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 3a5l_1_C DATA FIRST_RESID 6 DATA SEQUENCE QALVIDNGSG MCKAGFAGDD APRAVFPSIV GRPRHTGVMX XXXXXDSYVG DATA SEQUENCE DEAQSKRGIL TLKYPIEXGI VTNWDDMEKI WHHTFYNELR VAPEEHPVLL DATA SEQUENCE TEAALNPKAN REKMTQIMFE TFNTPAMYVA IQAVLSLYAS GRTTGIVMDS DATA SEQUENCE GDGVSHTVPI YEGYALPHAI LRLDLAGRDL TDYMMKILTE RGYSFTTTAA DATA SEQUENCE AAIVRDIKEK LAYVALDFEA EMQTAASSSA LEKSYELPDG QVITIGNERF DATA SEQUENCE RCPEALFQPS FLGMESAGIH ETTYNSIMKC DVDIRKDLYG NVVLSGGTTM DATA SEQUENCE FPGIADRMNK ELTALAPSTM KIKIIAPPER KYSVWIGGSI LASLSTFQQM DATA SEQUENCE WISKEEYDES GPSIVHRKCF 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 6 Q HA 0.000 nan 4.340 nan 0.000 0.214 6 Q C 0.000 176.147 176.000 0.244 0.000 1.003 6 Q CA 0.000 55.936 55.803 0.221 0.000 1.022 6 Q CB 0.000 28.909 28.738 0.285 0.000 1.108 7 A N 3.455 126.378 122.820 0.172 0.000 2.386 7 A HA 0.732 5.047 4.320 -0.008 0.000 0.248 7 A C -0.598 177.041 177.584 0.093 0.000 1.082 7 A CA -0.171 51.940 52.037 0.123 0.000 0.789 7 A CB 0.458 19.626 19.000 0.281 0.000 1.025 7 A HN 0.662 nan 8.150 nan 0.000 0.490 8 L N 1.052 122.285 121.223 0.016 0.000 2.330 8 L HA 0.616 4.951 4.340 -0.008 0.000 0.271 8 L C -0.818 176.050 176.870 -0.003 0.000 1.013 8 L CA -0.957 53.840 54.840 -0.071 0.000 0.816 8 L CB 1.849 43.822 42.059 -0.143 0.000 1.287 8 L HN 0.381 nan 8.230 nan 0.000 0.435 9 V N 3.397 123.305 119.914 -0.010 0.000 2.444 9 V HA 0.469 4.584 4.120 -0.008 0.000 0.294 9 V C -0.245 175.909 176.094 0.099 0.000 1.022 9 V CA -0.265 61.993 62.300 -0.070 0.000 0.850 9 V CB 1.884 33.396 31.823 -0.520 0.000 0.992 9 V HN 0.489 nan 8.190 nan 0.000 0.426 10 I N 3.778 124.375 120.570 0.044 0.000 2.410 10 I HA 0.404 4.569 4.170 -0.008 0.000 0.286 10 I C -0.908 175.280 176.117 0.120 0.000 1.009 10 I CA -0.366 60.993 61.300 0.098 0.000 1.111 10 I CB 1.943 39.948 38.000 0.009 0.000 1.262 10 I HN 0.521 nan 8.210 nan 0.000 0.443 11 D N 6.754 127.262 120.400 0.180 0.000 2.443 11 D HA 0.152 4.788 4.640 -0.008 0.000 0.221 11 D C -0.399 175.958 176.300 0.094 0.000 1.097 11 D CA -0.399 53.687 54.000 0.142 0.000 0.865 11 D CB 0.647 41.564 40.800 0.195 0.000 1.034 11 D HN 0.320 nan 8.370 nan 0.000 0.511 12 N N 3.233 122.002 118.700 0.114 0.000 2.466 12 N HA 0.230 4.966 4.740 -0.008 0.000 0.263 12 N C 0.328 175.852 175.510 0.022 0.000 1.178 12 N CA -0.107 52.988 53.050 0.075 0.000 0.983 12 N CB 1.146 39.732 38.487 0.166 0.000 1.331 12 N HN 0.397 nan 8.380 nan 0.000 0.500 13 G N 0.221 109.005 108.800 -0.026 0.000 2.400 13 G HA2 0.186 4.141 3.960 -0.008 0.000 0.301 13 G HA3 0.186 4.141 3.960 -0.008 0.000 0.301 13 G C 1.041 175.919 174.900 -0.037 0.000 1.154 13 G CA -0.614 44.476 45.100 -0.017 0.000 0.852 13 G HN 0.388 nan 8.290 nan 0.000 0.511 14 S N 1.336 117.026 115.700 -0.017 0.000 2.380 14 S HA -0.170 4.295 4.470 -0.008 0.000 0.229 14 S C 2.139 176.726 174.600 -0.023 0.000 1.043 14 S CA 1.681 59.867 58.200 -0.022 0.000 1.038 14 S CB -0.390 62.799 63.200 -0.019 0.000 0.872 14 S HN 0.882 nan 8.310 nan 0.000 0.456 15 G N 0.650 109.434 108.800 -0.027 0.000 2.742 15 G HA2 0.405 4.361 3.960 -0.008 0.000 0.204 15 G HA3 0.405 4.361 3.960 -0.008 0.000 0.204 15 G C 0.370 175.242 174.900 -0.046 0.000 1.126 15 G CA -0.183 44.906 45.100 -0.019 0.000 0.829 15 G HN 0.300 nan 8.290 nan 0.000 0.574 16 M N 0.790 120.347 119.600 -0.072 0.000 2.311 16 M HA 0.369 4.845 4.480 -0.008 0.000 0.325 16 M C -1.001 175.168 176.300 -0.218 0.000 1.061 16 M CA -1.108 54.113 55.300 -0.132 0.000 0.957 16 M CB 1.199 33.764 32.600 -0.060 0.000 1.646 16 M HN 0.070 nan 8.290 nan 0.000 0.434 17 C N 4.316 123.330 119.300 -0.478 0.000 2.369 17 C HA 0.627 5.082 4.460 -0.008 0.000 0.358 17 C C -0.151 174.569 174.990 -0.451 0.000 1.274 17 C CA -0.313 58.380 59.018 -0.541 0.000 1.935 17 C CB -0.170 27.006 27.740 -0.941 0.000 2.431 17 C HN 0.806 nan 8.230 nan 0.000 0.545 18 K N 3.986 124.274 120.400 -0.186 0.000 2.274 18 K HA 0.786 5.101 4.320 -0.008 0.000 0.262 18 K C -0.434 176.141 176.600 -0.042 0.000 0.961 18 K CA 0.157 56.344 56.287 -0.166 0.000 0.833 18 K CB 1.705 34.151 32.500 -0.089 0.000 1.102 18 K HN 0.888 nan 8.250 nan 0.000 0.436 19 A N 1.475 124.207 122.820 -0.146 0.000 2.498 19 A HA 0.946 5.261 4.320 -0.008 0.000 0.298 19 A C -0.501 176.999 177.584 -0.140 0.000 1.075 19 A CA -0.189 51.852 52.037 0.008 0.000 0.714 19 A CB 1.793 20.809 19.000 0.026 0.000 1.299 19 A HN 0.709 nan 8.150 nan 0.000 0.407 20 G N -0.692 108.114 108.800 0.011 0.000 2.341 20 G HA2 0.541 4.496 3.960 -0.008 0.000 0.299 20 G HA3 0.541 4.496 3.960 -0.008 0.000 0.299 20 G C -1.872 172.997 174.900 -0.051 0.000 1.274 20 G CA -0.625 44.453 45.100 -0.037 0.000 0.853 20 G HN 0.679 nan 8.290 nan 0.000 0.493 21 F N 1.311 121.488 119.950 0.377 0.000 2.467 21 F HA 0.674 5.196 4.527 -0.007 0.000 0.336 21 F C 0.914 176.859 175.800 0.242 0.000 1.123 21 F CA -0.326 57.798 58.000 0.206 0.000 0.964 21 F CB 2.167 41.218 39.000 0.085 0.000 1.136 21 F HN 0.706 nan 8.300 nan 0.000 0.447 22 A N 2.201 125.152 122.820 0.219 0.000 2.584 22 A HA 0.388 4.703 4.320 -0.008 0.000 0.239 22 A C 1.283 178.956 177.584 0.147 0.000 1.043 22 A CA 1.098 53.184 52.037 0.081 0.000 0.756 22 A CB -0.768 18.272 19.000 0.066 0.000 0.963 22 A HN 1.623 nan 8.150 nan 0.000 0.511 23 G N 2.129 110.991 108.800 0.103 0.000 2.259 23 G HA2 -0.167 3.788 3.960 -0.008 0.000 0.217 23 G HA3 -0.167 3.788 3.960 -0.008 0.000 0.217 23 G C -0.061 174.934 174.900 0.159 0.000 1.001 23 G CA 0.257 45.422 45.100 0.108 0.000 0.627 23 G HN 0.804 nan 8.290 nan 0.000 0.501 24 D N 1.174 121.742 120.400 0.280 0.000 2.313 24 D HA 0.455 5.090 4.640 -0.008 0.000 0.247 24 D C 1.072 177.579 176.300 0.345 0.000 1.094 24 D CA 0.189 54.358 54.000 0.281 0.000 0.925 24 D CB 1.055 42.046 40.800 0.318 0.000 1.188 24 D HN 0.318 nan 8.370 nan 0.000 0.430 25 D N -0.436 120.094 120.400 0.218 0.000 2.336 25 D HA 0.230 4.865 4.640 -0.008 0.000 0.229 25 D C -0.211 176.226 176.300 0.227 0.000 1.061 25 D CA -0.291 53.845 54.000 0.227 0.000 0.875 25 D CB 0.075 40.955 40.800 0.133 0.000 0.904 25 D HN 0.298 nan 8.370 nan 0.000 0.525 26 A N 0.152 123.005 122.820 0.055 0.000 2.605 26 A HA 0.564 4.879 4.320 -0.008 0.000 0.294 26 A C -3.000 173.938 177.584 -1.077 0.000 1.062 26 A CA -1.430 50.409 52.037 -0.331 0.000 0.682 26 A CB 1.081 19.983 19.000 -0.164 0.000 1.278 26 A HN -0.066 nan 8.150 nan 0.000 0.410 27 P HA 0.200 nan 4.420 nan 0.000 0.268 27 P C 0.240 177.061 177.300 -0.798 0.000 1.204 27 P CA 0.035 62.101 63.100 -1.724 0.000 0.768 27 P CB 0.916 31.656 31.700 -1.599 0.000 0.842 28 R N 2.645 122.851 120.500 -0.490 0.000 2.193 28 R HA 0.181 4.516 4.340 -0.008 0.000 0.213 28 R C 0.376 176.585 176.300 -0.151 0.000 1.055 28 R CA 0.952 56.941 56.100 -0.186 0.000 0.995 28 R CB -0.236 30.098 30.300 0.056 0.000 0.893 28 R HN 0.635 nan 8.270 nan 0.000 0.459 29 A N -0.637 122.072 122.820 -0.185 0.000 2.455 29 A HA 0.634 4.949 4.320 -0.008 0.000 0.300 29 A C -1.569 175.999 177.584 -0.026 0.000 1.040 29 A CA -0.681 51.342 52.037 -0.023 0.000 0.697 29 A CB 2.039 21.097 19.000 0.097 0.000 1.265 29 A HN -0.043 nan 8.150 nan 0.000 0.407 30 V N 3.021 122.970 119.914 0.059 0.000 2.524 30 V HA 0.688 4.803 4.120 -0.008 0.000 0.297 30 V C -0.995 175.184 176.094 0.142 0.000 1.035 30 V CA -0.346 61.951 62.300 -0.006 0.000 0.867 30 V CB 0.534 32.341 31.823 -0.028 0.000 1.004 30 V HN 0.975 nan 8.190 nan 0.000 0.426 31 F N 3.774 123.727 119.950 0.004 0.000 2.626 31 F HA 0.951 5.473 4.527 -0.008 0.000 0.311 31 F C -3.141 172.661 175.800 0.004 0.000 1.088 31 F CA -3.199 54.810 58.000 0.015 0.000 0.949 31 F CB 1.596 40.619 39.000 0.039 0.000 1.322 31 F HN 0.223 nan 8.300 nan 0.000 0.461 32 P HA 0.175 nan 4.420 nan 0.000 0.271 32 P C -0.663 176.661 177.300 0.041 0.000 1.216 32 P CA -0.310 62.816 63.100 0.044 0.000 0.771 32 P CB 1.129 32.878 31.700 0.083 0.000 0.864 33 S N 3.210 118.886 115.700 -0.040 0.000 4.139 33 S HA 0.292 4.757 4.470 -0.008 0.000 0.215 33 S C 0.357 174.944 174.600 -0.022 0.000 1.390 33 S CA -0.165 58.002 58.200 -0.054 0.000 0.885 33 S CB -1.162 61.977 63.200 -0.102 0.000 1.560 33 S HN 0.308 nan 8.310 nan 0.000 0.449 34 I N 1.675 122.227 120.570 -0.029 0.000 2.499 34 I HA 0.394 4.559 4.170 -0.008 0.000 0.288 34 I C -0.648 175.379 176.117 -0.149 0.000 1.048 34 I CA -0.931 60.282 61.300 -0.145 0.000 1.062 34 I CB 2.062 39.996 38.000 -0.110 0.000 1.238 34 I HN 0.060 nan 8.210 nan 0.000 0.426 35 V N 4.324 124.112 119.914 -0.209 0.000 2.435 35 V HA 0.691 4.807 4.120 -0.008 0.000 0.290 35 V C 0.451 176.460 176.094 -0.141 0.000 1.030 35 V CA -0.481 61.735 62.300 -0.140 0.000 0.881 35 V CB 1.695 33.449 31.823 -0.115 0.000 0.983 35 V HN 0.903 nan 8.190 nan 0.000 0.445 36 G N 4.309 113.081 108.800 -0.047 0.000 2.478 36 G HA2 0.682 4.637 3.960 -0.008 0.000 0.317 36 G HA3 0.682 4.637 3.960 -0.008 0.000 0.317 36 G C -0.669 174.265 174.900 0.057 0.000 1.259 36 G CA -0.716 44.380 45.100 -0.007 0.000 0.933 36 G HN 0.601 nan 8.290 nan 0.000 0.478 37 R N 2.837 123.350 120.500 0.021 0.000 2.670 37 R HA 0.395 4.731 4.340 -0.008 0.000 0.289 37 R C -2.642 173.684 176.300 0.043 0.000 0.965 37 R CA -1.998 54.126 56.100 0.040 0.000 0.899 37 R CB 2.674 32.977 30.300 0.005 0.000 1.173 37 R HN 0.328 nan 8.270 nan 0.000 0.456 38 P HA -0.037 nan 4.420 nan 0.000 0.257 38 P C 0.202 177.516 177.300 0.023 0.000 1.189 38 P CA 0.236 63.364 63.100 0.047 0.000 0.780 38 P CB 0.618 32.352 31.700 0.057 0.000 0.772 39 R N 3.387 123.895 120.500 0.013 0.000 2.168 39 R HA -0.237 4.098 4.340 -0.008 0.000 0.242 39 R C 1.358 177.664 176.300 0.010 0.000 1.123 39 R CA 2.522 58.627 56.100 0.009 0.000 0.928 39 R CB -1.365 28.938 30.300 0.005 0.000 0.873 39 R HN 0.743 nan 8.270 nan 0.000 0.434 40 H N -1.599 117.477 119.070 0.011 0.000 2.541 40 H HA 0.601 5.153 4.556 -0.008 0.000 0.316 40 H C -0.032 175.304 175.328 0.013 0.000 1.043 40 H CA -0.301 55.753 56.048 0.011 0.000 1.232 40 H CB 0.331 nan 29.762 nan 0.000 1.406 40 H HN 0.623 nan 8.280 nan 0.000 0.469 41 T N 0.822 115.383 114.554 0.013 0.000 2.907 41 T HA 0.494 4.839 4.350 -0.008 0.000 0.298 41 T C 1.635 176.342 174.700 0.013 0.000 1.017 41 T CA 0.072 62.180 62.100 0.014 0.000 1.118 41 T CB -0.313 nan 68.868 nan 0.000 0.948 41 T HN 2.100 nan 8.240 nan 0.000 0.531 42 G N -0.267 108.542 108.800 0.014 0.000 2.356 42 G HA2 0.124 4.080 3.960 -0.008 0.000 0.296 42 G HA3 0.124 4.080 3.960 -0.008 0.000 0.296 42 G C 0.738 175.644 174.900 0.011 0.000 1.022 42 G CA 0.655 45.763 45.100 0.012 0.000 0.961 42 G HN 2.001 nan 8.290 nan 0.000 0.510 43 V N -3.527 116.394 119.914 0.012 0.000 3.605 43 V HA 0.832 4.947 4.120 -0.008 0.000 0.284 43 V C 1.313 177.414 176.094 0.011 0.000 1.386 43 V CA 2.359 64.665 62.300 0.010 0.000 1.053 43 V CB -0.263 nan 31.823 nan 0.000 0.857 43 V HN 1.878 nan 8.190 nan 0.000 0.436 52 S N 0.353 115.922 115.700 -0.217 0.000 2.596 52 S HA 0.824 5.289 4.470 -0.008 0.000 0.270 52 S C -1.721 172.607 174.600 -0.453 0.000 1.155 52 S CA -0.700 57.393 58.200 -0.178 0.000 0.827 52 S CB 1.600 64.736 63.200 -0.106 0.000 1.130 52 S HN 0.337 nan 8.310 nan 0.000 0.467 53 Y N -0.389 119.885 120.300 -0.044 0.000 2.477 53 Y HA 0.701 5.246 4.550 -0.009 0.000 0.347 53 Y C -0.522 175.309 175.900 -0.114 0.000 0.981 53 Y CA -0.927 57.138 58.100 -0.058 0.000 1.033 53 Y CB 2.330 40.759 38.460 -0.052 0.000 1.245 53 Y HN 0.680 nan 8.280 nan 0.000 0.455 54 V N 2.191 122.058 119.914 -0.079 0.000 2.680 54 V HA 0.878 4.993 4.120 -0.008 0.000 0.309 54 V C 0.400 176.274 176.094 -0.366 0.000 1.052 54 V CA -0.046 62.088 62.300 -0.277 0.000 0.908 54 V CB 1.070 32.619 31.823 -0.457 0.000 1.001 54 V HN 1.113 nan 8.190 nan 0.000 0.431 55 G N 3.625 112.334 108.800 -0.151 0.000 2.503 55 G HA2 -0.201 3.754 3.960 -0.008 0.000 0.235 55 G HA3 -0.201 3.754 3.960 -0.008 0.000 0.235 55 G C 0.368 175.277 174.900 0.015 0.000 1.179 55 G CA 0.394 45.485 45.100 -0.016 0.000 0.944 55 G HN 0.572 nan 8.290 nan 0.000 0.580 56 D N 0.451 120.874 120.400 0.038 0.000 2.097 56 D HA -0.045 4.590 4.640 -0.008 0.000 0.197 56 D C 2.114 178.422 176.300 0.012 0.000 0.984 56 D CA 1.373 55.395 54.000 0.038 0.000 0.826 56 D CB -0.246 40.587 40.800 0.054 0.000 0.973 56 D HN 0.568 nan 8.370 nan 0.000 0.460 57 E N 0.615 120.825 120.200 0.017 0.000 2.114 57 E HA -0.218 4.127 4.350 -0.008 0.000 0.199 57 E C 2.016 178.590 176.600 -0.043 0.000 1.008 57 E CA 1.081 57.489 56.400 0.012 0.000 0.810 57 E CB 0.019 29.783 29.700 0.108 0.000 0.739 57 E HN 0.159 nan 8.360 nan 0.000 0.456 58 A N 0.624 123.442 122.820 -0.004 0.000 1.902 58 A HA -0.246 4.069 4.320 -0.008 0.000 0.217 58 A C 2.053 179.608 177.584 -0.049 0.000 1.181 58 A CA 1.718 53.740 52.037 -0.024 0.000 0.623 58 A CB -0.479 18.517 19.000 -0.006 0.000 0.818 58 A HN 0.178 nan 8.150 nan 0.000 0.443 59 Q N 0.527 120.314 119.800 -0.022 0.000 1.993 59 Q HA -0.126 4.209 4.340 -0.008 0.000 0.202 59 Q C 2.246 178.233 176.000 -0.022 0.000 0.984 59 Q CA 2.383 58.182 55.803 -0.007 0.000 0.837 59 Q CB -0.585 28.166 28.738 0.021 0.000 0.902 59 Q HN 0.588 nan 8.270 nan 0.000 0.423 60 S N 0.651 116.334 115.700 -0.029 0.000 2.389 60 S HA -0.208 4.257 4.470 -0.008 0.000 0.231 60 S C 1.231 175.788 174.600 -0.070 0.000 1.052 60 S CA 1.898 60.073 58.200 -0.042 0.000 1.053 60 S CB -0.307 62.865 63.200 -0.046 0.000 0.886 60 S HN 0.391 nan 8.310 nan 0.000 0.456 61 K N 0.997 121.326 120.400 -0.118 0.000 2.500 61 K HA 0.159 4.474 4.320 -0.008 0.000 0.206 61 K C 1.789 178.319 176.600 -0.115 0.000 1.034 61 K CA -0.212 55.980 56.287 -0.160 0.000 1.179 61 K CB 0.169 32.475 32.500 -0.324 0.000 0.884 61 K HN 0.361 nan 8.250 nan 0.000 0.493 62 R N 0.513 120.972 120.500 -0.068 0.000 2.148 62 R HA -0.064 4.271 4.340 -0.008 0.000 0.223 62 R C 1.718 178.001 176.300 -0.028 0.000 1.088 62 R CA 1.464 57.539 56.100 -0.040 0.000 0.985 62 R CB -0.394 29.900 30.300 -0.011 0.000 0.880 62 R HN 0.169 nan 8.270 nan 0.000 0.451 63 G N 2.381 111.163 108.800 -0.029 0.000 2.442 63 G HA2 -0.223 3.732 3.960 -0.008 0.000 0.219 63 G HA3 -0.223 3.732 3.960 -0.008 0.000 0.219 63 G C 1.510 176.397 174.900 -0.022 0.000 1.141 63 G CA 1.059 46.147 45.100 -0.019 0.000 0.763 63 G HN 0.571 nan 8.290 nan 0.000 0.554 64 I N -2.225 118.322 120.570 -0.039 0.000 3.928 64 I HA 0.489 4.654 4.170 -0.008 0.000 0.335 64 I C 0.019 176.117 176.117 -0.032 0.000 1.325 64 I CA -0.371 60.908 61.300 -0.035 0.000 1.107 64 I CB 0.165 38.138 38.000 -0.044 0.000 1.014 64 I HN -0.121 nan 8.210 nan 0.000 0.400 65 L N 0.761 121.962 121.223 -0.036 0.000 2.322 65 L HA 0.536 4.871 4.340 -0.008 0.000 0.269 65 L C -0.157 176.704 176.870 -0.015 0.000 1.012 65 L CA -0.682 54.144 54.840 -0.022 0.000 0.815 65 L CB 2.011 44.050 42.059 -0.035 0.000 1.295 65 L HN -0.037 nan 8.230 nan 0.000 0.438 66 T N 3.068 117.615 114.554 -0.012 0.000 2.733 66 T HA 0.497 4.842 4.350 -0.008 0.000 0.294 66 T C -0.171 174.492 174.700 -0.060 0.000 0.956 66 T CA -0.350 61.738 62.100 -0.020 0.000 0.987 66 T CB 0.400 69.262 68.868 -0.010 0.000 0.920 66 T HN 0.231 nan 8.240 nan 0.000 0.470 67 L N 3.867 125.032 121.223 -0.097 0.000 2.295 67 L HA 0.531 4.866 4.340 -0.008 0.000 0.285 67 L C 0.401 177.025 176.870 -0.411 0.000 1.035 67 L CA -0.704 53.984 54.840 -0.253 0.000 0.806 67 L CB 1.253 43.151 42.059 -0.268 0.000 1.214 67 L HN 0.392 nan 8.230 nan 0.000 0.426 68 K N 2.400 122.509 120.400 -0.486 0.000 2.203 68 K HA 0.499 4.814 4.320 -0.008 0.000 0.251 68 K C -1.603 174.572 176.600 -0.708 0.000 0.944 68 K CA -0.653 55.353 56.287 -0.469 0.000 0.829 68 K CB 1.912 34.301 32.500 -0.186 0.000 1.125 68 K HN 0.266 nan 8.250 nan 0.000 0.430 69 Y N 2.121 122.387 120.300 -0.058 0.000 2.712 69 Y HA 0.224 4.776 4.550 0.003 0.000 0.328 69 Y C -1.744 174.093 175.900 -0.105 0.000 0.995 69 Y CA -2.506 55.550 58.100 -0.074 0.000 1.283 69 Y CB 0.674 39.099 38.460 -0.059 0.000 1.092 69 Y HN 0.509 nan 8.280 nan 0.000 0.519 70 P HA 0.015 nan 4.420 nan 0.000 0.237 70 P C 0.340 177.531 177.300 -0.182 0.000 1.178 70 P CA 1.209 64.215 63.100 -0.157 0.000 0.766 70 P CB 0.758 32.316 31.700 -0.237 0.000 0.876 71 I N -0.024 120.480 120.570 -0.110 0.000 2.860 71 I HA 0.123 4.288 4.170 -0.008 0.000 0.331 71 I C 0.646 176.736 176.117 -0.044 0.000 1.447 71 I CA -0.573 60.665 61.300 -0.103 0.000 0.847 71 I CB 0.339 38.274 38.000 -0.108 0.000 1.938 71 I HN -0.026 nan 8.210 nan 0.000 0.564 75 I N 2.489 123.065 120.570 0.010 0.000 2.412 75 I HA 0.442 4.607 4.170 -0.008 0.000 0.296 75 I C 0.477 176.538 176.117 -0.094 0.000 0.987 75 I CA -1.412 59.888 61.300 0.000 0.000 1.180 75 I CB 1.517 39.533 38.000 0.026 0.000 1.340 75 I HN -0.205 nan 8.210 nan 0.000 0.455 76 V N 5.840 125.644 119.914 -0.183 0.000 2.450 76 V HA 0.026 4.141 4.120 -0.008 0.000 0.281 76 V C 1.541 177.370 176.094 -0.442 0.000 1.019 76 V CA 0.359 62.376 62.300 -0.471 0.000 1.062 76 V CB 0.379 31.600 31.823 -1.004 0.000 0.979 76 V HN 0.992 nan 8.190 nan 0.000 0.477 77 T N 0.377 114.723 114.554 -0.347 0.000 3.060 77 T HA 0.114 4.459 4.350 -0.008 0.000 0.249 77 T C 0.615 175.150 174.700 -0.274 0.000 1.079 77 T CA -0.040 61.919 62.100 -0.235 0.000 1.013 77 T CB -0.014 68.786 68.868 -0.113 0.000 0.975 77 T HN 0.545 nan 8.240 nan 0.000 0.518 78 N N -0.719 117.716 118.700 -0.442 0.000 2.542 78 N HA 0.161 4.897 4.740 -0.008 0.000 0.288 78 N C -1.017 174.268 175.510 -0.375 0.000 1.115 78 N CA -0.490 52.383 53.050 -0.296 0.000 0.924 78 N CB 1.180 39.578 38.487 -0.150 0.000 1.526 78 N HN 0.211 nan 8.380 nan 0.000 0.515 79 W N 1.731 123.036 121.300 0.008 0.000 2.523 79 W HA 0.098 4.755 4.660 -0.003 0.000 0.278 79 W C 1.613 178.144 176.519 0.021 0.000 1.236 79 W CA 0.142 57.501 57.345 0.023 0.000 1.306 79 W CB 0.364 29.867 29.460 0.071 0.000 1.101 79 W HN 0.498 nan 8.180 nan 0.000 0.577 80 D N 0.531 121.043 120.400 0.186 0.000 2.117 80 D HA -0.173 4.462 4.640 -0.008 0.000 0.197 80 D C 1.356 177.686 176.300 0.050 0.000 0.987 80 D CA 1.556 55.624 54.000 0.114 0.000 0.829 80 D CB -0.549 40.295 40.800 0.074 0.000 0.961 80 D HN 0.168 nan 8.370 nan 0.000 0.460 81 D N 0.275 120.663 120.400 -0.020 0.000 2.144 81 D HA -0.101 4.534 4.640 -0.008 0.000 0.200 81 D C 2.020 178.236 176.300 -0.139 0.000 0.978 81 D CA 0.449 54.402 54.000 -0.078 0.000 0.833 81 D CB -0.270 40.461 40.800 -0.115 0.000 0.961 81 D HN 0.082 nan 8.370 nan 0.000 0.470 82 M N 0.978 120.440 119.600 -0.231 0.000 2.149 82 M HA -0.144 4.331 4.480 -0.008 0.000 0.261 82 M C 1.819 177.901 176.300 -0.364 0.000 1.064 82 M CA 1.468 56.484 55.300 -0.472 0.000 1.102 82 M CB -0.157 32.048 32.600 -0.657 0.000 1.369 82 M HN -0.080 nan 8.290 nan 0.000 0.408 83 E N -0.740 119.499 120.200 0.064 0.000 2.110 83 E HA -0.213 4.132 4.350 -0.008 0.000 0.193 83 E C 1.827 178.664 176.600 0.395 0.000 0.988 83 E CA 0.993 57.636 56.400 0.404 0.000 0.804 83 E CB 0.126 30.037 29.700 0.353 0.000 0.745 83 E HN 0.308 nan 8.360 nan 0.000 0.458 84 K N 0.549 121.059 120.400 0.182 0.000 2.026 84 K HA -0.132 4.183 4.320 -0.008 0.000 0.208 84 K C 2.117 178.833 176.600 0.192 0.000 1.048 84 K CA 0.894 57.283 56.287 0.169 0.000 0.929 84 K CB -0.485 32.041 32.500 0.044 0.000 0.713 84 K HN 0.267 nan 8.250 nan 0.000 0.439 85 I N -0.340 120.255 120.570 0.042 0.000 2.194 85 I HA -0.298 3.867 4.170 -0.008 0.000 0.246 85 I C 2.259 178.451 176.117 0.126 0.000 1.093 85 I CA 1.415 62.740 61.300 0.042 0.000 1.355 85 I CB -0.665 37.231 38.000 -0.174 0.000 1.046 85 I HN 0.215 nan 8.210 nan 0.000 0.413 86 W N 0.637 122.002 121.300 0.108 0.000 2.388 86 W HA -0.144 4.513 4.660 -0.005 0.000 0.294 86 W C 2.680 179.023 176.519 -0.293 0.000 1.212 86 W CA 0.946 58.149 57.345 -0.236 0.000 1.271 86 W CB -1.369 27.915 29.460 -0.294 0.000 1.126 86 W HN 0.337 nan 8.180 nan 0.000 0.535 87 H N -0.680 118.615 119.070 0.376 0.000 2.321 87 H HA -0.203 4.348 4.556 -0.008 0.000 0.300 87 H C 2.103 177.638 175.328 0.345 0.000 1.087 87 H CA 2.403 58.778 56.048 0.545 0.000 1.319 87 H CB -0.411 29.709 29.762 0.598 0.000 1.379 87 H HN 0.185 nan 8.280 nan 0.000 0.501 88 H N 0.028 119.252 119.070 0.256 0.000 2.353 88 H HA -0.095 4.457 4.556 -0.007 0.000 0.300 88 H C 2.081 177.330 175.328 -0.133 0.000 1.090 88 H CA 2.507 58.580 56.048 0.043 0.000 1.327 88 H CB -0.074 29.644 29.762 -0.074 0.000 1.383 88 H HN 0.246 nan 8.280 nan 0.000 0.508 89 T N 0.175 114.703 114.554 -0.044 0.000 2.607 89 T HA -0.211 4.134 4.350 -0.008 0.000 0.267 89 T C 1.817 176.337 174.700 -0.299 0.000 1.049 89 T CA 1.887 63.904 62.100 -0.137 0.000 1.162 89 T CB -0.689 68.129 68.868 -0.082 0.000 0.863 89 T HN 0.302 nan 8.240 nan 0.000 0.424 90 F N -0.447 119.345 119.950 -0.263 0.000 2.102 90 F HA -0.096 4.427 4.527 -0.007 0.000 0.298 90 F C 2.259 177.730 175.800 -0.548 0.000 1.105 90 F CA 1.130 58.828 58.000 -0.502 0.000 1.239 90 F CB -0.345 38.187 39.000 -0.780 0.000 0.991 90 F HN 0.191 nan 8.300 nan 0.000 0.474 91 Y N -0.939 119.307 120.300 -0.090 0.000 2.396 91 Y HA 0.025 4.570 4.550 -0.008 0.000 0.292 91 Y C 1.961 177.765 175.900 -0.160 0.000 1.128 91 Y CA 0.819 58.842 58.100 -0.129 0.000 1.194 91 Y CB -0.433 37.900 38.460 -0.213 0.000 1.124 91 Y HN -0.052 nan 8.280 nan 0.000 0.543 92 N N -0.466 118.130 118.700 -0.174 0.000 2.220 92 N HA -0.101 4.634 4.740 -0.008 0.000 0.182 92 N C 1.480 176.774 175.510 -0.359 0.000 1.023 92 N CA 1.032 53.878 53.050 -0.339 0.000 0.856 92 N CB 0.118 38.185 38.487 -0.701 0.000 0.997 92 N HN 0.226 nan 8.380 nan 0.000 0.429 93 E N 0.989 120.911 120.200 -0.463 0.000 2.030 93 E HA 0.036 4.381 4.350 -0.008 0.000 0.189 93 E C 1.945 178.473 176.600 -0.121 0.000 0.974 93 E CA 0.723 56.953 56.400 -0.283 0.000 0.807 93 E CB -0.061 29.460 29.700 -0.297 0.000 0.771 93 E HN 0.349 nan 8.360 nan 0.000 0.451 94 L N 0.173 121.326 121.223 -0.116 0.000 2.446 94 L HA 0.169 4.504 4.340 -0.008 0.000 0.219 94 L C 0.263 177.168 176.870 0.059 0.000 1.116 94 L CA -0.033 54.785 54.840 -0.036 0.000 0.844 94 L CB -0.111 41.820 42.059 -0.213 0.000 0.970 94 L HN 0.007 nan 8.230 nan 0.000 0.457 95 R N 0.867 121.359 120.500 -0.013 0.000 3.146 95 R HA -0.127 4.209 4.340 -0.008 0.000 0.250 95 R C -0.658 175.669 176.300 0.045 0.000 0.912 95 R CA 0.553 56.667 56.100 0.023 0.000 0.633 95 R CB -2.084 28.243 30.300 0.046 0.000 1.180 95 R HN 0.338 nan 8.270 nan 0.000 0.464 96 V N -3.266 116.627 119.914 -0.035 0.000 3.074 96 V HA 0.933 5.049 4.120 -0.008 0.000 0.314 96 V C 0.057 176.086 176.094 -0.109 0.000 1.117 96 V CA -0.653 61.657 62.300 0.016 0.000 1.014 96 V CB 2.424 34.237 31.823 -0.017 0.000 1.057 96 V HN 0.318 nan 8.190 nan 0.000 0.438 97 A N 2.635 125.455 122.820 0.001 0.000 2.260 97 A HA 0.746 5.061 4.320 -0.008 0.000 0.312 97 A C -1.355 176.129 177.584 -0.166 0.000 1.321 97 A CA -1.593 50.391 52.037 -0.089 0.000 0.928 97 A CB 0.475 19.471 19.000 -0.006 0.000 1.158 97 A HN 0.791 nan 8.150 nan 0.000 0.542 98 P HA -0.222 nan 4.420 nan 0.000 0.219 98 P C 1.098 178.165 177.300 -0.389 0.000 1.146 98 P CA 1.351 64.040 63.100 -0.685 0.000 0.808 98 P CB 0.173 31.059 31.700 -1.357 0.000 0.779 99 E N 0.152 120.209 120.200 -0.239 0.000 2.472 99 E HA -0.171 4.175 4.350 -0.008 0.000 0.200 99 E C 0.951 177.429 176.600 -0.204 0.000 1.046 99 E CA 1.013 57.314 56.400 -0.166 0.000 0.871 99 E CB -0.474 29.178 29.700 -0.081 0.000 0.806 99 E HN 0.258 nan 8.360 nan 0.000 0.533 100 E N 0.426 120.446 120.200 -0.301 0.000 2.476 100 E HA 0.109 4.454 4.350 -0.008 0.000 0.199 100 E C -0.049 176.173 176.600 -0.630 0.000 1.021 100 E CA 0.177 56.305 56.400 -0.453 0.000 0.907 100 E CB 0.305 29.684 29.700 -0.536 0.000 0.974 100 E HN 0.388 nan 8.360 nan 0.000 0.489 101 H N 0.452 119.400 119.070 -0.203 0.000 2.589 101 H HA 0.346 4.898 4.556 -0.008 0.000 0.351 101 H C -2.375 172.768 175.328 -0.309 0.000 1.074 101 H CA -2.401 53.521 56.048 -0.210 0.000 1.203 101 H CB 1.607 31.272 29.762 -0.161 0.000 1.558 101 H HN -0.189 nan 8.280 nan 0.000 0.522 102 P HA -0.023 nan 4.420 nan 0.000 0.266 102 P C -0.406 176.675 177.300 -0.364 0.000 1.195 102 P CA -0.001 62.707 63.100 -0.654 0.000 0.768 102 P CB 0.744 31.648 31.700 -1.325 0.000 0.838 103 V N 4.826 124.597 119.914 -0.238 0.000 2.483 103 V HA 0.313 4.428 4.120 -0.008 0.000 0.297 103 V C 0.018 176.259 176.094 0.246 0.000 1.027 103 V CA -0.666 61.632 62.300 -0.002 0.000 0.855 103 V CB 1.654 33.443 31.823 -0.056 0.000 0.995 103 V HN 0.423 nan 8.190 nan 0.000 0.424 104 L N 6.313 127.731 121.223 0.325 0.000 2.289 104 L HA 0.679 5.014 4.340 -0.008 0.000 0.285 104 L C -1.083 175.860 176.870 0.122 0.000 1.049 104 L CA -0.219 54.816 54.840 0.325 0.000 0.804 104 L CB 1.046 43.257 42.059 0.252 0.000 1.195 104 L HN 0.558 nan 8.230 nan 0.000 0.428 105 L N 3.750 125.042 121.223 0.115 0.000 2.354 105 L HA 0.621 4.956 4.340 -0.008 0.000 0.269 105 L C 0.097 177.020 176.870 0.089 0.000 1.005 105 L CA -0.566 54.307 54.840 0.055 0.000 0.819 105 L CB 2.328 44.377 42.059 -0.016 0.000 1.311 105 L HN 0.630 nan 8.230 nan 0.000 0.423 106 T N -1.461 113.149 114.554 0.092 0.000 2.952 106 T HA 0.758 5.103 4.350 -0.008 0.000 0.286 106 T C -0.622 174.142 174.700 0.106 0.000 1.024 106 T CA -0.675 61.475 62.100 0.083 0.000 1.029 106 T CB 1.999 70.904 68.868 0.061 0.000 1.094 106 T HN 0.764 nan 8.240 nan 0.000 0.515 107 E N 0.376 120.626 120.200 0.083 0.000 2.446 107 E HA 0.665 5.010 4.350 -0.008 0.000 0.276 107 E C -0.853 175.777 176.600 0.049 0.000 0.969 107 E CA -1.658 54.796 56.400 0.089 0.000 0.800 107 E CB 1.448 31.207 29.700 0.099 0.000 1.341 107 E HN 0.853 nan 8.360 nan 0.000 0.460 108 A N 0.542 123.387 122.820 0.041 0.000 2.366 108 A HA 0.543 4.858 4.320 -0.008 0.000 0.249 108 A C 1.138 178.691 177.584 -0.053 0.000 1.084 108 A CA 0.258 52.281 52.037 -0.023 0.000 0.794 108 A CB 0.428 19.419 19.000 -0.016 0.000 1.034 108 A HN 0.859 nan 8.150 nan 0.000 0.491 109 A N 0.499 123.235 122.820 -0.139 0.000 1.933 109 A HA 0.035 4.351 4.320 -0.008 0.000 0.218 109 A C 1.202 178.757 177.584 -0.050 0.000 1.175 109 A CA 1.305 53.285 52.037 -0.095 0.000 0.628 109 A CB -0.465 18.450 19.000 -0.141 0.000 0.814 109 A HN 0.710 nan 8.150 nan 0.000 0.444 110 L N 0.591 121.768 121.223 -0.076 0.000 3.073 110 L HA 0.182 4.517 4.340 -0.008 0.000 0.242 110 L C -0.036 176.850 176.870 0.027 0.000 1.317 110 L CA -0.607 54.224 54.840 -0.017 0.000 1.081 110 L CB -0.489 41.553 42.059 -0.028 0.000 1.456 110 L HN 0.211 nan 8.230 nan 0.000 0.525 111 N N 2.031 120.760 118.700 0.049 0.000 2.475 111 N HA 0.164 4.900 4.740 -0.008 0.000 0.267 111 N C -2.349 173.229 175.510 0.112 0.000 1.169 111 N CA -1.317 51.786 53.050 0.089 0.000 0.947 111 N CB 0.772 39.323 38.487 0.107 0.000 1.061 111 N HN -0.051 nan 8.380 nan 0.000 0.466 112 P HA -0.014 nan 4.420 nan 0.000 0.266 112 P C 0.578 177.972 177.300 0.157 0.000 1.193 112 P CA -0.032 63.144 63.100 0.126 0.000 0.770 112 P CB 0.604 32.383 31.700 0.132 0.000 0.836 113 K N 2.453 122.937 120.400 0.139 0.000 2.063 113 K HA -0.215 4.100 4.320 -0.008 0.000 0.208 113 K C 1.780 178.523 176.600 0.238 0.000 1.048 113 K CA 1.775 58.180 56.287 0.197 0.000 0.928 113 K CB -0.500 32.033 32.500 0.056 0.000 0.713 113 K HN 0.506 nan 8.250 nan 0.000 0.442 114 A N 1.234 124.152 122.820 0.163 0.000 1.972 114 A HA -0.180 4.136 4.320 -0.008 0.000 0.219 114 A C 1.644 179.315 177.584 0.144 0.000 1.169 114 A CA 1.777 53.897 52.037 0.138 0.000 0.635 114 A CB -0.558 18.510 19.000 0.114 0.000 0.810 114 A HN 0.384 nan 8.150 nan 0.000 0.446 115 N N 0.171 119.016 118.700 0.241 0.000 2.084 115 N HA -0.139 4.596 4.740 -0.008 0.000 0.190 115 N C 1.757 177.428 175.510 0.268 0.000 1.030 115 N CA 1.628 54.908 53.050 0.382 0.000 0.849 115 N CB -0.412 38.355 38.487 0.467 0.000 1.012 115 N HN 0.572 nan 8.380 nan 0.000 0.423 116 R N 0.882 121.499 120.500 0.195 0.000 2.105 116 R HA -0.066 4.269 4.340 -0.008 0.000 0.239 116 R C 1.691 178.007 176.300 0.026 0.000 1.135 116 R CA 1.164 57.332 56.100 0.113 0.000 0.967 116 R CB -0.354 29.983 30.300 0.063 0.000 0.861 116 R HN 0.484 nan 8.270 nan 0.000 0.442 117 E N 0.736 120.942 120.200 0.010 0.000 2.072 117 E HA -0.139 4.206 4.350 -0.008 0.000 0.190 117 E C 1.895 178.464 176.600 -0.052 0.000 0.982 117 E CA 0.622 57.008 56.400 -0.023 0.000 0.803 117 E CB 0.033 29.748 29.700 0.026 0.000 0.755 117 E HN -0.003 nan 8.360 nan 0.000 0.453 118 K N 1.472 121.769 120.400 -0.172 0.000 2.063 118 K HA -0.119 4.196 4.320 -0.008 0.000 0.208 118 K C 1.964 178.365 176.600 -0.331 0.000 1.048 118 K CA 1.319 57.336 56.287 -0.450 0.000 0.928 118 K CB -0.361 31.488 32.500 -1.084 0.000 0.713 118 K HN 0.082 nan 8.250 nan 0.000 0.442 119 M N -0.090 119.442 119.600 -0.113 0.000 2.108 119 M HA -0.197 4.279 4.480 -0.008 0.000 0.261 119 M C 1.428 177.732 176.300 0.007 0.000 1.066 119 M CA 1.992 57.380 55.300 0.147 0.000 1.107 119 M CB -0.215 32.552 32.600 0.278 0.000 1.356 119 M HN 0.155 nan 8.290 nan 0.000 0.406 120 T N -0.204 114.354 114.554 0.008 0.000 2.701 120 T HA -0.220 4.125 4.350 -0.008 0.000 0.263 120 T C 1.580 176.300 174.700 0.034 0.000 1.040 120 T CA 1.639 63.765 62.100 0.043 0.000 1.147 120 T CB -0.371 68.582 68.868 0.142 0.000 0.865 120 T HN 0.525 nan 8.240 nan 0.000 0.426 121 Q N 0.570 120.406 119.800 0.060 0.000 2.029 121 Q HA -0.166 4.169 4.340 -0.008 0.000 0.209 121 Q C 2.290 178.284 176.000 -0.010 0.000 0.999 121 Q CA 1.814 57.648 55.803 0.051 0.000 0.857 121 Q CB -0.440 28.334 28.738 0.060 0.000 0.926 121 Q HN 0.530 nan 8.270 nan 0.000 0.415 122 I N 0.106 120.686 120.570 0.016 0.000 2.151 122 I HA -0.354 3.811 4.170 -0.008 0.000 0.243 122 I C 2.500 178.675 176.117 0.097 0.000 1.080 122 I CA 1.112 62.472 61.300 0.100 0.000 1.339 122 I CB -0.319 37.878 38.000 0.327 0.000 1.039 122 I HN 0.408 nan 8.210 nan 0.000 0.409 123 M N -0.350 119.250 119.600 0.000 0.000 2.080 123 M HA -0.205 4.270 4.480 -0.008 0.000 0.260 123 M C 2.434 178.595 176.300 -0.231 0.000 1.068 123 M CA 2.094 57.331 55.300 -0.105 0.000 1.109 123 M CB -1.151 31.200 32.600 -0.414 0.000 1.342 123 M HN 0.140 nan 8.290 nan 0.000 0.405 124 F N 0.513 120.305 119.950 -0.265 0.000 2.163 124 F HA -0.095 4.427 4.527 -0.008 0.000 0.297 124 F C 2.461 178.131 175.800 -0.217 0.000 1.094 124 F CA 1.164 58.942 58.000 -0.370 0.000 1.290 124 F CB -0.483 37.937 39.000 -0.966 0.000 1.017 124 F HN 0.276 nan 8.300 nan 0.000 0.483 125 E N -1.154 119.038 120.200 -0.014 0.000 2.140 125 E HA -0.051 4.294 4.350 -0.008 0.000 0.191 125 E C 1.995 178.573 176.600 -0.036 0.000 0.973 125 E CA 1.342 57.752 56.400 0.017 0.000 0.829 125 E CB -0.106 29.624 29.700 0.051 0.000 0.781 125 E HN 0.250 nan 8.360 nan 0.000 0.466 126 T N 0.199 114.687 114.554 -0.110 0.000 2.866 126 T HA 0.023 4.368 4.350 -0.008 0.000 0.250 126 T C 1.200 175.683 174.700 -0.362 0.000 1.033 126 T CA 0.737 62.661 62.100 -0.294 0.000 1.145 126 T CB -0.093 68.488 68.868 -0.477 0.000 0.866 126 T HN 0.058 nan 8.240 nan 0.000 0.434 127 F N 1.007 120.980 119.950 0.038 0.000 2.727 127 F HA 0.354 4.876 4.527 -0.009 0.000 0.302 127 F C 1.061 176.787 175.800 -0.123 0.000 1.097 127 F CA -0.510 57.472 58.000 -0.030 0.000 1.330 127 F CB -0.306 38.649 39.000 -0.075 0.000 1.084 127 F HN 0.047 nan 8.300 nan 0.000 0.578 128 N N 1.275 119.994 118.700 0.031 0.000 2.721 128 N HA -0.192 4.543 4.740 -0.008 0.000 0.249 128 N C -0.058 175.420 175.510 -0.053 0.000 1.072 128 N CA 0.830 53.886 53.050 0.011 0.000 0.710 128 N CB -1.241 37.258 38.487 0.020 0.000 0.993 128 N HN 0.338 nan 8.380 nan 0.000 0.547 129 T N -2.490 111.959 114.554 -0.174 0.000 2.940 129 T HA 0.233 4.578 4.350 -0.008 0.000 0.309 129 T C -1.013 173.596 174.700 -0.151 0.000 1.056 129 T CA -0.650 61.280 62.100 -0.283 0.000 1.137 129 T CB 1.458 70.044 68.868 -0.469 0.000 0.976 129 T HN 0.043 nan 8.240 nan 0.000 0.547 130 P HA 0.209 nan 4.420 nan 0.000 0.222 130 P C 0.153 177.480 177.300 0.045 0.000 1.153 130 P CA 0.545 63.630 63.100 -0.025 0.000 0.798 130 P CB 0.158 31.791 31.700 -0.112 0.000 0.796 131 A N -0.585 122.154 122.820 -0.136 0.000 2.589 131 A HA 0.781 5.096 4.320 -0.008 0.000 0.296 131 A C -0.917 176.542 177.584 -0.208 0.000 1.062 131 A CA -0.541 51.432 52.037 -0.107 0.000 0.686 131 A CB 1.252 19.979 19.000 -0.455 0.000 1.282 131 A HN 0.098 nan 8.150 nan 0.000 0.404 132 M N 0.212 119.886 119.600 0.124 0.000 2.682 132 M HA 0.866 5.341 4.480 -0.008 0.000 0.272 132 M C -1.585 175.065 176.300 0.583 0.000 1.232 132 M CA -0.537 54.885 55.300 0.203 0.000 0.849 132 M CB 1.489 33.947 32.600 -0.238 0.000 1.695 132 M HN 1.162 nan 8.290 nan 0.000 0.481 133 Y N 0.226 120.749 120.300 0.373 0.000 2.521 133 Y HA 0.755 5.301 4.550 -0.008 0.000 0.332 133 Y C -2.173 173.836 175.900 0.181 0.000 1.121 133 Y CA -0.859 57.413 58.100 0.286 0.000 1.037 133 Y CB 2.009 40.635 38.460 0.277 0.000 1.330 133 Y HN 0.790 nan 8.280 nan 0.000 0.452 134 V N 4.804 124.514 119.914 -0.340 0.000 2.459 134 V HA 0.923 5.038 4.120 -0.008 0.000 0.295 134 V C -0.383 175.631 176.094 -0.132 0.000 1.029 134 V CA -0.317 61.908 62.300 -0.126 0.000 0.874 134 V CB 1.146 32.916 31.823 -0.089 0.000 0.985 134 V HN 0.890 nan 8.190 nan 0.000 0.438 135 A N 4.943 127.823 122.820 0.099 0.000 2.386 135 A HA 0.846 5.161 4.320 -0.008 0.000 0.311 135 A C -0.675 176.950 177.584 0.069 0.000 1.068 135 A CA -0.712 51.420 52.037 0.157 0.000 0.743 135 A CB 1.025 20.169 19.000 0.239 0.000 1.258 135 A HN 0.779 nan 8.150 nan 0.000 0.429 136 I N 2.478 123.071 120.570 0.038 0.000 2.471 136 I HA -0.012 4.153 4.170 -0.008 0.000 0.286 136 I C 1.476 177.566 176.117 -0.045 0.000 1.079 136 I CA 0.063 61.359 61.300 -0.007 0.000 1.398 136 I CB 1.079 39.063 38.000 -0.026 0.000 1.403 136 I HN 0.909 nan 8.210 nan 0.000 0.530 137 Q N 4.828 124.611 119.800 -0.028 0.000 2.045 137 Q HA -0.268 4.067 4.340 -0.008 0.000 0.206 137 Q C 2.290 178.249 176.000 -0.067 0.000 0.991 137 Q CA 2.257 58.043 55.803 -0.028 0.000 0.851 137 Q CB -0.202 28.541 28.738 0.007 0.000 0.911 137 Q HN 0.915 nan 8.270 nan 0.000 0.418 138 A N 0.248 123.020 122.820 -0.080 0.000 1.940 138 A HA -0.157 4.159 4.320 -0.008 0.000 0.219 138 A C 2.337 179.810 177.584 -0.185 0.000 1.176 138 A CA 1.543 53.520 52.037 -0.100 0.000 0.631 138 A CB -0.680 18.265 19.000 -0.090 0.000 0.814 138 A HN 0.237 nan 8.150 nan 0.000 0.446 139 V N 0.090 119.851 119.914 -0.255 0.000 2.427 139 V HA -0.226 3.890 4.120 -0.008 0.000 0.248 139 V C 2.506 178.216 176.094 -0.640 0.000 1.051 139 V CA 1.721 63.724 62.300 -0.495 0.000 1.048 139 V CB -0.765 30.755 31.823 -0.505 0.000 0.666 139 V HN 0.567 nan 8.190 nan 0.000 0.456 140 L N -0.205 120.817 121.223 -0.335 0.000 2.083 140 L HA -0.161 4.175 4.340 -0.008 0.000 0.209 140 L C 2.623 179.426 176.870 -0.111 0.000 1.083 140 L CA 1.614 56.343 54.840 -0.185 0.000 0.752 140 L CB -0.632 41.371 42.059 -0.093 0.000 0.899 140 L HN 0.314 nan 8.230 nan 0.000 0.433 141 S N -0.010 115.629 115.700 -0.101 0.000 2.368 141 S HA -0.158 4.307 4.470 -0.008 0.000 0.224 141 S C 1.864 176.436 174.600 -0.048 0.000 1.029 141 S CA 1.007 59.183 58.200 -0.040 0.000 0.988 141 S CB -0.292 62.891 63.200 -0.028 0.000 0.838 141 S HN 0.203 nan 8.310 nan 0.000 0.462 142 L N 1.115 122.264 121.223 -0.123 0.000 1.990 142 L HA -0.148 4.187 4.340 -0.008 0.000 0.213 142 L C 1.956 178.834 176.870 0.013 0.000 1.072 142 L CA 1.802 56.582 54.840 -0.100 0.000 0.755 142 L CB -0.791 41.153 42.059 -0.191 0.000 0.889 142 L HN 0.426 nan 8.230 nan 0.000 0.432 143 Y N -1.119 119.132 120.300 -0.082 0.000 2.165 143 Y HA -0.313 4.233 4.550 -0.007 0.000 0.286 143 Y C 2.470 178.327 175.900 -0.071 0.000 1.155 143 Y CA 0.416 58.460 58.100 -0.094 0.000 1.164 143 Y CB -0.456 37.927 38.460 -0.128 0.000 0.978 143 Y HN 0.366 nan 8.280 nan 0.000 0.513 144 A N -0.258 122.630 122.820 0.114 0.000 2.019 144 A HA -0.189 4.126 4.320 -0.008 0.000 0.219 144 A C 2.152 179.766 177.584 0.050 0.000 1.164 144 A CA 1.708 53.782 52.037 0.061 0.000 0.644 144 A CB -0.750 18.284 19.000 0.056 0.000 0.805 144 A HN 0.435 nan 8.150 nan 0.000 0.449 145 S N -1.299 114.429 115.700 0.047 0.000 2.631 145 S HA 0.379 4.844 4.470 -0.008 0.000 0.217 145 S C 1.210 175.831 174.600 0.034 0.000 0.958 145 S CA 0.952 59.174 58.200 0.036 0.000 0.920 145 S CB -0.662 62.554 63.200 0.027 0.000 0.776 145 S HN 1.920 nan 8.310 nan 0.000 0.517 146 G N 1.056 109.879 108.800 0.039 0.000 2.198 146 G HA2 -0.253 3.702 3.960 -0.008 0.000 0.257 146 G HA3 -0.253 3.702 3.960 -0.008 0.000 0.257 146 G C -0.068 174.845 174.900 0.022 0.000 1.042 146 G CA 0.125 45.238 45.100 0.021 0.000 0.791 146 G HN 0.653 nan 8.290 nan 0.000 0.502 147 R N -1.408 119.121 120.500 0.048 0.000 2.807 147 R HA 0.699 5.034 4.340 -0.008 0.000 0.276 147 R C 1.283 177.630 176.300 0.078 0.000 0.979 147 R CA -0.147 55.976 56.100 0.038 0.000 0.928 147 R CB 1.357 31.671 30.300 0.022 0.000 1.191 147 R HN 0.293 nan 8.270 nan 0.000 0.471 148 T N -3.327 111.243 114.554 0.027 0.000 2.985 148 T HA 0.173 4.518 4.350 -0.008 0.000 0.254 148 T C 0.349 175.015 174.700 -0.055 0.000 1.021 148 T CA 0.143 62.256 62.100 0.021 0.000 0.957 148 T CB 0.525 69.377 68.868 -0.026 0.000 1.047 148 T HN 0.398 nan 8.240 nan 0.000 0.511 149 T N 0.817 115.340 114.554 -0.053 0.000 2.886 149 T HA 0.737 5.082 4.350 -0.008 0.000 0.292 149 T C -0.293 174.408 174.700 0.001 0.000 1.012 149 T CA -0.221 61.856 62.100 -0.038 0.000 0.982 149 T CB 1.680 70.517 68.868 -0.052 0.000 1.018 149 T HN 0.741 nan 8.240 nan 0.000 0.451 150 G N 1.256 110.062 108.800 0.011 0.000 2.321 150 G HA2 0.426 4.381 3.960 -0.008 0.000 0.298 150 G HA3 0.426 4.381 3.960 -0.008 0.000 0.298 150 G C -2.124 172.767 174.900 -0.015 0.000 1.385 150 G CA -0.867 44.236 45.100 0.005 0.000 0.856 150 G HN 0.860 nan 8.290 nan 0.000 0.584 151 I N 0.720 121.275 120.570 -0.025 0.000 2.378 151 I HA 0.655 4.820 4.170 -0.008 0.000 0.291 151 I C -0.561 175.537 176.117 -0.032 0.000 0.992 151 I CA -1.091 60.183 61.300 -0.044 0.000 1.154 151 I CB 1.563 39.521 38.000 -0.071 0.000 1.315 151 I HN 0.311 nan 8.210 nan 0.000 0.448 152 V N 8.512 128.403 119.914 -0.038 0.000 2.383 152 V HA 0.290 4.406 4.120 -0.008 0.000 0.275 152 V C 0.315 176.402 176.094 -0.012 0.000 1.036 152 V CA -0.501 61.784 62.300 -0.026 0.000 0.889 152 V CB 1.390 33.188 31.823 -0.042 0.000 0.985 152 V HN 0.637 nan 8.190 nan 0.000 0.459 153 M N 5.624 125.223 119.600 -0.001 0.000 2.152 153 M HA 0.343 4.818 4.480 -0.008 0.000 0.354 153 M C -0.643 175.662 176.300 0.009 0.000 1.173 153 M CA -0.322 54.980 55.300 0.003 0.000 1.110 153 M CB 0.332 32.933 32.600 0.003 0.000 1.366 153 M HN 0.641 nan 8.290 nan 0.000 0.415 154 D N 2.659 123.071 120.400 0.020 0.000 2.329 154 D HA 0.240 4.875 4.640 -0.008 0.000 0.232 154 D C -1.364 174.943 176.300 0.011 0.000 1.088 154 D CA 0.263 54.277 54.000 0.025 0.000 0.835 154 D CB 1.148 41.975 40.800 0.045 0.000 1.078 154 D HN 0.496 nan 8.370 nan 0.000 0.495 155 S N 2.398 118.099 115.700 0.001 0.000 2.596 155 S HA 0.690 5.156 4.470 -0.008 0.000 0.318 155 S C 0.200 174.797 174.600 -0.005 0.000 1.097 155 S CA -0.523 57.669 58.200 -0.014 0.000 1.080 155 S CB 0.974 64.165 63.200 -0.015 0.000 0.991 155 S HN 0.564 nan 8.310 nan 0.000 0.471 156 G N 3.006 111.800 108.800 -0.011 0.000 3.310 156 G HA2 0.255 4.210 3.960 -0.008 0.000 0.176 156 G HA3 0.255 4.210 3.960 -0.008 0.000 0.176 156 G C 0.234 175.124 174.900 -0.017 0.000 1.307 156 G CA 0.014 45.109 45.100 -0.008 0.000 0.935 156 G HN 0.607 nan 8.290 nan 0.000 0.628 157 D N -1.339 119.049 120.400 -0.020 0.000 2.290 157 D HA 0.139 4.774 4.640 -0.008 0.000 0.224 157 D C 2.133 178.410 176.300 -0.038 0.000 0.967 157 D CA 1.289 55.273 54.000 -0.026 0.000 0.893 157 D CB -0.013 40.772 40.800 -0.025 0.000 1.037 157 D HN 0.389 nan 8.370 nan 0.000 0.477 158 G N -0.360 108.414 108.800 -0.043 0.000 3.377 158 G HA2 0.402 4.357 3.960 -0.008 0.000 0.257 158 G HA3 0.402 4.357 3.960 -0.008 0.000 0.257 158 G C -0.565 174.294 174.900 -0.069 0.000 1.038 158 G CA -0.028 45.037 45.100 -0.058 0.000 0.809 158 G HN 0.204 nan 8.290 nan 0.000 0.526 159 V N -0.071 119.799 119.914 -0.074 0.000 2.950 159 V HA 0.676 4.792 4.120 -0.008 0.000 0.295 159 V C -1.517 174.486 176.094 -0.151 0.000 1.297 159 V CA -0.511 61.712 62.300 -0.128 0.000 0.962 159 V CB 2.286 34.057 31.823 -0.086 0.000 1.081 159 V HN 0.099 nan 8.190 nan 0.000 0.432 160 S N 3.925 119.461 115.700 -0.273 0.000 2.526 160 S HA 0.862 5.327 4.470 -0.008 0.000 0.293 160 S C -1.350 173.000 174.600 -0.415 0.000 1.092 160 S CA -0.508 57.556 58.200 -0.226 0.000 0.980 160 S CB 1.734 64.838 63.200 -0.160 0.000 1.048 160 S HN 0.905 nan 8.310 nan 0.000 0.483 161 H N -0.048 118.998 119.070 -0.040 0.000 3.012 161 H HA 0.532 5.085 4.556 -0.005 0.000 0.367 161 H C -0.738 174.560 175.328 -0.049 0.000 1.211 161 H CA -0.827 55.196 56.048 -0.043 0.000 1.139 161 H CB 1.774 31.515 29.762 -0.035 0.000 1.838 161 H HN 0.604 nan 8.280 nan 0.000 0.550 162 T N 0.102 114.716 114.554 0.101 0.000 2.772 162 T HA 0.561 4.906 4.350 -0.008 0.000 0.288 162 T C -0.814 173.882 174.700 -0.008 0.000 0.994 162 T CA -0.791 61.321 62.100 0.019 0.000 0.951 162 T CB 0.552 69.408 68.868 -0.019 0.000 0.933 162 T HN 0.234 nan 8.240 nan 0.000 0.447 163 V N 5.428 125.322 119.914 -0.033 0.000 2.325 163 V HA 0.398 4.513 4.120 -0.008 0.000 0.280 163 V C -2.558 173.491 176.094 -0.075 0.000 1.016 163 V CA -2.128 60.131 62.300 -0.068 0.000 0.818 163 V CB 1.272 33.047 31.823 -0.081 0.000 1.019 163 V HN 0.733 nan 8.190 nan 0.000 0.434 164 P HA 0.440 nan 4.420 nan 0.000 0.276 164 P C -0.680 176.592 177.300 -0.046 0.000 1.235 164 P CA 0.069 63.124 63.100 -0.074 0.000 0.772 164 P CB 0.753 32.391 31.700 -0.104 0.000 0.871 165 I N 3.391 123.953 120.570 -0.014 0.000 2.533 165 I HA 0.373 4.538 4.170 -0.008 0.000 0.290 165 I C -0.919 175.252 176.117 0.091 0.000 1.056 165 I CA -0.912 60.392 61.300 0.005 0.000 1.057 165 I CB 1.903 39.855 38.000 -0.079 0.000 1.240 165 I HN 0.306 nan 8.210 nan 0.000 0.423 166 Y N 5.356 125.660 120.300 0.006 0.000 2.331 166 Y HA 0.298 4.843 4.550 -0.008 0.000 0.334 166 Y C 0.378 176.318 175.900 0.066 0.000 0.960 166 Y CA -0.459 57.660 58.100 0.032 0.000 1.130 166 Y CB 1.065 39.548 38.460 0.039 0.000 1.164 166 Y HN 0.697 nan 8.280 nan 0.000 0.458 167 E N 4.356 124.250 120.200 -0.510 0.000 2.440 167 E HA -0.299 4.046 4.350 -0.008 0.000 0.246 167 E C 0.951 177.504 176.600 -0.078 0.000 1.165 167 E CA 1.037 57.209 56.400 -0.380 0.000 0.726 167 E CB -1.347 28.010 29.700 -0.572 0.000 1.271 167 E HN 1.229 nan 8.360 nan 0.000 0.397 168 G N -1.311 107.437 108.800 -0.088 0.000 2.218 168 G HA2 -0.289 3.667 3.960 -0.008 0.000 0.216 168 G HA3 -0.289 3.667 3.960 -0.008 0.000 0.216 168 G C -0.309 174.259 174.900 -0.554 0.000 0.994 168 G CA 0.041 45.019 45.100 -0.203 0.000 0.637 168 G HN 0.237 nan 8.290 nan 0.000 0.505 169 Y N 1.067 121.346 120.300 -0.035 0.000 2.391 169 Y HA 0.709 5.254 4.550 -0.008 0.000 0.341 169 Y C 0.613 176.497 175.900 -0.026 0.000 0.965 169 Y CA -0.437 57.635 58.100 -0.046 0.000 1.067 169 Y CB 1.987 40.416 38.460 -0.051 0.000 1.199 169 Y HN 0.472 nan 8.280 nan 0.000 0.450 170 A N 3.491 126.348 122.820 0.061 0.000 2.483 170 A HA 0.414 4.729 4.320 -0.008 0.000 0.238 170 A C -0.514 177.100 177.584 0.051 0.000 1.070 170 A CA -0.256 51.792 52.037 0.019 0.000 0.770 170 A CB 0.018 19.003 19.000 -0.024 0.000 1.008 170 A HN 0.813 nan 8.150 nan 0.000 0.497 171 L N 3.582 124.791 121.223 -0.023 0.000 2.352 171 L HA 0.242 4.578 4.340 -0.008 0.000 0.272 171 L C -1.725 175.008 176.870 -0.229 0.000 1.109 171 L CA -1.473 53.308 54.840 -0.098 0.000 0.952 171 L CB 1.051 42.994 42.059 -0.193 0.000 1.314 171 L HN 0.527 nan 8.230 nan 0.000 0.427 172 P HA -0.220 nan 4.420 nan 0.000 0.216 172 P C 1.403 178.648 177.300 -0.093 0.000 1.150 172 P CA 1.390 64.458 63.100 -0.052 0.000 0.843 172 P CB -0.086 31.639 31.700 0.041 0.000 0.787 173 H N -1.261 117.807 119.070 -0.003 0.000 2.545 173 H HA 0.202 4.753 4.556 -0.008 0.000 0.282 173 H C 1.131 176.447 175.328 -0.020 0.000 1.020 173 H CA 1.279 57.321 56.048 -0.010 0.000 1.243 173 H CB -0.495 29.259 29.762 -0.013 0.000 1.377 173 H HN 0.078 nan 8.280 nan 0.000 0.581 174 A N 1.145 123.631 122.820 -0.557 0.000 2.390 174 A HA 0.303 4.618 4.320 -0.008 0.000 0.232 174 A C 0.840 178.316 177.584 -0.181 0.000 1.233 174 A CA -0.525 51.315 52.037 -0.329 0.000 0.907 174 A CB -0.012 18.733 19.000 -0.426 0.000 0.967 174 A HN 0.209 nan 8.150 nan 0.000 0.512 175 I N 1.451 121.934 120.570 -0.145 0.000 2.471 175 I HA 0.136 4.302 4.170 -0.008 0.000 0.286 175 I C -0.703 175.404 176.117 -0.017 0.000 1.079 175 I CA -0.204 61.048 61.300 -0.080 0.000 1.398 175 I CB 0.942 38.888 38.000 -0.091 0.000 1.403 175 I HN 0.039 nan 8.210 nan 0.000 0.530 176 L N 7.494 128.726 121.223 0.017 0.000 2.322 176 L HA 0.434 4.769 4.340 -0.008 0.000 0.281 176 L C 0.101 177.045 176.870 0.122 0.000 1.014 176 L CA -0.451 54.413 54.840 0.039 0.000 0.815 176 L CB 1.467 43.521 42.059 -0.009 0.000 1.247 176 L HN 0.486 nan 8.230 nan 0.000 0.421 177 R N 3.275 123.836 120.500 0.100 0.000 2.287 177 R HA 0.351 4.686 4.340 -0.008 0.000 0.327 177 R C -0.706 175.521 176.300 -0.121 0.000 1.109 177 R CA -0.863 55.228 56.100 -0.015 0.000 1.013 177 R CB 0.515 30.836 30.300 0.034 0.000 1.126 177 R HN 0.430 nan 8.270 nan 0.000 0.503 178 L N 3.225 124.348 121.223 -0.167 0.000 2.426 178 L HA 0.101 4.436 4.340 -0.008 0.000 0.271 178 L C 0.516 177.288 176.870 -0.164 0.000 1.169 178 L CA 0.617 55.371 54.840 -0.145 0.000 0.836 178 L CB 1.003 42.978 42.059 -0.139 0.000 1.112 178 L HN 0.602 nan 8.230 nan 0.000 0.465 179 D N 3.208 123.530 120.400 -0.129 0.000 2.333 179 D HA 0.055 4.690 4.640 -0.008 0.000 0.208 179 D C 0.120 176.351 176.300 -0.114 0.000 0.984 179 D CA 0.628 54.559 54.000 -0.115 0.000 0.873 179 D CB 0.323 41.069 40.800 -0.089 0.000 0.935 179 D HN 0.340 nan 8.370 nan 0.000 0.521 180 L N -1.651 119.498 121.223 -0.123 0.000 2.301 180 L HA 0.907 5.242 4.340 -0.008 0.000 0.264 180 L C -0.134 176.676 176.870 -0.100 0.000 1.016 180 L CA -1.767 53.008 54.840 -0.109 0.000 0.821 180 L CB 0.683 42.675 42.059 -0.111 0.000 1.346 180 L HN -0.191 nan 8.230 nan 0.000 0.429 181 A N 0.128 122.906 122.820 -0.071 0.000 4.208 181 A HA 0.757 5.072 4.320 -0.008 0.000 0.243 181 A C 0.958 178.539 177.584 -0.005 0.000 0.946 181 A CA 0.112 52.122 52.037 -0.045 0.000 0.652 181 A CB -0.151 18.816 19.000 -0.055 0.000 1.617 181 A HN 0.959 nan 8.150 nan 0.000 0.824 182 G N -0.355 108.449 108.800 0.006 0.000 2.433 182 G HA2 -0.137 3.818 3.960 -0.008 0.000 0.216 182 G HA3 -0.137 3.818 3.960 -0.008 0.000 0.216 182 G C 1.453 176.363 174.900 0.016 0.000 1.186 182 G CA 1.254 46.371 45.100 0.029 0.000 0.779 182 G HN 0.662 nan 8.290 nan 0.000 0.543 183 R N 0.395 120.886 120.500 -0.016 0.000 2.112 183 R HA -0.126 4.209 4.340 -0.008 0.000 0.242 183 R C 2.325 178.617 176.300 -0.013 0.000 1.137 183 R CA 1.892 57.975 56.100 -0.030 0.000 0.944 183 R CB -0.367 29.896 30.300 -0.061 0.000 0.857 183 R HN 0.346 nan 8.270 nan 0.000 0.435 184 D N 0.197 120.588 120.400 -0.015 0.000 2.149 184 D HA -0.167 4.468 4.640 -0.008 0.000 0.198 184 D C 1.792 178.121 176.300 0.048 0.000 0.990 184 D CA 1.051 55.050 54.000 -0.003 0.000 0.839 184 D CB -0.012 40.766 40.800 -0.036 0.000 0.948 184 D HN 0.107 nan 8.370 nan 0.000 0.460 185 L N 0.781 122.041 121.223 0.061 0.000 2.179 185 L HA -0.047 4.288 4.340 -0.008 0.000 0.208 185 L C 2.504 179.445 176.870 0.119 0.000 1.096 185 L CA 1.322 56.235 54.840 0.121 0.000 0.779 185 L CB -0.951 41.200 42.059 0.152 0.000 0.922 185 L HN -0.049 nan 8.230 nan 0.000 0.443 186 T N -0.846 113.745 114.554 0.061 0.000 2.737 186 T HA -0.148 4.197 4.350 -0.008 0.000 0.265 186 T C 1.444 176.141 174.700 -0.006 0.000 1.038 186 T CA 1.426 63.530 62.100 0.007 0.000 1.144 186 T CB -0.160 68.696 68.868 -0.020 0.000 0.866 186 T HN 0.253 nan 8.240 nan 0.000 0.434 187 D N 0.151 120.563 120.400 0.019 0.000 2.133 187 D HA -0.105 4.531 4.640 -0.008 0.000 0.195 187 D C 1.691 178.034 176.300 0.072 0.000 0.997 187 D CA 1.094 55.110 54.000 0.028 0.000 0.840 187 D CB -0.401 40.418 40.800 0.032 0.000 0.947 187 D HN 0.391 nan 8.370 nan 0.000 0.452 188 Y N 0.438 120.723 120.300 -0.024 0.000 2.263 188 Y HA -0.113 4.429 4.550 -0.013 0.000 0.292 188 Y C 2.230 178.117 175.900 -0.022 0.000 1.130 188 Y CA 1.036 59.127 58.100 -0.013 0.000 1.179 188 Y CB -0.303 38.159 38.460 0.003 0.000 0.998 188 Y HN -0.132 nan 8.280 nan 0.000 0.532 189 M N -0.128 119.421 119.600 -0.084 0.000 2.117 189 M HA -0.207 4.269 4.480 -0.008 0.000 0.262 189 M C 2.371 178.557 176.300 -0.191 0.000 1.065 189 M CA 1.971 57.165 55.300 -0.176 0.000 1.114 189 M CB -0.575 31.960 32.600 -0.109 0.000 1.361 189 M HN 0.428 nan 8.290 nan 0.000 0.408 190 M N -0.286 119.218 119.600 -0.160 0.000 2.073 190 M HA -0.311 4.165 4.480 -0.008 0.000 0.258 190 M C 2.148 178.426 176.300 -0.035 0.000 1.070 190 M CA 2.420 57.639 55.300 -0.135 0.000 1.103 190 M CB -0.370 32.168 32.600 -0.102 0.000 1.321 190 M HN 0.353 nan 8.290 nan 0.000 0.405 191 K N 0.700 121.064 120.400 -0.061 0.000 2.063 191 K HA -0.200 4.116 4.320 -0.008 0.000 0.208 191 K C 1.656 178.185 176.600 -0.119 0.000 1.048 191 K CA 2.252 58.505 56.287 -0.056 0.000 0.928 191 K CB -0.699 31.786 32.500 -0.025 0.000 0.713 191 K HN 0.700 nan 8.250 nan 0.000 0.442 192 I N -1.663 118.746 120.570 -0.268 0.000 2.676 192 I HA -0.112 4.053 4.170 -0.008 0.000 0.259 192 I C 1.814 177.871 176.117 -0.101 0.000 1.194 192 I CA 0.837 61.980 61.300 -0.262 0.000 1.473 192 I CB -0.231 37.493 38.000 -0.460 0.000 1.096 192 I HN 0.058 nan 8.210 nan 0.000 0.443 193 L N 0.853 122.077 121.223 0.002 0.000 2.131 193 L HA -0.073 4.263 4.340 -0.008 0.000 0.206 193 L C 2.669 179.680 176.870 0.234 0.000 1.087 193 L CA 1.352 56.321 54.840 0.215 0.000 0.767 193 L CB -0.751 41.536 42.059 0.380 0.000 0.917 193 L HN 0.275 nan 8.230 nan 0.000 0.441 194 T N -0.394 114.267 114.554 0.178 0.000 2.614 194 T HA -0.206 4.139 4.350 -0.008 0.000 0.263 194 T C 1.625 176.323 174.700 -0.004 0.000 1.055 194 T CA 1.521 63.682 62.100 0.102 0.000 1.162 194 T CB -0.293 68.637 68.868 0.102 0.000 0.863 194 T HN 0.362 nan 8.240 nan 0.000 0.414 195 E N 0.719 120.903 120.200 -0.027 0.000 2.197 195 E HA -0.298 4.047 4.350 -0.008 0.000 0.205 195 E C 2.253 178.793 176.600 -0.099 0.000 1.029 195 E CA 1.564 57.926 56.400 -0.063 0.000 0.828 195 E CB -0.245 29.413 29.700 -0.070 0.000 0.737 195 E HN 0.302 nan 8.360 nan 0.000 0.464 196 R N -0.011 120.420 120.500 -0.115 0.000 2.237 196 R HA -0.072 4.263 4.340 -0.008 0.000 0.219 196 R C 1.326 177.428 176.300 -0.330 0.000 1.080 196 R CA 1.773 57.758 56.100 -0.191 0.000 0.995 196 R CB 0.154 30.360 30.300 -0.157 0.000 0.875 196 R HN 0.236 nan 8.270 nan 0.000 0.462 197 G N -2.594 106.019 108.800 -0.311 0.000 2.485 197 G HA2 -0.171 3.785 3.960 -0.008 0.000 0.181 197 G HA3 -0.171 3.785 3.960 -0.008 0.000 0.181 197 G C -0.275 174.438 174.900 -0.312 0.000 0.999 197 G CA -0.183 44.712 45.100 -0.341 0.000 0.721 197 G HN 0.248 nan 8.290 nan 0.000 0.486 198 Y N 0.897 121.138 120.300 -0.098 0.000 2.326 198 Y HA 0.681 5.225 4.550 -0.010 0.000 0.324 198 Y C 0.799 176.505 175.900 -0.324 0.000 1.291 198 Y CA -0.112 57.845 58.100 -0.239 0.000 1.348 198 Y CB 1.874 40.174 38.460 -0.267 0.000 1.294 198 Y HN 0.103 nan 8.280 nan 0.000 0.525 199 S N 1.512 116.999 115.700 -0.354 0.000 2.614 199 S HA 0.576 5.041 4.470 -0.008 0.000 0.288 199 S C -1.654 172.630 174.600 -0.525 0.000 1.137 199 S CA -0.647 57.374 58.200 -0.298 0.000 0.992 199 S CB 0.154 63.277 63.200 -0.130 0.000 1.026 199 S HN 0.455 nan 8.310 nan 0.000 0.486 200 F N 3.086 123.059 119.950 0.039 0.000 2.430 200 F HA 0.328 4.849 4.527 -0.009 0.000 0.362 200 F C 1.381 177.193 175.800 0.019 0.000 1.103 200 F CA -0.674 57.341 58.000 0.025 0.000 1.045 200 F CB 1.774 40.782 39.000 0.014 0.000 1.276 200 F HN 0.656 nan 8.300 nan 0.000 0.444 201 T N -3.400 111.226 114.554 0.121 0.000 3.003 201 T HA 0.099 4.445 4.350 -0.008 0.000 0.261 201 T C 0.801 175.542 174.700 0.068 0.000 1.003 201 T CA 0.105 62.251 62.100 0.076 0.000 0.917 201 T CB -0.233 68.655 68.868 0.034 0.000 1.084 201 T HN 0.434 nan 8.240 nan 0.000 0.522 202 T N 0.964 115.567 114.554 0.083 0.000 2.754 202 T HA 0.291 4.636 4.350 -0.008 0.000 0.286 202 T C 1.707 176.443 174.700 0.060 0.000 0.997 202 T CA 0.284 62.422 62.100 0.063 0.000 0.982 202 T CB 0.864 69.769 68.868 0.062 0.000 1.027 202 T HN 0.222 nan 8.240 nan 0.000 0.529 203 T N -2.019 112.562 114.554 0.044 0.000 2.995 203 T HA 0.109 4.454 4.350 -0.008 0.000 0.269 203 T C 1.829 176.552 174.700 0.040 0.000 1.091 203 T CA 0.454 62.577 62.100 0.037 0.000 1.128 203 T CB -0.548 68.335 68.868 0.025 0.000 0.891 203 T HN 0.811 nan 8.240 nan 0.000 0.492 204 A N 0.670 123.518 122.820 0.047 0.000 2.327 204 A HA 0.766 5.081 4.320 -0.008 0.000 0.228 204 A C 2.311 179.927 177.584 0.053 0.000 1.275 204 A CA 0.544 52.609 52.037 0.047 0.000 0.875 204 A CB -0.906 18.124 19.000 0.050 0.000 0.925 204 A HN 0.576 nan 8.150 nan 0.000 0.493 205 A N 0.610 123.468 122.820 0.063 0.000 1.841 205 A HA 0.056 4.372 4.320 -0.008 0.000 0.216 205 A C 2.528 180.082 177.584 -0.051 0.000 1.199 205 A CA 2.179 54.252 52.037 0.060 0.000 0.621 205 A CB -1.259 17.803 19.000 0.104 0.000 0.835 205 A HN 1.190 nan 8.150 nan 0.000 0.445 206 A N -0.185 122.614 122.820 -0.035 0.000 1.881 206 A HA -0.050 4.265 4.320 -0.008 0.000 0.219 206 A C 2.573 180.118 177.584 -0.066 0.000 1.215 206 A CA 3.199 55.202 52.037 -0.058 0.000 0.648 206 A CB -1.382 17.604 19.000 -0.023 0.000 0.832 206 A HN 1.395 nan 8.150 nan 0.000 0.455 207 A N -0.925 121.878 122.820 -0.027 0.000 1.978 207 A HA -0.089 4.226 4.320 -0.008 0.000 0.220 207 A C 2.134 179.703 177.584 -0.024 0.000 1.170 207 A CA 1.719 53.748 52.037 -0.014 0.000 0.636 207 A CB -0.575 18.435 19.000 0.016 0.000 0.810 207 A HN 0.543 nan 8.150 nan 0.000 0.448 208 I N -1.040 119.505 120.570 -0.042 0.000 2.333 208 I HA -0.140 4.025 4.170 -0.008 0.000 0.246 208 I C 2.259 178.256 176.117 -0.201 0.000 1.106 208 I CA 0.792 62.077 61.300 -0.024 0.000 1.411 208 I CB -0.053 37.977 38.000 0.050 0.000 1.082 208 I HN 0.142 nan 8.210 nan 0.000 0.420 209 V N 0.600 120.319 119.914 -0.325 0.000 2.453 209 V HA -0.224 3.891 4.120 -0.008 0.000 0.247 209 V C 2.548 178.497 176.094 -0.242 0.000 1.048 209 V CA 1.628 63.678 62.300 -0.417 0.000 1.049 209 V CB -0.761 30.764 31.823 -0.496 0.000 0.672 209 V HN 0.376 nan 8.190 nan 0.000 0.457 210 R N 0.431 120.840 120.500 -0.152 0.000 2.091 210 R HA -0.261 4.074 4.340 -0.008 0.000 0.238 210 R C 2.081 178.330 176.300 -0.084 0.000 1.136 210 R CA 2.454 58.500 56.100 -0.089 0.000 0.959 210 R CB -0.401 29.865 30.300 -0.055 0.000 0.856 210 R HN 0.608 nan 8.270 nan 0.000 0.437 211 D N -0.366 119.985 120.400 -0.081 0.000 2.123 211 D HA -0.088 4.547 4.640 -0.008 0.000 0.200 211 D C 1.864 178.096 176.300 -0.113 0.000 0.976 211 D CA 1.203 55.181 54.000 -0.036 0.000 0.831 211 D CB 0.063 40.902 40.800 0.065 0.000 0.974 211 D HN 0.298 nan 8.370 nan 0.000 0.469 212 I N 0.446 120.814 120.570 -0.337 0.000 2.163 212 I HA -0.274 3.891 4.170 -0.008 0.000 0.243 212 I C 2.506 178.517 176.117 -0.175 0.000 1.085 212 I CA 1.127 62.143 61.300 -0.473 0.000 1.347 212 I CB -0.353 37.258 38.000 -0.650 0.000 1.044 212 I HN 0.047 nan 8.210 nan 0.000 0.408 213 K N 1.123 121.456 120.400 -0.111 0.000 2.059 213 K HA -0.265 4.050 4.320 -0.008 0.000 0.212 213 K C 1.902 178.519 176.600 0.028 0.000 1.050 213 K CA 2.085 58.387 56.287 0.026 0.000 0.927 213 K CB -0.087 32.441 32.500 0.048 0.000 0.714 213 K HN 0.410 nan 8.250 nan 0.000 0.447 214 E N -0.517 119.654 120.200 -0.048 0.000 2.285 214 E HA -0.085 4.260 4.350 -0.008 0.000 0.194 214 E C 1.761 178.339 176.600 -0.037 0.000 0.997 214 E CA 0.618 56.963 56.400 -0.091 0.000 0.845 214 E CB 0.296 29.944 29.700 -0.087 0.000 0.782 214 E HN 0.212 nan 8.360 nan 0.000 0.491 215 K N -0.154 120.254 120.400 0.013 0.000 2.313 215 K HA 0.165 4.480 4.320 -0.008 0.000 0.197 215 K C 1.793 178.448 176.600 0.091 0.000 1.061 215 K CA 0.372 56.694 56.287 0.058 0.000 0.980 215 K CB 0.733 33.298 32.500 0.109 0.000 0.888 215 K HN 0.129 nan 8.250 nan 0.000 0.502 216 L N 0.245 121.527 121.223 0.097 0.000 2.717 216 L HA 0.296 4.632 4.340 -0.008 0.000 0.239 216 L C 0.877 177.897 176.870 0.250 0.000 1.086 216 L CA -0.212 54.718 54.840 0.151 0.000 0.897 216 L CB 0.270 42.396 42.059 0.111 0.000 1.214 216 L HN -0.126 nan 8.230 nan 0.000 0.508 217 A N 0.659 123.632 122.820 0.255 0.000 2.466 217 A HA 0.346 4.661 4.320 -0.008 0.000 0.238 217 A C -0.723 177.162 177.584 0.501 0.000 1.074 217 A CA 0.342 52.583 52.037 0.339 0.000 0.774 217 A CB -0.205 19.055 19.000 0.432 0.000 1.015 217 A HN 0.353 nan 8.150 nan 0.000 0.498 218 Y N -1.848 118.629 120.300 0.295 0.000 2.638 218 Y HA 0.618 5.165 4.550 -0.005 0.000 0.335 218 Y C -1.062 174.955 175.900 0.196 0.000 1.155 218 Y CA -1.498 56.762 58.100 0.267 0.000 1.046 218 Y CB 0.840 39.419 38.460 0.198 0.000 1.303 218 Y HN 0.372 nan 8.280 nan 0.000 0.460 219 V N 2.713 122.770 119.914 0.238 0.000 2.370 219 V HA 0.691 4.806 4.120 -0.008 0.000 0.279 219 V C 0.317 176.473 176.094 0.103 0.000 1.029 219 V CA -0.458 61.879 62.300 0.063 0.000 0.870 219 V CB 0.758 32.626 31.823 0.075 0.000 0.984 219 V HN 1.003 nan 8.190 nan 0.000 0.451 220 A N 4.473 127.290 122.820 -0.005 0.000 2.454 220 A HA 0.361 4.676 4.320 -0.008 0.000 0.260 220 A C 0.963 178.496 177.584 -0.085 0.000 1.106 220 A CA -0.244 51.775 52.037 -0.030 0.000 0.780 220 A CB 0.235 19.140 19.000 -0.158 0.000 1.044 220 A HN 0.895 nan 8.150 nan 0.000 0.498 221 L N 1.369 122.557 121.223 -0.059 0.000 2.083 221 L HA -0.003 4.332 4.340 -0.008 0.000 0.209 221 L C 0.343 177.151 176.870 -0.103 0.000 1.083 221 L CA 2.169 56.955 54.840 -0.091 0.000 0.752 221 L CB -0.077 41.949 42.059 -0.055 0.000 0.899 221 L HN 0.752 nan 8.230 nan 0.000 0.433 222 D N -2.012 118.339 120.400 -0.081 0.000 2.386 222 D HA 0.028 4.664 4.640 -0.008 0.000 0.247 222 D C 0.511 176.790 176.300 -0.034 0.000 1.336 222 D CA -0.495 53.473 54.000 -0.052 0.000 0.976 222 D CB 0.468 41.234 40.800 -0.057 0.000 1.257 222 D HN 0.044 nan 8.370 nan 0.000 0.570 223 F N 3.489 123.358 119.950 -0.134 0.000 2.171 223 F HA -0.083 4.440 4.527 -0.006 0.000 0.300 223 F C 1.687 177.472 175.800 -0.024 0.000 1.090 223 F CA 1.496 59.444 58.000 -0.086 0.000 1.293 223 F CB 0.454 39.450 39.000 -0.006 0.000 1.013 223 F HN 0.330 nan 8.300 nan 0.000 0.486 224 E N 0.411 120.563 120.200 -0.079 0.000 2.112 224 E HA -0.060 4.285 4.350 -0.008 0.000 0.190 224 E C 2.434 178.932 176.600 -0.170 0.000 0.979 224 E CA 0.999 57.297 56.400 -0.170 0.000 0.814 224 E CB -0.811 28.881 29.700 -0.013 0.000 0.762 224 E HN 0.457 nan 8.360 nan 0.000 0.460 225 A N 1.689 124.434 122.820 -0.125 0.000 1.972 225 A HA -0.177 4.138 4.320 -0.008 0.000 0.219 225 A C 2.023 179.505 177.584 -0.170 0.000 1.169 225 A CA 1.197 53.164 52.037 -0.117 0.000 0.635 225 A CB -0.194 18.754 19.000 -0.087 0.000 0.810 225 A HN 0.046 nan 8.150 nan 0.000 0.446 226 E N -0.626 119.401 120.200 -0.289 0.000 2.072 226 E HA -0.113 4.232 4.350 -0.008 0.000 0.190 226 E C 2.084 178.519 176.600 -0.275 0.000 0.982 226 E CA 0.865 56.986 56.400 -0.466 0.000 0.803 226 E CB -0.373 28.672 29.700 -1.093 0.000 0.755 226 E HN 0.490 nan 8.360 nan 0.000 0.453 227 M N 0.621 120.077 119.600 -0.240 0.000 2.108 227 M HA -0.197 4.278 4.480 -0.008 0.000 0.261 227 M C 2.175 178.456 176.300 -0.033 0.000 1.066 227 M CA 1.531 56.792 55.300 -0.065 0.000 1.107 227 M CB -0.907 31.521 32.600 -0.287 0.000 1.356 227 M HN 0.023 nan 8.290 nan 0.000 0.406 228 Q N -0.316 119.438 119.800 -0.076 0.000 2.020 228 Q HA -0.088 4.247 4.340 -0.008 0.000 0.202 228 Q C 2.030 178.017 176.000 -0.021 0.000 0.982 228 Q CA 2.244 58.020 55.803 -0.044 0.000 0.838 228 Q CB -0.717 27.990 28.738 -0.051 0.000 0.899 228 Q HN 0.458 nan 8.270 nan 0.000 0.423 229 T N 0.200 114.734 114.554 -0.033 0.000 2.760 229 T HA -0.233 4.112 4.350 -0.008 0.000 0.269 229 T C 1.571 176.292 174.700 0.034 0.000 1.047 229 T CA 1.348 63.441 62.100 -0.010 0.000 1.139 229 T CB -0.327 68.522 68.868 -0.032 0.000 0.855 229 T HN 0.422 nan 8.240 nan 0.000 0.471 230 A N 0.663 123.528 122.820 0.075 0.000 1.943 230 A HA 0.524 4.840 4.320 -0.008 0.000 0.213 230 A C 2.480 180.106 177.584 0.070 0.000 1.181 230 A CA 1.056 53.170 52.037 0.128 0.000 0.653 230 A CB -0.629 18.533 19.000 0.270 0.000 0.833 230 A HN 0.463 nan 8.150 nan 0.000 0.451 231 A N 0.076 122.920 122.820 0.041 0.000 2.168 231 A HA 0.079 4.395 4.320 -0.008 0.000 0.215 231 A C 2.206 179.796 177.584 0.010 0.000 1.152 231 A CA 1.841 53.887 52.037 0.014 0.000 0.716 231 A CB -0.453 18.545 19.000 -0.003 0.000 0.794 231 A HN 0.900 nan 8.150 nan 0.000 0.465 232 S N -2.634 113.074 115.700 0.013 0.000 2.505 232 S HA 0.327 4.792 4.470 -0.008 0.000 0.216 232 S C 0.734 175.340 174.600 0.011 0.000 1.018 232 S CA 0.691 58.895 58.200 0.007 0.000 0.911 232 S CB -0.065 63.135 63.200 0.000 0.000 0.818 232 S HN 0.462 nan 8.310 nan 0.000 0.497 233 S N 0.277 115.990 115.700 0.021 0.000 2.998 233 S HA 0.651 5.116 4.470 -0.008 0.000 0.321 233 S C 0.039 174.659 174.600 0.034 0.000 1.171 233 S CA 0.210 58.424 58.200 0.024 0.000 0.882 233 S CB 1.123 64.337 63.200 0.022 0.000 1.301 233 S HN 0.623 nan 8.310 nan 0.000 0.629 234 S N -0.198 115.524 115.700 0.037 0.000 2.787 234 S HA 0.393 4.858 4.470 -0.008 0.000 0.255 234 S C 1.145 175.777 174.600 0.054 0.000 1.051 234 S CA 0.481 58.709 58.200 0.046 0.000 1.124 234 S CB 0.240 63.462 63.200 0.037 0.000 1.104 234 S HN 0.956 nan 8.310 nan 0.000 0.623 235 A N 1.520 124.368 122.820 0.047 0.000 2.209 235 A HA 0.411 4.726 4.320 -0.008 0.000 0.212 235 A C 1.691 179.309 177.584 0.056 0.000 1.158 235 A CA 0.614 52.675 52.037 0.040 0.000 0.742 235 A CB -0.603 18.410 19.000 0.022 0.000 0.790 235 A HN 0.582 nan 8.150 nan 0.000 0.472 236 L N -0.675 120.605 121.223 0.096 0.000 2.640 236 L HA 0.155 4.491 4.340 -0.008 0.000 0.230 236 L C 0.226 177.199 176.870 0.173 0.000 1.123 236 L CA -0.112 54.822 54.840 0.155 0.000 0.900 236 L CB 0.023 42.243 42.059 0.268 0.000 1.146 236 L HN 0.336 nan 8.230 nan 0.000 0.484 237 E N 1.006 121.281 120.200 0.125 0.000 2.319 237 E HA 0.350 4.695 4.350 -0.008 0.000 0.268 237 E C -0.413 176.253 176.600 0.109 0.000 1.050 237 E CA -0.397 56.075 56.400 0.121 0.000 0.878 237 E CB 1.193 30.951 29.700 0.097 0.000 1.066 237 E HN -0.073 nan 8.360 nan 0.000 0.406 238 K N 1.042 121.512 120.400 0.118 0.000 2.422 238 K HA 0.383 4.698 4.320 -0.008 0.000 0.251 238 K C -0.964 175.706 176.600 0.117 0.000 0.933 238 K CA -0.692 55.663 56.287 0.112 0.000 0.798 238 K CB 2.287 34.863 32.500 0.128 0.000 1.238 238 K HN 0.370 nan 8.250 nan 0.000 0.428 239 S N 1.295 117.058 115.700 0.104 0.000 2.586 239 S HA 0.376 4.841 4.470 -0.008 0.000 0.274 239 S C -0.894 173.801 174.600 0.158 0.000 1.281 239 S CA -0.467 57.795 58.200 0.104 0.000 1.035 239 S CB 0.396 63.632 63.200 0.059 0.000 0.962 239 S HN 0.517 nan 8.310 nan 0.000 0.512 240 Y N 1.272 121.569 120.300 -0.005 0.000 2.386 240 Y HA 0.350 4.896 4.550 -0.006 0.000 0.334 240 Y C -0.539 175.348 175.900 -0.021 0.000 1.002 240 Y CA -0.573 57.521 58.100 -0.010 0.000 1.068 240 Y CB 1.150 39.602 38.460 -0.013 0.000 1.203 240 Y HN 0.670 nan 8.280 nan 0.000 0.443 241 E N 6.912 126.761 120.200 -0.586 0.000 2.115 241 E HA 0.337 4.682 4.350 -0.008 0.000 0.282 241 E C -0.982 175.306 176.600 -0.520 0.000 0.987 241 E CA -0.454 55.702 56.400 -0.407 0.000 0.797 241 E CB 0.739 30.268 29.700 -0.284 0.000 1.086 241 E HN 0.752 nan 8.360 nan 0.000 0.397 242 L N 5.623 126.731 121.223 -0.190 0.000 2.472 242 L HA 0.127 4.463 4.340 -0.008 0.000 0.260 242 L C -1.364 175.474 176.870 -0.054 0.000 1.209 242 L CA -1.521 53.297 54.840 -0.036 0.000 0.817 242 L CB 0.033 42.132 42.059 0.066 0.000 1.106 242 L HN 0.522 nan 8.230 nan 0.000 0.479 243 P HA -0.214 nan 4.420 nan 0.000 0.218 243 P C 0.524 177.818 177.300 -0.010 0.000 1.152 243 P CA 1.413 64.513 63.100 0.000 0.000 0.857 243 P CB -0.063 31.656 31.700 0.033 0.000 0.787 244 D N -2.185 118.214 120.400 -0.003 0.000 2.325 244 D HA 0.097 4.732 4.640 -0.008 0.000 0.234 244 D C 1.382 177.671 176.300 -0.020 0.000 1.122 244 D CA 0.398 54.394 54.000 -0.008 0.000 0.850 244 D CB -0.907 39.893 40.800 0.000 0.000 0.921 244 D HN 0.256 nan 8.370 nan 0.000 0.513 245 G N 0.132 108.911 108.800 -0.036 0.000 2.245 245 G HA2 -0.347 3.608 3.960 -0.008 0.000 0.264 245 G HA3 -0.347 3.608 3.960 -0.008 0.000 0.264 245 G C 0.223 175.099 174.900 -0.040 0.000 0.985 245 G CA 0.212 45.286 45.100 -0.043 0.000 0.625 245 G HN 0.497 nan 8.290 nan 0.000 0.536 246 Q N 0.173 119.955 119.800 -0.030 0.000 2.311 246 Q HA 0.442 4.777 4.340 -0.008 0.000 0.272 246 Q C 0.040 176.019 176.000 -0.035 0.000 1.012 246 Q CA -0.024 55.764 55.803 -0.026 0.000 0.891 246 Q CB 1.626 30.351 28.738 -0.021 0.000 1.201 246 Q HN 0.206 nan 8.270 nan 0.000 0.391 247 V N 5.501 125.399 119.914 -0.026 0.000 2.394 247 V HA 0.408 4.524 4.120 -0.008 0.000 0.282 247 V C 0.098 176.184 176.094 -0.013 0.000 1.031 247 V CA -0.430 61.857 62.300 -0.022 0.000 0.881 247 V CB 0.797 32.613 31.823 -0.012 0.000 0.982 247 V HN 0.599 nan 8.190 nan 0.000 0.451 248 I N 1.828 122.382 120.570 -0.027 0.000 2.910 248 I HA 0.777 4.942 4.170 -0.008 0.000 0.310 248 I C -0.130 175.992 176.117 0.008 0.000 1.043 248 I CA -0.388 60.838 61.300 -0.123 0.000 1.053 248 I CB 2.502 40.144 38.000 -0.597 0.000 1.242 248 I HN 0.417 nan 8.210 nan 0.000 0.452 249 T N 5.312 119.932 114.554 0.110 0.000 2.794 249 T HA 0.583 4.928 4.350 -0.008 0.000 0.280 249 T C -0.182 174.642 174.700 0.207 0.000 0.987 249 T CA -0.321 61.880 62.100 0.169 0.000 0.993 249 T CB 1.237 70.210 68.868 0.176 0.000 0.939 249 T HN 0.315 nan 8.240 nan 0.000 0.449 250 I N 3.021 123.676 120.570 0.141 0.000 2.382 250 I HA 0.442 4.607 4.170 -0.008 0.000 0.286 250 I C 0.899 177.074 176.117 0.097 0.000 1.002 250 I CA -0.476 60.891 61.300 0.111 0.000 1.135 250 I CB 0.702 38.741 38.000 0.065 0.000 1.288 250 I HN 0.815 nan 8.210 nan 0.000 0.448 251 G N 5.567 114.402 108.800 0.060 0.000 2.968 251 G HA2 -0.008 3.948 3.960 -0.008 0.000 0.206 251 G HA3 -0.008 3.948 3.960 -0.008 0.000 0.206 251 G C 0.763 175.630 174.900 -0.055 0.000 2.051 251 G CA 0.157 45.282 45.100 0.041 0.000 0.773 251 G HN 0.570 nan 8.290 nan 0.000 0.741 252 N N 0.827 119.405 118.700 -0.204 0.000 2.463 252 N HA 0.045 4.780 4.740 -0.008 0.000 0.181 252 N C 1.421 176.455 175.510 -0.794 0.000 1.078 252 N CA 1.032 53.683 53.050 -0.666 0.000 0.902 252 N CB -0.129 38.063 38.487 -0.492 0.000 0.970 252 N HN 0.389 nan 8.380 nan 0.000 0.451 253 E N 0.957 120.936 120.200 -0.369 0.000 2.219 253 E HA -0.118 4.227 4.350 -0.008 0.000 0.198 253 E C 1.755 178.199 176.600 -0.259 0.000 0.998 253 E CA 0.986 57.222 56.400 -0.274 0.000 0.818 253 E CB -0.140 29.472 29.700 -0.146 0.000 0.741 253 E HN 0.441 nan 8.360 nan 0.000 0.477 254 R N -0.358 119.999 120.500 -0.238 0.000 2.091 254 R HA -0.140 4.195 4.340 -0.008 0.000 0.238 254 R C 2.023 178.177 176.300 -0.243 0.000 1.136 254 R CA 1.808 57.853 56.100 -0.091 0.000 0.959 254 R CB -0.367 30.039 30.300 0.177 0.000 0.856 254 R HN 0.410 nan 8.270 nan 0.000 0.437 255 F N -1.563 118.160 119.950 -0.377 0.000 2.717 255 F HA 0.342 4.865 4.527 -0.007 0.000 0.295 255 F C 1.831 177.607 175.800 -0.040 0.000 1.117 255 F CA -0.399 57.340 58.000 -0.436 0.000 1.361 255 F CB -0.127 38.465 39.000 -0.680 0.000 1.112 255 F HN -0.304 nan 8.300 nan 0.000 0.594 256 R N 0.292 120.702 120.500 -0.151 0.000 2.115 256 R HA -0.079 4.257 4.340 -0.008 0.000 0.226 256 R C 2.325 178.777 176.300 0.252 0.000 1.100 256 R CA 1.227 57.454 56.100 0.211 0.000 0.980 256 R CB -0.862 29.469 30.300 0.051 0.000 0.875 256 R HN 0.578 nan 8.270 nan 0.000 0.445 257 C N 1.763 121.106 119.300 0.072 0.000 2.473 257 C HA 0.046 4.501 4.460 -0.008 0.000 0.279 257 C C -0.421 174.586 174.990 0.028 0.000 1.250 257 C CA 0.462 59.574 59.018 0.156 0.000 1.713 257 C CB -0.957 26.801 27.740 0.031 0.000 2.066 257 C HN 0.254 nan 8.230 nan 0.000 0.474 258 P HA -0.093 nan 4.420 nan 0.000 0.221 258 P C 1.230 178.395 177.300 -0.225 0.000 1.150 258 P CA 1.754 64.525 63.100 -0.547 0.000 0.800 258 P CB -0.306 30.674 31.700 -1.200 0.000 0.787 259 E N 1.347 121.480 120.200 -0.113 0.000 2.187 259 E HA -0.213 4.132 4.350 -0.008 0.000 0.199 259 E C 2.011 178.394 176.600 -0.362 0.000 1.004 259 E CA 1.662 57.949 56.400 -0.189 0.000 0.813 259 E CB -1.216 28.272 29.700 -0.353 0.000 0.736 259 E HN 0.161 nan 8.360 nan 0.000 0.468 260 A N 0.004 122.640 122.820 -0.306 0.000 2.139 260 A HA -0.165 4.150 4.320 -0.008 0.000 0.221 260 A C 2.137 179.510 177.584 -0.352 0.000 1.159 260 A CA 1.237 53.015 52.037 -0.431 0.000 0.662 260 A CB -0.596 18.189 19.000 -0.357 0.000 0.796 260 A HN 0.367 nan 8.150 nan 0.000 0.463 261 L N -2.347 118.700 121.223 -0.294 0.000 2.072 261 L HA -0.110 4.226 4.340 -0.008 0.000 0.205 261 L C 2.238 178.803 176.870 -0.509 0.000 1.079 261 L CA 1.252 55.859 54.840 -0.388 0.000 0.752 261 L CB -0.411 41.374 42.059 -0.457 0.000 0.906 261 L HN 0.459 nan 8.230 nan 0.000 0.436 262 F N -0.541 119.237 119.950 -0.287 0.000 2.416 262 F HA -0.017 4.506 4.527 -0.007 0.000 0.296 262 F C 1.016 176.636 175.800 -0.300 0.000 1.099 262 F CA 0.440 58.267 58.000 -0.290 0.000 1.427 262 F CB 0.103 38.837 39.000 -0.444 0.000 1.079 262 F HN 0.071 nan 8.300 nan 0.000 0.536 263 Q N 0.312 119.879 119.800 -0.388 0.000 2.932 263 Q HA 0.200 4.535 4.340 -0.008 0.000 0.248 263 Q C -2.199 173.479 176.000 -0.538 0.000 0.982 263 Q CA -1.630 53.849 55.803 -0.540 0.000 0.730 263 Q CB 1.186 29.326 28.738 -0.998 0.000 1.249 263 Q HN 0.023 nan 8.270 nan 0.000 0.476 264 P HA -0.228 nan 4.420 nan 0.000 0.223 264 P C 1.407 178.615 177.300 -0.154 0.000 1.144 264 P CA 1.394 64.360 63.100 -0.223 0.000 0.783 264 P CB 0.241 31.849 31.700 -0.154 0.000 0.771 265 S N -1.260 114.374 115.700 -0.110 0.000 2.400 265 S HA -0.202 4.263 4.470 -0.008 0.000 0.232 265 S C 1.868 176.544 174.600 0.127 0.000 1.025 265 S CA 0.991 59.201 58.200 0.016 0.000 0.993 265 S CB -2.003 61.231 63.200 0.057 0.000 0.808 265 S HN 0.188 nan 8.310 nan 0.000 0.478 266 F N 1.193 121.031 119.950 -0.187 0.000 2.271 266 F HA -0.022 4.496 4.527 -0.015 0.000 0.302 266 F C 1.578 177.164 175.800 -0.356 0.000 1.063 266 F CA 0.530 58.370 58.000 -0.267 0.000 1.362 266 F CB -0.237 38.493 39.000 -0.449 0.000 1.060 266 F HN 0.239 nan 8.300 nan 0.000 0.521 267 L N -0.449 120.702 121.223 -0.121 0.000 2.857 267 L HA 0.304 4.639 4.340 -0.008 0.000 0.249 267 L C 1.144 177.985 176.870 -0.050 0.000 1.172 267 L CA -0.012 54.744 54.840 -0.140 0.000 0.980 267 L CB 0.067 42.018 42.059 -0.180 0.000 1.299 267 L HN 0.151 nan 8.230 nan 0.000 0.535 268 G N 1.382 110.172 108.800 -0.017 0.000 2.350 268 G HA2 -0.303 3.652 3.960 -0.008 0.000 0.298 268 G HA3 -0.303 3.652 3.960 -0.008 0.000 0.298 268 G C -0.168 174.719 174.900 -0.021 0.000 1.037 268 G CA 0.300 45.397 45.100 -0.005 0.000 1.074 268 G HN 0.305 nan 8.290 nan 0.000 0.511 269 M N -0.937 118.642 119.600 -0.034 0.000 2.393 269 M HA 0.364 4.839 4.480 -0.008 0.000 0.316 269 M C 1.044 177.320 176.300 -0.040 0.000 1.087 269 M CA -0.667 54.605 55.300 -0.045 0.000 0.937 269 M CB 1.717 34.275 32.600 -0.071 0.000 1.668 269 M HN 0.199 nan 8.290 nan 0.000 0.438 270 E N 0.451 120.631 120.200 -0.034 0.000 2.385 270 E HA 0.011 4.356 4.350 -0.008 0.000 0.194 270 E C 0.322 176.899 176.600 -0.038 0.000 1.013 270 E CA -0.010 56.373 56.400 -0.028 0.000 0.866 270 E CB 0.409 30.098 29.700 -0.020 0.000 0.832 270 E HN 0.753 nan 8.360 nan 0.000 0.500 271 S N 0.851 116.521 115.700 -0.050 0.000 2.569 271 S HA 0.255 4.720 4.470 -0.008 0.000 0.274 271 S C 0.367 174.926 174.600 -0.069 0.000 1.353 271 S CA -0.501 57.663 58.200 -0.060 0.000 1.023 271 S CB 1.170 64.329 63.200 -0.069 0.000 0.876 271 S HN 0.161 nan 8.310 nan 0.000 0.540 272 A N 1.972 124.749 122.820 -0.072 0.000 2.407 272 A HA 0.597 4.912 4.320 -0.008 0.000 0.248 272 A C 0.955 178.475 177.584 -0.107 0.000 1.082 272 A CA -0.123 51.860 52.037 -0.090 0.000 0.785 272 A CB -0.607 18.337 19.000 -0.093 0.000 1.020 272 A HN 1.275 nan 8.150 nan 0.000 0.489 273 G N -0.263 108.477 108.800 -0.100 0.000 2.621 273 G HA2 0.396 4.351 3.960 -0.008 0.000 0.271 273 G HA3 0.396 4.351 3.960 -0.008 0.000 0.271 273 G C 1.018 175.859 174.900 -0.097 0.000 1.236 273 G CA -0.037 45.024 45.100 -0.066 0.000 0.958 273 G HN 1.135 nan 8.290 nan 0.000 0.512 274 I N -1.800 118.680 120.570 -0.150 0.000 2.286 274 I HA -0.168 3.997 4.170 -0.008 0.000 0.248 274 I C 2.388 178.487 176.117 -0.031 0.000 1.115 274 I CA 1.807 63.001 61.300 -0.177 0.000 1.392 274 I CB -0.661 37.130 38.000 -0.348 0.000 1.065 274 I HN 0.600 nan 8.210 nan 0.000 0.418 275 H N 1.125 120.125 119.070 -0.117 0.000 2.387 275 H HA -0.085 4.465 4.556 -0.009 0.000 0.299 275 H C 1.731 177.101 175.328 0.071 0.000 1.090 275 H CA 1.900 57.982 56.048 0.058 0.000 1.332 275 H CB -0.903 28.973 29.762 0.190 0.000 1.386 275 H HN 0.570 nan 8.280 nan 0.000 0.516 276 E N 0.430 120.283 120.200 -0.577 0.000 2.112 276 E HA -0.061 4.284 4.350 -0.008 0.000 0.190 276 E C 1.821 178.366 176.600 -0.092 0.000 0.979 276 E CA 1.030 57.210 56.400 -0.367 0.000 0.814 276 E CB 0.275 29.674 29.700 -0.501 0.000 0.762 276 E HN 0.493 nan 8.360 nan 0.000 0.460 277 T N 0.218 114.705 114.554 -0.112 0.000 2.833 277 T HA -0.125 4.220 4.350 -0.008 0.000 0.269 277 T C 1.798 176.475 174.700 -0.038 0.000 1.054 277 T CA 1.586 63.647 62.100 -0.064 0.000 1.135 277 T CB -0.254 68.567 68.868 -0.078 0.000 0.869 277 T HN 0.170 nan 8.240 nan 0.000 0.466 278 T N 0.861 115.404 114.554 -0.018 0.000 2.732 278 T HA -0.045 4.300 4.350 -0.008 0.000 0.261 278 T C 1.551 176.238 174.700 -0.021 0.000 1.040 278 T CA 1.022 63.115 62.100 -0.012 0.000 1.145 278 T CB -0.573 68.311 68.868 0.027 0.000 0.866 278 T HN 0.415 nan 8.240 nan 0.000 0.427 279 Y N 2.674 122.926 120.300 -0.080 0.000 2.002 279 Y HA -0.330 4.214 4.550 -0.009 0.000 0.268 279 Y C 2.118 177.970 175.900 -0.080 0.000 1.177 279 Y CA 1.877 59.935 58.100 -0.070 0.000 1.111 279 Y CB -0.935 37.514 38.460 -0.017 0.000 0.952 279 Y HN 0.286 nan 8.280 nan 0.000 0.491 280 N N -0.872 117.770 118.700 -0.097 0.000 2.094 280 N HA -0.230 4.505 4.740 -0.008 0.000 0.191 280 N C 1.982 177.378 175.510 -0.190 0.000 1.023 280 N CA 1.324 54.278 53.050 -0.160 0.000 0.857 280 N CB -0.324 38.145 38.487 -0.030 0.000 1.013 280 N HN 0.289 nan 8.380 nan 0.000 0.426 281 S N 0.899 116.508 115.700 -0.152 0.000 2.356 281 S HA -0.041 4.424 4.470 -0.008 0.000 0.223 281 S C 1.995 176.476 174.600 -0.198 0.000 1.032 281 S CA 0.755 58.865 58.200 -0.149 0.000 1.005 281 S CB -0.149 62.979 63.200 -0.120 0.000 0.867 281 S HN 0.233 nan 8.310 nan 0.000 0.449 282 I N 1.395 121.804 120.570 -0.268 0.000 2.208 282 I HA -0.209 3.956 4.170 -0.008 0.000 0.245 282 I C 2.043 177.990 176.117 -0.284 0.000 1.097 282 I CA 0.958 62.065 61.300 -0.321 0.000 1.363 282 I CB -0.311 37.372 38.000 -0.529 0.000 1.051 282 I HN 0.290 nan 8.210 nan 0.000 0.413 283 M N 0.243 119.620 119.600 -0.371 0.000 2.549 283 M HA -0.128 4.347 4.480 -0.008 0.000 0.260 283 M C 1.677 177.886 176.300 -0.152 0.000 1.076 283 M CA 1.432 56.551 55.300 -0.301 0.000 1.090 283 M CB -1.027 31.301 32.600 -0.454 0.000 1.418 283 M HN 0.185 nan 8.290 nan 0.000 0.486 284 K N -1.070 119.260 120.400 -0.116 0.000 2.417 284 K HA 0.129 4.444 4.320 -0.008 0.000 0.196 284 K C 0.002 176.645 176.600 0.071 0.000 1.023 284 K CA -0.140 56.139 56.287 -0.013 0.000 1.122 284 K CB 0.311 32.811 32.500 -0.000 0.000 0.850 284 K HN 0.231 nan 8.250 nan 0.000 0.521 285 C N 1.240 120.540 119.300 0.000 0.000 2.391 285 C HA 0.174 4.630 4.460 -0.008 0.000 0.339 285 C C 0.220 175.209 174.990 -0.002 0.000 1.205 285 C CA -1.343 57.697 59.018 0.037 0.000 1.937 285 C CB 0.982 28.694 27.740 -0.047 0.000 2.341 285 C HN 0.453 nan 8.230 nan 0.000 0.516 286 D N 1.156 121.549 120.400 -0.012 0.000 2.772 286 D HA -0.096 4.540 4.640 -0.008 0.000 0.227 286 D C 1.097 177.366 176.300 -0.053 0.000 1.114 286 D CA 0.552 54.517 54.000 -0.058 0.000 0.832 286 D CB 0.770 41.504 40.800 -0.109 0.000 1.154 286 D HN 0.407 nan 8.370 nan 0.000 0.514 287 V N 3.659 123.553 119.914 -0.034 0.000 2.439 287 V HA -0.306 3.809 4.120 -0.008 0.000 0.253 287 V C 1.344 177.435 176.094 -0.005 0.000 1.074 287 V CA 2.465 64.758 62.300 -0.011 0.000 1.076 287 V CB -0.319 31.503 31.823 -0.002 0.000 0.664 287 V HN 0.619 nan 8.190 nan 0.000 0.461 288 D N -0.298 120.085 120.400 -0.029 0.000 2.269 288 D HA -0.036 4.599 4.640 -0.008 0.000 0.208 288 D C 1.758 178.049 176.300 -0.015 0.000 0.963 288 D CA 1.643 55.630 54.000 -0.020 0.000 0.864 288 D CB -0.115 40.661 40.800 -0.040 0.000 0.936 288 D HN 0.788 nan 8.370 nan 0.000 0.505 289 I N -2.631 117.906 120.570 -0.054 0.000 3.783 289 I HA 0.163 4.328 4.170 -0.008 0.000 0.310 289 I C 1.706 177.849 176.117 0.043 0.000 1.274 289 I CA -0.067 61.220 61.300 -0.022 0.000 1.294 289 I CB 0.183 38.075 38.000 -0.179 0.000 1.051 289 I HN -0.273 nan 8.210 nan 0.000 0.435 290 R N 2.178 122.699 120.500 0.034 0.000 2.105 290 R HA -0.186 4.149 4.340 -0.008 0.000 0.239 290 R C 2.244 178.659 176.300 0.192 0.000 1.135 290 R CA 1.913 58.047 56.100 0.055 0.000 0.967 290 R CB -0.526 29.823 30.300 0.082 0.000 0.861 290 R HN 0.484 nan 8.270 nan 0.000 0.442 291 K N 1.024 121.543 120.400 0.198 0.000 2.103 291 K HA -0.183 4.132 4.320 -0.008 0.000 0.207 291 K C 0.957 177.672 176.600 0.190 0.000 1.048 291 K CA 1.956 58.374 56.287 0.218 0.000 0.930 291 K CB 0.056 32.633 32.500 0.128 0.000 0.716 291 K HN 0.038 nan 8.250 nan 0.000 0.444 292 D N 0.424 120.912 120.400 0.146 0.000 2.277 292 D HA -0.066 4.569 4.640 -0.008 0.000 0.208 292 D C 1.804 178.167 176.300 0.104 0.000 0.962 292 D CA 0.429 54.505 54.000 0.127 0.000 0.865 292 D CB 0.125 41.012 40.800 0.144 0.000 0.939 292 D HN 0.127 nan 8.370 nan 0.000 0.510 293 L N 0.019 121.286 121.223 0.074 0.000 2.005 293 L HA -0.135 4.201 4.340 -0.008 0.000 0.207 293 L C 2.096 178.970 176.870 0.006 0.000 1.072 293 L CA 1.425 56.260 54.840 -0.007 0.000 0.744 293 L CB -1.287 40.702 42.059 -0.117 0.000 0.895 293 L HN 0.066 nan 8.230 nan 0.000 0.433 294 Y N 0.012 120.340 120.300 0.046 0.000 2.151 294 Y HA -0.178 4.367 4.550 -0.008 0.000 0.284 294 Y C 2.384 178.314 175.900 0.049 0.000 1.166 294 Y CA 1.578 59.710 58.100 0.054 0.000 1.163 294 Y CB -0.965 37.530 38.460 0.058 0.000 0.974 294 Y HN 0.221 nan 8.280 nan 0.000 0.511 295 G N -1.105 107.821 108.800 0.210 0.000 3.026 295 G HA2 -0.066 3.889 3.960 -0.008 0.000 0.208 295 G HA3 -0.066 3.889 3.960 -0.008 0.000 0.208 295 G C 0.438 175.393 174.900 0.091 0.000 1.169 295 G CA 0.070 45.248 45.100 0.130 0.000 0.788 295 G HN 0.316 nan 8.290 nan 0.000 0.533 296 N N 0.648 119.398 118.700 0.083 0.000 2.651 296 N HA 0.107 4.842 4.740 -0.008 0.000 0.277 296 N C -0.916 174.619 175.510 0.041 0.000 1.787 296 N CA -0.152 52.930 53.050 0.054 0.000 0.818 296 N CB 2.010 40.521 38.487 0.041 0.000 1.316 296 N HN -0.111 nan 8.380 nan 0.000 0.503 297 V N 1.716 121.662 119.914 0.054 0.000 2.370 297 V HA 0.177 4.293 4.120 -0.008 0.000 0.257 297 V C 0.597 176.715 176.094 0.040 0.000 1.064 297 V CA -0.309 62.017 62.300 0.043 0.000 0.975 297 V CB 0.893 32.757 31.823 0.069 0.000 1.067 297 V HN 0.019 nan 8.190 nan 0.000 0.485 298 V N 7.102 127.029 119.914 0.022 0.000 2.383 298 V HA 0.360 4.475 4.120 -0.008 0.000 0.275 298 V C 0.216 176.323 176.094 0.021 0.000 1.036 298 V CA -0.467 61.845 62.300 0.021 0.000 0.889 298 V CB 1.466 33.294 31.823 0.008 0.000 0.985 298 V HN 0.615 nan 8.190 nan 0.000 0.459 299 L N 4.213 125.455 121.223 0.031 0.000 2.326 299 L HA 0.583 4.918 4.340 -0.008 0.000 0.278 299 L C 0.353 177.236 176.870 0.022 0.000 1.092 299 L CA 0.357 55.216 54.840 0.032 0.000 0.810 299 L CB 1.441 43.529 42.059 0.048 0.000 1.153 299 L HN 0.701 nan 8.230 nan 0.000 0.439 300 S N 1.390 117.101 115.700 0.018 0.000 2.546 300 S HA 0.883 5.348 4.470 -0.008 0.000 0.274 300 S C -0.466 174.141 174.600 0.012 0.000 1.121 300 S CA 0.229 58.438 58.200 0.015 0.000 0.887 300 S CB 1.851 65.060 63.200 0.016 0.000 1.094 300 S HN 1.105 nan 8.310 nan 0.000 0.474 301 G N 1.731 110.533 108.800 0.004 0.000 2.570 301 G HA2 0.180 4.136 3.960 -0.008 0.000 0.686 301 G HA3 0.180 4.136 3.960 -0.008 0.000 0.686 301 G C 0.711 175.586 174.900 -0.041 0.000 1.257 301 G CA -0.027 45.071 45.100 -0.004 0.000 0.846 301 G HN 1.472 nan 8.290 nan 0.000 0.627 302 G N -0.916 107.850 108.800 -0.057 0.000 2.440 302 G HA2 -0.001 3.954 3.960 -0.008 0.000 0.218 302 G HA3 -0.001 3.954 3.960 -0.008 0.000 0.218 302 G C 1.722 176.544 174.900 -0.130 0.000 1.154 302 G CA 2.340 47.376 45.100 -0.107 0.000 0.767 302 G HN 1.425 nan 8.290 nan 0.000 0.552 303 T N 0.680 115.200 114.554 -0.057 0.000 3.160 303 T HA 0.010 4.356 4.350 -0.008 0.000 0.257 303 T C 2.348 177.115 174.700 0.111 0.000 1.147 303 T CA 1.477 63.586 62.100 0.014 0.000 1.064 303 T CB -0.193 68.727 68.868 0.085 0.000 0.949 303 T HN 0.554 nan 8.240 nan 0.000 0.526 304 T N -0.943 113.635 114.554 0.040 0.000 3.144 304 T HA 0.191 4.537 4.350 -0.008 0.000 0.249 304 T C 1.708 176.440 174.700 0.053 0.000 1.089 304 T CA -0.174 61.982 62.100 0.093 0.000 0.989 304 T CB -0.261 68.640 68.868 0.055 0.000 0.992 304 T HN 0.045 nan 8.240 nan 0.000 0.540 305 M N 0.876 120.414 119.600 -0.104 0.000 2.476 305 M HA 0.299 4.774 4.480 -0.008 0.000 0.262 305 M C -0.116 176.123 176.300 -0.101 0.000 1.079 305 M CA -0.386 54.826 55.300 -0.147 0.000 1.104 305 M CB -1.261 31.200 32.600 -0.231 0.000 1.409 305 M HN 0.300 nan 8.290 nan 0.000 0.467 306 F N 2.018 122.002 119.950 0.056 0.000 2.612 306 F HA 0.031 4.552 4.527 -0.010 0.000 0.389 306 F C -1.583 174.282 175.800 0.108 0.000 1.055 306 F CA -1.512 56.544 58.000 0.094 0.000 1.232 306 F CB -0.787 38.282 39.000 0.115 0.000 1.044 306 F HN 0.006 nan 8.300 nan 0.000 0.560 307 P HA 0.106 nan 4.420 nan 0.000 0.266 307 P C 0.803 178.252 177.300 0.249 0.000 1.195 307 P CA 1.049 64.277 63.100 0.212 0.000 0.768 307 P CB 0.712 32.520 31.700 0.179 0.000 0.838 308 G N 2.494 111.395 108.800 0.168 0.000 2.225 308 G HA2 -0.350 3.605 3.960 -0.008 0.000 0.254 308 G HA3 -0.350 3.605 3.960 -0.008 0.000 0.254 308 G C 0.991 175.970 174.900 0.131 0.000 0.988 308 G CA 0.242 45.427 45.100 0.141 0.000 0.625 308 G HN 0.555 nan 8.290 nan 0.000 0.527 309 I N 1.041 121.724 120.570 0.189 0.000 2.361 309 I HA 0.022 4.187 4.170 -0.008 0.000 0.251 309 I C 2.933 179.161 176.117 0.185 0.000 1.133 309 I CA 2.043 63.479 61.300 0.226 0.000 1.413 309 I CB -0.213 37.965 38.000 0.296 0.000 1.073 309 I HN 0.396 nan 8.210 nan 0.000 0.424 310 A N 0.287 123.187 122.820 0.132 0.000 1.873 310 A HA -0.234 4.081 4.320 -0.008 0.000 0.215 310 A C 1.947 179.580 177.584 0.082 0.000 1.186 310 A CA 1.967 54.067 52.037 0.105 0.000 0.616 310 A CB -0.662 18.386 19.000 0.081 0.000 0.823 310 A HN 0.403 nan 8.150 nan 0.000 0.442 311 D N -0.708 119.726 120.400 0.057 0.000 2.123 311 D HA -0.161 4.474 4.640 -0.008 0.000 0.196 311 D C 2.111 178.411 176.300 -0.001 0.000 0.992 311 D CA 1.663 55.679 54.000 0.026 0.000 0.833 311 D CB -0.253 40.555 40.800 0.013 0.000 0.954 311 D HN 0.393 nan 8.370 nan 0.000 0.455 312 R N 0.102 120.583 120.500 -0.032 0.000 2.090 312 R HA 0.017 4.352 4.340 -0.008 0.000 0.228 312 R C 2.115 178.378 176.300 -0.061 0.000 1.110 312 R CA 0.812 56.817 56.100 -0.159 0.000 0.973 312 R CB -0.270 29.797 30.300 -0.388 0.000 0.869 312 R HN 0.036 nan 8.270 nan 0.000 0.440 313 M N 0.882 120.556 119.600 0.123 0.000 2.175 313 M HA -0.120 4.355 4.480 -0.008 0.000 0.264 313 M C 1.894 178.280 176.300 0.143 0.000 1.063 313 M CA 1.341 56.772 55.300 0.219 0.000 1.119 313 M CB -1.183 31.554 32.600 0.228 0.000 1.377 313 M HN 0.320 nan 8.290 nan 0.000 0.415 314 N N 1.339 120.096 118.700 0.096 0.000 2.120 314 N HA -0.209 4.526 4.740 -0.008 0.000 0.188 314 N C 1.665 177.210 175.510 0.059 0.000 1.024 314 N CA 1.668 54.766 53.050 0.080 0.000 0.852 314 N CB -0.045 38.477 38.487 0.058 0.000 1.003 314 N HN 0.476 nan 8.380 nan 0.000 0.424 315 K N 0.645 121.060 120.400 0.024 0.000 2.001 315 K HA -0.093 4.223 4.320 -0.008 0.000 0.208 315 K C 1.677 178.287 176.600 0.015 0.000 1.048 315 K CA 1.161 57.447 56.287 -0.003 0.000 0.932 315 K CB -0.094 32.378 32.500 -0.047 0.000 0.715 315 K HN -0.037 nan 8.250 nan 0.000 0.437 316 E N 1.002 121.216 120.200 0.024 0.000 2.118 316 E HA -0.182 4.164 4.350 -0.008 0.000 0.195 316 E C 2.094 178.792 176.600 0.164 0.000 0.992 316 E CA 1.153 57.612 56.400 0.098 0.000 0.804 316 E CB -0.160 29.617 29.700 0.129 0.000 0.741 316 E HN 0.443 nan 8.360 nan 0.000 0.458 317 L N 0.283 121.611 121.223 0.174 0.000 2.270 317 L HA -0.044 4.291 4.340 -0.008 0.000 0.210 317 L C 2.343 179.293 176.870 0.134 0.000 1.104 317 L CA 0.793 55.757 54.840 0.205 0.000 0.804 317 L CB -0.306 41.917 42.059 0.273 0.000 0.937 317 L HN 0.079 nan 8.230 nan 0.000 0.450 318 T N 0.290 114.889 114.554 0.076 0.000 2.684 318 T HA -0.200 4.145 4.350 -0.008 0.000 0.267 318 T C 1.999 176.698 174.700 -0.001 0.000 1.036 318 T CA 1.475 63.586 62.100 0.018 0.000 1.148 318 T CB -0.173 68.701 68.868 0.011 0.000 0.863 318 T HN 0.437 nan 8.240 nan 0.000 0.436 319 A N 0.616 123.441 122.820 0.008 0.000 2.019 319 A HA 0.055 4.370 4.320 -0.008 0.000 0.219 319 A C 2.186 179.744 177.584 -0.043 0.000 1.164 319 A CA 1.151 53.181 52.037 -0.012 0.000 0.644 319 A CB -0.586 18.413 19.000 -0.000 0.000 0.805 319 A HN 0.501 nan 8.150 nan 0.000 0.449 320 L N -1.716 119.476 121.223 -0.051 0.000 2.463 320 L HA 0.247 4.582 4.340 -0.008 0.000 0.219 320 L C 1.306 178.112 176.870 -0.106 0.000 1.088 320 L CA 0.237 54.961 54.840 -0.193 0.000 0.849 320 L CB -0.080 41.768 42.059 -0.352 0.000 1.012 320 L HN 0.389 nan 8.230 nan 0.000 0.468 321 A N -0.180 122.641 122.820 0.000 0.000 2.294 321 A HA 0.629 4.944 4.320 -0.008 0.000 0.330 321 A C -2.345 175.195 177.584 -0.073 0.000 1.133 321 A CA -1.435 50.595 52.037 -0.012 0.000 0.836 321 A CB 0.039 18.843 19.000 -0.327 0.000 1.190 321 A HN -0.120 nan 8.150 nan 0.000 0.492 322 P HA 0.023 nan 4.420 nan 0.000 0.266 322 P C 0.996 178.246 177.300 -0.084 0.000 1.193 322 P CA 0.548 63.615 63.100 -0.056 0.000 0.770 322 P CB 0.623 32.297 31.700 -0.043 0.000 0.836 323 S N 0.341 116.010 115.700 -0.052 0.000 2.469 323 S HA -0.129 4.336 4.470 -0.008 0.000 0.238 323 S C 1.212 175.782 174.600 -0.050 0.000 0.998 323 S CA 1.553 59.725 58.200 -0.047 0.000 0.957 323 S CB -1.297 61.886 63.200 -0.029 0.000 0.764 323 S HN 0.599 nan 8.310 nan 0.000 0.514 324 T N -1.609 112.913 114.554 -0.054 0.000 3.145 324 T HA 0.436 4.781 4.350 -0.008 0.000 0.255 324 T C 0.178 174.839 174.700 -0.065 0.000 1.039 324 T CA -0.572 61.501 62.100 -0.045 0.000 0.928 324 T CB -0.303 68.547 68.868 -0.029 0.000 1.029 324 T HN 0.261 nan 8.240 nan 0.000 0.554 325 M N 2.882 122.412 119.600 -0.117 0.000 2.188 325 M HA 0.325 4.800 4.480 -0.008 0.000 0.354 325 M C 0.025 176.257 176.300 -0.113 0.000 1.342 325 M CA -1.089 54.103 55.300 -0.181 0.000 1.117 325 M CB 0.433 32.779 32.600 -0.423 0.000 1.670 325 M HN 0.025 nan 8.290 nan 0.000 0.466 326 K N 5.810 126.178 120.400 -0.052 0.000 2.316 326 K HA 0.291 4.606 4.320 -0.008 0.000 0.289 326 K C -1.177 175.441 176.600 0.029 0.000 1.070 326 K CA -0.213 56.071 56.287 -0.004 0.000 0.928 326 K CB 0.269 32.781 32.500 0.020 0.000 1.039 326 K HN 0.630 nan 8.250 nan 0.000 0.480 327 I N 4.504 125.096 120.570 0.037 0.000 2.354 327 I HA 0.257 4.422 4.170 -0.008 0.000 0.292 327 I C -0.219 175.950 176.117 0.087 0.000 0.989 327 I CA -0.610 60.749 61.300 0.099 0.000 1.188 327 I CB 1.325 39.382 38.000 0.095 0.000 1.342 327 I HN 0.551 nan 8.210 nan 0.000 0.457 328 K N 7.002 127.463 120.400 0.102 0.000 2.463 328 K HA 0.548 4.863 4.320 -0.008 0.000 0.255 328 K C -1.227 175.423 176.600 0.083 0.000 0.942 328 K CA -0.570 55.764 56.287 0.078 0.000 0.814 328 K CB 1.575 34.113 32.500 0.064 0.000 1.122 328 K HN 0.390 nan 8.250 nan 0.000 0.425 329 I N 5.894 126.509 120.570 0.076 0.000 2.331 329 I HA 0.297 4.463 4.170 -0.008 0.000 0.292 329 I C -0.229 175.924 176.117 0.060 0.000 0.998 329 I CA -0.808 60.537 61.300 0.075 0.000 1.267 329 I CB 0.968 39.019 38.000 0.084 0.000 1.386 329 I HN 0.568 nan 8.210 nan 0.000 0.476 330 I N 5.587 126.189 120.570 0.053 0.000 2.355 330 I HA 0.483 4.649 4.170 -0.008 0.000 0.288 330 I C 0.312 176.454 176.117 0.042 0.000 0.999 330 I CA -0.077 61.249 61.300 0.043 0.000 1.163 330 I CB 1.713 39.734 38.000 0.037 0.000 1.316 330 I HN 0.668 nan 8.210 nan 0.000 0.454 331 A N 7.648 130.493 122.820 0.041 0.000 2.842 331 A HA 0.728 5.043 4.320 -0.008 0.000 0.339 331 A C -2.590 175.011 177.584 0.029 0.000 1.177 331 A CA -1.344 50.717 52.037 0.039 0.000 0.797 331 A CB -0.300 18.730 19.000 0.051 0.000 1.094 331 A HN 0.394 nan 8.150 nan 0.000 0.474 332 P HA 0.221 nan 4.420 nan 0.000 0.268 332 P C -2.003 175.302 177.300 0.008 0.000 1.205 332 P CA -1.062 62.050 63.100 0.020 0.000 0.771 332 P CB 0.622 32.337 31.700 0.026 0.000 0.858 333 P HA -0.192 nan 4.420 nan 0.000 0.216 333 P C 1.043 178.321 177.300 -0.038 0.000 1.150 333 P CA 1.383 64.475 63.100 -0.013 0.000 0.837 333 P CB -0.149 31.549 31.700 -0.003 0.000 0.786 334 E N 1.130 121.321 120.200 -0.015 0.000 2.463 334 E HA -0.114 4.231 4.350 -0.008 0.000 0.191 334 E C 1.437 178.013 176.600 -0.040 0.000 1.083 334 E CA 0.079 56.465 56.400 -0.024 0.000 0.872 334 E CB -0.648 29.088 29.700 0.060 0.000 0.966 334 E HN 0.362 nan 8.360 nan 0.000 0.491 335 R N 1.148 121.622 120.500 -0.042 0.000 2.293 335 R HA -0.048 4.287 4.340 -0.008 0.000 0.219 335 R C 1.679 177.940 176.300 -0.065 0.000 1.091 335 R CA 0.873 56.958 56.100 -0.024 0.000 1.004 335 R CB -0.417 29.876 30.300 -0.011 0.000 0.865 335 R HN -0.002 nan 8.270 nan 0.000 0.469 336 K N -0.033 120.243 120.400 -0.207 0.000 2.209 336 K HA -0.125 4.191 4.320 -0.008 0.000 0.204 336 K C 0.264 176.798 176.600 -0.110 0.000 1.048 336 K CA 1.204 57.310 56.287 -0.300 0.000 0.940 336 K CB 0.081 32.174 32.500 -0.677 0.000 0.729 336 K HN 0.292 nan 8.250 nan 0.000 0.451 337 Y N -1.016 119.316 120.300 0.053 0.000 2.682 337 Y HA 0.252 4.797 4.550 -0.009 0.000 0.251 337 Y C 1.562 177.556 175.900 0.157 0.000 1.172 337 Y CA -0.828 57.339 58.100 0.112 0.000 1.186 337 Y CB 0.122 38.642 38.460 0.100 0.000 1.216 337 Y HN -0.108 nan 8.280 nan 0.000 0.540 338 S N -0.066 115.765 115.700 0.217 0.000 2.365 338 S HA -0.177 4.289 4.470 -0.008 0.000 0.225 338 S C 2.232 176.907 174.600 0.125 0.000 1.039 338 S CA 1.813 60.099 58.200 0.144 0.000 1.033 338 S CB -0.385 62.861 63.200 0.075 0.000 0.887 338 S HN 0.277 nan 8.310 nan 0.000 0.447 339 V N -0.022 119.965 119.914 0.122 0.000 2.255 339 V HA -0.222 3.894 4.120 -0.008 0.000 0.247 339 V C 1.838 177.970 176.094 0.064 0.000 1.051 339 V CA 2.037 64.382 62.300 0.074 0.000 1.018 339 V CB -0.720 31.154 31.823 0.085 0.000 0.641 339 V HN 0.708 nan 8.190 nan 0.000 0.445 340 W N 0.365 121.690 121.300 0.042 0.000 2.335 340 W HA -0.186 4.469 4.660 -0.009 0.000 0.311 340 W C 2.254 178.776 176.519 0.005 0.000 1.213 340 W CA 1.940 59.289 57.345 0.007 0.000 1.274 340 W CB -0.171 29.267 29.460 -0.035 0.000 1.148 340 W HN 0.184 nan 8.180 nan 0.000 0.498 341 I N 0.282 120.988 120.570 0.228 0.000 2.252 341 I HA -0.176 3.990 4.170 -0.008 0.000 0.245 341 I C 2.683 178.746 176.117 -0.090 0.000 1.102 341 I CA 1.393 62.770 61.300 0.129 0.000 1.385 341 I CB -1.331 36.819 38.000 0.250 0.000 1.064 341 I HN 0.157 nan 8.210 nan 0.000 0.414 342 G N 0.837 109.603 108.800 -0.056 0.000 2.476 342 G HA2 -0.251 3.704 3.960 -0.008 0.000 0.218 342 G HA3 -0.251 3.704 3.960 -0.008 0.000 0.218 342 G C 1.725 176.509 174.900 -0.193 0.000 1.164 342 G CA 0.986 46.044 45.100 -0.070 0.000 0.768 342 G HN 0.498 nan 8.290 nan 0.000 0.560 343 G N 0.155 108.773 108.800 -0.303 0.000 2.418 343 G HA2 -0.201 3.755 3.960 -0.008 0.000 0.217 343 G HA3 -0.201 3.755 3.960 -0.008 0.000 0.217 343 G C 2.105 176.692 174.900 -0.522 0.000 1.158 343 G CA 1.641 46.494 45.100 -0.411 0.000 0.771 343 G HN 0.540 nan 8.290 nan 0.000 0.545 344 S N 0.031 115.313 115.700 -0.697 0.000 2.382 344 S HA -0.035 4.430 4.470 -0.008 0.000 0.228 344 S C 2.405 176.818 174.600 -0.312 0.000 1.027 344 S CA 1.049 58.901 58.200 -0.579 0.000 0.991 344 S CB -0.249 62.519 63.200 -0.721 0.000 0.823 344 S HN 0.374 nan 8.310 nan 0.000 0.469 345 I N 0.876 121.286 120.570 -0.266 0.000 2.163 345 I HA -0.116 4.049 4.170 -0.008 0.000 0.240 345 I C 2.339 178.271 176.117 -0.307 0.000 1.081 345 I CA 0.765 61.940 61.300 -0.208 0.000 1.353 345 I CB -0.434 37.474 38.000 -0.153 0.000 1.054 345 I HN 0.306 nan 8.210 nan 0.000 0.407 346 L N 1.440 122.415 121.223 -0.414 0.000 1.997 346 L HA -0.256 4.080 4.340 -0.008 0.000 0.216 346 L C 2.470 178.737 176.870 -1.005 0.000 1.074 346 L CA 2.435 56.860 54.840 -0.693 0.000 0.763 346 L CB -0.856 40.762 42.059 -0.735 0.000 0.890 346 L HN 0.246 nan 8.230 nan 0.000 0.434 347 A N -2.289 120.038 122.820 -0.821 0.000 2.119 347 A HA -0.072 4.243 4.320 -0.008 0.000 0.217 347 A C 2.235 179.745 177.584 -0.124 0.000 1.153 347 A CA 1.455 53.147 52.037 -0.576 0.000 0.692 347 A CB -0.564 18.348 19.000 -0.147 0.000 0.799 347 A HN 0.541 nan 8.150 nan 0.000 0.458 348 S N -0.314 115.292 115.700 -0.157 0.000 2.527 348 S HA 0.206 4.671 4.470 -0.008 0.000 0.222 348 S C 0.619 175.209 174.600 -0.018 0.000 0.985 348 S CA -0.196 57.985 58.200 -0.031 0.000 0.921 348 S CB -0.286 62.890 63.200 -0.041 0.000 0.772 348 S HN 0.495 nan 8.310 nan 0.000 0.529 349 L N 2.527 123.700 121.223 -0.082 0.000 2.456 349 L HA 0.079 4.414 4.340 -0.008 0.000 0.272 349 L C 1.818 178.712 176.870 0.040 0.000 1.189 349 L CA -0.377 54.434 54.840 -0.049 0.000 0.846 349 L CB 0.438 42.433 42.059 -0.108 0.000 1.111 349 L HN 0.272 nan 8.230 nan 0.000 0.475 350 S N 0.008 115.724 115.700 0.027 0.000 2.402 350 S HA -0.205 4.261 4.470 -0.008 0.000 0.233 350 S C 1.492 176.124 174.600 0.054 0.000 1.030 350 S CA 1.583 59.810 58.200 0.045 0.000 1.003 350 S CB -0.746 62.468 63.200 0.024 0.000 0.813 350 S HN 0.873 nan 8.310 nan 0.000 0.477 351 T N -2.686 111.891 114.554 0.038 0.000 3.194 351 T HA 0.258 4.603 4.350 -0.008 0.000 0.251 351 T C 0.927 175.647 174.700 0.033 0.000 1.132 351 T CA -0.142 61.972 62.100 0.023 0.000 1.028 351 T CB -0.544 68.325 68.868 0.002 0.000 0.976 351 T HN 0.306 nan 8.240 nan 0.000 0.535 352 F N 2.514 122.373 119.950 -0.151 0.000 2.569 352 F HA 0.164 4.686 4.527 -0.008 0.000 0.295 352 F C 2.511 178.120 175.800 -0.319 0.000 1.115 352 F CA -0.128 57.681 58.000 -0.318 0.000 1.450 352 F CB -0.076 38.665 39.000 -0.432 0.000 1.107 352 F HN 0.263 nan 8.300 nan 0.000 0.563 353 Q N 0.018 119.817 119.800 -0.001 0.000 2.291 353 Q HA -0.224 4.112 4.340 -0.008 0.000 0.206 353 Q C 1.407 177.454 176.000 0.079 0.000 0.976 353 Q CA 1.501 57.445 55.803 0.234 0.000 0.875 353 Q CB -0.762 28.116 28.738 0.232 0.000 0.927 353 Q HN 0.556 nan 8.270 nan 0.000 0.450 354 Q N -0.348 119.389 119.800 -0.106 0.000 2.354 354 Q HA 0.045 4.381 4.340 -0.008 0.000 0.203 354 Q C 1.792 177.675 176.000 -0.195 0.000 0.933 354 Q CA 0.439 56.189 55.803 -0.089 0.000 0.901 354 Q CB -0.083 28.622 28.738 -0.054 0.000 1.007 354 Q HN 0.355 nan 8.270 nan 0.000 0.495 355 M N -0.003 119.268 119.600 -0.548 0.000 2.319 355 M HA 0.019 4.494 4.480 -0.008 0.000 0.265 355 M C 0.262 176.305 176.300 -0.428 0.000 1.068 355 M CA 0.306 55.197 55.300 -0.681 0.000 1.118 355 M CB -0.927 30.797 32.600 -1.461 0.000 1.395 355 M HN 0.138 nan 8.290 nan 0.000 0.435 356 W N 1.329 122.413 121.300 -0.360 0.000 2.170 356 W HA 0.179 4.834 4.660 -0.009 0.000 0.342 356 W C 0.264 176.838 176.519 0.091 0.000 1.294 356 W CA -0.677 56.638 57.345 -0.050 0.000 1.246 356 W CB -0.118 29.322 29.460 -0.033 0.000 1.156 356 W HN -0.015 nan 8.180 nan 0.000 0.572 357 I N 3.818 124.665 120.570 0.461 0.000 2.494 357 I HA -0.019 4.147 4.170 -0.008 0.000 0.289 357 I C 0.921 177.309 176.117 0.453 0.000 1.106 357 I CA -0.078 61.450 61.300 0.381 0.000 1.369 357 I CB -0.338 37.905 38.000 0.405 0.000 1.410 357 I HN 0.355 nan 8.210 nan 0.000 0.523 358 S N 4.908 120.769 115.700 0.268 0.000 2.614 358 S HA 0.211 4.676 4.470 -0.008 0.000 0.265 358 S C 1.030 175.687 174.600 0.094 0.000 1.303 358 S CA -0.703 57.622 58.200 0.208 0.000 1.000 358 S CB 1.619 64.883 63.200 0.106 0.000 0.935 358 S HN 0.680 nan 8.310 nan 0.000 0.551 359 K N 0.789 121.274 120.400 0.141 0.000 2.032 359 K HA -0.179 4.137 4.320 -0.008 0.000 0.209 359 K C 2.211 178.743 176.600 -0.113 0.000 1.048 359 K CA 1.906 58.171 56.287 -0.037 0.000 0.927 359 K CB -0.456 32.121 32.500 0.128 0.000 0.712 359 K HN 0.838 nan 8.250 nan 0.000 0.441 360 E N 0.641 120.819 120.200 -0.038 0.000 2.065 360 E HA -0.303 4.043 4.350 -0.008 0.000 0.201 360 E C 1.741 178.294 176.600 -0.079 0.000 1.016 360 E CA 1.957 58.331 56.400 -0.044 0.000 0.818 360 E CB -0.084 29.606 29.700 -0.018 0.000 0.749 360 E HN 0.414 nan 8.360 nan 0.000 0.453 361 E N -0.742 119.416 120.200 -0.070 0.000 2.118 361 E HA -0.234 4.111 4.350 -0.008 0.000 0.195 361 E C 1.936 178.438 176.600 -0.164 0.000 0.992 361 E CA 1.354 57.705 56.400 -0.083 0.000 0.804 361 E CB -0.290 29.395 29.700 -0.025 0.000 0.741 361 E HN 0.418 nan 8.360 nan 0.000 0.458 362 Y N 2.113 122.170 120.300 -0.405 0.000 2.145 362 Y HA -0.208 4.337 4.550 -0.008 0.000 0.286 362 Y C 1.733 177.440 175.900 -0.323 0.000 1.145 362 Y CA 1.708 59.480 58.100 -0.546 0.000 1.148 362 Y CB -0.057 37.603 38.460 -1.333 0.000 0.981 362 Y HN -0.063 nan 8.280 nan 0.000 0.507 363 D N -0.017 120.215 120.400 -0.279 0.000 2.265 363 D HA -0.186 4.449 4.640 -0.008 0.000 0.208 363 D C 1.856 178.013 176.300 -0.238 0.000 0.977 363 D CA 1.705 55.571 54.000 -0.223 0.000 0.871 363 D CB -0.162 40.587 40.800 -0.085 0.000 0.925 363 D HN 0.835 nan 8.370 nan 0.000 0.485 364 E N -0.606 119.460 120.200 -0.223 0.000 2.244 364 E HA 0.063 4.408 4.350 -0.008 0.000 0.196 364 E C 1.563 178.047 176.600 -0.194 0.000 0.939 364 E CA 0.308 56.605 56.400 -0.172 0.000 0.884 364 E CB 0.094 29.727 29.700 -0.113 0.000 0.850 364 E HN -0.060 nan 8.360 nan 0.000 0.481 365 S N 0.378 115.937 115.700 -0.235 0.000 2.486 365 S HA 0.349 4.814 4.470 -0.008 0.000 0.220 365 S C 1.129 175.559 174.600 -0.283 0.000 1.011 365 S CA 0.095 58.174 58.200 -0.202 0.000 0.921 365 S CB 0.373 63.487 63.200 -0.144 0.000 0.785 365 S HN 0.660 nan 8.310 nan 0.000 0.517 366 G N 2.243 110.723 108.800 -0.533 0.000 2.698 366 G HA2 -0.203 3.752 3.960 -0.008 0.000 0.233 366 G HA3 -0.203 3.752 3.960 -0.008 0.000 0.233 366 G C -2.411 172.234 174.900 -0.425 0.000 1.352 366 G CA -0.241 44.424 45.100 -0.725 0.000 0.879 366 G HN 0.223 nan 8.290 nan 0.000 0.567 367 P HA -0.009 nan 4.420 nan 0.000 0.222 367 P C 2.031 179.334 177.300 0.004 0.000 1.147 367 P CA 2.296 65.478 63.100 0.137 0.000 0.790 367 P CB -0.183 31.601 31.700 0.140 0.000 0.780 368 S N -0.871 114.818 115.700 -0.018 0.000 2.515 368 S HA -0.083 4.382 4.470 -0.008 0.000 0.231 368 S C 1.807 176.386 174.600 -0.034 0.000 0.987 368 S CA 0.210 58.422 58.200 0.020 0.000 0.936 368 S CB -1.555 61.734 63.200 0.149 0.000 0.766 368 S HN 0.019 nan 8.310 nan 0.000 0.528 369 I N 1.554 122.092 120.570 -0.053 0.000 2.597 369 I HA -0.135 4.030 4.170 -0.008 0.000 0.262 369 I C 2.147 178.219 176.117 -0.074 0.000 1.194 369 I CA 0.715 61.987 61.300 -0.047 0.000 1.437 369 I CB -0.228 37.751 38.000 -0.035 0.000 1.096 369 I HN 0.277 nan 8.210 nan 0.000 0.451 370 V N 0.842 120.653 119.914 -0.171 0.000 2.548 370 V HA -0.256 3.859 4.120 -0.008 0.000 0.249 370 V C 2.215 178.161 176.094 -0.248 0.000 1.055 370 V CA 1.994 64.163 62.300 -0.218 0.000 1.065 370 V CB -0.817 30.857 31.823 -0.248 0.000 0.681 370 V HN 0.558 nan 8.190 nan 0.000 0.462 371 H N -0.162 118.865 119.070 -0.071 0.000 2.559 371 H HA 0.073 4.624 4.556 -0.008 0.000 0.273 371 H C 2.130 177.280 175.328 -0.296 0.000 1.000 371 H CA 0.891 56.857 56.048 -0.137 0.000 1.195 371 H CB 0.162 29.862 29.762 -0.104 0.000 1.368 371 H HN 0.450 nan 8.280 nan 0.000 0.592 372 R N -0.141 120.266 120.500 -0.155 0.000 2.316 372 R HA 0.104 4.440 4.340 -0.008 0.000 0.201 372 R C 1.794 177.984 176.300 -0.183 0.000 0.888 372 R CA -0.065 55.888 56.100 -0.245 0.000 1.041 372 R CB 0.671 30.902 30.300 -0.115 0.000 1.115 372 R HN -0.026 nan 8.270 nan 0.000 0.559 373 K N -0.184 120.171 120.400 -0.074 0.000 2.276 373 K HA 0.194 4.510 4.320 -0.008 0.000 0.198 373 K C 0.130 176.820 176.600 0.151 0.000 1.052 373 K CA 0.522 56.843 56.287 0.056 0.000 0.984 373 K CB 0.804 33.344 32.500 0.067 0.000 0.836 373 K HN 0.038 nan 8.250 nan 0.000 0.490 374 C N 2.383 121.714 119.300 0.051 0.000 2.386 374 C HA 0.535 4.991 4.460 -0.008 0.000 0.318 374 C C -0.282 174.903 174.990 0.325 0.000 1.128 374 C CA -1.149 57.873 59.018 0.006 0.000 1.438 374 C CB -1.058 26.462 27.740 -0.367 0.000 1.987 374 C HN 0.355 nan 8.230 nan 0.000 0.426 375 F N 0.000 120.012 119.950 0.103 0.000 2.286 375 F HA 0.000 4.522 4.527 -0.009 0.000 0.279 375 F CA 0.000 58.095 58.000 0.159 0.000 1.383 375 F CB 0.000 39.083 39.000 0.139 0.000 1.145 375 F HN 0.000 nan 8.300 nan 0.000 0.574