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 3i9e_1_D DATA FIRST_RESID 2 DATA SEQUENCE AVKKFKPYTP SRRFMTVADF SEITKTEPEK SLVKPLKKTG GRNNQGRITV DATA SEQUENCE RFRGGGHKRL YRIIDFKRWD KVGIPAKVAA IEYDPNRSAR IALLHYVDGE DATA SEQUENCE KRYIIAPDGL QVGQQVVAGP DAPIQVGNAL PLRFIPVGTV VHAVELEPKK DATA SEQUENCE GAKLARAAGT SAQIQGREGD YVILRLPSGE LRKVHGECYA TVGAVGNADH DATA SEQUENCE KNIVLGKAGR SRWLGRRPHV RGAAMNPVDH PHGGGEGRAP RGRPPASPWG DATA SEQUENCE WQTKGLKTRK RRKPSSRFII AR 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.547 177.584 -0.062 0.000 1.274 2 A CA 0.000 52.003 52.037 -0.057 0.000 0.836 2 A CB 0.000 18.951 19.000 -0.082 0.000 0.831 3 V N 0.888 120.746 119.914 -0.094 0.000 3.205 3 V HA -0.088 4.032 4.120 -0.000 0.000 0.437 3 V C -0.179 175.859 176.094 -0.093 0.000 0.680 3 V CA 0.541 62.790 62.300 -0.085 0.000 1.948 3 V CB -1.639 30.159 31.823 -0.041 0.000 2.424 3 V HN 0.950 nan 8.190 nan 0.000 0.489 4 K N 2.408 122.727 120.400 -0.135 0.000 2.469 4 K HA 0.396 4.716 4.320 -0.000 0.000 0.274 4 K C 0.084 176.555 176.600 -0.215 0.000 0.983 4 K CA 0.212 56.379 56.287 -0.200 0.000 0.974 4 K CB 0.575 32.917 32.500 -0.262 0.000 0.913 4 K HN 0.546 nan 8.250 nan 0.000 0.493 5 K N 1.231 121.466 120.400 -0.275 0.000 2.313 5 K HA 0.611 4.931 4.320 -0.000 0.000 0.235 5 K C -1.392 174.991 176.600 -0.363 0.000 1.035 5 K CA -0.555 55.637 56.287 -0.159 0.000 0.868 5 K CB 0.831 33.303 32.500 -0.046 0.000 1.232 5 K HN 0.339 nan 8.250 nan 0.000 0.459 6 F N 0.286 120.268 119.950 0.053 0.000 2.613 6 F HA 0.451 4.978 4.527 -0.000 0.000 0.310 6 F C -0.118 175.724 175.800 0.070 0.000 1.085 6 F CA -0.898 57.155 58.000 0.089 0.000 0.945 6 F CB 2.035 41.063 39.000 0.046 0.000 1.298 6 F HN 0.168 nan 8.300 nan 0.000 0.455 7 K N 2.690 123.313 120.400 0.372 0.000 2.154 7 K HA 0.290 4.610 4.320 -0.000 0.000 0.264 7 K C -2.351 174.380 176.600 0.218 0.000 1.008 7 K CA -1.609 54.826 56.287 0.247 0.000 0.937 7 K CB 0.703 33.347 32.500 0.241 0.000 1.002 7 K HN 0.213 nan 8.250 nan 0.000 0.469 8 P HA -0.007 nan 4.420 nan 0.000 0.241 8 P C -0.882 176.434 177.300 0.027 0.000 1.760 8 P CA 0.105 63.169 63.100 -0.059 0.000 1.081 8 P CB -0.553 31.078 31.700 -0.114 0.000 1.975 9 Y N -0.017 120.268 120.300 -0.025 0.000 2.571 9 Y HA 0.522 5.072 4.550 -0.000 0.000 0.275 9 Y C 0.332 176.213 175.900 -0.032 0.000 1.179 9 Y CA -1.026 57.063 58.100 -0.018 0.000 1.242 9 Y CB -0.147 38.317 38.460 0.007 0.000 1.126 9 Y HN 0.166 nan 8.280 nan 0.000 0.524 10 T N 1.684 116.121 114.554 -0.194 0.000 4.045 10 T HA 0.224 4.574 4.350 -0.000 0.000 0.399 10 T C -3.446 171.126 174.700 -0.212 0.000 1.270 10 T CA -1.288 60.702 62.100 -0.183 0.000 1.126 10 T CB 1.484 70.210 68.868 -0.236 0.000 1.272 10 T HN -0.010 nan 8.240 nan 0.000 0.472 11 P HA 0.156 nan 4.420 nan 0.000 0.266 11 P C 0.770 177.980 177.300 -0.150 0.000 1.193 11 P CA 1.406 64.421 63.100 -0.142 0.000 0.770 11 P CB 1.069 32.722 31.700 -0.077 0.000 0.836 12 S N 1.691 117.306 115.700 -0.141 0.000 1.356 12 S HA -0.267 4.203 4.470 -0.000 0.000 0.247 12 S C 1.197 175.688 174.600 -0.182 0.000 0.644 12 S CA 0.788 58.932 58.200 -0.094 0.000 1.137 12 S CB -2.192 60.950 63.200 -0.096 0.000 1.260 12 S HN 0.626 nan 8.310 nan 0.000 0.500 13 R N 3.463 123.780 120.500 -0.305 0.000 3.385 13 R HA 0.222 4.562 4.340 -0.000 0.000 0.236 13 R C 1.882 177.956 176.300 -0.376 0.000 1.663 13 R CA 0.528 56.352 56.100 -0.460 0.000 1.444 13 R CB -0.267 29.600 30.300 -0.722 0.000 1.218 13 R HN 0.813 nan 8.270 nan 0.000 0.575 14 R N -2.103 118.231 120.500 -0.277 0.000 2.197 14 R HA 0.104 4.444 4.340 -0.000 0.000 0.188 14 R C 1.202 177.390 176.300 -0.187 0.000 1.015 14 R CA -0.009 55.920 56.100 -0.286 0.000 1.132 14 R CB -0.498 29.495 30.300 -0.512 0.000 1.134 14 R HN 0.149 nan 8.270 nan 0.000 0.560 15 F N 1.889 121.828 119.950 -0.019 0.000 2.558 15 F HA 0.218 4.745 4.527 -0.000 0.000 0.298 15 F C 1.480 177.290 175.800 0.016 0.000 1.119 15 F CA -0.277 57.722 58.000 -0.002 0.000 1.451 15 F CB 0.202 39.187 39.000 -0.025 0.000 1.091 15 F HN 0.017 nan 8.300 nan 0.000 0.563 16 M N 0.881 120.572 119.600 0.151 0.000 2.250 16 M HA 0.030 4.510 4.480 -0.000 0.000 0.337 16 M C -0.302 176.156 176.300 0.264 0.000 1.161 16 M CA 1.069 56.436 55.300 0.112 0.000 1.088 16 M CB 0.486 33.036 32.600 -0.084 0.000 1.639 16 M HN -0.161 nan 8.290 nan 0.000 0.447 17 T N 4.477 119.172 114.554 0.235 0.000 2.921 17 T HA 0.584 4.934 4.350 -0.000 0.000 0.297 17 T C -1.247 173.596 174.700 0.239 0.000 1.013 17 T CA -0.587 61.661 62.100 0.247 0.000 0.990 17 T CB 1.305 70.252 68.868 0.133 0.000 1.023 17 T HN 0.509 nan 8.240 nan 0.000 0.447 18 V N 3.027 123.096 119.914 0.258 0.000 2.850 18 V HA 0.852 4.972 4.120 -0.000 0.000 0.315 18 V C 0.733 176.842 176.094 0.024 0.000 1.064 18 V CA -0.732 61.702 62.300 0.223 0.000 0.979 18 V CB 1.791 33.822 31.823 0.346 0.000 1.039 18 V HN 1.086 nan 8.190 nan 0.000 0.452 19 A N 1.804 124.593 122.820 -0.051 0.000 2.296 19 A HA 0.469 4.789 4.320 -0.000 0.000 0.264 19 A C -0.306 176.813 177.584 -0.776 0.000 1.097 19 A CA -0.080 51.750 52.037 -0.345 0.000 0.811 19 A CB 0.205 19.021 19.000 -0.306 0.000 1.072 19 A HN 0.876 nan 8.150 nan 0.000 0.495 20 D N -0.808 119.171 120.400 -0.700 0.000 2.381 20 D HA 0.494 5.134 4.640 -0.000 0.000 0.235 20 D C -1.060 174.860 176.300 -0.633 0.000 1.068 20 D CA -0.312 53.340 54.000 -0.580 0.000 0.832 20 D CB 0.245 40.896 40.800 -0.248 0.000 1.101 20 D HN 0.237 nan 8.370 nan 0.000 0.515 21 F N 2.475 122.448 119.950 0.039 0.000 2.987 21 F HA 0.173 4.700 4.527 0.000 0.000 0.302 21 F C 1.972 177.788 175.800 0.027 0.000 1.221 21 F CA -0.485 57.542 58.000 0.045 0.000 1.307 21 F CB -0.074 38.944 39.000 0.030 0.000 1.108 21 F HN 0.321 nan 8.300 nan 0.000 0.521 22 S N -1.033 114.705 115.700 0.064 0.000 2.362 22 S HA -0.121 4.349 4.470 -0.000 0.000 0.221 22 S C 1.697 176.333 174.600 0.061 0.000 1.032 22 S CA 0.688 58.920 58.200 0.053 0.000 0.973 22 S CB -0.191 63.015 63.200 0.010 0.000 0.849 22 S HN 0.281 nan 8.310 nan 0.000 0.465 23 E N 1.188 121.420 120.200 0.053 0.000 2.455 23 E HA 0.058 4.408 4.350 -0.000 0.000 0.202 23 E C 0.101 176.746 176.600 0.075 0.000 1.045 23 E CA 0.214 56.645 56.400 0.052 0.000 0.872 23 E CB -0.328 29.398 29.700 0.043 0.000 0.792 23 E HN 0.514 nan 8.360 nan 0.000 0.542 24 I N 2.079 122.719 120.570 0.117 0.000 2.347 24 I HA -0.025 4.145 4.170 -0.000 0.000 0.294 24 I C 0.775 176.934 176.117 0.070 0.000 1.090 24 I CA 0.071 61.443 61.300 0.120 0.000 1.314 24 I CB 0.006 38.111 38.000 0.175 0.000 1.423 24 I HN -0.215 nan 8.210 nan 0.000 0.503 25 T N 6.887 121.466 114.554 0.041 0.000 2.902 25 T HA 0.005 4.355 4.350 -0.000 0.000 0.301 25 T C 0.687 175.399 174.700 0.019 0.000 1.012 25 T CA -0.397 61.715 62.100 0.018 0.000 1.151 25 T CB -0.064 68.801 68.868 -0.006 0.000 0.946 25 T HN 0.427 nan 8.240 nan 0.000 0.542 26 K N 4.387 124.797 120.400 0.017 0.000 1.953 26 K HA -0.030 4.290 4.320 -0.000 0.000 0.236 26 K C 0.978 177.583 176.600 0.009 0.000 1.294 26 K CA 0.483 56.778 56.287 0.013 0.000 1.409 26 K CB -0.628 31.878 32.500 0.009 0.000 0.816 26 K HN 0.609 nan 8.250 nan 0.000 0.419 27 T N 0.197 114.759 114.554 0.013 0.000 3.425 27 T HA 0.020 4.370 4.350 -0.000 0.000 0.225 27 T C 0.057 174.766 174.700 0.015 0.000 0.992 27 T CA 0.587 62.695 62.100 0.014 0.000 1.174 27 T CB 0.153 69.029 68.868 0.014 0.000 1.240 27 T HN 0.605 nan 8.240 nan 0.000 0.350 28 E N 1.073 121.285 120.200 0.021 0.000 3.466 28 E HA -0.173 4.177 4.350 -0.000 0.000 0.425 28 E C -2.124 174.491 176.600 0.026 0.000 1.529 28 E CA 1.440 57.843 56.400 0.005 0.000 1.326 28 E CB -2.674 27.003 29.700 -0.039 0.000 1.408 28 E HN 0.510 nan 8.360 nan 0.000 0.411 29 P HA -0.107 nan 4.420 nan 0.000 0.255 29 P C -0.109 177.224 177.300 0.055 0.000 1.151 29 P CA 0.972 64.088 63.100 0.026 0.000 0.767 29 P CB 0.360 32.070 31.700 0.017 0.000 0.736 30 E N 2.431 122.671 120.200 0.067 0.000 2.585 30 E HA 0.050 4.400 4.350 -0.000 0.000 0.256 30 E C 0.220 176.890 176.600 0.117 0.000 1.383 30 E CA -0.057 56.411 56.400 0.113 0.000 1.029 30 E CB 0.364 30.102 29.700 0.065 0.000 1.044 30 E HN 0.268 nan 8.360 nan 0.000 0.595 31 K N 0.405 120.917 120.400 0.188 0.000 2.334 31 K HA 0.203 4.523 4.320 -0.000 0.000 0.265 31 K C -0.505 176.153 176.600 0.098 0.000 1.039 31 K CA -0.120 56.262 56.287 0.159 0.000 0.920 31 K CB 0.692 33.343 32.500 0.251 0.000 1.160 31 K HN 0.269 nan 8.250 nan 0.000 0.451 32 S N 3.504 119.237 115.700 0.054 0.000 2.687 32 S HA 0.084 4.554 4.470 -0.000 0.000 0.248 32 S C 0.982 175.601 174.600 0.032 0.000 1.390 32 S CA 0.242 58.459 58.200 0.028 0.000 0.963 32 S CB -0.061 63.151 63.200 0.021 0.000 0.957 32 S HN 0.771 nan 8.310 nan 0.000 0.584 33 L N -1.250 119.983 121.223 0.016 0.000 5.414 33 L HA -0.215 4.125 4.340 -0.000 0.000 0.053 33 L C 0.588 177.463 176.870 0.009 0.000 3.270 33 L CA 1.129 55.978 54.840 0.015 0.000 1.296 33 L CB -1.258 40.817 42.059 0.027 0.000 3.113 33 L HN 0.494 nan 8.230 nan 0.000 1.031 34 V N 4.099 124.033 119.914 0.034 0.000 2.399 34 V HA 0.168 4.288 4.120 -0.000 0.000 0.245 34 V C 0.291 176.361 176.094 -0.041 0.000 1.089 34 V CA 1.258 63.573 62.300 0.025 0.000 1.196 34 V CB -1.506 30.389 31.823 0.120 0.000 1.221 34 V HN 0.580 nan 8.190 nan 0.000 0.482 35 K N 3.403 123.735 120.400 -0.112 0.000 3.761 35 K HA -0.146 4.174 4.320 -0.000 0.000 0.608 35 K C -2.927 173.615 176.600 -0.097 0.000 2.573 35 K CA -0.042 56.129 56.287 -0.192 0.000 1.978 35 K CB -1.346 30.884 32.500 -0.450 0.000 2.706 35 K HN 0.444 nan 8.250 nan 0.000 0.171 36 P HA 0.519 nan 4.420 nan 0.000 0.288 36 P C -0.708 176.585 177.300 -0.011 0.000 1.297 36 P CA -0.871 62.173 63.100 -0.094 0.000 0.864 36 P CB 0.842 32.499 31.700 -0.072 0.000 1.237 37 L N -0.042 121.214 121.223 0.056 0.000 2.303 37 L HA 0.499 4.839 4.340 -0.000 0.000 0.266 37 L C 0.581 177.501 176.870 0.083 0.000 1.011 37 L CA -1.158 53.730 54.840 0.080 0.000 0.818 37 L CB 1.498 43.635 42.059 0.130 0.000 1.326 37 L HN 0.277 nan 8.230 nan 0.000 0.435 38 K N 2.470 122.900 120.400 0.050 0.000 2.451 38 K HA 0.052 4.372 4.320 -0.000 0.000 0.280 38 K C -0.540 176.083 176.600 0.037 0.000 1.020 38 K CA -0.043 56.267 56.287 0.038 0.000 1.008 38 K CB 0.618 33.129 32.500 0.020 0.000 0.917 38 K HN 0.460 nan 8.250 nan 0.000 0.478 39 K N 3.672 124.097 120.400 0.041 0.000 2.263 39 K HA 0.127 4.447 4.320 -0.000 0.000 0.272 39 K C -1.093 175.507 176.600 -0.001 0.000 1.033 39 K CA -0.452 55.842 56.287 0.012 0.000 0.884 39 K CB 1.155 33.684 32.500 0.048 0.000 1.107 39 K HN 0.508 nan 8.250 nan 0.000 0.460 40 T N 3.240 117.780 114.554 -0.024 0.000 2.855 40 T HA 0.173 4.523 4.350 -0.000 0.000 0.290 40 T C 0.253 174.946 174.700 -0.012 0.000 0.941 40 T CA -0.402 61.688 62.100 -0.015 0.000 1.030 40 T CB 0.656 69.511 68.868 -0.023 0.000 0.935 40 T HN 0.700 nan 8.240 nan 0.000 0.564 41 G N 1.539 110.341 108.800 0.004 0.000 2.395 41 G HA2 0.603 4.563 3.960 -0.000 0.000 0.283 41 G HA3 0.603 4.563 3.960 -0.000 0.000 0.283 41 G C -0.034 174.872 174.900 0.011 0.000 1.178 41 G CA -0.636 44.473 45.100 0.014 0.000 0.837 41 G HN 0.907 nan 8.290 nan 0.000 0.518 42 G N 1.498 110.306 108.800 0.013 0.000 2.405 42 G HA2 0.418 4.378 3.960 -0.000 0.000 0.312 42 G HA3 0.418 4.378 3.960 -0.000 0.000 0.312 42 G C 0.182 175.089 174.900 0.011 0.000 1.579 42 G CA -0.741 44.365 45.100 0.010 0.000 0.933 42 G HN 0.776 nan 8.290 nan 0.000 0.628 43 R N 0.555 121.064 120.500 0.014 0.000 2.313 43 R HA 0.142 4.482 4.340 -0.000 0.000 0.199 43 R C 0.553 176.854 176.300 0.002 0.000 0.958 43 R CA 0.246 56.355 56.100 0.015 0.000 1.047 43 R CB -0.766 29.546 30.300 0.020 0.000 0.955 43 R HN 0.695 nan 8.270 nan 0.000 0.481 44 N N -0.599 118.099 118.700 -0.004 0.000 2.525 44 N HA 0.228 4.968 4.740 -0.000 0.000 0.270 44 N C -1.031 174.473 175.510 -0.011 0.000 1.321 44 N CA -1.026 52.018 53.050 -0.010 0.000 0.797 44 N CB 1.054 39.532 38.487 -0.014 0.000 1.529 44 N HN -0.008 nan 8.380 nan 0.000 0.491 45 N N 0.173 118.864 118.700 -0.014 0.000 2.379 45 N HA -0.018 4.722 4.740 -0.000 0.000 0.284 45 N C -0.574 174.928 175.510 -0.013 0.000 1.330 45 N CA 0.044 53.084 53.050 -0.015 0.000 0.933 45 N CB -0.584 37.892 38.487 -0.019 0.000 1.078 45 N HN 0.671 nan 8.380 nan 0.000 0.490 46 Q N -0.010 119.781 119.800 -0.014 0.000 2.489 46 Q HA 0.423 4.763 4.340 -0.000 0.000 0.231 46 Q C 0.564 176.557 176.000 -0.011 0.000 1.273 46 Q CA 0.320 56.116 55.803 -0.012 0.000 0.898 46 Q CB -0.307 28.424 28.738 -0.012 0.000 1.545 46 Q HN 0.849 nan 8.270 nan 0.000 0.538 47 G N 1.355 110.149 108.800 -0.010 0.000 3.355 47 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.247 47 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.247 47 G C -0.256 174.638 174.900 -0.010 0.000 1.818 47 G CA -0.865 44.229 45.100 -0.009 0.000 1.309 47 G HN 0.438 nan 8.290 nan 0.000 0.546 48 R N 1.624 122.117 120.500 -0.011 0.000 2.924 48 R HA 0.359 4.699 4.340 -0.000 0.000 0.272 48 R C 0.905 177.196 176.300 -0.015 0.000 1.012 48 R CA 0.484 56.577 56.100 -0.012 0.000 1.171 48 R CB -0.595 29.700 30.300 -0.009 0.000 1.086 48 R HN 1.090 nan 8.270 nan 0.000 0.489 49 I N -1.668 118.891 120.570 -0.019 0.000 2.328 49 I HA 0.245 4.415 4.170 -0.000 0.000 0.287 49 I C 1.115 177.221 176.117 -0.019 0.000 1.012 49 I CA -0.541 60.744 61.300 -0.025 0.000 1.195 49 I CB 1.772 39.745 38.000 -0.045 0.000 1.350 49 I HN 0.611 nan 8.210 nan 0.000 0.464 50 T N 2.750 117.293 114.554 -0.019 0.000 2.939 50 T HA 0.129 4.479 4.350 -0.000 0.000 0.254 50 T C 0.787 175.482 174.700 -0.008 0.000 1.041 50 T CA 0.373 62.458 62.100 -0.024 0.000 1.142 50 T CB 0.021 68.867 68.868 -0.036 0.000 0.874 50 T HN 0.395 nan 8.240 nan 0.000 0.452 51 V N 2.946 122.863 119.914 0.005 0.000 2.427 51 V HA 0.520 4.640 4.120 -0.000 0.000 0.286 51 V C -0.004 176.094 176.094 0.007 0.000 1.034 51 V CA -1.134 61.190 62.300 0.041 0.000 0.893 51 V CB 1.371 33.229 31.823 0.057 0.000 0.982 51 V HN 0.445 nan 8.190 nan 0.000 0.452 52 R N 3.310 123.800 120.500 -0.016 0.000 2.549 52 R HA 0.606 4.946 4.340 -0.000 0.000 0.259 52 R C -0.001 176.201 176.300 -0.164 0.000 1.095 52 R CA -0.634 55.283 56.100 -0.305 0.000 1.148 52 R CB 0.148 29.983 30.300 -0.774 0.000 1.181 52 R HN 0.515 nan 8.270 nan 0.000 0.571 53 F N -2.349 117.602 119.950 0.002 0.000 3.006 53 F HA -0.277 4.250 4.527 -0.000 0.000 0.289 53 F C 0.195 176.021 175.800 0.042 0.000 0.772 53 F CA 0.614 58.618 58.000 0.007 0.000 1.162 53 F CB -1.346 37.649 39.000 -0.009 0.000 1.382 53 F HN 0.389 nan 8.300 nan 0.000 0.406 54 R N 0.636 121.217 120.500 0.136 0.000 2.719 54 R HA 0.868 5.208 4.340 -0.000 0.000 0.233 54 R C 0.819 177.169 176.300 0.083 0.000 1.257 54 R CA -0.260 55.910 56.100 0.117 0.000 1.109 54 R CB 0.470 30.825 30.300 0.091 0.000 1.447 54 R HN 0.549 nan 8.270 nan 0.000 0.537 55 G N -1.130 107.718 108.800 0.080 0.000 2.650 55 G HA2 0.363 4.323 3.960 -0.000 0.000 0.686 55 G HA3 0.363 4.323 3.960 -0.000 0.000 0.686 55 G C -0.013 174.935 174.900 0.079 0.000 1.205 55 G CA 0.014 45.153 45.100 0.066 0.000 0.781 55 G HN 1.038 nan 8.290 nan 0.000 0.648 56 G N -0.711 108.132 108.800 0.071 0.000 2.760 56 G HA2 0.500 4.460 3.960 -0.000 0.000 0.246 56 G HA3 0.500 4.460 3.960 -0.000 0.000 0.246 56 G C 1.305 176.270 174.900 0.109 0.000 1.359 56 G CA 1.196 46.345 45.100 0.082 0.000 0.861 56 G HN 3.242 nan 8.290 nan 0.000 0.541 57 G N -1.556 107.326 108.800 0.136 0.000 2.895 57 G HA2 0.328 4.288 3.960 -0.000 0.000 0.686 57 G HA3 0.328 4.288 3.960 -0.000 0.000 0.686 57 G C -0.079 174.920 174.900 0.165 0.000 1.108 57 G CA 0.669 45.882 45.100 0.188 0.000 0.761 57 G HN 2.354 nan 8.290 nan 0.000 0.611 58 H N 0.783 119.907 119.070 0.090 0.000 3.187 58 H HA 0.072 4.628 4.556 -0.000 0.000 0.311 58 H C 1.280 176.634 175.328 0.043 0.000 0.986 58 H CA 1.633 57.703 56.048 0.037 0.000 1.323 58 H CB 0.524 30.293 29.762 0.012 0.000 1.220 58 H HN 0.739 nan 8.280 nan 0.000 0.591 59 K N 3.502 123.884 120.400 -0.031 0.000 2.355 59 K HA 0.180 4.500 4.320 -0.000 0.000 0.270 59 K C -0.161 176.577 176.600 0.230 0.000 1.003 59 K CA -0.167 56.163 56.287 0.072 0.000 0.957 59 K CB 0.570 33.054 32.500 -0.027 0.000 0.939 59 K HN 0.632 nan 8.250 nan 0.000 0.482 60 R N 2.827 123.414 120.500 0.145 0.000 2.771 60 R HA 0.409 4.749 4.340 -0.000 0.000 0.274 60 R C -1.740 174.623 176.300 0.105 0.000 0.987 60 R CA -0.910 55.275 56.100 0.142 0.000 0.908 60 R CB 1.008 31.387 30.300 0.133 0.000 1.213 60 R HN 0.356 nan 8.270 nan 0.000 0.468 61 L N 3.040 124.319 121.223 0.094 0.000 2.329 61 L HA 0.378 4.718 4.340 -0.000 0.000 0.279 61 L C -1.123 175.802 176.870 0.091 0.000 1.014 61 L CA -0.678 54.208 54.840 0.077 0.000 0.814 61 L CB 1.284 43.368 42.059 0.042 0.000 1.257 61 L HN 0.608 nan 8.230 nan 0.000 0.424 62 Y N 3.588 123.861 120.300 -0.045 0.000 2.359 62 Y HA 0.369 4.919 4.550 -0.000 0.000 0.334 62 Y C 0.059 175.878 175.900 -0.135 0.000 1.058 62 Y CA -0.538 57.516 58.100 -0.076 0.000 1.244 62 Y CB 0.572 38.994 38.460 -0.063 0.000 1.187 62 Y HN 0.516 nan 8.280 nan 0.000 0.510 63 R N 6.872 126.801 120.500 -0.952 0.000 2.230 63 R HA 0.238 4.578 4.340 -0.000 0.000 0.337 63 R C -0.557 174.871 176.300 -1.452 0.000 1.063 63 R CA -0.437 55.068 56.100 -0.992 0.000 0.935 63 R CB 0.206 30.034 30.300 -0.786 0.000 1.121 63 R HN 0.777 nan 8.270 nan 0.000 0.486 64 I N 5.983 125.925 120.570 -1.047 0.000 2.455 64 I HA 0.029 4.199 4.170 -0.000 0.000 0.303 64 I C 0.162 176.004 176.117 -0.459 0.000 1.180 64 I CA -0.334 60.596 61.300 -0.617 0.000 1.469 64 I CB -0.144 37.752 38.000 -0.173 0.000 1.480 64 I HN 0.473 nan 8.210 nan 0.000 0.669 65 I N 5.049 125.310 120.570 -0.515 0.000 2.764 65 I HA 0.327 4.497 4.170 -0.000 0.000 0.294 65 I C -0.307 175.558 176.117 -0.420 0.000 1.045 65 I CA -0.474 60.539 61.300 -0.478 0.000 1.340 65 I CB 0.900 38.490 38.000 -0.683 0.000 1.436 65 I HN 0.489 nan 8.210 nan 0.000 0.567 66 D N 3.757 123.976 120.400 -0.301 0.000 2.365 66 D HA 0.246 4.886 4.640 -0.000 0.000 0.237 66 D C -0.355 175.858 176.300 -0.145 0.000 1.190 66 D CA 0.043 53.930 54.000 -0.189 0.000 0.867 66 D CB -0.271 40.472 40.800 -0.095 0.000 1.050 66 D HN 0.482 nan 8.370 nan 0.000 0.491 67 F N 2.908 122.816 119.950 -0.069 0.000 2.654 67 F HA 0.149 4.676 4.527 -0.000 0.000 0.303 67 F C 0.473 176.221 175.800 -0.086 0.000 1.099 67 F CA -0.607 57.371 58.000 -0.037 0.000 1.270 67 F CB 0.463 39.470 39.000 0.011 0.000 1.024 67 F HN 0.267 nan 8.300 nan 0.000 0.548 68 K N -0.152 120.191 120.400 -0.095 0.000 2.668 68 K HA 0.403 4.723 4.320 -0.000 0.000 0.246 68 K C -0.141 176.021 176.600 -0.731 0.000 0.976 68 K CA -0.694 55.287 56.287 -0.511 0.000 0.902 68 K CB 1.344 33.289 32.500 -0.925 0.000 1.172 68 K HN 0.013 nan 8.250 nan 0.000 0.452 69 R N 1.342 121.548 120.500 -0.489 0.000 2.276 69 R HA 0.015 4.355 4.340 -0.000 0.000 0.196 69 R C 0.588 176.569 176.300 -0.532 0.000 0.961 69 R CA 0.538 56.383 56.100 -0.424 0.000 1.024 69 R CB 0.041 30.243 30.300 -0.163 0.000 0.940 69 R HN 0.820 nan 8.270 nan 0.000 0.480 70 W N 1.107 122.055 121.300 -0.587 0.000 2.874 70 W HA -0.016 4.644 4.660 -0.000 0.000 0.242 70 W C 0.500 176.902 176.519 -0.194 0.000 1.285 70 W CA -0.298 56.755 57.345 -0.487 0.000 1.379 70 W CB -0.277 28.915 29.460 -0.447 0.000 1.137 70 W HN -0.129 nan 8.180 nan 0.000 0.683 71 D N 1.624 121.646 120.400 -0.629 0.000 2.097 71 D HA -0.152 4.488 4.640 -0.000 0.000 0.195 71 D C 1.523 177.703 176.300 -0.200 0.000 0.989 71 D CA 1.430 55.178 54.000 -0.420 0.000 0.827 71 D CB 0.027 40.563 40.800 -0.440 0.000 0.966 71 D HN 0.165 nan 8.370 nan 0.000 0.456 72 K N 1.068 121.365 120.400 -0.171 0.000 2.576 72 K HA 0.148 4.468 4.320 -0.000 0.000 0.209 72 K C -0.116 176.511 176.600 0.045 0.000 1.049 72 K CA -0.209 56.032 56.287 -0.077 0.000 1.140 72 K CB 0.632 33.061 32.500 -0.119 0.000 0.871 72 K HN -0.003 nan 8.250 nan 0.000 0.479 73 V N 0.051 120.003 119.914 0.063 0.000 2.886 73 V HA -0.051 4.069 4.120 -0.000 0.000 0.294 73 V C 1.519 177.685 176.094 0.120 0.000 1.219 73 V CA 1.020 63.398 62.300 0.129 0.000 1.334 73 V CB -1.253 30.670 31.823 0.166 0.000 0.828 73 V HN 0.737 nan 8.190 nan 0.000 0.480 74 G N 3.539 112.418 108.800 0.133 0.000 2.347 74 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.247 74 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.247 74 G C 0.117 175.083 174.900 0.111 0.000 1.037 74 G CA 0.153 45.321 45.100 0.112 0.000 0.622 74 G HN 0.938 nan 8.290 nan 0.000 0.521 75 I N 4.379 125.030 120.570 0.135 0.000 2.421 75 I HA 0.255 4.425 4.170 -0.000 0.000 0.291 75 I C -1.469 174.776 176.117 0.214 0.000 1.089 75 I CA -1.700 59.704 61.300 0.173 0.000 1.354 75 I CB 0.763 38.881 38.000 0.196 0.000 1.413 75 I HN 0.049 nan 8.210 nan 0.000 0.513 76 P HA 0.372 nan 4.420 nan 0.000 0.277 76 P C -0.965 176.292 177.300 -0.072 0.000 1.240 76 P CA -0.270 62.837 63.100 0.012 0.000 0.798 76 P CB 1.930 33.638 31.700 0.014 0.000 0.979 77 A N 1.817 124.479 122.820 -0.264 0.000 2.539 77 A HA 0.562 4.882 4.320 -0.000 0.000 0.296 77 A C -0.825 176.609 177.584 -0.251 0.000 1.073 77 A CA -0.821 50.987 52.037 -0.382 0.000 0.700 77 A CB 1.554 19.894 19.000 -1.101 0.000 1.296 77 A HN 0.531 nan 8.150 nan 0.000 0.405 78 K N 1.739 122.040 120.400 -0.165 0.000 2.211 78 K HA 0.526 4.846 4.320 -0.000 0.000 0.275 78 K C -0.935 175.556 176.600 -0.181 0.000 1.024 78 K CA -0.411 55.803 56.287 -0.123 0.000 0.887 78 K CB 1.147 33.619 32.500 -0.047 0.000 1.084 78 K HN 0.460 nan 8.250 nan 0.000 0.463 79 V N 4.882 124.695 119.914 -0.168 0.000 2.450 79 V HA -0.013 4.107 4.120 -0.000 0.000 0.281 79 V C 1.141 177.107 176.094 -0.214 0.000 1.019 79 V CA 0.473 62.656 62.300 -0.196 0.000 1.062 79 V CB 0.382 32.125 31.823 -0.133 0.000 0.979 79 V HN 1.013 nan 8.190 nan 0.000 0.477 80 A N 4.917 127.530 122.820 -0.345 0.000 1.862 80 A HA 0.676 4.996 4.320 -0.000 0.000 0.211 80 A C 1.115 178.576 177.584 -0.205 0.000 1.220 80 A CA 1.017 52.858 52.037 -0.327 0.000 0.616 80 A CB 0.001 18.582 19.000 -0.698 0.000 0.878 80 A HN 1.007 nan 8.150 nan 0.000 0.453 81 A N -1.442 121.237 122.820 -0.235 0.000 2.483 81 A HA 0.779 5.099 4.320 -0.000 0.000 0.286 81 A C -1.132 176.370 177.584 -0.137 0.000 1.207 81 A CA -0.483 51.466 52.037 -0.147 0.000 0.764 81 A CB 0.865 19.788 19.000 -0.129 0.000 1.341 81 A HN 0.299 nan 8.150 nan 0.000 0.428 82 I N 1.259 121.786 120.570 -0.071 0.000 2.503 82 I HA 0.282 4.452 4.170 -0.000 0.000 0.282 82 I C -0.433 175.695 176.117 0.018 0.000 1.059 82 I CA -0.136 61.144 61.300 -0.033 0.000 1.081 82 I CB 1.576 39.571 38.000 -0.008 0.000 1.210 82 I HN 0.948 nan 8.210 nan 0.000 0.450 83 E N 5.599 125.826 120.200 0.044 0.000 2.370 83 E HA 0.363 4.713 4.350 -0.000 0.000 0.259 83 E C -1.387 175.309 176.600 0.159 0.000 0.947 83 E CA -0.848 55.620 56.400 0.114 0.000 0.809 83 E CB 2.028 31.804 29.700 0.127 0.000 1.300 83 E HN 0.370 nan 8.360 nan 0.000 0.419 84 Y N 0.902 121.231 120.300 0.047 0.000 2.319 84 Y HA 0.248 4.798 4.550 -0.000 0.000 0.328 84 Y C -0.884 175.026 175.900 0.017 0.000 1.133 84 Y CA 0.141 58.261 58.100 0.034 0.000 1.265 84 Y CB 1.181 39.625 38.460 -0.027 0.000 1.218 84 Y HN 0.550 nan 8.280 nan 0.000 0.508 85 D N 7.906 128.003 120.400 -0.505 0.000 2.542 85 D HA 0.291 4.931 4.640 -0.000 0.000 0.252 85 D C -2.128 173.849 176.300 -0.539 0.000 1.222 85 D CA -2.362 51.420 54.000 -0.363 0.000 0.895 85 D CB 1.844 42.508 40.800 -0.226 0.000 1.207 85 D HN 0.330 nan 8.370 nan 0.000 0.558 86 P HA -0.055 nan 4.420 nan 0.000 0.230 86 P C 0.158 177.424 177.300 -0.056 0.000 1.158 86 P CA 0.463 63.472 63.100 -0.151 0.000 0.769 86 P CB 0.454 32.199 31.700 0.075 0.000 0.807 87 N N 0.507 119.181 118.700 -0.044 0.000 2.398 87 N HA 0.031 4.771 4.740 -0.000 0.000 0.188 87 N C 0.875 176.396 175.510 0.018 0.000 1.122 87 N CA 0.292 53.367 53.050 0.041 0.000 0.866 87 N CB 0.291 38.869 38.487 0.152 0.000 0.970 87 N HN 0.476 nan 8.380 nan 0.000 0.462 88 R N -1.815 118.649 120.500 -0.061 0.000 2.733 88 R HA 0.345 4.685 4.340 -0.000 0.000 0.272 88 R C 0.300 176.511 176.300 -0.148 0.000 1.029 88 R CA -0.645 55.417 56.100 -0.064 0.000 0.888 88 R CB 0.214 30.500 30.300 -0.024 0.000 1.251 88 R HN -0.117 nan 8.270 nan 0.000 0.464 89 S N -0.529 115.059 115.700 -0.186 0.000 2.470 89 S HA 0.156 4.626 4.470 -0.000 0.000 0.225 89 S C 0.942 175.345 174.600 -0.328 0.000 1.006 89 S CA 0.226 58.174 58.200 -0.420 0.000 0.934 89 S CB 0.103 62.969 63.200 -0.556 0.000 0.778 89 S HN 0.707 nan 8.310 nan 0.000 0.517 90 A N 2.446 125.159 122.820 -0.178 0.000 2.310 90 A HA 0.648 4.968 4.320 -0.000 0.000 0.299 90 A C 0.377 177.904 177.584 -0.095 0.000 1.147 90 A CA -0.859 51.109 52.037 -0.116 0.000 0.818 90 A CB 0.591 19.547 19.000 -0.074 0.000 1.096 90 A HN 0.262 nan 8.150 nan 0.000 0.495 91 R N 0.455 120.923 120.500 -0.054 0.000 2.577 91 R HA 0.493 4.833 4.340 -0.000 0.000 0.269 91 R C -0.143 176.148 176.300 -0.014 0.000 1.084 91 R CA -0.185 55.902 56.100 -0.022 0.000 1.163 91 R CB 0.543 30.865 30.300 0.037 0.000 1.100 91 R HN 0.809 nan 8.270 nan 0.000 0.547 92 I N -2.382 118.197 120.570 0.015 0.000 2.689 92 I HA 0.692 4.862 4.170 -0.000 0.000 0.299 92 I C -0.705 175.439 176.117 0.045 0.000 1.059 92 I CA -1.172 60.156 61.300 0.047 0.000 1.055 92 I CB 2.422 40.475 38.000 0.089 0.000 1.243 92 I HN 0.467 nan 8.210 nan 0.000 0.425 93 A N 6.448 129.270 122.820 0.003 0.000 2.317 93 A HA 0.683 5.003 4.320 -0.000 0.000 0.327 93 A C -0.672 176.776 177.584 -0.227 0.000 1.178 93 A CA -0.686 51.294 52.037 -0.095 0.000 0.817 93 A CB 1.450 20.404 19.000 -0.077 0.000 1.189 93 A HN 0.791 nan 8.150 nan 0.000 0.489 94 L N 3.936 124.895 121.223 -0.440 0.000 2.322 94 L HA 0.863 5.203 4.340 -0.000 0.000 0.279 94 L C -1.539 175.051 176.870 -0.467 0.000 1.036 94 L CA -0.532 53.879 54.840 -0.714 0.000 0.807 94 L CB 1.027 42.477 42.059 -1.015 0.000 1.226 94 L HN 0.708 nan 8.230 nan 0.000 0.433 95 L N 2.240 123.237 121.223 -0.378 0.000 2.455 95 L HA 0.557 4.897 4.340 -0.000 0.000 0.264 95 L C -0.918 175.825 176.870 -0.211 0.000 0.968 95 L CA -0.671 53.949 54.840 -0.366 0.000 0.827 95 L CB 1.700 43.586 42.059 -0.288 0.000 1.317 95 L HN 0.444 nan 8.230 nan 0.000 0.407 96 H N 1.904 120.922 119.070 -0.087 0.000 2.594 96 H HA 0.433 4.989 4.556 -0.000 0.000 0.304 96 H C -0.832 174.486 175.328 -0.018 0.000 1.068 96 H CA -0.481 55.565 56.048 -0.004 0.000 1.308 96 H CB 0.555 30.307 29.762 -0.016 0.000 1.409 96 H HN 0.571 nan 8.280 nan 0.000 0.460 97 Y N 0.858 121.205 120.300 0.079 0.000 2.260 97 Y HA -0.049 4.501 4.550 -0.000 0.000 0.339 97 Y C 1.829 177.751 175.900 0.038 0.000 1.317 97 Y CA -0.312 57.810 58.100 0.036 0.000 1.514 97 Y CB 0.660 39.128 38.460 0.012 0.000 1.382 97 Y HN 0.327 nan 8.280 nan 0.000 0.581 98 V N -0.855 119.168 119.914 0.181 0.000 3.406 98 V HA -0.090 4.030 4.120 -0.000 0.000 0.263 98 V C 1.265 177.416 176.094 0.095 0.000 1.172 98 V CA 1.187 63.549 62.300 0.102 0.000 1.140 98 V CB -0.373 31.492 31.823 0.069 0.000 0.784 98 V HN 0.732 nan 8.190 nan 0.000 0.467 99 D N 1.172 121.651 120.400 0.131 0.000 2.310 99 D HA 0.039 4.679 4.640 -0.000 0.000 0.212 99 D C 1.952 178.279 176.300 0.044 0.000 0.965 99 D CA 1.441 55.482 54.000 0.067 0.000 0.879 99 D CB 0.004 40.824 40.800 0.033 0.000 0.921 99 D HN 0.531 nan 8.370 nan 0.000 0.510 100 G N 0.402 109.246 108.800 0.074 0.000 2.194 100 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.236 100 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.236 100 G C 0.252 175.177 174.900 0.041 0.000 0.987 100 G CA 0.259 45.381 45.100 0.037 0.000 0.635 100 G HN 0.500 nan 8.290 nan 0.000 0.520 101 E N 1.045 121.279 120.200 0.056 0.000 2.301 101 E HA 0.553 4.903 4.350 -0.000 0.000 0.275 101 E C 0.121 176.815 176.600 0.157 0.000 1.030 101 E CA -0.562 55.854 56.400 0.027 0.000 0.852 101 E CB 0.461 30.093 29.700 -0.113 0.000 1.060 101 E HN 0.334 nan 8.360 nan 0.000 0.401 102 K N 3.544 124.025 120.400 0.134 0.000 2.156 102 K HA 0.591 4.911 4.320 -0.000 0.000 0.250 102 K C -0.329 176.362 176.600 0.151 0.000 0.955 102 K CA -0.795 55.618 56.287 0.211 0.000 0.855 102 K CB 1.856 34.481 32.500 0.209 0.000 1.101 102 K HN 0.460 nan 8.250 nan 0.000 0.434 103 R N 1.205 121.806 120.500 0.168 0.000 2.709 103 R HA 0.236 4.576 4.340 -0.000 0.000 0.270 103 R C -1.539 174.846 176.300 0.143 0.000 1.038 103 R CA -0.860 55.334 56.100 0.158 0.000 0.872 103 R CB 1.032 31.400 30.300 0.114 0.000 1.259 103 R HN 0.459 nan 8.270 nan 0.000 0.473 104 Y N 0.648 120.903 120.300 -0.076 0.000 2.453 104 Y HA 0.613 5.163 4.550 -0.000 0.000 0.326 104 Y C 0.121 175.949 175.900 -0.121 0.000 1.186 104 Y CA -0.599 57.437 58.100 -0.108 0.000 1.200 104 Y CB 1.118 39.483 38.460 -0.160 0.000 1.247 104 Y HN 0.370 nan 8.280 nan 0.000 0.482 105 I N 1.653 122.266 120.570 0.071 0.000 2.769 105 I HA 0.360 4.530 4.170 -0.000 0.000 0.298 105 I C -0.895 175.254 176.117 0.052 0.000 1.128 105 I CA -1.047 60.275 61.300 0.037 0.000 1.031 105 I CB 2.060 40.091 38.000 0.053 0.000 1.235 105 I HN 0.546 nan 8.210 nan 0.000 0.423 106 I N 5.485 126.114 120.570 0.098 0.000 2.533 106 I HA 0.467 4.637 4.170 -0.000 0.000 0.284 106 I C 0.110 176.265 176.117 0.062 0.000 1.109 106 I CA -0.172 61.184 61.300 0.092 0.000 1.412 106 I CB 0.769 38.885 38.000 0.194 0.000 1.396 106 I HN 0.714 nan 8.210 nan 0.000 0.543 107 A N 9.607 132.432 122.820 0.008 0.000 2.396 107 A HA 0.492 4.812 4.320 -0.000 0.000 0.279 107 A C -2.345 175.204 177.584 -0.058 0.000 1.165 107 A CA -1.272 50.761 52.037 -0.005 0.000 0.824 107 A CB -0.442 18.554 19.000 -0.006 0.000 1.100 107 A HN 0.674 nan 8.150 nan 0.000 0.516 108 P HA 0.123 nan 4.420 nan 0.000 0.281 108 P C -0.722 176.584 177.300 0.009 0.000 1.249 108 P CA -0.449 62.640 63.100 -0.018 0.000 0.810 108 P CB 0.829 32.693 31.700 0.273 0.000 1.008 109 D N 0.661 121.062 120.400 0.003 0.000 2.434 109 D HA 0.249 4.889 4.640 -0.000 0.000 0.252 109 D C 1.384 177.702 176.300 0.030 0.000 1.185 109 D CA 1.886 55.895 54.000 0.014 0.000 0.886 109 D CB 0.032 40.841 40.800 0.015 0.000 1.148 109 D HN 0.700 nan 8.370 nan 0.000 0.483 110 G N 4.078 112.891 108.800 0.022 0.000 2.882 110 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.198 110 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.198 110 G C 0.241 175.151 174.900 0.017 0.000 1.977 110 G CA -0.156 44.957 45.100 0.022 0.000 1.541 110 G HN 0.628 nan 8.290 nan 0.000 0.567 111 L N 2.617 123.853 121.223 0.022 0.000 3.163 111 L HA 0.035 4.375 4.340 -0.000 0.000 0.327 111 L C 0.103 176.971 176.870 -0.003 0.000 1.030 111 L CA 1.534 56.381 54.840 0.011 0.000 0.897 111 L CB -0.755 41.315 42.059 0.019 0.000 1.389 111 L HN 0.667 nan 8.230 nan 0.000 0.530 112 Q N 3.207 123.001 119.800 -0.009 0.000 2.257 112 Q HA 0.481 4.821 4.340 -0.000 0.000 0.262 112 Q C -0.282 175.702 176.000 -0.028 0.000 0.997 112 Q CA -0.866 54.928 55.803 -0.014 0.000 0.873 112 Q CB 1.999 30.732 28.738 -0.009 0.000 1.312 112 Q HN 0.491 nan 8.270 nan 0.000 0.450 113 V N 2.069 121.964 119.914 -0.032 0.000 2.493 113 V HA 0.274 4.394 4.120 -0.000 0.000 0.292 113 V C 1.185 177.256 176.094 -0.040 0.000 1.016 113 V CA 1.986 64.258 62.300 -0.048 0.000 1.097 113 V CB -0.061 31.735 31.823 -0.044 0.000 0.947 113 V HN 1.075 nan 8.190 nan 0.000 0.479 114 G N 3.519 112.289 108.800 -0.050 0.000 2.545 114 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.195 114 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.195 114 G C 0.306 175.183 174.900 -0.038 0.000 1.009 114 G CA 0.116 45.194 45.100 -0.036 0.000 0.703 114 G HN 0.647 nan 8.290 nan 0.000 0.479 115 Q N 0.567 120.343 119.800 -0.041 0.000 2.428 115 Q HA 0.458 4.798 4.340 -0.000 0.000 0.276 115 Q C 0.118 176.085 176.000 -0.055 0.000 1.059 115 Q CA 0.430 56.210 55.803 -0.039 0.000 0.923 115 Q CB 0.430 29.148 28.738 -0.034 0.000 1.283 115 Q HN 0.411 nan 8.270 nan 0.000 0.447 116 Q N 1.629 121.401 119.800 -0.045 0.000 2.282 116 Q HA 0.632 4.972 4.340 -0.000 0.000 0.260 116 Q C -1.806 174.160 176.000 -0.058 0.000 0.964 116 Q CA -0.507 55.261 55.803 -0.057 0.000 0.880 116 Q CB 2.029 30.746 28.738 -0.035 0.000 1.286 116 Q HN 0.449 nan 8.270 nan 0.000 0.445 117 V N 4.075 123.936 119.914 -0.089 0.000 3.114 117 V HA 0.905 5.025 4.120 -0.000 0.000 0.308 117 V C -1.679 174.366 176.094 -0.082 0.000 1.168 117 V CA -0.460 61.798 62.300 -0.071 0.000 1.015 117 V CB 2.316 34.094 31.823 -0.074 0.000 1.050 117 V HN 0.687 nan 8.190 nan 0.000 0.433 118 V N 3.377 123.279 119.914 -0.021 0.000 3.230 118 V HA 1.026 5.146 4.120 -0.000 0.000 0.302 118 V C -0.638 175.502 176.094 0.077 0.000 1.421 118 V CA 0.153 62.465 62.300 0.021 0.000 1.065 118 V CB 2.342 34.190 31.823 0.040 0.000 1.097 118 V HN 1.682 nan 8.190 nan 0.000 0.460 119 A N 0.394 123.289 122.820 0.125 0.000 2.532 119 A HA 1.074 5.394 4.320 -0.000 0.000 0.290 119 A C -0.019 177.706 177.584 0.235 0.000 1.143 119 A CA -0.060 52.090 52.037 0.187 0.000 0.728 119 A CB 1.570 20.662 19.000 0.154 0.000 1.317 119 A HN 2.669 nan 8.150 nan 0.000 0.414 120 G N -0.953 108.076 108.800 0.380 0.000 2.423 120 G HA2 0.205 4.165 3.960 -0.000 0.000 0.684 120 G HA3 0.205 4.165 3.960 -0.000 0.000 0.684 120 G C -2.632 172.390 174.900 0.204 0.000 1.309 120 G CA -0.084 45.215 45.100 0.332 0.000 0.950 120 G HN 0.487 nan 8.290 nan 0.000 0.587 121 P HA -0.040 nan 4.420 nan 0.000 0.218 121 P C 1.457 178.978 177.300 0.369 0.000 1.148 121 P CA 1.921 65.222 63.100 0.336 0.000 0.822 121 P CB 0.011 31.986 31.700 0.459 0.000 0.784 122 D N 0.945 121.476 120.400 0.218 0.000 2.087 122 D HA -0.099 4.541 4.640 -0.000 0.000 0.218 122 D C 0.625 177.004 176.300 0.132 0.000 0.982 122 D CA 0.976 55.064 54.000 0.145 0.000 0.900 122 D CB -1.704 39.164 40.800 0.113 0.000 1.072 122 D HN 0.168 nan 8.370 nan 0.000 0.459 123 A N 1.275 124.167 122.820 0.119 0.000 1.747 123 A HA -0.070 4.250 4.320 -0.000 0.000 0.343 123 A C -2.088 175.544 177.584 0.080 0.000 1.103 123 A CA 0.367 52.464 52.037 0.100 0.000 1.580 123 A CB -1.242 17.829 19.000 0.119 0.000 0.636 123 A HN 0.479 nan 8.150 nan 0.000 0.198 124 P HA 0.240 nan 4.420 nan 0.000 0.276 124 P C -0.014 177.313 177.300 0.044 0.000 1.230 124 P CA -0.321 62.806 63.100 0.046 0.000 0.776 124 P CB 0.566 32.287 31.700 0.034 0.000 0.888 125 I N 3.605 124.200 120.570 0.041 0.000 2.593 125 I HA 0.058 4.228 4.170 -0.000 0.000 0.304 125 I C 0.750 176.885 176.117 0.030 0.000 1.176 125 I CA 0.883 62.205 61.300 0.037 0.000 1.533 125 I CB -1.835 36.186 38.000 0.035 0.000 1.492 125 I HN 0.389 nan 8.210 nan 0.000 0.704 126 Q N 2.880 122.697 119.800 0.029 0.000 2.416 126 Q HA 0.420 4.760 4.340 -0.000 0.000 0.281 126 Q C -0.659 175.357 176.000 0.028 0.000 1.067 126 Q CA -0.932 54.886 55.803 0.026 0.000 0.809 126 Q CB 2.820 31.571 28.738 0.022 0.000 1.418 126 Q HN 0.166 nan 8.270 nan 0.000 0.411 127 V N 2.107 122.041 119.914 0.033 0.000 2.644 127 V HA 0.029 4.149 4.120 -0.000 0.000 0.303 127 V C 1.311 177.430 176.094 0.043 0.000 1.058 127 V CA 2.559 64.886 62.300 0.046 0.000 1.228 127 V CB -0.251 31.600 31.823 0.048 0.000 0.861 127 V HN 1.092 nan 8.190 nan 0.000 0.484 128 G N 4.231 113.064 108.800 0.055 0.000 2.349 128 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.213 128 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.213 128 G C 0.280 175.196 174.900 0.027 0.000 1.044 128 G CA -0.008 45.119 45.100 0.046 0.000 0.633 128 G HN 0.608 nan 8.290 nan 0.000 0.506 129 N N 1.769 120.484 118.700 0.025 0.000 2.508 129 N HA 0.560 5.300 4.740 -0.000 0.000 0.264 129 N C 0.132 175.674 175.510 0.052 0.000 1.216 129 N CA 0.918 53.993 53.050 0.041 0.000 0.943 129 N CB 1.452 39.966 38.487 0.046 0.000 1.113 129 N HN 0.957 nan 8.380 nan 0.000 0.447 130 A N 1.546 124.430 122.820 0.107 0.000 2.386 130 A HA 0.761 5.081 4.320 -0.000 0.000 0.311 130 A C -1.072 176.678 177.584 0.276 0.000 1.068 130 A CA -0.480 51.660 52.037 0.171 0.000 0.743 130 A CB 0.827 19.950 19.000 0.205 0.000 1.258 130 A HN 0.449 nan 8.150 nan 0.000 0.429 131 L N 1.008 122.325 121.223 0.158 0.000 2.479 131 L HA 0.580 4.920 4.340 -0.000 0.000 0.255 131 L C -2.760 173.771 176.870 -0.565 0.000 1.026 131 L CA -1.766 52.989 54.840 -0.143 0.000 0.842 131 L CB 1.532 43.549 42.059 -0.070 0.000 1.444 131 L HN 0.318 nan 8.230 nan 0.000 0.409 132 P HA 0.183 nan 4.420 nan 0.000 0.265 132 P C 1.095 178.107 177.300 -0.480 0.000 1.193 132 P CA -0.055 62.486 63.100 -0.931 0.000 0.765 132 P CB 0.525 31.535 31.700 -1.150 0.000 0.823 133 L N 2.795 123.864 121.223 -0.256 0.000 2.089 133 L HA -0.302 4.038 4.340 -0.000 0.000 0.213 133 L C 2.317 179.161 176.870 -0.042 0.000 1.079 133 L CA 1.976 56.756 54.840 -0.101 0.000 0.758 133 L CB -0.627 41.414 42.059 -0.030 0.000 0.891 133 L HN 0.490 nan 8.230 nan 0.000 0.433 134 R N 0.123 120.597 120.500 -0.042 0.000 2.094 134 R HA -0.182 4.158 4.340 -0.000 0.000 0.239 134 R C 2.146 178.633 176.300 0.311 0.000 1.137 134 R CA 1.635 57.820 56.100 0.142 0.000 0.943 134 R CB -0.836 29.627 30.300 0.272 0.000 0.850 134 R HN 0.294 nan 8.270 nan 0.000 0.433 135 F N 0.874 120.783 119.950 -0.068 0.000 2.664 135 F HA 0.002 4.529 4.527 0.000 0.000 0.297 135 F C 0.405 176.183 175.800 -0.037 0.000 1.164 135 F CA -0.560 57.409 58.000 -0.052 0.000 1.472 135 F CB -0.151 38.814 39.000 -0.059 0.000 1.108 135 F HN -0.043 nan 8.300 nan 0.000 0.596 136 I N 0.983 121.636 120.570 0.137 0.000 2.396 136 I HA 0.218 4.388 4.170 -0.000 0.000 0.292 136 I C -2.205 173.946 176.117 0.058 0.000 0.999 136 I CA -2.860 58.484 61.300 0.073 0.000 1.310 136 I CB 0.224 38.245 38.000 0.034 0.000 1.404 136 I HN -0.314 nan 8.210 nan 0.000 0.496 137 P HA 0.029 nan 4.420 nan 0.000 0.262 137 P C -0.471 176.846 177.300 0.027 0.000 1.199 137 P CA -0.138 62.981 63.100 0.031 0.000 0.763 137 P CB 0.182 31.898 31.700 0.026 0.000 0.790 138 V N 4.094 124.023 119.914 0.024 0.000 2.644 138 V HA 0.143 4.263 4.120 -0.000 0.000 0.305 138 V C 1.703 177.809 176.094 0.020 0.000 1.053 138 V CA 2.302 64.615 62.300 0.022 0.000 1.186 138 V CB -0.253 31.581 31.823 0.018 0.000 0.895 138 V HN 1.053 nan 8.190 nan 0.000 0.490 139 G N 3.714 112.527 108.800 0.021 0.000 2.349 139 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.213 139 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.213 139 G C 0.473 175.387 174.900 0.023 0.000 1.044 139 G CA 0.205 45.317 45.100 0.020 0.000 0.633 139 G HN 1.238 nan 8.290 nan 0.000 0.506 140 T N 0.478 115.046 114.554 0.024 0.000 2.937 140 T HA 0.509 4.859 4.350 -0.000 0.000 0.316 140 T C 0.999 175.716 174.700 0.029 0.000 1.079 140 T CA 0.342 62.457 62.100 0.026 0.000 1.131 140 T CB 1.500 70.383 68.868 0.026 0.000 1.000 140 T HN 1.844 nan 8.240 nan 0.000 0.549 141 V N 0.844 120.778 119.914 0.034 0.000 3.170 141 V HA 0.917 5.037 4.120 -0.000 0.000 0.309 141 V C 0.229 176.348 176.094 0.042 0.000 1.071 141 V CA -0.696 61.629 62.300 0.042 0.000 1.063 141 V CB 1.161 33.015 31.823 0.051 0.000 1.123 141 V HN 1.153 nan 8.190 nan 0.000 0.464 142 V N 1.693 121.638 119.914 0.052 0.000 3.174 142 V HA 0.551 4.671 4.120 -0.000 0.000 0.280 142 V C -1.269 174.870 176.094 0.075 0.000 1.554 142 V CA -0.087 62.228 62.300 0.026 0.000 1.016 142 V CB 2.058 33.877 31.823 -0.007 0.000 1.197 142 V HN 1.590 nan 8.190 nan 0.000 0.453 143 H N 3.169 122.266 119.070 0.046 0.000 2.869 143 H HA 0.795 5.351 4.556 -0.000 0.000 0.342 143 H C 0.264 175.621 175.328 0.049 0.000 1.250 143 H CA -0.367 55.705 56.048 0.041 0.000 1.217 143 H CB 2.071 31.858 29.762 0.042 0.000 1.917 143 H HN 2.266 nan 8.280 nan 0.000 0.586 144 A N 0.449 123.423 122.820 0.257 0.000 2.791 144 A HA -0.157 4.163 4.320 -0.000 0.000 0.292 144 A C 0.110 177.729 177.584 0.058 0.000 1.487 144 A CA 0.723 52.852 52.037 0.153 0.000 0.760 144 A CB -2.577 16.594 19.000 0.285 0.000 1.031 144 A HN 0.462 nan 8.150 nan 0.000 0.503 145 V N 0.096 120.035 119.914 0.042 0.000 3.096 145 V HA 0.236 4.356 4.120 -0.000 0.000 0.306 145 V C 1.031 177.152 176.094 0.045 0.000 1.088 145 V CA 0.294 62.622 62.300 0.047 0.000 1.129 145 V CB 1.123 32.968 31.823 0.037 0.000 1.014 145 V HN 0.651 nan 8.190 nan 0.000 0.486 146 E N 0.839 121.086 120.200 0.078 0.000 2.232 146 E HA 0.356 4.706 4.350 -0.000 0.000 0.265 146 E C 0.132 176.760 176.600 0.046 0.000 1.001 146 E CA -0.757 55.691 56.400 0.080 0.000 0.870 146 E CB 1.796 31.577 29.700 0.135 0.000 1.175 146 E HN 0.427 nan 8.360 nan 0.000 0.407 147 L N 0.670 121.907 121.223 0.023 0.000 2.500 147 L HA 0.180 4.520 4.340 -0.000 0.000 0.219 147 L C -0.279 176.590 176.870 -0.001 0.000 1.057 147 L CA 1.042 55.883 54.840 0.002 0.000 0.854 147 L CB 0.607 42.649 42.059 -0.029 0.000 1.078 147 L HN 0.453 nan 8.230 nan 0.000 0.480 148 E N 0.567 120.760 120.200 -0.012 0.000 2.290 148 E HA 0.290 4.640 4.350 -0.000 0.000 0.274 148 E C -2.500 174.051 176.600 -0.081 0.000 0.889 148 E CA -2.260 54.112 56.400 -0.047 0.000 0.760 148 E CB 1.541 31.196 29.700 -0.075 0.000 1.206 148 E HN -0.170 nan 8.360 nan 0.000 0.419 149 P HA -0.181 nan 4.420 nan 0.000 0.257 149 P C -0.264 176.846 177.300 -0.317 0.000 1.153 149 P CA 0.590 63.545 63.100 -0.241 0.000 0.762 149 P CB 0.365 31.875 31.700 -0.317 0.000 0.743 150 K N 1.309 121.387 120.400 -0.536 0.000 3.553 150 K HA -0.164 4.156 4.320 -0.000 0.000 0.303 150 K C 0.784 177.401 176.600 0.028 0.000 1.327 150 K CA 1.235 57.094 56.287 -0.714 0.000 0.983 150 K CB -1.840 30.352 32.500 -0.513 0.000 1.275 150 K HN 0.573 nan 8.250 nan 0.000 0.453 151 K N 1.106 121.541 120.400 0.058 0.000 2.444 151 K HA 0.175 4.495 4.320 -0.000 0.000 0.193 151 K C 0.805 177.526 176.600 0.202 0.000 1.024 151 K CA 0.641 57.005 56.287 0.128 0.000 1.077 151 K CB 0.529 33.051 32.500 0.037 0.000 0.833 151 K HN 0.454 nan 8.250 nan 0.000 0.517 152 G N 1.161 110.161 108.800 0.333 0.000 2.675 152 G HA2 -0.054 3.906 3.960 -0.000 0.000 0.686 152 G HA3 -0.054 3.906 3.960 -0.000 0.000 0.686 152 G C -0.487 174.490 174.900 0.128 0.000 1.215 152 G CA -0.682 44.573 45.100 0.258 0.000 0.777 152 G HN 0.255 nan 8.290 nan 0.000 0.638 153 A N 0.450 123.304 122.820 0.056 0.000 2.448 153 A HA 0.731 5.051 4.320 -0.000 0.000 0.239 153 A C 1.147 178.595 177.584 -0.226 0.000 1.080 153 A CA 1.393 53.378 52.037 -0.087 0.000 0.779 153 A CB 0.511 19.410 19.000 -0.168 0.000 1.026 153 A HN 1.252 nan 8.150 nan 0.000 0.499 154 K N -0.603 119.694 120.400 -0.172 0.000 2.563 154 K HA 0.159 4.479 4.320 -0.000 0.000 0.189 154 K C -0.978 175.559 176.600 -0.104 0.000 1.803 154 K CA -0.197 55.995 56.287 -0.158 0.000 1.139 154 K CB 0.117 32.566 32.500 -0.085 0.000 1.648 154 K HN 0.476 nan 8.250 nan 0.000 0.583 155 L N 0.932 122.118 121.223 -0.061 0.000 2.334 155 L HA 0.575 4.915 4.340 -0.000 0.000 0.270 155 L C 0.073 176.943 176.870 -0.001 0.000 1.018 155 L CA -0.531 54.295 54.840 -0.023 0.000 0.811 155 L CB 1.015 43.074 42.059 -0.001 0.000 1.271 155 L HN 0.228 nan 8.230 nan 0.000 0.443 156 A N 2.092 124.921 122.820 0.016 0.000 2.091 156 A HA -0.218 4.102 4.320 -0.000 0.000 0.270 156 A C 0.935 178.545 177.584 0.045 0.000 1.368 156 A CA 1.443 53.505 52.037 0.042 0.000 0.745 156 A CB -1.216 17.832 19.000 0.079 0.000 1.173 156 A HN 0.828 nan 8.150 nan 0.000 0.322 157 R N -0.234 120.267 120.500 0.002 0.000 2.541 157 R HA 0.524 4.864 4.340 -0.000 0.000 0.332 157 R C 0.762 177.057 176.300 -0.008 0.000 0.951 157 R CA 0.308 56.405 56.100 -0.004 0.000 1.136 157 R CB 0.147 30.413 30.300 -0.058 0.000 1.449 157 R HN 1.153 nan 8.270 nan 0.000 0.531 158 A N 1.905 124.718 122.820 -0.012 0.000 2.296 158 A HA 0.643 4.963 4.320 -0.000 0.000 0.264 158 A C 0.374 177.933 177.584 -0.043 0.000 1.097 158 A CA -0.158 51.867 52.037 -0.020 0.000 0.811 158 A CB 0.164 19.167 19.000 0.006 0.000 1.072 158 A HN 0.356 nan 8.150 nan 0.000 0.495 159 A N -0.111 122.662 122.820 -0.078 0.000 2.561 159 A HA 0.447 4.767 4.320 -0.000 0.000 0.251 159 A C 1.530 179.108 177.584 -0.010 0.000 1.062 159 A CA 0.727 52.714 52.037 -0.083 0.000 0.761 159 A CB -1.319 17.573 19.000 -0.180 0.000 0.986 159 A HN 2.718 nan 8.150 nan 0.000 0.510 160 G N 2.994 111.779 108.800 -0.025 0.000 2.321 160 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.287 160 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.287 160 G C 0.460 175.366 174.900 0.010 0.000 1.018 160 G CA 1.152 46.249 45.100 -0.004 0.000 0.855 160 G HN 1.976 nan 8.290 nan 0.000 0.507 161 T N -2.347 112.209 114.554 0.003 0.000 2.912 161 T HA 0.853 5.203 4.350 -0.000 0.000 0.280 161 T C 0.169 174.893 174.700 0.040 0.000 0.989 161 T CA 0.344 62.458 62.100 0.023 0.000 0.995 161 T CB 2.352 71.234 68.868 0.023 0.000 1.077 161 T HN 1.774 nan 8.240 nan 0.000 0.531 162 S N -0.909 114.823 115.700 0.053 0.000 2.595 162 S HA 0.740 5.210 4.470 -0.000 0.000 0.270 162 S C -1.189 173.447 174.600 0.061 0.000 1.145 162 S CA -0.864 57.382 58.200 0.077 0.000 0.825 162 S CB 0.985 64.233 63.200 0.079 0.000 1.107 162 S HN 1.564 nan 8.310 nan 0.000 0.461 163 A N 0.683 123.541 122.820 0.064 0.000 2.413 163 A HA 0.849 5.169 4.320 -0.000 0.000 0.307 163 A C -0.861 176.748 177.584 0.043 0.000 1.087 163 A CA -0.723 51.343 52.037 0.047 0.000 0.750 163 A CB 1.889 20.916 19.000 0.044 0.000 1.296 163 A HN 0.861 nan 8.150 nan 0.000 0.423 164 Q N 1.382 121.203 119.800 0.035 0.000 2.312 164 Q HA 0.603 4.943 4.340 -0.000 0.000 0.263 164 Q C -1.015 175.002 176.000 0.029 0.000 0.995 164 Q CA -0.619 55.203 55.803 0.032 0.000 0.853 164 Q CB 1.253 30.007 28.738 0.028 0.000 1.300 164 Q HN 0.732 nan 8.270 nan 0.000 0.448 165 I N 2.911 123.498 120.570 0.028 0.000 2.696 165 I HA -0.064 4.106 4.170 -0.000 0.000 0.284 165 I C 0.567 176.699 176.117 0.025 0.000 1.129 165 I CA 0.250 61.567 61.300 0.028 0.000 1.410 165 I CB 1.110 39.126 38.000 0.027 0.000 1.399 165 I HN 0.786 nan 8.210 nan 0.000 0.579 166 Q N 2.747 122.562 119.800 0.025 0.000 2.619 166 Q HA 0.336 4.676 4.340 -0.000 0.000 0.230 166 Q C 0.252 176.264 176.000 0.019 0.000 0.871 166 Q CA 0.653 56.469 55.803 0.021 0.000 0.934 166 Q CB 1.056 29.806 28.738 0.019 0.000 1.183 166 Q HN 0.871 nan 8.270 nan 0.000 0.631 167 G N -1.007 107.807 108.800 0.023 0.000 2.731 167 G HA2 0.645 4.605 3.960 -0.000 0.000 0.309 167 G HA3 0.645 4.605 3.960 -0.000 0.000 0.309 167 G C -1.319 173.597 174.900 0.026 0.000 1.273 167 G CA -0.742 44.371 45.100 0.021 0.000 0.798 167 G HN -0.091 nan 8.290 nan 0.000 0.509 168 R N -0.385 120.129 120.500 0.023 0.000 2.912 168 R HA 0.782 5.122 4.340 -0.000 0.000 0.262 168 R C -1.101 175.215 176.300 0.027 0.000 1.057 168 R CA -0.898 55.217 56.100 0.025 0.000 0.981 168 R CB 1.599 31.907 30.300 0.013 0.000 1.201 168 R HN 0.688 nan 8.270 nan 0.000 0.484 169 E N -0.177 120.042 120.200 0.031 0.000 2.595 169 E HA 0.272 4.622 4.350 -0.000 0.000 0.377 169 E C -0.305 176.318 176.600 0.038 0.000 1.055 169 E CA 0.415 56.836 56.400 0.035 0.000 0.722 169 E CB 0.026 29.754 29.700 0.048 0.000 1.481 169 E HN 0.897 nan 8.360 nan 0.000 0.392 170 G N 2.589 111.385 108.800 -0.007 0.000 2.520 170 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.248 170 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.248 170 G C 0.236 175.058 174.900 -0.130 0.000 1.161 170 G CA 0.105 45.180 45.100 -0.042 0.000 0.946 170 G HN 0.477 nan 8.290 nan 0.000 0.565 171 D N 0.551 120.787 120.400 -0.273 0.000 2.328 171 D HA 0.261 4.901 4.640 -0.000 0.000 0.226 171 D C 0.042 175.843 176.300 -0.831 0.000 1.066 171 D CA 0.823 54.497 54.000 -0.543 0.000 0.861 171 D CB 0.152 40.577 40.800 -0.625 0.000 0.912 171 D HN 0.247 nan 8.370 nan 0.000 0.521 172 Y N -0.265 119.925 120.300 -0.184 0.000 2.549 172 Y HA 0.401 4.951 4.550 -0.000 0.000 0.339 172 Y C 0.111 175.976 175.900 -0.059 0.000 1.053 172 Y CA -1.373 56.660 58.100 -0.113 0.000 1.105 172 Y CB 2.004 40.462 38.460 -0.004 0.000 1.258 172 Y HN -0.330 nan 8.280 nan 0.000 0.478 173 V N 3.666 123.685 119.914 0.174 0.000 2.569 173 V HA 0.529 4.649 4.120 -0.000 0.000 0.301 173 V C -1.068 175.080 176.094 0.089 0.000 1.044 173 V CA -0.900 61.456 62.300 0.093 0.000 0.874 173 V CB 0.836 32.692 31.823 0.054 0.000 1.002 173 V HN 0.579 nan 8.190 nan 0.000 0.424 174 I N 7.398 128.005 120.570 0.063 0.000 2.668 174 I HA 0.233 4.403 4.170 -0.000 0.000 0.285 174 I C 0.408 176.548 176.117 0.038 0.000 1.168 174 I CA 0.894 62.221 61.300 0.045 0.000 1.424 174 I CB 0.305 38.323 38.000 0.029 0.000 1.377 174 I HN 0.564 nan 8.210 nan 0.000 0.560 175 L N 6.323 127.567 121.223 0.036 0.000 2.271 175 L HA 0.642 4.982 4.340 -0.000 0.000 0.265 175 L C 0.085 176.970 176.870 0.025 0.000 1.013 175 L CA -1.155 53.705 54.840 0.032 0.000 0.820 175 L CB 1.830 43.910 42.059 0.035 0.000 1.352 175 L HN 0.517 nan 8.230 nan 0.000 0.443 176 R N 1.426 121.942 120.500 0.025 0.000 2.576 176 R HA 0.433 4.773 4.340 -0.000 0.000 0.283 176 R C -1.335 174.979 176.300 0.024 0.000 1.493 176 R CA -0.550 55.563 56.100 0.022 0.000 1.170 176 R CB 0.663 30.976 30.300 0.021 0.000 1.189 176 R HN 0.458 nan 8.270 nan 0.000 0.542 177 L N 4.875 126.111 121.223 0.021 0.000 2.483 177 L HA 0.216 4.556 4.340 -0.000 0.000 0.275 177 L C -1.263 175.620 176.870 0.022 0.000 1.220 177 L CA -1.565 53.288 54.840 0.021 0.000 0.833 177 L CB 0.361 42.430 42.059 0.016 0.000 1.102 177 L HN 0.421 nan 8.230 nan 0.000 0.490 178 P HA -0.184 nan 4.420 nan 0.000 0.225 178 P C 0.999 178.312 177.300 0.021 0.000 1.141 178 P CA 1.273 64.388 63.100 0.025 0.000 0.774 178 P CB 0.088 31.804 31.700 0.026 0.000 0.760 179 S N -3.382 112.329 115.700 0.018 0.000 2.502 179 S HA 0.360 4.830 4.470 -0.000 0.000 0.215 179 S C 1.626 176.235 174.600 0.014 0.000 1.009 179 S CA 0.496 58.706 58.200 0.016 0.000 0.908 179 S CB -0.351 62.857 63.200 0.013 0.000 0.801 179 S HN 0.244 nan 8.310 nan 0.000 0.505 180 G N 1.118 109.927 108.800 0.014 0.000 2.184 180 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.206 180 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.206 180 G C -0.226 174.681 174.900 0.011 0.000 0.995 180 G CA 0.056 45.163 45.100 0.013 0.000 0.651 180 G HN 0.711 nan 8.290 nan 0.000 0.511 181 E N 0.669 120.876 120.200 0.011 0.000 2.289 181 E HA 0.523 4.873 4.350 -0.000 0.000 0.278 181 E C 0.237 176.843 176.600 0.011 0.000 1.032 181 E CA -0.711 55.695 56.400 0.009 0.000 0.854 181 E CB 0.341 30.046 29.700 0.007 0.000 1.046 181 E HN 0.298 nan 8.360 nan 0.000 0.409 182 L N 4.833 126.062 121.223 0.010 0.000 2.260 182 L HA 0.395 4.735 4.340 -0.000 0.000 0.289 182 L C 0.237 177.114 176.870 0.012 0.000 1.057 182 L CA -0.389 54.457 54.840 0.011 0.000 0.811 182 L CB 0.860 42.923 42.059 0.008 0.000 1.184 182 L HN 0.474 nan 8.230 nan 0.000 0.429 183 R N 2.901 123.412 120.500 0.017 0.000 2.778 183 R HA 0.394 4.734 4.340 -0.000 0.000 0.277 183 R C -0.926 175.389 176.300 0.026 0.000 0.977 183 R CA -0.714 55.399 56.100 0.020 0.000 0.950 183 R CB 1.509 31.819 30.300 0.018 0.000 1.165 183 R HN 0.353 nan 8.270 nan 0.000 0.474 184 K N 2.672 123.086 120.400 0.023 0.000 2.281 184 K HA 0.400 4.720 4.320 -0.000 0.000 0.272 184 K C -1.206 175.410 176.600 0.025 0.000 1.048 184 K CA -0.603 55.692 56.287 0.014 0.000 0.898 184 K CB 1.061 33.519 32.500 -0.071 0.000 1.128 184 K HN 0.357 nan 8.250 nan 0.000 0.460 185 V N 2.730 122.724 119.914 0.134 0.000 2.850 185 V HA 0.215 4.335 4.120 -0.000 0.000 0.315 185 V C 0.006 176.392 176.094 0.486 0.000 1.064 185 V CA -1.028 61.397 62.300 0.209 0.000 0.979 185 V CB 1.423 33.323 31.823 0.129 0.000 1.039 185 V HN 0.759 nan 8.190 nan 0.000 0.452 186 H N 1.187 120.508 119.070 0.418 0.000 2.690 186 H HA 0.333 4.889 4.556 -0.000 0.000 0.365 186 H C 1.301 176.652 175.328 0.040 0.000 1.142 186 H CA 0.938 57.133 56.048 0.245 0.000 1.417 186 H CB 1.528 31.349 29.762 0.098 0.000 1.446 186 H HN 0.743 nan 8.280 nan 0.000 0.599 187 G N 2.330 110.966 108.800 -0.273 0.000 2.440 187 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.218 187 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.218 187 G C 0.914 175.804 174.900 -0.017 0.000 1.154 187 G CA 0.417 45.453 45.100 -0.107 0.000 0.767 187 G HN 0.682 nan 8.290 nan 0.000 0.552 188 E N -0.041 120.274 120.200 0.192 0.000 2.461 188 E HA 0.038 4.388 4.350 -0.000 0.000 0.196 188 E C 0.037 176.583 176.600 -0.089 0.000 1.129 188 E CA -0.057 56.320 56.400 -0.038 0.000 0.902 188 E CB -0.421 29.253 29.700 -0.043 0.000 0.963 188 E HN 0.240 nan 8.360 nan 0.000 0.503 189 C N 1.503 120.790 119.300 -0.023 0.000 2.285 189 C HA 0.308 4.768 4.460 -0.000 0.000 0.335 189 C C 0.741 175.748 174.990 0.028 0.000 1.267 189 C CA -1.049 57.990 59.018 0.036 0.000 1.762 189 C CB -1.086 26.698 27.740 0.072 0.000 2.365 189 C HN 0.245 nan 8.230 nan 0.000 0.527 190 Y N 1.252 121.572 120.300 0.033 0.000 2.223 190 Y HA 0.393 4.943 4.550 -0.000 0.000 0.352 190 Y C 0.838 176.761 175.900 0.038 0.000 1.293 190 Y CA 0.644 58.774 58.100 0.050 0.000 1.601 190 Y CB 0.392 38.941 38.460 0.148 0.000 1.407 190 Y HN 0.792 nan 8.280 nan 0.000 0.639 191 A N 0.557 123.486 122.820 0.183 0.000 2.458 191 A HA 0.351 4.671 4.320 -0.000 0.000 0.304 191 A C -0.535 177.049 177.584 0.000 0.000 1.026 191 A CA -0.446 51.630 52.037 0.065 0.000 1.021 191 A CB -0.348 18.665 19.000 0.023 0.000 1.479 191 A HN 0.714 nan 8.150 nan 0.000 0.385 192 T N 0.759 115.264 114.554 -0.082 0.000 2.870 192 T HA 0.435 4.785 4.350 -0.000 0.000 0.300 192 T C 0.438 174.923 174.700 -0.358 0.000 0.989 192 T CA 0.262 62.258 62.100 -0.174 0.000 1.139 192 T CB 0.685 69.460 68.868 -0.155 0.000 0.920 192 T HN 1.818 nan 8.240 nan 0.000 0.537 193 V N 5.333 125.152 119.914 -0.159 0.000 2.655 193 V HA 0.589 4.709 4.120 -0.000 0.000 0.300 193 V C 0.920 176.994 176.094 -0.033 0.000 1.044 193 V CA 1.609 63.856 62.300 -0.089 0.000 1.095 193 V CB -0.214 31.602 31.823 -0.011 0.000 0.952 193 V HN 1.693 nan 8.190 nan 0.000 0.485 194 G N 3.964 112.795 108.800 0.051 0.000 2.462 194 G HA2 0.447 4.407 3.960 -0.000 0.000 0.685 194 G HA3 0.447 4.407 3.960 -0.000 0.000 0.685 194 G C -0.479 174.602 174.900 0.301 0.000 1.295 194 G CA -0.221 44.973 45.100 0.157 0.000 0.941 194 G HN 1.907 nan 8.290 nan 0.000 0.554 195 A N -1.120 121.829 122.820 0.215 0.000 2.269 195 A HA 0.805 5.125 4.320 -0.000 0.000 0.319 195 A C 1.513 179.111 177.584 0.023 0.000 1.110 195 A CA 0.395 52.522 52.037 0.150 0.000 0.847 195 A CB 1.509 20.553 19.000 0.073 0.000 1.161 195 A HN 1.776 nan 8.150 nan 0.000 0.497 196 V N 1.021 120.861 119.914 -0.125 0.000 2.720 196 V HA 0.134 4.254 4.120 -0.000 0.000 0.256 196 V C 1.514 177.517 176.094 -0.152 0.000 1.082 196 V CA 1.703 63.825 62.300 -0.297 0.000 1.101 196 V CB -1.899 29.790 31.823 -0.223 0.000 0.693 196 V HN 1.914 nan 8.190 nan 0.000 0.479 197 G N 0.439 109.201 108.800 -0.062 0.000 2.819 197 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.682 197 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.682 197 G C 0.124 175.012 174.900 -0.020 0.000 1.481 197 G CA 0.200 45.283 45.100 -0.030 0.000 0.904 197 G HN 1.106 nan 8.290 nan 0.000 0.563 198 N N -1.780 116.922 118.700 0.004 0.000 2.726 198 N HA 0.005 4.745 4.740 -0.000 0.000 0.253 198 N C 1.024 176.563 175.510 0.048 0.000 1.059 198 N CA 1.109 54.173 53.050 0.023 0.000 0.701 198 N CB -1.140 37.357 38.487 0.017 0.000 0.899 198 N HN 2.103 nan 8.380 nan 0.000 0.548 199 A N -0.027 122.819 122.820 0.042 0.000 2.307 199 A HA 0.051 4.371 4.320 -0.000 0.000 0.218 199 A C 1.458 179.081 177.584 0.065 0.000 1.228 199 A CA 0.346 52.417 52.037 0.057 0.000 0.857 199 A CB 0.182 19.203 19.000 0.035 0.000 0.897 199 A HN 0.587 nan 8.150 nan 0.000 0.495 200 D N -1.014 119.423 120.400 0.061 0.000 2.323 200 D HA -0.072 4.568 4.640 -0.000 0.000 0.209 200 D C 1.454 177.787 176.300 0.056 0.000 0.973 200 D CA 0.513 54.535 54.000 0.038 0.000 0.874 200 D CB -0.045 40.761 40.800 0.010 0.000 0.930 200 D HN 0.683 nan 8.370 nan 0.000 0.521 201 H N 2.330 121.405 119.070 0.008 0.000 2.362 201 H HA -0.183 4.373 4.556 -0.000 0.000 0.294 201 H C 1.868 177.212 175.328 0.027 0.000 1.113 201 H CA 2.362 58.425 56.048 0.025 0.000 1.253 201 H CB 0.014 29.794 29.762 0.030 0.000 1.363 201 H HN 0.083 nan 8.280 nan 0.000 0.494 202 K N -0.481 119.894 120.400 -0.040 0.000 2.574 202 K HA -0.080 4.240 4.320 -0.000 0.000 0.193 202 K C 0.541 177.083 176.600 -0.096 0.000 1.035 202 K CA 1.302 57.535 56.287 -0.091 0.000 0.982 202 K CB 0.139 32.643 32.500 0.007 0.000 0.795 202 K HN 0.293 nan 8.250 nan 0.000 0.491 203 N N 1.383 120.033 118.700 -0.084 0.000 2.254 203 N HA 0.123 4.863 4.740 -0.000 0.000 0.190 203 N C 0.340 175.819 175.510 -0.050 0.000 1.107 203 N CA -0.037 52.982 53.050 -0.052 0.000 0.869 203 N CB 0.194 38.666 38.487 -0.024 0.000 0.983 203 N HN 0.411 nan 8.380 nan 0.000 0.487 204 I N -0.611 119.908 120.570 -0.084 0.000 2.517 204 I HA 0.157 4.327 4.170 -0.000 0.000 0.285 204 I C -0.178 175.926 176.117 -0.021 0.000 1.106 204 I CA -0.452 60.828 61.300 -0.034 0.000 1.402 204 I CB 0.407 38.393 38.000 -0.023 0.000 1.399 204 I HN -0.379 nan 8.210 nan 0.000 0.535 205 V N 7.970 127.896 119.914 0.021 0.000 2.339 205 V HA 0.090 4.210 4.120 -0.000 0.000 0.261 205 V C 1.349 177.461 176.094 0.031 0.000 1.058 205 V CA -0.288 62.023 62.300 0.019 0.000 0.897 205 V CB 0.798 32.650 31.823 0.049 0.000 1.052 205 V HN 0.842 nan 8.190 nan 0.000 0.480 206 L N 3.890 125.113 121.223 -0.000 0.000 2.011 206 L HA -0.263 4.077 4.340 -0.000 0.000 0.225 206 L C 2.039 178.890 176.870 -0.032 0.000 1.084 206 L CA 2.494 57.326 54.840 -0.013 0.000 0.791 206 L CB -0.534 41.498 42.059 -0.045 0.000 0.898 206 L HN 0.947 nan 8.230 nan 0.000 0.440 207 G N -1.029 107.751 108.800 -0.034 0.000 3.047 207 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.203 207 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.203 207 G C 0.303 175.159 174.900 -0.074 0.000 1.444 207 G CA 0.209 45.289 45.100 -0.033 0.000 1.020 207 G HN 0.445 nan 8.290 nan 0.000 0.563 208 K N -0.283 120.021 120.400 -0.160 0.000 2.082 208 K HA 0.906 5.226 4.320 -0.000 0.000 0.242 208 K C 1.453 177.939 176.600 -0.190 0.000 1.070 208 K CA 0.048 56.235 56.287 -0.168 0.000 0.892 208 K CB 1.186 33.562 32.500 -0.207 0.000 1.417 208 K HN 0.772 nan 8.250 nan 0.000 0.541 209 A N 0.327 123.042 122.820 -0.176 0.000 1.903 209 A HA 0.095 4.415 4.320 -0.000 0.000 0.213 209 A C 2.160 179.604 177.584 -0.233 0.000 1.185 209 A CA 1.530 53.474 52.037 -0.156 0.000 0.628 209 A CB -1.477 17.462 19.000 -0.102 0.000 0.830 209 A HN 0.821 nan 8.150 nan 0.000 0.446 210 G N -0.111 108.498 108.800 -0.319 0.000 2.491 210 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.218 210 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.218 210 G C 1.667 176.000 174.900 -0.945 0.000 1.180 210 G CA 1.377 46.175 45.100 -0.503 0.000 0.774 210 G HN 0.478 nan 8.290 nan 0.000 0.562 211 R N 0.521 120.358 120.500 -1.106 0.000 2.159 211 R HA -0.150 4.190 4.340 -0.000 0.000 0.252 211 R C 2.906 178.976 176.300 -0.383 0.000 1.144 211 R CA 2.145 57.651 56.100 -0.989 0.000 0.961 211 R CB -0.740 29.249 30.300 -0.518 0.000 0.877 211 R HN 0.348 nan 8.270 nan 0.000 0.444 212 S N -0.302 115.251 115.700 -0.245 0.000 2.368 212 S HA -0.053 4.417 4.470 -0.000 0.000 0.224 212 S C 1.766 176.361 174.600 -0.010 0.000 1.029 212 S CA 0.936 59.093 58.200 -0.072 0.000 0.988 212 S CB -0.149 63.016 63.200 -0.059 0.000 0.838 212 S HN 0.242 nan 8.310 nan 0.000 0.462 213 R N 0.568 121.027 120.500 -0.069 0.000 2.127 213 R HA -0.045 4.295 4.340 -0.000 0.000 0.238 213 R C 1.818 178.252 176.300 0.225 0.000 1.134 213 R CA 0.894 57.026 56.100 0.052 0.000 0.975 213 R CB -0.868 29.449 30.300 0.028 0.000 0.865 213 R HN 0.514 nan 8.270 nan 0.000 0.447 214 W N 1.029 122.377 121.300 0.081 0.000 2.355 214 W HA -0.040 4.620 4.660 -0.000 0.000 0.309 214 W C 1.686 178.276 176.519 0.119 0.000 1.206 214 W CA 0.492 57.900 57.345 0.105 0.000 1.284 214 W CB -0.970 28.552 29.460 0.104 0.000 1.145 214 W HN 0.010 nan 8.180 nan 0.000 0.502 215 L N 0.769 122.194 121.223 0.337 0.000 2.713 215 L HA 0.305 4.645 4.340 -0.000 0.000 0.245 215 L C 1.499 178.481 176.870 0.187 0.000 1.169 215 L CA 0.634 55.618 54.840 0.240 0.000 0.962 215 L CB -1.491 40.688 42.059 0.201 0.000 1.161 215 L HN 0.199 nan 8.230 nan 0.000 0.427 216 G N 1.606 110.520 108.800 0.191 0.000 2.246 216 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.273 216 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.273 216 G C 0.135 175.116 174.900 0.135 0.000 1.055 216 G CA -0.025 45.166 45.100 0.152 0.000 0.851 216 G HN 0.627 nan 8.290 nan 0.000 0.500 217 R N 0.192 120.770 120.500 0.129 0.000 2.422 217 R HA 0.525 4.865 4.340 -0.000 0.000 0.307 217 R C 0.392 176.762 176.300 0.117 0.000 1.004 217 R CA -1.058 55.119 56.100 0.129 0.000 0.882 217 R CB 1.503 31.875 30.300 0.120 0.000 1.164 217 R HN 0.237 nan 8.270 nan 0.000 0.489 218 R N 2.446 123.033 120.500 0.146 0.000 2.801 218 R HA 0.187 4.527 4.340 -0.000 0.000 0.273 218 R C -1.855 174.528 176.300 0.137 0.000 1.080 218 R CA -1.374 54.811 56.100 0.141 0.000 1.197 218 R CB -0.021 30.378 30.300 0.166 0.000 1.109 218 R HN 0.466 nan 8.270 nan 0.000 0.535 219 P HA -0.041 nan 4.420 nan 0.000 0.268 219 P C -0.975 176.298 177.300 -0.046 0.000 1.208 219 P CA 0.369 63.489 63.100 0.034 0.000 0.777 219 P CB 0.459 32.178 31.700 0.032 0.000 0.875 220 H N 0.482 119.340 119.070 -0.354 0.000 2.587 220 H HA 0.452 5.008 4.556 -0.000 0.000 0.325 220 H C -0.913 174.101 175.328 -0.522 0.000 1.012 220 H CA -0.989 54.523 56.048 -0.894 0.000 1.213 220 H CB 1.181 30.476 29.762 -0.779 0.000 1.431 220 H HN 0.177 nan 8.280 nan 0.000 0.492 221 V N 6.533 126.226 119.914 -0.367 0.000 2.481 221 V HA 0.422 4.542 4.120 -0.000 0.000 0.286 221 V C -0.128 175.960 176.094 -0.009 0.000 1.042 221 V CA -0.603 61.658 62.300 -0.066 0.000 0.928 221 V CB 0.883 32.713 31.823 0.011 0.000 0.986 221 V HN 0.874 nan 8.190 nan 0.000 0.462 222 R N 4.353 124.837 120.500 -0.026 0.000 2.694 222 R HA 0.287 4.627 4.340 -0.000 0.000 0.268 222 R C 1.503 177.672 176.300 -0.219 0.000 1.061 222 R CA 0.384 56.432 56.100 -0.086 0.000 1.133 222 R CB 0.352 30.600 30.300 -0.086 0.000 1.020 222 R HN 0.924 nan 8.270 nan 0.000 0.475 223 G N 1.025 109.537 108.800 -0.480 0.000 2.404 223 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.215 223 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.215 223 G C 1.444 176.050 174.900 -0.491 0.000 1.174 223 G CA 0.729 45.187 45.100 -1.070 0.000 0.780 223 G HN 0.676 nan 8.290 nan 0.000 0.537 224 A N 1.134 123.803 122.820 -0.252 0.000 2.009 224 A HA 0.022 4.342 4.320 -0.000 0.000 0.222 224 A C 2.738 180.275 177.584 -0.077 0.000 1.175 224 A CA 2.619 54.611 52.037 -0.075 0.000 0.651 224 A CB -0.696 18.288 19.000 -0.026 0.000 0.815 224 A HN 0.869 nan 8.150 nan 0.000 0.459 225 A N -0.091 122.671 122.820 -0.097 0.000 1.872 225 A HA 0.182 4.502 4.320 -0.000 0.000 0.214 225 A C 1.630 179.182 177.584 -0.054 0.000 1.187 225 A CA 1.157 53.157 52.037 -0.063 0.000 0.614 225 A CB -0.556 18.411 19.000 -0.054 0.000 0.826 225 A HN 0.738 nan 8.150 nan 0.000 0.442 226 M N -0.293 119.264 119.600 -0.072 0.000 2.036 226 M HA 0.287 4.767 4.480 -0.000 0.000 0.276 226 M C -0.422 175.863 176.300 -0.025 0.000 1.262 226 M CA -0.363 54.911 55.300 -0.043 0.000 1.097 226 M CB -0.358 32.218 32.600 -0.039 0.000 1.386 226 M HN 0.192 nan 8.290 nan 0.000 0.482 227 N N 0.507 119.201 118.700 -0.010 0.000 2.447 227 N HA 0.353 5.093 4.740 -0.000 0.000 0.271 227 N C -2.045 173.472 175.510 0.012 0.000 1.226 227 N CA -1.397 51.653 53.050 -0.000 0.000 0.980 227 N CB -0.094 38.391 38.487 -0.003 0.000 1.206 227 N HN 0.449 nan 8.380 nan 0.000 0.558 228 P HA -0.146 nan 4.420 nan 0.000 0.218 228 P C 0.910 178.211 177.300 0.002 0.000 1.148 228 P CA 1.090 64.200 63.100 0.016 0.000 0.822 228 P CB 0.133 31.839 31.700 0.010 0.000 0.784 229 V N 1.513 121.424 119.914 -0.004 0.000 2.490 229 V HA -0.168 3.952 4.120 -0.000 0.000 0.250 229 V C 1.100 177.180 176.094 -0.023 0.000 1.061 229 V CA 2.341 64.634 62.300 -0.012 0.000 1.064 229 V CB -1.364 30.453 31.823 -0.010 0.000 0.670 229 V HN 0.267 nan 8.190 nan 0.000 0.461 230 D N -1.756 118.633 120.400 -0.018 0.000 2.720 230 D HA 0.285 4.925 4.640 -0.000 0.000 0.285 230 D C 0.050 176.341 176.300 -0.015 0.000 1.359 230 D CA -0.260 53.719 54.000 -0.035 0.000 0.818 230 D CB 0.031 40.813 40.800 -0.030 0.000 1.108 230 D HN 0.427 nan 8.370 nan 0.000 0.474 231 H N -0.846 118.135 119.070 -0.149 0.000 2.836 231 H HA 0.032 4.588 4.556 -0.000 0.000 0.271 231 H C -2.585 172.663 175.328 -0.134 0.000 1.207 231 H CA -0.552 55.372 56.048 -0.207 0.000 1.785 231 H CB 0.725 30.350 29.762 -0.228 0.000 2.000 231 H HN -0.268 nan 8.280 nan 0.000 0.490 232 P HA -0.125 nan 4.420 nan 0.000 0.213 232 P C -0.089 177.416 177.300 0.343 0.000 1.176 232 P CA 1.609 64.795 63.100 0.144 0.000 0.919 232 P CB -0.126 31.619 31.700 0.075 0.000 0.791 233 H N -0.181 119.039 119.070 0.251 0.000 3.362 233 H HA 0.388 4.944 4.556 -0.000 0.000 0.248 233 H C 0.609 175.925 175.328 -0.019 0.000 1.276 233 H CA -0.729 55.342 56.048 0.039 0.000 1.520 233 H CB -0.798 28.925 29.762 -0.065 0.000 1.624 233 H HN 0.162 nan 8.280 nan 0.000 0.502 234 G N 1.669 110.532 108.800 0.105 0.000 2.659 234 G HA2 0.486 4.446 3.960 -0.000 0.000 0.291 234 G HA3 0.486 4.446 3.960 -0.000 0.000 0.291 234 G C -0.174 174.738 174.900 0.020 0.000 1.379 234 G CA -0.081 45.043 45.100 0.040 0.000 1.254 234 G HN 0.847 nan 8.290 nan 0.000 0.590 235 G N 0.184 108.986 108.800 0.004 0.000 2.660 235 G HA2 0.376 4.336 3.960 -0.000 0.000 0.247 235 G HA3 0.376 4.336 3.960 -0.000 0.000 0.247 235 G C 0.845 175.743 174.900 -0.003 0.000 1.328 235 G CA 0.452 45.552 45.100 -0.000 0.000 0.884 235 G HN 1.826 nan 8.290 nan 0.000 0.531 236 G N -1.101 107.695 108.800 -0.006 0.000 2.865 236 G HA2 0.472 4.432 3.960 -0.000 0.000 0.204 236 G HA3 0.472 4.432 3.960 -0.000 0.000 0.204 236 G C 0.742 175.638 174.900 -0.007 0.000 1.140 236 G CA 1.541 46.638 45.100 -0.005 0.000 0.842 236 G HN 0.745 nan 8.290 nan 0.000 0.631 237 E N 0.344 120.539 120.200 -0.009 0.000 4.138 237 E HA 0.471 4.821 4.350 -0.000 0.000 0.369 237 E C 1.081 177.674 176.600 -0.012 0.000 0.995 237 E CA -0.126 56.269 56.400 -0.010 0.000 2.264 237 E CB -0.608 29.087 29.700 -0.009 0.000 1.876 237 E HN 0.149 nan 8.360 nan 0.000 0.697 238 G N 1.817 110.610 108.800 -0.012 0.000 2.472 238 G HA2 0.038 3.998 3.960 -0.000 0.000 0.291 238 G HA3 0.038 3.998 3.960 -0.000 0.000 0.291 238 G C -0.338 174.553 174.900 -0.016 0.000 0.898 238 G CA 0.172 45.264 45.100 -0.013 0.000 1.645 238 G HN 0.249 nan 8.290 nan 0.000 0.459 239 R N -0.508 119.981 120.500 -0.018 0.000 3.672 239 R HA -0.026 4.314 4.340 -0.000 0.000 0.560 239 R C -0.134 176.152 176.300 -0.022 0.000 0.241 239 R CA 1.089 57.176 56.100 -0.021 0.000 1.736 239 R CB -1.423 28.864 30.300 -0.021 0.000 0.986 239 R HN 2.083 nan 8.270 nan 0.000 0.574 240 A N 0.137 122.940 122.820 -0.028 0.000 2.606 240 A HA 0.337 4.657 4.320 -0.000 0.000 0.303 240 A C -2.616 174.938 177.584 -0.049 0.000 0.981 240 A CA -0.846 51.172 52.037 -0.033 0.000 0.742 240 A CB 0.933 19.916 19.000 -0.029 0.000 1.229 240 A HN 0.514 nan 8.150 nan 0.000 0.401 241 P HA 0.339 nan 4.420 nan 0.000 0.244 241 P C 0.779 178.009 177.300 -0.117 0.000 1.769 241 P CA -0.073 62.982 63.100 -0.075 0.000 1.102 241 P CB 0.171 31.838 31.700 -0.055 0.000 1.937 242 R N 2.245 122.636 120.500 -0.182 0.000 3.738 242 R HA -0.287 4.053 4.340 -0.000 0.000 0.392 242 R C 1.504 177.704 176.300 -0.167 0.000 0.449 242 R CA 2.887 58.795 56.100 -0.321 0.000 0.983 242 R CB -2.252 27.778 30.300 -0.451 0.000 0.754 242 R HN 0.614 nan 8.270 nan 0.000 0.469 243 G N -0.065 108.655 108.800 -0.132 0.000 2.227 243 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.168 243 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.168 243 G C -0.341 174.527 174.900 -0.054 0.000 1.006 243 G CA 0.201 45.258 45.100 -0.070 0.000 0.684 243 G HN 0.667 nan 8.290 nan 0.000 0.489 244 R N -1.096 119.360 120.500 -0.074 0.000 2.752 244 R HA 0.585 4.925 4.340 -0.000 0.000 0.277 244 R C -3.133 173.147 176.300 -0.035 0.000 1.024 244 R CA -1.377 54.702 56.100 -0.035 0.000 0.866 244 R CB 0.382 30.677 30.300 -0.008 0.000 1.278 244 R HN 0.016 nan 8.270 nan 0.000 0.473 245 P HA 0.100 nan 4.420 nan 0.000 0.260 245 P C -2.313 175.025 177.300 0.064 0.000 1.185 245 P CA -0.696 62.422 63.100 0.030 0.000 0.763 245 P CB -0.221 31.508 31.700 0.049 0.000 0.776 246 P HA 0.017 nan 4.420 nan 0.000 0.259 246 P C -0.367 177.080 177.300 0.246 0.000 1.155 246 P CA 1.171 64.380 63.100 0.182 0.000 0.759 246 P CB 0.103 31.887 31.700 0.141 0.000 0.753 247 A N 2.750 125.787 122.820 0.362 0.000 2.532 247 A HA 0.718 5.038 4.320 -0.000 0.000 0.290 247 A C -0.047 177.363 177.584 -0.289 0.000 1.143 247 A CA -0.391 51.658 52.037 0.020 0.000 0.728 247 A CB 1.105 20.091 19.000 -0.024 0.000 1.317 247 A HN 0.465 nan 8.150 nan 0.000 0.414 248 S N 0.167 115.489 115.700 -0.630 0.000 2.681 248 S HA 0.505 4.975 4.470 -0.000 0.000 0.270 248 S C -2.070 171.844 174.600 -1.142 0.000 1.209 248 S CA -0.872 56.803 58.200 -0.876 0.000 0.988 248 S CB 0.475 62.807 63.200 -1.447 0.000 1.006 248 S HN 0.349 nan 8.310 nan 0.000 0.558 249 P HA -0.082 nan 4.420 nan 0.000 0.216 249 P C 0.952 177.493 177.300 -1.264 0.000 1.153 249 P CA 1.344 63.526 63.100 -1.531 0.000 0.858 249 P CB -0.069 30.647 31.700 -1.639 0.000 0.789 250 W N -1.692 119.318 121.300 -0.484 0.000 2.937 250 W HA 0.282 4.942 4.660 -0.000 0.000 0.245 250 W C 1.235 177.533 176.519 -0.368 0.000 1.306 250 W CA 1.015 58.157 57.345 -0.337 0.000 1.470 250 W CB -1.161 28.195 29.460 -0.173 0.000 1.132 250 W HN 0.165 nan 8.180 nan 0.000 0.675 251 G N -0.334 108.181 108.800 -0.475 0.000 2.159 251 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.227 251 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.227 251 G C 0.016 174.843 174.900 -0.122 0.000 0.986 251 G CA -0.140 44.790 45.100 -0.283 0.000 0.651 251 G HN 0.241 nan 8.290 nan 0.000 0.523 252 W N 0.810 122.165 121.300 0.092 0.000 2.448 252 W HA 0.730 5.390 4.660 -0.000 0.000 0.339 252 W C 0.345 176.914 176.519 0.082 0.000 1.124 252 W CA -1.313 56.083 57.345 0.085 0.000 1.262 252 W CB 0.298 29.815 29.460 0.094 0.000 1.251 252 W HN 0.126 nan 8.180 nan 0.000 0.597 253 Q N 1.066 121.116 119.800 0.418 0.000 2.349 253 Q HA -0.014 4.326 4.340 -0.000 0.000 0.287 253 Q C 0.565 176.844 176.000 0.465 0.000 1.044 253 Q CA 0.773 56.766 55.803 0.316 0.000 0.918 253 Q CB 0.897 29.762 28.738 0.212 0.000 1.242 253 Q HN 0.556 nan 8.270 nan 0.000 0.405 254 T N 1.039 115.793 114.554 0.333 0.000 3.170 254 T HA 0.098 4.448 4.350 -0.000 0.000 0.288 254 T C -0.256 174.578 174.700 0.223 0.000 0.992 254 T CA -0.136 62.184 62.100 0.366 0.000 0.909 254 T CB 0.275 69.333 68.868 0.316 0.000 1.133 254 T HN 0.192 nan 8.240 nan 0.000 0.530 255 K N 1.123 121.625 120.400 0.170 0.000 2.800 255 K HA 0.539 4.859 4.320 -0.000 0.000 0.185 255 K C 0.768 177.424 176.600 0.093 0.000 1.082 255 K CA 0.100 56.457 56.287 0.115 0.000 0.978 255 K CB 0.569 33.124 32.500 0.092 0.000 1.364 255 K HN 0.375 nan 8.250 nan 0.000 0.592 256 G N 0.442 109.297 108.800 0.092 0.000 2.617 256 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.197 256 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.197 256 G C -0.035 174.900 174.900 0.059 0.000 1.017 256 G CA -0.656 44.483 45.100 0.066 0.000 0.713 256 G HN 0.376 nan 8.290 nan 0.000 0.481 257 L N 2.491 123.762 121.223 0.079 0.000 2.615 257 L HA 0.238 4.578 4.340 -0.000 0.000 0.271 257 L C 0.746 177.620 176.870 0.007 0.000 1.183 257 L CA 0.234 55.106 54.840 0.054 0.000 0.933 257 L CB 0.336 42.450 42.059 0.090 0.000 1.199 257 L HN 0.187 nan 8.230 nan 0.000 0.487 258 K N 2.778 123.172 120.400 -0.009 0.000 2.258 258 K HA 0.087 4.407 4.320 -0.000 0.000 0.264 258 K C 0.518 177.074 176.600 -0.074 0.000 1.007 258 K CA -0.119 56.148 56.287 -0.033 0.000 0.941 258 K CB 1.374 33.861 32.500 -0.021 0.000 0.966 258 K HN 0.613 nan 8.250 nan 0.000 0.480 259 T N 0.977 115.475 114.554 -0.092 0.000 3.019 259 T HA 0.008 4.358 4.350 -0.000 0.000 0.247 259 T C 0.103 174.742 174.700 -0.102 0.000 0.992 259 T CA -0.132 61.887 62.100 -0.135 0.000 1.036 259 T CB 0.180 68.933 68.868 -0.191 0.000 1.063 259 T HN 0.619 nan 8.240 nan 0.000 0.476 260 R N 3.374 123.831 120.500 -0.073 0.000 2.478 260 R HA -0.084 4.256 4.340 -0.000 0.000 0.281 260 R C 0.066 176.334 176.300 -0.053 0.000 0.939 260 R CA 0.389 56.455 56.100 -0.056 0.000 1.120 260 R CB 0.182 30.460 30.300 -0.037 0.000 0.885 260 R HN 0.240 nan 8.270 nan 0.000 0.415 261 K N 4.759 125.128 120.400 -0.051 0.000 2.379 261 K HA 0.019 4.339 4.320 -0.000 0.000 0.284 261 K C 0.518 177.101 176.600 -0.029 0.000 1.044 261 K CA -0.425 55.836 56.287 -0.043 0.000 0.974 261 K CB 1.016 33.491 32.500 -0.042 0.000 0.962 261 K HN 0.680 nan 8.250 nan 0.000 0.474 262 R N 2.517 123.002 120.500 -0.025 0.000 2.223 262 R HA -0.193 4.147 4.340 -0.000 0.000 0.229 262 R C 0.753 177.047 176.300 -0.010 0.000 1.105 262 R CA 2.196 58.286 56.100 -0.016 0.000 0.880 262 R CB -0.169 30.122 30.300 -0.014 0.000 0.853 262 R HN 0.662 nan 8.270 nan 0.000 0.429 263 R N 1.563 122.058 120.500 -0.008 0.000 4.739 263 R HA 0.028 4.368 4.340 -0.000 0.000 0.203 263 R C -0.051 176.250 176.300 0.002 0.000 2.125 263 R CA 0.091 56.190 56.100 -0.002 0.000 1.743 263 R CB -0.164 30.135 30.300 -0.002 0.000 1.271 263 R HN 0.140 nan 8.270 nan 0.000 0.746 264 K N 1.810 122.212 120.400 0.002 0.000 2.218 264 K HA 0.130 4.450 4.320 -0.000 0.000 0.276 264 K C -1.342 175.274 176.600 0.027 0.000 1.022 264 K CA -1.833 54.457 56.287 0.006 0.000 0.946 264 K CB 0.977 33.475 32.500 -0.003 0.000 1.000 264 K HN -0.080 nan 8.250 nan 0.000 0.468 265 P HA -0.125 nan 4.420 nan 0.000 0.221 265 P C 1.013 178.394 177.300 0.136 0.000 1.150 265 P CA 0.942 64.088 63.100 0.077 0.000 0.800 265 P CB 0.257 31.992 31.700 0.058 0.000 0.787 266 S N -0.650 115.090 115.700 0.066 0.000 2.547 266 S HA -0.056 4.414 4.470 -0.000 0.000 0.235 266 S C 1.917 176.609 174.600 0.152 0.000 0.980 266 S CA 0.879 59.118 58.200 0.065 0.000 0.941 266 S CB -0.869 62.315 63.200 -0.028 0.000 0.763 266 S HN 0.066 nan 8.310 nan 0.000 0.532 267 S N 2.615 118.382 115.700 0.111 0.000 2.354 267 S HA -0.197 4.273 4.470 -0.000 0.000 0.219 267 S C 1.932 176.581 174.600 0.081 0.000 1.035 267 S CA 1.646 59.889 58.200 0.072 0.000 1.037 267 S CB -0.508 62.712 63.200 0.035 0.000 0.956 267 S HN 0.854 nan 8.310 nan 0.000 0.428 268 R N 0.658 121.195 120.500 0.061 0.000 2.261 268 R HA -0.100 4.240 4.340 -0.000 0.000 0.236 268 R C 1.005 177.148 176.300 -0.261 0.000 1.141 268 R CA 1.559 57.586 56.100 -0.122 0.000 1.001 268 R CB -0.810 29.342 30.300 -0.247 0.000 0.866 268 R HN 0.430 nan 8.270 nan 0.000 0.468 269 F N 0.695 120.573 119.950 -0.120 0.000 2.727 269 F HA 0.398 4.925 4.527 -0.000 0.000 0.302 269 F C 0.946 176.669 175.800 -0.128 0.000 1.097 269 F CA -0.442 57.449 58.000 -0.182 0.000 1.330 269 F CB 0.392 39.240 39.000 -0.254 0.000 1.084 269 F HN -0.114 nan 8.300 nan 0.000 0.578 270 I N 0.520 121.131 120.570 0.068 0.000 2.707 270 I HA 0.287 4.457 4.170 -0.000 0.000 0.309 270 I C 0.648 176.764 176.117 -0.002 0.000 1.001 270 I CA -0.488 60.830 61.300 0.029 0.000 1.129 270 I CB 2.177 40.194 38.000 0.029 0.000 1.308 270 I HN -0.008 nan 8.210 nan 0.000 0.466 271 I N 1.682 122.250 120.570 -0.002 0.000 4.864 271 I HA 0.296 4.466 4.170 -0.000 0.000 0.337 271 I C 0.661 176.775 176.117 -0.004 0.000 1.283 271 I CA 0.065 61.359 61.300 -0.009 0.000 1.350 271 I CB 0.432 38.425 38.000 -0.012 0.000 1.412 271 I HN 0.536 nan 8.210 nan 0.000 0.487 272 A N 2.188 125.008 122.820 0.000 0.000 3.981 272 A HA 0.848 5.168 4.320 -0.000 0.000 0.153 272 A C 0.038 177.623 177.584 0.002 0.000 1.090 272 A CA -0.327 51.711 52.037 0.001 0.000 0.990 272 A CB 0.610 19.613 19.000 0.004 0.000 1.553 272 A HN 0.265 nan 8.150 nan 0.000 0.696 273 R N 0.000 120.502 120.500 0.003 0.000 2.786 273 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 273 R CA 0.000 56.102 56.100 0.004 0.000 0.921 273 R CB 0.000 30.303 30.300 0.005 0.000 0.687 273 R HN 0.000 nan 8.270 nan 0.000 0.535