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 3a6k_1_F DATA FIRST_RESID 4 DATA SEQUENCE SVFVGELTWK EYEARVAAGD CVLMLPVGAL EQHGHHMCMN VDVLLPTAVC DATA SEQUENCE KRVAERIGAL VMPGLQYGYK SQQKSGGGNH FPGTTSLDGA TLTGTVQDII DATA SEQUENCE RELARHGARR LVLMNGHYQN SMFIVEGIDL ALRELRYAGI QDFKVVVLSY DATA SEQUENCE WDFVKDPAVI QQLYPEGFLG WDIEHGGVFE TSLMLALYPD LVDLDRVVDH DATA SEQUENCE PPATFPPYDV FPVDPARTPA PGTLSSAKTA SREKGELILE VCVQGIADAI DATA SEQUENCE REEFPPT 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.585 174.600 -0.026 0.000 1.055 4 S CA 0.000 58.225 58.200 0.042 0.000 1.107 4 S CB 0.000 63.278 63.200 0.131 0.000 0.593 5 V N 0.954 120.772 119.914 -0.160 0.000 3.647 5 V HA 0.559 4.679 4.120 -0.000 0.000 0.279 5 V C 0.069 175.974 176.094 -0.315 0.000 1.314 5 V CA 0.147 62.295 62.300 -0.253 0.000 1.125 5 V CB -1.053 30.559 31.823 -0.351 0.000 0.907 5 V HN 0.574 nan 8.190 nan 0.000 0.434 6 F N 0.285 120.254 119.950 0.030 0.000 2.421 6 F HA 0.432 4.959 4.527 -0.000 0.000 0.358 6 F C 1.570 177.394 175.800 0.040 0.000 1.115 6 F CA -0.153 57.867 58.000 0.033 0.000 1.160 6 F CB 1.630 40.644 39.000 0.024 0.000 1.123 6 F HN -0.183 nan 8.300 nan 0.000 0.508 7 V N 3.554 123.591 119.914 0.206 0.000 2.380 7 V HA -0.311 3.809 4.120 -0.000 0.000 0.251 7 V C 2.348 178.498 176.094 0.092 0.000 1.063 7 V CA 2.397 64.775 62.300 0.131 0.000 1.055 7 V CB -1.090 30.772 31.823 0.064 0.000 0.657 7 V HN 1.065 nan 8.190 nan 0.000 0.455 8 G N -0.950 107.921 108.800 0.119 0.000 2.470 8 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.220 8 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.220 8 G C 1.340 176.282 174.900 0.070 0.000 1.121 8 G CA 0.594 45.733 45.100 0.065 0.000 0.766 8 G HN 0.606 nan 8.290 nan 0.000 0.553 9 E N -0.591 119.679 120.200 0.117 0.000 2.479 9 E HA 0.243 4.593 4.350 -0.000 0.000 0.193 9 E C 0.542 177.193 176.600 0.085 0.000 1.049 9 E CA -0.388 56.072 56.400 0.100 0.000 0.870 9 E CB 0.260 30.045 29.700 0.141 0.000 0.944 9 E HN 0.346 nan 8.360 nan 0.000 0.492 10 L N 0.125 121.401 121.223 0.089 0.000 2.416 10 L HA 0.340 4.680 4.340 -0.000 0.000 0.263 10 L C 0.598 177.512 176.870 0.073 0.000 1.065 10 L CA -0.607 54.281 54.840 0.081 0.000 0.798 10 L CB 1.276 43.405 42.059 0.117 0.000 1.267 10 L HN -0.144 nan 8.230 nan 0.000 0.467 11 T N -0.518 114.069 114.554 0.054 0.000 2.934 11 T HA 0.092 4.442 4.350 -0.000 0.000 0.283 11 T C 0.974 175.729 174.700 0.092 0.000 1.005 11 T CA -0.468 61.661 62.100 0.048 0.000 1.041 11 T CB 1.167 70.008 68.868 -0.046 0.000 1.042 11 T HN 0.763 nan 8.240 nan 0.000 0.505 12 W N 2.141 123.458 121.300 0.028 0.000 2.392 12 W HA -0.065 4.595 4.660 -0.000 0.000 0.279 12 W C 0.944 177.511 176.519 0.081 0.000 1.225 12 W CA 0.486 57.858 57.345 0.046 0.000 1.233 12 W CB -0.491 28.971 29.460 0.003 0.000 1.122 12 W HN 0.440 nan 8.180 nan 0.000 0.561 13 K N 1.385 121.362 120.400 -0.706 0.000 2.025 13 K HA -0.134 4.185 4.320 -0.000 0.000 0.207 13 K C 1.917 178.341 176.600 -0.293 0.000 1.049 13 K CA 1.956 57.781 56.287 -0.770 0.000 0.933 13 K CB -0.580 31.461 32.500 -0.764 0.000 0.714 13 K HN 0.381 nan 8.250 nan 0.000 0.438 14 E N -0.508 119.596 120.200 -0.160 0.000 2.077 14 E HA -0.212 4.138 4.350 -0.000 0.000 0.193 14 E C 2.010 178.610 176.600 0.000 0.000 0.989 14 E CA 1.083 57.443 56.400 -0.066 0.000 0.800 14 E CB -0.319 29.366 29.700 -0.025 0.000 0.746 14 E HN 0.296 nan 8.360 nan 0.000 0.452 15 Y N 2.101 122.373 120.300 -0.047 0.000 2.163 15 Y HA -0.212 4.338 4.550 -0.000 0.000 0.288 15 Y C 2.306 178.200 175.900 -0.011 0.000 1.136 15 Y CA 1.950 60.044 58.100 -0.009 0.000 1.147 15 Y CB -0.079 38.396 38.460 0.025 0.000 0.987 15 Y HN -0.026 nan 8.280 nan 0.000 0.509 16 E N 0.121 120.320 120.200 -0.002 0.000 2.118 16 E HA -0.247 4.103 4.350 -0.000 0.000 0.195 16 E C 2.218 178.731 176.600 -0.145 0.000 0.992 16 E CA 1.179 57.539 56.400 -0.066 0.000 0.804 16 E CB -0.335 29.419 29.700 0.090 0.000 0.741 16 E HN 0.574 nan 8.360 nan 0.000 0.458 17 A N 1.290 124.029 122.820 -0.135 0.000 1.933 17 A HA -0.156 4.164 4.320 -0.000 0.000 0.218 17 A C 2.156 179.658 177.584 -0.137 0.000 1.175 17 A CA 1.121 53.085 52.037 -0.122 0.000 0.628 17 A CB -0.343 18.590 19.000 -0.111 0.000 0.814 17 A HN 0.124 nan 8.150 nan 0.000 0.444 18 R N -0.477 119.917 120.500 -0.176 0.000 2.075 18 R HA -0.041 4.299 4.340 -0.000 0.000 0.232 18 R C 2.076 178.242 176.300 -0.223 0.000 1.126 18 R CA 1.422 57.412 56.100 -0.182 0.000 0.963 18 R CB -1.261 28.932 30.300 -0.177 0.000 0.858 18 R HN 0.423 nan 8.270 nan 0.000 0.435 19 V N 1.482 121.194 119.914 -0.337 0.000 2.515 19 V HA -0.147 3.973 4.120 -0.000 0.000 0.250 19 V C 2.480 178.478 176.094 -0.161 0.000 1.058 19 V CA 1.530 63.662 62.300 -0.281 0.000 1.064 19 V CB -0.808 30.806 31.823 -0.348 0.000 0.675 19 V HN 0.282 nan 8.190 nan 0.000 0.461 20 A N 0.285 123.022 122.820 -0.138 0.000 2.024 20 A HA -0.129 4.191 4.320 -0.000 0.000 0.220 20 A C 2.413 179.952 177.584 -0.074 0.000 1.164 20 A CA 1.809 53.796 52.037 -0.084 0.000 0.643 20 A CB -0.614 18.344 19.000 -0.071 0.000 0.806 20 A HN 0.581 nan 8.150 nan 0.000 0.451 21 A N -1.744 121.023 122.820 -0.087 0.000 2.024 21 A HA 0.245 4.565 4.320 -0.000 0.000 0.220 21 A C 2.262 179.808 177.584 -0.064 0.000 1.164 21 A CA 1.787 53.781 52.037 -0.071 0.000 0.643 21 A CB -0.976 17.978 19.000 -0.077 0.000 0.806 21 A HN 1.936 nan 8.150 nan 0.000 0.451 22 G N -0.633 108.121 108.800 -0.075 0.000 2.195 22 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.246 22 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.246 22 G C 0.257 175.111 174.900 -0.077 0.000 0.984 22 G CA 1.014 46.074 45.100 -0.067 0.000 0.633 22 G HN 1.062 nan 8.290 nan 0.000 0.525 23 D N -0.653 119.696 120.400 -0.086 0.000 2.620 23 D HA 0.296 4.936 4.640 -0.000 0.000 0.260 23 D C 0.645 176.870 176.300 -0.125 0.000 1.367 23 D CA 0.094 54.040 54.000 -0.089 0.000 0.805 23 D CB -0.843 39.928 40.800 -0.049 0.000 1.096 23 D HN 0.401 nan 8.370 nan 0.000 0.488 24 C N 1.196 120.407 119.300 -0.149 0.000 2.648 24 C HA 0.412 4.872 4.460 -0.000 0.000 0.415 24 C C 0.338 175.191 174.990 -0.228 0.000 1.366 24 C CA -0.094 58.825 59.018 -0.165 0.000 1.756 24 C CB -0.477 27.159 27.740 -0.173 0.000 2.549 24 C HN 0.204 nan 8.230 nan 0.000 0.597 25 V N 8.325 128.112 119.914 -0.212 0.000 2.435 25 V HA 0.433 4.552 4.120 -0.000 0.000 0.290 25 V C 0.140 176.132 176.094 -0.170 0.000 1.030 25 V CA -0.303 61.819 62.300 -0.298 0.000 0.881 25 V CB 1.454 33.124 31.823 -0.255 0.000 0.983 25 V HN 0.728 nan 8.190 nan 0.000 0.445 26 L N 5.666 126.790 121.223 -0.164 0.000 2.325 26 L HA 0.657 4.997 4.340 -0.000 0.000 0.278 26 L C -0.319 176.545 176.870 -0.010 0.000 1.023 26 L CA -0.382 54.439 54.840 -0.032 0.000 0.811 26 L CB 1.789 43.875 42.059 0.045 0.000 1.249 26 L HN 0.485 nan 8.230 nan 0.000 0.431 27 M N 4.520 124.135 119.600 0.025 0.000 2.393 27 M HA 0.485 4.965 4.480 -0.000 0.000 0.316 27 M C -1.345 174.999 176.300 0.074 0.000 1.087 27 M CA -0.671 54.655 55.300 0.044 0.000 0.937 27 M CB 2.786 35.398 32.600 0.020 0.000 1.668 27 M HN 0.315 nan 8.290 nan 0.000 0.438 28 L N 5.527 126.802 121.223 0.087 0.000 2.404 28 L HA 0.664 5.004 4.340 -0.000 0.000 0.272 28 L C -2.765 174.166 176.870 0.103 0.000 0.980 28 L CA -1.336 53.564 54.840 0.100 0.000 0.836 28 L CB 1.871 43.989 42.059 0.099 0.000 1.238 28 L HN 0.300 nan 8.230 nan 0.000 0.408 29 P HA 0.328 nan 4.420 nan 0.000 0.280 29 P C -1.330 176.041 177.300 0.119 0.000 1.244 29 P CA -0.270 62.902 63.100 0.121 0.000 0.784 29 P CB 1.450 33.226 31.700 0.127 0.000 0.913 30 V N 3.219 123.215 119.914 0.136 0.000 2.409 30 V HA 0.639 4.759 4.120 -0.000 0.000 0.290 30 V C 0.743 176.946 176.094 0.182 0.000 1.017 30 V CA -0.120 62.266 62.300 0.144 0.000 0.841 30 V CB 1.092 33.002 31.823 0.146 0.000 1.003 30 V HN 0.783 nan 8.190 nan 0.000 0.426 31 G N 2.972 111.858 108.800 0.143 0.000 3.341 31 G HA2 0.972 4.932 3.960 -0.000 0.000 0.177 31 G HA3 0.972 4.932 3.960 -0.000 0.000 0.177 31 G C -0.445 174.492 174.900 0.063 0.000 1.236 31 G CA -0.111 45.078 45.100 0.150 0.000 0.888 31 G HN 1.294 nan 8.290 nan 0.000 0.644 32 A N -1.913 120.875 122.820 -0.054 0.000 2.549 32 A HA 0.539 4.859 4.320 -0.000 0.000 0.291 32 A C -2.209 175.273 177.584 -0.170 0.000 1.034 32 A CA -0.478 51.440 52.037 -0.198 0.000 0.655 32 A CB 1.104 19.742 19.000 -0.602 0.000 1.299 32 A HN 1.411 nan 8.150 nan 0.000 0.427 33 L N 1.256 122.373 121.223 -0.175 0.000 2.301 33 L HA 0.774 5.114 4.340 -0.000 0.000 0.278 33 L C -0.145 176.709 176.870 -0.028 0.000 1.022 33 L CA 0.339 55.106 54.840 -0.122 0.000 0.854 33 L CB 0.627 42.595 42.059 -0.152 0.000 1.226 33 L HN 0.790 nan 8.230 nan 0.000 0.429 34 E N 2.638 122.868 120.200 0.051 0.000 2.366 34 E HA 0.335 4.685 4.350 -0.000 0.000 0.278 34 E C -1.353 175.346 176.600 0.164 0.000 0.923 34 E CA -0.852 55.595 56.400 0.079 0.000 0.761 34 E CB 1.521 31.251 29.700 0.050 0.000 1.231 34 E HN 0.629 nan 8.360 nan 0.000 0.443 35 Q N 1.985 121.808 119.800 0.037 0.000 2.349 35 Q HA 0.094 4.434 4.340 -0.000 0.000 0.287 35 Q C -1.008 174.951 176.000 -0.067 0.000 1.044 35 Q CA 0.841 56.640 55.803 -0.006 0.000 0.918 35 Q CB 0.397 29.036 28.738 -0.165 0.000 1.242 35 Q HN 0.522 nan 8.270 nan 0.000 0.405 36 H N 1.845 120.865 119.070 -0.085 0.000 2.716 36 H HA 0.490 5.046 4.556 -0.000 0.000 0.230 36 H C 0.172 175.380 175.328 -0.200 0.000 1.401 36 H CA 0.362 56.285 56.048 -0.208 0.000 1.168 36 H CB 0.669 30.286 29.762 -0.241 0.000 1.935 36 H HN 1.118 nan 8.280 nan 0.000 0.538 37 G N -0.377 108.417 108.800 -0.011 0.000 2.782 37 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.228 37 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.228 37 G C 0.476 175.537 174.900 0.268 0.000 1.372 37 G CA -0.072 45.127 45.100 0.164 0.000 0.862 37 G HN 0.671 nan 8.290 nan 0.000 0.547 38 H N 0.258 119.430 119.070 0.171 0.000 2.529 38 H HA -0.041 4.515 4.556 -0.000 0.000 0.277 38 H C 2.110 177.523 175.328 0.142 0.000 0.999 38 H CA 1.081 57.209 56.048 0.135 0.000 1.256 38 H CB 0.160 30.004 29.762 0.137 0.000 1.402 38 H HN 0.675 nan 8.280 nan 0.000 0.566 39 H N -0.677 118.489 119.070 0.160 0.000 2.575 39 H HA 0.234 4.790 4.556 -0.000 0.000 0.267 39 H C 0.426 175.795 175.328 0.067 0.000 0.966 39 H CA -0.014 56.091 56.048 0.096 0.000 1.165 39 H CB 0.362 30.166 29.762 0.071 0.000 1.433 39 H HN 0.177 nan 8.280 nan 0.000 0.544 40 M N 1.156 120.558 119.600 -0.331 0.000 2.619 40 M HA 0.313 4.793 4.480 -0.000 0.000 0.297 40 M C 0.057 176.279 176.300 -0.130 0.000 1.229 40 M CA -1.061 54.092 55.300 -0.246 0.000 0.860 40 M CB 3.079 35.460 32.600 -0.365 0.000 1.741 40 M HN 0.189 nan 8.290 nan 0.000 0.462 41 C N 0.042 119.270 119.300 -0.120 0.000 2.633 41 C HA 0.338 4.798 4.460 -0.000 0.000 0.345 41 C C 1.338 176.266 174.990 -0.104 0.000 1.384 41 C CA -0.508 58.452 59.018 -0.097 0.000 2.418 41 C CB -0.030 27.643 27.740 -0.111 0.000 2.425 41 C HN 1.020 nan 8.230 nan 0.000 0.705 42 M N 1.835 121.397 119.600 -0.062 0.000 2.502 42 M HA 0.055 4.535 4.480 -0.000 0.000 0.243 42 M C 1.080 177.340 176.300 -0.066 0.000 1.130 42 M CA 0.362 55.660 55.300 -0.003 0.000 1.055 42 M CB -0.453 32.161 32.600 0.024 0.000 1.457 42 M HN 0.929 nan 8.290 nan 0.000 0.488 43 N N -0.183 118.428 118.700 -0.148 0.000 2.276 43 N HA 0.030 4.770 4.740 -0.000 0.000 0.212 43 N C 0.888 176.278 175.510 -0.201 0.000 1.127 43 N CA -0.027 52.922 53.050 -0.169 0.000 0.834 43 N CB -0.694 37.681 38.487 -0.186 0.000 1.014 43 N HN 0.001 nan 8.380 nan 0.000 0.491 44 V N 0.837 120.570 119.914 -0.302 0.000 2.278 44 V HA -0.292 3.828 4.120 -0.000 0.000 0.251 44 V C 1.300 177.339 176.094 -0.092 0.000 1.062 44 V CA 2.213 64.320 62.300 -0.321 0.000 1.038 44 V CB -0.481 30.898 31.823 -0.740 0.000 0.646 44 V HN 0.311 nan 8.190 nan 0.000 0.447 45 D N -0.825 119.583 120.400 0.014 0.000 2.378 45 D HA -0.069 4.571 4.640 -0.000 0.000 0.222 45 D C 1.756 178.152 176.300 0.160 0.000 0.980 45 D CA 0.713 54.838 54.000 0.208 0.000 0.907 45 D CB 0.144 41.121 40.800 0.295 0.000 0.899 45 D HN 0.382 nan 8.370 nan 0.000 0.527 46 V N -0.151 119.785 119.914 0.037 0.000 2.788 46 V HA 0.014 4.134 4.120 -0.000 0.000 0.241 46 V C 2.375 178.470 176.094 0.002 0.000 1.083 46 V CA 0.293 62.602 62.300 0.015 0.000 1.103 46 V CB 0.084 31.867 31.823 -0.067 0.000 0.800 46 V HN 0.132 nan 8.190 nan 0.000 0.476 47 L N -0.332 120.847 121.223 -0.073 0.000 2.017 47 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 47 L C 2.419 179.312 176.870 0.039 0.000 1.073 47 L CA 1.664 56.439 54.840 -0.109 0.000 0.745 47 L CB -0.553 41.279 42.059 -0.378 0.000 0.894 47 L HN 0.298 nan 8.230 nan 0.000 0.432 48 L N -0.063 121.188 121.223 0.046 0.000 1.976 48 L HA -0.135 4.204 4.340 -0.000 0.000 0.209 48 L C -0.032 176.776 176.870 -0.104 0.000 1.071 48 L CA 1.453 56.289 54.840 -0.007 0.000 0.746 48 L CB -2.178 39.903 42.059 0.036 0.000 0.890 48 L HN 0.235 nan 8.230 nan 0.000 0.432 49 P HA -0.131 nan 4.420 nan 0.000 0.218 49 P C 1.465 178.803 177.300 0.062 0.000 1.149 49 P CA 1.515 64.657 63.100 0.069 0.000 0.817 49 P CB -0.136 31.729 31.700 0.275 0.000 0.785 50 T N 0.123 114.733 114.554 0.093 0.000 2.777 50 T HA -0.041 4.309 4.350 -0.000 0.000 0.266 50 T C 2.101 176.891 174.700 0.149 0.000 1.040 50 T CA 1.616 63.801 62.100 0.141 0.000 1.141 50 T CB -0.722 68.231 68.868 0.141 0.000 0.868 50 T HN 0.090 nan 8.240 nan 0.000 0.444 51 A N 1.032 123.921 122.820 0.115 0.000 1.873 51 A HA -0.032 4.287 4.320 -0.000 0.000 0.215 51 A C 2.583 180.170 177.584 0.006 0.000 1.186 51 A CA 1.304 53.398 52.037 0.097 0.000 0.616 51 A CB -1.022 18.043 19.000 0.108 0.000 0.823 51 A HN 0.339 nan 8.150 nan 0.000 0.442 52 V N -0.909 118.968 119.914 -0.062 0.000 2.295 52 V HA -0.323 3.797 4.120 -0.000 0.000 0.246 52 V C 2.674 178.733 176.094 -0.059 0.000 1.049 52 V CA 2.008 64.250 62.300 -0.097 0.000 1.024 52 V CB -1.153 30.565 31.823 -0.175 0.000 0.648 52 V HN 0.710 nan 8.190 nan 0.000 0.447 53 C N -0.290 118.995 119.300 -0.024 0.000 2.398 53 C HA -0.228 4.232 4.460 -0.000 0.000 0.276 53 C C 2.858 177.808 174.990 -0.067 0.000 1.222 53 C CA 1.806 60.811 59.018 -0.021 0.000 1.746 53 C CB -0.924 26.834 27.740 0.031 0.000 2.039 53 C HN 0.608 nan 8.230 nan 0.000 0.470 54 K N 0.263 120.631 120.400 -0.054 0.000 2.009 54 K HA -0.192 4.127 4.320 -0.000 0.000 0.210 54 K C 2.286 178.816 176.600 -0.117 0.000 1.049 54 K CA 1.618 57.822 56.287 -0.138 0.000 0.929 54 K CB -0.197 32.304 32.500 0.001 0.000 0.714 54 K HN 0.462 nan 8.250 nan 0.000 0.440 55 R N -0.023 120.435 120.500 -0.071 0.000 2.066 55 R HA -0.081 4.259 4.340 -0.000 0.000 0.232 55 R C 2.337 178.593 176.300 -0.073 0.000 1.131 55 R CA 1.415 57.474 56.100 -0.068 0.000 0.955 55 R CB -0.340 29.924 30.300 -0.059 0.000 0.851 55 R HN 0.054 nan 8.270 nan 0.000 0.432 56 V N 1.084 120.952 119.914 -0.076 0.000 2.343 56 V HA -0.252 3.868 4.120 -0.000 0.000 0.247 56 V C 2.415 178.467 176.094 -0.070 0.000 1.051 56 V CA 2.008 64.264 62.300 -0.073 0.000 1.036 56 V CB -0.719 31.056 31.823 -0.080 0.000 0.654 56 V HN 0.428 nan 8.190 nan 0.000 0.451 57 A N -0.320 122.447 122.820 -0.088 0.000 1.902 57 A HA -0.235 4.085 4.320 -0.000 0.000 0.217 57 A C 2.173 179.698 177.584 -0.097 0.000 1.181 57 A CA 1.851 53.828 52.037 -0.099 0.000 0.623 57 A CB -0.455 18.455 19.000 -0.149 0.000 0.818 57 A HN 0.626 nan 8.150 nan 0.000 0.443 58 E N -0.834 119.303 120.200 -0.106 0.000 2.077 58 E HA -0.203 4.147 4.350 -0.000 0.000 0.193 58 E C 2.301 178.864 176.600 -0.061 0.000 0.989 58 E CA 1.201 57.549 56.400 -0.087 0.000 0.800 58 E CB -0.174 29.476 29.700 -0.082 0.000 0.746 58 E HN 0.611 nan 8.360 nan 0.000 0.452 59 R N 1.278 121.744 120.500 -0.056 0.000 2.092 59 R HA -0.096 4.244 4.340 -0.000 0.000 0.231 59 R C 2.210 178.489 176.300 -0.035 0.000 1.119 59 R CA 1.487 57.562 56.100 -0.042 0.000 0.970 59 R CB -0.117 30.158 30.300 -0.040 0.000 0.864 59 R HN 0.317 nan 8.270 nan 0.000 0.440 60 I N -3.717 116.831 120.570 -0.036 0.000 3.976 60 I HA 0.426 4.596 4.170 -0.000 0.000 0.337 60 I C 0.433 176.533 176.117 -0.029 0.000 1.359 60 I CA 0.323 61.609 61.300 -0.024 0.000 1.098 60 I CB 0.888 38.882 38.000 -0.010 0.000 1.027 60 I HN 0.241 nan 8.210 nan 0.000 0.394 61 G N 1.996 110.771 108.800 -0.042 0.000 2.212 61 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.255 61 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.255 61 G C 0.108 174.975 174.900 -0.055 0.000 1.062 61 G CA 0.125 45.197 45.100 -0.047 0.000 0.815 61 G HN 0.943 nan 8.290 nan 0.000 0.497 62 A N -0.872 121.911 122.820 -0.063 0.000 2.282 62 A HA 0.967 5.287 4.320 -0.000 0.000 0.324 62 A C 0.135 177.674 177.584 -0.074 0.000 1.119 62 A CA -0.757 51.240 52.037 -0.067 0.000 0.880 62 A CB 1.191 20.156 19.000 -0.058 0.000 1.294 62 A HN 0.823 nan 8.150 nan 0.000 0.493 63 L N 0.109 121.302 121.223 -0.050 0.000 2.334 63 L HA 0.595 4.935 4.340 -0.000 0.000 0.273 63 L C -0.994 175.860 176.870 -0.027 0.000 1.013 63 L CA -1.001 53.820 54.840 -0.032 0.000 0.816 63 L CB 1.990 44.085 42.059 0.060 0.000 1.278 63 L HN 0.398 nan 8.230 nan 0.000 0.431 64 V N 2.916 122.794 119.914 -0.060 0.000 2.417 64 V HA 0.394 4.514 4.120 -0.000 0.000 0.291 64 V C 0.363 176.548 176.094 0.152 0.000 1.024 64 V CA -0.631 61.674 62.300 0.008 0.000 0.861 64 V CB 1.616 33.372 31.823 -0.111 0.000 0.985 64 V HN 0.625 nan 8.190 nan 0.000 0.436 65 M N 4.994 124.681 119.600 0.145 0.000 2.227 65 M HA 0.400 4.880 4.480 -0.000 0.000 0.316 65 M C -2.348 174.049 176.300 0.161 0.000 1.144 65 M CA -2.278 53.108 55.300 0.143 0.000 1.121 65 M CB 0.161 32.828 32.600 0.112 0.000 1.440 65 M HN 0.275 nan 8.290 nan 0.000 0.473 66 P HA 0.098 nan 4.420 nan 0.000 0.268 66 P C 0.002 177.350 177.300 0.080 0.000 1.204 66 P CA 0.097 63.246 63.100 0.082 0.000 0.768 66 P CB 0.319 32.046 31.700 0.045 0.000 0.842 67 G N 2.745 111.586 108.800 0.068 0.000 2.539 67 G HA2 0.335 4.295 3.960 -0.000 0.000 0.258 67 G HA3 0.335 4.295 3.960 -0.000 0.000 0.258 67 G C -0.574 174.358 174.900 0.053 0.000 1.202 67 G CA -0.675 44.466 45.100 0.068 0.000 0.851 67 G HN 0.428 nan 8.290 nan 0.000 0.556 68 L N 1.982 123.246 121.223 0.068 0.000 2.295 68 L HA 0.122 4.462 4.340 -0.000 0.000 0.288 68 L C 1.359 178.247 176.870 0.030 0.000 1.079 68 L CA -0.622 54.264 54.840 0.076 0.000 0.830 68 L CB 1.393 43.514 42.059 0.103 0.000 1.200 68 L HN 0.551 nan 8.230 nan 0.000 0.438 69 Q N 2.468 122.254 119.800 -0.023 0.000 2.224 69 Q HA -0.041 4.299 4.340 -0.000 0.000 0.203 69 Q C -0.479 175.242 176.000 -0.464 0.000 0.970 69 Q CA 1.235 56.881 55.803 -0.262 0.000 0.865 69 Q CB -0.074 28.428 28.738 -0.394 0.000 0.922 69 Q HN 0.497 nan 8.270 nan 0.000 0.445 70 Y N -0.763 119.542 120.300 0.009 0.000 2.376 70 Y HA 0.622 5.172 4.550 -0.000 0.000 0.340 70 Y C 0.769 176.680 175.900 0.019 0.000 0.965 70 Y CA -0.720 57.378 58.100 -0.004 0.000 1.078 70 Y CB 1.960 40.417 38.460 -0.006 0.000 1.193 70 Y HN -0.102 nan 8.280 nan 0.000 0.452 71 G N 0.554 109.428 108.800 0.124 0.000 3.175 71 G HA2 0.292 4.252 3.960 -0.000 0.000 0.255 71 G HA3 0.292 4.252 3.960 -0.000 0.000 0.255 71 G C -1.820 173.201 174.900 0.201 0.000 1.352 71 G CA -0.717 44.486 45.100 0.173 0.000 1.037 71 G HN 0.463 nan 8.290 nan 0.000 0.556 72 Y N 0.799 121.218 120.300 0.198 0.000 2.385 72 Y HA 0.346 4.896 4.550 -0.000 0.000 0.346 72 Y C 1.171 177.201 175.900 0.217 0.000 1.270 72 Y CA -0.083 58.086 58.100 0.114 0.000 1.472 72 Y CB 0.512 39.030 38.460 0.096 0.000 1.354 72 Y HN 0.347 nan 8.280 nan 0.000 0.611 73 K N 2.032 121.808 120.400 -1.039 0.000 2.524 73 K HA 0.046 4.366 4.320 -0.000 0.000 0.279 73 K C 0.072 176.567 176.600 -0.174 0.000 0.993 73 K CA 0.242 56.164 56.287 -0.609 0.000 1.030 73 K CB 0.269 32.292 32.500 -0.795 0.000 0.891 73 K HN 0.590 nan 8.250 nan 0.000 0.488 74 S N 2.723 118.432 115.700 0.014 0.000 2.549 74 S HA 0.025 4.495 4.470 -0.000 0.000 0.279 74 S C -0.434 174.207 174.600 0.070 0.000 1.321 74 S CA -0.693 57.564 58.200 0.095 0.000 1.054 74 S CB 0.500 63.731 63.200 0.052 0.000 0.899 74 S HN 0.312 nan 8.310 nan 0.000 0.497 75 Q N 2.833 122.670 119.800 0.062 0.000 2.274 75 Q HA 0.211 4.551 4.340 -0.000 0.000 0.260 75 Q C 0.937 176.913 176.000 -0.041 0.000 0.974 75 Q CA -0.422 55.421 55.803 0.067 0.000 0.876 75 Q CB 1.518 30.321 28.738 0.108 0.000 1.297 75 Q HN 0.960 nan 8.270 nan 0.000 0.446 76 Q N 2.868 122.630 119.800 -0.063 0.000 2.045 76 Q HA -0.201 4.139 4.340 -0.000 0.000 0.206 76 Q C 0.514 176.308 176.000 -0.343 0.000 0.991 76 Q CA 1.941 57.674 55.803 -0.117 0.000 0.851 76 Q CB 0.176 28.826 28.738 -0.146 0.000 0.911 76 Q HN 0.456 nan 8.270 nan 0.000 0.418 77 K N -0.181 119.866 120.400 -0.588 0.000 2.616 77 K HA -0.043 4.276 4.320 -0.000 0.000 0.192 77 K C 0.802 177.154 176.600 -0.415 0.000 1.031 77 K CA 0.889 56.682 56.287 -0.823 0.000 1.004 77 K CB 0.210 32.273 32.500 -0.729 0.000 0.810 77 K HN 0.331 nan 8.250 nan 0.000 0.497 78 S N -3.350 112.174 115.700 -0.294 0.000 2.702 78 S HA 0.145 4.615 4.470 -0.000 0.000 0.257 78 S C 0.810 175.234 174.600 -0.293 0.000 0.981 78 S CA -0.274 57.746 58.200 -0.300 0.000 1.414 78 S CB 1.021 63.956 63.200 -0.441 0.000 1.239 78 S HN 0.206 nan 8.310 nan 0.000 0.676 79 G N -0.070 108.525 108.800 -0.342 0.000 4.247 79 G HA2 0.520 4.480 3.960 -0.000 0.000 0.231 79 G HA3 0.520 4.480 3.960 -0.000 0.000 0.231 79 G C 0.949 175.492 174.900 -0.595 0.000 1.079 79 G CA 0.256 44.915 45.100 -0.735 0.000 0.850 79 G HN 1.410 nan 8.290 nan 0.000 0.435 80 G N -0.426 108.252 108.800 -0.204 0.000 2.498 80 G HA2 0.332 4.292 3.960 -0.000 0.000 0.229 80 G HA3 0.332 4.292 3.960 -0.000 0.000 0.229 80 G C 1.139 176.255 174.900 0.361 0.000 1.156 80 G CA 1.064 46.198 45.100 0.056 0.000 0.680 80 G HN 2.412 nan 8.290 nan 0.000 0.512 81 G N -1.000 107.949 108.800 0.249 0.000 2.335 81 G HA2 0.371 4.331 3.960 -0.000 0.000 0.592 81 G HA3 0.371 4.331 3.960 -0.000 0.000 0.592 81 G C -0.456 174.666 174.900 0.371 0.000 1.442 81 G CA 0.353 45.696 45.100 0.405 0.000 0.976 81 G HN 1.104 nan 8.290 nan 0.000 0.652 82 N N -0.181 118.704 118.700 0.309 0.000 2.322 82 N HA 0.101 4.841 4.740 -0.000 0.000 0.216 82 N C 1.578 177.208 175.510 0.200 0.000 1.144 82 N CA 0.697 53.860 53.050 0.188 0.000 0.830 82 N CB 0.001 38.542 38.487 0.089 0.000 1.034 82 N HN 0.656 nan 8.380 nan 0.000 0.484 83 H N -2.003 117.114 119.070 0.078 0.000 2.575 83 H HA 0.124 4.680 4.556 -0.000 0.000 0.267 83 H C -0.289 174.981 175.328 -0.097 0.000 0.966 83 H CA -0.347 55.675 56.048 -0.044 0.000 1.165 83 H CB -0.527 29.155 29.762 -0.133 0.000 1.433 83 H HN 0.017 nan 8.280 nan 0.000 0.544 84 F N 4.286 124.020 119.950 -0.360 0.000 2.429 84 F HA 0.290 4.817 4.527 -0.000 0.000 0.348 84 F C -1.488 174.257 175.800 -0.092 0.000 1.109 84 F CA -2.043 55.810 58.000 -0.246 0.000 1.232 84 F CB 0.532 39.397 39.000 -0.225 0.000 1.157 84 F HN 0.058 nan 8.300 nan 0.000 0.564 85 P HA 0.246 nan 4.420 nan 0.000 0.275 85 P C 0.656 178.011 177.300 0.092 0.000 1.266 85 P CA 0.443 63.587 63.100 0.073 0.000 0.793 85 P CB 1.015 32.742 31.700 0.046 0.000 1.074 86 G N -0.406 108.433 108.800 0.065 0.000 2.990 86 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.225 86 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.225 86 G C 0.329 175.268 174.900 0.065 0.000 1.304 86 G CA 0.535 45.671 45.100 0.060 0.000 0.816 86 G HN 0.718 nan 8.290 nan 0.000 0.528 87 T N 2.888 117.486 114.554 0.073 0.000 2.792 87 T HA 0.449 4.799 4.350 -0.000 0.000 0.286 87 T C 0.146 174.885 174.700 0.065 0.000 0.970 87 T CA 1.302 63.438 62.100 0.060 0.000 1.187 87 T CB 0.672 69.578 68.868 0.062 0.000 0.915 87 T HN 0.478 nan 8.240 nan 0.000 0.529 88 T N 4.122 118.728 114.554 0.087 0.000 2.912 88 T HA 0.409 4.759 4.350 -0.000 0.000 0.326 88 T C -0.010 174.772 174.700 0.136 0.000 1.080 88 T CA -0.711 61.464 62.100 0.123 0.000 1.000 88 T CB 0.707 69.713 68.868 0.231 0.000 1.008 88 T HN 0.456 nan 8.240 nan 0.000 0.473 89 S N 2.960 118.686 115.700 0.043 0.000 2.593 89 S HA 0.669 5.139 4.470 -0.000 0.000 0.297 89 S C 0.002 174.590 174.600 -0.021 0.000 1.112 89 S CA -0.939 57.264 58.200 0.006 0.000 1.043 89 S CB 1.068 64.219 63.200 -0.081 0.000 1.054 89 S HN 0.484 nan 8.310 nan 0.000 0.516 90 L N 1.461 122.683 121.223 -0.002 0.000 2.375 90 L HA 0.477 4.816 4.340 -0.000 0.000 0.268 90 L C -0.079 176.779 176.870 -0.020 0.000 1.058 90 L CA -1.014 53.821 54.840 -0.009 0.000 0.803 90 L CB 0.726 42.807 42.059 0.037 0.000 1.212 90 L HN 0.494 nan 8.230 nan 0.000 0.451 91 D N 0.662 121.048 120.400 -0.022 0.000 2.344 91 D HA 0.120 4.759 4.640 -0.000 0.000 0.244 91 D C 0.965 177.229 176.300 -0.059 0.000 1.134 91 D CA 0.275 54.271 54.000 -0.007 0.000 0.930 91 D CB 1.645 42.433 40.800 -0.019 0.000 1.175 91 D HN 0.680 nan 8.370 nan 0.000 0.437 92 G N 0.940 109.612 108.800 -0.214 0.000 2.476 92 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.218 92 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.218 92 G C 1.413 176.152 174.900 -0.268 0.000 1.164 92 G CA 1.280 45.871 45.100 -0.847 0.000 0.768 92 G HN 0.545 nan 8.290 nan 0.000 0.560 93 A N 0.147 122.916 122.820 -0.085 0.000 1.940 93 A HA -0.036 4.284 4.320 -0.000 0.000 0.219 93 A C 2.530 180.113 177.584 -0.003 0.000 1.176 93 A CA 2.506 54.542 52.037 -0.002 0.000 0.631 93 A CB -0.854 18.149 19.000 0.006 0.000 0.814 93 A HN 0.333 nan 8.150 nan 0.000 0.446 94 T N -0.165 114.376 114.554 -0.021 0.000 2.821 94 T HA -0.084 4.266 4.350 -0.000 0.000 0.267 94 T C 1.797 176.506 174.700 0.015 0.000 1.046 94 T CA 1.357 63.453 62.100 -0.006 0.000 1.139 94 T CB -0.272 68.587 68.868 -0.015 0.000 0.871 94 T HN 0.313 nan 8.240 nan 0.000 0.454 95 L N 1.263 122.494 121.223 0.015 0.000 2.072 95 L HA 0.012 4.352 4.340 -0.000 0.000 0.205 95 L C 2.453 179.372 176.870 0.082 0.000 1.079 95 L CA 1.832 56.710 54.840 0.063 0.000 0.752 95 L CB -1.394 40.716 42.059 0.085 0.000 0.906 95 L HN 0.134 nan 8.230 nan 0.000 0.436 96 T N -0.308 114.301 114.554 0.092 0.000 2.684 96 T HA -0.145 4.205 4.350 -0.000 0.000 0.267 96 T C 1.692 176.422 174.700 0.051 0.000 1.036 96 T CA 1.469 63.629 62.100 0.099 0.000 1.148 96 T CB -0.970 67.972 68.868 0.122 0.000 0.863 96 T HN 0.590 nan 8.240 nan 0.000 0.436 97 G N 0.791 109.613 108.800 0.036 0.000 2.442 97 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.219 97 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.219 97 G C 1.708 176.618 174.900 0.017 0.000 1.141 97 G CA 1.478 46.589 45.100 0.019 0.000 0.763 97 G HN 0.462 nan 8.290 nan 0.000 0.554 98 T N 0.684 115.256 114.554 0.029 0.000 2.777 98 T HA -0.086 4.264 4.350 -0.000 0.000 0.266 98 T C 2.552 177.270 174.700 0.030 0.000 1.040 98 T CA 1.140 63.259 62.100 0.032 0.000 1.141 98 T CB -0.227 68.671 68.868 0.050 0.000 0.868 98 T HN 0.066 nan 8.240 nan 0.000 0.444 99 V N 1.625 121.562 119.914 0.039 0.000 2.295 99 V HA -0.233 3.887 4.120 -0.000 0.000 0.246 99 V C 2.681 178.773 176.094 -0.004 0.000 1.049 99 V CA 2.019 64.338 62.300 0.031 0.000 1.024 99 V CB -0.728 31.123 31.823 0.046 0.000 0.648 99 V HN 0.511 nan 8.190 nan 0.000 0.447 100 Q N -0.164 119.629 119.800 -0.012 0.000 2.061 100 Q HA -0.287 4.053 4.340 -0.000 0.000 0.204 100 Q C 1.923 177.888 176.000 -0.058 0.000 0.984 100 Q CA 2.348 58.124 55.803 -0.045 0.000 0.846 100 Q CB -0.203 28.516 28.738 -0.032 0.000 0.902 100 Q HN 0.635 nan 8.270 nan 0.000 0.421 101 D N 0.373 120.753 120.400 -0.034 0.000 2.117 101 D HA -0.138 4.502 4.640 -0.000 0.000 0.197 101 D C 1.948 178.219 176.300 -0.049 0.000 0.987 101 D CA 1.169 55.147 54.000 -0.037 0.000 0.829 101 D CB -0.195 40.594 40.800 -0.017 0.000 0.961 101 D HN 0.390 nan 8.370 nan 0.000 0.460 102 I N 0.658 121.209 120.570 -0.032 0.000 2.226 102 I HA -0.218 3.952 4.170 -0.000 0.000 0.245 102 I C 2.382 178.462 176.117 -0.061 0.000 1.100 102 I CA 0.728 62.011 61.300 -0.028 0.000 1.374 102 I CB -0.121 37.887 38.000 0.013 0.000 1.057 102 I HN -0.050 nan 8.210 nan 0.000 0.413 103 I N 0.271 120.787 120.570 -0.091 0.000 2.286 103 I HA -0.299 3.871 4.170 -0.000 0.000 0.248 103 I C 2.784 178.731 176.117 -0.284 0.000 1.115 103 I CA 1.190 62.367 61.300 -0.206 0.000 1.392 103 I CB -0.412 37.412 38.000 -0.293 0.000 1.065 103 I HN 0.208 nan 8.210 nan 0.000 0.418 104 R N 0.891 121.271 120.500 -0.201 0.000 2.081 104 R HA -0.179 4.161 4.340 -0.000 0.000 0.235 104 R C 2.184 178.396 176.300 -0.146 0.000 1.131 104 R CA 1.425 57.423 56.100 -0.169 0.000 0.960 104 R CB -0.028 30.207 30.300 -0.108 0.000 0.856 104 R HN 0.292 nan 8.270 nan 0.000 0.436 105 E N 0.695 120.801 120.200 -0.156 0.000 2.072 105 E HA -0.170 4.180 4.350 -0.000 0.000 0.191 105 E C 2.133 178.430 176.600 -0.505 0.000 0.985 105 E CA 0.965 57.218 56.400 -0.245 0.000 0.801 105 E CB -0.125 29.462 29.700 -0.188 0.000 0.750 105 E HN 0.419 nan 8.360 nan 0.000 0.452 106 L N 0.444 121.483 121.223 -0.307 0.000 2.046 106 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 106 L C 2.590 179.513 176.870 0.088 0.000 1.077 106 L CA 1.071 55.826 54.840 -0.141 0.000 0.747 106 L CB -0.609 41.568 42.059 0.196 0.000 0.896 106 L HN 0.060 nan 8.230 nan 0.000 0.432 107 A N 0.211 123.107 122.820 0.126 0.000 1.908 107 A HA -0.259 4.061 4.320 -0.000 0.000 0.218 107 A C 2.449 180.106 177.584 0.121 0.000 1.181 107 A CA 1.838 54.003 52.037 0.214 0.000 0.627 107 A CB -0.613 18.398 19.000 0.018 0.000 0.818 107 A HN 0.362 nan 8.150 nan 0.000 0.445 108 R N -0.950 119.567 120.500 0.027 0.000 2.120 108 R HA -0.165 4.174 4.340 -0.000 0.000 0.234 108 R C 1.845 178.261 176.300 0.193 0.000 1.123 108 R CA 1.712 57.856 56.100 0.073 0.000 0.975 108 R CB -0.460 29.862 30.300 0.037 0.000 0.866 108 R HN 0.808 nan 8.270 nan 0.000 0.446 109 H N -1.925 117.230 119.070 0.143 0.000 2.491 109 H HA 0.013 4.569 4.556 -0.000 0.000 0.290 109 H C 1.231 176.631 175.328 0.120 0.000 1.050 109 H CA 0.392 56.544 56.048 0.174 0.000 1.309 109 H CB 0.367 30.305 29.762 0.293 0.000 1.392 109 H HN 0.612 nan 8.280 nan 0.000 0.554 110 G N 0.055 108.989 108.800 0.223 0.000 2.231 110 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.206 110 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.206 110 G C 0.480 175.424 174.900 0.075 0.000 0.996 110 G CA -0.102 45.072 45.100 0.123 0.000 0.645 110 G HN 0.611 nan 8.290 nan 0.000 0.498 111 A N 0.077 122.963 122.820 0.110 0.000 2.466 111 A HA 0.681 5.001 4.320 -0.000 0.000 0.238 111 A C 1.265 178.740 177.584 -0.181 0.000 1.074 111 A CA 0.825 52.852 52.037 -0.016 0.000 0.774 111 A CB 0.260 19.308 19.000 0.079 0.000 1.015 111 A HN 0.373 nan 8.150 nan 0.000 0.498 112 R N 0.194 120.405 120.500 -0.481 0.000 2.519 112 R HA 0.128 4.468 4.340 -0.000 0.000 0.375 112 R C -0.612 175.046 176.300 -1.068 0.000 0.926 112 R CA 0.138 55.708 56.100 -0.883 0.000 1.166 112 R CB 0.520 30.607 30.300 -0.356 0.000 1.626 112 R HN 0.783 nan 8.270 nan 0.000 0.529 113 R N 0.935 120.907 120.500 -0.880 0.000 2.451 113 R HA 0.460 4.800 4.340 -0.000 0.000 0.307 113 R C -1.269 174.612 176.300 -0.697 0.000 0.965 113 R CA -0.718 54.806 56.100 -0.959 0.000 0.865 113 R CB 2.070 31.609 30.300 -1.267 0.000 1.174 113 R HN -0.160 nan 8.270 nan 0.000 0.455 114 L N 2.806 123.814 121.223 -0.358 0.000 2.410 114 L HA 0.545 4.885 4.340 -0.000 0.000 0.270 114 L C -1.428 175.525 176.870 0.138 0.000 0.983 114 L CA -0.721 54.102 54.840 -0.028 0.000 0.822 114 L CB 2.370 44.565 42.059 0.226 0.000 1.285 114 L HN 0.333 nan 8.230 nan 0.000 0.409 115 V N 6.184 126.170 119.914 0.119 0.000 2.384 115 V HA 0.460 4.580 4.120 -0.000 0.000 0.287 115 V C -0.246 175.918 176.094 0.116 0.000 1.020 115 V CA -0.451 61.949 62.300 0.166 0.000 0.850 115 V CB 1.537 33.455 31.823 0.157 0.000 0.987 115 V HN 0.614 nan 8.190 nan 0.000 0.436 116 L N 5.525 126.814 121.223 0.111 0.000 2.262 116 L HA 0.551 4.891 4.340 -0.000 0.000 0.288 116 L C -0.071 176.841 176.870 0.069 0.000 1.035 116 L CA 0.050 54.944 54.840 0.089 0.000 0.820 116 L CB 1.237 43.345 42.059 0.082 0.000 1.204 116 L HN 0.640 nan 8.230 nan 0.000 0.424 117 M N 4.392 124.038 119.600 0.076 0.000 2.055 117 M HA 0.305 4.785 4.480 -0.000 0.000 0.347 117 M C -0.490 175.866 176.300 0.095 0.000 1.123 117 M CA -0.486 54.858 55.300 0.073 0.000 1.035 117 M CB 0.635 33.289 32.600 0.090 0.000 1.484 117 M HN 0.466 nan 8.290 nan 0.000 0.428 118 N N 2.839 121.555 118.700 0.028 0.000 2.514 118 N HA 0.450 5.190 4.740 -0.000 0.000 0.277 118 N C 0.360 175.928 175.510 0.097 0.000 1.126 118 N CA 0.186 53.267 53.050 0.053 0.000 0.978 118 N CB 1.415 39.883 38.487 -0.031 0.000 1.106 118 N HN 0.759 nan 8.380 nan 0.000 0.461 119 G N 0.852 109.855 108.800 0.339 0.000 3.695 119 G HA2 0.015 3.975 3.960 -0.000 0.000 0.277 119 G HA3 0.015 3.975 3.960 -0.000 0.000 0.277 119 G C -0.725 174.602 174.900 0.712 0.000 1.001 119 G CA -0.075 45.396 45.100 0.618 0.000 0.837 119 G HN 0.702 nan 8.290 nan 0.000 0.492 120 H N -0.810 118.554 119.070 0.490 0.000 2.970 120 H HA 0.349 4.905 4.556 -0.000 0.000 0.315 120 H C 0.615 176.217 175.328 0.458 0.000 0.992 120 H CA -1.210 55.086 56.048 0.412 0.000 1.363 120 H CB 0.666 30.605 29.762 0.295 0.000 1.532 120 H HN -0.011 nan 8.280 nan 0.000 0.514 121 Y N 3.436 123.765 120.300 0.047 0.000 2.062 121 Y HA -0.387 4.162 4.550 -0.000 0.000 0.273 121 Y C 1.715 177.592 175.900 -0.038 0.000 1.206 121 Y CA 2.606 60.729 58.100 0.038 0.000 1.125 121 Y CB 0.084 38.436 38.460 -0.180 0.000 0.951 121 Y HN 0.703 nan 8.280 nan 0.000 0.501 122 Q N 0.043 119.720 119.800 -0.206 0.000 2.291 122 Q HA -0.143 4.197 4.340 -0.000 0.000 0.205 122 Q C 1.741 177.881 176.000 0.232 0.000 0.970 122 Q CA 1.308 57.139 55.803 0.046 0.000 0.876 122 Q CB -0.307 28.540 28.738 0.182 0.000 0.935 122 Q HN 0.499 nan 8.270 nan 0.000 0.455 123 N N -0.414 118.421 118.700 0.226 0.000 2.244 123 N HA -0.081 4.659 4.740 -0.000 0.000 0.183 123 N C 1.401 177.011 175.510 0.167 0.000 1.016 123 N CA 0.973 54.217 53.050 0.324 0.000 0.866 123 N CB -0.276 38.402 38.487 0.318 0.000 0.980 123 N HN 0.095 nan 8.380 nan 0.000 0.430 124 S N 1.311 117.015 115.700 0.006 0.000 2.427 124 S HA -0.225 4.245 4.470 -0.000 0.000 0.261 124 S C 1.863 176.373 174.600 -0.149 0.000 1.091 124 S CA 1.558 59.699 58.200 -0.099 0.000 1.251 124 S CB -0.265 62.814 63.200 -0.203 0.000 1.160 124 S HN 0.279 nan 8.310 nan 0.000 0.436 125 M N -0.070 119.354 119.600 -0.293 0.000 2.279 125 M HA 0.019 4.499 4.480 -0.000 0.000 0.264 125 M C 1.846 177.839 176.300 -0.513 0.000 1.062 125 M CA 1.270 56.302 55.300 -0.446 0.000 1.099 125 M CB -1.570 30.660 32.600 -0.617 0.000 1.394 125 M HN 0.309 nan 8.290 nan 0.000 0.426 126 F N -0.363 119.510 119.950 -0.129 0.000 2.367 126 F HA -0.014 4.512 4.527 -0.000 0.000 0.298 126 F C 2.255 178.025 175.800 -0.049 0.000 1.094 126 F CA 0.516 58.452 58.000 -0.107 0.000 1.409 126 F CB -0.578 38.340 39.000 -0.137 0.000 1.064 126 F HN 0.029 nan 8.300 nan 0.000 0.528 127 I N -0.798 119.825 120.570 0.087 0.000 2.286 127 I HA -0.208 3.961 4.170 -0.000 0.000 0.245 127 I C 2.213 178.334 176.117 0.006 0.000 1.104 127 I CA 0.694 62.031 61.300 0.061 0.000 1.397 127 I CB -0.394 37.637 38.000 0.052 0.000 1.072 127 I HN -0.081 nan 8.210 nan 0.000 0.417 128 V N 0.803 120.689 119.914 -0.046 0.000 2.343 128 V HA -0.270 3.850 4.120 -0.000 0.000 0.247 128 V C 2.499 178.556 176.094 -0.061 0.000 1.051 128 V CA 2.088 64.349 62.300 -0.064 0.000 1.036 128 V CB -0.557 31.203 31.823 -0.104 0.000 0.654 128 V HN 0.420 nan 8.190 nan 0.000 0.451 129 E N 0.981 121.137 120.200 -0.072 0.000 2.106 129 E HA -0.100 4.249 4.350 -0.000 0.000 0.192 129 E C 2.197 178.785 176.600 -0.021 0.000 0.984 129 E CA 1.521 57.890 56.400 -0.051 0.000 0.806 129 E CB -0.744 28.930 29.700 -0.045 0.000 0.750 129 E HN 0.455 nan 8.360 nan 0.000 0.458 130 G N 0.713 109.515 108.800 0.004 0.000 2.422 130 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.218 130 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.218 130 G C 1.683 176.565 174.900 -0.029 0.000 1.146 130 G CA 0.982 46.083 45.100 0.002 0.000 0.769 130 G HN 0.328 nan 8.290 nan 0.000 0.547 131 I N 0.622 121.176 120.570 -0.026 0.000 2.202 131 I HA -0.123 4.047 4.170 -0.000 0.000 0.242 131 I C 2.432 178.512 176.117 -0.060 0.000 1.091 131 I CA 1.554 62.831 61.300 -0.039 0.000 1.368 131 I CB -0.246 37.748 38.000 -0.009 0.000 1.058 131 I HN 0.153 nan 8.210 nan 0.000 0.410 132 D N 1.109 121.476 120.400 -0.054 0.000 2.097 132 D HA -0.176 4.464 4.640 -0.000 0.000 0.195 132 D C 2.287 178.536 176.300 -0.086 0.000 0.989 132 D CA 1.381 55.342 54.000 -0.064 0.000 0.827 132 D CB -0.032 40.734 40.800 -0.057 0.000 0.966 132 D HN 0.195 nan 8.370 nan 0.000 0.456 133 L N 0.006 121.185 121.223 -0.073 0.000 2.046 133 L HA -0.132 4.208 4.340 -0.000 0.000 0.208 133 L C 2.600 179.402 176.870 -0.114 0.000 1.077 133 L CA 1.163 55.955 54.840 -0.080 0.000 0.747 133 L CB -0.597 41.434 42.059 -0.046 0.000 0.896 133 L HN 0.108 nan 8.230 nan 0.000 0.432 134 A N 0.044 122.793 122.820 -0.119 0.000 1.930 134 A HA -0.116 4.204 4.320 -0.000 0.000 0.217 134 A C 2.231 179.691 177.584 -0.207 0.000 1.175 134 A CA 1.185 53.124 52.037 -0.163 0.000 0.627 134 A CB -0.563 18.324 19.000 -0.189 0.000 0.815 134 A HN 0.363 nan 8.150 nan 0.000 0.443 135 L N -1.075 120.036 121.223 -0.186 0.000 2.201 135 L HA -0.118 4.222 4.340 -0.000 0.000 0.212 135 L C 2.735 179.480 176.870 -0.208 0.000 1.105 135 L CA 1.351 56.087 54.840 -0.173 0.000 0.775 135 L CB -0.466 41.531 42.059 -0.103 0.000 0.913 135 L HN 0.492 nan 8.230 nan 0.000 0.440 136 R N 0.648 120.998 120.500 -0.252 0.000 2.066 136 R HA -0.188 4.152 4.340 -0.000 0.000 0.232 136 R C 2.085 177.987 176.300 -0.664 0.000 1.131 136 R CA 1.577 57.420 56.100 -0.428 0.000 0.955 136 R CB -0.067 30.016 30.300 -0.361 0.000 0.851 136 R HN 0.352 nan 8.270 nan 0.000 0.432 137 E N 0.399 120.360 120.200 -0.399 0.000 2.051 137 E HA -0.181 4.169 4.350 -0.000 0.000 0.192 137 E C 2.105 178.617 176.600 -0.147 0.000 0.991 137 E CA 1.372 57.633 56.400 -0.233 0.000 0.799 137 E CB -0.050 29.592 29.700 -0.098 0.000 0.748 137 E HN 0.374 nan 8.360 nan 0.000 0.449 138 L N 0.214 121.341 121.223 -0.159 0.000 2.079 138 L HA -0.200 4.140 4.340 -0.000 0.000 0.210 138 L C 2.707 179.547 176.870 -0.051 0.000 1.081 138 L CA 1.070 55.855 54.840 -0.093 0.000 0.752 138 L CB -0.406 41.580 42.059 -0.120 0.000 0.896 138 L HN 0.091 nan 8.230 nan 0.000 0.433 139 R N -0.670 119.761 120.500 -0.116 0.000 2.081 139 R HA -0.192 4.148 4.340 -0.000 0.000 0.235 139 R C 2.390 178.732 176.300 0.069 0.000 1.131 139 R CA 1.497 57.562 56.100 -0.058 0.000 0.960 139 R CB -0.195 30.021 30.300 -0.140 0.000 0.856 139 R HN 0.185 nan 8.270 nan 0.000 0.436 140 Y N -0.404 119.892 120.300 -0.006 0.000 2.333 140 Y HA -0.016 4.534 4.550 -0.000 0.000 0.290 140 Y C 1.913 177.812 175.900 -0.002 0.000 1.144 140 Y CA 0.653 58.751 58.100 -0.005 0.000 1.228 140 Y CB -0.485 37.970 38.460 -0.009 0.000 0.985 140 Y HN 0.180 nan 8.280 nan 0.000 0.542 141 A N -0.873 122.037 122.820 0.149 0.000 2.337 141 A HA 0.484 4.804 4.320 -0.000 0.000 0.227 141 A C 1.943 179.567 177.584 0.066 0.000 1.259 141 A CA 0.572 52.661 52.037 0.087 0.000 0.870 141 A CB -0.950 18.084 19.000 0.057 0.000 0.927 141 A HN 0.517 nan 8.150 nan 0.000 0.497 142 G N -0.571 108.272 108.800 0.072 0.000 2.143 142 G HA2 -0.230 3.729 3.960 -0.000 0.000 0.248 142 G HA3 -0.230 3.729 3.960 -0.000 0.000 0.248 142 G C 0.015 174.946 174.900 0.052 0.000 0.991 142 G CA 0.473 45.608 45.100 0.058 0.000 0.689 142 G HN 0.525 nan 8.290 nan 0.000 0.522 143 I N 0.093 120.693 120.570 0.050 0.000 2.355 143 I HA 0.373 4.543 4.170 -0.000 0.000 0.288 143 I C 0.825 176.978 176.117 0.060 0.000 0.999 143 I CA -0.423 60.915 61.300 0.063 0.000 1.163 143 I CB 1.702 39.747 38.000 0.075 0.000 1.316 143 I HN 0.117 nan 8.210 nan 0.000 0.454 144 Q N 3.413 123.255 119.800 0.070 0.000 2.093 144 Q HA 0.043 4.383 4.340 -0.000 0.000 0.217 144 Q C -0.109 175.943 176.000 0.088 0.000 0.785 144 Q CA -0.064 55.779 55.803 0.067 0.000 1.038 144 Q CB 0.847 29.611 28.738 0.044 0.000 1.190 144 Q HN 0.715 nan 8.270 nan 0.000 0.468 145 D N -0.261 120.202 120.400 0.105 0.000 2.463 145 D HA 0.010 4.650 4.640 -0.000 0.000 0.224 145 D C -0.340 176.030 176.300 0.116 0.000 1.174 145 D CA -0.372 53.683 54.000 0.091 0.000 0.829 145 D CB -0.212 40.621 40.800 0.056 0.000 0.993 145 D HN -0.023 nan 8.370 nan 0.000 0.497 146 F N 1.877 121.845 119.950 0.029 0.000 2.405 146 F HA 0.373 4.900 4.527 -0.000 0.000 0.355 146 F C 0.099 175.936 175.800 0.062 0.000 1.121 146 F CA -0.882 57.138 58.000 0.033 0.000 1.112 146 F CB 1.150 40.157 39.000 0.012 0.000 1.126 146 F HN -0.277 nan 8.300 nan 0.000 0.481 147 K N 5.491 125.975 120.400 0.140 0.000 2.270 147 K HA 0.716 5.036 4.320 -0.000 0.000 0.255 147 K C -1.934 174.886 176.600 0.367 0.000 0.936 147 K CA -0.678 55.775 56.287 0.277 0.000 0.809 147 K CB 1.664 34.349 32.500 0.309 0.000 1.131 147 K HN 0.504 nan 8.250 nan 0.000 0.427 148 V N 3.861 123.984 119.914 0.348 0.000 2.604 148 V HA 0.417 4.537 4.120 -0.000 0.000 0.305 148 V C -0.811 175.421 176.094 0.231 0.000 1.043 148 V CA -0.949 61.549 62.300 0.330 0.000 0.888 148 V CB 1.924 33.907 31.823 0.266 0.000 0.995 148 V HN 0.531 nan 8.190 nan 0.000 0.429 149 V N 4.867 124.930 119.914 0.248 0.000 2.409 149 V HA 0.549 4.669 4.120 -0.000 0.000 0.291 149 V C -0.328 175.835 176.094 0.115 0.000 1.020 149 V CA -0.608 61.773 62.300 0.134 0.000 0.848 149 V CB 1.867 33.764 31.823 0.124 0.000 0.990 149 V HN 0.641 nan 8.190 nan 0.000 0.430 150 V N 8.020 127.972 119.914 0.063 0.000 2.555 150 V HA 0.916 5.036 4.120 -0.000 0.000 0.302 150 V C -0.992 175.107 176.094 0.009 0.000 1.038 150 V CA -0.360 61.962 62.300 0.037 0.000 0.887 150 V CB 1.645 33.477 31.823 0.014 0.000 0.991 150 V HN 0.898 nan 8.190 nan 0.000 0.434 151 L N 3.576 124.793 121.223 -0.010 0.000 2.710 151 L HA 0.775 5.115 4.340 -0.000 0.000 0.260 151 L C -0.825 175.938 176.870 -0.179 0.000 0.993 151 L CA -0.426 54.385 54.840 -0.047 0.000 0.877 151 L CB 1.796 43.929 42.059 0.123 0.000 1.461 151 L HN 0.403 nan 8.230 nan 0.000 0.413 152 S N 0.464 115.912 115.700 -0.419 0.000 2.433 152 S HA 0.357 4.826 4.470 -0.000 0.000 0.310 152 S C 0.384 174.487 174.600 -0.828 0.000 1.097 152 S CA -0.285 57.324 58.200 -0.985 0.000 1.103 152 S CB 0.692 62.810 63.200 -1.805 0.000 0.992 152 S HN 0.829 nan 8.310 nan 0.000 0.469 153 Y N 1.816 121.857 120.300 -0.432 0.000 2.241 153 Y HA -0.204 4.346 4.550 -0.000 0.000 0.286 153 Y C 1.579 177.520 175.900 0.068 0.000 1.166 153 Y CA 1.363 59.409 58.100 -0.090 0.000 1.203 153 Y CB -0.929 37.544 38.460 0.022 0.000 0.977 153 Y HN 0.847 nan 8.280 nan 0.000 0.529 154 W N 0.870 121.945 121.300 -0.375 0.000 2.825 154 W HA 0.131 4.791 4.660 -0.000 0.000 0.243 154 W C 0.741 177.096 176.519 -0.273 0.000 1.293 154 W CA 0.332 57.455 57.345 -0.370 0.000 1.403 154 W CB -0.648 28.105 29.460 -1.178 0.000 1.134 154 W HN -0.046 nan 8.180 nan 0.000 0.666 155 D N 0.440 120.666 120.400 -0.291 0.000 2.363 155 D HA -0.064 4.576 4.640 -0.000 0.000 0.220 155 D C 0.838 177.092 176.300 -0.075 0.000 0.994 155 D CA 0.764 54.672 54.000 -0.154 0.000 0.890 155 D CB -0.360 40.247 40.800 -0.321 0.000 0.906 155 D HN 0.244 nan 8.370 nan 0.000 0.530 156 F N 0.076 120.065 119.950 0.065 0.000 2.765 156 F HA 0.072 4.599 4.527 -0.000 0.000 0.302 156 F C 1.065 176.984 175.800 0.200 0.000 1.111 156 F CA 0.039 58.111 58.000 0.119 0.000 1.359 156 F CB 0.515 39.578 39.000 0.106 0.000 1.097 156 F HN -0.296 nan 8.300 nan 0.000 0.577 157 V N 0.958 121.132 119.914 0.432 0.000 2.192 157 V HA 0.340 4.459 4.120 -0.000 0.000 0.264 157 V C 0.704 177.041 176.094 0.405 0.000 1.155 157 V CA 0.251 62.827 62.300 0.460 0.000 1.005 157 V CB -0.017 32.228 31.823 0.704 0.000 1.201 157 V HN 0.290 nan 8.190 nan 0.000 0.468 158 K N 1.688 122.242 120.400 0.258 0.000 2.387 158 K HA 0.130 4.450 4.320 -0.000 0.000 0.197 158 K C 0.832 177.507 176.600 0.124 0.000 1.127 158 K CA 0.303 56.706 56.287 0.194 0.000 0.950 158 K CB 0.011 32.594 32.500 0.138 0.000 1.017 158 K HN 0.563 nan 8.250 nan 0.000 0.519 159 D N 1.491 121.960 120.400 0.115 0.000 2.570 159 D HA -0.010 4.629 4.640 -0.000 0.000 0.243 159 D C -1.688 174.648 176.300 0.059 0.000 1.171 159 D CA -1.400 52.648 54.000 0.081 0.000 0.879 159 D CB 1.371 42.221 40.800 0.082 0.000 1.143 159 D HN 0.039 nan 8.370 nan 0.000 0.511 160 P HA -0.186 nan 4.420 nan 0.000 0.216 160 P C 1.040 178.355 177.300 0.024 0.000 1.153 160 P CA 2.089 65.206 63.100 0.027 0.000 0.858 160 P CB 0.119 31.837 31.700 0.030 0.000 0.789 161 A N -0.770 122.068 122.820 0.030 0.000 1.883 161 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 161 A C 2.350 179.949 177.584 0.025 0.000 1.186 161 A CA 2.042 54.094 52.037 0.026 0.000 0.624 161 A CB -1.717 17.299 19.000 0.027 0.000 0.822 161 A HN 0.049 nan 8.150 nan 0.000 0.444 162 V N 0.118 120.055 119.914 0.037 0.000 2.358 162 V HA -0.251 3.869 4.120 -0.000 0.000 0.246 162 V C 2.409 178.519 176.094 0.027 0.000 1.047 162 V CA 1.958 64.284 62.300 0.043 0.000 1.035 162 V CB -0.649 31.224 31.823 0.082 0.000 0.658 162 V HN 0.567 nan 8.190 nan 0.000 0.452 163 I N -0.525 120.054 120.570 0.014 0.000 2.252 163 I HA -0.284 3.886 4.170 -0.000 0.000 0.245 163 I C 2.680 178.800 176.117 0.004 0.000 1.102 163 I CA 1.428 62.708 61.300 -0.033 0.000 1.385 163 I CB -0.415 37.488 38.000 -0.161 0.000 1.064 163 I HN 0.355 nan 8.210 nan 0.000 0.414 164 Q N 0.393 120.200 119.800 0.011 0.000 2.096 164 Q HA -0.318 4.022 4.340 -0.000 0.000 0.208 164 Q C 2.267 178.275 176.000 0.015 0.000 0.993 164 Q CA 1.883 57.702 55.803 0.027 0.000 0.862 164 Q CB -0.203 28.548 28.738 0.022 0.000 0.915 164 Q HN 0.568 nan 8.270 nan 0.000 0.416 165 Q N -0.143 119.653 119.800 -0.006 0.000 2.170 165 Q HA -0.118 4.222 4.340 -0.000 0.000 0.203 165 Q C 2.064 178.017 176.000 -0.078 0.000 0.976 165 Q CA 0.881 56.666 55.803 -0.029 0.000 0.858 165 Q CB 0.073 28.796 28.738 -0.024 0.000 0.907 165 Q HN 0.414 nan 8.270 nan 0.000 0.433 166 L N -1.391 119.753 121.223 -0.130 0.000 2.162 166 L HA -0.056 4.284 4.340 -0.000 0.000 0.205 166 L C 0.291 176.861 176.870 -0.500 0.000 1.086 166 L CA 0.609 55.245 54.840 -0.341 0.000 0.778 166 L CB 0.203 41.997 42.059 -0.442 0.000 0.928 166 L HN 0.167 nan 8.230 nan 0.000 0.446 167 Y N -1.072 119.212 120.300 -0.026 0.000 2.638 167 Y HA 0.281 4.831 4.550 -0.000 0.000 0.367 167 Y C -1.703 174.208 175.900 0.018 0.000 1.001 167 Y CA -2.178 55.933 58.100 0.018 0.000 1.133 167 Y CB 0.027 38.525 38.460 0.063 0.000 1.199 167 Y HN -0.063 nan 8.280 nan 0.000 0.642 168 P HA -0.190 nan 4.420 nan 0.000 0.216 168 P C 1.281 178.625 177.300 0.073 0.000 1.153 168 P CA 2.273 65.410 63.100 0.061 0.000 0.858 168 P CB 0.377 32.092 31.700 0.025 0.000 0.789 169 E N 0.210 120.461 120.200 0.085 0.000 2.311 169 E HA 0.460 4.810 4.350 -0.000 0.000 0.198 169 E C 0.749 177.396 176.600 0.078 0.000 1.115 169 E CA 0.162 56.602 56.400 0.067 0.000 1.140 169 E CB -1.086 28.643 29.700 0.049 0.000 1.204 169 E HN 0.352 nan 8.360 nan 0.000 0.446 170 G N -0.381 108.485 108.800 0.110 0.000 2.587 170 G HA2 0.193 4.153 3.960 -0.000 0.000 0.686 170 G HA3 0.193 4.153 3.960 -0.000 0.000 0.686 170 G C -0.778 174.213 174.900 0.152 0.000 1.236 170 G CA -0.443 44.716 45.100 0.099 0.000 0.820 170 G HN 1.014 nan 8.290 nan 0.000 0.645 171 F N 1.316 121.185 119.950 -0.135 0.000 2.536 171 F HA 0.706 5.232 4.527 -0.000 0.000 0.322 171 F C -0.009 175.590 175.800 -0.334 0.000 1.144 171 F CA -1.649 56.136 58.000 -0.358 0.000 0.924 171 F CB 1.572 40.321 39.000 -0.419 0.000 1.181 171 F HN 0.340 nan 8.300 nan 0.000 0.438 172 L N 5.987 126.636 121.223 -0.956 0.000 2.783 172 L HA 0.511 4.851 4.340 -0.000 0.000 0.236 172 L C 0.849 177.041 176.870 -1.129 0.000 1.225 172 L CA 0.413 54.764 54.840 -0.815 0.000 1.026 172 L CB -0.431 41.367 42.059 -0.436 0.000 1.314 172 L HN 0.954 nan 8.230 nan 0.000 0.489 173 G N -1.285 106.122 108.800 -2.322 0.000 2.860 173 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.553 173 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.553 173 G C 0.277 174.627 174.900 -0.917 0.000 1.439 173 G CA -0.013 44.129 45.100 -1.597 0.000 0.879 173 G HN 0.354 nan 8.290 nan 0.000 0.545 174 W N -0.329 120.842 121.300 -0.215 0.000 2.595 174 W HA 0.159 4.819 4.660 -0.000 0.000 0.257 174 W C 2.128 178.470 176.519 -0.296 0.000 1.267 174 W CA 0.674 57.893 57.345 -0.210 0.000 1.300 174 W CB -0.122 29.196 29.460 -0.236 0.000 1.120 174 W HN 0.669 nan 8.180 nan 0.000 0.618 175 D N 1.010 121.342 120.400 -0.113 0.000 2.292 175 D HA -0.210 4.430 4.640 -0.000 0.000 0.205 175 D C 1.442 177.688 176.300 -0.089 0.000 0.994 175 D CA 1.594 55.512 54.000 -0.137 0.000 0.897 175 D CB -0.392 40.336 40.800 -0.120 0.000 0.907 175 D HN 0.377 nan 8.370 nan 0.000 0.467 176 I N -4.132 116.391 120.570 -0.079 0.000 3.336 176 I HA 0.309 4.479 4.170 -0.000 0.000 0.323 176 I C 0.573 176.717 176.117 0.044 0.000 1.520 176 I CA -0.270 61.037 61.300 0.012 0.000 0.959 176 I CB 0.891 38.900 38.000 0.014 0.000 1.463 176 I HN -0.325 nan 8.210 nan 0.000 0.571 177 E N 0.935 121.170 120.200 0.057 0.000 2.442 177 E HA -0.028 4.322 4.350 -0.000 0.000 0.195 177 E C 0.215 176.914 176.600 0.165 0.000 1.030 177 E CA 0.273 56.768 56.400 0.158 0.000 0.869 177 E CB -0.174 29.687 29.700 0.269 0.000 0.857 177 E HN 0.620 nan 8.360 nan 0.000 0.505 178 H N 0.377 119.461 119.070 0.022 0.000 3.237 178 H HA 0.056 4.612 4.556 -0.000 0.000 0.270 178 H C 1.233 176.610 175.328 0.080 0.000 0.900 178 H CA 1.268 57.319 56.048 0.005 0.000 1.415 178 H CB -0.305 29.409 29.762 -0.081 0.000 1.484 178 H HN 0.301 nan 8.280 nan 0.000 0.540 179 G N 2.951 111.577 108.800 -0.290 0.000 2.155 179 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.257 179 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.257 179 G C 0.826 175.840 174.900 0.191 0.000 0.983 179 G CA 0.568 45.629 45.100 -0.064 0.000 0.676 179 G HN 1.038 nan 8.290 nan 0.000 0.528 180 G N -1.006 107.910 108.800 0.195 0.000 2.546 180 G HA2 0.493 4.453 3.960 -0.000 0.000 0.239 180 G HA3 0.493 4.453 3.960 -0.000 0.000 0.239 180 G C 1.374 176.430 174.900 0.261 0.000 1.476 180 G CA 0.639 45.873 45.100 0.224 0.000 1.064 180 G HN 0.672 nan 8.290 nan 0.000 0.561 181 V N -0.429 119.652 119.914 0.278 0.000 2.255 181 V HA -0.145 3.975 4.120 -0.000 0.000 0.247 181 V C 2.325 178.553 176.094 0.223 0.000 1.051 181 V CA 2.195 64.611 62.300 0.193 0.000 1.018 181 V CB -0.873 31.011 31.823 0.103 0.000 0.641 181 V HN 0.513 nan 8.190 nan 0.000 0.445 182 F N 1.073 121.169 119.950 0.244 0.000 2.025 182 F HA -0.251 4.276 4.527 -0.000 0.000 0.297 182 F C 2.567 178.519 175.800 0.253 0.000 1.132 182 F CA 2.465 60.641 58.000 0.292 0.000 1.191 182 F CB -0.323 38.992 39.000 0.526 0.000 0.963 182 F HN 0.184 nan 8.300 nan 0.000 0.481 183 E N -0.976 119.561 120.200 0.561 0.000 2.072 183 E HA -0.174 4.176 4.350 -0.000 0.000 0.191 183 E C 2.086 178.805 176.600 0.199 0.000 0.985 183 E CA 1.733 58.364 56.400 0.385 0.000 0.801 183 E CB -0.356 29.564 29.700 0.367 0.000 0.750 183 E HN 0.417 nan 8.360 nan 0.000 0.452 184 T N 0.569 115.247 114.554 0.206 0.000 2.788 184 T HA -0.102 4.248 4.350 -0.000 0.000 0.268 184 T C 2.117 176.872 174.700 0.092 0.000 1.044 184 T CA 1.143 63.347 62.100 0.174 0.000 1.139 184 T CB -0.095 68.931 68.868 0.263 0.000 0.867 184 T HN 0.027 nan 8.240 nan 0.000 0.454 185 S N 1.265 116.991 115.700 0.044 0.000 2.355 185 S HA 0.071 4.541 4.470 -0.000 0.000 0.222 185 S C 2.031 176.605 174.600 -0.044 0.000 1.031 185 S CA 0.763 58.947 58.200 -0.026 0.000 0.993 185 S CB -0.457 62.689 63.200 -0.090 0.000 0.859 185 S HN 0.342 nan 8.310 nan 0.000 0.453 186 L N 0.963 122.146 121.223 -0.066 0.000 2.042 186 L HA -0.147 4.193 4.340 -0.000 0.000 0.210 186 L C 2.586 179.460 176.870 0.007 0.000 1.076 186 L CA 0.991 55.795 54.840 -0.059 0.000 0.749 186 L CB -0.440 41.586 42.059 -0.055 0.000 0.893 186 L HN 0.339 nan 8.230 nan 0.000 0.432 187 M N -0.771 118.860 119.600 0.051 0.000 2.159 187 M HA -0.196 4.284 4.480 -0.000 0.000 0.263 187 M C 2.334 178.674 176.300 0.068 0.000 1.063 187 M CA 1.693 57.048 55.300 0.092 0.000 1.110 187 M CB -0.876 31.767 32.600 0.071 0.000 1.374 187 M HN 0.271 nan 8.290 nan 0.000 0.411 188 L N -0.505 120.741 121.223 0.038 0.000 2.141 188 L HA -0.149 4.191 4.340 -0.000 0.000 0.209 188 L C 2.525 179.388 176.870 -0.012 0.000 1.094 188 L CA 1.061 55.913 54.840 0.020 0.000 0.763 188 L CB -0.631 41.436 42.059 0.013 0.000 0.908 188 L HN 0.253 nan 8.230 nan 0.000 0.437 189 A N -0.942 121.859 122.820 -0.031 0.000 2.072 189 A HA 0.058 4.378 4.320 -0.000 0.000 0.216 189 A C 2.065 179.588 177.584 -0.101 0.000 1.156 189 A CA 0.819 52.820 52.037 -0.061 0.000 0.701 189 A CB -0.067 18.893 19.000 -0.066 0.000 0.816 189 A HN 0.364 nan 8.150 nan 0.000 0.458 190 L N -3.444 117.713 121.223 -0.109 0.000 2.445 190 L HA 0.209 4.549 4.340 -0.000 0.000 0.207 190 L C 0.138 176.686 176.870 -0.537 0.000 1.053 190 L CA 0.486 55.155 54.840 -0.285 0.000 0.841 190 L CB 0.381 42.326 42.059 -0.191 0.000 1.074 190 L HN 0.371 nan 8.230 nan 0.000 0.479 191 Y N -0.190 120.093 120.300 -0.027 0.000 2.501 191 Y HA 0.250 4.800 4.550 -0.000 0.000 0.331 191 Y C -1.718 174.170 175.900 -0.020 0.000 0.950 191 Y CA -1.915 56.170 58.100 -0.025 0.000 1.120 191 Y CB 0.089 38.529 38.460 -0.033 0.000 1.154 191 Y HN -0.059 nan 8.280 nan 0.000 0.630 192 P HA -0.206 nan 4.420 nan 0.000 0.217 192 P C 0.644 177.978 177.300 0.056 0.000 1.148 192 P CA 1.656 64.784 63.100 0.046 0.000 0.828 192 P CB 0.578 32.285 31.700 0.011 0.000 0.783 193 D N -0.325 120.113 120.400 0.063 0.000 2.310 193 D HA -0.030 4.610 4.640 -0.000 0.000 0.212 193 D C 1.773 178.104 176.300 0.052 0.000 0.965 193 D CA 0.728 54.760 54.000 0.053 0.000 0.879 193 D CB -0.192 40.639 40.800 0.051 0.000 0.921 193 D HN 0.312 nan 8.370 nan 0.000 0.510 194 L N 0.326 121.590 121.223 0.068 0.000 2.607 194 L HA 0.124 4.463 4.340 -0.000 0.000 0.228 194 L C 0.054 176.935 176.870 0.018 0.000 1.123 194 L CA -0.024 54.833 54.840 0.028 0.000 0.890 194 L CB 0.666 42.725 42.059 0.001 0.000 1.103 194 L HN -0.253 nan 8.230 nan 0.000 0.468 195 V N -0.923 119.017 119.914 0.044 0.000 2.604 195 V HA 0.276 4.396 4.120 -0.000 0.000 0.305 195 V C -1.122 175.017 176.094 0.075 0.000 1.043 195 V CA -0.593 61.743 62.300 0.061 0.000 0.888 195 V CB 2.094 33.968 31.823 0.085 0.000 0.995 195 V HN 0.066 nan 8.190 nan 0.000 0.429 196 D N 3.343 123.805 120.400 0.103 0.000 2.502 196 D HA 0.293 4.933 4.640 -0.000 0.000 0.301 196 D C 0.879 177.255 176.300 0.125 0.000 1.202 196 D CA -0.471 53.586 54.000 0.095 0.000 0.878 196 D CB 1.351 42.201 40.800 0.084 0.000 1.062 196 D HN 0.322 nan 8.370 nan 0.000 0.499 197 L N 0.833 122.118 121.223 0.102 0.000 2.270 197 L HA -0.182 4.158 4.340 -0.000 0.000 0.217 197 L C 1.096 177.985 176.870 0.031 0.000 1.107 197 L CA 1.880 56.758 54.840 0.063 0.000 0.772 197 L CB -0.179 41.899 42.059 0.032 0.000 0.902 197 L HN 0.228 nan 8.230 nan 0.000 0.439 198 D N -1.097 119.329 120.400 0.044 0.000 2.310 198 D HA -0.116 4.524 4.640 -0.000 0.000 0.212 198 D C 1.952 178.281 176.300 0.049 0.000 0.965 198 D CA 0.839 54.860 54.000 0.035 0.000 0.879 198 D CB 0.021 40.843 40.800 0.036 0.000 0.921 198 D HN 0.372 nan 8.370 nan 0.000 0.510 199 R N -0.144 120.407 120.500 0.085 0.000 2.300 199 R HA 0.149 4.489 4.340 -0.000 0.000 0.199 199 R C 0.160 176.523 176.300 0.105 0.000 0.920 199 R CA -0.144 56.030 56.100 0.124 0.000 1.046 199 R CB 0.549 30.958 30.300 0.181 0.000 0.984 199 R HN 0.020 nan 8.270 nan 0.000 0.493 200 V N 2.070 121.989 119.914 0.008 0.000 2.694 200 V HA -0.062 4.058 4.120 -0.000 0.000 0.306 200 V C 0.447 176.487 176.094 -0.091 0.000 1.054 200 V CA 0.516 62.731 62.300 -0.141 0.000 1.161 200 V CB 1.318 32.963 31.823 -0.296 0.000 0.916 200 V HN -0.047 nan 8.190 nan 0.000 0.490 201 V N 4.505 124.358 119.914 -0.101 0.000 2.304 201 V HA 0.159 4.279 4.120 -0.000 0.000 0.269 201 V C 0.233 176.293 176.094 -0.057 0.000 1.036 201 V CA -0.482 61.781 62.300 -0.063 0.000 0.840 201 V CB 1.152 32.916 31.823 -0.099 0.000 1.036 201 V HN 0.958 nan 8.190 nan 0.000 0.466 202 D N 4.502 124.852 120.400 -0.082 0.000 2.441 202 D HA 0.170 4.810 4.640 -0.000 0.000 0.243 202 D C 0.271 176.521 176.300 -0.084 0.000 1.257 202 D CA 0.055 53.977 54.000 -0.130 0.000 1.027 202 D CB -0.051 40.696 40.800 -0.088 0.000 1.084 202 D HN 0.810 nan 8.370 nan 0.000 0.514 203 H N 0.422 119.467 119.070 -0.042 0.000 2.676 203 H HA 0.746 5.302 4.556 -0.000 0.000 0.352 203 H C -2.621 172.689 175.328 -0.031 0.000 1.193 203 H CA -2.505 53.522 56.048 -0.035 0.000 1.243 203 H CB -0.151 29.590 29.762 -0.035 0.000 1.751 203 H HN 0.021 nan 8.280 nan 0.000 0.567 204 P HA 0.187 nan 4.420 nan 0.000 0.272 204 P C -2.526 174.866 177.300 0.153 0.000 1.223 204 P CA -1.090 62.056 63.100 0.077 0.000 0.784 204 P CB 0.020 31.745 31.700 0.042 0.000 0.923 205 P HA 0.069 nan 4.420 nan 0.000 0.267 205 P C -0.671 176.627 177.300 -0.004 0.000 1.200 205 P CA 0.281 63.395 63.100 0.024 0.000 0.772 205 P CB 0.285 31.959 31.700 -0.043 0.000 0.855 206 A N 1.937 124.745 122.820 -0.021 0.000 2.354 206 A HA 0.512 4.832 4.320 -0.000 0.000 0.269 206 A C 0.216 177.595 177.584 -0.342 0.000 1.109 206 A CA 0.096 52.009 52.037 -0.207 0.000 0.800 206 A CB 0.050 18.950 19.000 -0.167 0.000 1.045 206 A HN 0.475 nan 8.150 nan 0.000 0.489 207 T N 1.572 115.798 114.554 -0.548 0.000 2.841 207 T HA 0.713 5.063 4.350 -0.000 0.000 0.283 207 T C -1.155 173.114 174.700 -0.718 0.000 1.000 207 T CA -0.311 61.520 62.100 -0.449 0.000 0.977 207 T CB 0.031 68.744 68.868 -0.258 0.000 0.979 207 T HN 0.383 nan 8.240 nan 0.000 0.446 208 F N 4.055 123.928 119.950 -0.128 0.000 2.588 208 F HA 0.600 5.127 4.527 -0.000 0.000 0.310 208 F C -1.705 173.963 175.800 -0.221 0.000 1.082 208 F CA -1.703 56.189 58.000 -0.180 0.000 0.929 208 F CB 1.622 40.512 39.000 -0.184 0.000 1.254 208 F HN 0.453 nan 8.300 nan 0.000 0.455 209 P HA 0.212 nan 4.420 nan 0.000 0.275 209 P C -2.484 174.650 177.300 -0.277 0.000 1.266 209 P CA -1.330 61.601 63.100 -0.282 0.000 0.793 209 P CB 0.255 31.597 31.700 -0.596 0.000 1.074 210 P HA 0.077 nan 4.420 nan 0.000 0.246 210 P C -0.923 176.454 177.300 0.129 0.000 1.686 210 P CA 0.310 63.423 63.100 0.022 0.000 0.867 210 P CB -0.906 30.849 31.700 0.092 0.000 1.733 211 Y N -2.900 117.407 120.300 0.012 0.000 2.788 211 Y HA 0.634 5.184 4.550 -0.000 0.000 0.335 211 Y C -1.621 174.254 175.900 -0.042 0.000 1.287 211 Y CA -1.591 56.509 58.100 -0.000 0.000 1.068 211 Y CB 0.170 38.636 38.460 0.010 0.000 1.340 211 Y HN -0.285 nan 8.280 nan 0.000 0.449 212 D N 0.455 120.970 120.400 0.192 0.000 2.342 212 D HA 0.666 5.306 4.640 -0.000 0.000 0.243 212 D C -1.430 174.844 176.300 -0.044 0.000 1.019 212 D CA -0.582 53.387 54.000 -0.052 0.000 0.864 212 D CB 2.686 43.435 40.800 -0.084 0.000 1.315 212 D HN 0.540 nan 8.370 nan 0.000 0.468 213 V N 2.390 122.116 119.914 -0.313 0.000 2.495 213 V HA 0.562 4.682 4.120 -0.000 0.000 0.298 213 V C -1.074 174.688 176.094 -0.554 0.000 1.031 213 V CA -0.622 61.545 62.300 -0.223 0.000 0.871 213 V CB 0.970 32.766 31.823 -0.046 0.000 0.988 213 V HN 0.444 nan 8.190 nan 0.000 0.432 214 F N 4.295 124.273 119.950 0.047 0.000 2.556 214 F HA 0.667 5.194 4.527 -0.000 0.000 0.314 214 F C -1.476 174.335 175.800 0.017 0.000 1.106 214 F CA -1.797 56.219 58.000 0.026 0.000 0.911 214 F CB 1.346 40.366 39.000 0.034 0.000 1.190 214 F HN 0.400 nan 8.300 nan 0.000 0.448 215 P HA 0.234 nan 4.420 nan 0.000 0.271 215 P C -0.723 176.594 177.300 0.028 0.000 1.244 215 P CA -0.362 62.836 63.100 0.163 0.000 0.793 215 P CB 0.808 32.557 31.700 0.082 0.000 0.984 216 V N 1.355 121.266 119.914 -0.005 0.000 2.585 216 V HA -0.013 4.107 4.120 -0.000 0.000 0.296 216 V C 0.629 176.600 176.094 -0.205 0.000 1.035 216 V CA 0.155 62.365 62.300 -0.150 0.000 1.084 216 V CB 0.177 31.908 31.823 -0.153 0.000 0.953 216 V HN 0.638 nan 8.190 nan 0.000 0.483 217 D N 6.021 126.310 120.400 -0.184 0.000 2.412 217 D HA 0.357 4.997 4.640 -0.000 0.000 0.224 217 D C -1.657 174.523 176.300 -0.200 0.000 1.093 217 D CA -2.201 51.703 54.000 -0.159 0.000 0.850 217 D CB 1.983 42.737 40.800 -0.077 0.000 1.046 217 D HN 0.184 nan 8.370 nan 0.000 0.507 218 P HA -0.134 nan 4.420 nan 0.000 0.218 218 P C 0.976 178.260 177.300 -0.027 0.000 1.146 218 P CA 1.147 64.113 63.100 -0.222 0.000 0.813 218 P CB 0.183 31.780 31.700 -0.171 0.000 0.778 219 A N -0.109 122.685 122.820 -0.043 0.000 2.125 219 A HA -0.165 4.154 4.320 -0.000 0.000 0.219 219 A C 1.829 179.408 177.584 -0.009 0.000 1.156 219 A CA 1.151 53.177 52.037 -0.019 0.000 0.671 219 A CB -0.842 18.141 19.000 -0.028 0.000 0.794 219 A HN 0.203 nan 8.150 nan 0.000 0.459 220 R N -0.428 120.082 120.500 0.017 0.000 2.426 220 R HA 0.150 4.489 4.340 -0.000 0.000 0.263 220 R C -0.702 175.669 176.300 0.119 0.000 0.961 220 R CA 0.197 56.322 56.100 0.042 0.000 1.086 220 R CB 0.140 30.511 30.300 0.119 0.000 1.186 220 R HN 0.257 nan 8.270 nan 0.000 0.537 221 T N 1.743 116.376 114.554 0.132 0.000 2.881 221 T HA 0.301 4.651 4.350 -0.000 0.000 0.290 221 T C -2.659 172.109 174.700 0.114 0.000 1.000 221 T CA -1.619 60.607 62.100 0.210 0.000 0.978 221 T CB 2.566 71.676 68.868 0.404 0.000 0.997 221 T HN -0.184 nan 8.240 nan 0.000 0.443 222 P HA 0.155 nan 4.420 nan 0.000 0.264 222 P C 0.695 178.006 177.300 0.018 0.000 1.183 222 P CA -0.056 62.943 63.100 -0.169 0.000 0.763 222 P CB 0.409 31.746 31.700 -0.606 0.000 0.807 223 A N 6.444 129.278 122.820 0.023 0.000 1.940 223 A HA -0.191 4.129 4.320 -0.000 0.000 0.221 223 A C -0.318 177.418 177.584 0.253 0.000 1.190 223 A CA 1.967 54.086 52.037 0.136 0.000 0.647 223 A CB -2.458 16.595 19.000 0.087 0.000 0.821 223 A HN 0.522 nan 8.150 nan 0.000 0.457 224 P HA 0.060 nan 4.420 nan 0.000 0.222 224 P C 1.098 178.509 177.300 0.186 0.000 1.147 224 P CA 1.763 64.929 63.100 0.110 0.000 0.790 224 P CB -0.083 31.530 31.700 -0.146 0.000 0.780 225 G N -2.082 106.783 108.800 0.109 0.000 2.213 225 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.226 225 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.226 225 G C 0.412 175.276 174.900 -0.061 0.000 0.992 225 G CA 0.222 45.171 45.100 -0.252 0.000 0.632 225 G HN 0.529 nan 8.290 nan 0.000 0.511 226 T N -0.636 113.976 114.554 0.097 0.000 2.913 226 T HA 0.715 5.065 4.350 -0.000 0.000 0.287 226 T C 1.404 176.260 174.700 0.261 0.000 1.008 226 T CA -0.361 61.861 62.100 0.202 0.000 1.067 226 T CB 1.906 70.941 68.868 0.280 0.000 0.996 226 T HN 0.218 nan 8.240 nan 0.000 0.513 227 L N 0.535 121.913 121.223 0.258 0.000 2.554 227 L HA 0.283 4.623 4.340 -0.000 0.000 0.225 227 L C 0.747 177.779 176.870 0.269 0.000 1.104 227 L CA -0.001 54.989 54.840 0.251 0.000 0.866 227 L CB 0.209 42.398 42.059 0.216 0.000 1.047 227 L HN 0.653 nan 8.230 nan 0.000 0.468 228 S N -1.480 114.349 115.700 0.216 0.000 2.579 228 S HA 0.287 4.757 4.470 -0.000 0.000 0.272 228 S C -0.702 173.810 174.600 -0.147 0.000 1.141 228 S CA -0.492 57.729 58.200 0.034 0.000 0.843 228 S CB 2.412 65.649 63.200 0.061 0.000 1.122 228 S HN 0.013 nan 8.310 nan 0.000 0.468 229 S N 0.767 116.281 115.700 -0.309 0.000 2.545 229 S HA 0.557 5.027 4.470 -0.000 0.000 0.275 229 S C 0.555 175.077 174.600 -0.130 0.000 1.299 229 S CA -0.199 57.813 58.200 -0.314 0.000 1.048 229 S CB 0.824 63.828 63.200 -0.328 0.000 0.938 229 S HN 0.870 nan 8.310 nan 0.000 0.496 230 A N 4.460 127.182 122.820 -0.164 0.000 2.500 230 A HA 0.281 4.601 4.320 -0.000 0.000 0.267 230 A C 1.691 179.196 177.584 -0.131 0.000 1.290 230 A CA -0.164 51.809 52.037 -0.106 0.000 0.928 230 A CB -0.290 18.640 19.000 -0.116 0.000 1.066 230 A HN 0.943 nan 8.150 nan 0.000 0.516 231 K N 0.691 121.008 120.400 -0.138 0.000 2.113 231 K HA -0.176 4.144 4.320 -0.000 0.000 0.208 231 K C 1.335 177.896 176.600 -0.065 0.000 1.047 231 K CA 1.929 58.153 56.287 -0.105 0.000 0.928 231 K CB -0.167 32.278 32.500 -0.092 0.000 0.716 231 K HN 0.516 nan 8.250 nan 0.000 0.446 232 T N -1.819 112.706 114.554 -0.048 0.000 3.287 232 T HA 0.463 4.813 4.350 -0.000 0.000 0.253 232 T C 0.039 174.712 174.700 -0.045 0.000 0.975 232 T CA -0.377 61.700 62.100 -0.038 0.000 0.912 232 T CB 0.445 69.298 68.868 -0.026 0.000 1.071 232 T HN 0.231 nan 8.240 nan 0.000 0.578 233 A N 1.514 124.311 122.820 -0.038 0.000 2.302 233 A HA 0.793 5.113 4.320 -0.000 0.000 0.285 233 A C 0.449 178.014 177.584 -0.032 0.000 1.105 233 A CA -0.542 51.477 52.037 -0.030 0.000 0.816 233 A CB 0.712 19.717 19.000 0.008 0.000 1.067 233 A HN 0.999 nan 8.150 nan 0.000 0.489 234 S N 0.498 116.174 115.700 -0.040 0.000 2.547 234 S HA 0.456 4.926 4.470 -0.000 0.000 0.270 234 S C 0.501 175.077 174.600 -0.040 0.000 1.150 234 S CA -0.636 57.543 58.200 -0.035 0.000 0.850 234 S CB 1.336 64.511 63.200 -0.042 0.000 1.118 234 S HN 0.773 nan 8.310 nan 0.000 0.461 235 R N 0.356 120.837 120.500 -0.031 0.000 2.105 235 R HA -0.114 4.225 4.340 -0.000 0.000 0.239 235 R C 1.214 177.486 176.300 -0.046 0.000 1.135 235 R CA 2.045 58.124 56.100 -0.036 0.000 0.967 235 R CB -0.387 29.895 30.300 -0.030 0.000 0.861 235 R HN 0.791 nan 8.270 nan 0.000 0.442 236 E N 0.349 120.523 120.200 -0.044 0.000 2.077 236 E HA -0.147 4.202 4.350 -0.000 0.000 0.193 236 E C 1.845 178.410 176.600 -0.058 0.000 0.989 236 E CA 1.404 57.776 56.400 -0.046 0.000 0.800 236 E CB 0.025 29.701 29.700 -0.039 0.000 0.746 236 E HN 0.284 nan 8.360 nan 0.000 0.452 237 K N -0.317 120.040 120.400 -0.072 0.000 2.148 237 K HA -0.023 4.297 4.320 -0.000 0.000 0.204 237 K C 2.166 178.697 176.600 -0.113 0.000 1.050 237 K CA 1.045 57.274 56.287 -0.098 0.000 0.942 237 K CB -0.254 32.171 32.500 -0.125 0.000 0.724 237 K HN 0.216 nan 8.250 nan 0.000 0.446 238 G N 1.701 110.440 108.800 -0.101 0.000 2.418 238 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.217 238 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.217 238 G C 1.169 176.010 174.900 -0.097 0.000 1.158 238 G CA 0.609 45.642 45.100 -0.113 0.000 0.771 238 G HN 0.326 nan 8.290 nan 0.000 0.545 239 E N -0.295 119.861 120.200 -0.073 0.000 2.208 239 E HA -0.025 4.325 4.350 -0.000 0.000 0.193 239 E C 2.329 178.901 176.600 -0.048 0.000 0.988 239 E CA 0.367 56.731 56.400 -0.058 0.000 0.828 239 E CB -0.077 29.594 29.700 -0.048 0.000 0.763 239 E HN 0.368 nan 8.360 nan 0.000 0.478 240 L N 1.264 122.458 121.223 -0.049 0.000 2.005 240 L HA -0.127 4.213 4.340 -0.000 0.000 0.207 240 L C 2.056 178.917 176.870 -0.015 0.000 1.072 240 L CA 1.560 56.383 54.840 -0.028 0.000 0.744 240 L CB -0.366 41.674 42.059 -0.031 0.000 0.895 240 L HN 0.056 nan 8.230 nan 0.000 0.433 241 I N -0.795 119.745 120.570 -0.050 0.000 2.194 241 I HA -0.311 3.859 4.170 -0.000 0.000 0.246 241 I C 2.432 178.551 176.117 0.003 0.000 1.093 241 I CA 1.350 62.629 61.300 -0.036 0.000 1.355 241 I CB -0.494 37.351 38.000 -0.259 0.000 1.046 241 I HN 0.344 nan 8.210 nan 0.000 0.413 242 L N 0.734 121.930 121.223 -0.044 0.000 2.042 242 L HA -0.219 4.121 4.340 -0.000 0.000 0.210 242 L C 2.511 179.373 176.870 -0.014 0.000 1.076 242 L CA 1.899 56.716 54.840 -0.039 0.000 0.749 242 L CB -0.699 41.322 42.059 -0.063 0.000 0.893 242 L HN 0.194 nan 8.230 nan 0.000 0.432 243 E N -0.679 119.517 120.200 -0.006 0.000 2.031 243 E HA -0.184 4.166 4.350 -0.000 0.000 0.193 243 E C 2.241 178.860 176.600 0.031 0.000 0.994 243 E CA 1.718 58.121 56.400 0.005 0.000 0.800 243 E CB -0.491 29.213 29.700 0.006 0.000 0.752 243 E HN 0.416 nan 8.360 nan 0.000 0.447 244 V N 1.143 121.096 119.914 0.065 0.000 2.287 244 V HA -0.310 3.810 4.120 -0.000 0.000 0.248 244 V C 2.632 178.804 176.094 0.130 0.000 1.053 244 V CA 1.709 64.078 62.300 0.115 0.000 1.027 244 V CB -0.672 31.251 31.823 0.167 0.000 0.646 244 V HN 0.321 nan 8.190 nan 0.000 0.447 245 C N -0.563 118.811 119.300 0.124 0.000 2.473 245 C HA -0.100 4.360 4.460 -0.000 0.000 0.279 245 C C 2.757 177.695 174.990 -0.086 0.000 1.250 245 C CA 0.921 59.982 59.018 0.072 0.000 1.713 245 C CB -0.871 26.950 27.740 0.135 0.000 2.066 245 C HN 0.434 nan 8.230 nan 0.000 0.474 246 V N 1.011 120.889 119.914 -0.059 0.000 2.380 246 V HA -0.281 3.839 4.120 -0.000 0.000 0.251 246 V C 2.470 178.517 176.094 -0.078 0.000 1.063 246 V CA 2.412 64.661 62.300 -0.084 0.000 1.055 246 V CB -0.917 30.871 31.823 -0.058 0.000 0.657 246 V HN 0.591 nan 8.190 nan 0.000 0.455 247 Q N 0.965 120.745 119.800 -0.033 0.000 1.993 247 Q HA -0.085 4.255 4.340 -0.000 0.000 0.202 247 Q C 2.248 178.249 176.000 0.000 0.000 0.984 247 Q CA 2.424 58.224 55.803 -0.005 0.000 0.837 247 Q CB -1.117 27.639 28.738 0.030 0.000 0.902 247 Q HN 0.495 nan 8.270 nan 0.000 0.423 248 G N 0.674 109.497 108.800 0.038 0.000 2.446 248 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.217 248 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.217 248 G C 1.508 176.362 174.900 -0.077 0.000 1.168 248 G CA 1.118 46.309 45.100 0.152 0.000 0.771 248 G HN 0.423 nan 8.290 nan 0.000 0.551 249 I N 1.400 121.630 120.570 -0.567 0.000 2.179 249 I HA -0.173 3.996 4.170 -0.000 0.000 0.242 249 I C 3.325 179.320 176.117 -0.203 0.000 1.088 249 I CA 0.994 61.913 61.300 -0.635 0.000 1.357 249 I CB -0.312 37.288 38.000 -0.667 0.000 1.051 249 I HN 0.247 nan 8.210 nan 0.000 0.409 250 A N 0.651 123.390 122.820 -0.134 0.000 1.908 250 A HA -0.250 4.070 4.320 -0.000 0.000 0.218 250 A C 1.950 179.525 177.584 -0.016 0.000 1.181 250 A CA 2.185 54.188 52.037 -0.057 0.000 0.627 250 A CB -0.607 18.365 19.000 -0.046 0.000 0.818 250 A HN 0.368 nan 8.150 nan 0.000 0.445 251 D N -0.006 120.394 120.400 0.001 0.000 2.117 251 D HA -0.020 4.619 4.640 -0.000 0.000 0.198 251 D C 2.256 178.580 176.300 0.039 0.000 0.982 251 D CA 1.462 55.479 54.000 0.028 0.000 0.828 251 D CB -0.492 40.338 40.800 0.050 0.000 0.967 251 D HN 0.426 nan 8.370 nan 0.000 0.464 252 A N 0.916 123.777 122.820 0.068 0.000 1.877 252 A HA -0.141 4.179 4.320 -0.000 0.000 0.216 252 A C 2.376 179.966 177.584 0.011 0.000 1.186 252 A CA 0.966 53.050 52.037 0.079 0.000 0.620 252 A CB -0.743 18.380 19.000 0.205 0.000 0.822 252 A HN 0.195 nan 8.150 nan 0.000 0.443 253 I N -0.994 119.590 120.570 0.023 0.000 2.315 253 I HA -0.233 3.937 4.170 -0.000 0.000 0.248 253 I C 2.649 178.805 176.117 0.064 0.000 1.117 253 I CA 1.137 62.473 61.300 0.059 0.000 1.404 253 I CB -0.345 37.730 38.000 0.126 0.000 1.071 253 I HN 0.278 nan 8.210 nan 0.000 0.419 254 R N 0.454 120.980 120.500 0.043 0.000 2.189 254 R HA -0.179 4.161 4.340 -0.000 0.000 0.223 254 R C 2.112 178.419 176.300 0.011 0.000 1.092 254 R CA 1.159 57.283 56.100 0.040 0.000 0.989 254 R CB -0.164 30.151 30.300 0.025 0.000 0.876 254 R HN 0.371 nan 8.270 nan 0.000 0.457 255 E N 1.218 121.408 120.200 -0.016 0.000 2.028 255 E HA -0.151 4.199 4.350 -0.000 0.000 0.190 255 E C 1.579 178.118 176.600 -0.102 0.000 0.984 255 E CA 1.243 57.618 56.400 -0.041 0.000 0.800 255 E CB 0.140 29.822 29.700 -0.031 0.000 0.758 255 E HN 0.094 nan 8.360 nan 0.000 0.448 256 E N -0.652 119.423 120.200 -0.209 0.000 2.216 256 E HA -0.034 4.316 4.350 -0.000 0.000 0.192 256 E C -0.121 176.149 176.600 -0.552 0.000 0.988 256 E CA 0.512 56.644 56.400 -0.448 0.000 0.834 256 E CB 0.131 29.408 29.700 -0.705 0.000 0.772 256 E HN 0.266 nan 8.360 nan 0.000 0.479 257 F N 1.805 121.746 119.950 -0.016 0.000 2.531 257 F HA 0.281 4.808 4.527 -0.000 0.000 0.333 257 F C -2.153 173.631 175.800 -0.027 0.000 1.292 257 F CA -3.174 54.808 58.000 -0.029 0.000 1.184 257 F CB 0.818 39.794 39.000 -0.040 0.000 1.426 257 F HN -0.213 nan 8.300 nan 0.000 0.559 258 P HA 0.201 nan 4.420 nan 0.000 0.271 258 P C -2.493 174.840 177.300 0.054 0.000 1.216 258 P CA -1.007 62.129 63.100 0.060 0.000 0.776 258 P CB 0.678 32.395 31.700 0.029 0.000 0.881 259 P HA 0.130 nan 4.420 nan 0.000 0.271 259 P C -1.037 176.268 177.300 0.008 0.000 1.233 259 P CA 0.350 63.458 63.100 0.013 0.000 0.789 259 P CB 0.525 32.227 31.700 0.004 0.000 0.951 260 T N 0.000 114.553 114.554 -0.002 0.000 3.816 260 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 260 T CA 0.000 62.098 62.100 -0.003 0.000 1.349 260 T CB 0.000 68.867 68.868 -0.002 0.000 0.612 260 T HN 0.000 nan 8.240 nan 0.000 0.658