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 3gk3_1_C DATA FIRST_RESID 3 DATA SEQUENCE AKRVAFVTGG MGGLGAAISR RLHDAGMAVA VSHSERNDHV STWLMHERDA DATA SEQUENCE GRDFKAYAVD VADFESCERC AEKVLADFGK VDVLINNAGI TRDATFMKMT DATA SEQUENCE KGDWDAVMRT DLDAMFNVTK QFIAGMVERR FGRIVNIGSV NGSRGAFGQA DATA SEQUENCE NYASAKAGIH GFTKTLALET AKRGITVNTV SPGYLATAMV XXXXXXXXXA DATA SEQUENCE KILPQIPVGR LGRPDEVAAL IAFLCSDDAG FVTGADLAIN GGMHMS 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.575 177.584 -0.015 0.000 1.274 3 A CA 0.000 52.031 52.037 -0.011 0.000 0.836 3 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 4 K N 1.806 122.210 120.400 0.006 0.000 2.489 4 K HA 0.132 4.452 4.320 0.001 0.000 0.278 4 K C 0.150 176.758 176.600 0.013 0.000 1.000 4 K CA -0.040 56.252 56.287 0.008 0.000 1.012 4 K CB 0.363 32.885 32.500 0.036 0.000 0.903 4 K HN 0.699 nan 8.250 nan 0.000 0.485 5 R N 2.053 122.547 120.500 -0.011 0.000 2.522 5 R HA 0.058 4.398 4.340 0.001 0.000 0.284 5 R C -0.490 175.822 176.300 0.021 0.000 1.032 5 R CA -0.133 55.967 56.100 -0.000 0.000 1.049 5 R CB 0.519 30.813 30.300 -0.010 0.000 0.956 5 R HN 0.259 nan 8.270 nan 0.000 0.422 6 V N 2.483 122.404 119.914 0.013 0.000 2.435 6 V HA 0.510 4.631 4.120 0.001 0.000 0.290 6 V C 0.005 176.040 176.094 -0.098 0.000 1.030 6 V CA -0.683 61.580 62.300 -0.061 0.000 0.881 6 V CB 1.656 33.434 31.823 -0.075 0.000 0.983 6 V HN 0.884 nan 8.190 nan 0.000 0.445 7 A N 4.782 127.525 122.820 -0.129 0.000 2.343 7 A HA 0.829 5.149 4.320 0.001 0.000 0.316 7 A C -1.279 176.242 177.584 -0.105 0.000 1.104 7 A CA -0.418 51.563 52.037 -0.094 0.000 0.768 7 A CB 1.100 20.083 19.000 -0.028 0.000 1.213 7 A HN 0.686 nan 8.150 nan 0.000 0.456 8 F N 3.371 123.117 119.950 -0.340 0.000 2.426 8 F HA 0.588 5.116 4.527 0.001 0.000 0.348 8 F C -0.793 174.864 175.800 -0.239 0.000 1.124 8 F CA -1.154 56.635 58.000 -0.352 0.000 1.008 8 F CB 1.727 40.365 39.000 -0.603 0.000 1.139 8 F HN 0.246 nan 8.300 nan 0.000 0.452 9 V N 5.902 125.481 119.914 -0.557 0.000 2.304 9 V HA 0.241 4.361 4.120 0.001 0.000 0.278 9 V C 0.173 175.880 176.094 -0.646 0.000 1.018 9 V CA -0.631 61.385 62.300 -0.472 0.000 0.814 9 V CB 1.085 32.762 31.823 -0.242 0.000 1.021 9 V HN 0.880 nan 8.190 nan 0.000 0.440 10 T N 1.163 115.301 114.554 -0.694 0.000 2.856 10 T HA 0.440 4.791 4.350 0.001 0.000 0.306 10 T C 1.272 175.794 174.700 -0.298 0.000 1.062 10 T CA 0.454 62.241 62.100 -0.522 0.000 1.083 10 T CB 1.216 69.849 68.868 -0.391 0.000 0.984 10 T HN 1.787 nan 8.240 nan 0.000 0.542 11 G N 1.050 109.716 108.800 -0.223 0.000 2.321 11 G HA2 -0.196 3.764 3.960 0.001 0.000 0.287 11 G HA3 -0.196 3.764 3.960 0.001 0.000 0.287 11 G C 1.013 175.778 174.900 -0.225 0.000 1.018 11 G CA 0.368 45.359 45.100 -0.181 0.000 0.855 11 G HN 1.519 nan 8.290 nan 0.000 0.507 12 G N -0.703 107.931 108.800 -0.275 0.000 2.586 12 G HA2 0.088 4.049 3.960 0.001 0.000 0.215 12 G HA3 0.088 4.049 3.960 0.001 0.000 0.215 12 G C 1.462 176.106 174.900 -0.427 0.000 1.128 12 G CA 1.132 46.048 45.100 -0.306 0.000 0.774 12 G HN 0.612 nan 8.290 nan 0.000 0.543 13 M N 0.426 119.705 119.600 -0.536 0.000 2.337 13 M HA 0.225 4.705 4.480 0.001 0.000 0.256 13 M C 1.701 177.784 176.300 -0.362 0.000 1.075 13 M CA -0.137 54.667 55.300 -0.826 0.000 1.024 13 M CB 0.797 32.694 32.600 -1.172 0.000 1.429 13 M HN 0.114 nan 8.290 nan 0.000 0.497 14 G N 0.254 108.921 108.800 -0.220 0.000 2.744 14 G HA2 0.222 4.183 3.960 0.001 0.000 0.257 14 G HA3 0.222 4.183 3.960 0.001 0.000 0.257 14 G C 1.009 175.887 174.900 -0.037 0.000 1.244 14 G CA 0.087 45.122 45.100 -0.109 0.000 0.916 14 G HN 0.381 nan 8.290 nan 0.000 0.564 15 G N -0.628 108.163 108.800 -0.016 0.000 2.476 15 G HA2 -0.197 3.764 3.960 0.001 0.000 0.218 15 G HA3 -0.197 3.764 3.960 0.001 0.000 0.218 15 G C 1.651 176.557 174.900 0.010 0.000 1.164 15 G CA 1.427 46.533 45.100 0.011 0.000 0.768 15 G HN 0.513 nan 8.290 nan 0.000 0.560 16 L N 0.771 121.987 121.223 -0.012 0.000 2.253 16 L HA 0.395 4.735 4.340 0.001 0.000 0.205 16 L C 2.776 179.632 176.870 -0.023 0.000 1.078 16 L CA 1.759 56.593 54.840 -0.011 0.000 0.805 16 L CB -0.731 41.317 42.059 -0.018 0.000 0.963 16 L HN 0.153 nan 8.230 nan 0.000 0.459 17 G N -0.325 108.441 108.800 -0.057 0.000 2.446 17 G HA2 -0.317 3.644 3.960 0.001 0.000 0.217 17 G HA3 -0.317 3.644 3.960 0.001 0.000 0.217 17 G C 1.582 176.446 174.900 -0.059 0.000 1.168 17 G CA 0.861 45.906 45.100 -0.092 0.000 0.771 17 G HN 0.571 nan 8.290 nan 0.000 0.551 18 A N 0.957 123.772 122.820 -0.008 0.000 1.933 18 A HA 0.306 4.627 4.320 0.001 0.000 0.218 18 A C 2.782 180.426 177.584 0.099 0.000 1.175 18 A CA 2.170 54.283 52.037 0.127 0.000 0.628 18 A CB -0.647 18.538 19.000 0.307 0.000 0.814 18 A HN 0.798 nan 8.150 nan 0.000 0.444 19 A N -0.159 122.702 122.820 0.069 0.000 1.930 19 A HA -0.015 4.306 4.320 0.001 0.000 0.217 19 A C 2.106 179.731 177.584 0.068 0.000 1.175 19 A CA 1.376 53.454 52.037 0.069 0.000 0.627 19 A CB -0.504 18.528 19.000 0.053 0.000 0.815 19 A HN 0.486 nan 8.150 nan 0.000 0.443 20 I N -0.326 120.268 120.570 0.041 0.000 2.163 20 I HA -0.223 3.948 4.170 0.001 0.000 0.240 20 I C 2.734 178.892 176.117 0.068 0.000 1.081 20 I CA 1.410 62.733 61.300 0.038 0.000 1.353 20 I CB -0.341 37.657 38.000 -0.002 0.000 1.054 20 I HN 0.244 nan 8.210 nan 0.000 0.407 21 S N 0.788 116.515 115.700 0.044 0.000 2.359 21 S HA -0.228 4.242 4.470 0.001 0.000 0.223 21 S C 2.004 176.775 174.600 0.284 0.000 1.039 21 S CA 1.469 59.721 58.200 0.086 0.000 1.042 21 S CB -0.436 62.675 63.200 -0.148 0.000 0.915 21 S HN 0.373 nan 8.310 nan 0.000 0.439 22 R N 0.804 121.457 120.500 0.255 0.000 2.103 22 R HA -0.011 4.330 4.340 0.001 0.000 0.242 22 R C 2.509 178.968 176.300 0.264 0.000 1.142 22 R CA 1.022 57.324 56.100 0.338 0.000 0.960 22 R CB -0.301 30.129 30.300 0.216 0.000 0.858 22 R HN 0.231 nan 8.270 nan 0.000 0.439 23 R N 0.875 121.485 120.500 0.184 0.000 2.096 23 R HA -0.041 4.299 4.340 0.001 0.000 0.235 23 R C 2.287 178.681 176.300 0.157 0.000 1.127 23 R CA 1.071 57.260 56.100 0.149 0.000 0.968 23 R CB -0.422 29.943 30.300 0.109 0.000 0.861 23 R HN 0.322 nan 8.270 nan 0.000 0.440 24 L N -0.436 120.893 121.223 0.176 0.000 2.179 24 L HA -0.120 4.220 4.340 0.001 0.000 0.208 24 L C 2.675 179.650 176.870 0.176 0.000 1.096 24 L CA 0.898 55.826 54.840 0.147 0.000 0.779 24 L CB -0.593 41.539 42.059 0.122 0.000 0.922 24 L HN 0.292 nan 8.230 nan 0.000 0.443 25 H N 0.478 119.647 119.070 0.164 0.000 2.363 25 H HA -0.148 4.408 4.556 0.001 0.000 0.301 25 H C 1.311 176.681 175.328 0.069 0.000 1.074 25 H CA 1.574 57.699 56.048 0.127 0.000 1.354 25 H CB 0.250 30.103 29.762 0.151 0.000 1.397 25 H HN 0.267 nan 8.280 nan 0.000 0.516 26 D N 0.639 121.191 120.400 0.253 0.000 2.269 26 D HA -0.012 4.629 4.640 0.001 0.000 0.208 26 D C 1.929 178.264 176.300 0.058 0.000 0.963 26 D CA 0.923 55.016 54.000 0.155 0.000 0.864 26 D CB -0.258 40.642 40.800 0.168 0.000 0.936 26 D HN 0.471 nan 8.370 nan 0.000 0.505 27 A N -0.179 122.675 122.820 0.058 0.000 2.206 27 A HA 0.350 4.670 4.320 0.001 0.000 0.211 27 A C 1.716 179.295 177.584 -0.009 0.000 1.158 27 A CA 1.107 53.164 52.037 0.033 0.000 0.761 27 A CB -0.233 18.796 19.000 0.049 0.000 0.801 27 A HN 0.245 nan 8.150 nan 0.000 0.473 28 G N -1.620 107.145 108.800 -0.059 0.000 2.130 28 G HA2 -0.203 3.757 3.960 0.001 0.000 0.216 28 G HA3 -0.203 3.757 3.960 0.001 0.000 0.216 28 G C 0.027 174.877 174.900 -0.083 0.000 0.999 28 G CA 0.227 45.265 45.100 -0.103 0.000 0.686 28 G HN 0.392 nan 8.290 nan 0.000 0.515 29 M N 0.502 120.071 119.600 -0.052 0.000 2.409 29 M HA 0.661 5.141 4.480 0.001 0.000 0.329 29 M C 0.692 177.003 176.300 0.019 0.000 1.180 29 M CA -0.291 55.007 55.300 -0.004 0.000 1.053 29 M CB 1.757 34.375 32.600 0.030 0.000 1.586 29 M HN 0.437 nan 8.290 nan 0.000 0.461 30 A N 2.304 125.167 122.820 0.072 0.000 2.347 30 A HA 0.523 4.843 4.320 0.001 0.000 0.287 30 A C -0.433 177.197 177.584 0.077 0.000 1.199 30 A CA -0.480 51.672 52.037 0.190 0.000 0.851 30 A CB -0.086 19.138 19.000 0.374 0.000 1.118 30 A HN 0.617 nan 8.150 nan 0.000 0.525 31 V N 2.606 122.648 119.914 0.214 0.000 2.417 31 V HA 0.624 4.744 4.120 0.001 0.000 0.291 31 V C 0.560 176.780 176.094 0.211 0.000 1.024 31 V CA -0.203 62.205 62.300 0.180 0.000 0.861 31 V CB 1.371 33.453 31.823 0.433 0.000 0.985 31 V HN 1.096 nan 8.190 nan 0.000 0.436 32 A N 4.831 127.632 122.820 -0.031 0.000 2.324 32 A HA 0.887 5.207 4.320 0.001 0.000 0.330 32 A C -0.427 177.338 177.584 0.302 0.000 1.165 32 A CA -0.537 51.659 52.037 0.265 0.000 0.813 32 A CB 1.576 20.642 19.000 0.111 0.000 1.197 32 A HN 1.309 nan 8.150 nan 0.000 0.484 33 V N 0.796 120.910 119.914 0.333 0.000 2.628 33 V HA 0.884 5.005 4.120 0.001 0.000 0.306 33 V C 0.074 176.289 176.094 0.203 0.000 1.045 33 V CA -0.071 62.279 62.300 0.083 0.000 0.905 33 V CB 1.223 32.978 31.823 -0.113 0.000 0.997 33 V HN 1.311 nan 8.190 nan 0.000 0.436 34 S N 2.878 118.563 115.700 -0.025 0.000 2.651 34 S HA 0.923 5.394 4.470 0.001 0.000 0.291 34 S C -0.534 174.050 174.600 -0.026 0.000 1.141 34 S CA -0.035 58.192 58.200 0.046 0.000 1.027 34 S CB 1.311 64.480 63.200 -0.051 0.000 1.043 34 S HN 1.963 nan 8.310 nan 0.000 0.530 35 H N -1.643 117.407 119.070 -0.034 0.000 3.003 35 H HA 0.632 5.189 4.556 0.001 0.000 0.327 35 H C -1.223 174.081 175.328 -0.040 0.000 1.353 35 H CA -0.404 55.588 56.048 -0.094 0.000 1.142 35 H CB 0.825 30.497 29.762 -0.150 0.000 1.864 35 H HN 0.669 nan 8.280 nan 0.000 0.529 36 S N 0.504 116.260 115.700 0.093 0.000 2.062 36 S HA 0.508 4.979 4.470 0.001 0.000 0.163 36 S C -0.656 174.047 174.600 0.171 0.000 1.612 36 S CA -0.720 57.543 58.200 0.105 0.000 1.251 36 S CB -0.018 63.191 63.200 0.014 0.000 1.174 36 S HN 0.629 nan 8.310 nan 0.000 0.428 37 E N 0.978 121.373 120.200 0.325 0.000 2.339 37 E HA 0.766 5.117 4.350 0.001 0.000 0.262 37 E C 0.421 177.046 176.600 0.041 0.000 0.934 37 E CA -0.762 55.681 56.400 0.071 0.000 0.802 37 E CB 1.145 30.808 29.700 -0.062 0.000 1.275 37 E HN 0.633 nan 8.360 nan 0.000 0.427 38 R N 1.118 121.616 120.500 -0.003 0.000 2.694 38 R HA 0.088 4.428 4.340 0.001 0.000 0.268 38 R C 0.696 176.971 176.300 -0.042 0.000 1.061 38 R CA 0.103 56.201 56.100 -0.003 0.000 1.133 38 R CB -0.587 29.711 30.300 -0.003 0.000 1.020 38 R HN 0.617 nan 8.270 nan 0.000 0.475 39 N N 0.772 119.460 118.700 -0.020 0.000 2.192 39 N HA -0.166 4.574 4.740 0.001 0.000 0.188 39 N C 0.810 176.294 175.510 -0.043 0.000 1.013 39 N CA 1.818 54.848 53.050 -0.034 0.000 0.863 39 N CB 0.111 38.593 38.487 -0.008 0.000 0.990 39 N HN 0.721 nan 8.380 nan 0.000 0.430 40 D N -0.219 120.163 120.400 -0.030 0.000 2.097 40 D HA -0.124 4.517 4.640 0.001 0.000 0.197 40 D C 2.041 178.323 176.300 -0.031 0.000 0.984 40 D CA 1.477 55.462 54.000 -0.025 0.000 0.826 40 D CB -0.715 40.078 40.800 -0.013 0.000 0.973 40 D HN 0.580 nan 8.370 nan 0.000 0.460 41 H N 1.089 120.136 119.070 -0.039 0.000 2.251 41 H HA -0.080 4.476 4.556 0.001 0.000 0.294 41 H C 2.623 177.926 175.328 -0.042 0.000 1.078 41 H CA 2.196 58.221 56.048 -0.038 0.000 1.246 41 H CB -1.009 28.713 29.762 -0.066 0.000 1.358 41 H HN 0.019 nan 8.280 nan 0.000 0.488 42 V N 0.606 120.440 119.914 -0.132 0.000 2.380 42 V HA -0.257 3.863 4.120 0.001 0.000 0.251 42 V C 2.846 178.946 176.094 0.010 0.000 1.063 42 V CA 2.457 64.662 62.300 -0.158 0.000 1.055 42 V CB -0.760 30.852 31.823 -0.350 0.000 0.657 42 V HN 0.758 nan 8.190 nan 0.000 0.455 43 S N -0.658 115.031 115.700 -0.018 0.000 2.357 43 S HA -0.174 4.296 4.470 0.001 0.000 0.221 43 S C 2.094 176.664 174.600 -0.049 0.000 1.031 43 S CA 1.999 60.192 58.200 -0.013 0.000 0.982 43 S CB -0.323 62.862 63.200 -0.026 0.000 0.853 43 S HN 0.688 nan 8.310 nan 0.000 0.458 44 T N 0.237 114.740 114.554 -0.086 0.000 2.788 44 T HA -0.118 4.232 4.350 0.001 0.000 0.268 44 T C 1.167 175.670 174.700 -0.328 0.000 1.044 44 T CA 1.405 63.347 62.100 -0.264 0.000 1.139 44 T CB -0.420 68.339 68.868 -0.182 0.000 0.867 44 T HN 0.694 nan 8.240 nan 0.000 0.454 45 W N 1.262 122.431 121.300 -0.220 0.000 2.379 45 W HA -0.003 4.657 4.660 0.000 0.000 0.307 45 W C 1.675 178.160 176.519 -0.056 0.000 1.200 45 W CA 0.359 57.634 57.345 -0.117 0.000 1.297 45 W CB -0.436 28.973 29.460 -0.085 0.000 1.140 45 W HN 0.033 nan 8.180 nan 0.000 0.507 46 L N 0.561 121.894 121.223 0.182 0.000 2.191 46 L HA -0.199 4.141 4.340 0.001 0.000 0.212 46 L C 2.433 179.270 176.870 -0.056 0.000 1.103 46 L CA 1.910 56.822 54.840 0.119 0.000 0.769 46 L CB -1.330 40.842 42.059 0.187 0.000 0.908 46 L HN 0.204 nan 8.230 nan 0.000 0.438 47 M N -1.815 117.712 119.600 -0.121 0.000 2.160 47 M HA -0.172 4.309 4.480 0.001 0.000 0.264 47 M C 2.296 178.549 176.300 -0.078 0.000 1.073 47 M CA 1.480 56.710 55.300 -0.117 0.000 1.142 47 M CB -0.219 32.283 32.600 -0.164 0.000 1.358 47 M HN 0.325 nan 8.290 nan 0.000 0.422 48 H N -0.391 118.605 119.070 -0.122 0.000 2.387 48 H HA -0.119 4.437 4.556 0.001 0.000 0.299 48 H C 1.950 177.151 175.328 -0.210 0.000 1.090 48 H CA 1.023 56.982 56.048 -0.149 0.000 1.332 48 H CB 0.144 29.817 29.762 -0.149 0.000 1.386 48 H HN 0.354 nan 8.280 nan 0.000 0.516 49 E N 0.781 120.849 120.200 -0.220 0.000 2.051 49 E HA -0.193 4.158 4.350 0.001 0.000 0.192 49 E C 2.754 179.243 176.600 -0.186 0.000 0.991 49 E CA 1.306 57.556 56.400 -0.250 0.000 0.799 49 E CB -0.444 29.069 29.700 -0.311 0.000 0.748 49 E HN 0.579 nan 8.360 nan 0.000 0.449 50 R N 1.668 122.079 120.500 -0.147 0.000 2.117 50 R HA -0.171 4.169 4.340 0.001 0.000 0.243 50 R C 1.853 178.100 176.300 -0.087 0.000 1.143 50 R CA 2.052 58.080 56.100 -0.120 0.000 0.968 50 R CB -1.359 28.899 30.300 -0.071 0.000 0.863 50 R HN 0.152 nan 8.270 nan 0.000 0.444 51 D N -0.135 120.232 120.400 -0.055 0.000 2.224 51 D HA 0.066 4.707 4.640 0.001 0.000 0.205 51 D C 1.596 177.865 176.300 -0.052 0.000 0.965 51 D CA 1.430 55.410 54.000 -0.034 0.000 0.852 51 D CB -0.066 40.735 40.800 0.002 0.000 0.947 51 D HN 0.550 nan 8.370 nan 0.000 0.494 52 A N -0.535 122.240 122.820 -0.075 0.000 2.370 52 A HA 0.508 4.829 4.320 0.001 0.000 0.238 52 A C 1.538 179.064 177.584 -0.096 0.000 1.289 52 A CA 0.634 52.626 52.037 -0.075 0.000 0.885 52 A CB -0.294 18.662 19.000 -0.075 0.000 0.961 52 A HN 0.185 nan 8.150 nan 0.000 0.499 53 G N -0.641 108.094 108.800 -0.107 0.000 2.157 53 G HA2 -0.215 3.745 3.960 0.001 0.000 0.239 53 G HA3 -0.215 3.745 3.960 0.001 0.000 0.239 53 G C 0.154 174.938 174.900 -0.194 0.000 0.982 53 G CA 0.105 45.145 45.100 -0.100 0.000 0.650 53 G HN 0.588 nan 8.290 nan 0.000 0.527 54 R N 0.806 121.089 120.500 -0.362 0.000 2.534 54 R HA 0.492 4.833 4.340 0.001 0.000 0.301 54 R C -1.318 174.533 176.300 -0.748 0.000 0.961 54 R CA -0.634 54.977 56.100 -0.816 0.000 0.871 54 R CB 1.252 30.854 30.300 -1.163 0.000 1.170 54 R HN 0.286 nan 8.270 nan 0.000 0.446 55 D N 3.896 123.892 120.400 -0.674 0.000 2.477 55 D HA 0.222 4.863 4.640 0.001 0.000 0.239 55 D C -0.551 175.621 176.300 -0.212 0.000 1.102 55 D CA -0.257 53.572 54.000 -0.285 0.000 0.901 55 D CB 0.311 41.079 40.800 -0.054 0.000 1.026 55 D HN 0.102 nan 8.370 nan 0.000 0.515 56 F N 0.633 120.660 119.950 0.129 0.000 2.440 56 F HA 0.446 4.974 4.527 0.001 0.000 0.328 56 F C 1.013 176.989 175.800 0.294 0.000 1.070 56 F CA -0.744 57.412 58.000 0.260 0.000 1.011 56 F CB 1.794 40.997 39.000 0.337 0.000 1.226 56 F HN -0.186 nan 8.300 nan 0.000 0.491 57 K N 1.217 121.985 120.400 0.614 0.000 2.324 57 K HA 0.810 5.131 4.320 0.001 0.000 0.253 57 K C -1.143 175.716 176.600 0.431 0.000 0.932 57 K CA -0.920 55.634 56.287 0.446 0.000 0.799 57 K CB 2.323 35.098 32.500 0.457 0.000 1.154 57 K HN 0.698 nan 8.250 nan 0.000 0.425 58 A N 2.859 125.771 122.820 0.152 0.000 2.340 58 A HA 0.725 5.046 4.320 0.001 0.000 0.331 58 A C -1.538 175.970 177.584 -0.126 0.000 1.140 58 A CA -0.563 51.600 52.037 0.210 0.000 0.801 58 A CB 0.550 19.687 19.000 0.228 0.000 1.234 58 A HN 0.674 nan 8.150 nan 0.000 0.469 59 Y N 0.354 120.799 120.300 0.241 0.000 2.442 59 Y HA 0.575 5.125 4.550 0.001 0.000 0.344 59 Y C 0.580 176.278 175.900 -0.337 0.000 0.976 59 Y CA -0.666 57.473 58.100 0.065 0.000 1.040 59 Y CB 2.159 40.685 38.460 0.111 0.000 1.228 59 Y HN 0.861 nan 8.280 nan 0.000 0.451 60 A N 2.352 124.980 122.820 -0.320 0.000 2.450 60 A HA 0.601 4.922 4.320 0.001 0.000 0.255 60 A C -0.659 176.824 177.584 -0.169 0.000 1.096 60 A CA -0.257 51.471 52.037 -0.516 0.000 0.778 60 A CB 0.489 19.371 19.000 -0.197 0.000 1.031 60 A HN 0.618 nan 8.150 nan 0.000 0.494 61 V N 1.898 121.717 119.914 -0.158 0.000 3.120 61 V HA 0.497 4.618 4.120 0.001 0.000 0.303 61 V C -1.866 174.203 176.094 -0.041 0.000 1.238 61 V CA -0.645 61.628 62.300 -0.044 0.000 1.008 61 V CB 2.483 34.327 31.823 0.035 0.000 1.064 61 V HN 1.000 nan 8.190 nan 0.000 0.434 62 D N 2.955 123.343 120.400 -0.020 0.000 2.472 62 D HA 0.287 4.928 4.640 0.001 0.000 0.234 62 D C 0.915 177.212 176.300 -0.005 0.000 1.088 62 D CA 0.197 54.190 54.000 -0.012 0.000 0.882 62 D CB 1.601 42.400 40.800 -0.002 0.000 1.037 62 D HN 0.500 nan 8.370 nan 0.000 0.520 63 V N 2.337 122.246 119.914 -0.009 0.000 2.867 63 V HA -0.040 4.080 4.120 0.001 0.000 0.260 63 V C 1.793 177.893 176.094 0.010 0.000 1.099 63 V CA 1.618 63.916 62.300 -0.003 0.000 1.122 63 V CB -0.896 30.917 31.823 -0.017 0.000 0.708 63 V HN 0.456 nan 8.190 nan 0.000 0.490 64 A N 0.356 123.182 122.820 0.009 0.000 2.206 64 A HA 0.079 4.400 4.320 0.001 0.000 0.211 64 A C 1.000 178.616 177.584 0.053 0.000 1.158 64 A CA 0.955 53.005 52.037 0.022 0.000 0.761 64 A CB -0.564 18.440 19.000 0.006 0.000 0.801 64 A HN 0.739 nan 8.150 nan 0.000 0.473 65 D N -1.991 118.441 120.400 0.054 0.000 2.440 65 D HA 0.428 5.068 4.640 0.001 0.000 0.239 65 D C 0.460 176.823 176.300 0.105 0.000 1.084 65 D CA -0.703 53.347 54.000 0.083 0.000 0.843 65 D CB 0.408 41.239 40.800 0.051 0.000 1.097 65 D HN 0.077 nan 8.370 nan 0.000 0.531 66 F N 3.314 123.285 119.950 0.034 0.000 2.025 66 F HA -0.178 4.349 4.527 0.001 0.000 0.297 66 F C 1.845 177.650 175.800 0.009 0.000 1.132 66 F CA 1.750 59.775 58.000 0.042 0.000 1.191 66 F CB 0.041 39.089 39.000 0.080 0.000 0.963 66 F HN 0.461 nan 8.300 nan 0.000 0.481 67 E N -0.076 120.254 120.200 0.217 0.000 2.114 67 E HA -0.270 4.080 4.350 0.001 0.000 0.199 67 E C 2.445 179.020 176.600 -0.042 0.000 1.008 67 E CA 1.694 58.146 56.400 0.087 0.000 0.810 67 E CB -0.860 28.907 29.700 0.112 0.000 0.739 67 E HN 0.379 nan 8.360 nan 0.000 0.456 68 S N -0.721 114.964 115.700 -0.025 0.000 2.382 68 S HA -0.181 4.289 4.470 0.001 0.000 0.228 68 S C 2.061 176.605 174.600 -0.094 0.000 1.027 68 S CA 1.324 59.500 58.200 -0.040 0.000 0.991 68 S CB -0.523 62.668 63.200 -0.014 0.000 0.823 68 S HN 0.461 nan 8.310 nan 0.000 0.469 69 C N 1.132 120.335 119.300 -0.161 0.000 2.429 69 C HA 0.027 4.488 4.460 0.001 0.000 0.277 69 C C 2.613 177.407 174.990 -0.325 0.000 1.262 69 C CA 0.944 59.828 59.018 -0.223 0.000 1.733 69 C CB -1.513 26.043 27.740 -0.307 0.000 2.010 69 C HN 0.726 nan 8.230 nan 0.000 0.483 70 E N 0.420 120.380 120.200 -0.400 0.000 2.058 70 E HA -0.203 4.148 4.350 0.001 0.000 0.194 70 E C 2.460 178.930 176.600 -0.217 0.000 0.997 70 E CA 1.269 57.464 56.400 -0.342 0.000 0.801 70 E CB -0.020 29.533 29.700 -0.244 0.000 0.746 70 E HN 0.547 nan 8.360 nan 0.000 0.450 71 R N -0.282 120.134 120.500 -0.140 0.000 2.066 71 R HA -0.107 4.234 4.340 0.001 0.000 0.232 71 R C 2.693 178.947 176.300 -0.077 0.000 1.131 71 R CA 1.163 57.215 56.100 -0.080 0.000 0.955 71 R CB -0.789 29.489 30.300 -0.036 0.000 0.851 71 R HN 0.335 nan 8.270 nan 0.000 0.432 72 C N 0.790 120.041 119.300 -0.083 0.000 2.413 72 C HA -0.115 4.345 4.460 0.001 0.000 0.276 72 C C 2.916 177.778 174.990 -0.214 0.000 1.236 72 C CA 1.167 60.145 59.018 -0.066 0.000 1.735 72 C CB -0.952 26.781 27.740 -0.011 0.000 2.031 72 C HN 0.572 nan 8.230 nan 0.000 0.474 73 A N -0.146 122.489 122.820 -0.309 0.000 1.877 73 A HA -0.164 4.156 4.320 0.001 0.000 0.216 73 A C 2.141 179.544 177.584 -0.302 0.000 1.186 73 A CA 1.774 53.534 52.037 -0.462 0.000 0.620 73 A CB -0.910 17.611 19.000 -0.798 0.000 0.822 73 A HN 0.757 nan 8.150 nan 0.000 0.443 74 E N -0.215 119.853 120.200 -0.221 0.000 2.113 74 E HA -0.307 4.043 4.350 0.001 0.000 0.210 74 E C 2.094 178.659 176.600 -0.059 0.000 1.040 74 E CA 2.184 58.514 56.400 -0.118 0.000 0.847 74 E CB -0.183 29.470 29.700 -0.078 0.000 0.755 74 E HN 0.639 nan 8.360 nan 0.000 0.459 75 K N -0.125 120.260 120.400 -0.026 0.000 2.057 75 K HA -0.093 4.227 4.320 0.001 0.000 0.206 75 K C 2.199 178.842 176.600 0.072 0.000 1.050 75 K CA 0.976 57.329 56.287 0.111 0.000 0.935 75 K CB -0.073 32.616 32.500 0.315 0.000 0.715 75 K HN -0.035 nan 8.250 nan 0.000 0.439 76 V N 1.754 121.482 119.914 -0.309 0.000 2.287 76 V HA -0.262 3.858 4.120 0.001 0.000 0.248 76 V C 2.154 178.261 176.094 0.023 0.000 1.053 76 V CA 1.726 63.782 62.300 -0.406 0.000 1.027 76 V CB -0.391 30.965 31.823 -0.779 0.000 0.646 76 V HN 0.283 nan 8.190 nan 0.000 0.447 77 L N -0.212 121.001 121.223 -0.016 0.000 2.156 77 L HA -0.076 4.264 4.340 0.001 0.000 0.208 77 L C 2.666 179.576 176.870 0.065 0.000 1.095 77 L CA 1.250 56.119 54.840 0.049 0.000 0.770 77 L CB -0.727 41.332 42.059 -0.001 0.000 0.914 77 L HN 0.348 nan 8.230 nan 0.000 0.439 78 A N 0.070 122.917 122.820 0.046 0.000 1.933 78 A HA -0.207 4.113 4.320 0.001 0.000 0.218 78 A C 1.838 179.446 177.584 0.040 0.000 1.175 78 A CA 1.970 54.032 52.037 0.042 0.000 0.628 78 A CB -0.389 18.634 19.000 0.038 0.000 0.814 78 A HN 0.346 nan 8.150 nan 0.000 0.444 79 D N -1.404 119.035 120.400 0.065 0.000 2.162 79 D HA 0.014 4.655 4.640 0.001 0.000 0.203 79 D C 1.144 177.322 176.300 -0.202 0.000 0.967 79 D CA 1.050 55.003 54.000 -0.078 0.000 0.840 79 D CB -0.236 40.502 40.800 -0.103 0.000 0.972 79 D HN 0.530 nan 8.370 nan 0.000 0.482 80 F N -0.862 119.120 119.950 0.054 0.000 2.717 80 F HA 0.296 4.824 4.527 0.001 0.000 0.297 80 F C 2.029 177.846 175.800 0.028 0.000 1.113 80 F CA 0.316 58.343 58.000 0.046 0.000 1.319 80 F CB 0.667 39.693 39.000 0.043 0.000 1.097 80 F HN 0.051 nan 8.300 nan 0.000 0.595 81 G N 1.158 110.061 108.800 0.171 0.000 2.302 81 G HA2 -0.337 3.623 3.960 0.001 0.000 0.263 81 G HA3 -0.337 3.623 3.960 0.001 0.000 0.263 81 G C 0.366 175.326 174.900 0.100 0.000 0.995 81 G CA 0.892 46.054 45.100 0.103 0.000 0.622 81 G HN 0.511 nan 8.290 nan 0.000 0.538 82 K N -1.991 118.487 120.400 0.130 0.000 2.607 82 K HA 0.713 5.034 4.320 0.001 0.000 0.287 82 K C -1.772 174.880 176.600 0.086 0.000 0.996 82 K CA -0.984 55.366 56.287 0.104 0.000 0.876 82 K CB 1.875 34.427 32.500 0.087 0.000 1.496 82 K HN 0.427 nan 8.250 nan 0.000 0.415 83 V N 2.018 121.974 119.914 0.070 0.000 2.482 83 V HA 0.177 4.297 4.120 0.001 0.000 0.295 83 V C -0.478 175.616 176.094 0.000 0.000 1.026 83 V CA -0.507 61.766 62.300 -0.046 0.000 0.856 83 V CB 1.526 33.197 31.823 -0.253 0.000 1.001 83 V HN 0.911 nan 8.190 nan 0.000 0.424 84 D N 2.647 123.058 120.400 0.018 0.000 2.277 84 D HA 0.108 4.748 4.640 0.001 0.000 0.209 84 D C 0.243 176.581 176.300 0.064 0.000 0.970 84 D CA 1.086 55.155 54.000 0.116 0.000 0.874 84 D CB 1.434 42.351 40.800 0.195 0.000 0.982 84 D HN 0.315 nan 8.370 nan 0.000 0.504 85 V N 2.183 122.090 119.914 -0.010 0.000 2.409 85 V HA 0.256 4.376 4.120 0.001 0.000 0.290 85 V C -0.824 175.209 176.094 -0.101 0.000 1.017 85 V CA -0.785 61.494 62.300 -0.034 0.000 0.841 85 V CB 2.336 34.159 31.823 -0.001 0.000 1.003 85 V HN -0.051 nan 8.190 nan 0.000 0.426 86 L N 7.104 128.263 121.223 -0.106 0.000 2.298 86 L HA 0.638 4.979 4.340 0.001 0.000 0.284 86 L C -0.675 176.134 176.870 -0.102 0.000 1.013 86 L CA -0.027 54.732 54.840 -0.135 0.000 0.824 86 L CB 1.198 43.190 42.059 -0.112 0.000 1.221 86 L HN 0.423 nan 8.230 nan 0.000 0.418 87 I N 4.488 124.971 120.570 -0.145 0.000 2.310 87 I HA 0.233 4.404 4.170 0.001 0.000 0.287 87 I C 0.038 176.061 176.117 -0.156 0.000 1.073 87 I CA -0.252 60.973 61.300 -0.125 0.000 1.216 87 I CB 0.248 38.171 38.000 -0.128 0.000 1.415 87 I HN 0.636 nan 8.210 nan 0.000 0.480 88 N N 4.568 123.212 118.700 -0.093 0.000 2.498 88 N HA -0.020 4.721 4.740 0.001 0.000 0.277 88 N C 1.111 176.565 175.510 -0.094 0.000 1.208 88 N CA -0.000 52.995 53.050 -0.092 0.000 1.029 88 N CB 0.084 38.547 38.487 -0.039 0.000 1.403 88 N HN 0.511 nan 8.380 nan 0.000 0.500 89 N N 1.537 120.160 118.700 -0.129 0.000 2.407 89 N HA 0.086 4.827 4.740 0.001 0.000 0.182 89 N C 0.021 175.474 175.510 -0.096 0.000 1.079 89 N CA -0.218 52.770 53.050 -0.105 0.000 0.882 89 N CB 0.390 38.806 38.487 -0.118 0.000 1.106 89 N HN 0.369 nan 8.380 nan 0.000 0.461 90 A N 0.005 122.754 122.820 -0.117 0.000 2.548 90 A HA 0.519 4.840 4.320 0.001 0.000 0.247 90 A C 0.645 178.196 177.584 -0.056 0.000 1.067 90 A CA 0.737 52.719 52.037 -0.092 0.000 0.757 90 A CB -0.675 18.265 19.000 -0.101 0.000 0.996 90 A HN 0.491 nan 8.150 nan 0.000 0.504 91 G N 0.758 109.538 108.800 -0.033 0.000 2.550 91 G HA2 0.598 4.559 3.960 0.001 0.000 0.293 91 G HA3 0.598 4.559 3.960 0.001 0.000 0.293 91 G C -0.847 174.053 174.900 0.001 0.000 1.402 91 G CA -0.111 44.988 45.100 -0.002 0.000 0.784 91 G HN 1.507 nan 8.290 nan 0.000 0.482 92 I N -2.112 118.467 120.570 0.014 0.000 3.074 92 I HA 0.889 5.060 4.170 0.001 0.000 0.310 92 I C -0.158 175.914 176.117 -0.076 0.000 1.153 92 I CA -1.043 60.234 61.300 -0.038 0.000 0.993 92 I CB 2.416 40.394 38.000 -0.037 0.000 1.237 92 I HN 0.698 nan 8.210 nan 0.000 0.443 93 T N 0.697 115.141 114.554 -0.184 0.000 2.888 93 T HA 0.656 5.007 4.350 0.001 0.000 0.284 93 T C -0.261 174.365 174.700 -0.123 0.000 1.017 93 T CA -0.761 61.183 62.100 -0.261 0.000 1.022 93 T CB 2.002 70.611 68.868 -0.431 0.000 1.013 93 T HN 0.817 nan 8.240 nan 0.000 0.465 94 R N 1.353 121.805 120.500 -0.080 0.000 2.655 94 R HA 0.292 4.633 4.340 0.001 0.000 0.261 94 R C -1.292 175.002 176.300 -0.010 0.000 1.624 94 R CA -0.402 55.679 56.100 -0.032 0.000 1.655 94 R CB -0.073 30.222 30.300 -0.008 0.000 1.356 94 R HN 0.673 nan 8.270 nan 0.000 0.684 95 D N 1.320 121.702 120.400 -0.030 0.000 2.389 95 D HA 0.426 5.066 4.640 0.001 0.000 0.247 95 D C -0.345 175.954 176.300 -0.001 0.000 1.128 95 D CA 0.454 54.447 54.000 -0.012 0.000 0.884 95 D CB 1.599 42.386 40.800 -0.022 0.000 1.194 95 D HN 0.452 nan 8.370 nan 0.000 0.441 96 A N 1.288 124.109 122.820 0.003 0.000 2.589 96 A HA 0.565 4.885 4.320 0.001 0.000 0.296 96 A C 0.028 177.582 177.584 -0.050 0.000 1.062 96 A CA -0.940 51.088 52.037 -0.015 0.000 0.686 96 A CB 0.914 19.916 19.000 0.002 0.000 1.282 96 A HN 0.453 nan 8.150 nan 0.000 0.404 97 T N -0.592 113.900 114.554 -0.104 0.000 2.855 97 T HA 0.270 4.621 4.350 0.001 0.000 0.314 97 T C 0.863 175.553 174.700 -0.015 0.000 1.077 97 T CA 0.388 62.392 62.100 -0.160 0.000 1.095 97 T CB 0.106 68.865 68.868 -0.182 0.000 0.987 97 T HN 0.994 nan 8.240 nan 0.000 0.546 98 F N 1.222 121.102 119.950 -0.116 0.000 2.216 98 F HA 0.003 4.531 4.527 0.001 0.000 0.300 98 F C 2.252 178.022 175.800 -0.050 0.000 1.085 98 F CA 1.298 59.266 58.000 -0.054 0.000 1.326 98 F CB -0.391 38.581 39.000 -0.046 0.000 1.027 98 F HN 0.590 nan 8.300 nan 0.000 0.497 99 M N -0.137 119.426 119.600 -0.062 0.000 2.349 99 M HA -0.066 4.415 4.480 0.001 0.000 0.266 99 M C 1.809 178.006 176.300 -0.171 0.000 1.076 99 M CA 1.408 56.618 55.300 -0.149 0.000 1.126 99 M CB -0.201 32.392 32.600 -0.013 0.000 1.392 99 M HN -0.121 nan 8.290 nan 0.000 0.440 100 K N -0.384 119.946 120.400 -0.117 0.000 2.262 100 K HA 0.074 4.394 4.320 0.001 0.000 0.200 100 K C 0.638 177.174 176.600 -0.107 0.000 1.049 100 K CA 0.100 56.331 56.287 -0.093 0.000 0.979 100 K CB -0.114 32.355 32.500 -0.051 0.000 0.773 100 K HN 0.348 nan 8.250 nan 0.000 0.474 101 M N 2.988 122.512 119.600 -0.127 0.000 2.255 101 M HA -0.075 4.405 4.480 0.001 0.000 0.356 101 M C 0.208 176.445 176.300 -0.106 0.000 1.338 101 M CA 0.629 55.882 55.300 -0.080 0.000 0.962 101 M CB 0.442 33.025 32.600 -0.028 0.000 1.877 101 M HN 0.095 nan 8.290 nan 0.000 0.463 102 T N 2.152 116.686 114.554 -0.034 0.000 2.913 102 T HA 0.462 4.813 4.350 0.001 0.000 0.287 102 T C 1.174 175.887 174.700 0.022 0.000 1.008 102 T CA -0.294 61.789 62.100 -0.029 0.000 1.067 102 T CB 1.484 70.347 68.868 -0.008 0.000 0.996 102 T HN 0.792 nan 8.240 nan 0.000 0.513 103 K N 1.240 121.640 120.400 0.001 0.000 2.281 103 K HA 0.051 4.371 4.320 0.001 0.000 0.203 103 K C 2.387 179.068 176.600 0.136 0.000 1.046 103 K CA 1.836 58.159 56.287 0.059 0.000 0.938 103 K CB -1.555 30.949 32.500 0.005 0.000 0.737 103 K HN 0.890 nan 8.250 nan 0.000 0.458 104 G N 0.875 109.724 108.800 0.081 0.000 2.403 104 G HA2 -0.207 3.753 3.960 0.001 0.000 0.216 104 G HA3 -0.207 3.753 3.960 0.001 0.000 0.216 104 G C 1.447 176.399 174.900 0.087 0.000 1.154 104 G CA 0.813 45.957 45.100 0.074 0.000 0.784 104 G HN 0.550 nan 8.290 nan 0.000 0.538 105 D N -0.433 120.024 120.400 0.095 0.000 2.149 105 D HA -0.109 4.532 4.640 0.001 0.000 0.198 105 D C 1.830 178.213 176.300 0.139 0.000 0.990 105 D CA 0.552 54.608 54.000 0.094 0.000 0.839 105 D CB -0.223 40.633 40.800 0.093 0.000 0.948 105 D HN 0.486 nan 8.370 nan 0.000 0.460 106 W N 1.913 123.216 121.300 0.005 0.000 2.413 106 W HA -0.149 4.511 4.660 0.001 0.000 0.315 106 W C 1.390 177.921 176.519 0.020 0.000 1.186 106 W CA 1.026 58.384 57.345 0.022 0.000 1.326 106 W CB -0.141 29.332 29.460 0.022 0.000 1.153 106 W HN -0.111 nan 8.180 nan 0.000 0.489 107 D N 0.724 121.221 120.400 0.162 0.000 2.123 107 D HA -0.170 4.470 4.640 0.001 0.000 0.196 107 D C 2.293 178.571 176.300 -0.037 0.000 0.992 107 D CA 2.038 56.061 54.000 0.039 0.000 0.833 107 D CB -0.897 39.966 40.800 0.104 0.000 0.954 107 D HN 0.169 nan 8.370 nan 0.000 0.455 108 A N 0.582 123.396 122.820 -0.009 0.000 1.948 108 A HA -0.173 4.148 4.320 0.001 0.000 0.220 108 A C 2.538 180.086 177.584 -0.060 0.000 1.177 108 A CA 1.502 53.526 52.037 -0.023 0.000 0.636 108 A CB -0.654 18.341 19.000 -0.008 0.000 0.815 108 A HN 0.186 nan 8.150 nan 0.000 0.449 109 V N -0.567 119.285 119.914 -0.103 0.000 2.446 109 V HA -0.166 3.955 4.120 0.001 0.000 0.244 109 V C 2.622 178.594 176.094 -0.205 0.000 1.039 109 V CA 1.628 63.853 62.300 -0.125 0.000 1.045 109 V CB -0.500 31.261 31.823 -0.103 0.000 0.681 109 V HN 0.461 nan 8.190 nan 0.000 0.459 110 M N -0.099 119.299 119.600 -0.337 0.000 2.064 110 M HA -0.074 4.406 4.480 0.001 0.000 0.260 110 M C 2.361 178.565 176.300 -0.161 0.000 1.073 110 M CA 1.704 56.814 55.300 -0.315 0.000 1.124 110 M CB -1.391 30.970 32.600 -0.399 0.000 1.326 110 M HN 0.218 nan 8.290 nan 0.000 0.410 111 R N -0.291 120.145 120.500 -0.107 0.000 2.117 111 R HA -0.087 4.254 4.340 0.001 0.000 0.243 111 R C 2.127 178.400 176.300 -0.046 0.000 1.143 111 R CA 1.678 57.745 56.100 -0.054 0.000 0.968 111 R CB -1.855 28.431 30.300 -0.023 0.000 0.863 111 R HN 0.445 nan 8.270 nan 0.000 0.444 112 T N 1.276 115.797 114.554 -0.055 0.000 2.739 112 T HA -0.037 4.313 4.350 0.001 0.000 0.249 112 T C 1.239 175.905 174.700 -0.057 0.000 1.050 112 T CA 1.212 63.286 62.100 -0.043 0.000 1.165 112 T CB -0.226 68.621 68.868 -0.035 0.000 0.872 112 T HN 0.133 nan 8.240 nan 0.000 0.411 113 D N 0.891 121.250 120.400 -0.069 0.000 2.117 113 D HA -0.003 4.637 4.640 0.001 0.000 0.198 113 D C 1.894 178.128 176.300 -0.110 0.000 0.982 113 D CA 0.629 54.584 54.000 -0.074 0.000 0.828 113 D CB -0.233 40.532 40.800 -0.059 0.000 0.967 113 D HN 0.137 nan 8.370 nan 0.000 0.464 114 L N 0.312 121.458 121.223 -0.128 0.000 2.316 114 L HA 0.089 4.430 4.340 0.001 0.000 0.207 114 L C 1.142 177.928 176.870 -0.140 0.000 1.070 114 L CA 1.333 56.088 54.840 -0.142 0.000 0.820 114 L CB -0.053 41.921 42.059 -0.141 0.000 0.992 114 L HN -0.268 nan 8.230 nan 0.000 0.466 115 D N 0.183 120.526 120.400 -0.095 0.000 2.224 115 D HA -0.039 4.602 4.640 0.001 0.000 0.205 115 D C 2.237 178.525 176.300 -0.019 0.000 0.965 115 D CA 1.126 55.099 54.000 -0.047 0.000 0.852 115 D CB 0.015 40.807 40.800 -0.014 0.000 0.947 115 D HN 0.426 nan 8.370 nan 0.000 0.494 116 A N 0.899 123.689 122.820 -0.051 0.000 2.042 116 A HA -0.242 4.078 4.320 0.001 0.000 0.222 116 A C 2.083 179.595 177.584 -0.120 0.000 1.167 116 A CA 1.272 53.277 52.037 -0.053 0.000 0.649 116 A CB -0.449 18.513 19.000 -0.064 0.000 0.809 116 A HN 0.144 nan 8.150 nan 0.000 0.457 117 M N -2.226 117.209 119.600 -0.274 0.000 2.117 117 M HA -0.078 4.402 4.480 0.001 0.000 0.262 117 M C 2.123 178.147 176.300 -0.461 0.000 1.065 117 M CA 1.389 56.310 55.300 -0.633 0.000 1.114 117 M CB -1.296 30.488 32.600 -1.361 0.000 1.361 117 M HN 0.538 nan 8.290 nan 0.000 0.408 118 F N 1.911 121.657 119.950 -0.341 0.000 2.098 118 F HA -0.111 4.417 4.527 0.001 0.000 0.294 118 F C 2.139 177.991 175.800 0.088 0.000 1.107 118 F CA 1.389 59.358 58.000 -0.052 0.000 1.234 118 F CB -0.387 38.618 39.000 0.008 0.000 1.002 118 F HN 0.191 nan 8.300 nan 0.000 0.472 119 N N 0.125 118.973 118.700 0.246 0.000 2.166 119 N HA -0.137 4.603 4.740 0.001 0.000 0.186 119 N C 1.889 177.332 175.510 -0.113 0.000 1.019 119 N CA 1.665 54.811 53.050 0.160 0.000 0.856 119 N CB -0.490 38.092 38.487 0.159 0.000 0.993 119 N HN 0.252 nan 8.380 nan 0.000 0.426 120 V N 0.309 120.204 119.914 -0.031 0.000 2.521 120 V HA -0.037 4.084 4.120 0.001 0.000 0.239 120 V C 2.017 178.181 176.094 0.116 0.000 1.053 120 V CA 1.306 63.639 62.300 0.054 0.000 1.073 120 V CB -0.696 31.211 31.823 0.140 0.000 0.746 120 V HN 0.222 nan 8.190 nan 0.000 0.476 121 T N -0.083 114.532 114.554 0.101 0.000 2.881 121 T HA -0.162 4.189 4.350 0.001 0.000 0.270 121 T C 1.946 176.673 174.700 0.046 0.000 1.068 121 T CA 0.963 63.164 62.100 0.167 0.000 1.131 121 T CB -0.201 68.809 68.868 0.238 0.000 0.871 121 T HN 0.223 nan 8.240 nan 0.000 0.479 122 K N 1.201 121.523 120.400 -0.130 0.000 2.103 122 K HA -0.065 4.255 4.320 0.001 0.000 0.207 122 K C 2.394 178.862 176.600 -0.220 0.000 1.048 122 K CA 1.016 57.175 56.287 -0.214 0.000 0.930 122 K CB -0.250 32.056 32.500 -0.324 0.000 0.716 122 K HN 0.403 nan 8.250 nan 0.000 0.444 123 Q N -0.745 118.832 119.800 -0.372 0.000 2.224 123 Q HA -0.054 4.287 4.340 0.001 0.000 0.203 123 Q C 1.603 177.151 176.000 -0.752 0.000 0.970 123 Q CA 1.171 56.571 55.803 -0.673 0.000 0.865 123 Q CB -0.104 28.009 28.738 -1.042 0.000 0.922 123 Q HN 0.367 nan 8.270 nan 0.000 0.445 124 F N -1.430 118.468 119.950 -0.087 0.000 2.706 124 F HA 0.191 4.719 4.527 0.001 0.000 0.308 124 F C 1.651 177.429 175.800 -0.037 0.000 1.095 124 F CA -0.559 57.403 58.000 -0.062 0.000 1.244 124 F CB 0.035 39.009 39.000 -0.043 0.000 1.063 124 F HN -0.053 nan 8.300 nan 0.000 0.582 125 I N 0.911 121.539 120.570 0.097 0.000 2.439 125 I HA -0.091 4.080 4.170 0.001 0.000 0.251 125 I C 2.325 178.464 176.117 0.036 0.000 1.139 125 I CA 1.319 62.657 61.300 0.064 0.000 1.438 125 I CB -0.436 37.586 38.000 0.036 0.000 1.085 125 I HN 0.023 nan 8.210 nan 0.000 0.427 126 A N 0.298 123.127 122.820 0.015 0.000 1.898 126 A HA -0.003 4.318 4.320 0.001 0.000 0.216 126 A C 2.425 180.025 177.584 0.027 0.000 1.181 126 A CA 1.426 53.470 52.037 0.011 0.000 0.620 126 A CB -1.706 17.291 19.000 -0.005 0.000 0.819 126 A HN 0.479 nan 8.150 nan 0.000 0.442 127 G N -0.276 108.550 108.800 0.043 0.000 2.491 127 G HA2 -0.298 3.663 3.960 0.001 0.000 0.218 127 G HA3 -0.298 3.663 3.960 0.001 0.000 0.218 127 G C 1.664 176.605 174.900 0.069 0.000 1.180 127 G CA 1.393 46.529 45.100 0.061 0.000 0.774 127 G HN 0.464 nan 8.290 nan 0.000 0.562 128 M N -0.174 119.469 119.600 0.073 0.000 2.080 128 M HA -0.107 4.373 4.480 0.001 0.000 0.260 128 M C 2.724 179.048 176.300 0.041 0.000 1.068 128 M CA 1.207 56.541 55.300 0.058 0.000 1.109 128 M CB -0.494 32.118 32.600 0.021 0.000 1.342 128 M HN 0.122 nan 8.290 nan 0.000 0.405 129 V N 0.574 120.503 119.914 0.025 0.000 2.343 129 V HA -0.269 3.852 4.120 0.001 0.000 0.247 129 V C 2.903 179.015 176.094 0.029 0.000 1.051 129 V CA 2.516 64.826 62.300 0.018 0.000 1.036 129 V CB -1.629 30.199 31.823 0.009 0.000 0.654 129 V HN 0.657 nan 8.190 nan 0.000 0.451 130 E N 0.637 120.857 120.200 0.033 0.000 2.033 130 E HA -0.293 4.058 4.350 0.001 0.000 0.199 130 E C 2.102 178.729 176.600 0.045 0.000 1.011 130 E CA 1.871 58.291 56.400 0.034 0.000 0.815 130 E CB -0.651 29.067 29.700 0.031 0.000 0.755 130 E HN 0.723 nan 8.360 nan 0.000 0.451 131 R N -0.689 119.849 120.500 0.063 0.000 2.319 131 R HA 0.143 4.484 4.340 0.001 0.000 0.204 131 R C 0.210 176.575 176.300 0.107 0.000 0.954 131 R CA 0.134 56.281 56.100 0.080 0.000 1.066 131 R CB 0.234 30.592 30.300 0.096 0.000 0.991 131 R HN 0.132 nan 8.270 nan 0.000 0.486 132 R N 0.045 120.598 120.500 0.090 0.000 3.405 132 R HA -0.207 4.133 4.340 0.001 0.000 0.258 132 R C -1.005 175.399 176.300 0.173 0.000 1.030 132 R CA 0.947 57.103 56.100 0.094 0.000 0.691 132 R CB -2.084 28.264 30.300 0.080 0.000 1.093 132 R HN 0.307 nan 8.270 nan 0.000 0.448 133 F N -1.569 118.383 119.950 0.003 0.000 2.639 133 F HA 0.576 5.104 4.527 0.001 0.000 0.320 133 F C -0.198 175.601 175.800 -0.003 0.000 1.128 133 F CA 0.246 58.245 58.000 -0.002 0.000 1.037 133 F CB 1.968 40.966 39.000 -0.003 0.000 1.288 133 F HN 0.146 nan 8.300 nan 0.000 0.463 134 G N 4.354 112.586 108.800 -0.947 0.000 2.601 134 G HA2 0.586 4.546 3.960 0.001 0.000 0.291 134 G HA3 0.586 4.546 3.960 0.001 0.000 0.291 134 G C -2.311 172.215 174.900 -0.624 0.000 1.456 134 G CA -1.094 43.623 45.100 -0.638 0.000 0.804 134 G HN 0.487 nan 8.290 nan 0.000 0.499 135 R N 0.554 120.857 120.500 -0.328 0.000 2.468 135 R HA 0.425 4.765 4.340 0.001 0.000 0.302 135 R C -1.081 175.153 176.300 -0.111 0.000 1.041 135 R CA -0.578 55.399 56.100 -0.205 0.000 0.899 135 R CB 1.397 31.620 30.300 -0.129 0.000 1.167 135 R HN 0.483 nan 8.270 nan 0.000 0.483 136 I N 2.914 123.431 120.570 -0.088 0.000 2.355 136 I HA 0.309 4.480 4.170 0.001 0.000 0.288 136 I C -0.168 175.938 176.117 -0.017 0.000 0.999 136 I CA -0.885 60.394 61.300 -0.035 0.000 1.163 136 I CB 2.028 40.028 38.000 -0.001 0.000 1.316 136 I HN 0.065 nan 8.210 nan 0.000 0.454 137 V N 5.846 125.752 119.914 -0.013 0.000 2.326 137 V HA 0.291 4.411 4.120 0.001 0.000 0.281 137 V C -0.183 175.917 176.094 0.010 0.000 1.015 137 V CA -0.782 61.518 62.300 -0.000 0.000 0.823 137 V CB 0.982 32.798 31.823 -0.010 0.000 1.009 137 V HN 0.680 nan 8.190 nan 0.000 0.436 138 N N 5.160 123.885 118.700 0.041 0.000 2.422 138 N HA 0.390 5.131 4.740 0.001 0.000 0.264 138 N C -0.574 174.940 175.510 0.007 0.000 1.063 138 N CA -0.758 52.317 53.050 0.043 0.000 0.959 138 N CB 1.181 39.739 38.487 0.119 0.000 1.087 138 N HN 0.425 nan 8.380 nan 0.000 0.483 139 I N 2.729 123.286 120.570 -0.022 0.000 2.421 139 I HA 0.087 4.257 4.170 0.001 0.000 0.291 139 I C 1.463 177.547 176.117 -0.056 0.000 1.089 139 I CA 0.344 61.622 61.300 -0.037 0.000 1.354 139 I CB -0.362 37.613 38.000 -0.042 0.000 1.413 139 I HN 0.642 nan 8.210 nan 0.000 0.513 140 G N 4.722 113.482 108.800 -0.067 0.000 2.783 140 G HA2 0.428 4.388 3.960 0.001 0.000 0.182 140 G HA3 0.428 4.388 3.960 0.001 0.000 0.182 140 G C -0.437 174.380 174.900 -0.137 0.000 1.516 140 G CA -0.155 44.879 45.100 -0.111 0.000 1.079 140 G HN 0.566 nan 8.290 nan 0.000 0.573 141 S N -3.032 112.573 115.700 -0.158 0.000 2.556 141 S HA 0.187 4.657 4.470 0.001 0.000 0.280 141 S C 0.616 175.141 174.600 -0.126 0.000 1.141 141 S CA 0.149 58.267 58.200 -0.136 0.000 0.883 141 S CB 1.346 64.442 63.200 -0.173 0.000 1.103 141 S HN 1.059 nan 8.310 nan 0.000 0.453 142 V N 4.117 123.980 119.914 -0.086 0.000 2.428 142 V HA -0.203 3.918 4.120 0.001 0.000 0.255 142 V C 1.758 177.786 176.094 -0.110 0.000 1.080 142 V CA 2.834 65.088 62.300 -0.077 0.000 1.083 142 V CB -0.734 31.097 31.823 0.013 0.000 0.665 142 V HN 0.859 nan 8.190 nan 0.000 0.461 143 N N 0.412 119.074 118.700 -0.065 0.000 2.459 143 N HA -0.008 4.733 4.740 0.001 0.000 0.181 143 N C 1.622 177.079 175.510 -0.088 0.000 1.046 143 N CA 1.175 54.211 53.050 -0.024 0.000 0.904 143 N CB -0.469 38.076 38.487 0.097 0.000 0.964 143 N HN 0.598 nan 8.380 nan 0.000 0.444 144 G N -0.677 108.027 108.800 -0.160 0.000 2.511 144 G HA2 -0.094 3.866 3.960 0.001 0.000 0.217 144 G HA3 -0.094 3.866 3.960 0.001 0.000 0.217 144 G C 1.596 176.412 174.900 -0.140 0.000 1.133 144 G CA 0.399 45.406 45.100 -0.155 0.000 0.792 144 G HN 0.245 nan 8.290 nan 0.000 0.539 145 S N 0.614 116.193 115.700 -0.201 0.000 2.348 145 S HA -0.042 4.428 4.470 0.001 0.000 0.219 145 S C 2.236 176.633 174.600 -0.339 0.000 1.033 145 S CA 1.089 59.117 58.200 -0.287 0.000 0.974 145 S CB -0.121 62.811 63.200 -0.447 0.000 0.868 145 S HN 0.648 nan 8.310 nan 0.000 0.459 146 R N 1.425 121.695 120.500 -0.384 0.000 2.312 146 R HA 0.409 4.750 4.340 0.001 0.000 0.205 146 R C 0.745 177.019 176.300 -0.043 0.000 0.904 146 R CA 0.470 56.441 56.100 -0.215 0.000 1.052 146 R CB -0.328 29.875 30.300 -0.163 0.000 1.014 146 R HN 0.285 nan 8.270 nan 0.000 0.503 147 G N 0.421 109.200 108.800 -0.034 0.000 2.764 147 G HA2 0.106 4.066 3.960 0.001 0.000 0.686 147 G HA3 0.106 4.066 3.960 0.001 0.000 0.686 147 G C -0.639 174.308 174.900 0.079 0.000 1.258 147 G CA -0.393 44.722 45.100 0.025 0.000 0.846 147 G HN 0.608 nan 8.290 nan 0.000 0.596 148 A N 1.739 124.627 122.820 0.114 0.000 2.414 148 A HA 0.788 5.108 4.320 0.001 0.000 0.306 148 A C -0.399 177.309 177.584 0.206 0.000 1.054 148 A CA -0.546 51.597 52.037 0.176 0.000 0.724 148 A CB 1.441 20.559 19.000 0.197 0.000 1.267 148 A HN 1.914 nan 8.150 nan 0.000 0.418 149 F N 2.226 122.225 119.950 0.083 0.000 2.571 149 F HA 0.415 4.942 4.527 0.001 0.000 0.384 149 F C 1.432 177.286 175.800 0.091 0.000 1.058 149 F CA 1.667 59.714 58.000 0.079 0.000 1.200 149 F CB 0.409 39.447 39.000 0.063 0.000 1.077 149 F HN 1.349 nan 8.300 nan 0.000 0.558 150 G N 4.322 112.932 108.800 -0.316 0.000 2.176 150 G HA2 -0.253 3.707 3.960 0.001 0.000 0.232 150 G HA3 -0.253 3.707 3.960 0.001 0.000 0.232 150 G C 0.315 175.201 174.900 -0.023 0.000 0.986 150 G CA 0.169 45.141 45.100 -0.214 0.000 0.643 150 G HN 0.610 nan 8.290 nan 0.000 0.522 151 Q N -0.530 119.299 119.800 0.048 0.000 2.215 151 Q HA 0.608 4.948 4.340 0.001 0.000 0.337 151 Q C 1.775 177.867 176.000 0.152 0.000 0.887 151 Q CA 0.239 56.115 55.803 0.121 0.000 1.134 151 Q CB 1.011 29.857 28.738 0.179 0.000 1.303 151 Q HN 0.608 nan 8.270 nan 0.000 0.421 152 A N 1.668 124.594 122.820 0.178 0.000 2.042 152 A HA -0.289 4.032 4.320 0.001 0.000 0.222 152 A C 1.869 179.623 177.584 0.282 0.000 1.167 152 A CA 2.313 54.495 52.037 0.243 0.000 0.649 152 A CB -0.312 18.893 19.000 0.342 0.000 0.809 152 A HN 0.589 nan 8.150 nan 0.000 0.457 153 N N -1.723 117.102 118.700 0.209 0.000 2.220 153 N HA -0.139 4.602 4.740 0.001 0.000 0.182 153 N C 1.685 177.108 175.510 -0.145 0.000 1.023 153 N CA 1.652 54.617 53.050 -0.142 0.000 0.856 153 N CB -0.929 37.481 38.487 -0.128 0.000 0.997 153 N HN 0.469 nan 8.380 nan 0.000 0.429 154 Y N 1.194 121.420 120.300 -0.123 0.000 2.242 154 Y HA 0.168 4.719 4.550 0.001 0.000 0.291 154 Y C 2.532 178.377 175.900 -0.091 0.000 1.137 154 Y CA 1.363 59.395 58.100 -0.113 0.000 1.181 154 Y CB -0.524 37.893 38.460 -0.072 0.000 0.989 154 Y HN 0.206 nan 8.280 nan 0.000 0.527 155 A N -1.070 121.721 122.820 -0.047 0.000 1.898 155 A HA -0.126 4.195 4.320 0.001 0.000 0.216 155 A C 2.416 179.930 177.584 -0.115 0.000 1.181 155 A CA 1.757 53.733 52.037 -0.103 0.000 0.620 155 A CB -1.046 17.957 19.000 0.004 0.000 0.819 155 A HN 0.422 nan 8.150 nan 0.000 0.442 156 S N -0.284 115.368 115.700 -0.081 0.000 2.419 156 S HA 0.015 4.485 4.470 0.001 0.000 0.233 156 S C 2.144 176.661 174.600 -0.139 0.000 1.016 156 S CA 1.072 59.230 58.200 -0.071 0.000 0.974 156 S CB -0.271 62.909 63.200 -0.032 0.000 0.786 156 S HN 0.761 nan 8.310 nan 0.000 0.492 157 A N 1.856 124.543 122.820 -0.223 0.000 1.878 157 A HA 0.025 4.346 4.320 0.001 0.000 0.213 157 A C 2.021 179.479 177.584 -0.210 0.000 1.192 157 A CA 0.824 52.727 52.037 -0.223 0.000 0.619 157 A CB -0.278 18.573 19.000 -0.248 0.000 0.837 157 A HN 0.188 nan 8.150 nan 0.000 0.446 158 K N 0.527 120.740 120.400 -0.312 0.000 2.103 158 K HA -0.065 4.255 4.320 0.001 0.000 0.207 158 K C 2.098 178.615 176.600 -0.139 0.000 1.048 158 K CA 1.427 57.546 56.287 -0.280 0.000 0.930 158 K CB -0.871 31.364 32.500 -0.441 0.000 0.716 158 K HN 0.462 nan 8.250 nan 0.000 0.444 159 A N 0.785 123.539 122.820 -0.110 0.000 1.897 159 A HA 0.004 4.324 4.320 0.001 0.000 0.215 159 A C 2.503 180.098 177.584 0.019 0.000 1.181 159 A CA 1.747 53.767 52.037 -0.029 0.000 0.620 159 A CB -0.977 18.008 19.000 -0.024 0.000 0.821 159 A HN 0.354 nan 8.150 nan 0.000 0.443 160 G N 0.073 108.867 108.800 -0.010 0.000 2.450 160 G HA2 -0.200 3.760 3.960 0.001 0.000 0.220 160 G HA3 -0.200 3.760 3.960 0.001 0.000 0.220 160 G C 1.474 176.413 174.900 0.065 0.000 1.130 160 G CA 1.081 46.193 45.100 0.019 0.000 0.760 160 G HN 0.474 nan 8.290 nan 0.000 0.557 161 I N -0.172 120.421 120.570 0.039 0.000 2.361 161 I HA -0.197 3.973 4.170 0.001 0.000 0.251 161 I C 2.497 178.741 176.117 0.211 0.000 1.133 161 I CA 1.181 62.538 61.300 0.094 0.000 1.413 161 I CB -0.180 37.828 38.000 0.013 0.000 1.073 161 I HN 0.172 nan 8.210 nan 0.000 0.424 162 H N 0.752 119.845 119.070 0.039 0.000 2.395 162 H HA -0.038 4.518 4.556 0.001 0.000 0.299 162 H C 2.164 177.520 175.328 0.047 0.000 1.070 162 H CA 1.429 57.498 56.048 0.035 0.000 1.356 162 H CB -0.475 29.289 29.762 0.003 0.000 1.401 162 H HN 0.234 nan 8.280 nan 0.000 0.524 163 G N -0.586 108.229 108.800 0.025 0.000 2.422 163 G HA2 -0.287 3.674 3.960 0.001 0.000 0.218 163 G HA3 -0.287 3.674 3.960 0.001 0.000 0.218 163 G C 1.731 176.628 174.900 -0.006 0.000 1.146 163 G CA 0.698 45.774 45.100 -0.040 0.000 0.769 163 G HN 0.480 nan 8.290 nan 0.000 0.547 164 F N 2.017 121.941 119.950 -0.043 0.000 2.102 164 F HA -0.071 4.456 4.527 0.001 0.000 0.298 164 F C 2.845 178.625 175.800 -0.034 0.000 1.105 164 F CA 2.109 60.098 58.000 -0.018 0.000 1.239 164 F CB -0.620 38.389 39.000 0.016 0.000 0.991 164 F HN 0.103 nan 8.300 nan 0.000 0.474 165 T N 0.983 115.531 114.554 -0.011 0.000 2.620 165 T HA -0.304 4.047 4.350 0.001 0.000 0.267 165 T C 1.945 176.503 174.700 -0.237 0.000 1.044 165 T CA 2.332 64.370 62.100 -0.103 0.000 1.161 165 T CB -0.354 68.579 68.868 0.109 0.000 0.862 165 T HN 0.272 nan 8.240 nan 0.000 0.438 166 K N 0.090 120.316 120.400 -0.290 0.000 2.026 166 K HA -0.071 4.250 4.320 0.001 0.000 0.208 166 K C 2.678 179.144 176.600 -0.223 0.000 1.048 166 K CA 1.564 57.687 56.287 -0.273 0.000 0.929 166 K CB -0.378 31.923 32.500 -0.331 0.000 0.713 166 K HN 0.235 nan 8.250 nan 0.000 0.439 167 T N 1.701 116.116 114.554 -0.231 0.000 2.788 167 T HA -0.116 4.234 4.350 0.001 0.000 0.268 167 T C 1.669 176.219 174.700 -0.249 0.000 1.044 167 T CA 0.894 62.872 62.100 -0.202 0.000 1.139 167 T CB -0.135 68.632 68.868 -0.168 0.000 0.867 167 T HN 0.035 nan 8.240 nan 0.000 0.454 168 L N 1.415 122.396 121.223 -0.403 0.000 2.027 168 L HA 0.162 4.502 4.340 0.001 0.000 0.206 168 L C 2.665 179.393 176.870 -0.237 0.000 1.074 168 L CA 1.772 56.380 54.840 -0.386 0.000 0.745 168 L CB -1.258 40.421 42.059 -0.634 0.000 0.898 168 L HN 0.220 nan 8.230 nan 0.000 0.433 169 A N -0.460 122.229 122.820 -0.219 0.000 1.892 169 A HA -0.246 4.075 4.320 0.001 0.000 0.218 169 A C 2.301 179.808 177.584 -0.129 0.000 1.188 169 A CA 2.262 54.206 52.037 -0.155 0.000 0.631 169 A CB -1.006 17.911 19.000 -0.139 0.000 0.822 169 A HN 0.495 nan 8.150 nan 0.000 0.447 170 L N -0.935 120.210 121.223 -0.129 0.000 2.046 170 L HA -0.217 4.123 4.340 0.001 0.000 0.208 170 L C 2.641 179.460 176.870 -0.085 0.000 1.077 170 L CA 1.775 56.555 54.840 -0.099 0.000 0.747 170 L CB -0.622 41.381 42.059 -0.094 0.000 0.896 170 L HN 0.513 nan 8.230 nan 0.000 0.432 171 E N -0.680 119.461 120.200 -0.098 0.000 2.152 171 E HA -0.151 4.200 4.350 0.001 0.000 0.192 171 E C 1.892 178.453 176.600 -0.066 0.000 0.983 171 E CA 1.722 58.077 56.400 -0.076 0.000 0.818 171 E CB 0.046 29.698 29.700 -0.081 0.000 0.758 171 E HN 0.568 nan 8.360 nan 0.000 0.467 172 T N -2.500 112.005 114.554 -0.082 0.000 3.023 172 T HA 0.374 4.725 4.350 0.001 0.000 0.253 172 T C 1.899 176.558 174.700 -0.068 0.000 1.038 172 T CA 0.339 62.396 62.100 -0.072 0.000 0.962 172 T CB 0.508 69.323 68.868 -0.089 0.000 1.018 172 T HN 0.084 nan 8.240 nan 0.000 0.521 173 A N 2.566 125.345 122.820 -0.068 0.000 1.903 173 A HA -0.131 4.190 4.320 0.001 0.000 0.219 173 A C 2.228 179.792 177.584 -0.032 0.000 1.191 173 A CA 1.791 53.793 52.037 -0.058 0.000 0.638 173 A CB -0.700 18.265 19.000 -0.058 0.000 0.823 173 A HN 0.508 nan 8.150 nan 0.000 0.451 174 K N -1.067 119.318 120.400 -0.024 0.000 2.551 174 K HA 0.105 4.426 4.320 0.001 0.000 0.192 174 K C 0.841 177.439 176.600 -0.004 0.000 1.027 174 K CA 0.213 56.495 56.287 -0.007 0.000 1.059 174 K CB 0.025 32.521 32.500 -0.006 0.000 0.831 174 K HN 0.377 nan 8.250 nan 0.000 0.508 175 R N -1.084 119.407 120.500 -0.015 0.000 2.629 175 R HA 0.128 4.468 4.340 0.001 0.000 0.386 175 R C 0.287 176.579 176.300 -0.013 0.000 1.071 175 R CA 0.318 56.413 56.100 -0.007 0.000 1.104 175 R CB 1.250 31.544 30.300 -0.011 0.000 1.370 175 R HN 0.256 nan 8.270 nan 0.000 0.574 176 G N 1.308 110.097 108.800 -0.019 0.000 2.148 176 G HA2 -0.278 3.683 3.960 0.001 0.000 0.254 176 G HA3 -0.278 3.683 3.960 0.001 0.000 0.254 176 G C 0.112 174.908 174.900 -0.174 0.000 0.981 176 G CA -0.001 45.083 45.100 -0.027 0.000 0.670 176 G HN 0.278 nan 8.290 nan 0.000 0.528 177 I N 1.641 122.109 120.570 -0.169 0.000 2.404 177 I HA 0.524 4.694 4.170 0.001 0.000 0.293 177 I C 0.652 176.657 176.117 -0.187 0.000 0.992 177 I CA -0.345 60.812 61.300 -0.239 0.000 1.149 177 I CB 2.050 39.953 38.000 -0.161 0.000 1.315 177 I HN 0.228 nan 8.210 nan 0.000 0.446 178 T N 3.128 117.557 114.554 -0.207 0.000 2.855 178 T HA 0.731 5.082 4.350 0.001 0.000 0.281 178 T C -0.608 174.019 174.700 -0.122 0.000 1.007 178 T CA -0.711 61.304 62.100 -0.143 0.000 1.009 178 T CB 1.816 70.611 68.868 -0.123 0.000 0.983 178 T HN 0.214 nan 8.240 nan 0.000 0.455 179 V N 3.986 123.842 119.914 -0.098 0.000 2.444 179 V HA 0.565 4.686 4.120 0.001 0.000 0.294 179 V C -0.576 175.498 176.094 -0.034 0.000 1.022 179 V CA -0.874 61.383 62.300 -0.072 0.000 0.850 179 V CB 1.325 33.081 31.823 -0.111 0.000 0.992 179 V HN 0.952 nan 8.190 nan 0.000 0.426 180 N N 1.816 120.518 118.700 0.003 0.000 2.321 180 N HA 0.531 5.271 4.740 0.001 0.000 0.290 180 N C -0.833 174.717 175.510 0.068 0.000 1.212 180 N CA -0.573 52.502 53.050 0.041 0.000 0.767 180 N CB 2.615 41.117 38.487 0.026 0.000 1.494 180 N HN 0.530 nan 8.380 nan 0.000 0.479 181 T N 0.571 115.178 114.554 0.089 0.000 2.767 181 T HA 0.362 4.712 4.350 0.001 0.000 0.284 181 T C 0.121 174.808 174.700 -0.023 0.000 0.973 181 T CA -0.440 61.682 62.100 0.037 0.000 0.996 181 T CB 1.197 70.067 68.868 0.004 0.000 0.927 181 T HN 0.080 nan 8.240 nan 0.000 0.456 182 V N 3.392 123.296 119.914 -0.018 0.000 2.370 182 V HA 0.369 4.490 4.120 0.001 0.000 0.279 182 V C 0.206 176.274 176.094 -0.044 0.000 1.029 182 V CA -0.519 61.768 62.300 -0.022 0.000 0.870 182 V CB 1.660 33.482 31.823 -0.001 0.000 0.984 182 V HN 0.961 nan 8.190 nan 0.000 0.451 183 S N 7.363 123.031 115.700 -0.054 0.000 2.328 183 S HA 0.375 4.845 4.470 0.001 0.000 0.204 183 S C -2.421 172.155 174.600 -0.040 0.000 1.475 183 S CA -0.947 57.213 58.200 -0.067 0.000 1.148 183 S CB 0.846 63.989 63.200 -0.096 0.000 1.077 183 S HN 0.635 nan 8.310 nan 0.000 0.479 184 P HA 0.262 nan 4.420 nan 0.000 0.274 184 P C 0.629 177.913 177.300 -0.026 0.000 1.231 184 P CA -0.080 63.009 63.100 -0.019 0.000 0.790 184 P CB 0.652 32.339 31.700 -0.021 0.000 0.951 185 G N 0.657 109.465 108.800 0.014 0.000 2.582 185 G HA2 0.268 4.228 3.960 0.001 0.000 0.232 185 G HA3 0.268 4.228 3.960 0.001 0.000 0.232 185 G C -0.810 174.089 174.900 -0.001 0.000 1.458 185 G CA -0.613 44.519 45.100 0.054 0.000 1.062 185 G HN 0.405 nan 8.290 nan 0.000 0.566 186 Y N -0.346 119.974 120.300 0.034 0.000 2.359 186 Y HA 0.448 4.998 4.550 0.000 0.000 0.330 186 Y C 0.650 176.564 175.900 0.023 0.000 1.143 186 Y CA -0.008 58.109 58.100 0.029 0.000 1.318 186 Y CB 0.887 39.363 38.460 0.026 0.000 1.234 186 Y HN -0.031 nan 8.280 nan 0.000 0.522 187 L N 2.471 123.761 121.223 0.111 0.000 2.381 187 L HA 0.537 4.878 4.340 0.001 0.000 0.268 187 L C -0.056 176.855 176.870 0.068 0.000 0.997 187 L CA -1.302 53.578 54.840 0.067 0.000 0.818 187 L CB 2.028 44.101 42.059 0.024 0.000 1.310 187 L HN 0.693 nan 8.230 nan 0.000 0.416 188 A N 1.620 124.474 122.820 0.056 0.000 3.052 188 A HA 0.303 4.624 4.320 0.001 0.000 0.266 188 A C 0.695 178.302 177.584 0.038 0.000 1.855 188 A CA -0.143 51.922 52.037 0.048 0.000 1.473 188 A CB -1.087 17.938 19.000 0.040 0.000 1.038 188 A HN 0.715 nan 8.150 nan 0.000 0.619 189 T N -3.148 111.426 114.554 0.035 0.000 2.862 189 T HA 0.592 4.942 4.350 0.001 0.000 0.276 189 T C 1.403 176.118 174.700 0.025 0.000 0.974 189 T CA -0.086 62.029 62.100 0.025 0.000 0.966 189 T CB 1.377 70.251 68.868 0.010 0.000 1.072 189 T HN 0.636 nan 8.240 nan 0.000 0.538 190 A N 0.787 123.620 122.820 0.021 0.000 1.902 190 A HA 0.168 4.488 4.320 0.001 0.000 0.217 190 A C 2.921 180.513 177.584 0.013 0.000 1.181 190 A CA 2.936 54.984 52.037 0.019 0.000 0.623 190 A CB -1.524 17.489 19.000 0.022 0.000 0.818 190 A HN 1.277 nan 8.150 nan 0.000 0.443 191 M N -0.780 118.823 119.600 0.004 0.000 2.156 191 M HA 0.255 4.736 4.480 0.001 0.000 0.264 191 M C 1.622 177.928 176.300 0.010 0.000 1.067 191 M CA 1.459 56.758 55.300 -0.002 0.000 1.131 191 M CB -1.576 31.012 32.600 -0.020 0.000 1.368 191 M HN 0.177 nan 8.290 nan 0.000 0.416 203 K N -0.269 120.094 120.400 -0.061 0.000 2.425 203 K HA 0.616 4.937 4.320 0.001 0.000 0.201 203 K C 1.283 177.814 176.600 -0.115 0.000 1.128 203 K CA 1.043 57.287 56.287 -0.072 0.000 1.000 203 K CB -0.081 32.384 32.500 -0.059 0.000 0.961 203 K HN 0.254 nan 8.250 nan 0.000 0.555 204 I N 0.791 121.272 120.570 -0.149 0.000 2.522 204 I HA 0.111 4.282 4.170 0.001 0.000 0.240 204 I C 2.349 178.352 176.117 -0.191 0.000 1.078 204 I CA 0.498 61.640 61.300 -0.264 0.000 1.422 204 I CB -0.795 37.006 38.000 -0.332 0.000 1.188 204 I HN 0.139 nan 8.210 nan 0.000 0.442 205 L N 1.246 122.399 121.223 -0.117 0.000 2.043 205 L HA -0.187 4.154 4.340 0.001 0.000 0.212 205 L C -0.364 176.476 176.870 -0.050 0.000 1.075 205 L CA 1.814 56.614 54.840 -0.067 0.000 0.752 205 L CB -2.144 39.891 42.059 -0.041 0.000 0.891 205 L HN 0.212 nan 8.230 nan 0.000 0.432 206 P HA -0.147 nan 4.420 nan 0.000 0.226 206 P C 1.329 178.609 177.300 -0.033 0.000 1.153 206 P CA 0.949 64.028 63.100 -0.036 0.000 0.777 206 P CB -0.028 31.651 31.700 -0.035 0.000 0.794 207 Q N -0.776 118.993 119.800 -0.051 0.000 2.437 207 Q HA 0.020 4.360 4.340 0.001 0.000 0.210 207 Q C 0.333 176.329 176.000 -0.006 0.000 0.972 207 Q CA 0.567 56.348 55.803 -0.036 0.000 0.903 207 Q CB -0.167 28.525 28.738 -0.077 0.000 0.967 207 Q HN 0.324 nan 8.270 nan 0.000 0.486 208 I N 0.544 121.109 120.570 -0.008 0.000 2.437 208 I HA 0.149 4.320 4.170 0.001 0.000 0.279 208 I C -1.995 174.129 176.117 0.012 0.000 1.028 208 I CA -2.115 59.195 61.300 0.016 0.000 1.142 208 I CB 1.727 39.739 38.000 0.020 0.000 1.266 208 I HN -0.178 nan 8.210 nan 0.000 0.461 209 P HA -0.164 nan 4.420 nan 0.000 0.216 209 P C 1.721 179.026 177.300 0.009 0.000 1.150 209 P CA 1.011 64.117 63.100 0.009 0.000 0.843 209 P CB 0.393 32.098 31.700 0.009 0.000 0.787 210 V N -1.409 118.513 119.914 0.015 0.000 2.913 210 V HA -0.010 4.111 4.120 0.001 0.000 0.260 210 V C 1.536 177.637 176.094 0.012 0.000 1.098 210 V CA 1.814 64.122 62.300 0.014 0.000 1.121 210 V CB -1.517 30.318 31.823 0.020 0.000 0.714 210 V HN 0.412 nan 8.190 nan 0.000 0.487 211 G N 1.442 110.249 108.800 0.010 0.000 2.182 211 G HA2 -0.274 3.687 3.960 0.001 0.000 0.248 211 G HA3 -0.274 3.687 3.960 0.001 0.000 0.248 211 G C 0.154 175.058 174.900 0.008 0.000 1.042 211 G CA 0.497 45.600 45.100 0.005 0.000 0.775 211 G HN 0.881 nan 8.290 nan 0.000 0.501 212 R N -1.769 118.740 120.500 0.016 0.000 2.728 212 R HA 0.652 4.992 4.340 0.001 0.000 0.274 212 R C -0.369 175.953 176.300 0.037 0.000 1.032 212 R CA -1.384 54.728 56.100 0.021 0.000 0.866 212 R CB 0.634 30.947 30.300 0.021 0.000 1.263 212 R HN 0.152 nan 8.270 nan 0.000 0.475 213 L N 1.429 122.679 121.223 0.045 0.000 2.461 213 L HA 0.319 4.660 4.340 0.001 0.000 0.272 213 L C 1.063 177.968 176.870 0.059 0.000 1.197 213 L CA 0.191 55.072 54.840 0.069 0.000 0.836 213 L CB 0.391 42.492 42.059 0.070 0.000 1.105 213 L HN 0.916 nan 8.230 nan 0.000 0.477 214 G N 2.211 111.052 108.800 0.067 0.000 2.503 214 G HA2 0.338 4.298 3.960 0.001 0.000 0.257 214 G HA3 0.338 4.298 3.960 0.001 0.000 0.257 214 G C -0.231 174.695 174.900 0.044 0.000 1.214 214 G CA -0.657 44.473 45.100 0.050 0.000 0.839 214 G HN 0.604 nan 8.290 nan 0.000 0.559 215 R N 2.421 122.943 120.500 0.036 0.000 2.357 215 R HA 0.184 4.524 4.340 0.001 0.000 0.296 215 R C -1.623 174.697 176.300 0.033 0.000 1.052 215 R CA -1.485 54.635 56.100 0.034 0.000 0.988 215 R CB 1.424 31.743 30.300 0.031 0.000 1.025 215 R HN 0.276 nan 8.270 nan 0.000 0.469 216 P HA -0.256 nan 4.420 nan 0.000 0.216 216 P C 0.691 178.012 177.300 0.034 0.000 1.154 216 P CA 1.482 64.600 63.100 0.030 0.000 0.865 216 P CB 0.197 31.916 31.700 0.032 0.000 0.789 217 D N -0.720 119.704 120.400 0.039 0.000 2.144 217 D HA -0.177 4.463 4.640 0.001 0.000 0.199 217 D C 1.757 178.083 176.300 0.042 0.000 0.984 217 D CA 1.170 55.196 54.000 0.044 0.000 0.834 217 D CB -0.296 40.530 40.800 0.044 0.000 0.955 217 D HN 0.220 nan 8.370 nan 0.000 0.465 218 E N -0.397 119.825 120.200 0.036 0.000 2.038 218 E HA -0.160 4.191 4.350 0.001 0.000 0.195 218 E C 2.359 178.980 176.600 0.036 0.000 1.000 218 E CA 1.314 57.734 56.400 0.034 0.000 0.803 218 E CB -0.038 29.680 29.700 0.029 0.000 0.750 218 E HN 0.182 nan 8.360 nan 0.000 0.448 219 V N 1.549 121.483 119.914 0.032 0.000 2.392 219 V HA -0.301 3.819 4.120 0.001 0.000 0.249 219 V C 2.364 178.481 176.094 0.038 0.000 1.059 219 V CA 1.821 64.139 62.300 0.030 0.000 1.051 219 V CB -0.878 30.957 31.823 0.020 0.000 0.658 219 V HN 0.330 nan 8.190 nan 0.000 0.455 220 A N 0.162 123.006 122.820 0.041 0.000 1.908 220 A HA -0.163 4.157 4.320 0.001 0.000 0.218 220 A C 2.462 180.086 177.584 0.067 0.000 1.181 220 A CA 2.264 54.331 52.037 0.051 0.000 0.627 220 A CB -0.830 18.203 19.000 0.056 0.000 0.818 220 A HN 0.595 nan 8.150 nan 0.000 0.445 221 A N -0.411 122.449 122.820 0.067 0.000 1.883 221 A HA -0.074 4.247 4.320 0.001 0.000 0.217 221 A C 2.166 179.814 177.584 0.107 0.000 1.186 221 A CA 1.829 53.915 52.037 0.080 0.000 0.624 221 A CB -0.686 18.351 19.000 0.062 0.000 0.822 221 A HN 0.855 nan 8.150 nan 0.000 0.444 222 L N -0.021 121.257 121.223 0.091 0.000 2.046 222 L HA -0.107 4.234 4.340 0.001 0.000 0.208 222 L C 2.192 179.156 176.870 0.155 0.000 1.077 222 L CA 1.750 56.662 54.840 0.121 0.000 0.747 222 L CB -0.420 41.684 42.059 0.075 0.000 0.896 222 L HN 0.443 nan 8.230 nan 0.000 0.432 223 I N -0.215 120.414 120.570 0.099 0.000 2.179 223 I HA -0.298 3.873 4.170 0.001 0.000 0.242 223 I C 2.671 178.836 176.117 0.080 0.000 1.088 223 I CA 1.183 62.528 61.300 0.075 0.000 1.357 223 I CB -0.826 37.199 38.000 0.041 0.000 1.051 223 I HN 0.377 nan 8.210 nan 0.000 0.409 224 A N 0.972 123.849 122.820 0.094 0.000 1.892 224 A HA -0.302 4.019 4.320 0.001 0.000 0.218 224 A C 2.275 179.915 177.584 0.094 0.000 1.188 224 A CA 1.918 54.009 52.037 0.089 0.000 0.631 224 A CB -1.153 17.909 19.000 0.104 0.000 0.822 224 A HN 0.487 nan 8.150 nan 0.000 0.447 225 F N 0.509 120.481 119.950 0.037 0.000 2.126 225 F HA -0.135 4.393 4.527 0.002 0.000 0.299 225 F C 1.836 177.661 175.800 0.041 0.000 1.096 225 F CA 1.737 59.760 58.000 0.038 0.000 1.255 225 F CB -0.280 38.741 39.000 0.034 0.000 0.997 225 F HN 0.141 nan 8.300 nan 0.000 0.479 226 L N -0.840 120.360 121.223 -0.038 0.000 2.275 226 L HA -0.239 4.101 4.340 0.001 0.000 0.215 226 L C 2.092 178.859 176.870 -0.170 0.000 1.119 226 L CA 0.806 55.571 54.840 -0.125 0.000 0.790 226 L CB -0.730 41.345 42.059 0.026 0.000 0.919 226 L HN 0.278 nan 8.230 nan 0.000 0.443 227 C N -1.137 118.097 119.300 -0.110 0.000 2.696 227 C HA 0.093 4.554 4.460 0.001 0.000 0.264 227 C C 1.872 176.844 174.990 -0.030 0.000 1.288 227 C CA -0.373 58.614 59.018 -0.052 0.000 1.717 227 C CB -0.903 26.835 27.740 -0.004 0.000 1.893 227 C HN 0.549 nan 8.230 nan 0.000 0.577 228 S N 0.923 116.545 115.700 -0.131 0.000 2.634 228 S HA 0.127 4.598 4.470 0.001 0.000 0.261 228 S C 0.530 175.078 174.600 -0.086 0.000 1.271 228 S CA 0.027 58.165 58.200 -0.104 0.000 0.985 228 S CB 0.484 63.590 63.200 -0.157 0.000 0.968 228 S HN 0.367 nan 8.310 nan 0.000 0.568 229 D N -0.030 120.353 120.400 -0.029 0.000 2.363 229 D HA 0.024 4.664 4.640 0.001 0.000 0.220 229 D C 0.287 176.576 176.300 -0.019 0.000 0.994 229 D CA 0.564 54.578 54.000 0.022 0.000 0.890 229 D CB -0.130 40.678 40.800 0.014 0.000 0.906 229 D HN 0.531 nan 8.370 nan 0.000 0.530 230 D N -0.094 120.244 120.400 -0.103 0.000 2.340 230 D HA 0.077 4.718 4.640 0.001 0.000 0.220 230 D C 1.022 177.250 176.300 -0.120 0.000 1.039 230 D CA 0.140 54.105 54.000 -0.058 0.000 0.866 230 D CB 0.550 41.385 40.800 0.059 0.000 0.913 230 D HN 0.057 nan 8.370 nan 0.000 0.523 231 A N 0.032 122.693 122.820 -0.265 0.000 2.594 231 A HA 0.438 4.759 4.320 0.001 0.000 0.287 231 A C 1.862 179.423 177.584 -0.038 0.000 1.227 231 A CA -0.006 51.901 52.037 -0.217 0.000 0.952 231 A CB 0.120 18.801 19.000 -0.532 0.000 1.161 231 A HN 0.128 nan 8.150 nan 0.000 0.524 232 G N -1.269 107.547 108.800 0.027 0.000 2.559 232 G HA2 -0.102 3.858 3.960 0.001 0.000 0.216 232 G HA3 -0.102 3.858 3.960 0.001 0.000 0.216 232 G C 0.850 175.845 174.900 0.158 0.000 1.126 232 G CA 0.869 46.010 45.100 0.068 0.000 0.778 232 G HN 0.474 nan 8.290 nan 0.000 0.543 233 F N 0.975 120.927 119.950 0.004 0.000 2.695 233 F HA 0.363 4.890 4.527 -0.001 0.000 0.303 233 F C 0.472 176.285 175.800 0.023 0.000 1.091 233 F CA -0.950 57.059 58.000 0.016 0.000 1.300 233 F CB 0.771 39.790 39.000 0.031 0.000 1.071 233 F HN -0.144 nan 8.300 nan 0.000 0.578 234 V N 1.018 120.948 119.914 0.028 0.000 2.304 234 V HA 0.356 4.477 4.120 0.001 0.000 0.269 234 V C 0.173 176.227 176.094 -0.067 0.000 1.036 234 V CA -0.165 62.118 62.300 -0.027 0.000 0.840 234 V CB 0.740 32.599 31.823 0.061 0.000 1.036 234 V HN 0.123 nan 8.190 nan 0.000 0.466 235 T N 3.021 117.502 114.554 -0.121 0.000 2.912 235 T HA 0.616 4.966 4.350 0.001 0.000 0.299 235 T C 0.606 175.254 174.700 -0.087 0.000 1.052 235 T CA 0.580 62.621 62.100 -0.099 0.000 0.996 235 T CB 1.427 70.225 68.868 -0.117 0.000 1.070 235 T HN 1.391 nan 8.240 nan 0.000 0.465 236 G N 1.978 110.744 108.800 -0.055 0.000 2.160 236 G HA2 0.075 4.036 3.960 0.001 0.000 0.244 236 G HA3 0.075 4.036 3.960 0.001 0.000 0.244 236 G C 0.175 175.106 174.900 0.051 0.000 1.022 236 G CA 0.223 45.294 45.100 -0.048 0.000 0.741 236 G HN 1.173 nan 8.290 nan 0.000 0.508 237 A N -0.584 122.292 122.820 0.094 0.000 2.320 237 A HA 0.718 5.038 4.320 0.001 0.000 0.334 237 A C -0.247 177.423 177.584 0.142 0.000 1.147 237 A CA 0.063 52.169 52.037 0.114 0.000 0.820 237 A CB 1.245 20.271 19.000 0.043 0.000 1.218 237 A HN 0.479 nan 8.150 nan 0.000 0.482 238 D N 1.305 121.707 120.400 0.004 0.000 2.427 238 D HA 0.476 5.116 4.640 0.001 0.000 0.226 238 D C -1.138 175.112 176.300 -0.085 0.000 1.076 238 D CA -0.119 53.756 54.000 -0.209 0.000 0.849 238 D CB 0.370 40.875 40.800 -0.493 0.000 1.052 238 D HN 0.240 nan 8.370 nan 0.000 0.515 239 L N 3.236 124.432 121.223 -0.046 0.000 2.283 239 L HA 0.532 4.872 4.340 0.001 0.000 0.287 239 L C 0.546 177.403 176.870 -0.021 0.000 1.073 239 L CA -0.462 54.371 54.840 -0.012 0.000 0.822 239 L CB 1.202 43.274 42.059 0.021 0.000 1.186 239 L HN 0.456 nan 8.230 nan 0.000 0.436 240 A N 5.193 128.007 122.820 -0.010 0.000 2.289 240 A HA 0.655 4.975 4.320 0.001 0.000 0.298 240 A C -0.194 177.398 177.584 0.014 0.000 1.208 240 A CA -0.250 51.789 52.037 0.003 0.000 0.845 240 A CB 0.283 19.300 19.000 0.029 0.000 1.125 240 A HN 0.757 nan 8.150 nan 0.000 0.517 241 I N 3.332 123.912 120.570 0.016 0.000 2.782 241 I HA 0.307 4.477 4.170 0.001 0.000 0.279 241 I C -0.205 175.932 176.117 0.034 0.000 1.247 241 I CA -0.429 60.884 61.300 0.022 0.000 1.062 241 I CB 0.547 38.558 38.000 0.018 0.000 1.421 241 I HN 0.686 nan 8.210 nan 0.000 0.558 242 N N 3.693 122.422 118.700 0.048 0.000 2.194 242 N HA 0.282 5.023 4.740 0.001 0.000 0.231 242 N C 0.921 176.477 175.510 0.078 0.000 1.247 242 N CA 0.145 53.238 53.050 0.072 0.000 0.884 242 N CB 1.036 39.579 38.487 0.094 0.000 1.146 242 N HN 0.537 nan 8.380 nan 0.000 0.516 243 G N -0.395 108.438 108.800 0.056 0.000 2.153 243 G HA2 -0.078 3.883 3.960 0.001 0.000 0.252 243 G HA3 -0.078 3.883 3.960 0.001 0.000 0.252 243 G C 0.948 175.873 174.900 0.042 0.000 0.994 243 G CA 0.515 45.643 45.100 0.047 0.000 0.698 243 G HN 1.467 nan 8.290 nan 0.000 0.521 244 G N -1.082 107.745 108.800 0.044 0.000 2.157 244 G HA2 -0.277 3.683 3.960 0.001 0.000 0.248 244 G HA3 -0.277 3.683 3.960 0.001 0.000 0.248 244 G C 1.077 176.007 174.900 0.050 0.000 0.979 244 G CA 1.388 46.508 45.100 0.033 0.000 0.650 244 G HN 1.439 nan 8.290 nan 0.000 0.529 245 M N -0.173 119.476 119.600 0.083 0.000 2.279 245 M HA 0.030 4.510 4.480 0.001 0.000 0.264 245 M C 0.884 177.281 176.300 0.161 0.000 1.062 245 M CA 1.563 56.928 55.300 0.109 0.000 1.099 245 M CB 0.006 32.690 32.600 0.141 0.000 1.394 245 M HN 0.421 nan 8.290 nan 0.000 0.426 246 H N 0.100 119.193 119.070 0.037 0.000 2.771 246 H HA 0.485 5.042 4.556 0.002 0.000 0.361 246 H C -1.662 173.675 175.328 0.016 0.000 1.108 246 H CA -0.673 55.391 56.048 0.028 0.000 1.201 246 H CB 1.381 31.162 29.762 0.031 0.000 1.681 246 H HN 0.187 nan 8.280 nan 0.000 0.534 247 M N 1.673 120.961 119.600 -0.519 0.000 2.658 247 M HA 0.263 4.743 4.480 0.001 0.000 0.295 247 M C 0.694 176.712 176.300 -0.470 0.000 1.248 247 M CA -0.914 54.182 55.300 -0.340 0.000 0.843 247 M CB 2.113 34.613 32.600 -0.167 0.000 1.749 247 M HN 0.539 nan 8.290 nan 0.000 0.464 248 S N 0.000 115.571 115.700 -0.215 0.000 2.498 248 S HA 0.000 4.471 4.470 0.001 0.000 0.327 248 S CA 0.000 58.131 58.200 -0.115 0.000 1.107 248 S CB 0.000 63.168 63.200 -0.053 0.000 0.593 248 S HN 0.000 nan 8.310 nan 0.000 0.517