 327 K CB 0.201 32.152 32.500 -0.914 0.000 0.721 327 K HN 0.123 nan 8.250 nan 0.000 0.447 328 E N 0.439 120.516 120.200 -0.205 0.000 2.216 328 E HA -0.057 4.293 4.350 0.000 0.000 0.192 328 E C 0.235 176.811 176.600 -0.041 0.000 0.988 328 E CA 0.139 56.479 56.400 -0.100 0.000 0.834 328 E CB -0.084 29.572 29.700 -0.074 0.000 0.772 328 E HN 0.150 nan 8.360 nan 0.000 0.479 329 L N 1.781 123.008 121.223 0.007 0.000 2.559 329 L HA -0.080 4.260 4.340 0.000 0.000 0.282 329 L C 0.292 177.212 176.870 0.083 0.000 1.232 329 L CA 0.899 55.818 54.840 0.130 0.000 0.885 329 L CB -0.109 42.148 42.059 0.329 0.000 1.131 329 L HN -0.056 nan 8.230 nan 0.000 0.498 330 Q N 3.491 123.345 119.800 0.090 0.000 2.290 330 Q HA 0.622 4.962 4.340 0.000 0.000 0.269 330 Q C -1.303 174.732 176.000 0.059 0.000 1.016 330 Q CA -0.380 55.385 55.803 -0.063 0.000 0.754 330 Q CB 1.226 29.921 28.738 -0.071 0.000 1.247 330 Q HN 0.324 nan 8.270 nan 0.000 0.451 331 F N 0.000 119.937 119.950 -0.022 0.000 2.286 331 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 331 F CA 0.000 57.986 58.000 -0.023 0.000 1.383 331 F CB 0.000 38.983 39.000 -0.028 0.000 1.145 331 F HN 0.000 nan 8.300 nan 0.000 0.574