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 1zef_1_A DATA FIRST_RESID 1 DATA SEQUENCE IIPVEEENPD FWNREAAEAL GAAKKLQPAQ TAAKNLIIFL GDGMGVSTVT DATA SEQUENCE AARILKGQKK DKLGPEIPLA MDRFPYVALS KTYNVDKHVP DXGATATAYL DATA SEQUENCE CGVKGNFQTI GLSAAARFNQ cNTTRGNEVI SVMNRAKKAG KSVGVVTTTR DATA SEQUENCE VQHASPAGTY AHTVNRNWYS DADVPASARQ EGcQDIATQL ISNMDIDVIL DATA SEQUENCE GGGRKYMFRM GTPDPEYPDD YSQGGTRLDG KNLVQEWLAK RQGARYVWNR DATA SEQUENCE TELMQASLDP SVTHLMGLFE PGDMKYEIHR DSTLDPSLME MTEAALRLLS DATA SEQUENCE RNPRGFFLFV EGGRIDHGHH ESRAYRALTE TIMFDDAIER AGQLTSEEDT DATA SEQUENCE LSLVTADHSH VFSFGGYPLR GSSIFGLAPG KARDRKAYTV LLYGNGPGYV DATA SEQUENCE LKDGARPDVT ESESGSPEYR QQSAVPLDEE THAGEDVAVF ARGPQAHLVH DATA SEQUENCE GVQEQTFIAH VMAFAAcLEP YTAcDLAPPA G 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 1 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.118 176.117 0.002 0.000 1.063 1 I CA 0.000 61.301 61.300 0.002 0.000 1.566 1 I CB 0.000 38.000 38.000 -0.001 0.000 1.214 2 I N 7.323 127.891 120.570 -0.003 0.000 2.297 2 I HA 0.507 4.676 4.170 -0.002 0.000 0.291 2 I C -1.794 174.310 176.117 -0.022 0.000 1.033 2 I CA -1.664 59.633 61.300 -0.005 0.000 1.253 2 I CB 1.799 39.797 38.000 -0.004 0.000 1.396 2 I HN 0.684 nan 8.210 nan 0.000 0.476 3 P HA 0.074 nan 4.420 nan 0.000 0.271 3 P C 0.887 178.124 177.300 -0.104 0.000 1.226 3 P CA -0.193 62.862 63.100 -0.076 0.000 0.765 3 P CB 1.573 33.209 31.700 -0.106 0.000 0.835 4 V N 2.801 122.662 119.914 -0.089 0.000 2.343 4 V HA -0.268 3.851 4.120 -0.002 0.000 0.247 4 V C 3.041 179.060 176.094 -0.125 0.000 1.051 4 V CA 2.705 64.958 62.300 -0.078 0.000 1.036 4 V CB -1.750 30.043 31.823 -0.051 0.000 0.654 4 V HN 0.698 nan 8.190 nan 0.000 0.451 5 E N 0.067 120.152 120.200 -0.192 0.000 2.147 5 E HA -0.345 4.004 4.350 -0.002 0.000 0.199 5 E C 1.893 178.175 176.600 -0.530 0.000 1.005 5 E CA 1.866 58.093 56.400 -0.288 0.000 0.810 5 E CB -0.698 28.809 29.700 -0.321 0.000 0.736 5 E HN 0.826 nan 8.360 nan 0.000 0.460 6 E N -0.402 119.425 120.200 -0.622 0.000 2.427 6 E HA -0.059 4.290 4.350 -0.002 0.000 0.196 6 E C 1.919 178.577 176.600 0.096 0.000 1.028 6 E CA 0.574 56.685 56.400 -0.482 0.000 0.864 6 E CB 0.091 29.645 29.700 -0.243 0.000 0.813 6 E HN 0.690 nan 8.360 nan 0.000 0.514 7 E N 0.881 121.088 120.200 0.012 0.000 2.347 7 E HA -0.066 4.283 4.350 -0.002 0.000 0.196 7 E C 0.525 177.189 176.600 0.107 0.000 1.008 7 E CA 0.133 56.577 56.400 0.073 0.000 0.852 7 E CB -0.098 29.615 29.700 0.022 0.000 0.783 7 E HN 0.154 nan 8.360 nan 0.000 0.505 8 N N 1.132 119.892 118.700 0.100 0.000 2.419 8 N HA 0.040 4.779 4.740 -0.002 0.000 0.264 8 N C -1.998 173.654 175.510 0.237 0.000 1.031 8 N CA -1.871 51.254 53.050 0.125 0.000 0.951 8 N CB 1.290 39.826 38.487 0.082 0.000 1.101 8 N HN -0.268 nan 8.380 nan 0.000 0.488 9 P HA -0.149 nan 4.420 nan 0.000 0.217 9 P C 0.246 177.704 177.300 0.264 0.000 1.148 9 P CA 1.061 64.339 63.100 0.298 0.000 0.828 9 P CB 0.233 32.035 31.700 0.171 0.000 0.783 10 D N -1.338 119.161 120.400 0.164 0.000 2.182 10 D HA -0.185 4.454 4.640 -0.002 0.000 0.201 10 D C 1.671 178.016 176.300 0.074 0.000 0.986 10 D CA 0.847 54.908 54.000 0.102 0.000 0.847 10 D CB -0.935 39.904 40.800 0.065 0.000 0.942 10 D HN 0.203 nan 8.370 nan 0.000 0.467 11 F N -0.117 119.773 119.950 -0.101 0.000 2.095 11 F HA -0.195 4.330 4.527 -0.002 0.000 0.298 11 F C 1.896 177.479 175.800 -0.362 0.000 1.104 11 F CA 1.531 59.348 58.000 -0.307 0.000 1.232 11 F CB -0.374 38.320 39.000 -0.510 0.000 0.987 11 F HN -0.052 nan 8.300 nan 0.000 0.475 12 W N 0.556 121.980 121.300 0.208 0.000 2.418 12 W HA -0.104 4.555 4.660 -0.002 0.000 0.292 12 W C 2.293 178.806 176.519 -0.011 0.000 1.213 12 W CA 0.775 58.180 57.345 0.101 0.000 1.283 12 W CB -0.687 28.872 29.460 0.164 0.000 1.119 12 W HN -0.068 nan 8.180 nan 0.000 0.542 13 N N 0.313 119.120 118.700 0.178 0.000 2.188 13 N HA -0.123 4.616 4.740 -0.002 0.000 0.184 13 N C 1.691 177.203 175.510 0.003 0.000 1.018 13 N CA 1.211 54.316 53.050 0.091 0.000 0.858 13 N CB -0.617 37.921 38.487 0.085 0.000 0.989 13 N HN 0.208 nan 8.380 nan 0.000 0.426 14 R N 1.241 121.701 120.500 -0.066 0.000 2.066 14 R HA -0.078 4.261 4.340 -0.002 0.000 0.232 14 R C 1.946 178.151 176.300 -0.159 0.000 1.131 14 R CA 1.135 57.164 56.100 -0.119 0.000 0.955 14 R CB -0.080 30.119 30.300 -0.168 0.000 0.851 14 R HN 0.094 nan 8.270 nan 0.000 0.432 15 E N 0.622 120.665 120.200 -0.262 0.000 2.085 15 E HA -0.207 4.142 4.350 -0.002 0.000 0.194 15 E C 1.647 178.195 176.600 -0.085 0.000 0.994 15 E CA 1.708 57.965 56.400 -0.238 0.000 0.801 15 E CB -0.145 29.339 29.700 -0.360 0.000 0.743 15 E HN 0.467 nan 8.360 nan 0.000 0.453 16 A N 1.066 123.876 122.820 -0.016 0.000 1.930 16 A HA 0.009 4.328 4.320 -0.002 0.000 0.217 16 A C 2.435 180.021 177.584 0.002 0.000 1.175 16 A CA 1.964 54.016 52.037 0.025 0.000 0.627 16 A CB -0.637 18.404 19.000 0.068 0.000 0.815 16 A HN 0.363 nan 8.150 nan 0.000 0.443 17 A N -0.037 122.776 122.820 -0.012 0.000 1.933 17 A HA -0.163 4.156 4.320 -0.002 0.000 0.218 17 A C 1.882 179.451 177.584 -0.026 0.000 1.175 17 A CA 1.678 53.706 52.037 -0.015 0.000 0.628 17 A CB -0.493 18.496 19.000 -0.018 0.000 0.814 17 A HN 0.629 nan 8.150 nan 0.000 0.444 18 E N -0.216 119.957 120.200 -0.045 0.000 2.106 18 E HA -0.067 4.282 4.350 -0.002 0.000 0.192 18 E C 2.271 178.850 176.600 -0.035 0.000 0.984 18 E CA 0.932 57.303 56.400 -0.049 0.000 0.806 18 E CB -0.272 29.383 29.700 -0.075 0.000 0.750 18 E HN 0.625 nan 8.360 nan 0.000 0.458 19 A N 0.984 123.788 122.820 -0.028 0.000 1.898 19 A HA -0.135 4.184 4.320 -0.002 0.000 0.216 19 A C 2.162 179.742 177.584 -0.007 0.000 1.181 19 A CA 0.941 52.970 52.037 -0.013 0.000 0.620 19 A CB -0.550 18.451 19.000 0.003 0.000 0.819 19 A HN 0.134 nan 8.150 nan 0.000 0.442 20 L N -0.684 120.537 121.223 -0.003 0.000 2.046 20 L HA -0.125 4.214 4.340 -0.002 0.000 0.208 20 L C 2.849 179.717 176.870 -0.004 0.000 1.077 20 L CA 1.049 55.889 54.840 0.001 0.000 0.747 20 L CB -0.779 41.282 42.059 0.004 0.000 0.896 20 L HN 0.499 nan 8.230 nan 0.000 0.432 21 G N -0.413 108.381 108.800 -0.010 0.000 2.446 21 G HA2 -0.308 3.651 3.960 -0.002 0.000 0.217 21 G HA3 -0.308 3.651 3.960 -0.002 0.000 0.217 21 G C 1.735 176.627 174.900 -0.013 0.000 1.168 21 G CA 0.907 46.000 45.100 -0.012 0.000 0.771 21 G HN 0.486 nan 8.290 nan 0.000 0.551 22 A N 1.067 123.876 122.820 -0.018 0.000 1.898 22 A HA 0.306 4.625 4.320 -0.002 0.000 0.216 22 A C 2.834 180.405 177.584 -0.021 0.000 1.181 22 A CA 2.212 54.236 52.037 -0.023 0.000 0.620 22 A CB -0.800 18.182 19.000 -0.030 0.000 0.819 22 A HN 0.837 nan 8.150 nan 0.000 0.442 23 A N -0.067 122.744 122.820 -0.015 0.000 1.908 23 A HA -0.192 4.126 4.320 -0.002 0.000 0.218 23 A C 2.095 179.683 177.584 0.006 0.000 1.181 23 A CA 1.943 53.976 52.037 -0.007 0.000 0.627 23 A CB -0.443 18.559 19.000 0.004 0.000 0.818 23 A HN 0.539 nan 8.150 nan 0.000 0.445 24 K N -0.341 120.062 120.400 0.005 0.000 2.211 24 K HA -0.065 4.254 4.320 -0.002 0.000 0.203 24 K C 1.786 178.392 176.600 0.010 0.000 1.050 24 K CA 1.338 57.631 56.287 0.009 0.000 0.945 24 K CB -0.074 32.429 32.500 0.005 0.000 0.732 24 K HN 0.423 nan 8.250 nan 0.000 0.451 25 K N 0.566 120.969 120.400 0.005 0.000 2.366 25 K HA 0.052 4.371 4.320 -0.002 0.000 0.198 25 K C 0.176 176.788 176.600 0.019 0.000 1.044 25 K CA 0.153 56.444 56.287 0.007 0.000 0.973 25 K CB 0.043 32.541 32.500 -0.002 0.000 0.767 25 K HN 0.072 nan 8.250 nan 0.000 0.475 26 L N 2.281 123.520 121.223 0.026 0.000 2.499 26 L HA -0.015 4.324 4.340 -0.002 0.000 0.273 26 L C 0.108 177.034 176.870 0.093 0.000 1.195 26 L CA 0.529 55.408 54.840 0.065 0.000 0.882 26 L CB 0.278 42.383 42.059 0.077 0.000 1.133 26 L HN 0.154 nan 8.230 nan 0.000 0.483 27 Q N 4.316 124.183 119.800 0.113 0.000 2.347 27 Q HA 0.450 4.789 4.340 -0.002 0.000 0.271 27 Q C -2.284 173.798 176.000 0.137 0.000 1.064 27 Q CA -1.882 53.974 55.803 0.088 0.000 0.800 27 Q CB 2.609 31.381 28.738 0.056 0.000 1.304 27 Q HN 0.426 nan 8.270 nan 0.000 0.438 28 P HA 0.185 nan 4.420 nan 0.000 0.271 28 P C -1.119 176.296 177.300 0.192 0.000 1.216 28 P CA -0.187 63.026 63.100 0.188 0.000 0.776 28 P CB 0.756 32.264 31.700 -0.319 0.000 0.881 29 A N 2.189 125.152 122.820 0.238 0.000 2.371 29 A HA 0.455 4.774 4.320 -0.002 0.000 0.257 29 A C 1.302 178.965 177.584 0.132 0.000 1.089 29 A CA 0.219 52.335 52.037 0.132 0.000 0.794 29 A CB -0.099 18.950 19.000 0.080 0.000 1.029 29 A HN 0.636 nan 8.150 nan 0.000 0.488 30 Q N 0.434 120.281 119.800 0.079 0.000 2.319 30 Q HA 0.323 4.662 4.340 -0.002 0.000 0.202 30 Q C 0.778 176.797 176.000 0.033 0.000 0.896 30 Q CA 1.040 56.881 55.803 0.064 0.000 0.942 30 Q CB -0.587 28.178 28.738 0.044 0.000 1.083 30 Q HN 1.166 nan 8.270 nan 0.000 0.510 31 T N -3.433 111.131 114.554 0.018 0.000 2.940 31 T HA 0.827 5.176 4.350 -0.002 0.000 0.288 31 T C 0.269 174.942 174.700 -0.045 0.000 1.033 31 T CA -0.289 61.803 62.100 -0.014 0.000 1.033 31 T CB 1.678 70.540 68.868 -0.009 0.000 1.079 31 T HN 0.560 nan 8.240 nan 0.000 0.496 32 A N 1.040 123.816 122.820 -0.074 0.000 2.313 32 A HA 0.734 5.053 4.320 -0.002 0.000 0.261 32 A C 0.656 178.186 177.584 -0.090 0.000 1.090 32 A CA -0.521 51.447 52.037 -0.114 0.000 0.807 32 A CB -0.406 18.520 19.000 -0.123 0.000 1.055 32 A HN 1.437 nan 8.150 nan 0.000 0.492 33 A N 0.308 123.066 122.820 -0.103 0.000 2.320 33 A HA 0.412 4.731 4.320 -0.002 0.000 0.287 33 A C 1.120 178.641 177.584 -0.104 0.000 1.181 33 A CA -0.151 51.829 52.037 -0.095 0.000 0.831 33 A CB 0.285 19.230 19.000 -0.092 0.000 1.102 33 A HN 0.974 nan 8.150 nan 0.000 0.513 34 K N 2.104 122.436 120.400 -0.113 0.000 2.062 34 K HA -0.062 4.256 4.320 -0.002 0.000 0.205 34 K C -0.044 176.427 176.600 -0.215 0.000 1.051 34 K CA 1.072 57.284 56.287 -0.126 0.000 0.941 34 K CB -0.039 32.397 32.500 -0.107 0.000 0.719 34 K HN 0.803 nan 8.250 nan 0.000 0.440 35 N N 0.304 118.810 118.700 -0.323 0.000 2.292 35 N HA 0.348 5.087 4.740 -0.002 0.000 0.303 35 N C -1.226 174.038 175.510 -0.410 0.000 1.140 35 N CA -0.498 52.183 53.050 -0.615 0.000 0.788 35 N CB 1.982 39.808 38.487 -1.102 0.000 1.361 35 N HN -0.016 nan 8.380 nan 0.000 0.489 36 L N 1.617 122.591 121.223 -0.416 0.000 2.410 36 L HA 0.623 4.962 4.340 -0.002 0.000 0.270 36 L C -0.689 175.917 176.870 -0.439 0.000 0.983 36 L CA -0.595 54.061 54.840 -0.306 0.000 0.822 36 L CB 1.969 43.922 42.059 -0.177 0.000 1.285 36 L HN 0.343 nan 8.230 nan 0.000 0.409 37 I N 4.155 124.515 120.570 -0.349 0.000 2.499 37 I HA 0.465 4.634 4.170 -0.002 0.000 0.288 37 I C -0.858 174.995 176.117 -0.439 0.000 1.048 37 I CA -0.467 60.554 61.300 -0.464 0.000 1.062 37 I CB 2.831 40.581 38.000 -0.417 0.000 1.238 37 I HN 0.501 nan 8.210 nan 0.000 0.426 38 I N 5.952 126.234 120.570 -0.482 0.000 2.362 38 I HA 0.457 4.626 4.170 -0.002 0.000 0.289 38 I C -1.375 174.537 176.117 -0.342 0.000 0.994 38 I CA -0.437 60.738 61.300 -0.209 0.000 1.158 38 I CB 0.924 38.971 38.000 0.080 0.000 1.315 38 I HN 0.361 nan 8.210 nan 0.000 0.451 39 F N 7.969 127.918 119.950 -0.001 0.000 2.385 39 F HA 0.403 4.929 4.527 -0.002 0.000 0.360 39 F C -0.299 175.596 175.800 0.159 0.000 1.122 39 F CA -0.679 57.352 58.000 0.051 0.000 1.090 39 F CB 1.362 40.331 39.000 -0.052 0.000 1.150 39 F HN 0.231 nan 8.300 nan 0.000 0.472 40 L N 3.967 125.265 121.223 0.125 0.000 2.316 40 L HA 0.561 4.900 4.340 -0.002 0.000 0.280 40 L C -0.102 176.439 176.870 -0.548 0.000 1.006 40 L CA -0.176 54.556 54.840 -0.180 0.000 0.836 40 L CB 0.951 42.858 42.059 -0.255 0.000 1.221 40 L HN 0.705 nan 8.230 nan 0.000 0.418 41 G N 3.915 112.267 108.800 -0.746 0.000 2.391 41 G HA2 0.092 4.051 3.960 -0.002 0.000 0.305 41 G HA3 0.092 4.051 3.960 -0.002 0.000 0.305 41 G C -0.228 174.348 174.900 -0.540 0.000 1.072 41 G CA -0.362 44.081 45.100 -1.094 0.000 1.016 41 G HN 0.666 nan 8.290 nan 0.000 0.418 42 D N 2.143 122.276 120.400 -0.445 0.000 2.339 42 D HA 0.347 4.986 4.640 -0.002 0.000 0.256 42 D C 1.389 177.514 176.300 -0.292 0.000 1.214 42 D CA 1.157 54.994 54.000 -0.272 0.000 0.877 42 D CB 0.890 41.631 40.800 -0.099 0.000 1.111 42 D HN 0.732 nan 8.370 nan 0.000 0.478 43 G N 4.195 112.712 108.800 -0.471 0.000 2.157 43 G HA2 -0.280 3.679 3.960 -0.002 0.000 0.248 43 G HA3 -0.280 3.679 3.960 -0.002 0.000 0.248 43 G C 0.687 175.527 174.900 -0.099 0.000 0.979 43 G CA 0.270 45.185 45.100 -0.308 0.000 0.650 43 G HN 0.564 nan 8.290 nan 0.000 0.529 44 M N 2.320 121.801 119.600 -0.198 0.000 3.422 44 M HA 0.435 4.914 4.480 -0.002 0.000 0.248 44 M C 1.139 177.446 176.300 0.012 0.000 1.433 44 M CA 0.516 55.761 55.300 -0.093 0.000 1.592 44 M CB -0.747 31.761 32.600 -0.154 0.000 1.078 44 M HN 0.291 nan 8.290 nan 0.000 0.578 45 G N 0.892 109.746 108.800 0.091 0.000 2.588 45 G HA2 0.272 4.231 3.960 -0.002 0.000 0.278 45 G HA3 0.272 4.231 3.960 -0.002 0.000 0.278 45 G C 0.756 175.749 174.900 0.154 0.000 1.307 45 G CA -0.743 44.429 45.100 0.120 0.000 1.016 45 G HN 0.391 nan 8.290 nan 0.000 0.503 46 V N 0.716 120.712 119.914 0.137 0.000 2.332 46 V HA -0.216 3.903 4.120 -0.002 0.000 0.248 46 V C 3.254 179.448 176.094 0.167 0.000 1.055 46 V CA 2.681 65.061 62.300 0.134 0.000 1.038 46 V CB -0.637 31.241 31.823 0.092 0.000 0.651 46 V HN 0.861 nan 8.190 nan 0.000 0.450 47 S N -0.653 115.167 115.700 0.200 0.000 2.402 47 S HA -0.210 4.259 4.470 -0.002 0.000 0.229 47 S C 1.902 176.730 174.600 0.379 0.000 1.021 47 S CA 1.831 60.173 58.200 0.238 0.000 0.974 47 S CB -0.742 62.558 63.200 0.168 0.000 0.800 47 S HN 0.583 nan 8.310 nan 0.000 0.484 48 T N 2.353 117.146 114.554 0.400 0.000 2.777 48 T HA 0.009 4.358 4.350 -0.002 0.000 0.266 48 T C 1.930 176.722 174.700 0.152 0.000 1.040 48 T CA 1.312 63.587 62.100 0.291 0.000 1.141 48 T CB -0.607 68.379 68.868 0.198 0.000 0.868 48 T HN 0.282 nan 8.240 nan 0.000 0.444 49 V N 1.746 121.743 119.914 0.138 0.000 2.255 49 V HA -0.225 3.894 4.120 -0.002 0.000 0.247 49 V C 2.808 178.941 176.094 0.065 0.000 1.051 49 V CA 2.205 64.562 62.300 0.095 0.000 1.018 49 V CB -1.216 30.699 31.823 0.153 0.000 0.641 49 V HN 0.527 nan 8.190 nan 0.000 0.445 50 T N 0.246 114.855 114.554 0.091 0.000 2.708 50 T HA -0.143 4.206 4.350 -0.002 0.000 0.266 50 T C 2.069 176.741 174.700 -0.046 0.000 1.037 50 T CA 1.613 63.747 62.100 0.056 0.000 1.146 50 T CB -0.493 68.446 68.868 0.117 0.000 0.865 50 T HN 0.572 nan 8.240 nan 0.000 0.435 51 A N 1.534 124.316 122.820 -0.064 0.000 1.908 51 A HA 0.080 4.398 4.320 -0.002 0.000 0.218 51 A C 2.637 180.115 177.584 -0.177 0.000 1.181 51 A CA 1.967 53.867 52.037 -0.229 0.000 0.627 51 A CB -1.130 17.855 19.000 -0.025 0.000 0.818 51 A HN 0.517 nan 8.150 nan 0.000 0.445 52 A N -0.523 122.250 122.820 -0.077 0.000 1.933 52 A HA -0.150 4.169 4.320 -0.002 0.000 0.218 52 A C 2.244 179.771 177.584 -0.095 0.000 1.175 52 A CA 1.642 53.627 52.037 -0.087 0.000 0.628 52 A CB -0.502 18.465 19.000 -0.055 0.000 0.814 52 A HN 0.568 nan 8.150 nan 0.000 0.444 53 R N -0.217 120.236 120.500 -0.077 0.000 2.081 53 R HA -0.102 4.237 4.340 -0.002 0.000 0.235 53 R C 1.902 178.155 176.300 -0.080 0.000 1.131 53 R CA 1.832 57.892 56.100 -0.067 0.000 0.960 53 R CB -0.378 29.903 30.300 -0.033 0.000 0.856 53 R HN 0.549 nan 8.270 nan 0.000 0.436 54 I N 0.720 121.221 120.570 -0.116 0.000 2.202 54 I HA -0.278 3.891 4.170 -0.002 0.000 0.242 54 I C 2.347 178.378 176.117 -0.144 0.000 1.091 54 I CA 0.659 61.881 61.300 -0.131 0.000 1.368 54 I CB -0.233 37.636 38.000 -0.218 0.000 1.058 54 I HN 0.241 nan 8.210 nan 0.000 0.410 55 L N 1.199 122.309 121.223 -0.188 0.000 2.046 55 L HA -0.227 4.112 4.340 -0.002 0.000 0.208 55 L C 2.427 179.239 176.870 -0.097 0.000 1.077 55 L CA 1.942 56.682 54.840 -0.167 0.000 0.747 55 L CB -0.681 41.260 42.059 -0.195 0.000 0.896 55 L HN 0.080 nan 8.230 nan 0.000 0.432 56 K N -0.951 119.395 120.400 -0.090 0.000 2.097 56 K HA -0.118 4.201 4.320 -0.002 0.000 0.206 56 K C 1.977 178.545 176.600 -0.054 0.000 1.049 56 K CA 1.317 57.562 56.287 -0.070 0.000 0.933 56 K CB -0.577 31.878 32.500 -0.075 0.000 0.717 56 K HN 0.506 nan 8.250 nan 0.000 0.442 57 G N 0.475 109.243 108.800 -0.053 0.000 2.418 57 G HA2 -0.262 3.697 3.960 -0.002 0.000 0.217 57 G HA3 -0.262 3.697 3.960 -0.002 0.000 0.217 57 G C 1.276 176.159 174.900 -0.029 0.000 1.158 57 G CA 0.584 45.663 45.100 -0.035 0.000 0.771 57 G HN 0.390 nan 8.290 nan 0.000 0.545 58 Q N -0.191 119.587 119.800 -0.036 0.000 2.172 58 Q HA 0.011 4.350 4.340 -0.002 0.000 0.200 58 Q C 2.497 178.488 176.000 -0.014 0.000 0.964 58 Q CA 0.634 56.422 55.803 -0.024 0.000 0.855 58 Q CB -0.023 28.696 28.738 -0.031 0.000 0.918 58 Q HN 0.170 nan 8.270 nan 0.000 0.444 59 K N 1.299 121.687 120.400 -0.019 0.000 2.209 59 K HA -0.064 4.255 4.320 -0.002 0.000 0.204 59 K C 0.859 177.452 176.600 -0.013 0.000 1.048 59 K CA 1.077 57.357 56.287 -0.011 0.000 0.940 59 K CB 0.007 32.495 32.500 -0.020 0.000 0.729 59 K HN 0.186 nan 8.250 nan 0.000 0.451 60 K N -0.122 120.267 120.400 -0.018 0.000 2.918 60 K HA 0.101 4.420 4.320 -0.002 0.000 0.318 60 K C 1.668 178.262 176.600 -0.011 0.000 0.995 60 K CA 0.613 56.890 56.287 -0.016 0.000 1.187 60 K CB -0.209 32.278 32.500 -0.021 0.000 1.413 60 K HN 0.036 nan 8.250 nan 0.000 0.556 61 D N 0.159 120.553 120.400 -0.010 0.000 2.378 61 D HA 0.026 4.665 4.640 -0.002 0.000 0.222 61 D C 0.681 176.978 176.300 -0.006 0.000 0.980 61 D CA 1.505 55.501 54.000 -0.007 0.000 0.907 61 D CB -0.419 40.377 40.800 -0.007 0.000 0.899 61 D HN 0.380 nan 8.370 nan 0.000 0.527 62 K N -0.675 119.721 120.400 -0.007 0.000 2.245 62 K HA 0.786 5.105 4.320 -0.002 0.000 0.234 62 K C 1.046 177.644 176.600 -0.003 0.000 1.021 62 K CA -0.344 55.941 56.287 -0.004 0.000 0.898 62 K CB 0.465 32.964 32.500 -0.002 0.000 1.163 62 K HN 0.122 nan 8.250 nan 0.000 0.459 63 L N 0.012 121.237 121.223 0.004 0.000 2.156 63 L HA 0.148 4.487 4.340 -0.002 0.000 0.208 63 L C 1.844 178.718 176.870 0.005 0.000 1.095 63 L CA 1.857 56.702 54.840 0.008 0.000 0.770 63 L CB 0.019 42.088 42.059 0.017 0.000 0.914 63 L HN 1.133 nan 8.230 nan 0.000 0.439 64 G N -1.096 107.708 108.800 0.007 0.000 2.483 64 G HA2 -0.174 3.785 3.960 -0.002 0.000 0.196 64 G HA3 -0.174 3.785 3.960 -0.002 0.000 0.196 64 G C -1.789 173.117 174.900 0.011 0.000 2.335 64 G CA 0.143 45.237 45.100 -0.009 0.000 1.576 64 G HN 0.070 nan 8.290 nan 0.000 0.499 65 P HA 0.057 nan 4.420 nan 0.000 0.226 65 P C 1.286 178.637 177.300 0.085 0.000 1.153 65 P CA 1.710 64.847 63.100 0.061 0.000 0.777 65 P CB 0.051 31.807 31.700 0.095 0.000 0.794 66 E N -0.251 120.006 120.200 0.094 0.000 2.442 66 E HA -0.015 4.334 4.350 -0.002 0.000 0.195 66 E C 0.556 177.200 176.600 0.073 0.000 1.030 66 E CA 0.292 56.763 56.400 0.118 0.000 0.869 66 E CB -0.310 29.478 29.700 0.147 0.000 0.857 66 E HN 0.189 nan 8.360 nan 0.000 0.505 67 I N 3.703 124.297 120.570 0.040 0.000 2.312 67 I HA 0.280 4.449 4.170 -0.002 0.000 0.291 67 I C -2.309 173.809 176.117 0.000 0.000 1.031 67 I CA -2.957 58.352 61.300 0.013 0.000 1.293 67 I CB 0.540 38.538 38.000 -0.004 0.000 1.403 67 I HN -0.216 nan 8.210 nan 0.000 0.484 68 P HA 0.191 nan 4.420 nan 0.000 0.268 68 P C 0.006 177.273 177.300 -0.054 0.000 1.204 68 P CA -0.266 62.823 63.100 -0.019 0.000 0.768 68 P CB 0.601 32.293 31.700 -0.013 0.000 0.842 69 L N 2.051 123.224 121.223 -0.083 0.000 2.482 69 L HA 0.070 4.409 4.340 -0.002 0.000 0.273 69 L C 1.913 178.688 176.870 -0.159 0.000 1.228 69 L CA -0.124 54.632 54.840 -0.141 0.000 0.827 69 L CB 0.039 41.980 42.059 -0.196 0.000 1.099 69 L HN 0.446 nan 8.230 nan 0.000 0.494 70 A N 3.100 125.808 122.820 -0.187 0.000 1.917 70 A HA -0.248 4.071 4.320 -0.002 0.000 0.219 70 A C 2.103 179.573 177.584 -0.190 0.000 1.182 70 A CA 2.290 54.230 52.037 -0.162 0.000 0.633 70 A CB -0.670 18.215 19.000 -0.192 0.000 0.819 70 A HN 0.914 nan 8.150 nan 0.000 0.448 71 M N -1.384 117.925 119.600 -0.484 0.000 2.213 71 M HA -0.138 4.341 4.480 -0.002 0.000 0.263 71 M C 0.817 176.714 176.300 -0.671 0.000 1.062 71 M CA 2.252 56.994 55.300 -0.931 0.000 1.105 71 M CB -0.899 30.881 32.600 -1.367 0.000 1.385 71 M HN 0.104 nan 8.290 nan 0.000 0.417 72 D N 1.305 121.499 120.400 -0.343 0.000 2.309 72 D HA -0.063 4.576 4.640 -0.002 0.000 0.212 72 D C 1.915 178.256 176.300 0.069 0.000 0.968 72 D CA 0.935 54.897 54.000 -0.064 0.000 0.882 72 D CB -0.243 40.541 40.800 -0.026 0.000 0.918 72 D HN 0.564 nan 8.370 nan 0.000 0.503 73 R N -0.411 120.140 120.500 0.084 0.000 2.299 73 R HA 0.056 4.395 4.340 -0.002 0.000 0.197 73 R C 0.219 176.632 176.300 0.189 0.000 0.971 73 R CA -0.192 55.971 56.100 0.105 0.000 1.030 73 R CB 0.060 30.392 30.300 0.054 0.000 0.932 73 R HN 0.057 nan 8.270 nan 0.000 0.477 74 F N 2.448 122.389 119.950 -0.014 0.000 2.529 74 F HA 0.079 4.605 4.527 -0.002 0.000 0.365 74 F C -0.928 174.882 175.800 0.017 0.000 1.102 74 F CA -2.219 55.804 58.000 0.038 0.000 1.271 74 F CB 0.476 39.561 39.000 0.141 0.000 1.120 74 F HN -0.109 nan 8.300 nan 0.000 0.579 75 P HA -0.114 nan 4.420 nan 0.000 0.220 75 P C -0.629 176.451 177.300 -0.367 0.000 1.152 75 P CA 1.351 64.271 63.100 -0.300 0.000 0.812 75 P CB 0.214 31.538 31.700 -0.626 0.000 0.792 76 Y N -0.750 119.682 120.300 0.220 0.000 2.364 76 Y HA 0.465 5.013 4.550 -0.002 0.000 0.340 76 Y C 0.204 176.201 175.900 0.162 0.000 0.975 76 Y CA -1.094 57.115 58.100 0.182 0.000 1.089 76 Y CB 1.907 40.481 38.460 0.190 0.000 1.192 76 Y HN -0.374 nan 8.280 nan 0.000 0.454 77 V N 2.792 122.839 119.914 0.221 0.000 2.656 77 V HA 0.927 5.046 4.120 -0.002 0.000 0.307 77 V C -0.503 175.592 176.094 0.001 0.000 1.051 77 V CA -0.768 61.539 62.300 0.012 0.000 0.893 77 V CB 1.713 33.486 31.823 -0.082 0.000 0.999 77 V HN 0.902 nan 8.190 nan 0.000 0.426 78 A N 4.388 127.161 122.820 -0.078 0.000 2.527 78 A HA 0.939 5.258 4.320 -0.002 0.000 0.293 78 A C -1.352 176.153 177.584 -0.131 0.000 1.117 78 A CA -0.696 51.281 52.037 -0.101 0.000 0.723 78 A CB 1.500 20.440 19.000 -0.101 0.000 1.313 78 A HN 0.726 nan 8.150 nan 0.000 0.411 79 L N 0.892 122.045 121.223 -0.117 0.000 2.325 79 L HA 0.629 4.968 4.340 -0.002 0.000 0.279 79 L C 0.453 177.287 176.870 -0.061 0.000 1.054 79 L CA -0.414 54.374 54.840 -0.086 0.000 0.804 79 L CB 1.851 43.871 42.059 -0.065 0.000 1.200 79 L HN 0.643 nan 8.230 nan 0.000 0.436 80 S N 2.456 118.143 115.700 -0.021 0.000 2.519 80 S HA 0.401 4.870 4.470 -0.002 0.000 0.309 80 S C -0.697 173.932 174.600 0.048 0.000 1.100 80 S CA -0.874 57.338 58.200 0.021 0.000 1.059 80 S CB 0.774 63.999 63.200 0.042 0.000 1.008 80 S HN 0.461 nan 8.310 nan 0.000 0.478 81 K N 3.143 123.582 120.400 0.066 0.000 2.276 81 K HA 0.216 4.535 4.320 -0.002 0.000 0.285 81 K C 1.029 177.674 176.600 0.076 0.000 1.062 81 K CA -0.232 56.128 56.287 0.122 0.000 0.918 81 K CB 0.852 33.475 32.500 0.204 0.000 1.055 81 K HN 0.776 nan 8.250 nan 0.000 0.477 82 T N -1.145 113.484 114.554 0.125 0.000 3.060 82 T HA -0.017 4.332 4.350 -0.002 0.000 0.249 82 T C 0.648 175.400 174.700 0.086 0.000 1.079 82 T CA -0.379 61.781 62.100 0.100 0.000 1.013 82 T CB -0.436 68.530 68.868 0.163 0.000 0.975 82 T HN 0.510 nan 8.240 nan 0.000 0.518 83 Y N 2.353 122.737 120.300 0.140 0.000 2.805 83 Y HA 0.366 4.915 4.550 -0.002 0.000 0.337 83 Y C 0.022 176.013 175.900 0.152 0.000 1.252 83 Y CA -1.731 56.464 58.100 0.159 0.000 1.515 83 Y CB -0.197 38.362 38.460 0.164 0.000 1.305 83 Y HN -0.106 nan 8.280 nan 0.000 0.600 84 N N 2.075 120.917 118.700 0.237 0.000 2.408 84 N HA 0.121 4.860 4.740 -0.002 0.000 0.260 84 N C 1.002 176.666 175.510 0.256 0.000 1.242 84 N CA -0.473 52.677 53.050 0.167 0.000 0.959 84 N CB 1.486 40.097 38.487 0.208 0.000 1.201 84 N HN 0.644 nan 8.380 nan 0.000 0.511 85 V N 0.401 120.420 119.914 0.174 0.000 2.407 85 V HA -0.217 3.902 4.120 -0.002 0.000 0.248 85 V C 1.537 177.720 176.094 0.147 0.000 1.055 85 V CA 2.105 64.521 62.300 0.193 0.000 1.049 85 V CB -0.514 31.382 31.823 0.121 0.000 0.662 85 V HN 0.738 nan 8.190 nan 0.000 0.455 86 D N -1.270 119.189 120.400 0.097 0.000 2.367 86 D HA 0.040 4.679 4.640 -0.002 0.000 0.207 86 D C 0.645 176.904 176.300 -0.069 0.000 1.034 86 D CA 0.237 54.245 54.000 0.013 0.000 0.861 86 D CB 0.268 41.071 40.800 0.005 0.000 0.943 86 D HN 0.356 nan 8.370 nan 0.000 0.515 87 K N -0.485 119.908 120.400 -0.011 0.000 2.513 87 K HA 0.268 4.587 4.320 -0.002 0.000 0.251 87 K C -0.107 176.550 176.600 0.095 0.000 0.939 87 K CA -0.633 55.594 56.287 -0.099 0.000 0.793 87 K CB 1.993 34.341 32.500 -0.253 0.000 1.241 87 K HN -0.073 nan 8.250 nan 0.000 0.431 88 H N -0.141 118.961 119.070 0.053 0.000 2.389 88 H HA -0.019 4.536 4.556 -0.001 0.000 0.299 88 H C 0.442 175.857 175.328 0.146 0.000 1.081 88 H CA 0.553 56.663 56.048 0.104 0.000 1.345 88 H CB 0.505 30.291 29.762 0.039 0.000 1.393 88 H HN 0.037 nan 8.280 nan 0.000 0.520 89 V N 4.278 124.336 119.914 0.239 0.000 2.333 89 V HA 0.176 4.295 4.120 -0.002 0.000 0.274 89 V C -1.889 174.377 176.094 0.288 0.000 1.028 89 V CA -1.564 60.871 62.300 0.226 0.000 0.851 89 V CB 1.413 33.342 31.823 0.177 0.000 1.000 89 V HN 0.158 nan 8.190 nan 0.000 0.456 90 P HA 0.407 nan 4.420 nan 0.000 0.284 90 P C -1.174 176.265 177.300 0.232 0.000 1.287 90 P CA -0.383 62.924 63.100 0.345 0.000 0.824 90 P CB 1.571 33.405 31.700 0.223 0.000 1.180 94 A N 1.149 123.899 122.820 -0.117 0.000 2.014 94 A HA 0.179 4.498 4.320 -0.002 0.000 0.218 94 A C 2.550 180.111 177.584 -0.038 0.000 1.163 94 A CA 2.909 54.906 52.037 -0.067 0.000 0.652 94 A CB -1.015 17.970 19.000 -0.024 0.000 0.808 94 A HN 0.983 nan 8.150 nan 0.000 0.449 95 T N -1.731 112.836 114.554 0.022 0.000 2.746 95 T HA 0.000 4.349 4.350 -0.002 0.000 0.267 95 T C 1.994 176.622 174.700 -0.120 0.000 1.039 95 T CA 1.545 63.716 62.100 0.117 0.000 1.142 95 T CB -0.688 68.369 68.868 0.315 0.000 0.866 95 T HN 0.538 nan 8.240 nan 0.000 0.444 96 A N 1.872 124.506 122.820 -0.309 0.000 1.940 96 A HA -0.100 4.219 4.320 -0.002 0.000 0.219 96 A C 2.630 179.839 177.584 -0.626 0.000 1.176 96 A CA 2.287 53.800 52.037 -0.874 0.000 0.631 96 A CB -1.637 17.127 19.000 -0.393 0.000 0.814 96 A HN 0.578 nan 8.150 nan 0.000 0.446 97 T N 0.368 114.734 114.554 -0.314 0.000 2.720 97 T HA -0.072 4.277 4.350 -0.002 0.000 0.268 97 T C 2.201 176.807 174.700 -0.156 0.000 1.037 97 T CA 1.737 63.719 62.100 -0.197 0.000 1.144 97 T CB -0.500 68.302 68.868 -0.109 0.000 0.864 97 T HN 0.635 nan 8.240 nan 0.000 0.444 98 A N 1.685 124.432 122.820 -0.123 0.000 1.845 98 A HA -0.079 4.240 4.320 -0.002 0.000 0.215 98 A C 2.172 179.786 177.584 0.049 0.000 1.195 98 A CA 1.838 53.873 52.037 -0.002 0.000 0.616 98 A CB -1.062 17.968 19.000 0.050 0.000 0.832 98 A HN 0.778 nan 8.150 nan 0.000 0.443 99 Y N -1.440 118.918 120.300 0.097 0.000 2.544 99 Y HA 0.398 4.947 4.550 -0.001 0.000 0.286 99 Y C 1.415 177.400 175.900 0.141 0.000 1.141 99 Y CA 0.526 58.706 58.100 0.134 0.000 1.299 99 Y CB -0.392 38.163 38.460 0.157 0.000 1.030 99 Y HN 0.125 nan 8.280 nan 0.000 0.543 100 L N -1.452 119.690 121.223 -0.135 0.000 2.537 100 L HA 0.114 4.453 4.340 -0.002 0.000 0.224 100 L C 1.256 178.080 176.870 -0.076 0.000 1.065 100 L CA 0.256 55.073 54.840 -0.038 0.000 0.860 100 L CB 0.092 42.050 42.059 -0.168 0.000 1.086 100 L HN 0.257 nan 8.230 nan 0.000 0.482 101 C N -0.567 118.669 119.300 -0.106 0.000 3.188 101 C HA 0.482 4.941 4.460 -0.002 0.000 0.315 101 C C 1.618 176.554 174.990 -0.089 0.000 1.285 101 C CA 0.034 58.997 59.018 -0.092 0.000 1.729 101 C CB 0.038 27.735 27.740 -0.072 0.000 2.257 101 C HN 0.719 nan 8.230 nan 0.000 0.645 102 G N 1.060 109.839 108.800 -0.036 0.000 2.132 102 G HA2 -0.168 3.791 3.960 -0.002 0.000 0.234 102 G HA3 -0.168 3.791 3.960 -0.002 0.000 0.234 102 G C -0.215 174.813 174.900 0.213 0.000 0.989 102 G CA 0.423 45.551 45.100 0.047 0.000 0.676 102 G HN 0.474 nan 8.290 nan 0.000 0.522 103 V N 0.213 120.185 119.914 0.097 0.000 2.841 103 V HA 0.498 4.617 4.120 -0.002 0.000 0.310 103 V C 0.284 176.401 176.094 0.038 0.000 1.090 103 V CA -1.308 61.043 62.300 0.086 0.000 0.930 103 V CB 2.041 33.898 31.823 0.056 0.000 1.014 103 V HN 0.272 nan 8.190 nan 0.000 0.425 104 K N 1.795 122.215 120.400 0.032 0.000 2.185 104 K HA 0.679 4.998 4.320 -0.002 0.000 0.271 104 K C 0.253 176.863 176.600 0.016 0.000 1.013 104 K CA -0.098 56.190 56.287 0.002 0.000 0.943 104 K CB 1.706 34.185 32.500 -0.035 0.000 0.998 104 K HN 0.925 nan 8.250 nan 0.000 0.468 105 G N 1.071 109.878 108.800 0.012 0.000 3.015 105 G HA2 0.249 4.208 3.960 -0.002 0.000 0.281 105 G HA3 0.249 4.208 3.960 -0.002 0.000 0.281 105 G C -1.024 173.905 174.900 0.049 0.000 1.386 105 G CA -0.712 44.401 45.100 0.022 0.000 0.959 105 G HN 0.468 nan 8.290 nan 0.000 0.522 106 N N -0.091 118.642 118.700 0.056 0.000 2.499 106 N HA 0.204 4.943 4.740 -0.002 0.000 0.281 106 N C -0.320 175.252 175.510 0.104 0.000 1.098 106 N CA -0.385 52.720 53.050 0.092 0.000 0.979 106 N CB 1.501 40.041 38.487 0.088 0.000 1.121 106 N HN 0.379 nan 8.380 nan 0.000 0.466 107 F N 2.205 122.116 119.950 -0.065 0.000 2.439 107 F HA -0.246 4.280 4.527 -0.002 0.000 0.417 107 F C 1.307 176.978 175.800 -0.215 0.000 0.957 107 F CA 1.271 59.192 58.000 -0.132 0.000 1.146 107 F CB 0.056 38.959 39.000 -0.161 0.000 0.911 107 F HN 0.609 nan 8.300 nan 0.000 0.531 108 Q N 0.988 120.535 119.800 -0.422 0.000 2.385 108 Q HA -0.218 4.121 4.340 -0.002 0.000 0.215 108 Q C 0.261 176.186 176.000 -0.125 0.000 0.671 108 Q CA 0.976 56.529 55.803 -0.416 0.000 1.335 108 Q CB -1.903 26.409 28.738 -0.709 0.000 1.425 108 Q HN 0.822 nan 8.270 nan 0.000 0.781 109 T N -1.633 112.879 114.554 -0.070 0.000 2.927 109 T HA 0.807 5.156 4.350 -0.002 0.000 0.281 109 T C 0.126 174.755 174.700 -0.119 0.000 0.998 109 T CA -0.747 61.312 62.100 -0.067 0.000 1.019 109 T CB 1.705 70.563 68.868 -0.016 0.000 1.061 109 T HN 0.230 nan 8.240 nan 0.000 0.518 110 I N 0.567 121.059 120.570 -0.130 0.000 2.534 110 I HA 0.541 4.710 4.170 -0.002 0.000 0.288 110 I C 0.952 176.994 176.117 -0.125 0.000 1.077 110 I CA -0.822 60.379 61.300 -0.164 0.000 1.051 110 I CB 1.878 39.739 38.000 -0.232 0.000 1.234 110 I HN 1.079 nan 8.210 nan 0.000 0.425 111 G N 5.304 114.038 108.800 -0.110 0.000 2.198 111 G HA2 -0.221 3.738 3.960 -0.002 0.000 0.260 111 G HA3 -0.221 3.738 3.960 -0.002 0.000 0.260 111 G C -0.408 174.579 174.900 0.144 0.000 1.025 111 G CA 0.011 45.111 45.100 0.000 0.000 0.769 111 G HN 0.464 nan 8.290 nan 0.000 0.507 112 L N 0.576 121.820 121.223 0.035 0.000 2.401 112 L HA 0.637 4.976 4.340 -0.002 0.000 0.266 112 L C 1.095 177.968 176.870 0.006 0.000 0.991 112 L CA -0.596 54.258 54.840 0.022 0.000 0.818 112 L CB 2.052 44.117 42.059 0.010 0.000 1.321 112 L HN 0.350 nan 8.230 nan 0.000 0.413 113 S N 1.231 116.933 115.700 0.003 0.000 2.598 113 S HA 0.236 4.705 4.470 -0.002 0.000 0.256 113 S C 0.994 175.604 174.600 0.016 0.000 1.350 113 S CA 0.105 58.311 58.200 0.010 0.000 0.984 113 S CB 1.140 64.345 63.200 0.009 0.000 0.930 113 S HN 0.732 nan 8.310 nan 0.000 0.577 114 A N 0.199 123.035 122.820 0.026 0.000 2.259 114 A HA 0.505 4.824 4.320 -0.002 0.000 0.208 114 A C 1.971 179.573 177.584 0.030 0.000 1.201 114 A CA 0.554 52.611 52.037 0.034 0.000 0.824 114 A CB -1.331 17.697 19.000 0.048 0.000 0.838 114 A HN 1.216 nan 8.150 nan 0.000 0.485 115 A N -0.201 122.632 122.820 0.021 0.000 2.066 115 A HA 0.473 4.792 4.320 -0.002 0.000 0.218 115 A C 1.517 179.110 177.584 0.013 0.000 1.157 115 A CA 0.914 52.961 52.037 0.016 0.000 0.670 115 A CB -0.526 18.479 19.000 0.009 0.000 0.804 115 A HN 0.885 nan 8.150 nan 0.000 0.453 116 A N -0.062 122.766 122.820 0.013 0.000 2.313 116 A HA 0.615 4.934 4.320 -0.002 0.000 0.261 116 A C 0.278 177.875 177.584 0.022 0.000 1.090 116 A CA -0.335 51.708 52.037 0.010 0.000 0.807 116 A CB 0.334 19.336 19.000 0.003 0.000 1.055 116 A HN 0.314 nan 8.150 nan 0.000 0.492 117 R N -0.085 120.424 120.500 0.016 0.000 2.628 117 R HA 0.274 4.613 4.340 -0.002 0.000 0.288 117 R C -1.146 175.170 176.300 0.028 0.000 0.980 117 R CA -0.649 55.475 56.100 0.040 0.000 0.891 117 R CB 1.266 31.582 30.300 0.026 0.000 1.188 117 R HN 0.695 nan 8.270 nan 0.000 0.450 118 F N 3.606 123.518 119.950 -0.064 0.000 2.623 118 F HA -0.138 4.388 4.527 -0.001 0.000 0.383 118 F C 1.143 176.870 175.800 -0.122 0.000 1.077 118 F CA 0.577 58.509 58.000 -0.114 0.000 1.268 118 F CB 0.192 39.150 39.000 -0.070 0.000 1.053 118 F HN 0.818 nan 8.300 nan 0.000 0.571 119 N N 2.801 120.841 118.700 -1.101 0.000 2.782 119 N HA -0.256 4.483 4.740 -0.002 0.000 0.251 119 N C -1.074 174.233 175.510 -0.338 0.000 1.101 119 N CA 1.384 53.853 53.050 -0.968 0.000 0.764 119 N CB -1.239 36.523 38.487 -1.210 0.000 1.122 119 N HN 0.836 nan 8.380 nan 0.000 0.561 120 Q N -0.335 119.342 119.800 -0.206 0.000 2.558 120 Q HA 0.276 4.615 4.340 -0.002 0.000 0.252 120 Q C 0.861 176.863 176.000 0.003 0.000 1.015 120 Q CA -0.186 55.585 55.803 -0.054 0.000 0.720 120 Q CB 0.643 29.356 28.738 -0.041 0.000 1.215 120 Q HN 0.429 nan 8.270 nan 0.000 0.500 121 c N 2.930 121.591 118.600 0.101 0.000 2.403 121 c HA -0.171 4.398 4.570 -0.002 0.000 0.277 121 c C 1.892 176.019 174.090 0.062 0.000 1.248 121 c CA 1.827 58.242 56.329 0.143 0.000 1.762 121 c CB -0.520 42.096 42.510 0.177 0.000 2.014 121 c HN 0.917 nan 8.230 nan 0.000 0.486 122 N N 0.619 119.340 118.700 0.035 0.000 2.571 122 N HA -0.065 4.674 4.740 -0.002 0.000 0.189 122 N C 1.000 176.515 175.510 0.010 0.000 1.154 122 N CA 1.485 54.545 53.050 0.017 0.000 0.907 122 N CB -1.167 37.325 38.487 0.009 0.000 0.977 122 N HN 0.741 nan 8.380 nan 0.000 0.449 123 T N -5.872 108.687 114.554 0.009 0.000 3.105 123 T HA 0.192 4.541 4.350 -0.002 0.000 0.253 123 T C 1.150 175.851 174.700 0.002 0.000 1.047 123 T CA -0.155 61.947 62.100 0.003 0.000 0.944 123 T CB -0.231 68.637 68.868 -0.000 0.000 1.016 123 T HN -0.020 nan 8.240 nan 0.000 0.544 124 T N 1.861 116.421 114.554 0.009 0.000 2.735 124 T HA 0.108 4.457 4.350 -0.002 0.000 0.256 124 T C 1.066 175.762 174.700 -0.008 0.000 1.042 124 T CA 0.515 62.620 62.100 0.009 0.000 1.147 124 T CB -0.062 68.826 68.868 0.033 0.000 0.865 124 T HN 0.340 nan 8.240 nan 0.000 0.421 125 R N 1.120 121.615 120.500 -0.008 0.000 2.537 125 R HA 0.356 4.695 4.340 -0.002 0.000 0.280 125 R C 1.401 177.683 176.300 -0.029 0.000 1.058 125 R CA 0.808 56.894 56.100 -0.023 0.000 1.057 125 R CB 0.230 30.521 30.300 -0.015 0.000 0.973 125 R HN 0.619 nan 8.270 nan 0.000 0.438 126 G N 2.773 111.546 108.800 -0.046 0.000 2.217 126 G HA2 -0.332 3.627 3.960 -0.002 0.000 0.246 126 G HA3 -0.332 3.627 3.960 -0.002 0.000 0.246 126 G C 0.507 175.377 174.900 -0.049 0.000 0.990 126 G CA 0.372 45.445 45.100 -0.044 0.000 0.627 126 G HN 0.712 nan 8.290 nan 0.000 0.522 127 N N 0.591 119.260 118.700 -0.052 0.000 2.203 127 N HA 0.311 5.050 4.740 -0.002 0.000 0.207 127 N C -0.108 175.360 175.510 -0.071 0.000 1.130 127 N CA -0.174 52.850 53.050 -0.044 0.000 0.861 127 N CB 0.392 38.866 38.487 -0.021 0.000 1.005 127 N HN 0.458 nan 8.380 nan 0.000 0.507 128 E N 1.245 121.357 120.200 -0.147 0.000 2.376 128 E HA 0.110 4.459 4.350 -0.002 0.000 0.266 128 E C -0.348 176.124 176.600 -0.214 0.000 1.009 128 E CA -0.157 56.056 56.400 -0.311 0.000 0.902 128 E CB 0.845 30.158 29.700 -0.645 0.000 0.972 128 E HN 0.008 nan 8.360 nan 0.000 0.439 129 V N 1.011 120.868 119.914 -0.094 0.000 2.540 129 V HA 0.477 4.596 4.120 -0.002 0.000 0.302 129 V C -0.340 175.789 176.094 0.058 0.000 1.035 129 V CA -1.094 61.190 62.300 -0.026 0.000 0.873 129 V CB 1.297 33.118 31.823 -0.003 0.000 0.992 129 V HN 0.419 nan 8.190 nan 0.000 0.428 130 I N 4.289 124.870 120.570 0.018 0.000 2.428 130 I HA 0.397 4.566 4.170 -0.002 0.000 0.289 130 I C 1.068 177.175 176.117 -0.016 0.000 1.019 130 I CA 0.377 61.709 61.300 0.054 0.000 1.351 130 I CB 1.563 39.561 38.000 -0.003 0.000 1.412 130 I HN 1.045 nan 8.210 nan 0.000 0.513 131 S N 4.901 120.575 115.700 -0.043 0.000 2.614 131 S HA 0.175 4.644 4.470 -0.002 0.000 0.265 131 S C 1.199 175.700 174.600 -0.165 0.000 1.303 131 S CA -0.405 57.719 58.200 -0.127 0.000 1.000 131 S CB 1.673 64.760 63.200 -0.189 0.000 0.935 131 S HN 0.567 nan 8.310 nan 0.000 0.551 132 V N 2.443 122.245 119.914 -0.188 0.000 2.626 132 V HA -0.124 3.995 4.120 -0.002 0.000 0.252 132 V C 2.000 177.831 176.094 -0.439 0.000 1.067 132 V CA 2.152 64.335 62.300 -0.195 0.000 1.081 132 V CB -0.919 30.892 31.823 -0.019 0.000 0.686 132 V HN 0.983 nan 8.190 nan 0.000 0.468 133 M N 0.820 119.922 119.600 -0.830 0.000 2.117 133 M HA -0.214 4.265 4.480 -0.002 0.000 0.262 133 M C 2.097 178.180 176.300 -0.362 0.000 1.065 133 M CA 2.720 57.416 55.300 -1.007 0.000 1.114 133 M CB -0.500 31.556 32.600 -0.907 0.000 1.361 133 M HN 0.657 nan 8.290 nan 0.000 0.408 134 N N -0.286 118.278 118.700 -0.227 0.000 2.120 134 N HA -0.180 4.559 4.740 -0.002 0.000 0.188 134 N C 1.679 177.146 175.510 -0.071 0.000 1.024 134 N CA 1.584 54.577 53.050 -0.094 0.000 0.852 134 N CB 0.016 38.478 38.487 -0.042 0.000 1.003 134 N HN 0.319 nan 8.380 nan 0.000 0.424 135 R N -0.092 120.355 120.500 -0.089 0.000 2.096 135 R HA -0.022 4.317 4.340 -0.002 0.000 0.235 135 R C 2.295 178.577 176.300 -0.030 0.000 1.127 135 R CA 1.151 57.220 56.100 -0.052 0.000 0.968 135 R CB -0.300 29.967 30.300 -0.054 0.000 0.861 135 R HN 0.281 nan 8.270 nan 0.000 0.440 136 A N 1.579 124.372 122.820 -0.044 0.000 1.877 136 A HA -0.234 4.085 4.320 -0.002 0.000 0.216 136 A C 2.049 179.652 177.584 0.032 0.000 1.186 136 A CA 1.670 53.719 52.037 0.020 0.000 0.620 136 A CB -0.332 18.713 19.000 0.075 0.000 0.822 136 A HN 0.072 nan 8.150 nan 0.000 0.443 137 K N 0.634 121.043 120.400 0.014 0.000 2.063 137 K HA -0.176 4.143 4.320 -0.002 0.000 0.208 137 K C 1.963 178.580 176.600 0.028 0.000 1.048 137 K CA 2.257 58.564 56.287 0.034 0.000 0.928 137 K CB -0.408 32.109 32.500 0.028 0.000 0.713 137 K HN 0.460 nan 8.250 nan 0.000 0.442 138 K N -0.388 120.020 120.400 0.013 0.000 2.103 138 K HA -0.068 4.251 4.320 -0.002 0.000 0.207 138 K C 1.468 178.076 176.600 0.013 0.000 1.048 138 K CA 1.507 57.800 56.287 0.010 0.000 0.930 138 K CB -0.347 32.153 32.500 -0.000 0.000 0.716 138 K HN 0.188 nan 8.250 nan 0.000 0.444 139 A N -0.344 122.485 122.820 0.015 0.000 2.259 139 A HA 0.257 4.576 4.320 -0.002 0.000 0.208 139 A C 1.304 178.903 177.584 0.025 0.000 1.201 139 A CA 0.659 52.705 52.037 0.016 0.000 0.824 139 A CB -0.440 18.569 19.000 0.014 0.000 0.838 139 A HN 0.615 nan 8.150 nan 0.000 0.485 140 G N -0.751 108.068 108.800 0.033 0.000 2.176 140 G HA2 -0.222 3.737 3.960 -0.002 0.000 0.232 140 G HA3 -0.222 3.737 3.960 -0.002 0.000 0.232 140 G C 0.230 175.164 174.900 0.057 0.000 0.986 140 G CA 0.241 45.365 45.100 0.041 0.000 0.643 140 G HN 0.542 nan 8.290 nan 0.000 0.522 141 K N 0.958 121.399 120.400 0.068 0.000 2.202 141 K HA 0.517 4.836 4.320 -0.002 0.000 0.264 141 K C 0.467 177.139 176.600 0.121 0.000 1.010 141 K CA -0.028 56.320 56.287 0.101 0.000 0.940 141 K CB 0.774 33.345 32.500 0.118 0.000 0.983 141 K HN 0.163 nan 8.250 nan 0.000 0.475 142 S N 0.734 116.528 115.700 0.157 0.000 2.601 142 S HA 0.325 4.794 4.470 -0.002 0.000 0.271 142 S C -0.333 174.393 174.600 0.210 0.000 1.305 142 S CA -0.977 57.305 58.200 0.137 0.000 1.022 142 S CB 1.120 64.387 63.200 0.112 0.000 0.940 142 S HN 0.451 nan 8.310 nan 0.000 0.525 143 V N -0.747 119.264 119.914 0.162 0.000 2.925 143 V HA 1.051 5.170 4.120 -0.002 0.000 0.311 143 V C -0.174 176.035 176.094 0.190 0.000 1.104 143 V CA -0.653 61.789 62.300 0.237 0.000 0.954 143 V CB 1.561 33.495 31.823 0.185 0.000 1.022 143 V HN 0.953 nan 8.190 nan 0.000 0.427 144 G N 1.488 110.447 108.800 0.265 0.000 2.667 144 G HA2 0.660 4.619 3.960 -0.002 0.000 0.298 144 G HA3 0.660 4.619 3.960 -0.002 0.000 0.298 144 G C -1.744 173.331 174.900 0.293 0.000 1.377 144 G CA -0.728 44.493 45.100 0.202 0.000 0.964 144 G HN 1.153 nan 8.290 nan 0.000 0.493 145 V N 1.331 121.398 119.914 0.256 0.000 2.483 145 V HA 0.635 4.754 4.120 -0.002 0.000 0.297 145 V C -0.522 175.762 176.094 0.318 0.000 1.027 145 V CA -0.649 61.864 62.300 0.355 0.000 0.855 145 V CB 1.593 33.567 31.823 0.251 0.000 0.995 145 V HN 0.610 nan 8.190 nan 0.000 0.424 146 V N 3.901 124.047 119.914 0.387 0.000 2.577 146 V HA 0.822 4.941 4.120 -0.002 0.000 0.303 146 V C -0.229 176.032 176.094 0.279 0.000 1.042 146 V CA -0.199 62.258 62.300 0.263 0.000 0.872 146 V CB 2.146 34.071 31.823 0.169 0.000 0.998 146 V HN 0.959 nan 8.190 nan 0.000 0.423 147 T N 1.341 116.043 114.554 0.247 0.000 2.840 147 T HA 0.340 4.689 4.350 -0.002 0.000 0.317 147 T C 0.758 175.542 174.700 0.140 0.000 1.401 147 T CA 0.387 62.609 62.100 0.202 0.000 1.028 147 T CB 2.006 71.057 68.868 0.306 0.000 1.317 147 T HN 0.828 nan 8.240 nan 0.000 0.495 148 T N -0.159 114.433 114.554 0.062 0.000 3.100 148 T HA 0.203 4.552 4.350 -0.002 0.000 0.253 148 T C 1.181 175.864 174.700 -0.028 0.000 1.118 148 T CA 0.757 62.867 62.100 0.016 0.000 1.058 148 T CB -0.629 68.213 68.868 -0.043 0.000 0.953 148 T HN 0.858 nan 8.240 nan 0.000 0.515 149 T N -0.020 114.513 114.554 -0.036 0.000 2.824 149 T HA 0.448 4.797 4.350 -0.002 0.000 0.277 149 T C 0.187 174.934 174.700 0.080 0.000 0.975 149 T CA -1.110 60.950 62.100 -0.067 0.000 0.966 149 T CB 0.631 69.357 68.868 -0.237 0.000 1.054 149 T HN 0.216 nan 8.240 nan 0.000 0.533 150 R N 0.574 121.139 120.500 0.108 0.000 2.500 150 R HA 0.076 4.415 4.340 -0.002 0.000 0.281 150 R C 1.722 178.174 176.300 0.253 0.000 0.953 150 R CA 0.412 56.636 56.100 0.207 0.000 1.108 150 R CB 0.106 30.561 30.300 0.258 0.000 0.901 150 R HN 0.649 nan 8.270 nan 0.000 0.410 151 V N 0.777 120.830 119.914 0.230 0.000 3.078 151 V HA -0.182 3.937 4.120 -0.002 0.000 0.265 151 V C 1.025 177.304 176.094 0.308 0.000 1.122 151 V CA 1.218 63.662 62.300 0.240 0.000 1.141 151 V CB -0.278 31.635 31.823 0.150 0.000 0.735 151 V HN 0.683 nan 8.190 nan 0.000 0.498 152 Q N -0.721 119.268 119.800 0.315 0.000 2.360 152 Q HA 0.242 4.581 4.340 -0.002 0.000 0.202 152 Q C 0.801 177.016 176.000 0.358 0.000 0.915 152 Q CA 0.118 56.119 55.803 0.330 0.000 0.943 152 Q CB -0.269 28.633 28.738 0.274 0.000 1.064 152 Q HN 0.865 nan 8.270 nan 0.000 0.511 153 H N -0.556 118.677 119.070 0.271 0.000 2.660 153 H HA 0.287 4.842 4.556 -0.001 0.000 0.374 153 H C 1.185 176.601 175.328 0.148 0.000 1.291 153 H CA 0.517 56.744 56.048 0.299 0.000 1.437 153 H CB 0.891 30.806 29.762 0.255 0.000 1.509 153 H HN 0.124 nan 8.280 nan 0.000 0.614 154 A N 1.406 124.199 122.820 -0.046 0.000 1.883 154 A HA -0.214 4.105 4.320 -0.002 0.000 0.217 154 A C 2.368 179.952 177.584 0.002 0.000 1.186 154 A CA 2.129 54.119 52.037 -0.077 0.000 0.624 154 A CB -0.999 17.936 19.000 -0.107 0.000 0.822 154 A HN 0.700 nan 8.150 nan 0.000 0.444 155 S N 0.435 116.251 115.700 0.193 0.000 2.343 155 S HA -0.089 4.380 4.470 -0.002 0.000 0.219 155 S C -0.190 174.372 174.600 -0.064 0.000 1.033 155 S CA 1.466 59.812 58.200 0.242 0.000 1.014 155 S CB -1.406 62.114 63.200 0.532 0.000 0.915 155 S HN 0.606 nan 8.310 nan 0.000 0.435 156 P HA -0.026 nan 4.420 nan 0.000 0.218 156 P C 1.248 178.285 177.300 -0.439 0.000 1.149 156 P CA 1.511 64.369 63.100 -0.402 0.000 0.817 156 P CB -0.161 31.602 31.700 0.106 0.000 0.785 157 A N 0.484 123.056 122.820 -0.413 0.000 2.019 157 A HA -0.038 4.281 4.320 -0.002 0.000 0.219 157 A C 2.570 179.629 177.584 -0.875 0.000 1.164 157 A CA 1.754 53.252 52.037 -0.900 0.000 0.644 157 A CB -1.885 16.814 19.000 -0.501 0.000 0.805 157 A HN 0.306 nan 8.150 nan 0.000 0.449 158 G N -0.305 108.162 108.800 -0.554 0.000 2.470 158 G HA2 -0.193 3.766 3.960 -0.002 0.000 0.220 158 G HA3 -0.193 3.766 3.960 -0.002 0.000 0.220 158 G C 1.625 176.250 174.900 -0.459 0.000 1.121 158 G CA 1.834 46.654 45.100 -0.467 0.000 0.766 158 G HN 0.695 nan 8.290 nan 0.000 0.553 159 T N -2.058 112.203 114.554 -0.488 0.000 3.023 159 T HA -0.011 4.338 4.350 -0.002 0.000 0.266 159 T C 1.907 176.483 174.700 -0.207 0.000 1.093 159 T CA 1.367 63.281 62.100 -0.309 0.000 1.129 159 T CB -0.314 68.428 68.868 -0.209 0.000 0.899 159 T HN 0.693 nan 8.240 nan 0.000 0.491 160 Y N -0.195 119.949 120.300 -0.261 0.000 2.435 160 Y HA 0.813 5.362 4.550 -0.002 0.000 0.270 160 Y C 0.670 176.352 175.900 -0.364 0.000 1.093 160 Y CA -1.015 56.942 58.100 -0.237 0.000 1.226 160 Y CB 0.045 38.423 38.460 -0.137 0.000 1.289 160 Y HN 0.319 nan 8.280 nan 0.000 0.529 161 A N 0.990 123.375 122.820 -0.725 0.000 2.299 161 A HA 0.765 5.084 4.320 -0.002 0.000 0.332 161 A C -1.672 175.426 177.584 -0.811 0.000 1.131 161 A CA -0.660 51.035 52.037 -0.571 0.000 0.844 161 A CB 0.321 19.025 19.000 -0.492 0.000 1.251 161 A HN 0.545 nan 8.150 nan 0.000 0.486 162 H N -0.560 118.462 119.070 -0.079 0.000 3.013 162 H HA 0.611 5.166 4.556 -0.002 0.000 0.326 162 H C -0.641 174.657 175.328 -0.049 0.000 0.973 162 H CA -0.010 55.995 56.048 -0.072 0.000 1.369 162 H CB 1.905 31.643 29.762 -0.041 0.000 1.598 162 H HN 0.680 nan 8.280 nan 0.000 0.518 163 T N 1.409 115.960 114.554 -0.005 0.000 2.982 163 T HA 0.181 4.530 4.350 -0.002 0.000 0.321 163 T C 0.748 175.367 174.700 -0.135 0.000 1.229 163 T CA -0.630 61.448 62.100 -0.036 0.000 1.044 163 T CB 1.144 69.981 68.868 -0.051 0.000 1.184 163 T HN 0.399 nan 8.240 nan 0.000 0.477 164 V N 1.438 121.231 119.914 -0.201 0.000 3.573 164 V HA 0.452 4.571 4.120 -0.002 0.000 0.270 164 V C 0.589 176.370 176.094 -0.521 0.000 1.221 164 V CA 0.452 62.585 62.300 -0.278 0.000 1.163 164 V CB -0.751 30.921 31.823 -0.252 0.000 0.847 164 V HN 0.682 nan 8.190 nan 0.000 0.468 165 N N 1.221 119.446 118.700 -0.791 0.000 2.571 165 N HA 0.256 4.995 4.740 -0.002 0.000 0.286 165 N C 0.996 176.089 175.510 -0.695 0.000 1.138 165 N CA -0.348 52.128 53.050 -0.957 0.000 0.859 165 N CB 1.884 39.103 38.487 -2.114 0.000 1.414 165 N HN 0.471 nan 8.380 nan 0.000 0.529 166 R N 2.015 122.279 120.500 -0.393 0.000 2.249 166 R HA 0.026 4.365 4.340 -0.002 0.000 0.230 166 R C 0.089 176.024 176.300 -0.609 0.000 1.121 166 R CA 0.978 56.833 56.100 -0.409 0.000 0.997 166 R CB -0.128 29.974 30.300 -0.331 0.000 0.867 166 R HN 0.275 nan 8.270 nan 0.000 0.465 167 N N 0.087 118.461 118.700 -0.544 0.000 2.521 167 N HA -0.067 4.672 4.740 -0.002 0.000 0.188 167 N C -0.529 174.709 175.510 -0.454 0.000 1.146 167 N CA 0.499 53.213 53.050 -0.559 0.000 0.893 167 N CB 0.105 38.489 38.487 -0.173 0.000 0.975 167 N HN 0.313 nan 8.380 nan 0.000 0.451 168 W N 1.455 122.447 121.300 -0.514 0.000 1.518 168 W HA 0.236 4.894 4.660 -0.003 0.000 0.426 168 W C 0.469 176.777 176.519 -0.352 0.000 0.675 168 W CA -1.301 55.846 57.345 -0.330 0.000 1.936 168 W CB -1.267 28.067 29.460 -0.210 0.000 1.749 168 W HN 0.058 nan 8.180 nan 0.000 0.247 169 Y N 0.439 120.688 120.300 -0.085 0.000 2.163 169 Y HA -0.158 4.391 4.550 -0.001 0.000 0.288 169 Y C 1.907 177.624 175.900 -0.304 0.000 1.136 169 Y CA 1.513 59.362 58.100 -0.417 0.000 1.147 169 Y CB -0.553 37.222 38.460 -1.141 0.000 0.987 169 Y HN 0.022 nan 8.280 nan 0.000 0.509 170 S N -0.889 114.825 115.700 0.025 0.000 2.709 170 S HA 0.197 4.666 4.470 -0.002 0.000 0.302 170 S C 0.603 175.222 174.600 0.031 0.000 1.127 170 S CA -0.300 57.959 58.200 0.097 0.000 0.905 170 S CB 1.659 65.015 63.200 0.260 0.000 1.151 170 S HN 0.315 nan 8.310 nan 0.000 0.510 171 D N 0.996 121.398 120.400 0.005 0.000 2.221 171 D HA -0.119 4.520 4.640 -0.002 0.000 0.204 171 D C 1.888 178.148 176.300 -0.067 0.000 0.982 171 D CA 1.460 55.420 54.000 -0.066 0.000 0.857 171 D CB -0.980 39.787 40.800 -0.056 0.000 0.934 171 D HN 0.672 nan 8.370 nan 0.000 0.475 172 A N 1.107 123.931 122.820 0.007 0.000 2.032 172 A HA -0.206 4.113 4.320 -0.002 0.000 0.221 172 A C 1.788 179.377 177.584 0.007 0.000 1.165 172 A CA 1.826 53.876 52.037 0.022 0.000 0.645 172 A CB -0.326 18.724 19.000 0.083 0.000 0.807 172 A HN 0.166 nan 8.150 nan 0.000 0.453 173 D N -0.835 119.568 120.400 0.005 0.000 2.333 173 D HA 0.103 4.742 4.640 -0.002 0.000 0.208 173 D C 0.133 176.315 176.300 -0.195 0.000 0.984 173 D CA 0.342 54.355 54.000 0.021 0.000 0.873 173 D CB 0.163 41.049 40.800 0.145 0.000 0.935 173 D HN 0.200 nan 8.370 nan 0.000 0.521 174 V N 3.513 123.156 119.914 -0.452 0.000 2.432 174 V HA 0.175 4.294 4.120 -0.002 0.000 0.271 174 V C -2.062 173.715 176.094 -0.529 0.000 1.046 174 V CA -1.549 60.182 62.300 -0.948 0.000 0.945 174 V CB 1.175 32.459 31.823 -0.898 0.000 0.992 174 V HN -0.115 nan 8.190 nan 0.000 0.471 175 P HA 0.106 nan 4.420 nan 0.000 0.267 175 P C 0.740 177.904 177.300 -0.226 0.000 1.200 175 P CA 0.039 63.007 63.100 -0.221 0.000 0.772 175 P CB 0.743 32.371 31.700 -0.120 0.000 0.855 176 A N 2.589 125.325 122.820 -0.140 0.000 1.948 176 A HA -0.231 4.088 4.320 -0.002 0.000 0.220 176 A C 2.188 179.702 177.584 -0.116 0.000 1.177 176 A CA 2.487 54.453 52.037 -0.119 0.000 0.636 176 A CB -1.759 17.195 19.000 -0.076 0.000 0.815 176 A HN 0.638 nan 8.150 nan 0.000 0.449 177 S N -0.022 115.618 115.700 -0.099 0.000 2.383 177 S HA 0.062 4.531 4.470 -0.002 0.000 0.227 177 S C 2.053 176.595 174.600 -0.097 0.000 1.026 177 S CA 1.315 59.470 58.200 -0.076 0.000 0.981 177 S CB -0.635 62.537 63.200 -0.046 0.000 0.818 177 S HN 0.929 nan 8.310 nan 0.000 0.472 178 A N 2.207 124.931 122.820 -0.160 0.000 1.929 178 A HA 0.088 4.407 4.320 -0.002 0.000 0.216 178 A C 2.399 179.845 177.584 -0.231 0.000 1.176 178 A CA 0.910 52.819 52.037 -0.214 0.000 0.628 178 A CB -0.501 18.231 19.000 -0.447 0.000 0.816 178 A HN 0.532 nan 8.150 nan 0.000 0.444 179 R N -0.321 120.030 120.500 -0.249 0.000 2.075 179 R HA -0.123 4.216 4.340 -0.002 0.000 0.232 179 R C 2.323 178.553 176.300 -0.116 0.000 1.126 179 R CA 1.438 57.423 56.100 -0.191 0.000 0.963 179 R CB -0.302 29.892 30.300 -0.176 0.000 0.858 179 R HN 0.629 nan 8.270 nan 0.000 0.435 180 Q N 0.717 120.459 119.800 -0.097 0.000 2.124 180 Q HA -0.165 4.174 4.340 -0.002 0.000 0.202 180 Q C 1.369 177.338 176.000 -0.052 0.000 0.977 180 Q CA 1.339 57.104 55.803 -0.064 0.000 0.850 180 Q CB -0.139 28.567 28.738 -0.053 0.000 0.901 180 Q HN 0.515 nan 8.270 nan 0.000 0.429 181 E N -0.031 120.136 120.200 -0.055 0.000 2.511 181 E HA 0.091 4.440 4.350 -0.002 0.000 0.196 181 E C 0.546 177.130 176.600 -0.027 0.000 1.066 181 E CA 0.288 56.668 56.400 -0.033 0.000 0.871 181 E CB 0.028 29.715 29.700 -0.022 0.000 0.863 181 E HN 0.553 nan 8.360 nan 0.000 0.520 182 G N 0.927 109.702 108.800 -0.042 0.000 2.137 182 G HA2 -0.299 3.660 3.960 -0.002 0.000 0.237 182 G HA3 -0.299 3.660 3.960 -0.002 0.000 0.237 182 G C 0.147 175.040 174.900 -0.012 0.000 1.002 182 G CA -0.117 44.966 45.100 -0.028 0.000 0.702 182 G HN 0.323 nan 8.290 nan 0.000 0.515 183 c N 1.921 120.508 118.600 -0.022 0.000 2.416 183 c HA 0.446 5.015 4.570 -0.002 0.000 0.355 183 c C 1.046 175.128 174.090 -0.014 0.000 1.211 183 c CA -0.469 55.882 56.329 0.035 0.000 1.699 183 c CB -0.455 42.139 42.510 0.139 0.000 2.310 183 c HN 0.574 nan 8.230 nan 0.000 0.539 184 Q N 3.022 122.842 119.800 0.034 0.000 2.327 184 Q HA 0.177 4.516 4.340 -0.002 0.000 0.254 184 Q C 0.428 176.458 176.000 0.051 0.000 0.952 184 Q CA 0.047 55.860 55.803 0.016 0.000 0.884 184 Q CB 1.000 29.761 28.738 0.039 0.000 1.224 184 Q HN 0.724 nan 8.270 nan 0.000 0.422 185 D N 1.782 122.188 120.400 0.009 0.000 2.378 185 D HA -0.057 4.582 4.640 -0.002 0.000 0.238 185 D C 0.730 177.074 176.300 0.074 0.000 1.180 185 D CA -0.028 53.999 54.000 0.045 0.000 0.895 185 D CB 1.092 41.893 40.800 0.002 0.000 1.192 185 D HN 0.498 nan 8.370 nan 0.000 0.438 186 I N 0.886 121.503 120.570 0.079 0.000 2.286 186 I HA -0.255 3.914 4.170 -0.002 0.000 0.248 186 I C 2.712 178.919 176.117 0.149 0.000 1.115 186 I CA 1.424 62.792 61.300 0.113 0.000 1.392 186 I CB -0.359 37.679 38.000 0.063 0.000 1.065 186 I HN 0.555 nan 8.210 nan 0.000 0.418 187 A N 0.493 123.369 122.820 0.092 0.000 1.902 187 A HA -0.211 4.108 4.320 -0.002 0.000 0.217 187 A C 2.398 179.990 177.584 0.014 0.000 1.181 187 A CA 2.482 54.556 52.037 0.063 0.000 0.623 187 A CB -1.093 17.956 19.000 0.082 0.000 0.818 187 A HN 0.378 nan 8.150 nan 0.000 0.443 188 T N 0.149 114.718 114.554 0.025 0.000 2.708 188 T HA -0.187 4.162 4.350 -0.002 0.000 0.266 188 T C 2.052 176.771 174.700 0.031 0.000 1.037 188 T CA 1.717 63.825 62.100 0.014 0.000 1.146 188 T CB -0.311 68.566 68.868 0.014 0.000 0.865 188 T HN 0.622 nan 8.240 nan 0.000 0.435 189 Q N 0.267 120.113 119.800 0.078 0.000 2.135 189 Q HA -0.091 4.248 4.340 -0.002 0.000 0.204 189 Q C 2.384 178.422 176.000 0.064 0.000 0.981 189 Q CA 1.052 56.930 55.803 0.124 0.000 0.856 189 Q CB -0.452 28.402 28.738 0.193 0.000 0.902 189 Q HN 0.354 nan 8.270 nan 0.000 0.425 190 L N 1.307 122.487 121.223 -0.072 0.000 2.043 190 L HA -0.187 4.152 4.340 -0.002 0.000 0.212 190 L C 2.057 178.739 176.870 -0.313 0.000 1.075 190 L CA 1.750 56.237 54.840 -0.590 0.000 0.752 190 L CB -0.327 41.444 42.059 -0.479 0.000 0.891 190 L HN 0.367 nan 8.230 nan 0.000 0.432 191 I N -3.722 116.787 120.570 -0.102 0.000 3.603 191 I HA 0.108 4.277 4.170 -0.002 0.000 0.297 191 I C 1.962 178.161 176.117 0.136 0.000 1.269 191 I CA 0.883 62.251 61.300 0.112 0.000 1.361 191 I CB -0.248 37.842 38.000 0.150 0.000 1.063 191 I HN 0.305 nan 8.210 nan 0.000 0.448 192 S N -0.213 115.524 115.700 0.062 0.000 2.564 192 S HA 0.150 4.619 4.470 -0.002 0.000 0.231 192 S C 1.464 176.103 174.600 0.065 0.000 1.067 192 S CA 0.039 58.276 58.200 0.062 0.000 0.908 192 S CB -0.759 62.469 63.200 0.047 0.000 0.809 192 S HN 0.507 nan 8.310 nan 0.000 0.491 193 N N 1.216 119.961 118.700 0.076 0.000 2.216 193 N HA 0.152 4.891 4.740 -0.002 0.000 0.183 193 N C 0.598 176.160 175.510 0.086 0.000 1.017 193 N CA 1.357 54.466 53.050 0.099 0.000 0.861 193 N CB -0.051 38.520 38.487 0.139 0.000 0.986 193 N HN 0.635 nan 8.380 nan 0.000 0.428 194 M N -1.527 118.119 119.600 0.078 0.000 2.682 194 M HA 0.325 4.804 4.480 -0.002 0.000 0.272 194 M C -2.134 174.222 176.300 0.094 0.000 1.232 194 M CA -0.957 54.388 55.300 0.075 0.000 0.849 194 M CB 2.101 34.743 32.600 0.071 0.000 1.695 194 M HN -0.331 nan 8.290 nan 0.000 0.481 195 D N 1.472 121.932 120.400 0.099 0.000 2.312 195 D HA 0.594 5.233 4.640 -0.002 0.000 0.252 195 D C -1.378 175.017 176.300 0.159 0.000 1.150 195 D CA 0.110 54.201 54.000 0.151 0.000 0.870 195 D CB 0.648 41.533 40.800 0.143 0.000 1.153 195 D HN 0.600 nan 8.370 nan 0.000 0.457 196 I N 3.291 124.002 120.570 0.235 0.000 2.447 196 I HA 0.194 4.363 4.170 -0.002 0.000 0.287 196 I C 0.205 176.437 176.117 0.192 0.000 1.023 196 I CA -0.611 60.792 61.300 0.171 0.000 1.083 196 I CB 2.061 40.129 38.000 0.113 0.000 1.245 196 I HN 0.362 nan 8.210 nan 0.000 0.434 197 D N 3.605 124.009 120.400 0.005 0.000 2.194 197 D HA 0.021 4.659 4.640 -0.002 0.000 0.204 197 D C -0.025 176.276 176.300 0.002 0.000 0.964 197 D CA 1.253 55.106 54.000 -0.244 0.000 0.846 197 D CB 0.411 41.062 40.800 -0.248 0.000 0.962 197 D HN 0.137 nan 8.370 nan 0.000 0.490 198 V N 1.213 121.173 119.914 0.077 0.000 2.569 198 V HA 0.383 4.502 4.120 -0.002 0.000 0.301 198 V C -0.894 175.251 176.094 0.084 0.000 1.044 198 V CA -0.674 61.682 62.300 0.093 0.000 0.874 198 V CB 2.309 34.168 31.823 0.060 0.000 1.002 198 V HN -0.025 nan 8.190 nan 0.000 0.424 199 I N 6.179 126.770 120.570 0.034 0.000 2.468 199 I HA 0.537 4.706 4.170 -0.002 0.000 0.284 199 I C -1.054 175.072 176.117 0.016 0.000 1.038 199 I CA -0.241 61.052 61.300 -0.012 0.000 1.083 199 I CB 1.680 39.564 38.000 -0.193 0.000 1.223 199 I HN 0.345 nan 8.210 nan 0.000 0.443 200 L N 6.183 127.474 121.223 0.114 0.000 2.438 200 L HA 0.927 5.266 4.340 -0.002 0.000 0.270 200 L C 0.231 177.251 176.870 0.251 0.000 0.972 200 L CA -0.313 54.652 54.840 0.209 0.000 0.831 200 L CB 1.943 44.175 42.059 0.288 0.000 1.273 200 L HN 0.814 nan 8.230 nan 0.000 0.405 201 G N 1.640 110.606 108.800 0.277 0.000 2.455 201 G HA2 0.397 4.356 3.960 -0.002 0.000 0.223 201 G HA3 0.397 4.356 3.960 -0.002 0.000 0.223 201 G C -0.808 174.238 174.900 0.243 0.000 1.226 201 G CA 0.003 45.277 45.100 0.289 0.000 0.948 201 G HN 0.774 nan 8.290 nan 0.000 0.478 202 G N -1.924 106.989 108.800 0.188 0.000 2.568 202 G HA2 0.629 4.588 3.960 -0.002 0.000 0.293 202 G HA3 0.629 4.588 3.960 -0.002 0.000 0.293 202 G C 1.001 175.982 174.900 0.136 0.000 1.347 202 G CA 0.610 45.803 45.100 0.155 0.000 1.039 202 G HN 2.358 nan 8.290 nan 0.000 0.523 203 G N -1.407 107.462 108.800 0.116 0.000 2.141 203 G HA2 -0.204 3.755 3.960 -0.002 0.000 0.195 203 G HA3 -0.204 3.755 3.960 -0.002 0.000 0.195 203 G C 1.106 176.053 174.900 0.078 0.000 1.012 203 G CA 0.589 45.774 45.100 0.141 0.000 0.696 203 G HN 0.643 nan 8.290 nan 0.000 0.508 204 R N 0.549 121.092 120.500 0.072 0.000 2.103 204 R HA -0.149 4.190 4.340 -0.002 0.000 0.242 204 R C 2.822 179.202 176.300 0.133 0.000 1.142 204 R CA 1.962 58.166 56.100 0.173 0.000 0.960 204 R CB -0.281 30.146 30.300 0.213 0.000 0.858 204 R HN 0.701 nan 8.270 nan 0.000 0.439 205 K N -0.243 120.084 120.400 -0.121 0.000 2.147 205 K HA -0.167 4.152 4.320 -0.002 0.000 0.205 205 K C 1.445 177.968 176.600 -0.129 0.000 1.049 205 K CA 1.603 57.795 56.287 -0.158 0.000 0.936 205 K CB -0.397 31.890 32.500 -0.356 0.000 0.722 205 K HN 0.316 nan 8.250 nan 0.000 0.446 206 Y N 0.644 120.986 120.300 0.069 0.000 2.639 206 Y HA 0.048 4.597 4.550 -0.002 0.000 0.297 206 Y C 1.935 177.799 175.900 -0.060 0.000 1.151 206 Y CA -0.039 58.081 58.100 0.034 0.000 1.335 206 Y CB -0.004 38.494 38.460 0.064 0.000 0.994 206 Y HN 0.030 nan 8.280 nan 0.000 0.548 207 M N -1.123 118.425 119.600 -0.087 0.000 2.441 207 M HA 0.181 4.660 4.480 -0.002 0.000 0.244 207 M C -0.872 174.983 176.300 -0.742 0.000 1.122 207 M CA 0.439 55.455 55.300 -0.473 0.000 1.041 207 M CB -0.450 31.666 32.600 -0.807 0.000 1.438 207 M HN -0.001 nan 8.290 nan 0.000 0.484 208 F N 0.744 120.678 119.950 -0.026 0.000 2.588 208 F HA 0.478 5.004 4.527 -0.002 0.000 0.314 208 F C 0.638 176.421 175.800 -0.028 0.000 1.069 208 F CA -1.575 56.398 58.000 -0.045 0.000 0.931 208 F CB 0.973 39.931 39.000 -0.070 0.000 1.260 208 F HN -0.012 nan 8.300 nan 0.000 0.465 209 R N 1.599 122.199 120.500 0.168 0.000 2.643 209 R HA 0.353 4.692 4.340 -0.002 0.000 0.270 209 R C -0.031 176.305 176.300 0.061 0.000 1.061 209 R CA -0.608 55.541 56.100 0.080 0.000 1.107 209 R CB 0.508 30.838 30.300 0.050 0.000 0.999 209 R HN 0.819 nan 8.270 nan 0.000 0.460 210 M N 2.540 122.162 119.600 0.035 0.000 2.255 210 M HA -0.052 4.427 4.480 -0.002 0.000 0.356 210 M C 0.862 177.150 176.300 -0.018 0.000 1.338 210 M CA 2.547 57.853 55.300 0.011 0.000 0.962 210 M CB 0.192 32.797 32.600 0.008 0.000 1.877 210 M HN 1.089 nan 8.290 nan 0.000 0.463 211 G N 2.529 111.300 108.800 -0.049 0.000 2.213 211 G HA2 -0.205 3.754 3.960 -0.002 0.000 0.236 211 G HA3 -0.205 3.754 3.960 -0.002 0.000 0.236 211 G C 0.107 174.943 174.900 -0.107 0.000 0.991 211 G CA 0.194 45.236 45.100 -0.097 0.000 0.629 211 G HN 0.701 nan 8.290 nan 0.000 0.517 212 T N 4.549 119.059 114.554 -0.073 0.000 2.752 212 T HA 0.500 4.849 4.350 -0.002 0.000 0.295 212 T C -2.048 172.559 174.700 -0.155 0.000 0.923 212 T CA -0.480 61.552 62.100 -0.113 0.000 1.112 212 T CB 1.722 70.535 68.868 -0.091 0.000 0.884 212 T HN 0.229 nan 8.240 nan 0.000 0.525 213 P HA 0.119 nan 4.420 nan 0.000 0.268 213 P C -0.173 176.992 177.300 -0.225 0.000 1.204 213 P CA -0.334 62.675 63.100 -0.152 0.000 0.768 213 P CB 0.413 32.036 31.700 -0.129 0.000 0.842 214 D N 4.280 124.586 120.400 -0.157 0.000 2.455 214 D HA 0.006 4.645 4.640 -0.002 0.000 0.241 214 D C -0.907 175.199 176.300 -0.324 0.000 1.138 214 D CA -1.357 52.523 54.000 -0.200 0.000 0.877 214 D CB 0.552 41.346 40.800 -0.009 0.000 1.187 214 D HN 0.233 nan 8.370 nan 0.000 0.451 215 P HA -0.157 nan 4.420 nan 0.000 0.220 215 P C 0.760 177.571 177.300 -0.814 0.000 1.148 215 P CA 1.100 63.680 63.100 -0.866 0.000 0.803 215 P CB 0.286 30.965 31.700 -1.701 0.000 0.782 216 E N -1.483 118.331 120.200 -0.645 0.000 2.276 216 E HA -0.031 4.318 4.350 -0.002 0.000 0.193 216 E C 0.040 176.222 176.600 -0.697 0.000 0.983 216 E CA 0.268 56.314 56.400 -0.590 0.000 0.861 216 E CB 0.246 29.612 29.700 -0.556 0.000 0.817 216 E HN 0.237 nan 8.360 nan 0.000 0.485 217 Y N -0.318 119.923 120.300 -0.098 0.000 2.473 217 Y HA 0.272 4.821 4.550 -0.002 0.000 0.345 217 Y C -2.054 173.819 175.900 -0.045 0.000 0.932 217 Y CA -1.845 56.227 58.100 -0.047 0.000 1.124 217 Y CB 1.163 39.607 38.460 -0.028 0.000 1.162 217 Y HN 0.093 nan 8.280 nan 0.000 0.629 218 P HA -0.118 nan 4.420 nan 0.000 0.230 218 P C 0.509 177.875 177.300 0.110 0.000 1.158 218 P CA 1.395 64.504 63.100 0.016 0.000 0.769 218 P CB 0.398 32.071 31.700 -0.044 0.000 0.807 219 D N -1.516 118.948 120.400 0.107 0.000 2.363 219 D HA 0.018 4.657 4.640 -0.002 0.000 0.214 219 D C -0.179 176.135 176.300 0.024 0.000 1.093 219 D CA -0.021 54.030 54.000 0.085 0.000 0.837 219 D CB -0.395 40.423 40.800 0.031 0.000 0.948 219 D HN 0.012 nan 8.370 nan 0.000 0.507 220 D N 0.243 120.703 120.400 0.100 0.000 2.464 220 D HA 0.041 4.680 4.640 -0.002 0.000 0.243 220 D C 0.334 176.727 176.300 0.155 0.000 1.104 220 D CA -0.738 53.285 54.000 0.038 0.000 0.883 220 D CB 0.336 41.146 40.800 0.017 0.000 1.050 220 D HN -0.197 nan 8.370 nan 0.000 0.524 221 Y N 1.512 121.804 120.300 -0.014 0.000 2.333 221 Y HA -0.158 4.391 4.550 -0.002 0.000 0.290 221 Y C 2.554 178.438 175.900 -0.026 0.000 1.144 221 Y CA 1.012 59.100 58.100 -0.019 0.000 1.228 221 Y CB -1.066 37.385 38.460 -0.015 0.000 0.985 221 Y HN 0.442 nan 8.280 nan 0.000 0.542 222 S N -0.527 115.241 115.700 0.114 0.000 2.469 222 S HA -0.153 4.316 4.470 -0.002 0.000 0.238 222 S C 1.409 176.007 174.600 -0.004 0.000 0.998 222 S CA 0.897 59.120 58.200 0.038 0.000 0.957 222 S CB -0.198 63.001 63.200 -0.001 0.000 0.764 222 S HN 0.375 nan 8.310 nan 0.000 0.514 223 Q N 1.134 120.931 119.800 -0.006 0.000 2.360 223 Q HA 0.356 4.695 4.340 -0.002 0.000 0.202 223 Q C 1.098 177.086 176.000 -0.020 0.000 0.915 223 Q CA 0.435 56.214 55.803 -0.040 0.000 0.943 223 Q CB -0.167 28.543 28.738 -0.047 0.000 1.064 223 Q HN 0.636 nan 8.270 nan 0.000 0.511 224 G N 0.025 108.824 108.800 -0.003 0.000 2.588 224 G HA2 0.398 4.357 3.960 -0.002 0.000 0.278 224 G HA3 0.398 4.357 3.960 -0.002 0.000 0.278 224 G C 0.192 175.081 174.900 -0.018 0.000 1.307 224 G CA -0.075 45.010 45.100 -0.025 0.000 1.016 224 G HN 0.199 nan 8.290 nan 0.000 0.503 225 G N -1.833 106.971 108.800 0.006 0.000 2.559 225 G HA2 0.360 4.318 3.960 -0.002 0.000 0.235 225 G HA3 0.360 4.318 3.960 -0.002 0.000 0.235 225 G C 1.032 175.961 174.900 0.048 0.000 1.266 225 G CA 0.682 45.830 45.100 0.079 0.000 0.847 225 G HN 1.036 nan 8.290 nan 0.000 0.583 226 T N -1.491 113.105 114.554 0.071 0.000 2.985 226 T HA 0.219 4.568 4.350 -0.002 0.000 0.254 226 T C 0.998 175.751 174.700 0.089 0.000 1.021 226 T CA -0.344 61.808 62.100 0.087 0.000 0.957 226 T CB 0.228 69.190 68.868 0.157 0.000 1.047 226 T HN 0.436 nan 8.240 nan 0.000 0.511 227 R N 0.688 121.236 120.500 0.080 0.000 2.543 227 R HA 0.373 4.712 4.340 -0.002 0.000 0.277 227 R C 0.210 176.529 176.300 0.031 0.000 1.074 227 R CA -0.536 55.598 56.100 0.056 0.000 1.076 227 R CB 0.692 31.015 30.300 0.038 0.000 0.993 227 R HN 0.073 nan 8.270 nan 0.000 0.459 228 L N 1.947 123.179 121.223 0.016 0.000 2.513 228 L HA -0.007 4.332 4.340 -0.002 0.000 0.222 228 L C 1.168 178.034 176.870 -0.007 0.000 1.096 228 L CA 1.268 56.109 54.840 0.002 0.000 0.857 228 L CB -0.341 41.713 42.059 -0.008 0.000 1.026 228 L HN 0.653 nan 8.230 nan 0.000 0.469 229 D N -1.688 118.707 120.400 -0.009 0.000 2.328 229 D HA 0.147 4.786 4.640 -0.002 0.000 0.221 229 D C 1.570 177.864 176.300 -0.010 0.000 1.072 229 D CA 0.603 54.594 54.000 -0.015 0.000 0.850 229 D CB -0.075 40.712 40.800 -0.022 0.000 0.922 229 D HN 0.171 nan 8.370 nan 0.000 0.516 230 G N 0.310 109.108 108.800 -0.002 0.000 2.189 230 G HA2 -0.349 3.610 3.960 -0.002 0.000 0.267 230 G HA3 -0.349 3.610 3.960 -0.002 0.000 0.267 230 G C 0.181 175.083 174.900 0.003 0.000 0.975 230 G CA 0.391 45.492 45.100 0.002 0.000 0.644 230 G HN 0.474 nan 8.290 nan 0.000 0.537 231 K N 0.310 120.706 120.400 -0.007 0.000 2.218 231 K HA 0.331 4.650 4.320 -0.002 0.000 0.276 231 K C -0.184 176.395 176.600 -0.036 0.000 1.022 231 K CA -0.650 55.625 56.287 -0.021 0.000 0.946 231 K CB 0.655 33.136 32.500 -0.033 0.000 1.000 231 K HN 0.106 nan 8.250 nan 0.000 0.468 232 N N 4.011 122.686 118.700 -0.042 0.000 2.609 232 N HA 0.104 4.843 4.740 -0.002 0.000 0.234 232 N C 0.521 175.925 175.510 -0.177 0.000 1.001 232 N CA -0.107 52.885 53.050 -0.096 0.000 0.926 232 N CB 0.463 38.968 38.487 0.030 0.000 1.130 232 N HN 0.558 nan 8.380 nan 0.000 0.510 233 L N 2.158 123.207 121.223 -0.290 0.000 2.201 233 L HA -0.091 4.248 4.340 -0.002 0.000 0.212 233 L C 1.918 178.667 176.870 -0.201 0.000 1.105 233 L CA 0.615 55.329 54.840 -0.210 0.000 0.775 233 L CB -0.078 41.855 42.059 -0.212 0.000 0.913 233 L HN 0.316 nan 8.230 nan 0.000 0.440 234 V N -0.770 118.907 119.914 -0.394 0.000 2.307 234 V HA -0.248 3.871 4.120 -0.002 0.000 0.245 234 V C 2.550 178.611 176.094 -0.054 0.000 1.045 234 V CA 1.434 63.541 62.300 -0.321 0.000 1.024 234 V CB -0.390 31.032 31.823 -0.668 0.000 0.651 234 V HN 0.401 nan 8.190 nan 0.000 0.449 235 Q N -0.013 119.754 119.800 -0.055 0.000 2.124 235 Q HA -0.189 4.150 4.340 -0.002 0.000 0.202 235 Q C 2.220 178.243 176.000 0.037 0.000 0.977 235 Q CA 1.600 57.417 55.803 0.023 0.000 0.850 235 Q CB -0.366 28.389 28.738 0.028 0.000 0.901 235 Q HN 0.705 nan 8.270 nan 0.000 0.429 236 E N -1.123 119.091 120.200 0.023 0.000 2.077 236 E HA -0.199 4.150 4.350 -0.002 0.000 0.193 236 E C 1.686 178.330 176.600 0.074 0.000 0.989 236 E CA 0.870 57.288 56.400 0.030 0.000 0.800 236 E CB -0.272 29.437 29.700 0.016 0.000 0.746 236 E HN 0.384 nan 8.360 nan 0.000 0.452 237 W N 1.547 122.798 121.300 -0.082 0.000 2.355 237 W HA -0.162 4.497 4.660 -0.002 0.000 0.309 237 W C 1.836 178.330 176.519 -0.042 0.000 1.206 237 W CA 1.336 58.645 57.345 -0.061 0.000 1.284 237 W CB -0.294 29.126 29.460 -0.067 0.000 1.145 237 W HN -0.036 nan 8.180 nan 0.000 0.502 238 L N 0.373 121.697 121.223 0.170 0.000 2.079 238 L HA -0.223 4.116 4.340 -0.002 0.000 0.210 238 L C 2.613 179.413 176.870 -0.116 0.000 1.081 238 L CA 1.428 56.273 54.840 0.008 0.000 0.752 238 L CB -1.284 40.857 42.059 0.137 0.000 0.896 238 L HN 0.111 nan 8.230 nan 0.000 0.433 239 A N -0.467 122.311 122.820 -0.070 0.000 2.015 239 A HA -0.191 4.128 4.320 -0.002 0.000 0.219 239 A C 2.271 179.777 177.584 -0.130 0.000 1.163 239 A CA 1.323 53.314 52.037 -0.076 0.000 0.646 239 A CB -0.268 18.708 19.000 -0.039 0.000 0.806 239 A HN 0.260 nan 8.150 nan 0.000 0.448 240 K N -0.565 119.718 120.400 -0.194 0.000 2.432 240 K HA 0.008 4.327 4.320 -0.002 0.000 0.196 240 K C -0.253 176.166 176.600 -0.303 0.000 1.038 240 K CA 0.445 56.596 56.287 -0.226 0.000 0.986 240 K CB 0.094 32.451 32.500 -0.238 0.000 0.782 240 K HN 0.560 nan 8.250 nan 0.000 0.485 241 R N 0.246 120.518 120.500 -0.380 0.000 2.515 241 R HA 0.222 4.561 4.340 -0.002 0.000 0.291 241 R C -1.187 174.920 176.300 -0.323 0.000 1.046 241 R CA -0.708 55.116 56.100 -0.460 0.000 0.914 241 R CB 1.410 31.205 30.300 -0.841 0.000 1.191 241 R HN -0.060 nan 8.270 nan 0.000 0.435 242 Q N 0.907 120.569 119.800 -0.230 0.000 2.332 242 Q HA 0.262 4.601 4.340 -0.002 0.000 0.263 242 Q C 0.715 176.642 176.000 -0.122 0.000 0.979 242 Q CA 1.375 57.097 55.803 -0.136 0.000 0.885 242 Q CB 0.963 29.646 28.738 -0.092 0.000 1.218 242 Q HN 0.961 nan 8.270 nan 0.000 0.405 243 G N 1.769 110.532 108.800 -0.061 0.000 2.141 243 G HA2 -0.264 3.695 3.960 -0.002 0.000 0.242 243 G HA3 -0.264 3.695 3.960 -0.002 0.000 0.242 243 G C -0.021 174.890 174.900 0.019 0.000 0.982 243 G CA -0.010 45.086 45.100 -0.007 0.000 0.662 243 G HN 0.833 nan 8.290 nan 0.000 0.527 244 A N -0.439 122.355 122.820 -0.042 0.000 2.327 244 A HA 0.885 5.204 4.320 -0.002 0.000 0.283 244 A C 0.379 178.057 177.584 0.156 0.000 1.127 244 A CA 0.370 52.413 52.037 0.010 0.000 0.810 244 A CB 0.796 19.645 19.000 -0.252 0.000 1.066 244 A HN 0.947 nan 8.150 nan 0.000 0.492 245 R N 0.693 121.372 120.500 0.299 0.000 2.621 245 R HA 0.501 4.840 4.340 -0.002 0.000 0.284 245 R C -1.943 174.599 176.300 0.403 0.000 0.998 245 R CA -0.497 55.775 56.100 0.286 0.000 0.895 245 R CB 1.195 31.605 30.300 0.184 0.000 1.195 245 R HN 0.761 nan 8.270 nan 0.000 0.450 246 Y N 5.075 125.507 120.300 0.219 0.000 2.341 246 Y HA 0.599 5.148 4.550 -0.002 0.000 0.337 246 Y C -1.101 174.874 175.900 0.125 0.000 1.014 246 Y CA -0.608 57.591 58.100 0.165 0.000 1.111 246 Y CB 1.411 39.987 38.460 0.193 0.000 1.194 246 Y HN 0.429 nan 8.280 nan 0.000 0.462 247 V N 4.277 123.840 119.914 -0.585 0.000 2.962 247 V HA 0.508 4.627 4.120 -0.002 0.000 0.313 247 V C -0.783 174.844 176.094 -0.779 0.000 1.099 247 V CA -0.799 61.168 62.300 -0.555 0.000 0.971 247 V CB 2.061 33.752 31.823 -0.221 0.000 1.028 247 V HN 1.055 nan 8.190 nan 0.000 0.430 248 W N 2.715 123.699 121.300 -0.527 0.000 2.534 248 W HA 0.433 5.092 4.660 -0.001 0.000 0.339 248 W C -0.301 176.243 176.519 0.042 0.000 0.961 248 W CA 0.271 57.389 57.345 -0.380 0.000 1.545 248 W CB -0.576 28.735 29.460 -0.247 0.000 1.104 248 W HN 0.879 nan 8.180 nan 0.000 0.538 249 N N -0.074 118.460 118.700 -0.278 0.000 2.647 249 N HA 0.278 5.017 4.740 -0.002 0.000 0.266 249 N C 0.488 175.976 175.510 -0.035 0.000 1.373 249 N CA -0.803 52.167 53.050 -0.132 0.000 0.807 249 N CB 1.285 39.384 38.487 -0.647 0.000 1.513 249 N HN -0.169 nan 8.380 nan 0.000 0.505 250 R N -0.828 119.589 120.500 -0.137 0.000 2.075 250 R HA -0.112 4.227 4.340 -0.002 0.000 0.232 250 R C 1.081 177.298 176.300 -0.139 0.000 1.126 250 R CA 2.463 58.447 56.100 -0.193 0.000 0.963 250 R CB -0.666 29.515 30.300 -0.199 0.000 0.858 250 R HN 0.863 nan 8.270 nan 0.000 0.435 251 T N -0.911 113.551 114.554 -0.152 0.000 2.821 251 T HA -0.039 4.310 4.350 -0.002 0.000 0.267 251 T C 1.561 176.191 174.700 -0.116 0.000 1.046 251 T CA 0.853 62.878 62.100 -0.125 0.000 1.139 251 T CB -0.169 68.625 68.868 -0.124 0.000 0.871 251 T HN 0.198 nan 8.240 nan 0.000 0.454 252 E N 1.166 121.270 120.200 -0.161 0.000 2.106 252 E HA -0.014 4.335 4.350 -0.002 0.000 0.192 252 E C 2.168 178.734 176.600 -0.057 0.000 0.984 252 E CA 0.602 56.923 56.400 -0.132 0.000 0.806 252 E CB -0.520 29.045 29.700 -0.225 0.000 0.750 252 E HN 0.426 nan 8.360 nan 0.000 0.458 253 L N 1.026 122.241 121.223 -0.013 0.000 2.017 253 L HA -0.182 4.157 4.340 -0.002 0.000 0.208 253 L C 2.295 179.169 176.870 0.006 0.000 1.073 253 L CA 1.828 56.701 54.840 0.054 0.000 0.745 253 L CB -0.608 41.516 42.059 0.108 0.000 0.894 253 L HN 0.076 nan 8.230 nan 0.000 0.432 254 M N -1.523 118.057 119.600 -0.032 0.000 2.117 254 M HA -0.216 4.263 4.480 -0.002 0.000 0.262 254 M C 2.235 178.522 176.300 -0.021 0.000 1.065 254 M CA 1.840 57.120 55.300 -0.033 0.000 1.114 254 M CB -0.950 31.621 32.600 -0.048 0.000 1.361 254 M HN 0.288 nan 8.290 nan 0.000 0.408 255 Q N 1.083 120.868 119.800 -0.026 0.000 2.030 255 Q HA -0.134 4.205 4.340 -0.002 0.000 0.204 255 Q C 2.524 178.524 176.000 -0.000 0.000 0.986 255 Q CA 1.835 57.627 55.803 -0.017 0.000 0.843 255 Q CB -0.441 28.282 28.738 -0.026 0.000 0.904 255 Q HN 0.672 nan 8.270 nan 0.000 0.420 256 A N 1.095 123.920 122.820 0.009 0.000 1.940 256 A HA -0.222 4.097 4.320 -0.002 0.000 0.219 256 A C 2.238 179.842 177.584 0.032 0.000 1.176 256 A CA 1.895 53.951 52.037 0.031 0.000 0.631 256 A CB -0.729 18.300 19.000 0.048 0.000 0.814 256 A HN 0.482 nan 8.150 nan 0.000 0.446 257 S N -0.567 115.146 115.700 0.022 0.000 2.447 257 S HA 0.051 4.520 4.470 -0.002 0.000 0.233 257 S C 1.461 176.065 174.600 0.007 0.000 1.006 257 S CA 1.206 59.416 58.200 0.016 0.000 0.957 257 S CB -0.406 62.798 63.200 0.006 0.000 0.773 257 S HN 0.439 nan 8.310 nan 0.000 0.507 258 L N 0.920 122.146 121.223 0.005 0.000 2.607 258 L HA 0.332 4.671 4.340 -0.002 0.000 0.228 258 L C 0.279 177.154 176.870 0.009 0.000 1.123 258 L CA -0.068 54.773 54.840 0.003 0.000 0.890 258 L CB 0.023 42.081 42.059 -0.003 0.000 1.103 258 L HN 0.219 nan 8.230 nan 0.000 0.468 259 D N 1.402 121.811 120.400 0.016 0.000 2.313 259 D HA 0.130 4.769 4.640 -0.002 0.000 0.239 259 D C -1.473 174.842 176.300 0.025 0.000 1.142 259 D CA -2.100 51.912 54.000 0.020 0.000 0.847 259 D CB 1.773 42.588 40.800 0.025 0.000 1.082 259 D HN -0.080 nan 8.370 nan 0.000 0.480 260 P HA -0.116 nan 4.420 nan 0.000 0.223 260 P C 1.011 178.329 177.300 0.029 0.000 1.151 260 P CA 0.627 63.741 63.100 0.023 0.000 0.787 260 P CB 0.198 31.909 31.700 0.018 0.000 0.788 261 S N -1.198 114.520 115.700 0.030 0.000 2.522 261 S HA 0.035 4.504 4.470 -0.002 0.000 0.227 261 S C 0.921 175.549 174.600 0.046 0.000 0.986 261 S CA -0.132 58.087 58.200 0.032 0.000 0.929 261 S CB -1.045 62.170 63.200 0.026 0.000 0.769 261 S HN -0.096 nan 8.310 nan 0.000 0.529 262 V N 3.710 123.657 119.914 0.055 0.000 2.405 262 V HA 0.256 4.375 4.120 -0.002 0.000 0.264 262 V C 1.551 177.703 176.094 0.097 0.000 1.048 262 V CA 0.465 62.814 62.300 0.081 0.000 0.966 262 V CB 0.474 32.346 31.823 0.082 0.000 1.015 262 V HN 0.706 nan 8.190 nan 0.000 0.477 263 T N 0.414 115.051 114.554 0.139 0.000 3.015 263 T HA 0.189 4.538 4.350 -0.002 0.000 0.250 263 T C 0.565 175.418 174.700 0.255 0.000 1.057 263 T CA 0.333 62.550 62.100 0.194 0.000 1.066 263 T CB 0.082 69.096 68.868 0.243 0.000 0.959 263 T HN 0.634 nan 8.240 nan 0.000 0.488 264 H N -0.028 119.083 119.070 0.068 0.000 2.759 264 H HA 0.639 5.193 4.556 -0.002 0.000 0.354 264 H C -1.873 173.652 175.328 0.328 0.000 1.074 264 H CA -0.979 55.166 56.048 0.161 0.000 1.226 264 H CB 2.421 32.153 29.762 -0.049 0.000 1.648 264 H HN 0.097 nan 8.280 nan 0.000 0.529 265 L N 4.100 125.611 121.223 0.480 0.000 2.438 265 L HA 0.429 4.768 4.340 -0.002 0.000 0.270 265 L C -1.219 175.798 176.870 0.244 0.000 0.972 265 L CA -0.500 54.555 54.840 0.358 0.000 0.831 265 L CB 1.908 44.080 42.059 0.188 0.000 1.273 265 L HN 0.676 nan 8.230 nan 0.000 0.405 266 M N 4.415 124.091 119.600 0.128 0.000 2.125 266 M HA 0.738 5.217 4.480 -0.002 0.000 0.321 266 M C -0.763 175.486 176.300 -0.085 0.000 0.983 266 M CA -0.377 54.826 55.300 -0.162 0.000 0.934 266 M CB 1.406 33.661 32.600 -0.573 0.000 1.542 266 M HN 0.796 nan 8.290 nan 0.000 0.424 267 G N 5.652 114.332 108.800 -0.199 0.000 2.605 267 G HA2 0.609 4.568 3.960 -0.002 0.000 0.304 267 G HA3 0.609 4.568 3.960 -0.002 0.000 0.304 267 G C -1.815 172.522 174.900 -0.940 0.000 1.333 267 G CA -0.356 44.386 45.100 -0.596 0.000 0.973 267 G HN 0.520 nan 8.290 nan 0.000 0.507 268 L N 2.907 123.596 121.223 -0.891 0.000 2.345 268 L HA 0.519 4.858 4.340 -0.002 0.000 0.274 268 L C -0.000 176.622 176.870 -0.413 0.000 0.999 268 L CA -0.980 53.594 54.840 -0.443 0.000 0.849 268 L CB 1.090 43.165 42.059 0.026 0.000 1.220 268 L HN 0.621 nan 8.230 nan 0.000 0.422 269 F N 0.272 120.310 119.950 0.147 0.000 2.731 269 F HA 0.300 4.826 4.527 -0.002 0.000 0.298 269 F C 0.984 176.897 175.800 0.188 0.000 1.106 269 F CA 0.028 58.120 58.000 0.153 0.000 1.329 269 F CB 0.813 39.867 39.000 0.089 0.000 1.100 269 F HN 0.350 nan 8.300 nan 0.000 0.592 270 E N -0.757 119.614 120.200 0.285 0.000 2.429 270 E HA 0.255 4.604 4.350 -0.002 0.000 0.276 270 E C -2.014 174.680 176.600 0.157 0.000 0.953 270 E CA -1.836 54.718 56.400 0.258 0.000 0.787 270 E CB 1.442 31.268 29.700 0.210 0.000 1.307 270 E HN -0.270 nan 8.360 nan 0.000 0.458 271 P HA -0.073 nan 4.420 nan 0.000 0.215 271 P C 0.550 177.785 177.300 -0.108 0.000 1.157 271 P CA 1.499 64.594 63.100 -0.009 0.000 0.863 271 P CB 0.420 32.094 31.700 -0.043 0.000 0.787 272 G N -1.340 107.421 108.800 -0.065 0.000 3.410 272 G HA2 0.172 4.131 3.960 -0.002 0.000 0.189 272 G HA3 0.172 4.131 3.960 -0.002 0.000 0.189 272 G C -0.622 174.298 174.900 0.032 0.000 1.404 272 G CA -0.200 44.874 45.100 -0.044 0.000 0.898 272 G HN -0.062 nan 8.290 nan 0.000 0.650 273 D N 0.754 121.170 120.400 0.026 0.000 2.368 273 D HA 0.242 4.881 4.640 -0.002 0.000 0.240 273 D C 0.646 176.957 176.300 0.019 0.000 1.169 273 D CA 0.337 54.347 54.000 0.015 0.000 0.906 273 D CB 0.825 41.622 40.800 -0.006 0.000 1.187 273 D HN 0.072 nan 8.370 nan 0.000 0.435 274 M N 0.735 120.348 119.600 0.021 0.000 2.226 274 M HA 0.070 4.549 4.480 -0.002 0.000 0.324 274 M C 0.907 177.190 176.300 -0.029 0.000 1.112 274 M CA 0.113 55.441 55.300 0.045 0.000 1.176 274 M CB 0.581 33.225 32.600 0.073 0.000 1.430 274 M HN -0.028 nan 8.290 nan 0.000 0.462 275 K N 1.134 121.554 120.400 0.032 0.000 2.414 275 K HA 0.067 4.386 4.320 -0.002 0.000 0.272 275 K C -0.987 175.612 176.600 -0.002 0.000 0.993 275 K CA 0.131 56.444 56.287 0.044 0.000 0.964 275 K CB 0.280 32.875 32.500 0.158 0.000 0.925 275 K HN 0.397 nan 8.250 nan 0.000 0.487 276 Y N 1.291 121.630 120.300 0.065 0.000 2.788 276 Y HA -0.190 4.359 4.550 -0.002 0.000 0.341 276 Y C 1.780 177.644 175.900 -0.060 0.000 1.258 276 Y CA 0.083 58.150 58.100 -0.055 0.000 1.503 276 Y CB 0.322 38.654 38.460 -0.214 0.000 1.325 276 Y HN 0.721 nan 8.280 nan 0.000 0.614 277 E N 2.622 122.894 120.200 0.120 0.000 2.130 277 E HA -0.251 4.098 4.350 -0.002 0.000 0.196 277 E C 1.575 178.201 176.600 0.043 0.000 0.998 277 E CA 2.211 58.645 56.400 0.057 0.000 0.806 277 E CB -0.399 29.318 29.700 0.028 0.000 0.738 277 E HN 0.719 nan 8.360 nan 0.000 0.459 278 I N -2.588 117.971 120.570 -0.017 0.000 2.756 278 I HA -0.110 4.059 4.170 -0.002 0.000 0.262 278 I C 1.300 177.471 176.117 0.091 0.000 1.225 278 I CA 1.450 62.739 61.300 -0.019 0.000 1.472 278 I CB -0.478 37.480 38.000 -0.070 0.000 1.094 278 I HN 0.105 nan 8.210 nan 0.000 0.454 279 H N 0.454 119.606 119.070 0.137 0.000 2.586 279 H HA 0.301 4.856 4.556 -0.002 0.000 0.273 279 H C 0.692 176.077 175.328 0.095 0.000 0.997 279 H CA -0.652 55.466 56.048 0.117 0.000 1.177 279 H CB 0.366 30.220 29.762 0.152 0.000 1.471 279 H HN 0.216 nan 8.280 nan 0.000 0.538 280 R N 2.375 122.983 120.500 0.181 0.000 2.489 280 R HA -0.053 4.286 4.340 -0.002 0.000 0.287 280 R C -0.575 175.781 176.300 0.093 0.000 1.053 280 R CA -0.228 55.942 56.100 0.118 0.000 1.036 280 R CB 0.356 30.695 30.300 0.064 0.000 0.966 280 R HN 0.099 nan 8.270 nan 0.000 0.432 281 D N 2.664 123.115 120.400 0.085 0.000 2.352 281 D HA -0.016 4.623 4.640 -0.002 0.000 0.245 281 D C 0.582 176.895 176.300 0.022 0.000 1.224 281 D CA 0.029 54.063 54.000 0.058 0.000 0.879 281 D CB 1.055 41.895 40.800 0.067 0.000 1.057 281 D HN 0.611 nan 8.370 nan 0.000 0.491 282 S N 1.440 117.145 115.700 0.009 0.000 2.555 282 S HA -0.137 4.332 4.470 -0.002 0.000 0.230 282 S C 1.689 176.269 174.600 -0.034 0.000 0.978 282 S CA 0.972 59.161 58.200 -0.018 0.000 0.934 282 S CB -0.356 62.836 63.200 -0.014 0.000 0.766 282 S HN 0.553 nan 8.310 nan 0.000 0.533 283 T N -0.464 114.076 114.554 -0.024 0.000 2.937 283 T HA 0.242 4.591 4.350 -0.002 0.000 0.260 283 T C 1.589 176.256 174.700 -0.055 0.000 1.051 283 T CA 0.147 62.224 62.100 -0.037 0.000 1.141 283 T CB -0.242 68.612 68.868 -0.023 0.000 0.879 283 T HN 0.268 nan 8.240 nan 0.000 0.459 284 L N 0.603 121.805 121.223 -0.034 0.000 2.408 284 L HA 0.431 4.770 4.340 -0.002 0.000 0.215 284 L C -0.387 176.461 176.870 -0.036 0.000 1.081 284 L CA 0.880 55.702 54.840 -0.029 0.000 0.840 284 L CB -0.386 41.693 42.059 0.034 0.000 1.002 284 L HN 0.321 nan 8.230 nan 0.000 0.468 285 D N 0.510 120.875 120.400 -0.059 0.000 2.649 285 D HA 0.318 4.957 4.640 -0.002 0.000 0.249 285 D C -2.416 173.749 176.300 -0.225 0.000 1.112 285 D CA -1.299 52.623 54.000 -0.129 0.000 0.850 285 D CB 2.368 43.159 40.800 -0.015 0.000 1.399 285 D HN -0.053 nan 8.370 nan 0.000 0.503 286 P HA 0.121 nan 4.420 nan 0.000 0.278 286 P C -0.289 176.870 177.300 -0.234 0.000 1.238 286 P CA -0.533 62.350 63.100 -0.363 0.000 0.794 286 P CB 1.121 32.482 31.700 -0.566 0.000 0.955 287 S N 2.803 118.419 115.700 -0.141 0.000 2.608 287 S HA 0.104 4.573 4.470 -0.002 0.000 0.261 287 S C 1.518 176.076 174.600 -0.069 0.000 1.314 287 S CA -0.727 57.425 58.200 -0.080 0.000 0.992 287 S CB 0.036 63.203 63.200 -0.054 0.000 0.935 287 S HN 0.492 nan 8.310 nan 0.000 0.564 288 L N 0.622 121.831 121.223 -0.024 0.000 2.042 288 L HA -0.141 4.198 4.340 -0.002 0.000 0.210 288 L C 2.603 179.477 176.870 0.007 0.000 1.076 288 L CA 2.104 56.951 54.840 0.011 0.000 0.749 288 L CB -0.438 41.652 42.059 0.052 0.000 0.893 288 L HN 0.951 nan 8.230 nan 0.000 0.432 289 M N -0.338 119.255 119.600 -0.013 0.000 2.108 289 M HA -0.285 4.194 4.480 -0.002 0.000 0.261 289 M C 1.911 178.196 176.300 -0.026 0.000 1.066 289 M CA 1.939 57.227 55.300 -0.020 0.000 1.107 289 M CB -0.112 32.465 32.600 -0.038 0.000 1.356 289 M HN 0.246 nan 8.290 nan 0.000 0.406 290 E N -0.015 120.156 120.200 -0.049 0.000 2.072 290 E HA -0.194 4.155 4.350 -0.002 0.000 0.191 290 E C 2.008 178.573 176.600 -0.060 0.000 0.985 290 E CA 1.702 58.063 56.400 -0.065 0.000 0.801 290 E CB -0.187 29.452 29.700 -0.101 0.000 0.750 290 E HN 0.612 nan 8.360 nan 0.000 0.452 291 M N 0.349 119.913 119.600 -0.060 0.000 2.159 291 M HA -0.148 4.331 4.480 -0.002 0.000 0.263 291 M C 2.714 179.025 176.300 0.019 0.000 1.063 291 M CA 1.610 56.901 55.300 -0.015 0.000 1.110 291 M CB -0.454 32.157 32.600 0.019 0.000 1.374 291 M HN 0.178 nan 8.290 nan 0.000 0.411 292 T N -0.612 113.955 114.554 0.021 0.000 2.821 292 T HA -0.199 4.150 4.350 -0.002 0.000 0.267 292 T C 1.572 176.271 174.700 -0.002 0.000 1.046 292 T CA 1.810 63.928 62.100 0.029 0.000 1.139 292 T CB -0.134 68.779 68.868 0.075 0.000 0.871 292 T HN 0.506 nan 8.240 nan 0.000 0.454 293 E N 0.430 120.624 120.200 -0.010 0.000 2.077 293 E HA -0.031 4.318 4.350 -0.002 0.000 0.193 293 E C 2.438 179.018 176.600 -0.033 0.000 0.989 293 E CA 1.059 57.445 56.400 -0.024 0.000 0.800 293 E CB -0.567 29.118 29.700 -0.024 0.000 0.746 293 E HN 0.651 nan 8.360 nan 0.000 0.452 294 A N 1.229 124.035 122.820 -0.023 0.000 1.908 294 A HA -0.174 4.145 4.320 -0.002 0.000 0.218 294 A C 2.435 180.007 177.584 -0.019 0.000 1.181 294 A CA 2.047 54.076 52.037 -0.012 0.000 0.627 294 A CB -0.993 18.012 19.000 0.009 0.000 0.818 294 A HN 0.440 nan 8.150 nan 0.000 0.445 295 A N -0.749 122.059 122.820 -0.020 0.000 1.883 295 A HA -0.050 4.269 4.320 -0.002 0.000 0.217 295 A C 2.024 179.518 177.584 -0.150 0.000 1.186 295 A CA 1.756 53.763 52.037 -0.051 0.000 0.624 295 A CB -0.510 18.474 19.000 -0.026 0.000 0.822 295 A HN 0.394 nan 8.150 nan 0.000 0.444 296 L N -0.330 120.788 121.223 -0.175 0.000 2.093 296 L HA -0.067 4.272 4.340 -0.002 0.000 0.208 296 L C 2.526 179.275 176.870 -0.201 0.000 1.085 296 L CA 1.594 56.261 54.840 -0.289 0.000 0.755 296 L CB -1.332 40.616 42.059 -0.185 0.000 0.904 296 L HN 0.405 nan 8.230 nan 0.000 0.435 297 R N -0.762 119.674 120.500 -0.106 0.000 2.096 297 R HA -0.221 4.118 4.340 -0.002 0.000 0.240 297 R C 2.253 178.518 176.300 -0.059 0.000 1.139 297 R CA 1.627 57.690 56.100 -0.062 0.000 0.952 297 R CB -0.459 29.820 30.300 -0.034 0.000 0.854 297 R HN 0.292 nan 8.270 nan 0.000 0.436 298 L N 0.478 121.662 121.223 -0.065 0.000 2.068 298 L HA -0.074 4.265 4.340 -0.002 0.000 0.204 298 L C 2.055 178.882 176.870 -0.071 0.000 1.076 298 L CA 1.086 55.899 54.840 -0.044 0.000 0.753 298 L CB -0.049 41.997 42.059 -0.021 0.000 0.910 298 L HN 0.170 nan 8.230 nan 0.000 0.439 299 L N -0.275 120.850 121.223 -0.163 0.000 2.131 299 L HA -0.171 4.168 4.340 -0.002 0.000 0.210 299 L C 2.714 179.520 176.870 -0.106 0.000 1.092 299 L CA 1.335 56.055 54.840 -0.200 0.000 0.759 299 L CB -0.665 41.088 42.059 -0.509 0.000 0.903 299 L HN 0.447 nan 8.230 nan 0.000 0.435 300 S N -0.464 115.142 115.700 -0.156 0.000 2.507 300 S HA -0.104 4.365 4.470 -0.002 0.000 0.235 300 S C 1.896 176.550 174.600 0.090 0.000 0.988 300 S CA 0.349 58.579 58.200 0.050 0.000 0.944 300 S CB -0.319 62.890 63.200 0.014 0.000 0.762 300 S HN 0.416 nan 8.310 nan 0.000 0.526 301 R N 1.415 121.944 120.500 0.049 0.000 2.189 301 R HA 0.121 4.460 4.340 -0.002 0.000 0.218 301 R C 0.673 177.014 176.300 0.068 0.000 1.074 301 R CA 0.517 56.647 56.100 0.051 0.000 0.991 301 R CB -0.482 29.838 30.300 0.034 0.000 0.883 301 R HN 0.583 nan 8.270 nan 0.000 0.457 302 N N 2.147 120.903 118.700 0.093 0.000 2.442 302 N HA 0.026 4.765 4.740 -0.002 0.000 0.265 302 N C -1.643 173.922 175.510 0.091 0.000 1.138 302 N CA -1.418 51.687 53.050 0.092 0.000 0.956 302 N CB 1.139 39.693 38.487 0.112 0.000 1.067 302 N HN -0.124 nan 8.380 nan 0.000 0.474 303 P HA -0.129 nan 4.420 nan 0.000 0.222 303 P C 0.488 177.813 177.300 0.042 0.000 1.147 303 P CA 1.054 64.183 63.100 0.050 0.000 0.790 303 P CB 0.239 31.960 31.700 0.036 0.000 0.780 304 R N -0.560 119.967 120.500 0.047 0.000 2.276 304 R HA 0.243 4.582 4.340 -0.002 0.000 0.203 304 R C 1.227 177.543 176.300 0.026 0.000 1.017 304 R CA 0.666 56.786 56.100 0.033 0.000 1.010 304 R CB -0.258 30.065 30.300 0.038 0.000 0.900 304 R HN 0.248 nan 8.270 nan 0.000 0.469 305 G N 0.835 109.667 108.800 0.054 0.000 2.549 305 G HA2 -0.179 3.780 3.960 -0.002 0.000 0.404 305 G HA3 -0.179 3.780 3.960 -0.002 0.000 0.404 305 G C -0.747 174.230 174.900 0.128 0.000 1.292 305 G CA -0.415 44.694 45.100 0.015 0.000 0.935 305 G HN 0.246 nan 8.290 nan 0.000 0.512 306 F N -2.503 117.480 119.950 0.056 0.000 2.645 306 F HA 0.848 5.374 4.527 -0.002 0.000 0.310 306 F C -1.100 174.774 175.800 0.123 0.000 1.102 306 F CA -2.090 55.961 58.000 0.085 0.000 0.952 306 F CB 1.573 40.607 39.000 0.058 0.000 1.326 306 F HN 0.850 nan 8.300 nan 0.000 0.456 307 F N 3.716 123.821 119.950 0.260 0.000 2.458 307 F HA 0.799 5.325 4.527 -0.002 0.000 0.336 307 F C -1.836 174.156 175.800 0.319 0.000 1.114 307 F CA -1.329 56.792 58.000 0.203 0.000 0.987 307 F CB 1.724 40.798 39.000 0.124 0.000 1.130 307 F HN 0.691 nan 8.300 nan 0.000 0.458 308 L N 7.964 129.150 121.223 -0.063 0.000 2.410 308 L HA 0.547 4.886 4.340 -0.002 0.000 0.270 308 L C -2.103 174.708 176.870 -0.099 0.000 0.983 308 L CA -0.689 54.206 54.840 0.091 0.000 0.822 308 L CB 1.538 43.641 42.059 0.072 0.000 1.285 308 L HN 0.562 nan 8.230 nan 0.000 0.409 309 F N 6.000 125.997 119.950 0.079 0.000 2.411 309 F HA 0.762 5.289 4.527 -0.001 0.000 0.352 309 F C -1.169 174.674 175.800 0.072 0.000 1.123 309 F CA -0.515 57.552 58.000 0.111 0.000 1.044 309 F CB 1.360 40.556 39.000 0.327 0.000 1.135 309 F HN 0.231 nan 8.300 nan 0.000 0.461 310 V N 6.256 125.880 119.914 -0.484 0.000 2.483 310 V HA 0.327 4.445 4.120 -0.002 0.000 0.297 310 V C -0.719 175.162 176.094 -0.354 0.000 1.027 310 V CA -0.784 61.365 62.300 -0.252 0.000 0.855 310 V CB 1.518 33.329 31.823 -0.022 0.000 0.995 310 V HN 0.786 nan 8.190 nan 0.000 0.424 311 E N 3.254 123.287 120.200 -0.279 0.000 2.176 311 E HA 0.539 4.888 4.350 -0.002 0.000 0.267 311 E C 0.304 176.857 176.600 -0.078 0.000 0.893 311 E CA -0.666 55.592 56.400 -0.236 0.000 0.761 311 E CB 1.849 31.468 29.700 -0.136 0.000 1.133 311 E HN 0.826 nan 8.360 nan 0.000 0.409 312 G N 3.003 111.618 108.800 -0.309 0.000 2.985 312 G HA2 0.181 4.140 3.960 -0.002 0.000 0.282 312 G HA3 0.181 4.140 3.960 -0.002 0.000 0.282 312 G C 0.724 175.407 174.900 -0.361 0.000 0.791 312 G CA 0.050 44.940 45.100 -0.350 0.000 1.934 312 G HN 0.624 nan 8.290 nan 0.000 0.563 313 G N 1.145 109.812 108.800 -0.222 0.000 2.572 313 G HA2 -0.069 3.890 3.960 -0.002 0.000 0.216 313 G HA3 -0.069 3.890 3.960 -0.002 0.000 0.216 313 G C 1.503 176.144 174.900 -0.432 0.000 1.133 313 G CA -0.124 44.826 45.100 -0.250 0.000 0.791 313 G HN 0.551 nan 8.290 nan 0.000 0.538 314 R N -0.383 119.886 120.500 -0.385 0.000 2.432 314 R HA 0.338 4.677 4.340 -0.002 0.000 0.260 314 R C 1.822 178.058 176.300 -0.107 0.000 0.935 314 R CA -0.325 55.531 56.100 -0.408 0.000 1.080 314 R CB 0.079 30.175 30.300 -0.339 0.000 1.155 314 R HN 0.339 nan 8.270 nan 0.000 0.531 315 I N 1.349 121.799 120.570 -0.200 0.000 2.113 315 I HA -0.375 3.794 4.170 -0.002 0.000 0.242 315 I C 2.157 178.070 176.117 -0.341 0.000 1.064 315 I CA 1.924 63.052 61.300 -0.286 0.000 1.320 315 I CB -0.349 37.439 38.000 -0.354 0.000 1.028 315 I HN 0.127 nan 8.210 nan 0.000 0.406 316 D N 0.217 120.500 120.400 -0.196 0.000 2.116 316 D HA -0.246 4.393 4.640 -0.002 0.000 0.193 316 D C 2.123 178.429 176.300 0.011 0.000 0.998 316 D CA 1.821 55.813 54.000 -0.013 0.000 0.836 316 D CB -0.110 40.843 40.800 0.254 0.000 0.951 316 D HN 0.467 nan 8.370 nan 0.000 0.449 317 H N -1.215 117.862 119.070 0.012 0.000 2.389 317 H HA 0.003 4.558 4.556 -0.002 0.000 0.299 317 H C 2.171 177.595 175.328 0.160 0.000 1.081 317 H CA 0.620 56.769 56.048 0.168 0.000 1.345 317 H CB -0.122 29.740 29.762 0.167 0.000 1.393 317 H HN 0.273 nan 8.280 nan 0.000 0.520 318 G N 0.742 109.670 108.800 0.214 0.000 2.446 318 G HA2 -0.279 3.680 3.960 -0.002 0.000 0.217 318 G HA3 -0.279 3.680 3.960 -0.002 0.000 0.217 318 G C 1.219 176.098 174.900 -0.035 0.000 1.168 318 G CA 0.915 46.017 45.100 0.003 0.000 0.771 318 G HN 0.416 nan 8.290 nan 0.000 0.551 319 H N 0.187 119.087 119.070 -0.284 0.000 2.353 319 H HA -0.024 4.530 4.556 -0.002 0.000 0.300 319 H C 2.470 177.568 175.328 -0.383 0.000 1.090 319 H CA 1.232 57.016 56.048 -0.439 0.000 1.327 319 H CB -0.559 28.638 29.762 -0.942 0.000 1.383 319 H HN 0.355 nan 8.280 nan 0.000 0.508 320 H N 0.949 120.028 119.070 0.014 0.000 2.387 320 H HA -0.076 4.480 4.556 -0.001 0.000 0.299 320 H C 1.693 176.998 175.328 -0.037 0.000 1.099 320 H CA 1.120 57.209 56.048 0.068 0.000 1.315 320 H CB -0.033 29.811 29.762 0.135 0.000 1.380 320 H HN 0.561 nan 8.280 nan 0.000 0.513 321 E N 0.400 120.644 120.200 0.074 0.000 2.482 321 E HA -0.016 4.333 4.350 -0.002 0.000 0.196 321 E C 0.384 176.910 176.600 -0.124 0.000 1.047 321 E CA 0.375 56.779 56.400 0.006 0.000 0.869 321 E CB 0.199 29.928 29.700 0.049 0.000 0.836 321 E HN 0.123 nan 8.360 nan 0.000 0.520 322 S N 0.513 116.017 115.700 -0.325 0.000 3.581 322 S HA -0.218 4.251 4.470 -0.002 0.000 0.354 322 S C -0.107 174.411 174.600 -0.137 0.000 1.059 322 S CA 0.656 58.470 58.200 -0.643 0.000 1.060 322 S CB -1.017 61.843 63.200 -0.566 0.000 0.908 322 S HN 0.330 nan 8.310 nan 0.000 0.475 323 R N 0.292 120.779 120.500 -0.022 0.000 2.423 323 R HA 0.502 4.841 4.340 -0.002 0.000 0.293 323 R C 1.336 177.741 176.300 0.175 0.000 1.196 323 R CA 0.310 56.451 56.100 0.068 0.000 1.262 323 R CB 0.494 30.775 30.300 -0.032 0.000 1.116 323 R HN 0.309 nan 8.270 nan 0.000 0.566 324 A N 2.076 125.123 122.820 0.378 0.000 1.978 324 A HA -0.242 4.076 4.320 -0.002 0.000 0.220 324 A C 1.694 179.490 177.584 0.352 0.000 1.170 324 A CA 1.127 53.408 52.037 0.406 0.000 0.636 324 A CB -0.403 18.955 19.000 0.597 0.000 0.810 324 A HN 0.775 nan 8.150 nan 0.000 0.448 325 Y N 0.590 120.925 120.300 0.058 0.000 2.165 325 Y HA -0.269 4.280 4.550 -0.002 0.000 0.286 325 Y C 2.553 178.356 175.900 -0.161 0.000 1.155 325 Y CA 2.297 60.236 58.100 -0.269 0.000 1.164 325 Y CB -0.187 37.909 38.460 -0.608 0.000 0.978 325 Y HN 0.298 nan 8.280 nan 0.000 0.513 326 R N -0.461 120.024 120.500 -0.025 0.000 2.066 326 R HA -0.098 4.241 4.340 -0.002 0.000 0.232 326 R C 2.563 178.731 176.300 -0.220 0.000 1.131 326 R CA 1.055 56.983 56.100 -0.287 0.000 0.955 326 R CB -0.707 29.182 30.300 -0.685 0.000 0.851 326 R HN 0.389 nan 8.270 nan 0.000 0.432 327 A N 1.353 124.073 122.820 -0.167 0.000 1.908 327 A HA -0.149 4.170 4.320 -0.002 0.000 0.218 327 A C 2.150 179.600 177.584 -0.222 0.000 1.181 327 A CA 1.354 53.213 52.037 -0.297 0.000 0.627 327 A CB -0.515 18.148 19.000 -0.562 0.000 0.818 327 A HN 0.183 nan 8.150 nan 0.000 0.445 328 L N -0.526 120.629 121.223 -0.112 0.000 2.162 328 L HA -0.082 4.257 4.340 -0.002 0.000 0.205 328 L C 2.926 179.732 176.870 -0.108 0.000 1.086 328 L CA 1.513 56.303 54.840 -0.083 0.000 0.778 328 L CB -0.878 41.186 42.059 0.008 0.000 0.928 328 L HN 0.625 nan 8.230 nan 0.000 0.446 329 T N -3.280 111.179 114.554 -0.158 0.000 2.821 329 T HA -0.127 4.222 4.350 -0.002 0.000 0.267 329 T C 1.686 176.335 174.700 -0.085 0.000 1.046 329 T CA 0.749 62.755 62.100 -0.156 0.000 1.139 329 T CB -0.199 68.540 68.868 -0.216 0.000 0.871 329 T HN 0.169 nan 8.240 nan 0.000 0.454 330 E N 1.217 121.373 120.200 -0.074 0.000 2.110 330 E HA -0.080 4.269 4.350 -0.002 0.000 0.193 330 E C 2.430 179.015 176.600 -0.024 0.000 0.988 330 E CA 1.462 57.843 56.400 -0.032 0.000 0.804 330 E CB -0.811 28.873 29.700 -0.028 0.000 0.745 330 E HN 0.601 nan 8.360 nan 0.000 0.458 331 T N 1.590 116.110 114.554 -0.057 0.000 2.777 331 T HA -0.044 4.305 4.350 -0.002 0.000 0.266 331 T C 2.135 176.854 174.700 0.032 0.000 1.040 331 T CA 0.720 62.819 62.100 -0.001 0.000 1.141 331 T CB -0.156 68.681 68.868 -0.051 0.000 0.868 331 T HN 0.109 nan 8.240 nan 0.000 0.444 332 I N 0.817 121.369 120.570 -0.031 0.000 2.226 332 I HA -0.200 3.969 4.170 -0.002 0.000 0.245 332 I C 2.520 178.610 176.117 -0.046 0.000 1.100 332 I CA 1.215 62.483 61.300 -0.054 0.000 1.374 332 I CB -0.329 37.629 38.000 -0.070 0.000 1.057 332 I HN 0.237 nan 8.210 nan 0.000 0.413 333 M N 0.671 120.262 119.600 -0.016 0.000 2.159 333 M HA -0.230 4.249 4.480 -0.002 0.000 0.263 333 M C 2.000 178.309 176.300 0.015 0.000 1.063 333 M CA 1.752 57.047 55.300 -0.009 0.000 1.110 333 M CB -0.774 31.831 32.600 0.008 0.000 1.374 333 M HN 0.217 nan 8.290 nan 0.000 0.411 334 F N 0.728 120.613 119.950 -0.109 0.000 2.102 334 F HA -0.178 4.348 4.527 -0.001 0.000 0.298 334 F C 1.890 177.584 175.800 -0.176 0.000 1.105 334 F CA 2.442 60.369 58.000 -0.122 0.000 1.239 334 F CB -1.005 37.918 39.000 -0.129 0.000 0.991 334 F HN 0.364 nan 8.300 nan 0.000 0.474 335 D N -0.144 120.056 120.400 -0.334 0.000 2.144 335 D HA -0.192 4.447 4.640 -0.002 0.000 0.199 335 D C 1.749 177.830 176.300 -0.365 0.000 0.984 335 D CA 1.647 55.373 54.000 -0.457 0.000 0.834 335 D CB -0.256 40.374 40.800 -0.283 0.000 0.955 335 D HN 0.263 nan 8.370 nan 0.000 0.465 336 D N -0.302 119.962 120.400 -0.228 0.000 2.144 336 D HA -0.104 4.535 4.640 -0.002 0.000 0.199 336 D C 1.961 178.156 176.300 -0.176 0.000 0.984 336 D CA 1.256 55.157 54.000 -0.166 0.000 0.834 336 D CB -0.439 40.299 40.800 -0.103 0.000 0.955 336 D HN 0.320 nan 8.370 nan 0.000 0.465 337 A N 0.521 123.225 122.820 -0.193 0.000 1.930 337 A HA -0.100 4.219 4.320 -0.002 0.000 0.217 337 A C 2.349 179.782 177.584 -0.250 0.000 1.175 337 A CA 0.692 52.643 52.037 -0.144 0.000 0.627 337 A CB -0.609 18.361 19.000 -0.049 0.000 0.815 337 A HN 0.180 nan 8.150 nan 0.000 0.443 338 I N -0.571 119.637 120.570 -0.603 0.000 2.179 338 I HA -0.273 3.896 4.170 -0.002 0.000 0.242 338 I C 2.564 178.427 176.117 -0.424 0.000 1.088 338 I CA 1.851 62.581 61.300 -0.952 0.000 1.357 338 I CB -0.293 36.999 38.000 -1.180 0.000 1.051 338 I HN 0.539 nan 8.210 nan 0.000 0.409 339 E N 0.976 120.997 120.200 -0.300 0.000 2.051 339 E HA -0.308 4.041 4.350 -0.002 0.000 0.192 339 E C 2.315 178.855 176.600 -0.101 0.000 0.991 339 E CA 1.297 57.600 56.400 -0.163 0.000 0.799 339 E CB 0.031 29.644 29.700 -0.145 0.000 0.748 339 E HN 0.139 nan 8.360 nan 0.000 0.449 340 R N 0.653 121.097 120.500 -0.092 0.000 2.081 340 R HA -0.045 4.294 4.340 -0.002 0.000 0.235 340 R C 2.033 178.336 176.300 0.004 0.000 1.131 340 R CA 1.761 57.836 56.100 -0.041 0.000 0.960 340 R CB -0.918 29.359 30.300 -0.038 0.000 0.856 340 R HN 0.239 nan 8.270 nan 0.000 0.436 341 A N -0.467 122.383 122.820 0.049 0.000 1.933 341 A HA -0.037 4.282 4.320 -0.002 0.000 0.218 341 A C 2.327 179.983 177.584 0.120 0.000 1.175 341 A CA 1.664 53.792 52.037 0.152 0.000 0.628 341 A CB -1.301 17.940 19.000 0.402 0.000 0.814 341 A HN 0.520 nan 8.150 nan 0.000 0.444 342 G N -1.144 107.689 108.800 0.056 0.000 2.471 342 G HA2 -0.165 3.794 3.960 -0.002 0.000 0.219 342 G HA3 -0.165 3.794 3.960 -0.002 0.000 0.219 342 G C 1.529 176.428 174.900 -0.000 0.000 1.125 342 G CA 0.874 45.983 45.100 0.014 0.000 0.775 342 G HN 0.656 nan 8.290 nan 0.000 0.548 343 Q N -0.725 119.074 119.800 -0.001 0.000 2.245 343 Q HA 0.220 4.559 4.340 -0.002 0.000 0.201 343 Q C 2.089 178.096 176.000 0.011 0.000 0.955 343 Q CA 0.434 56.234 55.803 -0.005 0.000 0.870 343 Q CB 0.032 28.762 28.738 -0.014 0.000 0.945 343 Q HN 0.432 nan 8.270 nan 0.000 0.461 344 L N 0.176 121.417 121.223 0.030 0.000 2.640 344 L HA 0.163 4.502 4.340 -0.002 0.000 0.230 344 L C 0.507 177.420 176.870 0.071 0.000 1.123 344 L CA 0.030 54.894 54.840 0.039 0.000 0.900 344 L CB 0.470 42.548 42.059 0.031 0.000 1.146 344 L HN 0.149 nan 8.230 nan 0.000 0.484 345 T N -4.789 109.813 114.554 0.080 0.000 2.865 345 T HA 0.445 4.794 4.350 -0.002 0.000 0.294 345 T C -0.514 174.216 174.700 0.049 0.000 1.119 345 T CA -0.675 61.487 62.100 0.104 0.000 1.007 345 T CB 2.363 71.334 68.868 0.171 0.000 1.225 345 T HN -0.140 nan 8.240 nan 0.000 0.515 346 S N -0.207 115.514 115.700 0.034 0.000 2.454 346 S HA 0.278 4.746 4.470 -0.002 0.000 0.306 346 S C 1.068 175.658 174.600 -0.016 0.000 1.100 346 S CA -0.483 57.719 58.200 0.003 0.000 1.087 346 S CB 1.003 64.205 63.200 0.004 0.000 1.019 346 S HN 0.922 nan 8.310 nan 0.000 0.480 347 E N 3.137 123.316 120.200 -0.034 0.000 2.472 347 E HA -0.094 4.255 4.350 -0.002 0.000 0.200 347 E C 0.594 177.179 176.600 -0.025 0.000 1.046 347 E CA 0.652 57.025 56.400 -0.045 0.000 0.871 347 E CB 0.009 29.663 29.700 -0.076 0.000 0.806 347 E HN 0.624 nan 8.360 nan 0.000 0.533 348 E N 1.774 121.963 120.200 -0.018 0.000 2.204 348 E HA -0.149 4.200 4.350 -0.002 0.000 0.194 348 E C 0.964 177.552 176.600 -0.020 0.000 0.989 348 E CA 1.512 57.905 56.400 -0.011 0.000 0.824 348 E CB 0.043 29.739 29.700 -0.007 0.000 0.756 348 E HN 0.657 nan 8.360 nan 0.000 0.477 349 D N -1.336 119.045 120.400 -0.032 0.000 2.525 349 D HA 0.025 4.664 4.640 -0.002 0.000 0.231 349 D C -0.273 175.974 176.300 -0.087 0.000 1.216 349 D CA -0.089 53.880 54.000 -0.052 0.000 0.813 349 D CB 0.104 40.875 40.800 -0.047 0.000 1.108 349 D HN -0.258 nan 8.370 nan 0.000 0.524 350 T N 1.494 116.002 114.554 -0.075 0.000 2.815 350 T HA 0.414 4.763 4.350 -0.002 0.000 0.289 350 T C -0.826 173.839 174.700 -0.060 0.000 1.000 350 T CA -0.629 61.410 62.100 -0.103 0.000 0.958 350 T CB 1.642 70.471 68.868 -0.066 0.000 0.944 350 T HN 0.074 nan 8.240 nan 0.000 0.442 351 L N 3.951 125.135 121.223 -0.065 0.000 2.260 351 L HA 0.597 4.936 4.340 -0.002 0.000 0.289 351 L C -0.314 176.574 176.870 0.030 0.000 1.057 351 L CA 0.292 55.128 54.840 -0.006 0.000 0.811 351 L CB 0.608 42.664 42.059 -0.005 0.000 1.184 351 L HN 0.501 nan 8.230 nan 0.000 0.429 352 S N 6.389 122.167 115.700 0.129 0.000 2.478 352 S HA 0.689 5.158 4.470 -0.002 0.000 0.312 352 S C -0.639 174.232 174.600 0.451 0.000 1.094 352 S CA -0.601 57.773 58.200 0.290 0.000 1.081 352 S CB 1.069 64.532 63.200 0.437 0.000 1.007 352 S HN 0.526 nan 8.310 nan 0.000 0.475 353 L N 3.073 124.526 121.223 0.382 0.000 2.346 353 L HA 0.668 5.007 4.340 -0.002 0.000 0.276 353 L C -0.878 176.227 176.870 0.391 0.000 1.006 353 L CA -1.004 54.066 54.840 0.384 0.000 0.817 353 L CB 1.747 43.960 42.059 0.257 0.000 1.272 353 L HN 0.310 nan 8.230 nan 0.000 0.421 354 V N 1.810 121.889 119.914 0.275 0.000 2.417 354 V HA 0.677 4.796 4.120 -0.002 0.000 0.291 354 V C 0.070 176.328 176.094 0.273 0.000 1.024 354 V CA -0.169 62.251 62.300 0.200 0.000 0.861 354 V CB 1.784 33.468 31.823 -0.232 0.000 0.985 354 V HN 0.928 nan 8.190 nan 0.000 0.436 355 T N 2.813 117.489 114.554 0.203 0.000 2.645 355 T HA 0.832 5.181 4.350 -0.002 0.000 0.300 355 T C -1.322 173.369 174.700 -0.015 0.000 1.210 355 T CA 0.255 62.417 62.100 0.103 0.000 1.034 355 T CB 1.922 70.804 68.868 0.023 0.000 1.537 355 T HN 1.018 nan 8.240 nan 0.000 0.492 356 A N 0.607 123.369 122.820 -0.096 0.000 2.413 356 A HA 0.651 4.970 4.320 -0.002 0.000 0.307 356 A C 0.605 178.043 177.584 -0.242 0.000 1.087 356 A CA -0.146 51.772 52.037 -0.198 0.000 0.750 356 A CB 1.240 20.148 19.000 -0.153 0.000 1.296 356 A HN 0.879 nan 8.150 nan 0.000 0.423 357 D N 0.210 120.446 120.400 -0.274 0.000 2.194 357 D HA -0.016 4.623 4.640 -0.002 0.000 0.204 357 D C 0.586 176.911 176.300 0.041 0.000 0.964 357 D CA 1.928 55.901 54.000 -0.045 0.000 0.846 357 D CB -0.186 40.756 40.800 0.237 0.000 0.962 357 D HN 0.772 nan 8.370 nan 0.000 0.490 358 H N -3.641 115.396 119.070 -0.055 0.000 2.894 358 H HA 0.436 4.991 4.556 -0.001 0.000 0.282 358 H C -1.393 173.889 175.328 -0.076 0.000 1.448 358 H CA -0.681 55.335 56.048 -0.054 0.000 1.158 358 H CB 0.579 30.285 29.762 -0.092 0.000 1.818 358 H HN -0.018 nan 8.280 nan 0.000 0.493 359 S N -1.276 114.429 115.700 0.007 0.000 2.667 359 S HA 0.590 5.058 4.470 -0.002 0.000 0.292 359 S C -0.988 173.671 174.600 0.098 0.000 1.108 359 S CA -0.208 58.035 58.200 0.072 0.000 0.992 359 S CB 1.089 64.379 63.200 0.151 0.000 1.269 359 S HN 0.696 nan 8.310 nan 0.000 0.528 360 H N -1.535 117.722 119.070 0.312 0.000 2.977 360 H HA 0.374 4.929 4.556 -0.002 0.000 0.350 360 H C -0.432 175.088 175.328 0.321 0.000 1.238 360 H CA -0.372 55.902 56.048 0.377 0.000 1.124 360 H CB 1.660 31.698 29.762 0.459 0.000 1.866 360 H HN 0.356 nan 8.280 nan 0.000 0.550 361 V N 0.102 120.306 119.914 0.485 0.000 3.111 361 V HA 0.214 4.333 4.120 -0.002 0.000 0.381 361 V C -0.210 176.069 176.094 0.309 0.000 1.387 361 V CA 0.005 62.510 62.300 0.340 0.000 1.550 361 V CB -1.776 30.225 31.823 0.296 0.000 1.305 361 V HN 0.350 nan 8.190 nan 0.000 0.494 362 F N 2.845 122.813 119.950 0.030 0.000 2.408 362 F HA 0.744 5.270 4.527 -0.002 0.000 0.344 362 F C 0.432 176.119 175.800 -0.188 0.000 1.112 362 F CA -0.496 57.304 58.000 -0.333 0.000 1.096 362 F CB 1.448 40.135 39.000 -0.522 0.000 1.129 362 F HN 0.391 nan 8.300 nan 0.000 0.486 363 S N 6.018 121.243 115.700 -0.791 0.000 2.570 363 S HA 0.680 5.149 4.470 -0.002 0.000 0.286 363 S C -1.426 172.801 174.600 -0.622 0.000 1.099 363 S CA -0.694 57.174 58.200 -0.554 0.000 0.913 363 S CB 1.870 64.916 63.200 -0.256 0.000 1.085 363 S HN 0.643 nan 8.310 nan 0.000 0.480 364 F N 1.810 121.436 119.950 -0.540 0.000 2.430 364 F HA 0.795 5.321 4.527 -0.002 0.000 0.362 364 F C 0.082 175.719 175.800 -0.271 0.000 1.103 364 F CA -0.555 57.199 58.000 -0.411 0.000 1.045 364 F CB 0.829 39.624 39.000 -0.341 0.000 1.276 364 F HN 1.023 nan 8.300 nan 0.000 0.444 365 G N 2.181 110.759 108.800 -0.370 0.000 3.107 365 G HA2 0.600 4.559 3.960 -0.002 0.000 0.233 365 G HA3 0.600 4.559 3.960 -0.002 0.000 0.233 365 G C 0.090 174.739 174.900 -0.419 0.000 1.168 365 G CA -0.194 44.619 45.100 -0.478 0.000 0.801 365 G HN 1.373 nan 8.290 nan 0.000 0.605 366 G N -1.383 107.192 108.800 -0.376 0.000 2.692 366 G HA2 -0.058 3.901 3.960 -0.002 0.000 0.248 366 G HA3 -0.058 3.901 3.960 -0.002 0.000 0.248 366 G C -0.643 173.832 174.900 -0.709 0.000 1.340 366 G CA 0.455 45.345 45.100 -0.350 0.000 0.896 366 G HN 1.180 nan 8.290 nan 0.000 0.570 367 Y N 1.246 121.494 120.300 -0.086 0.000 2.495 367 Y HA 0.420 4.969 4.550 -0.002 0.000 0.362 367 Y C -1.565 174.288 175.900 -0.079 0.000 0.956 367 Y CA -1.076 56.967 58.100 -0.095 0.000 1.127 367 Y CB 0.997 39.421 38.460 -0.060 0.000 1.173 367 Y HN 0.470 nan 8.280 nan 0.000 0.639 368 P HA 0.103 nan 4.420 nan 0.000 0.271 368 P C -0.058 177.266 177.300 0.040 0.000 1.218 368 P CA -0.090 63.019 63.100 0.015 0.000 0.780 368 P CB 1.598 33.325 31.700 0.044 0.000 0.901 369 L N 1.729 122.972 121.223 0.033 0.000 2.439 369 L HA 0.225 4.564 4.340 -0.002 0.000 0.269 369 L C 1.346 178.239 176.870 0.039 0.000 1.179 369 L CA -0.680 54.178 54.840 0.031 0.000 0.828 369 L CB -0.027 42.043 42.059 0.019 0.000 1.106 369 L HN 0.398 nan 8.230 nan 0.000 0.467 370 R N 1.754 122.277 120.500 0.039 0.000 2.494 370 R HA 0.096 4.435 4.340 -0.002 0.000 0.291 370 R C 0.959 177.276 176.300 0.029 0.000 0.953 370 R CA 1.252 57.377 56.100 0.042 0.000 1.098 370 R CB -0.253 30.070 30.300 0.038 0.000 0.911 370 R HN 0.829 nan 8.270 nan 0.000 0.407 371 G N 2.281 111.098 108.800 0.027 0.000 2.176 371 G HA2 -0.325 3.634 3.960 -0.002 0.000 0.253 371 G HA3 -0.325 3.634 3.960 -0.002 0.000 0.253 371 G C 0.013 174.918 174.900 0.008 0.000 0.979 371 G CA 0.433 45.541 45.100 0.013 0.000 0.641 371 G HN 1.010 nan 8.290 nan 0.000 0.530 372 S N -0.143 115.566 115.700 0.015 0.000 2.592 372 S HA 0.632 5.101 4.470 -0.002 0.000 0.271 372 S C 0.594 175.188 174.600 -0.010 0.000 1.326 372 S CA 0.683 58.889 58.200 0.009 0.000 1.024 372 S CB 1.794 65.004 63.200 0.016 0.000 0.921 372 S HN 1.541 nan 8.310 nan 0.000 0.527 373 S N 1.200 116.895 115.700 -0.008 0.000 2.537 373 S HA 0.059 4.528 4.470 -0.002 0.000 0.286 373 S C 1.047 175.583 174.600 -0.107 0.000 1.299 373 S CA -0.659 57.523 58.200 -0.031 0.000 1.067 373 S CB -0.422 62.812 63.200 0.056 0.000 0.864 373 S HN 0.724 nan 8.310 nan 0.000 0.494 374 I N 5.043 125.431 120.570 -0.304 0.000 2.530 374 I HA -0.039 4.130 4.170 -0.002 0.000 0.257 374 I C 0.743 176.592 176.117 -0.448 0.000 1.179 374 I CA 1.526 62.530 61.300 -0.492 0.000 1.440 374 I CB -0.226 37.313 38.000 -0.768 0.000 1.087 374 I HN 0.746 nan 8.210 nan 0.000 0.440 375 F N 0.148 120.123 119.950 0.042 0.000 2.732 375 F HA 0.378 4.904 4.527 -0.002 0.000 0.303 375 F C 1.545 177.368 175.800 0.038 0.000 1.110 375 F CA -0.054 57.999 58.000 0.088 0.000 1.355 375 F CB -1.205 37.883 39.000 0.147 0.000 1.081 375 F HN -0.034 nan 8.300 nan 0.000 0.565 376 G N 0.197 109.065 108.800 0.113 0.000 2.543 376 G HA2 0.525 4.484 3.960 -0.002 0.000 0.290 376 G HA3 0.525 4.484 3.960 -0.002 0.000 0.290 376 G C -0.430 174.470 174.900 -0.001 0.000 1.310 376 G CA -0.715 44.413 45.100 0.046 0.000 1.025 376 G HN 0.024 nan 8.290 nan 0.000 0.502 377 L N 0.561 121.754 121.223 -0.050 0.000 2.350 377 L HA 0.479 4.818 4.340 -0.002 0.000 0.275 377 L C 1.060 177.815 176.870 -0.191 0.000 1.099 377 L CA -0.794 53.972 54.840 -0.123 0.000 0.808 377 L CB 1.239 43.232 42.059 -0.109 0.000 1.149 377 L HN 0.574 nan 8.230 nan 0.000 0.442 378 A N 4.543 127.129 122.820 -0.390 0.000 2.498 378 A HA 0.381 4.700 4.320 -0.002 0.000 0.239 378 A C -2.221 175.161 177.584 -0.336 0.000 1.068 378 A CA -0.917 50.838 52.037 -0.470 0.000 0.766 378 A CB -0.555 17.832 19.000 -1.023 0.000 1.003 378 A HN 0.460 nan 8.150 nan 0.000 0.497 379 P HA 0.405 nan 4.420 nan 0.000 0.268 379 P C 0.443 177.731 177.300 -0.021 0.000 1.204 379 P CA 1.740 64.804 63.100 -0.060 0.000 0.768 379 P CB 0.560 32.260 31.700 -0.001 0.000 0.842 380 G N 1.492 110.299 108.800 0.012 0.000 2.719 380 G HA2 -0.096 3.863 3.960 -0.002 0.000 0.686 380 G HA3 -0.096 3.863 3.960 -0.002 0.000 0.686 380 G C -0.991 173.997 174.900 0.145 0.000 1.201 380 G CA -0.940 44.208 45.100 0.081 0.000 0.768 380 G HN 0.403 nan 8.290 nan 0.000 0.629 381 K N 0.630 121.115 120.400 0.141 0.000 2.126 381 K HA 0.743 5.062 4.320 -0.002 0.000 0.257 381 K C 1.076 177.800 176.600 0.206 0.000 1.007 381 K CA 0.224 56.614 56.287 0.172 0.000 0.928 381 K CB 1.444 34.001 32.500 0.095 0.000 1.013 381 K HN 1.193 nan 8.250 nan 0.000 0.473 382 A N 1.176 124.105 122.820 0.182 0.000 2.267 382 A HA 0.162 4.481 4.320 -0.002 0.000 0.271 382 A C 1.234 178.821 177.584 0.004 0.000 1.131 382 A CA -0.001 52.038 52.037 0.004 0.000 0.818 382 A CB 0.196 19.139 19.000 -0.095 0.000 1.118 382 A HN 0.650 nan 8.150 nan 0.000 0.501 383 R N -0.233 120.245 120.500 -0.035 0.000 2.237 383 R HA -0.074 4.265 4.340 -0.002 0.000 0.219 383 R C 0.461 176.758 176.300 -0.005 0.000 1.080 383 R CA 1.755 57.846 56.100 -0.016 0.000 0.995 383 R CB -0.220 30.064 30.300 -0.026 0.000 0.875 383 R HN 0.831 nan 8.270 nan 0.000 0.462 384 D N -1.324 119.073 120.400 -0.006 0.000 2.325 384 D HA 0.029 4.668 4.640 -0.002 0.000 0.225 384 D C -0.016 176.293 176.300 0.015 0.000 1.096 384 D CA -0.172 53.829 54.000 0.003 0.000 0.844 384 D CB 0.147 40.945 40.800 -0.003 0.000 0.925 384 D HN -0.065 nan 8.370 nan 0.000 0.513 385 R N -0.769 119.745 120.500 0.024 0.000 3.951 385 R HA -0.147 4.192 4.340 -0.002 0.000 0.352 385 R C -0.554 175.773 176.300 0.045 0.000 1.178 385 R CA 0.699 56.819 56.100 0.034 0.000 0.949 385 R CB -2.067 28.247 30.300 0.024 0.000 1.452 385 R HN 0.425 nan 8.270 nan 0.000 0.540 386 K N -0.391 120.043 120.400 0.056 0.000 2.295 386 K HA 0.712 5.031 4.320 -0.002 0.000 0.239 386 K C 0.133 176.806 176.600 0.122 0.000 0.991 386 K CA -0.098 56.230 56.287 0.068 0.000 0.845 386 K CB 1.657 34.188 32.500 0.053 0.000 1.197 386 K HN 0.141 nan 8.250 nan 0.000 0.441 387 A N 0.963 123.850 122.820 0.111 0.000 2.327 387 A HA 0.409 4.728 4.320 -0.002 0.000 0.255 387 A C -0.915 176.814 177.584 0.242 0.000 1.099 387 A CA 0.219 52.337 52.037 0.135 0.000 0.801 387 A CB -0.114 18.914 19.000 0.047 0.000 1.062 387 A HN 0.700 nan 8.150 nan 0.000 0.496 388 Y N -1.984 118.334 120.300 0.030 0.000 2.609 388 Y HA 0.656 5.205 4.550 -0.002 0.000 0.336 388 Y C -0.053 175.878 175.900 0.050 0.000 1.129 388 Y CA -0.643 57.484 58.100 0.045 0.000 1.040 388 Y CB 0.445 38.925 38.460 0.034 0.000 1.310 388 Y HN 0.781 nan 8.280 nan 0.000 0.460 389 T N -0.990 113.646 114.554 0.138 0.000 2.918 389 T HA 0.371 4.720 4.350 -0.002 0.000 0.283 389 T C 1.151 175.867 174.700 0.027 0.000 1.001 389 T CA -0.152 61.985 62.100 0.060 0.000 1.041 389 T CB 1.435 70.429 68.868 0.209 0.000 1.028 389 T HN 1.366 nan 8.240 nan 0.000 0.511 390 V N 0.089 120.003 119.914 -0.001 0.000 2.548 390 V HA 0.212 4.331 4.120 -0.002 0.000 0.249 390 V C 0.826 176.962 176.094 0.071 0.000 1.055 390 V CA 0.738 63.052 62.300 0.023 0.000 1.065 390 V CB -1.017 30.865 31.823 0.097 0.000 0.681 390 V HN 0.722 nan 8.190 nan 0.000 0.462 391 L N 1.700 122.971 121.223 0.081 0.000 2.276 391 L HA 0.617 4.956 4.340 -0.002 0.000 0.286 391 L C -0.495 176.378 176.870 0.004 0.000 1.061 391 L CA -0.107 54.722 54.840 -0.017 0.000 0.807 391 L CB 1.261 43.396 42.059 0.126 0.000 1.177 391 L HN 0.212 nan 8.230 nan 0.000 0.429 392 L N 2.757 123.875 121.223 -0.174 0.000 2.359 392 L HA 0.561 4.899 4.340 -0.002 0.000 0.256 392 L C -1.371 175.339 176.870 -0.266 0.000 1.026 392 L CA -0.812 53.984 54.840 -0.073 0.000 0.828 392 L CB 2.417 44.492 42.059 0.027 0.000 1.406 392 L HN 0.283 nan 8.230 nan 0.000 0.413 393 Y N -1.106 119.259 120.300 0.109 0.000 2.485 393 Y HA 0.425 4.975 4.550 -0.002 0.000 0.345 393 Y C 0.988 176.954 175.900 0.109 0.000 0.998 393 Y CA -0.364 57.812 58.100 0.126 0.000 1.059 393 Y CB 2.083 40.634 38.460 0.152 0.000 1.234 393 Y HN 0.643 nan 8.280 nan 0.000 0.461 394 G N 1.358 110.318 108.800 0.267 0.000 2.402 394 G HA2 -0.142 3.817 3.960 -0.002 0.000 0.216 394 G HA3 -0.142 3.817 3.960 -0.002 0.000 0.216 394 G C 0.009 175.022 174.900 0.188 0.000 1.162 394 G CA 0.976 46.186 45.100 0.183 0.000 0.777 394 G HN 0.711 nan 8.290 nan 0.000 0.539 395 N N -2.324 116.506 118.700 0.217 0.000 2.774 395 N HA 0.632 5.371 4.740 -0.002 0.000 0.264 395 N C -0.238 175.362 175.510 0.149 0.000 1.415 395 N CA -0.011 53.133 53.050 0.156 0.000 0.815 395 N CB 1.336 39.886 38.487 0.106 0.000 1.514 395 N HN 0.783 nan 8.380 nan 0.000 0.523 396 G N -1.488 107.366 108.800 0.091 0.000 2.347 396 G HA2 0.073 4.032 3.960 -0.002 0.000 0.341 396 G HA3 0.073 4.032 3.960 -0.002 0.000 0.341 396 G C -2.709 172.219 174.900 0.047 0.000 1.287 396 G CA -0.423 44.700 45.100 0.039 0.000 0.984 396 G HN 0.571 nan 8.290 nan 0.000 0.526 397 P HA 0.152 nan 4.420 nan 0.000 0.253 397 P C 1.386 178.701 177.300 0.025 0.000 1.260 397 P CA 1.221 64.336 63.100 0.025 0.000 0.800 397 P CB 0.214 31.915 31.700 0.001 0.000 1.162 398 G N -1.021 107.790 108.800 0.018 0.000 2.920 398 G HA2 -0.144 3.815 3.960 -0.002 0.000 0.208 398 G HA3 -0.144 3.815 3.960 -0.002 0.000 0.208 398 G C 0.076 175.020 174.900 0.073 0.000 1.159 398 G CA -0.134 44.965 45.100 -0.002 0.000 0.784 398 G HN 0.244 nan 8.290 nan 0.000 0.535 399 Y N 1.330 121.639 120.300 0.016 0.000 2.465 399 Y HA 0.411 4.960 4.550 -0.001 0.000 0.331 399 Y C -0.447 175.468 175.900 0.025 0.000 1.102 399 Y CA -0.238 57.881 58.100 0.032 0.000 1.358 399 Y CB 0.774 39.255 38.460 0.034 0.000 1.213 399 Y HN -0.096 nan 8.280 nan 0.000 0.525 400 V N 7.560 127.282 119.914 -0.319 0.000 2.888 400 V HA 0.420 4.539 4.120 -0.002 0.000 0.309 400 V C -0.926 174.991 176.094 -0.295 0.000 1.114 400 V CA -1.188 61.015 62.300 -0.163 0.000 0.940 400 V CB 2.151 33.936 31.823 -0.063 0.000 1.021 400 V HN 0.614 nan 8.190 nan 0.000 0.426 401 L N 3.932 125.092 121.223 -0.104 0.000 2.376 401 L HA 0.583 4.921 4.340 -0.002 0.000 0.275 401 L C -0.350 176.515 176.870 -0.009 0.000 0.987 401 L CA -0.630 54.173 54.840 -0.063 0.000 0.828 401 L CB 1.879 43.937 42.059 -0.000 0.000 1.249 401 L HN 0.526 nan 8.230 nan 0.000 0.409 402 K N 3.369 123.762 120.400 -0.010 0.000 2.234 402 K HA 0.245 4.564 4.320 -0.002 0.000 0.277 402 K C -0.814 175.791 176.600 0.008 0.000 1.038 402 K CA -0.802 55.489 56.287 0.006 0.000 0.888 402 K CB 1.127 33.633 32.500 0.009 0.000 1.091 402 K HN 0.515 nan 8.250 nan 0.000 0.467 403 D N 2.458 122.867 120.400 0.014 0.000 2.740 403 D HA -0.198 4.441 4.640 -0.002 0.000 0.231 403 D C 0.896 177.204 176.300 0.014 0.000 1.194 403 D CA 1.708 55.717 54.000 0.014 0.000 0.673 403 D CB -0.995 39.813 40.800 0.013 0.000 0.995 403 D HN 1.114 nan 8.370 nan 0.000 0.411 404 G N -1.478 107.332 108.800 0.017 0.000 2.179 404 G HA2 -0.048 3.911 3.960 -0.002 0.000 0.260 404 G HA3 -0.048 3.911 3.960 -0.002 0.000 0.260 404 G C 0.312 175.219 174.900 0.011 0.000 0.977 404 G CA 0.621 45.733 45.100 0.020 0.000 0.641 404 G HN 1.322 nan 8.290 nan 0.000 0.533 405 A N -0.726 122.093 122.820 -0.002 0.000 2.498 405 A HA 0.855 5.173 4.320 -0.002 0.000 0.298 405 A C 0.156 177.715 177.584 -0.042 0.000 1.075 405 A CA -0.008 52.021 52.037 -0.013 0.000 0.714 405 A CB 1.079 20.077 19.000 -0.004 0.000 1.299 405 A HN 0.742 nan 8.150 nan 0.000 0.407 406 R N 1.458 121.925 120.500 -0.056 0.000 2.522 406 R HA 0.301 4.640 4.340 -0.002 0.000 0.284 406 R C -2.394 173.888 176.300 -0.031 0.000 1.032 406 R CA -1.068 54.984 56.100 -0.080 0.000 1.049 406 R CB 0.232 30.491 30.300 -0.069 0.000 0.956 406 R HN 0.428 nan 8.270 nan 0.000 0.422 407 P HA 0.021 nan 4.420 nan 0.000 0.275 407 P C -0.863 176.461 177.300 0.040 0.000 1.228 407 P CA -0.257 62.852 63.100 0.016 0.000 0.786 407 P CB 0.630 32.349 31.700 0.031 0.000 0.927 408 D N 0.455 120.879 120.400 0.040 0.000 2.361 408 D HA 0.231 4.870 4.640 -0.002 0.000 0.239 408 D C -0.829 175.503 176.300 0.054 0.000 1.200 408 D CA 0.125 54.153 54.000 0.047 0.000 0.915 408 D CB 0.809 41.628 40.800 0.032 0.000 1.170 408 D HN 0.038 nan 8.370 nan 0.000 0.444 409 V N 0.954 120.893 119.914 0.042 0.000 2.888 409 V HA 0.539 4.657 4.120 -0.002 0.000 0.309 409 V C -0.419 175.654 176.094 -0.035 0.000 1.114 409 V CA -0.270 62.035 62.300 0.007 0.000 0.940 409 V CB 2.001 33.843 31.823 0.032 0.000 1.021 409 V HN 0.811 nan 8.190 nan 0.000 0.426 410 T N 1.770 116.280 114.554 -0.073 0.000 2.936 410 T HA 0.503 4.852 4.350 -0.002 0.000 0.282 410 T C 0.761 175.395 174.700 -0.111 0.000 1.003 410 T CA -0.452 61.606 62.100 -0.070 0.000 1.005 410 T CB 1.672 70.508 68.868 -0.053 0.000 1.097 410 T HN 0.665 nan 8.240 nan 0.000 0.532 411 E N 0.823 120.977 120.200 -0.076 0.000 2.085 411 E HA -0.149 4.200 4.350 -0.002 0.000 0.194 411 E C 2.459 179.010 176.600 -0.081 0.000 0.994 411 E CA 1.813 58.171 56.400 -0.069 0.000 0.801 411 E CB -0.413 29.267 29.700 -0.033 0.000 0.743 411 E HN 0.842 nan 8.360 nan 0.000 0.453 412 S N 0.632 116.288 115.700 -0.072 0.000 2.383 412 S HA -0.177 4.292 4.470 -0.002 0.000 0.227 412 S C 2.031 176.564 174.600 -0.112 0.000 1.026 412 S CA 1.348 59.506 58.200 -0.070 0.000 0.981 412 S CB -0.174 62.998 63.200 -0.048 0.000 0.818 412 S HN 0.304 nan 8.310 nan 0.000 0.472 413 E N 1.921 122.031 120.200 -0.150 0.000 2.047 413 E HA -0.172 4.177 4.350 -0.002 0.000 0.191 413 E C 2.117 178.429 176.600 -0.479 0.000 0.987 413 E CA 1.518 57.788 56.400 -0.217 0.000 0.799 413 E CB -0.342 29.244 29.700 -0.189 0.000 0.752 413 E HN 0.744 nan 8.360 nan 0.000 0.449 414 S N -0.607 114.730 115.700 -0.604 0.000 2.447 414 S HA -0.027 4.442 4.470 -0.002 0.000 0.233 414 S C 1.964 176.426 174.600 -0.228 0.000 1.006 414 S CA 0.830 58.550 58.200 -0.800 0.000 0.957 414 S CB -0.155 62.793 63.200 -0.421 0.000 0.773 414 S HN 0.348 nan 8.310 nan 0.000 0.507 415 G N 0.882 109.606 108.800 -0.127 0.000 2.880 415 G HA2 0.167 4.126 3.960 -0.002 0.000 0.209 415 G HA3 0.167 4.126 3.960 -0.002 0.000 0.209 415 G C 0.403 175.190 174.900 -0.188 0.000 1.157 415 G CA 0.221 45.300 45.100 -0.034 0.000 0.779 415 G HN 0.581 nan 8.290 nan 0.000 0.539 416 S N 0.735 116.318 115.700 -0.195 0.000 2.564 416 S HA 0.302 4.771 4.470 -0.002 0.000 0.278 416 S C -1.011 173.312 174.600 -0.462 0.000 1.333 416 S CA -1.106 56.938 58.200 -0.261 0.000 1.048 416 S CB 1.634 64.768 63.200 -0.109 0.000 0.900 416 S HN -0.039 nan 8.310 nan 0.000 0.505 417 P HA 0.021 nan 4.420 nan 0.000 0.225 417 P C 0.330 177.430 177.300 -0.332 0.000 1.148 417 P CA 0.838 63.383 63.100 -0.925 0.000 0.779 417 P CB 0.106 31.333 31.700 -0.789 0.000 0.780 418 E N -2.652 117.446 120.200 -0.170 0.000 2.479 418 E HA 0.024 4.373 4.350 -0.002 0.000 0.193 418 E C 0.106 176.712 176.600 0.010 0.000 1.049 418 E CA -0.298 56.071 56.400 -0.052 0.000 0.870 418 E CB -0.695 28.995 29.700 -0.017 0.000 0.944 418 E HN 0.264 nan 8.360 nan 0.000 0.492 419 Y N 1.999 122.242 120.300 -0.096 0.000 2.526 419 Y HA 0.060 4.610 4.550 -0.001 0.000 0.330 419 Y C -0.066 175.857 175.900 0.038 0.000 1.156 419 Y CA -0.190 57.897 58.100 -0.022 0.000 1.419 419 Y CB 0.401 38.851 38.460 -0.016 0.000 1.250 419 Y HN -0.195 nan 8.280 nan 0.000 0.540 420 R N 5.459 125.536 120.500 -0.705 0.000 2.229 420 R HA 0.200 4.539 4.340 -0.002 0.000 0.332 420 R C -0.534 175.258 176.300 -0.846 0.000 0.989 420 R CA -0.892 54.884 56.100 -0.540 0.000 0.842 420 R CB 0.886 31.014 30.300 -0.287 0.000 1.119 420 R HN 0.679 nan 8.270 nan 0.000 0.456 421 Q N 2.020 121.658 119.800 -0.269 0.000 2.361 421 Q HA -0.013 4.326 4.340 -0.002 0.000 0.276 421 Q C -0.041 176.035 176.000 0.127 0.000 1.022 421 Q CA 0.542 56.388 55.803 0.071 0.000 0.898 421 Q CB 0.530 29.522 28.738 0.423 0.000 1.246 421 Q HN 0.354 nan 8.270 nan 0.000 0.410 422 Q N 0.581 120.473 119.800 0.153 0.000 2.474 422 Q HA 0.323 4.662 4.340 -0.002 0.000 0.256 422 Q C -0.297 175.835 176.000 0.220 0.000 1.048 422 Q CA 0.082 55.971 55.803 0.143 0.000 0.922 422 Q CB 0.731 29.537 28.738 0.115 0.000 1.288 422 Q HN 0.779 nan 8.270 nan 0.000 0.484 423 S N -1.003 114.834 115.700 0.228 0.000 2.697 423 S HA 0.660 5.129 4.470 -0.002 0.000 0.289 423 S C 0.061 174.851 174.600 0.316 0.000 1.149 423 S CA -0.365 57.997 58.200 0.270 0.000 0.850 423 S CB 1.341 64.705 63.200 0.273 0.000 1.151 423 S HN 0.617 nan 8.310 nan 0.000 0.491 424 A N 0.072 123.044 122.820 0.253 0.000 2.016 424 A HA 0.515 4.834 4.320 -0.002 0.000 0.217 424 A C 0.468 178.166 177.584 0.190 0.000 1.162 424 A CA 0.786 52.966 52.037 0.238 0.000 0.662 424 A CB -0.355 18.724 19.000 0.131 0.000 0.812 424 A HN 0.977 nan 8.150 nan 0.000 0.450 425 V N 1.555 121.512 119.914 0.072 0.000 2.612 425 V HA 0.319 4.437 4.120 -0.002 0.000 0.301 425 V C -2.892 173.089 176.094 -0.189 0.000 1.059 425 V CA -1.861 60.332 62.300 -0.179 0.000 0.886 425 V CB 2.233 34.013 31.823 -0.072 0.000 1.007 425 V HN 0.171 nan 8.190 nan 0.000 0.426 426 P HA 0.379 nan 4.420 nan 0.000 0.276 426 P C -1.095 176.153 177.300 -0.087 0.000 1.253 426 P CA 0.112 63.106 63.100 -0.177 0.000 0.766 426 P CB 0.968 32.522 31.700 -0.243 0.000 0.845 427 L N 2.646 123.859 121.223 -0.016 0.000 2.409 427 L HA 0.320 4.659 4.340 -0.002 0.000 0.262 427 L C 1.136 178.008 176.870 0.004 0.000 0.992 427 L CA -0.796 54.037 54.840 -0.011 0.000 0.817 427 L CB 2.077 44.138 42.059 0.003 0.000 1.350 427 L HN 0.118 nan 8.230 nan 0.000 0.411 428 D N 0.602 121.000 120.400 -0.003 0.000 2.149 428 D HA -0.089 4.549 4.640 -0.002 0.000 0.198 428 D C 0.018 176.319 176.300 0.002 0.000 0.990 428 D CA 1.587 55.587 54.000 0.000 0.000 0.839 428 D CB 0.403 41.199 40.800 -0.007 0.000 0.948 428 D HN 0.482 nan 8.370 nan 0.000 0.460 429 E N 0.416 120.614 120.200 -0.003 0.000 2.248 429 E HA 0.150 4.499 4.350 -0.002 0.000 0.267 429 E C -0.328 176.316 176.600 0.073 0.000 0.877 429 E CA -0.664 55.748 56.400 0.020 0.000 0.759 429 E CB 2.426 32.081 29.700 -0.075 0.000 1.182 429 E HN -0.043 nan 8.360 nan 0.000 0.418 430 E N 1.862 122.144 120.200 0.137 0.000 2.418 430 E HA 0.037 4.386 4.350 -0.002 0.000 0.261 430 E C -0.734 176.101 176.600 0.392 0.000 1.070 430 E CA 0.507 57.024 56.400 0.194 0.000 0.931 430 E CB 1.003 30.730 29.700 0.045 0.000 0.954 430 E HN 0.319 nan 8.360 nan 0.000 0.439 431 T N 2.825 117.583 114.554 0.340 0.000 2.928 431 T HA 0.228 4.577 4.350 -0.002 0.000 0.284 431 T C -0.309 174.668 174.700 0.461 0.000 1.008 431 T CA -0.376 61.908 62.100 0.308 0.000 1.057 431 T CB 0.344 69.321 68.868 0.182 0.000 1.018 431 T HN 0.397 nan 8.240 nan 0.000 0.493 432 H N 0.145 119.346 119.070 0.219 0.000 2.964 432 H HA 0.367 4.922 4.556 -0.001 0.000 0.368 432 H C 0.341 175.736 175.328 0.111 0.000 1.212 432 H CA -0.548 55.495 56.048 -0.009 0.000 1.421 432 H CB 0.438 30.123 29.762 -0.128 0.000 1.385 432 H HN 0.634 nan 8.280 nan 0.000 0.614 433 A N 0.477 123.453 122.820 0.259 0.000 2.380 433 A HA 0.505 4.824 4.320 -0.002 0.000 0.315 433 A C 1.069 178.778 177.584 0.207 0.000 1.101 433 A CA -0.151 52.019 52.037 0.223 0.000 0.771 433 A CB 1.306 20.437 19.000 0.219 0.000 1.287 433 A HN 0.847 nan 8.150 nan 0.000 0.436 434 G N 0.227 109.132 108.800 0.175 0.000 3.088 434 G HA2 0.242 4.201 3.960 -0.002 0.000 0.217 434 G HA3 0.242 4.201 3.960 -0.002 0.000 0.217 434 G C 0.459 175.442 174.900 0.138 0.000 1.159 434 G CA 0.390 45.592 45.100 0.171 0.000 0.760 434 G HN 0.815 nan 8.290 nan 0.000 0.550 435 E N 1.657 121.928 120.200 0.119 0.000 2.392 435 E HA 0.047 4.395 4.350 -0.002 0.000 0.256 435 E C -1.042 175.612 176.600 0.090 0.000 1.145 435 E CA -0.435 56.018 56.400 0.090 0.000 0.929 435 E CB 0.622 30.367 29.700 0.074 0.000 0.998 435 E HN -0.036 nan 8.360 nan 0.000 0.442 436 D N 0.590 121.030 120.400 0.067 0.000 2.449 436 D HA 0.129 4.768 4.640 -0.002 0.000 0.236 436 D C 0.195 176.520 176.300 0.041 0.000 1.149 436 D CA 0.076 54.108 54.000 0.054 0.000 0.878 436 D CB 0.787 41.603 40.800 0.027 0.000 1.198 436 D HN 0.413 nan 8.370 nan 0.000 0.446 437 V N -1.732 118.199 119.914 0.028 0.000 2.994 437 V HA 0.860 4.979 4.120 -0.002 0.000 0.318 437 V C -0.065 176.005 176.094 -0.040 0.000 1.085 437 V CA -1.180 61.125 62.300 0.008 0.000 0.998 437 V CB 1.558 33.385 31.823 0.006 0.000 1.063 437 V HN 0.582 nan 8.190 nan 0.000 0.447 438 A N 1.872 124.644 122.820 -0.080 0.000 2.302 438 A HA 0.774 5.093 4.320 -0.002 0.000 0.285 438 A C -0.297 177.141 177.584 -0.242 0.000 1.105 438 A CA -0.508 51.374 52.037 -0.259 0.000 0.816 438 A CB 0.899 19.602 19.000 -0.496 0.000 1.067 438 A HN 1.405 nan 8.150 nan 0.000 0.489 439 V N 1.685 121.418 119.914 -0.303 0.000 2.487 439 V HA 0.496 4.615 4.120 -0.002 0.000 0.298 439 V C -1.155 174.797 176.094 -0.237 0.000 1.028 439 V CA -0.219 62.006 62.300 -0.126 0.000 0.860 439 V CB 0.928 32.770 31.823 0.032 0.000 0.991 439 V HN 0.679 nan 8.190 nan 0.000 0.427 440 F N 2.713 122.691 119.950 0.046 0.000 2.469 440 F HA 0.871 5.397 4.527 -0.002 0.000 0.332 440 F C 0.413 176.377 175.800 0.273 0.000 1.103 440 F CA -0.537 57.501 58.000 0.063 0.000 0.979 440 F CB 2.058 40.897 39.000 -0.268 0.000 1.137 440 F HN 0.603 nan 8.300 nan 0.000 0.463 441 A N 3.651 126.864 122.820 0.656 0.000 2.515 441 A HA 0.957 5.276 4.320 -0.002 0.000 0.298 441 A C -1.008 176.909 177.584 0.554 0.000 1.059 441 A CA -0.939 51.481 52.037 0.638 0.000 0.698 441 A CB 2.022 21.274 19.000 0.420 0.000 1.289 441 A HN 0.922 nan 8.150 nan 0.000 0.404 442 R N 0.756 121.431 120.500 0.291 0.000 2.707 442 R HA 0.848 5.187 4.340 -0.002 0.000 0.272 442 R C 0.171 176.494 176.300 0.038 0.000 1.011 442 R CA -0.087 56.036 56.100 0.038 0.000 0.893 442 R CB 1.235 31.272 30.300 -0.439 0.000 1.233 442 R HN 2.569 nan 8.270 nan 0.000 0.464 443 G N 0.701 109.525 108.800 0.042 0.000 2.549 443 G HA2 -0.078 3.881 3.960 -0.002 0.000 0.404 443 G HA3 -0.078 3.881 3.960 -0.002 0.000 0.404 443 G C -2.850 172.068 174.900 0.030 0.000 1.292 443 G CA -0.846 44.266 45.100 0.019 0.000 0.935 443 G HN 0.556 nan 8.290 nan 0.000 0.512 444 P HA 0.320 nan 4.420 nan 0.000 0.263 444 P C 0.160 177.419 177.300 -0.068 0.000 1.195 444 P CA 0.834 63.919 63.100 -0.024 0.000 0.762 444 P CB 0.749 32.426 31.700 -0.038 0.000 0.799 445 Q N 1.360 121.061 119.800 -0.164 0.000 2.374 445 Q HA -0.267 4.072 4.340 -0.002 0.000 0.218 445 Q C 1.286 177.057 176.000 -0.380 0.000 0.691 445 Q CA 1.501 57.083 55.803 -0.368 0.000 1.340 445 Q CB -2.817 25.876 28.738 -0.075 0.000 1.498 445 Q HN 0.629 nan 8.270 nan 0.000 0.739 446 A N 0.960 123.662 122.820 -0.195 0.000 2.019 446 A HA -0.207 4.112 4.320 -0.002 0.000 0.219 446 A C 1.775 179.141 177.584 -0.364 0.000 1.164 446 A CA 1.749 53.757 52.037 -0.048 0.000 0.644 446 A CB -1.058 18.081 19.000 0.231 0.000 0.805 446 A HN 0.744 nan 8.150 nan 0.000 0.449 447 H N -0.767 117.896 119.070 -0.678 0.000 2.518 447 H HA 0.024 4.579 4.556 -0.002 0.000 0.289 447 H C 1.485 176.545 175.328 -0.447 0.000 1.051 447 H CA 1.066 56.424 56.048 -1.150 0.000 1.280 447 H CB -0.427 28.892 29.762 -0.737 0.000 1.380 447 H HN 0.467 nan 8.280 nan 0.000 0.566 448 L N 1.359 122.488 121.223 -0.156 0.000 2.376 448 L HA 0.019 4.358 4.340 -0.002 0.000 0.219 448 L C 0.649 177.712 176.870 0.322 0.000 1.133 448 L CA -0.024 54.877 54.840 0.101 0.000 0.816 448 L CB 0.148 42.237 42.059 0.050 0.000 0.933 448 L HN 0.059 nan 8.230 nan 0.000 0.449 449 V N 2.458 122.524 119.914 0.254 0.000 2.370 449 V HA 0.098 4.217 4.120 -0.002 0.000 0.257 449 V C -0.081 176.147 176.094 0.223 0.000 1.064 449 V CA -0.125 62.365 62.300 0.317 0.000 0.975 449 V CB -0.673 31.329 31.823 0.299 0.000 1.067 449 V HN 0.325 nan 8.190 nan 0.000 0.485 450 H N 3.190 122.222 119.070 -0.062 0.000 3.037 450 H HA 0.677 5.232 4.556 -0.002 0.000 0.355 450 H C 0.123 175.373 175.328 -0.130 0.000 1.263 450 H CA -0.132 55.885 56.048 -0.052 0.000 1.129 450 H CB 1.546 31.287 29.762 -0.036 0.000 1.861 450 H HN 0.858 nan 8.280 nan 0.000 0.546 451 G N 0.217 108.751 108.800 -0.443 0.000 2.539 451 G HA2 -0.196 3.763 3.960 -0.002 0.000 0.256 451 G HA3 -0.196 3.763 3.960 -0.002 0.000 0.256 451 G C -1.147 173.559 174.900 -0.323 0.000 1.233 451 G CA 0.086 44.920 45.100 -0.443 0.000 0.936 451 G HN 0.893 nan 8.290 nan 0.000 0.571 452 V N 2.236 121.976 119.914 -0.290 0.000 2.409 452 V HA 0.665 4.784 4.120 -0.002 0.000 0.291 452 V C -0.114 175.852 176.094 -0.214 0.000 1.020 452 V CA -0.505 61.682 62.300 -0.187 0.000 0.848 452 V CB 1.412 33.170 31.823 -0.109 0.000 0.990 452 V HN 0.741 nan 8.190 nan 0.000 0.430 453 Q N 2.253 121.943 119.800 -0.184 0.000 2.451 453 Q HA 0.504 4.843 4.340 -0.002 0.000 0.281 453 Q C -0.651 175.335 176.000 -0.023 0.000 1.099 453 Q CA -0.880 54.817 55.803 -0.176 0.000 0.806 453 Q CB 2.572 31.095 28.738 -0.357 0.000 1.419 453 Q HN 0.623 nan 8.270 nan 0.000 0.427 454 E N 1.332 121.553 120.200 0.034 0.000 2.418 454 E HA -0.089 4.260 4.350 -0.002 0.000 0.261 454 E C 0.637 177.310 176.600 0.120 0.000 1.070 454 E CA 0.192 56.635 56.400 0.071 0.000 0.931 454 E CB 0.750 30.497 29.700 0.079 0.000 0.954 454 E HN 0.595 nan 8.360 nan 0.000 0.439 455 Q N 1.418 121.269 119.800 0.084 0.000 2.291 455 Q HA -0.150 4.189 4.340 -0.002 0.000 0.206 455 Q C 1.588 177.724 176.000 0.227 0.000 0.976 455 Q CA 1.809 57.705 55.803 0.154 0.000 0.875 455 Q CB 0.018 28.835 28.738 0.132 0.000 0.927 455 Q HN 0.713 nan 8.270 nan 0.000 0.450 456 T N -1.841 112.834 114.554 0.201 0.000 2.929 456 T HA -0.182 4.167 4.350 -0.002 0.000 0.271 456 T C 1.372 176.302 174.700 0.383 0.000 1.085 456 T CA 0.874 63.135 62.100 0.268 0.000 1.125 456 T CB -0.547 68.467 68.868 0.243 0.000 0.874 456 T HN 0.368 nan 8.240 nan 0.000 0.494 457 F N 1.909 121.974 119.950 0.192 0.000 2.202 457 F HA -0.019 4.507 4.527 -0.002 0.000 0.301 457 F C 1.882 177.811 175.800 0.216 0.000 1.082 457 F CA 0.642 58.753 58.000 0.185 0.000 1.313 457 F CB -0.311 38.748 39.000 0.097 0.000 1.024 457 F HN 0.050 nan 8.300 nan 0.000 0.495 458 I N 0.524 121.281 120.570 0.312 0.000 2.163 458 I HA -0.311 3.858 4.170 -0.002 0.000 0.243 458 I C 2.746 178.965 176.117 0.171 0.000 1.085 458 I CA 1.581 63.029 61.300 0.247 0.000 1.347 458 I CB -2.118 36.063 38.000 0.302 0.000 1.044 458 I HN 0.214 nan 8.210 nan 0.000 0.408 459 A N -0.081 122.846 122.820 0.180 0.000 1.898 459 A HA -0.205 4.114 4.320 -0.002 0.000 0.216 459 A C 2.234 179.821 177.584 0.005 0.000 1.181 459 A CA 1.325 53.419 52.037 0.095 0.000 0.620 459 A CB -0.919 18.088 19.000 0.011 0.000 0.819 459 A HN 0.458 nan 8.150 nan 0.000 0.442 460 H N -1.426 117.649 119.070 0.009 0.000 2.389 460 H HA -0.067 4.488 4.556 -0.002 0.000 0.299 460 H C 2.314 177.547 175.328 -0.158 0.000 1.081 460 H CA 1.612 57.669 56.048 0.016 0.000 1.345 460 H CB -0.361 29.383 29.762 -0.030 0.000 1.393 460 H HN 0.321 nan 8.280 nan 0.000 0.520 461 V N 1.195 120.929 119.914 -0.300 0.000 2.427 461 V HA -0.234 3.885 4.120 -0.002 0.000 0.248 461 V C 2.288 178.382 176.094 0.000 0.000 1.051 461 V CA 1.297 63.429 62.300 -0.280 0.000 1.048 461 V CB -0.335 31.233 31.823 -0.425 0.000 0.666 461 V HN 0.305 nan 8.190 nan 0.000 0.456 462 M N -0.437 119.192 119.600 0.048 0.000 2.132 462 M HA -0.082 4.397 4.480 -0.002 0.000 0.263 462 M C 2.362 178.738 176.300 0.127 0.000 1.065 462 M CA 2.018 57.381 55.300 0.106 0.000 1.122 462 M CB -0.601 32.105 32.600 0.176 0.000 1.365 462 M HN 0.441 nan 8.290 nan 0.000 0.411 463 A N 0.299 123.215 122.820 0.160 0.000 1.877 463 A HA -0.204 4.114 4.320 -0.002 0.000 0.216 463 A C 2.015 179.745 177.584 0.242 0.000 1.186 463 A CA 1.533 53.696 52.037 0.210 0.000 0.620 463 A CB -1.011 18.145 19.000 0.259 0.000 0.822 463 A HN 0.528 nan 8.150 nan 0.000 0.443 464 F N 1.095 121.078 119.950 0.056 0.000 2.075 464 F HA -0.045 4.481 4.527 -0.002 0.000 0.297 464 F C 2.508 178.272 175.800 -0.060 0.000 1.113 464 F CA 1.317 59.241 58.000 -0.127 0.000 1.218 464 F CB -0.620 38.065 39.000 -0.525 0.000 0.984 464 F HN 0.243 nan 8.300 nan 0.000 0.472 465 A N 0.355 123.100 122.820 -0.125 0.000 1.948 465 A HA -0.109 4.210 4.320 -0.002 0.000 0.220 465 A C 2.165 179.620 177.584 -0.216 0.000 1.177 465 A CA 1.936 53.853 52.037 -0.200 0.000 0.636 465 A CB -1.536 17.442 19.000 -0.036 0.000 0.815 465 A HN 0.576 nan 8.150 nan 0.000 0.449 466 A N -2.607 120.141 122.820 -0.121 0.000 2.345 466 A HA 0.391 4.710 4.320 -0.002 0.000 0.225 466 A C 0.987 178.521 177.584 -0.084 0.000 1.243 466 A CA 0.547 52.534 52.037 -0.083 0.000 0.875 466 A CB -1.072 17.919 19.000 -0.015 0.000 0.929 466 A HN 1.058 nan 8.150 nan 0.000 0.502 467 c N -0.760 117.759 118.600 -0.136 0.000 4.350 467 c HA -0.138 4.431 4.570 -0.002 0.000 0.302 467 c C 0.551 174.641 174.090 -0.001 0.000 1.390 467 c CA 0.043 56.318 56.329 -0.090 0.000 2.016 467 c CB -3.220 39.226 42.510 -0.107 0.000 1.271 467 c HN 0.576 nan 8.230 nan 0.000 0.760 468 L N 0.047 121.298 121.223 0.046 0.000 2.375 468 L HA 0.630 4.969 4.340 -0.002 0.000 0.268 468 L C 1.017 177.913 176.870 0.043 0.000 1.058 468 L CA 0.250 55.115 54.840 0.042 0.000 0.803 468 L CB 0.429 42.516 42.059 0.047 0.000 1.212 468 L HN 0.459 nan 8.230 nan 0.000 0.451 469 E N 2.570 122.761 120.200 -0.016 0.000 2.653 469 E HA -0.013 4.336 4.350 -0.002 0.000 0.264 469 E C -2.046 174.457 176.600 -0.162 0.000 0.949 469 E CA -0.790 55.560 56.400 -0.082 0.000 0.953 469 E CB -0.685 28.974 29.700 -0.068 0.000 0.925 469 E HN 0.513 nan 8.360 nan 0.000 0.475 470 P HA 0.106 nan 4.420 nan 0.000 0.253 470 P C -0.757 176.259 177.300 -0.474 0.000 1.459 470 P CA 0.320 63.156 63.100 -0.440 0.000 0.908 470 P CB -0.288 31.118 31.700 -0.489 0.000 1.470 471 Y N -0.109 120.241 120.300 0.084 0.000 2.736 471 Y HA 0.114 4.663 4.550 -0.002 0.000 0.293 471 Y C 2.007 177.924 175.900 0.029 0.000 1.062 471 Y CA -0.341 57.826 58.100 0.112 0.000 1.247 471 Y CB -0.134 38.459 38.460 0.223 0.000 1.200 471 Y HN -0.050 nan 8.280 nan 0.000 0.552 472 T N -2.718 111.887 114.554 0.085 0.000 2.881 472 T HA -0.137 4.212 4.350 -0.002 0.000 0.270 472 T C 1.567 176.294 174.700 0.045 0.000 1.068 472 T CA 0.973 63.098 62.100 0.041 0.000 1.131 472 T CB -0.022 68.855 68.868 0.015 0.000 0.871 472 T HN 0.375 nan 8.240 nan 0.000 0.479 473 A N 1.465 124.334 122.820 0.081 0.000 2.929 473 A HA 0.464 4.783 4.320 -0.002 0.000 0.279 473 A C 1.158 178.814 177.584 0.120 0.000 1.418 473 A CA -0.573 51.514 52.037 0.084 0.000 1.035 473 A CB -1.789 17.264 19.000 0.088 0.000 1.047 473 A HN 0.836 nan 8.150 nan 0.000 0.609 474 c N -1.584 117.059 118.600 0.071 0.000 2.727 474 c HA 0.361 4.930 4.570 -0.002 0.000 0.401 474 c C 0.734 174.840 174.090 0.026 0.000 1.294 474 c CA -0.120 56.208 56.329 -0.001 0.000 2.134 474 c CB -0.055 42.211 42.510 -0.407 0.000 2.724 474 c HN 0.648 nan 8.230 nan 0.000 0.677 475 D N 0.528 120.985 120.400 0.095 0.000 2.894 475 D HA 0.363 5.002 4.640 -0.002 0.000 0.248 475 D C -0.203 176.111 176.300 0.023 0.000 1.291 475 D CA -0.148 53.893 54.000 0.068 0.000 0.840 475 D CB -0.298 40.563 40.800 0.100 0.000 1.044 475 D HN 0.409 nan 8.370 nan 0.000 0.484 476 L N 0.837 122.034 121.223 -0.042 0.000 2.334 476 L HA 0.654 4.993 4.340 -0.002 0.000 0.275 476 L C 0.635 177.482 176.870 -0.038 0.000 1.036 476 L CA -1.263 53.545 54.840 -0.054 0.000 0.807 476 L CB 1.066 43.035 42.059 -0.149 0.000 1.231 476 L HN 0.011 nan 8.230 nan 0.000 0.438 477 A N 3.750 126.558 122.820 -0.021 0.000 2.346 477 A HA 0.603 4.922 4.320 -0.002 0.000 0.252 477 A C -2.240 175.326 177.584 -0.029 0.000 1.089 477 A CA -0.937 51.090 52.037 -0.016 0.000 0.797 477 A CB -0.696 18.302 19.000 -0.004 0.000 1.047 477 A HN 0.584 nan 8.150 nan 0.000 0.494 478 P HA 0.194 nan 4.420 nan 0.000 0.269 478 P C -2.468 174.815 177.300 -0.029 0.000 1.217 478 P CA -0.732 62.352 63.100 -0.027 0.000 0.783 478 P CB -0.455 31.235 31.700 -0.017 0.000 0.898 479 P HA 0.015 nan 4.420 nan 0.000 0.265 479 P C -0.410 176.877 177.300 -0.022 0.000 1.187 479 P CA 0.442 63.521 63.100 -0.035 0.000 0.766 479 P CB 0.123 31.797 31.700 -0.044 0.000 0.820 480 A N 3.225 126.034 122.820 -0.017 0.000 2.498 480 A HA 0.490 4.809 4.320 -0.002 0.000 0.239 480 A C 0.981 178.559 177.584 -0.009 0.000 1.068 480 A CA 1.040 53.072 52.037 -0.009 0.000 0.766 480 A CB -1.151 17.846 19.000 -0.005 0.000 1.003 480 A HN 0.867 nan 8.150 nan 0.000 0.497 481 G N 0.000 108.798 108.800 -0.004 0.000 5.446 481 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 481 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 481 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 481 G HN 0.000 nan 8.290 nan 0.000 0.925