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 3a6d_1_C DATA FIRST_RESID 4 DATA SEQUENCE SVFVGELTWK EYEARVAAGD CVLMLPVGAL EQHGHHMCMN VDVLLPTAVC DATA SEQUENCE KRVAERIGAL VMPGLQYGYK SQQKSGGGNH FPGTTSLDGA TLTGTVQDII DATA SEQUENCE RELARHGARR LVLMNGHYEN SMFIVEGIDL ALRELRYAGI QDFKVVVLSY DATA SEQUENCE WDFVKDPAVI QQLYPEGFLG WDIEHGGVFE TSLMLALYPD LVDLDRVVDH DATA SEQUENCE PPATFPPYDV FPVDPARTPA PGTLSSAKTA SREKGELILE VCVQGIADAI DATA SEQUENCE REEFPP 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 0.000 174.620 174.600 0.033 0.000 1.055 4 S CA 0.000 58.249 58.200 0.082 0.000 1.107 4 S CB 0.000 63.287 63.200 0.145 0.000 0.593 5 V N 0.856 120.745 119.914 -0.042 0.000 3.621 5 V HA 0.580 4.699 4.120 -0.000 0.000 0.285 5 V C -0.075 175.863 176.094 -0.259 0.000 1.346 5 V CA 0.209 62.400 62.300 -0.181 0.000 1.104 5 V CB -0.918 30.725 31.823 -0.300 0.000 0.913 5 V HN 0.547 nan 8.190 nan 0.000 0.432 6 F N 0.084 120.050 119.950 0.027 0.000 2.411 6 F HA 0.498 5.025 4.527 -0.001 0.000 0.355 6 F C 1.490 177.313 175.800 0.038 0.000 1.117 6 F CA -0.207 57.811 58.000 0.029 0.000 1.139 6 F CB 1.817 40.827 39.000 0.018 0.000 1.120 6 F HN -0.195 nan 8.300 nan 0.000 0.493 7 V N 3.448 123.485 119.914 0.205 0.000 2.380 7 V HA -0.297 3.822 4.120 -0.000 0.000 0.251 7 V C 2.329 178.477 176.094 0.090 0.000 1.063 7 V CA 2.420 64.800 62.300 0.134 0.000 1.055 7 V CB -1.075 30.788 31.823 0.067 0.000 0.657 7 V HN 1.066 nan 8.190 nan 0.000 0.455 8 G N -0.733 108.135 108.800 0.114 0.000 2.470 8 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.220 8 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.220 8 G C 1.277 176.212 174.900 0.060 0.000 1.121 8 G CA 0.579 45.714 45.100 0.059 0.000 0.766 8 G HN 0.623 nan 8.290 nan 0.000 0.553 9 E N -0.476 119.788 120.200 0.106 0.000 2.463 9 E HA 0.255 4.604 4.350 -0.000 0.000 0.193 9 E C 0.248 176.895 176.600 0.080 0.000 1.041 9 E CA -0.305 56.146 56.400 0.085 0.000 0.879 9 E CB 0.362 30.130 29.700 0.114 0.000 0.997 9 E HN 0.338 nan 8.360 nan 0.000 0.478 10 L N 0.903 122.177 121.223 0.086 0.000 2.358 10 L HA 0.318 4.658 4.340 -0.000 0.000 0.268 10 L C 0.815 177.728 176.870 0.072 0.000 1.032 10 L CA -0.882 54.007 54.840 0.080 0.000 0.805 10 L CB 1.430 43.560 42.059 0.119 0.000 1.253 10 L HN -0.025 nan 8.230 nan 0.000 0.452 11 T N -3.442 111.142 114.554 0.050 0.000 2.874 11 T HA 0.081 4.430 4.350 -0.000 0.000 0.281 11 T C 1.172 175.931 174.700 0.099 0.000 0.994 11 T CA -0.699 61.427 62.100 0.043 0.000 1.015 11 T CB 0.964 69.793 68.868 -0.064 0.000 1.028 11 T HN 0.808 nan 8.240 nan 0.000 0.523 12 W N 0.836 122.149 121.300 0.022 0.000 2.392 12 W HA 0.005 4.665 4.660 -0.000 0.000 0.279 12 W C 1.066 177.630 176.519 0.074 0.000 1.225 12 W CA 0.451 57.818 57.345 0.038 0.000 1.233 12 W CB -0.746 28.713 29.460 -0.002 0.000 1.122 12 W HN 0.470 nan 8.180 nan 0.000 0.561 13 K N 1.381 121.424 120.400 -0.594 0.000 2.057 13 K HA -0.114 4.205 4.320 -0.000 0.000 0.206 13 K C 1.873 178.340 176.600 -0.221 0.000 1.050 13 K CA 1.656 57.561 56.287 -0.636 0.000 0.935 13 K CB -0.493 31.540 32.500 -0.777 0.000 0.715 13 K HN 0.340 nan 8.250 nan 0.000 0.439 14 E N -0.528 119.598 120.200 -0.124 0.000 2.106 14 E HA -0.200 4.150 4.350 -0.000 0.000 0.192 14 E C 1.914 178.528 176.600 0.025 0.000 0.984 14 E CA 1.032 57.406 56.400 -0.043 0.000 0.806 14 E CB -0.211 29.481 29.700 -0.013 0.000 0.750 14 E HN 0.276 nan 8.360 nan 0.000 0.458 15 Y N 1.803 122.088 120.300 -0.025 0.000 2.163 15 Y HA -0.200 4.350 4.550 -0.000 0.000 0.288 15 Y C 2.243 178.145 175.900 0.003 0.000 1.136 15 Y CA 1.890 59.991 58.100 0.003 0.000 1.147 15 Y CB -0.060 38.417 38.460 0.027 0.000 0.987 15 Y HN -0.032 nan 8.280 nan 0.000 0.509 16 E N 0.119 120.343 120.200 0.041 0.000 2.085 16 E HA -0.266 4.084 4.350 -0.000 0.000 0.194 16 E C 2.250 178.782 176.600 -0.114 0.000 0.994 16 E CA 1.275 57.660 56.400 -0.024 0.000 0.801 16 E CB -0.347 29.434 29.700 0.137 0.000 0.743 16 E HN 0.576 nan 8.360 nan 0.000 0.453 17 A N 1.302 124.063 122.820 -0.100 0.000 1.902 17 A HA -0.169 4.151 4.320 -0.000 0.000 0.217 17 A C 2.163 179.675 177.584 -0.121 0.000 1.181 17 A CA 1.230 53.208 52.037 -0.098 0.000 0.623 17 A CB -0.399 18.549 19.000 -0.088 0.000 0.818 17 A HN 0.124 nan 8.150 nan 0.000 0.443 18 R N -0.430 119.977 120.500 -0.155 0.000 2.092 18 R HA -0.060 4.280 4.340 -0.000 0.000 0.231 18 R C 2.070 178.246 176.300 -0.208 0.000 1.119 18 R CA 1.423 57.425 56.100 -0.164 0.000 0.970 18 R CB -1.222 28.984 30.300 -0.156 0.000 0.864 18 R HN 0.440 nan 8.270 nan 0.000 0.440 19 V N 1.163 120.891 119.914 -0.311 0.000 2.548 19 V HA -0.128 3.992 4.120 -0.000 0.000 0.249 19 V C 2.439 178.441 176.094 -0.154 0.000 1.055 19 V CA 1.531 63.669 62.300 -0.271 0.000 1.065 19 V CB -0.762 30.848 31.823 -0.356 0.000 0.681 19 V HN 0.272 nan 8.190 nan 0.000 0.462 20 A N 0.231 122.976 122.820 -0.126 0.000 2.070 20 A HA -0.058 4.262 4.320 -0.000 0.000 0.220 20 A C 2.382 179.924 177.584 -0.069 0.000 1.159 20 A CA 1.625 53.617 52.037 -0.075 0.000 0.656 20 A CB -0.569 18.396 19.000 -0.058 0.000 0.800 20 A HN 0.564 nan 8.150 nan 0.000 0.453 21 A N -1.742 121.028 122.820 -0.084 0.000 2.076 21 A HA 0.255 4.574 4.320 -0.000 0.000 0.220 21 A C 2.253 179.798 177.584 -0.065 0.000 1.160 21 A CA 1.780 53.775 52.037 -0.070 0.000 0.653 21 A CB -0.873 18.081 19.000 -0.077 0.000 0.801 21 A HN 1.859 nan 8.150 nan 0.000 0.455 22 G N -0.395 108.359 108.800 -0.077 0.000 2.284 22 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.230 22 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.230 22 G C 0.328 175.176 174.900 -0.086 0.000 1.021 22 G CA 0.854 45.912 45.100 -0.070 0.000 0.619 22 G HN 1.023 nan 8.290 nan 0.000 0.510 23 D N -0.046 120.299 120.400 -0.091 0.000 2.696 23 D HA 0.388 5.027 4.640 -0.000 0.000 0.269 23 D C 0.590 176.806 176.300 -0.140 0.000 1.319 23 D CA -0.019 53.919 54.000 -0.103 0.000 0.826 23 D CB -0.704 40.060 40.800 -0.060 0.000 1.086 23 D HN 0.458 nan 8.370 nan 0.000 0.481 24 C N 1.021 120.225 119.300 -0.160 0.000 2.648 24 C HA 0.359 4.818 4.460 -0.000 0.000 0.415 24 C C 0.332 175.180 174.990 -0.237 0.000 1.366 24 C CA -0.161 58.754 59.018 -0.172 0.000 1.756 24 C CB -0.511 27.123 27.740 -0.176 0.000 2.549 24 C HN 0.242 nan 8.230 nan 0.000 0.597 25 V N 8.594 128.379 119.914 -0.215 0.000 2.394 25 V HA 0.399 4.519 4.120 -0.000 0.000 0.282 25 V C 0.201 176.197 176.094 -0.163 0.000 1.031 25 V CA -0.231 61.898 62.300 -0.285 0.000 0.881 25 V CB 1.277 32.973 31.823 -0.212 0.000 0.982 25 V HN 0.726 nan 8.190 nan 0.000 0.451 26 L N 5.803 126.935 121.223 -0.151 0.000 2.331 26 L HA 0.668 5.008 4.340 -0.000 0.000 0.275 26 L C -0.285 176.579 176.870 -0.011 0.000 1.022 26 L CA -0.432 54.390 54.840 -0.029 0.000 0.812 26 L CB 1.773 43.860 42.059 0.048 0.000 1.257 26 L HN 0.489 nan 8.230 nan 0.000 0.435 27 M N 4.277 123.886 119.600 0.015 0.000 2.326 27 M HA 0.441 4.920 4.480 -0.000 0.000 0.306 27 M C -1.354 174.978 176.300 0.054 0.000 1.054 27 M CA -0.648 54.667 55.300 0.026 0.000 0.922 27 M CB 2.749 35.344 32.600 -0.009 0.000 1.632 27 M HN 0.285 nan 8.290 nan 0.000 0.436 28 L N 6.279 127.543 121.223 0.069 0.000 2.342 28 L HA 0.651 4.990 4.340 -0.000 0.000 0.276 28 L C -2.582 174.338 176.870 0.084 0.000 0.997 28 L CA -1.480 53.411 54.840 0.084 0.000 0.838 28 L CB 1.467 43.581 42.059 0.092 0.000 1.224 28 L HN 0.320 nan 8.230 nan 0.000 0.416 29 P HA 0.223 nan 4.420 nan 0.000 0.280 29 P C -1.236 176.127 177.300 0.105 0.000 1.244 29 P CA -0.211 62.946 63.100 0.094 0.000 0.784 29 P CB 1.702 33.459 31.700 0.095 0.000 0.913 30 V N 3.145 123.135 119.914 0.126 0.000 2.409 30 V HA 0.579 4.699 4.120 -0.000 0.000 0.290 30 V C 0.838 177.045 176.094 0.187 0.000 1.017 30 V CA -0.158 62.229 62.300 0.145 0.000 0.841 30 V CB 1.169 33.082 31.823 0.151 0.000 1.003 30 V HN 0.843 nan 8.190 nan 0.000 0.426 31 G N 2.932 111.823 108.800 0.152 0.000 3.247 31 G HA2 0.983 4.942 3.960 -0.000 0.000 0.163 31 G HA3 0.983 4.942 3.960 -0.000 0.000 0.163 31 G C -0.471 174.476 174.900 0.078 0.000 1.206 31 G CA -0.105 45.092 45.100 0.162 0.000 0.918 31 G HN 1.281 nan 8.290 nan 0.000 0.625 32 A N -1.981 120.811 122.820 -0.046 0.000 2.544 32 A HA 0.555 4.875 4.320 -0.000 0.000 0.291 32 A C -2.250 175.228 177.584 -0.177 0.000 1.055 32 A CA -0.464 51.457 52.037 -0.193 0.000 0.651 32 A CB 1.109 19.745 19.000 -0.606 0.000 1.296 32 A HN 1.506 nan 8.150 nan 0.000 0.431 33 L N 1.030 122.143 121.223 -0.184 0.000 2.295 33 L HA 0.803 5.143 4.340 -0.000 0.000 0.281 33 L C -0.227 176.627 176.870 -0.027 0.000 1.018 33 L CA 0.283 55.045 54.840 -0.131 0.000 0.841 33 L CB 0.779 42.728 42.059 -0.183 0.000 1.218 33 L HN 0.802 nan 8.230 nan 0.000 0.424 34 E N 2.475 122.710 120.200 0.057 0.000 2.366 34 E HA 0.346 4.696 4.350 -0.000 0.000 0.278 34 E C -1.374 175.342 176.600 0.192 0.000 0.923 34 E CA -0.845 55.614 56.400 0.098 0.000 0.761 34 E CB 1.561 31.311 29.700 0.084 0.000 1.231 34 E HN 0.655 nan 8.360 nan 0.000 0.443 35 Q N 1.869 121.705 119.800 0.061 0.000 2.349 35 Q HA 0.104 4.444 4.340 -0.000 0.000 0.287 35 Q C -0.969 175.011 176.000 -0.034 0.000 1.044 35 Q CA 0.819 56.634 55.803 0.021 0.000 0.918 35 Q CB 0.411 29.069 28.738 -0.133 0.000 1.242 35 Q HN 0.507 nan 8.270 nan 0.000 0.405 36 H N 1.740 120.761 119.070 -0.080 0.000 2.779 36 H HA 0.496 5.052 4.556 -0.000 0.000 0.230 36 H C 0.150 175.379 175.328 -0.164 0.000 1.365 36 H CA 0.399 56.332 56.048 -0.192 0.000 1.086 36 H CB 0.677 30.314 29.762 -0.208 0.000 2.038 36 H HN 1.114 nan 8.280 nan 0.000 0.558 37 G N -0.420 108.378 108.800 -0.003 0.000 2.725 37 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.220 37 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.220 37 G C 0.368 175.418 174.900 0.248 0.000 1.357 37 G CA -0.077 45.094 45.100 0.118 0.000 0.866 37 G HN 0.657 nan 8.290 nan 0.000 0.548 38 H N 0.151 119.336 119.070 0.193 0.000 2.544 38 H HA 0.022 4.577 4.556 -0.001 0.000 0.269 38 H C 2.018 177.432 175.328 0.143 0.000 0.970 38 H CA 0.916 57.052 56.048 0.146 0.000 1.219 38 H CB 0.183 30.034 29.762 0.147 0.000 1.421 38 H HN 0.660 nan 8.280 nan 0.000 0.555 39 H N -0.705 118.459 119.070 0.156 0.000 2.586 39 H HA 0.241 4.796 4.556 -0.001 0.000 0.273 39 H C 0.356 175.725 175.328 0.069 0.000 0.997 39 H CA -0.138 55.967 56.048 0.095 0.000 1.177 39 H CB 0.361 30.163 29.762 0.067 0.000 1.471 39 H HN 0.232 nan 8.280 nan 0.000 0.538 40 M N 1.591 120.922 119.600 -0.450 0.000 2.550 40 M HA 0.415 4.895 4.480 -0.000 0.000 0.292 40 M C -0.416 175.788 176.300 -0.159 0.000 1.221 40 M CA -0.782 54.314 55.300 -0.340 0.000 0.873 40 M CB 2.387 34.664 32.600 -0.539 0.000 1.727 40 M HN 0.267 nan 8.290 nan 0.000 0.459 41 C N 1.559 120.782 119.300 -0.127 0.000 2.640 41 C HA 0.376 4.835 4.460 -0.000 0.000 0.330 41 C C 1.238 176.167 174.990 -0.103 0.000 1.416 41 C CA -0.474 58.488 59.018 -0.094 0.000 2.396 41 C CB -0.091 27.589 27.740 -0.099 0.000 2.330 41 C HN 1.029 nan 8.230 nan 0.000 0.704 42 M N 1.420 120.984 119.600 -0.060 0.000 2.441 42 M HA 0.068 4.547 4.480 -0.000 0.000 0.244 42 M C 1.459 177.716 176.300 -0.072 0.000 1.122 42 M CA 0.524 55.820 55.300 -0.006 0.000 1.041 42 M CB -0.661 31.959 32.600 0.034 0.000 1.438 42 M HN 0.918 nan 8.290 nan 0.000 0.484 43 N N -0.069 118.546 118.700 -0.142 0.000 2.276 43 N HA 0.059 4.799 4.740 -0.000 0.000 0.212 43 N C 0.940 176.349 175.510 -0.169 0.000 1.127 43 N CA -0.268 52.690 53.050 -0.153 0.000 0.834 43 N CB 0.244 38.630 38.487 -0.168 0.000 1.014 43 N HN 0.004 nan 8.380 nan 0.000 0.491 44 V N 1.553 121.306 119.914 -0.269 0.000 2.278 44 V HA -0.294 3.825 4.120 -0.000 0.000 0.251 44 V C 1.556 177.625 176.094 -0.041 0.000 1.062 44 V CA 2.000 64.146 62.300 -0.256 0.000 1.038 44 V CB -0.487 30.956 31.823 -0.633 0.000 0.646 44 V HN 0.386 nan 8.190 nan 0.000 0.447 45 D N -0.642 119.787 120.400 0.048 0.000 2.351 45 D HA -0.078 4.562 4.640 -0.000 0.000 0.216 45 D C 1.840 178.238 176.300 0.164 0.000 0.968 45 D CA 0.799 54.939 54.000 0.232 0.000 0.899 45 D CB 0.050 41.041 40.800 0.318 0.000 0.907 45 D HN 0.391 nan 8.370 nan 0.000 0.514 46 V N 0.041 119.982 119.914 0.045 0.000 2.521 46 V HA -0.028 4.092 4.120 -0.000 0.000 0.239 46 V C 2.508 178.606 176.094 0.008 0.000 1.053 46 V CA 0.361 62.672 62.300 0.017 0.000 1.073 46 V CB -0.196 31.592 31.823 -0.057 0.000 0.746 46 V HN 0.127 nan 8.190 nan 0.000 0.476 47 L N -0.203 120.995 121.223 -0.042 0.000 2.013 47 L HA -0.226 4.114 4.340 -0.000 0.000 0.212 47 L C 2.450 179.358 176.870 0.064 0.000 1.073 47 L CA 1.732 56.546 54.840 -0.043 0.000 0.753 47 L CB -0.597 41.356 42.059 -0.177 0.000 0.890 47 L HN 0.313 nan 8.230 nan 0.000 0.432 48 L N -0.251 120.999 121.223 0.046 0.000 2.005 48 L HA -0.123 4.217 4.340 -0.000 0.000 0.207 48 L C -0.060 176.676 176.870 -0.223 0.000 1.072 48 L CA 1.321 56.127 54.840 -0.056 0.000 0.744 48 L CB -2.094 39.955 42.059 -0.017 0.000 0.895 48 L HN 0.246 nan 8.230 nan 0.000 0.433 49 P HA -0.110 nan 4.420 nan 0.000 0.220 49 P C 1.449 178.722 177.300 -0.044 0.000 1.148 49 P CA 1.380 64.395 63.100 -0.142 0.000 0.803 49 P CB -0.082 31.668 31.700 0.082 0.000 0.782 50 T N 0.261 114.831 114.554 0.026 0.000 2.777 50 T HA -0.038 4.312 4.350 -0.000 0.000 0.266 50 T C 2.095 176.861 174.700 0.110 0.000 1.040 50 T CA 1.638 63.800 62.100 0.103 0.000 1.141 50 T CB -0.741 68.203 68.868 0.128 0.000 0.868 50 T HN 0.076 nan 8.240 nan 0.000 0.444 51 A N 0.939 123.807 122.820 0.079 0.000 1.902 51 A HA -0.040 4.279 4.320 -0.000 0.000 0.217 51 A C 2.560 180.130 177.584 -0.023 0.000 1.181 51 A CA 1.287 53.364 52.037 0.066 0.000 0.623 51 A CB -0.953 18.080 19.000 0.056 0.000 0.818 51 A HN 0.355 nan 8.150 nan 0.000 0.443 52 V N -1.066 118.791 119.914 -0.096 0.000 2.307 52 V HA -0.291 3.828 4.120 -0.000 0.000 0.245 52 V C 2.649 178.685 176.094 -0.097 0.000 1.045 52 V CA 1.929 64.154 62.300 -0.125 0.000 1.024 52 V CB -1.075 30.623 31.823 -0.210 0.000 0.651 52 V HN 0.706 nan 8.190 nan 0.000 0.449 53 C N -0.219 119.035 119.300 -0.076 0.000 2.413 53 C HA -0.201 4.259 4.460 -0.000 0.000 0.276 53 C C 2.837 177.749 174.990 -0.129 0.000 1.236 53 C CA 1.665 60.634 59.018 -0.082 0.000 1.735 53 C CB -0.904 26.810 27.740 -0.043 0.000 2.031 53 C HN 0.598 nan 8.230 nan 0.000 0.474 54 K N 0.442 120.770 120.400 -0.121 0.000 2.032 54 K HA -0.188 4.132 4.320 -0.000 0.000 0.209 54 K C 2.249 178.767 176.600 -0.136 0.000 1.048 54 K CA 1.568 57.735 56.287 -0.199 0.000 0.927 54 K CB -0.195 32.291 32.500 -0.024 0.000 0.712 54 K HN 0.468 nan 8.250 nan 0.000 0.441 55 R N -0.036 120.414 120.500 -0.084 0.000 2.092 55 R HA -0.061 4.279 4.340 -0.000 0.000 0.231 55 R C 2.310 178.562 176.300 -0.080 0.000 1.119 55 R CA 1.151 57.208 56.100 -0.072 0.000 0.970 55 R CB -0.161 30.103 30.300 -0.060 0.000 0.864 55 R HN 0.054 nan 8.270 nan 0.000 0.440 56 V N 0.925 120.783 119.914 -0.092 0.000 2.358 56 V HA -0.205 3.915 4.120 -0.000 0.000 0.246 56 V C 2.406 178.447 176.094 -0.087 0.000 1.047 56 V CA 1.927 64.174 62.300 -0.089 0.000 1.035 56 V CB -0.629 31.132 31.823 -0.103 0.000 0.658 56 V HN 0.395 nan 8.190 nan 0.000 0.452 57 A N -0.350 122.403 122.820 -0.112 0.000 1.940 57 A HA -0.269 4.051 4.320 -0.000 0.000 0.219 57 A C 2.155 179.676 177.584 -0.104 0.000 1.176 57 A CA 2.019 53.983 52.037 -0.121 0.000 0.631 57 A CB -0.486 18.400 19.000 -0.190 0.000 0.814 57 A HN 0.634 nan 8.150 nan 0.000 0.446 58 E N -0.724 119.414 120.200 -0.103 0.000 2.110 58 E HA -0.163 4.186 4.350 -0.000 0.000 0.193 58 E C 2.361 178.927 176.600 -0.055 0.000 0.988 58 E CA 0.967 57.322 56.400 -0.075 0.000 0.804 58 E CB -0.132 29.529 29.700 -0.064 0.000 0.745 58 E HN 0.512 nan 8.360 nan 0.000 0.458 59 R N 0.480 120.948 120.500 -0.054 0.000 2.073 59 R HA -0.023 4.316 4.340 -0.000 0.000 0.229 59 R C 2.443 178.722 176.300 -0.036 0.000 1.120 59 R CA 1.203 57.279 56.100 -0.041 0.000 0.967 59 R CB -0.159 30.117 30.300 -0.039 0.000 0.862 59 R HN 0.329 nan 8.270 nan 0.000 0.436 60 I N -3.442 117.104 120.570 -0.040 0.000 3.956 60 I HA 0.370 4.539 4.170 -0.000 0.000 0.333 60 I C 0.516 176.612 176.117 -0.035 0.000 1.302 60 I CA 0.363 61.645 61.300 -0.030 0.000 1.122 60 I CB 0.685 38.673 38.000 -0.021 0.000 1.013 60 I HN 0.161 nan 8.210 nan 0.000 0.405 61 G N 1.991 110.763 108.800 -0.046 0.000 2.225 61 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.264 61 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.264 61 G C 0.163 175.028 174.900 -0.059 0.000 1.060 61 G CA 0.165 45.235 45.100 -0.050 0.000 0.833 61 G HN 0.939 nan 8.290 nan 0.000 0.498 62 A N -0.920 121.859 122.820 -0.068 0.000 2.261 62 A HA 0.966 5.285 4.320 -0.000 0.000 0.323 62 A C 0.139 177.673 177.584 -0.084 0.000 1.107 62 A CA -0.688 51.304 52.037 -0.074 0.000 0.883 62 A CB 1.121 20.080 19.000 -0.068 0.000 1.251 62 A HN 0.851 nan 8.150 nan 0.000 0.502 63 L N 0.064 121.248 121.223 -0.065 0.000 2.354 63 L HA 0.570 4.910 4.340 -0.000 0.000 0.269 63 L C -1.103 175.735 176.870 -0.054 0.000 1.005 63 L CA -0.991 53.819 54.840 -0.051 0.000 0.819 63 L CB 2.102 44.187 42.059 0.044 0.000 1.311 63 L HN 0.408 nan 8.230 nan 0.000 0.423 64 V N 2.896 122.744 119.914 -0.110 0.000 2.417 64 V HA 0.420 4.540 4.120 -0.000 0.000 0.291 64 V C 0.350 176.510 176.094 0.110 0.000 1.024 64 V CA -0.616 61.647 62.300 -0.062 0.000 0.861 64 V CB 1.571 33.229 31.823 -0.275 0.000 0.985 64 V HN 0.633 nan 8.190 nan 0.000 0.436 65 M N 4.799 124.472 119.600 0.122 0.000 2.247 65 M HA 0.423 4.902 4.480 -0.000 0.000 0.326 65 M C -2.383 174.011 176.300 0.157 0.000 1.134 65 M CA -2.226 53.154 55.300 0.133 0.000 1.136 65 M CB 0.352 33.015 32.600 0.106 0.000 1.454 65 M HN 0.281 nan 8.290 nan 0.000 0.467 66 P HA 0.090 nan 4.420 nan 0.000 0.265 66 P C -0.020 177.331 177.300 0.085 0.000 1.193 66 P CA 0.129 63.283 63.100 0.090 0.000 0.765 66 P CB 0.316 32.047 31.700 0.051 0.000 0.823 67 G N 2.876 111.721 108.800 0.075 0.000 2.507 67 G HA2 0.369 4.329 3.960 -0.000 0.000 0.271 67 G HA3 0.369 4.329 3.960 -0.000 0.000 0.271 67 G C -0.544 174.392 174.900 0.059 0.000 1.189 67 G CA -0.701 44.442 45.100 0.072 0.000 0.859 67 G HN 0.420 nan 8.290 nan 0.000 0.542 68 L N 1.859 123.127 121.223 0.074 0.000 2.315 68 L HA 0.125 4.464 4.340 -0.000 0.000 0.283 68 L C 1.292 178.190 176.870 0.046 0.000 1.089 68 L CA -0.553 54.339 54.840 0.086 0.000 0.833 68 L CB 1.320 43.446 42.059 0.112 0.000 1.170 68 L HN 0.567 nan 8.230 nan 0.000 0.442 69 Q N 2.604 122.408 119.800 0.006 0.000 2.269 69 Q HA 0.020 4.360 4.340 -0.000 0.000 0.201 69 Q C -0.483 175.276 176.000 -0.401 0.000 0.946 69 Q CA 1.094 56.769 55.803 -0.214 0.000 0.877 69 Q CB 0.087 28.634 28.738 -0.319 0.000 0.963 69 Q HN 0.512 nan 8.270 nan 0.000 0.472 70 Y N -0.516 119.792 120.300 0.015 0.000 2.393 70 Y HA 0.625 5.175 4.550 -0.001 0.000 0.341 70 Y C 0.742 176.659 175.900 0.028 0.000 0.988 70 Y CA -0.758 57.343 58.100 0.001 0.000 1.078 70 Y CB 1.930 40.388 38.460 -0.003 0.000 1.203 70 Y HN -0.096 nan 8.280 nan 0.000 0.453 71 G N 0.538 109.421 108.800 0.137 0.000 3.175 71 G HA2 0.299 4.259 3.960 -0.000 0.000 0.255 71 G HA3 0.299 4.259 3.960 -0.000 0.000 0.255 71 G C -1.854 173.176 174.900 0.216 0.000 1.352 71 G CA -0.742 44.477 45.100 0.197 0.000 1.037 71 G HN 0.483 nan 8.290 nan 0.000 0.556 72 Y N 0.802 121.232 120.300 0.217 0.000 2.357 72 Y HA 0.335 4.884 4.550 -0.001 0.000 0.340 72 Y C 1.160 177.189 175.900 0.215 0.000 1.260 72 Y CA -0.053 58.107 58.100 0.100 0.000 1.425 72 Y CB 0.543 39.021 38.460 0.031 0.000 1.326 72 Y HN 0.356 nan 8.280 nan 0.000 0.580 73 K N 2.436 122.187 120.400 -1.081 0.000 2.530 73 K HA -0.013 4.307 4.320 -0.000 0.000 0.280 73 K C 0.146 176.659 176.600 -0.144 0.000 1.004 73 K CA 0.361 56.278 56.287 -0.618 0.000 1.071 73 K CB 0.185 32.189 32.500 -0.826 0.000 0.876 73 K HN 0.579 nan 8.250 nan 0.000 0.487 74 S N 2.985 118.705 115.700 0.034 0.000 2.533 74 S HA -0.007 4.462 4.470 -0.000 0.000 0.282 74 S C -0.398 174.256 174.600 0.090 0.000 1.304 74 S CA -0.587 57.678 58.200 0.108 0.000 1.063 74 S CB 0.391 63.627 63.200 0.060 0.000 0.881 74 S HN 0.296 nan 8.310 nan 0.000 0.493 75 Q N 3.100 122.942 119.800 0.070 0.000 2.282 75 Q HA 0.223 4.563 4.340 -0.000 0.000 0.260 75 Q C 0.918 176.887 176.000 -0.053 0.000 0.964 75 Q CA -0.440 55.408 55.803 0.075 0.000 0.880 75 Q CB 1.466 30.272 28.738 0.114 0.000 1.286 75 Q HN 0.927 nan 8.270 nan 0.000 0.445 76 Q N 2.657 122.421 119.800 -0.061 0.000 2.062 76 Q HA -0.226 4.114 4.340 -0.000 0.000 0.209 76 Q C 0.763 176.542 176.000 -0.368 0.000 0.996 76 Q CA 2.081 57.808 55.803 -0.127 0.000 0.859 76 Q CB 0.226 28.873 28.738 -0.152 0.000 0.920 76 Q HN 0.459 nan 8.270 nan 0.000 0.415 77 K N -0.523 119.493 120.400 -0.641 0.000 2.442 77 K HA -0.059 4.261 4.320 -0.000 0.000 0.198 77 K C 1.689 178.002 176.600 -0.479 0.000 1.042 77 K CA 1.164 56.904 56.287 -0.910 0.000 0.958 77 K CB 0.216 32.222 32.500 -0.823 0.000 0.766 77 K HN 0.317 nan 8.250 nan 0.000 0.474 78 S N -2.424 113.040 115.700 -0.394 0.000 2.631 78 S HA 0.127 4.597 4.470 -0.000 0.000 0.246 78 S C 1.363 175.707 174.600 -0.426 0.000 1.068 78 S CA -0.032 57.887 58.200 -0.467 0.000 0.995 78 S CB 1.148 63.932 63.200 -0.694 0.000 0.944 78 S HN 0.206 nan 8.310 nan 0.000 0.529 79 G N -0.307 108.230 108.800 -0.438 0.000 3.815 79 G HA2 0.523 4.483 3.960 -0.000 0.000 0.265 79 G HA3 0.523 4.483 3.960 -0.000 0.000 0.265 79 G C 0.914 175.401 174.900 -0.687 0.000 1.026 79 G CA -0.018 44.576 45.100 -0.843 0.000 0.868 79 G HN 1.284 nan 8.290 nan 0.000 0.476 80 G N -0.604 108.030 108.800 -0.277 0.000 2.358 80 G HA2 0.336 4.296 3.960 -0.000 0.000 0.224 80 G HA3 0.336 4.296 3.960 -0.000 0.000 0.224 80 G C 0.933 175.973 174.900 0.234 0.000 1.073 80 G CA 0.852 45.927 45.100 -0.043 0.000 0.635 80 G HN 2.294 nan 8.290 nan 0.000 0.509 81 G N -0.897 107.992 108.800 0.147 0.000 2.453 81 G HA2 0.254 4.213 3.960 -0.000 0.000 0.665 81 G HA3 0.254 4.213 3.960 -0.000 0.000 0.665 81 G C -0.177 174.895 174.900 0.287 0.000 1.411 81 G CA 0.564 45.866 45.100 0.337 0.000 0.889 81 G HN 0.817 nan 8.290 nan 0.000 0.651 82 N N 0.234 119.094 118.700 0.266 0.000 2.434 82 N HA -0.071 4.669 4.740 -0.000 0.000 0.196 82 N C 1.578 177.194 175.510 0.176 0.000 1.183 82 N CA 0.718 53.866 53.050 0.163 0.000 0.849 82 N CB -0.065 38.476 38.487 0.090 0.000 0.992 82 N HN 0.748 nan 8.380 nan 0.000 0.460 83 H N -1.701 117.453 119.070 0.141 0.000 2.551 83 H HA 0.065 4.621 4.556 0.000 0.000 0.266 83 H C 0.127 175.463 175.328 0.013 0.000 0.964 83 H CA -0.334 55.737 56.048 0.039 0.000 1.180 83 H CB -0.607 29.130 29.762 -0.042 0.000 1.408 83 H HN -0.035 nan 8.280 nan 0.000 0.563 84 F N 2.959 122.639 119.950 -0.451 0.000 2.496 84 F HA 0.262 4.789 4.527 -0.000 0.000 0.344 84 F C -1.565 174.182 175.800 -0.088 0.000 1.155 84 F CA -1.758 56.080 58.000 -0.270 0.000 1.302 84 F CB 0.243 39.098 39.000 -0.242 0.000 1.159 84 F HN 0.055 nan 8.300 nan 0.000 0.595 85 P HA 0.313 nan 4.420 nan 0.000 0.274 85 P C 0.584 177.955 177.300 0.117 0.000 1.246 85 P CA 0.544 63.703 63.100 0.098 0.000 0.795 85 P CB 0.977 32.724 31.700 0.077 0.000 1.006 86 G N 0.123 108.973 108.800 0.084 0.000 2.990 86 G HA2 -0.263 3.696 3.960 -0.000 0.000 0.225 86 G HA3 -0.263 3.696 3.960 -0.000 0.000 0.225 86 G C 0.323 175.269 174.900 0.077 0.000 1.304 86 G CA 0.413 45.559 45.100 0.077 0.000 0.816 86 G HN 0.663 nan 8.290 nan 0.000 0.528 87 T N 2.797 117.400 114.554 0.082 0.000 2.831 87 T HA 0.442 4.791 4.350 -0.000 0.000 0.291 87 T C 0.129 174.871 174.700 0.071 0.000 0.981 87 T CA 1.365 63.504 62.100 0.065 0.000 1.174 87 T CB 0.664 69.568 68.868 0.060 0.000 0.929 87 T HN 0.491 nan 8.240 nan 0.000 0.532 88 T N 4.189 118.798 114.554 0.092 0.000 2.912 88 T HA 0.411 4.761 4.350 -0.000 0.000 0.326 88 T C -0.099 174.687 174.700 0.144 0.000 1.080 88 T CA -0.677 61.502 62.100 0.131 0.000 1.000 88 T CB 0.815 69.828 68.868 0.243 0.000 1.008 88 T HN 0.463 nan 8.240 nan 0.000 0.473 89 S N 3.028 118.755 115.700 0.044 0.000 2.593 89 S HA 0.674 5.144 4.470 -0.000 0.000 0.297 89 S C -0.017 174.560 174.600 -0.039 0.000 1.112 89 S CA -0.916 57.282 58.200 -0.004 0.000 1.043 89 S CB 1.021 64.162 63.200 -0.100 0.000 1.054 89 S HN 0.482 nan 8.310 nan 0.000 0.516 90 L N 1.487 122.695 121.223 -0.026 0.000 2.375 90 L HA 0.493 4.833 4.340 -0.000 0.000 0.268 90 L C -0.090 176.747 176.870 -0.055 0.000 1.058 90 L CA -1.056 53.765 54.840 -0.031 0.000 0.803 90 L CB 0.675 42.748 42.059 0.023 0.000 1.212 90 L HN 0.478 nan 8.230 nan 0.000 0.451 91 D N 0.617 120.995 120.400 -0.037 0.000 2.344 91 D HA 0.123 4.762 4.640 -0.000 0.000 0.244 91 D C 0.976 177.254 176.300 -0.035 0.000 1.134 91 D CA 0.234 54.227 54.000 -0.012 0.000 0.930 91 D CB 1.602 42.395 40.800 -0.011 0.000 1.175 91 D HN 0.687 nan 8.370 nan 0.000 0.437 92 G N 0.757 109.480 108.800 -0.128 0.000 2.440 92 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.218 92 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.218 92 G C 1.395 176.222 174.900 -0.122 0.000 1.154 92 G CA 1.172 45.911 45.100 -0.602 0.000 0.767 92 G HN 0.532 nan 8.290 nan 0.000 0.552 93 A N 0.211 123.027 122.820 -0.008 0.000 1.933 93 A HA -0.008 4.312 4.320 -0.000 0.000 0.218 93 A C 2.535 180.135 177.584 0.027 0.000 1.175 93 A CA 2.434 54.493 52.037 0.038 0.000 0.628 93 A CB -0.816 18.203 19.000 0.032 0.000 0.814 93 A HN 0.318 nan 8.150 nan 0.000 0.444 94 T N -0.010 114.547 114.554 0.006 0.000 2.737 94 T HA -0.110 4.240 4.350 -0.000 0.000 0.265 94 T C 1.835 176.554 174.700 0.031 0.000 1.038 94 T CA 1.448 63.554 62.100 0.010 0.000 1.144 94 T CB -0.347 68.517 68.868 -0.005 0.000 0.866 94 T HN 0.308 nan 8.240 nan 0.000 0.434 95 L N 1.175 122.419 121.223 0.036 0.000 2.056 95 L HA -0.032 4.308 4.340 -0.000 0.000 0.207 95 L C 2.493 179.424 176.870 0.102 0.000 1.078 95 L CA 1.858 56.747 54.840 0.081 0.000 0.749 95 L CB -1.345 40.775 42.059 0.101 0.000 0.901 95 L HN 0.166 nan 8.230 nan 0.000 0.433 96 T N -0.459 114.166 114.554 0.117 0.000 2.684 96 T HA -0.131 4.218 4.350 -0.000 0.000 0.267 96 T C 1.664 176.403 174.700 0.066 0.000 1.036 96 T CA 1.375 63.547 62.100 0.120 0.000 1.148 96 T CB -0.866 68.089 68.868 0.144 0.000 0.863 96 T HN 0.601 nan 8.240 nan 0.000 0.436 97 G N 0.712 109.542 108.800 0.050 0.000 2.432 97 G HA2 -0.193 3.766 3.960 -0.000 0.000 0.219 97 G HA3 -0.193 3.766 3.960 -0.000 0.000 0.219 97 G C 1.698 176.613 174.900 0.024 0.000 1.135 97 G CA 1.382 46.500 45.100 0.029 0.000 0.767 97 G HN 0.447 nan 8.290 nan 0.000 0.550 98 T N 0.765 115.341 114.554 0.037 0.000 2.737 98 T HA -0.093 4.256 4.350 -0.000 0.000 0.265 98 T C 2.552 177.273 174.700 0.034 0.000 1.038 98 T CA 1.166 63.289 62.100 0.038 0.000 1.144 98 T CB -0.262 68.640 68.868 0.057 0.000 0.866 98 T HN 0.056 nan 8.240 nan 0.000 0.434 99 V N 1.580 121.521 119.914 0.046 0.000 2.343 99 V HA -0.225 3.895 4.120 -0.000 0.000 0.247 99 V C 2.659 178.752 176.094 -0.001 0.000 1.051 99 V CA 1.893 64.215 62.300 0.037 0.000 1.036 99 V CB -0.680 31.175 31.823 0.054 0.000 0.654 99 V HN 0.505 nan 8.190 nan 0.000 0.451 100 Q N -0.295 119.500 119.800 -0.008 0.000 2.050 100 Q HA -0.263 4.077 4.340 -0.000 0.000 0.202 100 Q C 1.944 177.910 176.000 -0.056 0.000 0.980 100 Q CA 2.163 57.941 55.803 -0.042 0.000 0.840 100 Q CB -0.123 28.599 28.738 -0.027 0.000 0.898 100 Q HN 0.628 nan 8.270 nan 0.000 0.424 101 D N 0.323 120.704 120.400 -0.032 0.000 2.117 101 D HA -0.131 4.509 4.640 -0.000 0.000 0.197 101 D C 1.898 178.169 176.300 -0.049 0.000 0.987 101 D CA 1.061 55.040 54.000 -0.036 0.000 0.829 101 D CB -0.164 40.627 40.800 -0.015 0.000 0.961 101 D HN 0.363 nan 8.370 nan 0.000 0.460 102 I N 0.594 121.145 120.570 -0.032 0.000 2.226 102 I HA -0.214 3.956 4.170 -0.000 0.000 0.245 102 I C 2.361 178.439 176.117 -0.064 0.000 1.100 102 I CA 0.714 61.998 61.300 -0.027 0.000 1.374 102 I CB -0.107 37.901 38.000 0.015 0.000 1.057 102 I HN -0.043 nan 8.210 nan 0.000 0.413 103 I N 0.335 120.845 120.570 -0.099 0.000 2.226 103 I HA -0.308 3.862 4.170 -0.000 0.000 0.245 103 I C 2.796 178.733 176.117 -0.300 0.000 1.100 103 I CA 1.236 62.400 61.300 -0.227 0.000 1.374 103 I CB -0.443 37.362 38.000 -0.324 0.000 1.057 103 I HN 0.215 nan 8.210 nan 0.000 0.413 104 R N 1.003 121.374 120.500 -0.216 0.000 2.091 104 R HA -0.204 4.135 4.340 -0.000 0.000 0.238 104 R C 2.145 178.349 176.300 -0.160 0.000 1.136 104 R CA 1.608 57.600 56.100 -0.180 0.000 0.959 104 R CB -0.077 30.154 30.300 -0.114 0.000 0.856 104 R HN 0.330 nan 8.270 nan 0.000 0.437 105 E N 0.628 120.727 120.200 -0.169 0.000 2.072 105 E HA -0.153 4.196 4.350 -0.000 0.000 0.190 105 E C 2.166 178.451 176.600 -0.526 0.000 0.982 105 E CA 0.937 57.179 56.400 -0.263 0.000 0.803 105 E CB -0.127 29.455 29.700 -0.196 0.000 0.755 105 E HN 0.427 nan 8.360 nan 0.000 0.453 106 L N 0.558 121.594 121.223 -0.313 0.000 2.083 106 L HA -0.162 4.178 4.340 -0.000 0.000 0.209 106 L C 2.577 179.489 176.870 0.070 0.000 1.083 106 L CA 1.100 55.860 54.840 -0.134 0.000 0.752 106 L CB -0.562 41.608 42.059 0.185 0.000 0.899 106 L HN 0.065 nan 8.230 nan 0.000 0.433 107 A N 0.151 123.030 122.820 0.098 0.000 1.933 107 A HA -0.246 4.074 4.320 -0.000 0.000 0.218 107 A C 2.434 180.076 177.584 0.098 0.000 1.175 107 A CA 1.722 53.874 52.037 0.193 0.000 0.628 107 A CB -0.576 18.432 19.000 0.013 0.000 0.814 107 A HN 0.367 nan 8.150 nan 0.000 0.444 108 R N -0.815 119.684 120.500 -0.001 0.000 2.096 108 R HA -0.185 4.155 4.340 -0.000 0.000 0.235 108 R C 1.885 178.284 176.300 0.166 0.000 1.127 108 R CA 1.876 58.004 56.100 0.046 0.000 0.968 108 R CB -0.507 29.798 30.300 0.008 0.000 0.861 108 R HN 0.796 nan 8.270 nan 0.000 0.440 109 H N -1.939 117.212 119.070 0.136 0.000 2.457 109 H HA 0.015 4.571 4.556 -0.000 0.000 0.294 109 H C 1.194 176.587 175.328 0.108 0.000 1.064 109 H CA 0.425 56.573 56.048 0.166 0.000 1.330 109 H CB 0.311 30.250 29.762 0.295 0.000 1.395 109 H HN 0.625 nan 8.280 nan 0.000 0.541 110 G N -0.096 108.831 108.800 0.211 0.000 2.192 110 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.193 110 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.193 110 G C 0.376 175.314 174.900 0.064 0.000 0.999 110 G CA -0.115 45.053 45.100 0.114 0.000 0.659 110 G HN 0.613 nan 8.290 nan 0.000 0.503 111 A N 0.042 122.923 122.820 0.102 0.000 2.445 111 A HA 0.727 5.047 4.320 -0.000 0.000 0.242 111 A C 1.226 178.704 177.584 -0.176 0.000 1.075 111 A CA 0.525 52.550 52.037 -0.021 0.000 0.777 111 A CB 0.320 19.364 19.000 0.073 0.000 1.013 111 A HN 0.317 nan 8.150 nan 0.000 0.493 112 R N 0.312 120.527 120.500 -0.475 0.000 2.519 112 R HA 0.143 4.483 4.340 -0.000 0.000 0.375 112 R C -0.618 175.075 176.300 -1.011 0.000 0.926 112 R CA 0.153 55.757 56.100 -0.827 0.000 1.166 112 R CB 0.511 30.605 30.300 -0.342 0.000 1.626 112 R HN 0.783 nan 8.270 nan 0.000 0.529 113 R N 0.840 120.806 120.500 -0.891 0.000 2.483 113 R HA 0.457 4.796 4.340 -0.000 0.000 0.303 113 R C -1.345 174.529 176.300 -0.709 0.000 0.987 113 R CA -0.747 54.750 56.100 -1.006 0.000 0.881 113 R CB 2.076 31.587 30.300 -1.315 0.000 1.177 113 R HN -0.169 nan 8.270 nan 0.000 0.451 114 L N 2.819 123.819 121.223 -0.372 0.000 2.408 114 L HA 0.560 4.900 4.340 -0.000 0.000 0.268 114 L C -1.436 175.524 176.870 0.151 0.000 0.986 114 L CA -0.753 54.070 54.840 -0.029 0.000 0.820 114 L CB 2.462 44.646 42.059 0.209 0.000 1.303 114 L HN 0.342 nan 8.230 nan 0.000 0.411 115 V N 5.878 125.869 119.914 0.128 0.000 2.378 115 V HA 0.470 4.590 4.120 -0.000 0.000 0.288 115 V C -0.561 175.595 176.094 0.104 0.000 1.016 115 V CA -0.477 61.919 62.300 0.159 0.000 0.840 115 V CB 1.496 33.404 31.823 0.141 0.000 0.994 115 V HN 0.546 nan 8.190 nan 0.000 0.431 116 L N 5.439 126.721 121.223 0.098 0.000 2.265 116 L HA 0.548 4.888 4.340 -0.000 0.000 0.289 116 L C -0.062 176.840 176.870 0.054 0.000 1.033 116 L CA 0.179 55.066 54.840 0.079 0.000 0.814 116 L CB 1.359 43.467 42.059 0.080 0.000 1.203 116 L HN 0.657 nan 8.230 nan 0.000 0.423 117 M N 4.931 124.563 119.600 0.053 0.000 2.055 117 M HA 0.292 4.772 4.480 -0.000 0.000 0.346 117 M C -0.287 176.055 176.300 0.070 0.000 1.074 117 M CA -0.109 55.215 55.300 0.040 0.000 1.009 117 M CB 0.297 32.918 32.600 0.035 0.000 1.423 117 M HN 0.632 nan 8.290 nan 0.000 0.410 118 N N 2.390 121.104 118.700 0.024 0.000 2.520 118 N HA 0.261 5.001 4.740 -0.000 0.000 0.273 118 N C 0.503 176.089 175.510 0.127 0.000 1.155 118 N CA 0.185 53.273 53.050 0.064 0.000 0.967 118 N CB 1.058 39.537 38.487 -0.012 0.000 1.092 118 N HN 0.902 nan 8.380 nan 0.000 0.457 119 G N 1.059 110.065 108.800 0.344 0.000 3.274 119 G HA2 -0.031 3.929 3.960 -0.000 0.000 0.250 119 G HA3 -0.031 3.929 3.960 -0.000 0.000 0.250 119 G C -0.419 174.947 174.900 0.776 0.000 1.024 119 G CA 0.001 45.480 45.100 0.631 0.000 0.840 119 G HN 0.723 nan 8.290 nan 0.000 0.522 120 H N -0.668 118.709 119.070 0.512 0.000 2.860 120 H HA 0.373 4.929 4.556 -0.001 0.000 0.312 120 H C 0.727 176.365 175.328 0.516 0.000 0.995 120 H CA -1.236 55.099 56.048 0.478 0.000 1.311 120 H CB 0.554 30.520 29.762 0.339 0.000 1.478 120 H HN 0.032 nan 8.280 nan 0.000 0.508 121 Y N 3.639 124.066 120.300 0.211 0.000 2.073 121 Y HA -0.397 4.153 4.550 -0.001 0.000 0.270 121 Y C 1.604 177.509 175.900 0.008 0.000 1.226 121 Y CA 2.633 60.825 58.100 0.154 0.000 1.117 121 Y CB 0.249 38.686 38.460 -0.039 0.000 0.939 121 Y HN 0.722 nan 8.280 nan 0.000 0.504 122 E N -0.010 120.181 120.200 -0.015 0.000 2.333 122 E HA -0.173 4.177 4.350 -0.000 0.000 0.198 122 E C 1.614 178.395 176.600 0.301 0.000 1.007 122 E CA 1.040 57.533 56.400 0.154 0.000 0.845 122 E CB -0.252 29.554 29.700 0.178 0.000 0.766 122 E HN 0.507 nan 8.360 nan 0.000 0.507 123 N N -0.163 118.700 118.700 0.272 0.000 2.331 123 N HA -0.057 4.682 4.740 -0.000 0.000 0.180 123 N C 1.425 177.072 175.510 0.228 0.000 1.019 123 N CA 0.740 54.011 53.050 0.368 0.000 0.881 123 N CB -0.184 38.510 38.487 0.346 0.000 0.972 123 N HN 0.016 nan 8.380 nan 0.000 0.435 124 S N 1.328 117.074 115.700 0.077 0.000 2.412 124 S HA -0.208 4.262 4.470 -0.000 0.000 0.246 124 S C 1.843 176.380 174.600 -0.105 0.000 1.073 124 S CA 1.433 59.609 58.200 -0.039 0.000 1.186 124 S CB -0.227 62.893 63.200 -0.133 0.000 1.084 124 S HN 0.294 nan 8.310 nan 0.000 0.434 125 M N -0.122 119.330 119.600 -0.246 0.000 2.296 125 M HA 0.069 4.549 4.480 -0.000 0.000 0.265 125 M C 1.758 177.744 176.300 -0.523 0.000 1.064 125 M CA 1.165 56.207 55.300 -0.429 0.000 1.109 125 M CB -1.485 30.751 32.600 -0.608 0.000 1.396 125 M HN 0.297 nan 8.290 nan 0.000 0.430 126 F N -0.215 119.681 119.950 -0.091 0.000 2.367 126 F HA 0.011 4.538 4.527 -0.001 0.000 0.298 126 F C 2.253 178.040 175.800 -0.022 0.000 1.094 126 F CA 0.525 58.483 58.000 -0.071 0.000 1.409 126 F CB -0.613 38.337 39.000 -0.083 0.000 1.064 126 F HN 0.013 nan 8.300 nan 0.000 0.528 127 I N -0.687 119.951 120.570 0.113 0.000 2.252 127 I HA -0.230 3.940 4.170 -0.000 0.000 0.245 127 I C 2.292 178.420 176.117 0.020 0.000 1.102 127 I CA 0.771 62.119 61.300 0.079 0.000 1.385 127 I CB -0.492 37.550 38.000 0.071 0.000 1.064 127 I HN -0.087 nan 8.210 nan 0.000 0.414 128 V N 0.933 120.827 119.914 -0.033 0.000 2.287 128 V HA -0.316 3.804 4.120 -0.000 0.000 0.248 128 V C 2.539 178.602 176.094 -0.051 0.000 1.053 128 V CA 2.331 64.598 62.300 -0.054 0.000 1.027 128 V CB -0.611 31.153 31.823 -0.097 0.000 0.646 128 V HN 0.447 nan 8.190 nan 0.000 0.447 129 E N 0.707 120.869 120.200 -0.063 0.000 2.106 129 E HA -0.095 4.255 4.350 -0.000 0.000 0.192 129 E C 2.189 178.782 176.600 -0.012 0.000 0.984 129 E CA 1.491 57.866 56.400 -0.043 0.000 0.806 129 E CB -0.755 28.920 29.700 -0.041 0.000 0.750 129 E HN 0.472 nan 8.360 nan 0.000 0.458 130 G N 0.744 109.554 108.800 0.015 0.000 2.418 130 G HA2 -0.230 3.729 3.960 -0.000 0.000 0.217 130 G HA3 -0.230 3.729 3.960 -0.000 0.000 0.217 130 G C 1.683 176.571 174.900 -0.020 0.000 1.158 130 G CA 1.013 46.121 45.100 0.013 0.000 0.771 130 G HN 0.329 nan 8.290 nan 0.000 0.545 131 I N 0.684 121.244 120.570 -0.016 0.000 2.179 131 I HA -0.146 4.024 4.170 -0.000 0.000 0.242 131 I C 2.433 178.520 176.117 -0.051 0.000 1.088 131 I CA 1.594 62.877 61.300 -0.028 0.000 1.357 131 I CB -0.236 37.765 38.000 0.002 0.000 1.051 131 I HN 0.145 nan 8.210 nan 0.000 0.409 132 D N 0.974 121.347 120.400 -0.045 0.000 2.097 132 D HA -0.166 4.474 4.640 -0.000 0.000 0.195 132 D C 2.262 178.514 176.300 -0.081 0.000 0.989 132 D CA 1.315 55.281 54.000 -0.057 0.000 0.827 132 D CB -0.028 40.743 40.800 -0.049 0.000 0.966 132 D HN 0.210 nan 8.370 nan 0.000 0.456 133 L N -0.077 121.104 121.223 -0.069 0.000 2.083 133 L HA -0.098 4.242 4.340 -0.000 0.000 0.209 133 L C 2.561 179.359 176.870 -0.119 0.000 1.083 133 L CA 1.077 55.869 54.840 -0.079 0.000 0.752 133 L CB -0.543 41.491 42.059 -0.042 0.000 0.899 133 L HN 0.091 nan 8.230 nan 0.000 0.433 134 A N 0.168 122.914 122.820 -0.122 0.000 1.898 134 A HA -0.106 4.214 4.320 -0.000 0.000 0.216 134 A C 2.240 179.697 177.584 -0.212 0.000 1.181 134 A CA 1.135 53.070 52.037 -0.170 0.000 0.620 134 A CB -0.567 18.316 19.000 -0.196 0.000 0.819 134 A HN 0.339 nan 8.150 nan 0.000 0.442 135 L N -0.898 120.216 121.223 -0.182 0.000 2.141 135 L HA -0.154 4.186 4.340 -0.000 0.000 0.209 135 L C 2.758 179.506 176.870 -0.203 0.000 1.094 135 L CA 1.545 56.287 54.840 -0.162 0.000 0.763 135 L CB -0.486 41.520 42.059 -0.087 0.000 0.908 135 L HN 0.500 nan 8.230 nan 0.000 0.437 136 R N 0.795 121.148 120.500 -0.247 0.000 2.083 136 R HA -0.198 4.142 4.340 -0.000 0.000 0.237 136 R C 2.032 177.891 176.300 -0.736 0.000 1.137 136 R CA 1.819 57.674 56.100 -0.409 0.000 0.951 136 R CB -0.120 29.975 30.300 -0.341 0.000 0.851 136 R HN 0.425 nan 8.270 nan 0.000 0.434 137 E N 0.525 120.412 120.200 -0.522 0.000 2.106 137 E HA -0.175 4.175 4.350 -0.000 0.000 0.192 137 E C 2.177 178.644 176.600 -0.222 0.000 0.984 137 E CA 1.206 57.364 56.400 -0.402 0.000 0.806 137 E CB -0.099 29.522 29.700 -0.131 0.000 0.750 137 E HN 0.388 nan 8.360 nan 0.000 0.458 138 L N 0.605 121.712 121.223 -0.193 0.000 2.083 138 L HA -0.181 4.159 4.340 -0.000 0.000 0.209 138 L C 2.754 179.588 176.870 -0.060 0.000 1.083 138 L CA 1.109 55.887 54.840 -0.102 0.000 0.752 138 L CB -0.341 41.651 42.059 -0.111 0.000 0.899 138 L HN 0.069 nan 8.230 nan 0.000 0.433 139 R N -0.821 119.607 120.500 -0.120 0.000 2.120 139 R HA -0.200 4.140 4.340 -0.000 0.000 0.234 139 R C 2.282 178.618 176.300 0.061 0.000 1.123 139 R CA 1.325 57.395 56.100 -0.050 0.000 0.975 139 R CB -0.160 30.087 30.300 -0.088 0.000 0.866 139 R HN 0.215 nan 8.270 nan 0.000 0.446 140 Y N -0.360 119.938 120.300 -0.004 0.000 2.333 140 Y HA -0.018 4.532 4.550 -0.001 0.000 0.290 140 Y C 1.943 177.843 175.900 -0.000 0.000 1.144 140 Y CA 0.685 58.783 58.100 -0.004 0.000 1.228 140 Y CB -0.376 38.079 38.460 -0.008 0.000 0.985 140 Y HN 0.187 nan 8.280 nan 0.000 0.542 141 A N -1.069 121.841 122.820 0.150 0.000 2.379 141 A HA 0.507 4.826 4.320 -0.000 0.000 0.236 141 A C 1.960 179.583 177.584 0.066 0.000 1.272 141 A CA 0.544 52.635 52.037 0.090 0.000 0.886 141 A CB -0.842 18.197 19.000 0.066 0.000 0.962 141 A HN 0.501 nan 8.150 nan 0.000 0.504 142 G N -0.434 108.407 108.800 0.068 0.000 2.162 142 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.260 142 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.260 142 G C 0.112 175.040 174.900 0.047 0.000 0.976 142 G CA 0.424 45.556 45.100 0.053 0.000 0.655 142 G HN 0.516 nan 8.290 nan 0.000 0.533 143 I N 0.655 121.252 120.570 0.046 0.000 2.301 143 I HA 0.281 4.451 4.170 -0.000 0.000 0.292 143 I C 1.127 177.277 176.117 0.056 0.000 1.046 143 I CA 0.012 61.346 61.300 0.056 0.000 1.282 143 I CB 1.308 39.347 38.000 0.064 0.000 1.409 143 I HN 0.138 nan 8.210 nan 0.000 0.484 144 Q N 3.279 123.117 119.800 0.063 0.000 2.127 144 Q HA 0.022 4.361 4.340 -0.000 0.000 0.222 144 Q C 0.107 176.156 176.000 0.082 0.000 0.794 144 Q CA -0.041 55.800 55.803 0.063 0.000 1.010 144 Q CB 0.724 29.487 28.738 0.042 0.000 1.170 144 Q HN 0.731 nan 8.270 nan 0.000 0.479 145 D N -0.459 119.997 120.400 0.093 0.000 2.342 145 D HA -0.020 4.620 4.640 -0.000 0.000 0.221 145 D C -0.180 176.175 176.300 0.092 0.000 1.101 145 D CA -0.353 53.693 54.000 0.077 0.000 0.837 145 D CB -0.274 40.552 40.800 0.043 0.000 0.938 145 D HN -0.024 nan 8.370 nan 0.000 0.508 146 F N 1.933 121.894 119.950 0.019 0.000 2.424 146 F HA 0.345 4.871 4.527 -0.000 0.000 0.356 146 F C 0.267 176.097 175.800 0.051 0.000 1.110 146 F CA -0.775 57.238 58.000 0.020 0.000 1.161 146 F CB 0.895 39.896 39.000 0.002 0.000 1.115 146 F HN -0.290 nan 8.300 nan 0.000 0.507 147 K N 5.274 125.700 120.400 0.044 0.000 2.270 147 K HA 0.728 5.047 4.320 -0.000 0.000 0.255 147 K C -1.911 174.871 176.600 0.304 0.000 0.936 147 K CA -0.709 55.710 56.287 0.221 0.000 0.809 147 K CB 1.683 34.349 32.500 0.277 0.000 1.131 147 K HN 0.490 nan 8.250 nan 0.000 0.427 148 V N 3.721 123.827 119.914 0.321 0.000 2.656 148 V HA 0.413 4.533 4.120 -0.000 0.000 0.307 148 V C -0.857 175.365 176.094 0.213 0.000 1.051 148 V CA -0.958 61.529 62.300 0.312 0.000 0.893 148 V CB 1.908 33.889 31.823 0.263 0.000 0.999 148 V HN 0.534 nan 8.190 nan 0.000 0.426 149 V N 4.865 124.915 119.914 0.225 0.000 2.409 149 V HA 0.550 4.670 4.120 -0.000 0.000 0.291 149 V C -0.383 175.769 176.094 0.096 0.000 1.020 149 V CA -0.578 61.783 62.300 0.102 0.000 0.848 149 V CB 1.949 33.803 31.823 0.052 0.000 0.990 149 V HN 0.639 nan 8.190 nan 0.000 0.430 150 V N 8.033 127.977 119.914 0.051 0.000 2.555 150 V HA 0.886 5.005 4.120 -0.000 0.000 0.302 150 V C -1.060 175.037 176.094 0.005 0.000 1.038 150 V CA -0.367 61.951 62.300 0.031 0.000 0.887 150 V CB 1.658 33.490 31.823 0.016 0.000 0.991 150 V HN 0.852 nan 8.190 nan 0.000 0.434 151 L N 3.648 124.863 121.223 -0.013 0.000 2.622 151 L HA 0.783 5.123 4.340 -0.000 0.000 0.258 151 L C -0.721 176.047 176.870 -0.170 0.000 0.996 151 L CA -0.457 54.358 54.840 -0.042 0.000 0.858 151 L CB 1.820 43.951 42.059 0.120 0.000 1.449 151 L HN 0.382 nan 8.230 nan 0.000 0.411 152 S N 0.394 115.856 115.700 -0.397 0.000 2.433 152 S HA 0.343 4.813 4.470 -0.000 0.000 0.310 152 S C 0.448 174.524 174.600 -0.875 0.000 1.097 152 S CA -0.335 57.306 58.200 -0.932 0.000 1.103 152 S CB 0.610 62.827 63.200 -1.638 0.000 0.992 152 S HN 0.832 nan 8.310 nan 0.000 0.469 153 Y N 1.933 121.907 120.300 -0.542 0.000 2.228 153 Y HA -0.250 4.300 4.550 -0.000 0.000 0.285 153 Y C 1.640 177.495 175.900 -0.075 0.000 1.178 153 Y CA 1.609 59.591 58.100 -0.197 0.000 1.202 153 Y CB -0.892 37.537 38.460 -0.050 0.000 0.974 153 Y HN 0.835 nan 8.280 nan 0.000 0.527 154 W N 1.021 121.905 121.300 -0.694 0.000 2.465 154 W HA 0.033 4.693 4.660 -0.001 0.000 0.268 154 W C 0.943 176.983 176.519 -0.799 0.000 1.242 154 W CA 0.642 57.433 57.345 -0.924 0.000 1.248 154 W CB -0.861 27.495 29.460 -1.841 0.000 1.118 154 W HN -0.043 nan 8.180 nan 0.000 0.587 155 D N 0.563 120.641 120.400 -0.537 0.000 2.378 155 D HA -0.110 4.530 4.640 -0.000 0.000 0.222 155 D C 0.880 177.059 176.300 -0.201 0.000 0.980 155 D CA 0.905 54.728 54.000 -0.294 0.000 0.907 155 D CB -0.508 40.081 40.800 -0.352 0.000 0.899 155 D HN 0.252 nan 8.370 nan 0.000 0.527 156 F N -0.085 119.821 119.950 -0.075 0.000 2.732 156 F HA 0.084 4.610 4.527 -0.001 0.000 0.303 156 F C 0.948 176.812 175.800 0.107 0.000 1.110 156 F CA 0.005 58.020 58.000 0.026 0.000 1.355 156 F CB 0.588 39.606 39.000 0.030 0.000 1.081 156 F HN -0.294 nan 8.300 nan 0.000 0.565 157 V N 0.734 120.817 119.914 0.281 0.000 2.205 157 V HA 0.357 4.477 4.120 -0.000 0.000 0.263 157 V C 0.618 176.890 176.094 0.296 0.000 1.138 157 V CA 0.162 62.667 62.300 0.343 0.000 1.059 157 V CB 0.023 32.173 31.823 0.546 0.000 1.232 157 V HN 0.257 nan 8.190 nan 0.000 0.469 158 K N 1.043 121.542 120.400 0.165 0.000 2.450 158 K HA 0.198 4.518 4.320 -0.000 0.000 0.206 158 K C 0.567 177.193 176.600 0.044 0.000 1.148 158 K CA 0.168 56.512 56.287 0.094 0.000 1.014 158 K CB 0.230 32.778 32.500 0.079 0.000 0.966 158 K HN 0.544 nan 8.250 nan 0.000 0.566 159 D N 1.466 121.903 120.400 0.061 0.000 2.451 159 D HA 0.068 4.708 4.640 -0.000 0.000 0.254 159 D C -1.688 174.632 176.300 0.033 0.000 1.204 159 D CA -1.962 52.066 54.000 0.047 0.000 0.896 159 D CB 1.536 42.373 40.800 0.061 0.000 1.136 159 D HN 0.038 nan 8.370 nan 0.000 0.499 160 P HA -0.225 nan 4.420 nan 0.000 0.216 160 P C 0.936 178.254 177.300 0.030 0.000 1.154 160 P CA 2.226 65.336 63.100 0.017 0.000 0.865 160 P CB 0.112 31.823 31.700 0.018 0.000 0.789 161 A N -1.028 121.813 122.820 0.035 0.000 1.933 161 A HA -0.154 4.165 4.320 -0.000 0.000 0.218 161 A C 2.316 179.932 177.584 0.052 0.000 1.175 161 A CA 1.811 53.872 52.037 0.040 0.000 0.628 161 A CB -1.602 17.420 19.000 0.036 0.000 0.814 161 A HN 0.046 nan 8.150 nan 0.000 0.444 162 V N 0.460 120.411 119.914 0.061 0.000 2.307 162 V HA -0.209 3.910 4.120 -0.000 0.000 0.245 162 V C 2.433 178.588 176.094 0.101 0.000 1.045 162 V CA 1.588 63.938 62.300 0.083 0.000 1.024 162 V CB -0.636 31.250 31.823 0.106 0.000 0.651 162 V HN 0.493 nan 8.190 nan 0.000 0.449 163 I N 0.194 120.810 120.570 0.077 0.000 2.208 163 I HA -0.313 3.857 4.170 -0.000 0.000 0.245 163 I C 2.581 178.797 176.117 0.164 0.000 1.097 163 I CA 1.916 63.269 61.300 0.087 0.000 1.363 163 I CB -1.198 36.739 38.000 -0.105 0.000 1.051 163 I HN 0.504 nan 8.210 nan 0.000 0.413 164 Q N 0.585 120.444 119.800 0.099 0.000 2.096 164 Q HA -0.281 4.058 4.340 -0.000 0.000 0.204 164 Q C 2.307 178.363 176.000 0.094 0.000 0.982 164 Q CA 2.031 57.891 55.803 0.095 0.000 0.850 164 Q CB -0.100 28.674 28.738 0.060 0.000 0.901 164 Q HN 0.539 nan 8.270 nan 0.000 0.422 165 Q N -0.249 119.596 119.800 0.075 0.000 2.119 165 Q HA -0.115 4.225 4.340 -0.000 0.000 0.201 165 Q C 2.098 178.115 176.000 0.028 0.000 0.972 165 Q CA 1.048 56.880 55.803 0.048 0.000 0.847 165 Q CB 0.068 28.830 28.738 0.040 0.000 0.903 165 Q HN 0.473 nan 8.270 nan 0.000 0.433 166 L N -0.828 120.421 121.223 0.043 0.000 2.179 166 L HA -0.074 4.266 4.340 -0.000 0.000 0.208 166 L C 0.255 176.953 176.870 -0.287 0.000 1.096 166 L CA 0.634 55.415 54.840 -0.098 0.000 0.779 166 L CB 0.158 42.194 42.059 -0.038 0.000 0.922 166 L HN 0.191 nan 8.230 nan 0.000 0.443 167 Y N -0.486 119.854 120.300 0.066 0.000 2.748 167 Y HA 0.266 4.816 4.550 -0.000 0.000 0.359 167 Y C -1.655 174.273 175.900 0.047 0.000 1.030 167 Y CA -2.337 55.805 58.100 0.071 0.000 1.169 167 Y CB 0.174 38.701 38.460 0.112 0.000 1.127 167 Y HN -0.063 nan 8.280 nan 0.000 0.644 168 P HA -0.090 nan 4.420 nan 0.000 0.236 168 P C 0.348 177.697 177.300 0.082 0.000 1.172 168 P CA 1.125 64.274 63.100 0.083 0.000 0.759 168 P CB 0.566 32.292 31.700 0.042 0.000 0.843 169 E N -0.560 119.709 120.200 0.115 0.000 2.434 169 E HA 0.369 4.718 4.350 -0.000 0.000 0.207 169 E C 0.731 177.381 176.600 0.083 0.000 0.929 169 E CA 0.512 56.962 56.400 0.083 0.000 1.001 169 E CB 0.521 30.265 29.700 0.073 0.000 1.016 169 E HN 0.213 nan 8.360 nan 0.000 0.502 170 G N 0.692 109.574 108.800 0.136 0.000 2.760 170 G HA2 -0.027 3.933 3.960 -0.000 0.000 0.540 170 G HA3 -0.027 3.933 3.960 -0.000 0.000 0.540 170 G C -1.303 173.598 174.900 0.002 0.000 1.476 170 G CA -1.001 44.142 45.100 0.072 0.000 0.949 170 G HN 0.040 nan 8.290 nan 0.000 0.633 171 F N 2.862 122.632 119.950 -0.300 0.000 2.443 171 F HA 0.665 5.192 4.527 -0.000 0.000 0.353 171 F C 1.024 176.551 175.800 -0.455 0.000 1.101 171 F CA -1.074 56.526 58.000 -0.668 0.000 1.226 171 F CB 0.848 39.451 39.000 -0.662 0.000 1.140 171 F HN 0.342 nan 8.300 nan 0.000 0.557 172 L N 5.616 126.162 121.223 -1.129 0.000 3.218 172 L HA 0.421 4.760 4.340 -0.000 0.000 0.279 172 L C 0.407 176.660 176.870 -1.028 0.000 1.287 172 L CA -0.065 54.287 54.840 -0.813 0.000 1.024 172 L CB -0.434 41.355 42.059 -0.450 0.000 1.409 172 L HN 0.971 nan 8.230 nan 0.000 0.580 173 G N -0.804 106.854 108.800 -1.903 0.000 2.712 173 G HA2 -0.239 3.720 3.960 -0.000 0.000 0.686 173 G HA3 -0.239 3.720 3.960 -0.000 0.000 0.686 173 G C -0.346 173.935 174.900 -1.031 0.000 1.321 173 G CA -0.411 43.910 45.100 -1.298 0.000 0.813 173 G HN 0.348 nan 8.290 nan 0.000 0.599 174 W N 0.293 121.443 121.300 -0.250 0.000 2.678 174 W HA 0.073 4.732 4.660 -0.001 0.000 0.256 174 W C 2.401 178.733 176.519 -0.312 0.000 1.280 174 W CA 0.741 57.949 57.345 -0.228 0.000 1.345 174 W CB 0.081 29.428 29.460 -0.188 0.000 1.118 174 W HN 0.827 nan 8.180 nan 0.000 0.629 175 D N 1.631 121.970 120.400 -0.102 0.000 2.087 175 D HA -0.263 4.377 4.640 -0.000 0.000 0.192 175 D C 1.701 177.887 176.300 -0.189 0.000 0.993 175 D CA 1.891 55.749 54.000 -0.237 0.000 0.828 175 D CB -1.449 39.245 40.800 -0.177 0.000 0.968 175 D HN 0.390 nan 8.370 nan 0.000 0.448 176 I N -2.610 117.883 120.570 -0.129 0.000 3.646 176 I HA 0.121 4.291 4.170 -0.000 0.000 0.301 176 I C 0.438 176.556 176.117 0.002 0.000 1.276 176 I CA 0.234 61.509 61.300 -0.041 0.000 1.254 176 I CB -0.258 37.712 38.000 -0.051 0.000 1.020 176 I HN -0.287 nan 8.210 nan 0.000 0.473 177 E N 2.309 122.504 120.200 -0.009 0.000 2.452 177 E HA 0.045 4.395 4.350 -0.000 0.000 0.293 177 E C -0.749 175.936 176.600 0.141 0.000 1.535 177 E CA 0.052 56.518 56.400 0.111 0.000 1.816 177 E CB -0.529 29.298 29.700 0.212 0.000 1.494 177 E HN 0.533 nan 8.360 nan 0.000 0.464 178 H N -0.732 118.358 119.070 0.033 0.000 2.638 178 H HA 0.376 4.932 4.556 -0.000 0.000 0.303 178 H C 1.041 176.422 175.328 0.088 0.000 1.034 178 H CA 0.435 56.495 56.048 0.019 0.000 1.225 178 H CB 0.651 30.361 29.762 -0.086 0.000 1.394 178 H HN 0.347 nan 8.280 nan 0.000 0.477 179 G N 3.266 111.949 108.800 -0.195 0.000 2.153 179 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.252 179 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.252 179 G C 0.646 175.651 174.900 0.175 0.000 0.994 179 G CA 0.489 45.583 45.100 -0.011 0.000 0.698 179 G HN 1.033 nan 8.290 nan 0.000 0.521 180 G N -1.290 107.616 108.800 0.176 0.000 2.695 180 G HA2 0.544 4.503 3.960 -0.000 0.000 0.213 180 G HA3 0.544 4.503 3.960 -0.000 0.000 0.213 180 G C 1.304 176.331 174.900 0.212 0.000 1.406 180 G CA 0.506 45.707 45.100 0.168 0.000 1.049 180 G HN 0.650 nan 8.290 nan 0.000 0.573 181 V N -0.324 119.719 119.914 0.214 0.000 2.287 181 V HA -0.162 3.958 4.120 -0.000 0.000 0.248 181 V C 2.306 178.551 176.094 0.252 0.000 1.053 181 V CA 2.259 64.665 62.300 0.177 0.000 1.027 181 V CB -0.834 31.057 31.823 0.114 0.000 0.646 181 V HN 0.519 nan 8.190 nan 0.000 0.447 182 F N 1.029 121.154 119.950 0.293 0.000 2.026 182 F HA -0.207 4.320 4.527 -0.000 0.000 0.296 182 F C 2.539 178.518 175.800 0.299 0.000 1.133 182 F CA 2.357 60.576 58.000 0.365 0.000 1.188 182 F CB -0.232 39.123 39.000 0.592 0.000 0.968 182 F HN 0.156 nan 8.300 nan 0.000 0.476 183 E N -0.765 119.714 120.200 0.464 0.000 2.072 183 E HA -0.169 4.180 4.350 -0.000 0.000 0.191 183 E C 2.086 178.779 176.600 0.155 0.000 0.985 183 E CA 1.741 58.325 56.400 0.307 0.000 0.801 183 E CB -0.319 29.608 29.700 0.378 0.000 0.750 183 E HN 0.410 nan 8.360 nan 0.000 0.452 184 T N 0.506 115.169 114.554 0.182 0.000 2.788 184 T HA -0.107 4.243 4.350 -0.000 0.000 0.268 184 T C 2.119 176.864 174.700 0.075 0.000 1.044 184 T CA 1.195 63.389 62.100 0.157 0.000 1.139 184 T CB -0.119 68.893 68.868 0.241 0.000 0.867 184 T HN 0.026 nan 8.240 nan 0.000 0.454 185 S N 1.199 116.919 115.700 0.034 0.000 2.368 185 S HA 0.077 4.547 4.470 -0.000 0.000 0.224 185 S C 2.017 176.583 174.600 -0.057 0.000 1.029 185 S CA 0.722 58.908 58.200 -0.023 0.000 0.988 185 S CB -0.433 62.734 63.200 -0.054 0.000 0.838 185 S HN 0.334 nan 8.310 nan 0.000 0.462 186 L N 0.894 122.059 121.223 -0.097 0.000 2.046 186 L HA -0.122 4.218 4.340 -0.000 0.000 0.208 186 L C 2.542 179.382 176.870 -0.050 0.000 1.077 186 L CA 0.968 55.745 54.840 -0.107 0.000 0.747 186 L CB -0.378 41.599 42.059 -0.136 0.000 0.896 186 L HN 0.340 nan 8.230 nan 0.000 0.432 187 M N -0.812 118.793 119.600 0.008 0.000 2.175 187 M HA -0.186 4.294 4.480 -0.000 0.000 0.264 187 M C 2.321 178.633 176.300 0.020 0.000 1.063 187 M CA 1.648 56.981 55.300 0.055 0.000 1.119 187 M CB -0.850 31.791 32.600 0.069 0.000 1.377 187 M HN 0.266 nan 8.290 nan 0.000 0.415 188 L N -0.447 120.780 121.223 0.007 0.000 2.191 188 L HA -0.157 4.182 4.340 -0.000 0.000 0.212 188 L C 2.567 179.412 176.870 -0.043 0.000 1.103 188 L CA 0.998 55.836 54.840 -0.003 0.000 0.769 188 L CB -0.692 41.369 42.059 0.002 0.000 0.908 188 L HN 0.256 nan 8.230 nan 0.000 0.438 189 A N -0.655 122.122 122.820 -0.072 0.000 1.975 189 A HA 0.039 4.358 4.320 -0.000 0.000 0.215 189 A C 2.114 179.591 177.584 -0.177 0.000 1.170 189 A CA 0.801 52.776 52.037 -0.103 0.000 0.656 189 A CB -0.119 18.822 19.000 -0.098 0.000 0.821 189 A HN 0.334 nan 8.150 nan 0.000 0.449 190 L N -2.955 118.111 121.223 -0.262 0.000 2.286 190 L HA 0.147 4.487 4.340 -0.000 0.000 0.203 190 L C 0.060 176.417 176.870 -0.856 0.000 1.068 190 L CA 0.558 55.040 54.840 -0.596 0.000 0.811 190 L CB 0.210 41.835 42.059 -0.722 0.000 0.989 190 L HN 0.411 nan 8.230 nan 0.000 0.467 191 Y N -0.633 119.648 120.300 -0.031 0.000 2.490 191 Y HA 0.261 4.811 4.550 -0.000 0.000 0.346 191 Y C -1.756 174.129 175.900 -0.024 0.000 1.023 191 Y CA -2.408 55.674 58.100 -0.030 0.000 1.142 191 Y CB -0.172 38.265 38.460 -0.039 0.000 1.126 191 Y HN -0.073 nan 8.280 nan 0.000 0.647 192 P HA -0.194 nan 4.420 nan 0.000 0.217 192 P C 0.532 177.863 177.300 0.051 0.000 1.148 192 P CA 1.627 64.751 63.100 0.039 0.000 0.828 192 P CB 0.601 32.306 31.700 0.010 0.000 0.783 193 D N -0.330 120.106 120.400 0.060 0.000 2.310 193 D HA -0.035 4.605 4.640 -0.000 0.000 0.212 193 D C 1.707 178.030 176.300 0.038 0.000 0.965 193 D CA 0.723 54.750 54.000 0.045 0.000 0.879 193 D CB -0.426 40.399 40.800 0.043 0.000 0.921 193 D HN 0.300 nan 8.370 nan 0.000 0.510 194 L N -0.038 121.214 121.223 0.049 0.000 2.628 194 L HA 0.164 4.504 4.340 -0.000 0.000 0.229 194 L C -0.099 176.774 176.870 0.005 0.000 1.137 194 L CA -0.071 54.778 54.840 0.014 0.000 0.909 194 L CB 0.608 42.664 42.059 -0.005 0.000 1.137 194 L HN -0.244 nan 8.230 nan 0.000 0.470 195 V N -0.817 119.115 119.914 0.031 0.000 2.656 195 V HA 0.367 4.486 4.120 -0.000 0.000 0.307 195 V C -1.064 175.071 176.094 0.068 0.000 1.051 195 V CA -0.630 61.697 62.300 0.045 0.000 0.893 195 V CB 2.668 34.533 31.823 0.071 0.000 0.999 195 V HN -0.072 nan 8.190 nan 0.000 0.426 196 D N 3.404 123.866 120.400 0.102 0.000 2.378 196 D HA 0.335 4.975 4.640 -0.000 0.000 0.265 196 D C 0.843 177.225 176.300 0.137 0.000 1.229 196 D CA -0.336 53.723 54.000 0.099 0.000 0.914 196 D CB 1.351 42.201 40.800 0.083 0.000 1.140 196 D HN 0.407 nan 8.370 nan 0.000 0.516 197 L N 1.546 122.831 121.223 0.104 0.000 2.187 197 L HA -0.152 4.187 4.340 -0.000 0.000 0.213 197 L C 1.228 178.120 176.870 0.036 0.000 1.100 197 L CA 0.964 55.842 54.840 0.064 0.000 0.765 197 L CB 0.047 42.123 42.059 0.028 0.000 0.904 197 L HN 0.336 nan 8.230 nan 0.000 0.437 198 D N -0.030 120.398 120.400 0.047 0.000 2.309 198 D HA -0.144 4.496 4.640 -0.000 0.000 0.212 198 D C 2.003 178.336 176.300 0.055 0.000 0.968 198 D CA 0.957 54.980 54.000 0.038 0.000 0.882 198 D CB -0.014 40.808 40.800 0.037 0.000 0.918 198 D HN 0.372 nan 8.370 nan 0.000 0.503 199 R N 0.124 120.681 120.500 0.094 0.000 2.317 199 R HA 0.120 4.460 4.340 -0.000 0.000 0.208 199 R C 0.370 176.750 176.300 0.133 0.000 0.914 199 R CA -0.134 56.048 56.100 0.137 0.000 1.060 199 R CB 0.661 31.071 30.300 0.184 0.000 1.015 199 R HN -0.036 nan 8.270 nan 0.000 0.498 200 V N 2.093 122.021 119.914 0.023 0.000 2.599 200 V HA -0.037 4.082 4.120 -0.000 0.000 0.300 200 V C 0.460 176.510 176.094 -0.074 0.000 1.034 200 V CA 0.311 62.528 62.300 -0.139 0.000 1.115 200 V CB 1.379 33.016 31.823 -0.310 0.000 0.934 200 V HN -0.077 nan 8.190 nan 0.000 0.485 201 V N 4.403 124.269 119.914 -0.080 0.000 2.348 201 V HA 0.153 4.273 4.120 -0.000 0.000 0.270 201 V C 0.415 176.458 176.094 -0.084 0.000 1.037 201 V CA -0.354 61.928 62.300 -0.029 0.000 0.872 201 V CB 1.285 33.105 31.823 -0.005 0.000 1.002 201 V HN 0.953 nan 8.190 nan 0.000 0.464 202 D N 4.341 124.687 120.400 -0.090 0.000 2.688 202 D HA 0.112 4.752 4.640 -0.000 0.000 0.228 202 D C 0.466 176.693 176.300 -0.122 0.000 1.116 202 D CA -0.194 53.715 54.000 -0.152 0.000 1.023 202 D CB -0.279 40.463 40.800 -0.097 0.000 1.100 202 D HN 0.799 nan 8.370 nan 0.000 0.487 203 H N -0.279 118.762 119.070 -0.049 0.000 2.495 203 H HA 0.614 5.170 4.556 -0.000 0.000 0.350 203 H C -2.313 172.986 175.328 -0.048 0.000 1.202 203 H CA -2.054 53.968 56.048 -0.045 0.000 1.322 203 H CB -0.268 29.466 29.762 -0.046 0.000 1.544 203 H HN 0.003 nan 8.280 nan 0.000 0.565 204 P HA 0.183 nan 4.420 nan 0.000 0.274 204 P C -2.596 174.778 177.300 0.123 0.000 1.237 204 P CA -1.452 61.678 63.100 0.051 0.000 0.793 204 P CB 0.057 31.767 31.700 0.016 0.000 0.977 205 P HA 0.020 nan 4.420 nan 0.000 0.264 205 P C -0.190 177.087 177.300 -0.039 0.000 1.183 205 P CA 0.528 63.630 63.100 0.003 0.000 0.763 205 P CB 0.025 31.690 31.700 -0.058 0.000 0.807 206 A N 3.264 126.053 122.820 -0.052 0.000 2.462 206 A HA 0.498 4.817 4.320 -0.000 0.000 0.243 206 A C 0.521 177.867 177.584 -0.398 0.000 1.076 206 A CA 0.349 52.224 52.037 -0.269 0.000 0.773 206 A CB -0.325 18.534 19.000 -0.235 0.000 1.010 206 A HN 0.595 nan 8.150 nan 0.000 0.493 207 T N -0.611 113.560 114.554 -0.640 0.000 2.900 207 T HA 0.792 5.142 4.350 -0.000 0.000 0.295 207 T C -0.726 173.508 174.700 -0.777 0.000 1.044 207 T CA -0.528 61.279 62.100 -0.488 0.000 0.995 207 T CB 0.982 69.698 68.868 -0.253 0.000 1.072 207 T HN 0.414 nan 8.240 nan 0.000 0.473 208 F N 0.821 120.694 119.950 -0.129 0.000 2.613 208 F HA 0.703 5.230 4.527 -0.001 0.000 0.314 208 F C -2.077 173.595 175.800 -0.213 0.000 1.075 208 F CA -1.999 55.895 58.000 -0.177 0.000 0.945 208 F CB 1.041 39.927 39.000 -0.190 0.000 1.310 208 F HN 0.529 nan 8.300 nan 0.000 0.467 209 P HA 0.211 nan 4.420 nan 0.000 0.275 209 P C -2.457 174.678 177.300 -0.275 0.000 1.266 209 P CA -1.272 61.663 63.100 -0.275 0.000 0.793 209 P CB 0.352 31.692 31.700 -0.601 0.000 1.074 210 P HA 0.075 nan 4.420 nan 0.000 0.254 210 P C -0.909 176.449 177.300 0.096 0.000 1.631 210 P CA 0.294 63.394 63.100 0.001 0.000 0.861 210 P CB -0.877 30.868 31.700 0.075 0.000 1.663 211 Y N -3.138 117.165 120.300 0.004 0.000 2.677 211 Y HA 0.621 5.173 4.550 0.002 0.000 0.334 211 Y C -1.304 174.567 175.900 -0.047 0.000 1.196 211 Y CA -1.511 56.584 58.100 -0.008 0.000 1.059 211 Y CB 0.389 38.849 38.460 0.001 0.000 1.315 211 Y HN -0.288 nan 8.280 nan 0.000 0.455 212 D N 0.879 121.372 120.400 0.155 0.000 2.340 212 D HA 0.636 5.276 4.640 -0.000 0.000 0.240 212 D C -1.242 175.034 176.300 -0.040 0.000 1.001 212 D CA -0.499 53.461 54.000 -0.067 0.000 0.888 212 D CB 3.106 43.814 40.800 -0.154 0.000 1.310 212 D HN 0.434 nan 8.370 nan 0.000 0.474 213 V N 1.851 121.589 119.914 -0.293 0.000 2.656 213 V HA 0.491 4.610 4.120 -0.000 0.000 0.307 213 V C -0.980 174.805 176.094 -0.515 0.000 1.051 213 V CA -0.675 61.501 62.300 -0.208 0.000 0.893 213 V CB 1.477 33.278 31.823 -0.037 0.000 0.999 213 V HN 0.378 nan 8.190 nan 0.000 0.426 214 F N 2.880 122.858 119.950 0.047 0.000 2.556 214 F HA 0.682 5.207 4.527 -0.002 0.000 0.314 214 F C -1.836 173.977 175.800 0.021 0.000 1.106 214 F CA -2.096 55.923 58.000 0.031 0.000 0.911 214 F CB 1.187 40.212 39.000 0.041 0.000 1.190 214 F HN 0.357 nan 8.300 nan 0.000 0.448 215 P HA 0.115 nan 4.420 nan 0.000 0.267 215 P C -0.666 176.663 177.300 0.048 0.000 1.200 215 P CA -0.381 62.818 63.100 0.164 0.000 0.772 215 P CB 0.634 32.382 31.700 0.079 0.000 0.855 216 V N 2.297 122.235 119.914 0.040 0.000 2.617 216 V HA -0.030 4.090 4.120 -0.000 0.000 0.304 216 V C 0.063 176.032 176.094 -0.208 0.000 1.040 216 V CA 0.083 62.304 62.300 -0.131 0.000 1.149 216 V CB 0.271 32.059 31.823 -0.058 0.000 0.914 216 V HN 0.561 nan 8.190 nan 0.000 0.487 217 D N 8.078 128.357 120.400 -0.202 0.000 2.380 217 D HA 0.380 5.020 4.640 -0.000 0.000 0.230 217 D C -1.581 174.577 176.300 -0.237 0.000 1.154 217 D CA -2.231 51.660 54.000 -0.181 0.000 0.859 217 D CB 1.811 42.553 40.800 -0.097 0.000 1.045 217 D HN 0.344 nan 8.370 nan 0.000 0.495 218 P HA -0.171 nan 4.420 nan 0.000 0.217 218 P C 0.979 178.232 177.300 -0.078 0.000 1.148 218 P CA 1.463 64.369 63.100 -0.323 0.000 0.834 218 P CB 0.211 31.750 31.700 -0.270 0.000 0.783 219 A N -0.146 122.631 122.820 -0.072 0.000 2.070 219 A HA -0.175 4.144 4.320 -0.000 0.000 0.220 219 A C 1.920 179.491 177.584 -0.022 0.000 1.159 219 A CA 1.145 53.161 52.037 -0.036 0.000 0.656 219 A CB -0.859 18.118 19.000 -0.039 0.000 0.800 219 A HN 0.190 nan 8.150 nan 0.000 0.453 220 R N -0.415 120.082 120.500 -0.006 0.000 2.320 220 R HA 0.086 4.426 4.340 -0.000 0.000 0.211 220 R C -0.481 175.881 176.300 0.102 0.000 0.931 220 R CA 0.361 56.478 56.100 0.028 0.000 1.071 220 R CB -0.120 30.222 30.300 0.070 0.000 1.025 220 R HN 0.273 nan 8.270 nan 0.000 0.495 221 T N 2.116 116.741 114.554 0.119 0.000 2.841 221 T HA 0.314 4.663 4.350 -0.000 0.000 0.283 221 T C -2.570 172.176 174.700 0.077 0.000 1.000 221 T CA -1.712 60.502 62.100 0.190 0.000 0.977 221 T CB 2.389 71.492 68.868 0.392 0.000 0.979 221 T HN -0.179 nan 8.240 nan 0.000 0.446 222 P HA 0.148 nan 4.420 nan 0.000 0.265 222 P C 0.617 177.901 177.300 -0.026 0.000 1.193 222 P CA -0.074 62.897 63.100 -0.215 0.000 0.765 222 P CB 0.407 31.698 31.700 -0.681 0.000 0.823 223 A N 6.397 129.214 122.820 -0.006 0.000 1.940 223 A HA -0.193 4.127 4.320 -0.000 0.000 0.221 223 A C -0.356 177.345 177.584 0.194 0.000 1.190 223 A CA 1.999 54.100 52.037 0.106 0.000 0.647 223 A CB -2.453 16.593 19.000 0.077 0.000 0.821 223 A HN 0.524 nan 8.150 nan 0.000 0.457 224 P HA 0.102 nan 4.420 nan 0.000 0.223 224 P C 1.103 178.445 177.300 0.069 0.000 1.151 224 P CA 1.653 64.682 63.100 -0.119 0.000 0.787 224 P CB -0.031 31.489 31.700 -0.300 0.000 0.788 225 G N -1.955 106.896 108.800 0.086 0.000 2.213 225 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.226 225 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.226 225 G C 0.440 175.299 174.900 -0.068 0.000 0.992 225 G CA 0.216 45.188 45.100 -0.214 0.000 0.632 225 G HN 0.517 nan 8.290 nan 0.000 0.511 226 T N -0.389 114.199 114.554 0.056 0.000 2.904 226 T HA 0.688 5.037 4.350 -0.000 0.000 0.290 226 T C 1.416 176.250 174.700 0.223 0.000 1.018 226 T CA -0.210 61.989 62.100 0.165 0.000 1.075 226 T CB 1.783 70.795 68.868 0.239 0.000 0.986 226 T HN 0.264 nan 8.240 nan 0.000 0.523 227 L N 0.922 122.287 121.223 0.237 0.000 2.616 227 L HA 0.262 4.602 4.340 -0.000 0.000 0.229 227 L C 0.861 177.879 176.870 0.248 0.000 1.110 227 L CA -0.194 54.776 54.840 0.216 0.000 0.884 227 L CB -0.088 42.078 42.059 0.179 0.000 1.115 227 L HN 0.961 nan 8.230 nan 0.000 0.481 228 S N -2.476 113.357 115.700 0.222 0.000 2.552 228 S HA 0.301 4.770 4.470 -0.000 0.000 0.272 228 S C -0.672 173.836 174.600 -0.153 0.000 1.150 228 S CA -0.699 57.523 58.200 0.037 0.000 0.849 228 S CB 1.899 65.114 63.200 0.025 0.000 1.113 228 S HN -0.065 nan 8.310 nan 0.000 0.458 229 S N 0.421 115.928 115.700 -0.323 0.000 2.548 229 S HA 0.563 5.033 4.470 -0.000 0.000 0.277 229 S C 0.824 175.329 174.600 -0.158 0.000 1.315 229 S CA -0.065 57.937 58.200 -0.329 0.000 1.050 229 S CB 0.486 63.481 63.200 -0.342 0.000 0.918 229 S HN 1.493 nan 8.310 nan 0.000 0.497 230 A N 4.689 127.394 122.820 -0.191 0.000 2.460 230 A HA 0.267 4.586 4.320 -0.000 0.000 0.258 230 A C 1.711 179.212 177.584 -0.137 0.000 1.300 230 A CA -0.196 51.767 52.037 -0.122 0.000 0.913 230 A CB -0.292 18.636 19.000 -0.120 0.000 1.031 230 A HN 0.947 nan 8.150 nan 0.000 0.512 231 K N 0.528 120.841 120.400 -0.145 0.000 2.113 231 K HA -0.184 4.135 4.320 -0.000 0.000 0.208 231 K C 1.597 178.156 176.600 -0.069 0.000 1.047 231 K CA 2.011 58.233 56.287 -0.109 0.000 0.928 231 K CB -0.142 32.299 32.500 -0.098 0.000 0.716 231 K HN 0.548 nan 8.250 nan 0.000 0.446 232 T N -1.974 112.546 114.554 -0.057 0.000 3.188 232 T HA 0.376 4.726 4.350 -0.000 0.000 0.250 232 T C 0.380 175.050 174.700 -0.050 0.000 1.077 232 T CA -0.114 61.958 62.100 -0.047 0.000 0.967 232 T CB 0.224 69.066 68.868 -0.043 0.000 1.006 232 T HN 0.244 nan 8.240 nan 0.000 0.552 233 A N 1.799 124.594 122.820 -0.041 0.000 2.466 233 A HA 0.597 4.916 4.320 -0.000 0.000 0.238 233 A C 0.656 178.224 177.584 -0.026 0.000 1.074 233 A CA -0.147 51.874 52.037 -0.028 0.000 0.774 233 A CB 0.070 19.075 19.000 0.008 0.000 1.015 233 A HN 1.024 nan 8.150 nan 0.000 0.498 234 S N 0.510 116.191 115.700 -0.031 0.000 2.570 234 S HA 0.492 4.961 4.470 -0.000 0.000 0.270 234 S C 0.527 175.108 174.600 -0.030 0.000 1.149 234 S CA -0.229 57.955 58.200 -0.027 0.000 0.837 234 S CB 1.318 64.498 63.200 -0.033 0.000 1.124 234 S HN 0.922 nan 8.310 nan 0.000 0.465 235 R N 0.692 121.176 120.500 -0.027 0.000 2.091 235 R HA -0.122 4.217 4.340 -0.000 0.000 0.238 235 R C 1.337 177.614 176.300 -0.039 0.000 1.136 235 R CA 2.255 58.335 56.100 -0.034 0.000 0.959 235 R CB -0.532 29.750 30.300 -0.030 0.000 0.856 235 R HN 0.774 nan 8.270 nan 0.000 0.437 236 E N 0.604 120.784 120.200 -0.033 0.000 2.085 236 E HA -0.161 4.189 4.350 -0.000 0.000 0.194 236 E C 1.890 178.470 176.600 -0.033 0.000 0.994 236 E CA 1.624 58.006 56.400 -0.030 0.000 0.801 236 E CB 0.011 29.696 29.700 -0.024 0.000 0.743 236 E HN 0.355 nan 8.360 nan 0.000 0.453 237 K N -0.408 119.967 120.400 -0.042 0.000 2.097 237 K HA -0.075 4.245 4.320 -0.000 0.000 0.206 237 K C 2.181 178.750 176.600 -0.052 0.000 1.049 237 K CA 1.166 57.423 56.287 -0.050 0.000 0.933 237 K CB -0.349 32.104 32.500 -0.078 0.000 0.717 237 K HN 0.239 nan 8.250 nan 0.000 0.442 238 G N 1.533 110.295 108.800 -0.064 0.000 2.402 238 G HA2 -0.255 3.704 3.960 -0.000 0.000 0.216 238 G HA3 -0.255 3.704 3.960 -0.000 0.000 0.216 238 G C 1.145 176.004 174.900 -0.069 0.000 1.162 238 G CA 0.651 45.699 45.100 -0.085 0.000 0.777 238 G HN 0.329 nan 8.290 nan 0.000 0.539 239 E N -0.194 119.974 120.200 -0.052 0.000 2.110 239 E HA -0.113 4.237 4.350 -0.000 0.000 0.193 239 E C 2.363 178.951 176.600 -0.021 0.000 0.988 239 E CA 0.781 57.156 56.400 -0.042 0.000 0.804 239 E CB -0.168 29.511 29.700 -0.036 0.000 0.745 239 E HN 0.362 nan 8.360 nan 0.000 0.458 240 L N 1.199 122.417 121.223 -0.009 0.000 2.027 240 L HA -0.123 4.216 4.340 -0.000 0.000 0.206 240 L C 2.091 178.987 176.870 0.043 0.000 1.074 240 L CA 1.474 56.325 54.840 0.018 0.000 0.745 240 L CB -0.297 41.777 42.059 0.025 0.000 0.898 240 L HN 0.085 nan 8.230 nan 0.000 0.433 241 I N -0.959 119.633 120.570 0.038 0.000 2.151 241 I HA -0.320 3.850 4.170 -0.000 0.000 0.243 241 I C 2.402 178.562 176.117 0.072 0.000 1.080 241 I CA 1.339 62.687 61.300 0.081 0.000 1.339 241 I CB -0.458 37.514 38.000 -0.048 0.000 1.039 241 I HN 0.334 nan 8.210 nan 0.000 0.409 242 L N 0.670 121.895 121.223 0.004 0.000 2.012 242 L HA -0.217 4.123 4.340 -0.000 0.000 0.210 242 L C 2.503 179.378 176.870 0.008 0.000 1.073 242 L CA 1.936 56.770 54.840 -0.010 0.000 0.748 242 L CB -0.746 41.282 42.059 -0.051 0.000 0.891 242 L HN 0.163 nan 8.230 nan 0.000 0.431 243 E N -0.595 119.613 120.200 0.013 0.000 2.051 243 E HA -0.168 4.181 4.350 -0.000 0.000 0.192 243 E C 2.302 178.928 176.600 0.042 0.000 0.991 243 E CA 1.610 58.021 56.400 0.018 0.000 0.799 243 E CB -0.555 29.155 29.700 0.017 0.000 0.748 243 E HN 0.404 nan 8.360 nan 0.000 0.449 244 V N 0.781 120.741 119.914 0.076 0.000 2.295 244 V HA -0.293 3.827 4.120 -0.000 0.000 0.246 244 V C 2.632 178.804 176.094 0.130 0.000 1.049 244 V CA 1.681 64.048 62.300 0.113 0.000 1.024 244 V CB -0.637 31.279 31.823 0.154 0.000 0.648 244 V HN 0.299 nan 8.190 nan 0.000 0.447 245 C N -0.579 118.806 119.300 0.142 0.000 2.432 245 C HA -0.114 4.345 4.460 -0.000 0.000 0.277 245 C C 2.771 177.742 174.990 -0.031 0.000 1.249 245 C CA 0.946 60.035 59.018 0.118 0.000 1.725 245 C CB -0.856 26.993 27.740 0.181 0.000 2.028 245 C HN 0.439 nan 8.230 nan 0.000 0.477 246 V N 0.584 120.482 119.914 -0.027 0.000 2.287 246 V HA -0.264 3.855 4.120 -0.000 0.000 0.248 246 V C 2.526 178.583 176.094 -0.063 0.000 1.053 246 V CA 2.361 64.621 62.300 -0.067 0.000 1.027 246 V CB -0.866 30.928 31.823 -0.048 0.000 0.646 246 V HN 0.525 nan 8.190 nan 0.000 0.447 247 Q N 0.779 120.569 119.800 -0.017 0.000 2.050 247 Q HA -0.106 4.233 4.340 -0.000 0.000 0.202 247 Q C 2.192 178.197 176.000 0.009 0.000 0.980 247 Q CA 2.306 58.109 55.803 0.001 0.000 0.840 247 Q CB -1.029 27.726 28.738 0.028 0.000 0.898 247 Q HN 0.558 nan 8.270 nan 0.000 0.424 248 G N 0.292 109.120 108.800 0.047 0.000 2.421 248 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.216 248 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.216 248 G C 1.452 176.323 174.900 -0.048 0.000 1.171 248 G CA 0.992 46.184 45.100 0.153 0.000 0.775 248 G HN 0.420 nan 8.290 nan 0.000 0.543 249 I N 1.298 121.590 120.570 -0.464 0.000 2.315 249 I HA -0.101 4.069 4.170 -0.000 0.000 0.248 249 I C 3.269 179.247 176.117 -0.232 0.000 1.117 249 I CA 0.800 61.709 61.300 -0.651 0.000 1.404 249 I CB -0.177 37.409 38.000 -0.690 0.000 1.071 249 I HN 0.236 nan 8.210 nan 0.000 0.419 250 A N 0.689 123.424 122.820 -0.141 0.000 1.908 250 A HA -0.243 4.077 4.320 -0.000 0.000 0.218 250 A C 1.967 179.534 177.584 -0.027 0.000 1.181 250 A CA 2.100 54.096 52.037 -0.067 0.000 0.627 250 A CB -0.576 18.394 19.000 -0.050 0.000 0.818 250 A HN 0.341 nan 8.150 nan 0.000 0.445 251 D N 0.025 120.421 120.400 -0.006 0.000 2.117 251 D HA -0.039 4.601 4.640 -0.000 0.000 0.198 251 D C 2.248 178.567 176.300 0.031 0.000 0.982 251 D CA 1.502 55.515 54.000 0.022 0.000 0.828 251 D CB -0.471 40.357 40.800 0.047 0.000 0.967 251 D HN 0.426 nan 8.370 nan 0.000 0.464 252 A N 0.826 123.683 122.820 0.061 0.000 1.902 252 A HA -0.126 4.194 4.320 -0.000 0.000 0.217 252 A C 2.375 179.956 177.584 -0.006 0.000 1.181 252 A CA 0.864 52.947 52.037 0.075 0.000 0.623 252 A CB -0.666 18.472 19.000 0.230 0.000 0.818 252 A HN 0.188 nan 8.150 nan 0.000 0.443 253 I N -1.102 119.463 120.570 -0.008 0.000 2.252 253 I HA -0.235 3.935 4.170 -0.000 0.000 0.245 253 I C 2.713 178.850 176.117 0.033 0.000 1.102 253 I CA 1.246 62.556 61.300 0.017 0.000 1.385 253 I CB -0.328 37.718 38.000 0.077 0.000 1.064 253 I HN 0.268 nan 8.210 nan 0.000 0.414 254 R N 0.436 120.951 120.500 0.025 0.000 2.120 254 R HA -0.207 4.133 4.340 -0.000 0.000 0.234 254 R C 2.193 178.495 176.300 0.003 0.000 1.123 254 R CA 1.317 57.434 56.100 0.029 0.000 0.975 254 R CB -0.215 30.095 30.300 0.016 0.000 0.866 254 R HN 0.261 nan 8.270 nan 0.000 0.446 255 E N 0.951 121.137 120.200 -0.024 0.000 2.047 255 E HA -0.172 4.178 4.350 -0.000 0.000 0.191 255 E C 1.568 178.108 176.600 -0.099 0.000 0.987 255 E CA 1.402 57.775 56.400 -0.044 0.000 0.799 255 E CB 0.123 29.801 29.700 -0.037 0.000 0.752 255 E HN 0.161 nan 8.360 nan 0.000 0.449 256 E N -0.828 119.250 120.200 -0.203 0.000 2.158 256 E HA -0.046 4.304 4.350 -0.000 0.000 0.191 256 E C -0.048 176.268 176.600 -0.473 0.000 0.982 256 E CA 0.507 56.656 56.400 -0.419 0.000 0.823 256 E CB 0.103 29.392 29.700 -0.685 0.000 0.766 256 E HN 0.243 nan 8.360 nan 0.000 0.468 257 F N 1.819 121.754 119.950 -0.025 0.000 2.523 257 F HA 0.286 4.813 4.527 -0.001 0.000 0.322 257 F C -2.120 173.659 175.800 -0.035 0.000 1.361 257 F CA -3.318 54.659 58.000 -0.038 0.000 1.151 257 F CB 0.673 39.643 39.000 -0.050 0.000 1.391 257 F HN -0.196 nan 8.300 nan 0.000 0.566 258 P HA 0.188 nan 4.420 nan 0.000 0.272 258 P C -2.251 175.078 177.300 0.049 0.000 1.223 258 P CA -0.781 62.354 63.100 0.059 0.000 0.784 258 P CB 0.557 32.275 31.700 0.029 0.000 0.923 259 P HA 0.000 nan 4.420 nan 0.000 0.216 259 P CA 0.000 63.105 63.100 0.008 0.000 0.800 259 P CB 0.000 31.701 31.700 0.001 0.000 0.726