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 3eh0_1_B DATA FIRST_RESID 1 DATA SEQUENCE MASIRLADLA QQLDAELHGD GDIVITGVAS MQSAQTGHIT FMVNPKYREH DATA SEQUENCE LGLCQASAVV MTQDDLPFAK SAALVVKNPY LTYARMAQIL DTTPQPAQNI DATA SEQUENCE APSAVIDATA KLGNNVSIGA NAVIESGVEL GDNVIIGAGC FVGKNSKIGA DATA SEQUENCE GSRLWANVTI YHEIQIGQNC LIQSGTVVGA DGFGYANDRG NWVKIPQIGR DATA SEQUENCE VIIGDRVEIG ACTTIDRGAL DDTIIGNGVI IDNQCQIAHN VVIGDNTAVA DATA SEQUENCE GGVIMAGSLK IGRYCMIGGA SVINGHMEIC DKVTVTGMGM VMRPITEPGV DATA SEQUENCE YSSGIPLQPN KVWRKTAALV MNIDDMSKRL KSLERKVNQQ D 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.308 176.300 0.013 0.000 1.140 1 M CA 0.000 55.306 55.300 0.009 0.000 0.988 1 M CB 0.000 32.606 32.600 0.009 0.000 1.302 2 A N 1.126 123.955 122.820 0.015 0.000 1.892 2 A HA -0.068 4.257 4.320 0.008 0.000 0.218 2 A C 1.122 178.718 177.584 0.020 0.000 1.188 2 A CA 2.144 54.193 52.037 0.020 0.000 0.631 2 A CB -0.639 18.373 19.000 0.020 0.000 0.822 2 A HN 0.602 nan 8.150 nan 0.000 0.447 3 S N -0.796 114.912 115.700 0.013 0.000 2.501 3 S HA 0.694 5.169 4.470 0.008 0.000 0.301 3 S C -0.310 174.297 174.600 0.012 0.000 1.096 3 S CA -0.305 57.902 58.200 0.012 0.000 1.063 3 S CB 1.367 64.569 63.200 0.003 0.000 1.042 3 S HN 0.892 nan 8.310 nan 0.000 0.494 4 I N -1.089 119.489 120.570 0.015 0.000 3.239 4 I HA 0.719 4.893 4.170 0.008 0.000 0.314 4 I C -0.649 175.476 176.117 0.014 0.000 1.126 4 I CA -1.759 59.549 61.300 0.013 0.000 0.973 4 I CB 1.748 39.756 38.000 0.013 0.000 1.252 4 I HN 0.498 nan 8.210 nan 0.000 0.463 5 R N 0.774 121.282 120.500 0.013 0.000 2.532 5 R HA 0.375 4.720 4.340 0.008 0.000 0.272 5 R C 0.634 176.945 176.300 0.019 0.000 1.032 5 R CA -0.784 55.324 56.100 0.014 0.000 1.089 5 R CB 1.089 31.395 30.300 0.010 0.000 1.098 5 R HN 0.623 nan 8.270 nan 0.000 0.526 6 L N 2.359 123.595 121.223 0.022 0.000 2.046 6 L HA -0.111 4.234 4.340 0.008 0.000 0.208 6 L C 1.971 178.855 176.870 0.023 0.000 1.077 6 L CA 2.184 57.041 54.840 0.029 0.000 0.747 6 L CB -0.747 41.332 42.059 0.034 0.000 0.896 6 L HN 0.870 nan 8.230 nan 0.000 0.432 7 A N -0.809 122.020 122.820 0.016 0.000 1.877 7 A HA -0.222 4.103 4.320 0.008 0.000 0.216 7 A C 1.969 179.558 177.584 0.008 0.000 1.186 7 A CA 1.907 53.949 52.037 0.009 0.000 0.620 7 A CB -0.860 18.142 19.000 0.003 0.000 0.822 7 A HN 0.499 nan 8.150 nan 0.000 0.443 8 D N -0.679 119.726 120.400 0.009 0.000 2.144 8 D HA -0.103 4.542 4.640 0.008 0.000 0.199 8 D C 1.741 178.047 176.300 0.010 0.000 0.984 8 D CA 1.010 55.014 54.000 0.008 0.000 0.834 8 D CB -0.264 40.540 40.800 0.007 0.000 0.955 8 D HN 0.350 nan 8.370 nan 0.000 0.465 9 L N 0.449 121.681 121.223 0.015 0.000 2.109 9 L HA 0.098 4.443 4.340 0.008 0.000 0.207 9 L C 2.033 178.914 176.870 0.019 0.000 1.086 9 L CA 1.251 56.102 54.840 0.018 0.000 0.760 9 L CB -0.720 41.355 42.059 0.027 0.000 0.910 9 L HN -0.026 nan 8.230 nan 0.000 0.437 10 A N -0.889 121.944 122.820 0.021 0.000 1.883 10 A HA -0.304 4.021 4.320 0.008 0.000 0.217 10 A C 2.192 179.783 177.584 0.013 0.000 1.186 10 A CA 2.043 54.093 52.037 0.021 0.000 0.624 10 A CB -0.664 18.347 19.000 0.018 0.000 0.822 10 A HN 0.631 nan 8.150 nan 0.000 0.444 11 Q N -0.832 118.972 119.800 0.007 0.000 2.077 11 Q HA -0.279 4.065 4.340 0.008 0.000 0.206 11 Q C 2.303 178.305 176.000 0.003 0.000 0.989 11 Q CA 2.077 57.882 55.803 0.004 0.000 0.853 11 Q CB -0.234 28.505 28.738 0.002 0.000 0.907 11 Q HN 0.801 nan 8.270 nan 0.000 0.418 12 Q N -0.249 119.553 119.800 0.004 0.000 2.297 12 Q HA -0.033 4.312 4.340 0.008 0.000 0.204 12 Q C 1.739 177.738 176.000 -0.001 0.000 0.962 12 Q CA 0.647 56.450 55.803 0.000 0.000 0.879 12 Q CB 0.227 28.965 28.738 -0.001 0.000 0.947 12 Q HN 0.367 nan 8.270 nan 0.000 0.462 13 L N -0.165 121.061 121.223 0.004 0.000 2.554 13 L HA 0.056 4.401 4.340 0.008 0.000 0.225 13 L C -0.031 176.844 176.870 0.008 0.000 1.104 13 L CA -0.057 54.786 54.840 0.004 0.000 0.866 13 L CB 0.433 42.500 42.059 0.013 0.000 1.047 13 L HN 0.170 nan 8.230 nan 0.000 0.468 14 D N 0.420 120.826 120.400 0.010 0.000 2.775 14 D HA -0.151 4.493 4.640 0.008 0.000 0.235 14 D C -0.180 176.132 176.300 0.021 0.000 1.120 14 D CA 0.757 54.764 54.000 0.012 0.000 0.708 14 D CB -0.583 40.222 40.800 0.009 0.000 1.084 14 D HN 0.334 nan 8.370 nan 0.000 0.434 15 A N 0.597 123.433 122.820 0.026 0.000 2.356 15 A HA 0.668 4.993 4.320 0.008 0.000 0.323 15 A C -0.014 177.592 177.584 0.036 0.000 1.119 15 A CA -0.681 51.381 52.037 0.042 0.000 0.790 15 A CB 1.057 20.090 19.000 0.054 0.000 1.273 15 A HN 0.198 nan 8.150 nan 0.000 0.452 16 E N 1.085 121.317 120.200 0.054 0.000 2.265 16 E HA 0.219 4.574 4.350 0.008 0.000 0.272 16 E C -0.458 176.150 176.600 0.014 0.000 1.067 16 E CA -0.348 56.060 56.400 0.014 0.000 0.900 16 E CB 0.682 30.409 29.700 0.045 0.000 1.017 16 E HN 0.501 nan 8.360 nan 0.000 0.431 17 L N 3.247 124.439 121.223 -0.052 0.000 2.485 17 L HA 0.002 4.347 4.340 0.008 0.000 0.275 17 L C 0.019 176.787 176.870 -0.170 0.000 1.207 17 L CA 1.001 55.818 54.840 -0.038 0.000 0.855 17 L CB 0.284 42.321 42.059 -0.038 0.000 1.114 17 L HN 0.600 nan 8.230 nan 0.000 0.485 18 H N 1.870 120.958 119.070 0.030 0.000 3.643 18 H HA 0.358 4.919 4.556 0.008 0.000 0.256 18 H C 0.798 176.142 175.328 0.026 0.000 1.107 18 H CA 0.341 56.406 56.048 0.028 0.000 1.175 18 H CB 0.708 30.490 29.762 0.032 0.000 1.519 18 H HN 0.767 nan 8.280 nan 0.000 0.565 19 G N -0.464 108.410 108.800 0.124 0.000 2.773 19 G HA2 0.065 4.030 3.960 0.008 0.000 0.186 19 G HA3 0.065 4.030 3.960 0.008 0.000 0.186 19 G C -0.690 174.237 174.900 0.046 0.000 1.411 19 G CA -0.357 44.791 45.100 0.080 0.000 1.054 19 G HN 0.189 nan 8.290 nan 0.000 0.579 20 D N -0.412 120.010 120.400 0.037 0.000 2.343 20 D HA 0.333 4.978 4.640 0.008 0.000 0.255 20 D C 1.505 177.818 176.300 0.021 0.000 1.187 20 D CA 0.193 54.208 54.000 0.024 0.000 0.875 20 D CB 0.979 41.792 40.800 0.021 0.000 1.136 20 D HN 0.319 nan 8.370 nan 0.000 0.469 21 G N 3.078 111.885 108.800 0.013 0.000 2.708 21 G HA2 -0.161 3.804 3.960 0.008 0.000 0.210 21 G HA3 -0.161 3.804 3.960 0.008 0.000 0.210 21 G C 0.683 175.590 174.900 0.011 0.000 1.141 21 G CA 0.084 45.191 45.100 0.011 0.000 0.788 21 G HN 0.483 nan 8.290 nan 0.000 0.531 22 D N 0.007 120.414 120.400 0.012 0.000 2.431 22 D HA 0.126 4.771 4.640 0.008 0.000 0.213 22 D C 0.900 177.207 176.300 0.011 0.000 1.130 22 D CA -0.520 53.486 54.000 0.010 0.000 0.834 22 D CB 0.539 41.343 40.800 0.007 0.000 0.985 22 D HN 0.082 nan 8.370 nan 0.000 0.504 23 I N 1.904 122.483 120.570 0.015 0.000 2.906 23 I HA -0.113 4.062 4.170 0.008 0.000 0.301 23 I C 0.647 176.771 176.117 0.012 0.000 1.221 23 I CA 0.237 61.546 61.300 0.015 0.000 1.435 23 I CB -0.148 37.866 38.000 0.023 0.000 1.345 23 I HN -0.253 nan 8.210 nan 0.000 0.558 24 V N 7.788 127.705 119.914 0.005 0.000 2.405 24 V HA 0.169 4.294 4.120 0.008 0.000 0.264 24 V C 0.566 176.659 176.094 -0.002 0.000 1.048 24 V CA -0.387 61.914 62.300 0.001 0.000 0.966 24 V CB 0.798 32.618 31.823 -0.006 0.000 1.015 24 V HN 0.327 nan 8.190 nan 0.000 0.477 25 I N 5.622 126.198 120.570 0.010 0.000 2.331 25 I HA 0.289 4.464 4.170 0.008 0.000 0.292 25 I C 1.338 177.465 176.117 0.016 0.000 0.998 25 I CA 0.037 61.347 61.300 0.018 0.000 1.267 25 I CB 1.521 39.548 38.000 0.045 0.000 1.386 25 I HN 0.746 nan 8.210 nan 0.000 0.476 26 T N 1.542 116.096 114.554 -0.000 0.000 3.034 26 T HA 0.402 4.757 4.350 0.008 0.000 0.248 26 T C 0.732 175.480 174.700 0.080 0.000 1.040 26 T CA 0.205 62.311 62.100 0.009 0.000 1.107 26 T CB 0.762 69.601 68.868 -0.049 0.000 0.932 26 T HN 0.697 nan 8.240 nan 0.000 0.474 27 G N 0.404 109.307 108.800 0.171 0.000 2.600 27 G HA2 0.531 4.496 3.960 0.008 0.000 0.293 27 G HA3 0.531 4.496 3.960 0.008 0.000 0.293 27 G C -1.690 173.385 174.900 0.292 0.000 1.408 27 G CA -0.607 44.642 45.100 0.248 0.000 0.782 27 G HN 0.230 nan 8.290 nan 0.000 0.482 28 V N -0.120 119.909 119.914 0.191 0.000 2.743 28 V HA 0.839 4.964 4.120 0.008 0.000 0.301 28 V C 0.750 176.851 176.094 0.012 0.000 1.057 28 V CA 0.371 62.769 62.300 0.163 0.000 1.006 28 V CB 0.957 32.913 31.823 0.222 0.000 1.024 28 V HN 1.592 nan 8.190 nan 0.000 0.473 29 A N 2.015 124.816 122.820 -0.031 0.000 2.568 29 A HA 0.830 5.155 4.320 0.008 0.000 0.291 29 A C -0.294 177.239 177.584 -0.084 0.000 1.159 29 A CA -0.164 51.780 52.037 -0.154 0.000 0.679 29 A CB 1.415 20.155 19.000 -0.434 0.000 1.285 29 A HN 1.076 nan 8.150 nan 0.000 0.428 30 S N -0.350 115.275 115.700 -0.126 0.000 2.601 30 S HA 0.426 4.901 4.470 0.008 0.000 0.271 30 S C 1.194 175.690 174.600 -0.172 0.000 1.305 30 S CA 0.002 58.092 58.200 -0.184 0.000 1.022 30 S CB 0.596 63.703 63.200 -0.155 0.000 0.940 30 S HN 0.652 nan 8.310 nan 0.000 0.525 31 M N 1.014 120.484 119.600 -0.218 0.000 2.089 31 M HA -0.262 4.222 4.480 0.008 0.000 0.257 31 M C 2.290 178.523 176.300 -0.112 0.000 1.071 31 M CA 2.079 57.291 55.300 -0.147 0.000 1.096 31 M CB -0.624 31.885 32.600 -0.153 0.000 1.330 31 M HN 0.797 nan 8.290 nan 0.000 0.403 32 Q N -0.291 119.428 119.800 -0.135 0.000 2.096 32 Q HA -0.134 4.211 4.340 0.008 0.000 0.204 32 Q C 1.997 177.947 176.000 -0.083 0.000 0.982 32 Q CA 2.191 57.923 55.803 -0.118 0.000 0.850 32 Q CB -0.330 28.328 28.738 -0.135 0.000 0.901 32 Q HN 0.620 nan 8.270 nan 0.000 0.422 33 S N -0.928 114.721 115.700 -0.085 0.000 2.556 33 S HA 0.479 4.954 4.470 0.008 0.000 0.216 33 S C 0.775 175.347 174.600 -0.046 0.000 0.970 33 S CA -0.161 58.000 58.200 -0.064 0.000 0.912 33 S CB 0.161 63.317 63.200 -0.074 0.000 0.790 33 S HN 0.314 nan 8.310 nan 0.000 0.504 34 A N 1.516 124.310 122.820 -0.044 0.000 2.540 34 A HA 0.419 4.744 4.320 0.008 0.000 0.239 34 A C 0.326 177.997 177.584 0.145 0.000 1.061 34 A CA 0.100 52.156 52.037 0.031 0.000 0.758 34 A CB 0.138 19.159 19.000 0.034 0.000 0.991 34 A HN 0.584 nan 8.150 nan 0.000 0.502 35 Q N -0.281 119.739 119.800 0.367 0.000 2.873 35 Q HA 0.446 4.791 4.340 0.008 0.000 0.297 35 Q C -0.505 175.553 176.000 0.097 0.000 1.064 35 Q CA -0.868 55.056 55.803 0.201 0.000 0.816 35 Q CB 1.565 30.409 28.738 0.177 0.000 1.481 35 Q HN 0.723 nan 8.270 nan 0.000 0.488 36 T N 0.339 114.895 114.554 0.003 0.000 2.902 36 T HA 0.310 4.665 4.350 0.008 0.000 0.301 36 T C 0.863 175.485 174.700 -0.130 0.000 1.012 36 T CA 1.110 63.190 62.100 -0.033 0.000 1.151 36 T CB 0.229 69.082 68.868 -0.026 0.000 0.946 36 T HN 0.904 nan 8.240 nan 0.000 0.542 37 G N 2.280 111.023 108.800 -0.095 0.000 2.213 37 G HA2 -0.189 3.776 3.960 0.008 0.000 0.226 37 G HA3 -0.189 3.776 3.960 0.008 0.000 0.226 37 G C -0.068 174.760 174.900 -0.121 0.000 0.992 37 G CA -0.301 44.718 45.100 -0.134 0.000 0.632 37 G HN 0.835 nan 8.290 nan 0.000 0.511 38 H N -0.291 118.800 119.070 0.035 0.000 2.481 38 H HA 0.700 5.261 4.556 0.007 0.000 0.339 38 H C 0.158 175.519 175.328 0.055 0.000 1.131 38 H CA -0.242 55.833 56.048 0.045 0.000 1.301 38 H CB 2.096 31.883 29.762 0.040 0.000 1.476 38 H HN 0.306 nan 8.280 nan 0.000 0.529 39 I N 1.318 122.021 120.570 0.222 0.000 2.525 39 I HA 0.338 4.513 4.170 0.008 0.000 0.301 39 I C -0.249 175.973 176.117 0.176 0.000 0.992 39 I CA -0.040 61.361 61.300 0.167 0.000 1.162 39 I CB 1.626 39.713 38.000 0.145 0.000 1.332 39 I HN 0.557 nan 8.210 nan 0.000 0.458 40 T N 5.235 119.885 114.554 0.160 0.000 2.716 40 T HA 0.706 5.061 4.350 0.008 0.000 0.286 40 T C -1.429 173.419 174.700 0.247 0.000 1.052 40 T CA -0.474 61.716 62.100 0.151 0.000 1.024 40 T CB 1.267 70.137 68.868 0.005 0.000 1.349 40 T HN 0.449 nan 8.240 nan 0.000 0.525 41 F N 0.226 120.172 119.950 -0.008 0.000 2.645 41 F HA 0.776 5.308 4.527 0.007 0.000 0.310 41 F C -1.184 174.622 175.800 0.010 0.000 1.102 41 F CA -1.475 56.530 58.000 0.009 0.000 0.952 41 F CB 1.573 40.578 39.000 0.009 0.000 1.326 41 F HN 0.530 nan 8.300 nan 0.000 0.456 42 M N 2.642 122.288 119.600 0.077 0.000 2.053 42 M HA 0.486 4.971 4.480 0.008 0.000 0.297 42 M C -0.119 176.280 176.300 0.166 0.000 0.921 42 M CA -0.942 54.365 55.300 0.012 0.000 0.918 42 M CB 1.753 34.355 32.600 0.003 0.000 1.499 42 M HN 0.693 nan 8.290 nan 0.000 0.422 43 V N -0.745 119.335 119.914 0.278 0.000 3.141 43 V HA 0.013 4.138 4.120 0.008 0.000 0.265 43 V C 0.794 176.910 176.094 0.036 0.000 1.126 43 V CA 0.494 62.921 62.300 0.212 0.000 1.141 43 V CB -1.201 30.791 31.823 0.281 0.000 0.743 43 V HN 0.880 nan 8.190 nan 0.000 0.492 44 N N 2.308 120.999 118.700 -0.015 0.000 2.356 44 N HA 0.086 4.831 4.740 0.008 0.000 0.252 44 N C -1.384 173.953 175.510 -0.287 0.000 1.241 44 N CA -0.912 52.025 53.050 -0.189 0.000 0.861 44 N CB 0.751 39.179 38.487 -0.097 0.000 1.075 44 N HN 0.196 nan 8.380 nan 0.000 0.461 45 P HA -0.178 nan 4.420 nan 0.000 0.212 45 P C 0.764 177.854 177.300 -0.351 0.000 1.178 45 P CA 2.338 65.236 63.100 -0.336 0.000 0.915 45 P CB 0.297 31.782 31.700 -0.359 0.000 0.788 46 K N -3.989 116.126 120.400 -0.475 0.000 2.517 46 K HA 0.145 4.470 4.320 0.008 0.000 0.210 46 K C 0.900 177.387 176.600 -0.188 0.000 1.166 46 K CA -0.057 56.033 56.287 -0.328 0.000 1.030 46 K CB -0.020 32.320 32.500 -0.267 0.000 0.974 46 K HN -0.011 nan 8.250 nan 0.000 0.585 47 Y N 3.152 123.370 120.300 -0.138 0.000 2.578 47 Y HA 0.095 4.650 4.550 0.008 0.000 0.297 47 Y C 1.834 177.642 175.900 -0.152 0.000 1.176 47 Y CA -0.140 57.913 58.100 -0.079 0.000 1.315 47 Y CB -0.483 37.977 38.460 -0.001 0.000 1.031 47 Y HN 0.167 nan 8.280 nan 0.000 0.524 48 R N -0.173 120.258 120.500 -0.116 0.000 2.316 48 R HA -0.069 4.276 4.340 0.008 0.000 0.202 48 R C 1.426 177.642 176.300 -0.139 0.000 1.029 48 R CA 0.823 56.828 56.100 -0.159 0.000 1.018 48 R CB -0.449 29.630 30.300 -0.370 0.000 0.888 48 R HN 0.316 nan 8.270 nan 0.000 0.471 49 E N 0.888 120.921 120.200 -0.279 0.000 2.118 49 E HA -0.158 4.197 4.350 0.008 0.000 0.195 49 E C 0.635 177.069 176.600 -0.276 0.000 0.992 49 E CA 0.998 57.190 56.400 -0.348 0.000 0.804 49 E CB 0.097 29.364 29.700 -0.721 0.000 0.741 49 E HN 0.592 nan 8.360 nan 0.000 0.458 50 H N -0.799 118.300 119.070 0.048 0.000 2.487 50 H HA 0.146 4.707 4.556 0.008 0.000 0.290 50 H C 1.549 176.887 175.328 0.017 0.000 1.081 50 H CA -0.023 56.037 56.048 0.020 0.000 1.116 50 H CB 0.236 29.987 29.762 -0.018 0.000 1.560 50 H HN 0.156 nan 8.280 nan 0.000 0.548 51 L N -0.115 121.169 121.223 0.101 0.000 2.141 51 L HA -0.029 4.315 4.340 0.008 0.000 0.209 51 L C 2.650 179.562 176.870 0.071 0.000 1.094 51 L CA 1.102 55.990 54.840 0.080 0.000 0.763 51 L CB -0.391 41.714 42.059 0.076 0.000 0.908 51 L HN 0.334 nan 8.230 nan 0.000 0.437 52 G N 0.276 109.121 108.800 0.074 0.000 2.469 52 G HA2 -0.230 3.735 3.960 0.008 0.000 0.220 52 G HA3 -0.230 3.735 3.960 0.008 0.000 0.220 52 G C 1.519 176.448 174.900 0.049 0.000 1.136 52 G CA 0.663 45.798 45.100 0.059 0.000 0.759 52 G HN 0.313 nan 8.290 nan 0.000 0.562 53 L N -0.055 121.201 121.223 0.055 0.000 2.585 53 L HA 0.250 4.595 4.340 0.008 0.000 0.226 53 L C 1.253 178.136 176.870 0.021 0.000 1.113 53 L CA -0.772 54.088 54.840 0.033 0.000 0.876 53 L CB 0.185 42.258 42.059 0.023 0.000 1.072 53 L HN 0.204 nan 8.230 nan 0.000 0.468 54 C N 1.199 120.517 119.300 0.030 0.000 2.648 54 C HA 0.048 4.513 4.460 0.008 0.000 0.419 54 C C 1.667 176.672 174.990 0.026 0.000 1.352 54 C CA -0.294 58.735 59.018 0.018 0.000 1.816 54 C CB 0.384 28.137 27.740 0.023 0.000 2.598 54 C HN 0.412 nan 8.230 nan 0.000 0.598 55 Q N 3.329 123.144 119.800 0.026 0.000 2.282 55 Q HA 0.243 4.588 4.340 0.008 0.000 0.206 55 Q C 0.987 177.020 176.000 0.055 0.000 0.878 55 Q CA 0.275 56.100 55.803 0.037 0.000 0.944 55 Q CB -0.093 28.667 28.738 0.036 0.000 1.100 55 Q HN 0.888 nan 8.270 nan 0.000 0.509 56 A N 0.459 123.316 122.820 0.062 0.000 2.507 56 A HA 0.134 4.459 4.320 0.008 0.000 0.235 56 A C 1.180 178.807 177.584 0.072 0.000 1.070 56 A CA 0.200 52.290 52.037 0.088 0.000 0.768 56 A CB 0.393 19.441 19.000 0.081 0.000 1.011 56 A HN 0.199 nan 8.150 nan 0.000 0.502 57 S N 0.083 115.829 115.700 0.075 0.000 2.489 57 S HA 0.364 4.838 4.470 0.008 0.000 0.228 57 S C 0.641 175.278 174.600 0.061 0.000 0.995 57 S CA 0.920 59.153 58.200 0.054 0.000 0.934 57 S CB -0.315 62.907 63.200 0.037 0.000 0.771 57 S HN 1.459 nan 8.310 nan 0.000 0.522 58 A N 0.212 123.078 122.820 0.076 0.000 2.599 58 A HA 0.626 4.951 4.320 0.008 0.000 0.294 58 A C -1.620 176.021 177.584 0.094 0.000 1.055 58 A CA -0.579 51.506 52.037 0.081 0.000 0.683 58 A CB 1.102 20.150 19.000 0.081 0.000 1.278 58 A HN 0.039 nan 8.150 nan 0.000 0.412 59 V N 1.554 121.525 119.914 0.095 0.000 2.482 59 V HA 0.388 4.513 4.120 0.008 0.000 0.295 59 V C -0.101 176.066 176.094 0.122 0.000 1.026 59 V CA -0.729 61.635 62.300 0.106 0.000 0.856 59 V CB 1.571 33.443 31.823 0.081 0.000 1.001 59 V HN 0.791 nan 8.190 nan 0.000 0.424 60 V N 7.320 127.329 119.914 0.157 0.000 2.485 60 V HA 0.312 4.437 4.120 0.008 0.000 0.287 60 V C 0.308 176.496 176.094 0.157 0.000 1.022 60 V CA 0.531 62.926 62.300 0.158 0.000 1.067 60 V CB 0.330 32.262 31.823 0.181 0.000 0.967 60 V HN 0.958 nan 8.190 nan 0.000 0.479 61 M N 3.460 123.131 119.600 0.119 0.000 2.716 61 M HA 0.652 5.136 4.480 0.008 0.000 0.278 61 M C -0.547 175.801 176.300 0.079 0.000 1.281 61 M CA -0.694 54.664 55.300 0.097 0.000 0.814 61 M CB 2.301 34.945 32.600 0.073 0.000 1.719 61 M HN 0.271 nan 8.290 nan 0.000 0.457 62 T N 0.875 115.466 114.554 0.061 0.000 2.874 62 T HA 0.140 4.495 4.350 0.008 0.000 0.281 62 T C 0.611 175.334 174.700 0.039 0.000 0.994 62 T CA -0.274 61.856 62.100 0.049 0.000 1.015 62 T CB 1.515 70.405 68.868 0.037 0.000 1.028 62 T HN 0.803 nan 8.240 nan 0.000 0.523 63 Q N 1.059 120.881 119.800 0.037 0.000 2.124 63 Q HA -0.147 4.198 4.340 0.008 0.000 0.202 63 Q C 1.680 177.695 176.000 0.026 0.000 0.977 63 Q CA 1.912 57.730 55.803 0.024 0.000 0.850 63 Q CB -0.403 28.356 28.738 0.035 0.000 0.901 63 Q HN 0.717 nan 8.270 nan 0.000 0.429 64 D N -0.504 119.918 120.400 0.037 0.000 2.218 64 D HA -0.147 4.498 4.640 0.008 0.000 0.204 64 D C 0.683 177.045 176.300 0.103 0.000 0.976 64 D CA 1.310 55.343 54.000 0.056 0.000 0.853 64 D CB -0.097 40.724 40.800 0.036 0.000 0.939 64 D HN 0.333 nan 8.370 nan 0.000 0.481 65 D N -0.673 119.773 120.400 0.077 0.000 2.348 65 D HA -0.040 4.605 4.640 0.008 0.000 0.211 65 D C 1.867 178.283 176.300 0.194 0.000 0.998 65 D CA -0.015 54.050 54.000 0.108 0.000 0.873 65 D CB 0.000 40.816 40.800 0.027 0.000 0.925 65 D HN 0.229 nan 8.370 nan 0.000 0.524 66 L N 1.320 122.596 121.223 0.088 0.000 2.083 66 L HA -0.049 4.296 4.340 0.008 0.000 0.209 66 L C -0.942 175.938 176.870 0.016 0.000 1.083 66 L CA 1.782 56.622 54.840 -0.001 0.000 0.752 66 L CB -1.189 40.785 42.059 -0.142 0.000 0.899 66 L HN -0.058 nan 8.230 nan 0.000 0.433 67 P HA -0.177 nan 4.420 nan 0.000 0.218 67 P C 1.138 178.322 177.300 -0.193 0.000 1.146 67 P CA 1.656 64.679 63.100 -0.128 0.000 0.813 67 P CB -0.119 31.439 31.700 -0.237 0.000 0.778 68 F N -1.254 118.675 119.950 -0.035 0.000 2.776 68 F HA 0.250 4.781 4.527 0.008 0.000 0.300 68 F C 1.502 177.290 175.800 -0.020 0.000 1.116 68 F CA -0.445 57.539 58.000 -0.027 0.000 1.375 68 F CB -0.587 38.395 39.000 -0.030 0.000 1.109 68 F HN -0.217 nan 8.300 nan 0.000 0.585 69 A N 0.966 123.868 122.820 0.137 0.000 2.483 69 A HA 0.208 4.532 4.320 0.008 0.000 0.238 69 A C 0.819 178.439 177.584 0.059 0.000 1.070 69 A CA 0.075 52.163 52.037 0.085 0.000 0.770 69 A CB 0.182 19.209 19.000 0.046 0.000 1.008 69 A HN 0.447 nan 8.150 nan 0.000 0.497 70 K N 0.558 120.993 120.400 0.059 0.000 2.860 70 K HA 0.268 4.593 4.320 0.008 0.000 0.204 70 K C -0.615 176.013 176.600 0.045 0.000 1.127 70 K CA 0.483 56.798 56.287 0.047 0.000 1.050 70 K CB 0.502 33.032 32.500 0.049 0.000 0.745 70 K HN 0.922 nan 8.250 nan 0.000 0.459 71 S N -1.570 114.160 115.700 0.050 0.000 2.656 71 S HA 0.561 5.036 4.470 0.008 0.000 0.265 71 S C -0.872 173.764 174.600 0.061 0.000 1.132 71 S CA -0.967 57.264 58.200 0.051 0.000 0.819 71 S CB 0.706 63.938 63.200 0.053 0.000 1.119 71 S HN 0.108 nan 8.310 nan 0.000 0.476 72 A N 0.344 123.202 122.820 0.063 0.000 2.586 72 A HA 0.573 4.898 4.320 0.008 0.000 0.231 72 A C 0.568 178.206 177.584 0.090 0.000 1.055 72 A CA 0.461 52.544 52.037 0.077 0.000 0.756 72 A CB -0.855 18.185 19.000 0.067 0.000 0.988 72 A HN 2.186 nan 8.150 nan 0.000 0.509 73 A N 1.517 124.406 122.820 0.116 0.000 2.488 73 A HA 0.620 4.945 4.320 0.008 0.000 0.298 73 A C -1.287 176.389 177.584 0.153 0.000 1.044 73 A CA -0.495 51.614 52.037 0.119 0.000 0.693 73 A CB 0.977 20.029 19.000 0.088 0.000 1.272 73 A HN 0.774 nan 8.150 nan 0.000 0.402 74 L N 2.253 123.554 121.223 0.131 0.000 2.287 74 L HA 0.522 4.867 4.340 0.008 0.000 0.287 74 L C -0.228 176.721 176.870 0.132 0.000 1.022 74 L CA -0.292 54.627 54.840 0.131 0.000 0.814 74 L CB 1.565 43.685 42.059 0.101 0.000 1.217 74 L HN 0.466 nan 8.230 nan 0.000 0.420 75 V N 4.926 124.938 119.914 0.162 0.000 2.439 75 V HA 0.725 4.850 4.120 0.008 0.000 0.282 75 V C 0.120 176.274 176.094 0.099 0.000 1.039 75 V CA -0.470 61.907 62.300 0.129 0.000 0.913 75 V CB 1.671 33.588 31.823 0.158 0.000 0.983 75 V HN 0.594 nan 8.190 nan 0.000 0.460 76 V N 2.850 122.812 119.914 0.079 0.000 3.156 76 V HA 0.602 4.727 4.120 0.008 0.000 0.310 76 V C 0.430 176.558 176.094 0.056 0.000 1.234 76 V CA -0.788 61.550 62.300 0.063 0.000 1.065 76 V CB 2.112 33.970 31.823 0.058 0.000 1.088 76 V HN 0.557 nan 8.190 nan 0.000 0.451 77 K N 0.059 120.486 120.400 0.046 0.000 2.262 77 K HA 0.258 4.583 4.320 0.008 0.000 0.200 77 K C 0.391 177.020 176.600 0.047 0.000 1.049 77 K CA 0.746 57.058 56.287 0.041 0.000 0.979 77 K CB 0.152 32.672 32.500 0.033 0.000 0.773 77 K HN 0.667 nan 8.250 nan 0.000 0.474 78 N N 0.152 118.884 118.700 0.053 0.000 2.577 78 N HA 0.161 4.906 4.740 0.008 0.000 0.275 78 N C -2.606 172.951 175.510 0.079 0.000 1.091 78 N CA -1.594 51.497 53.050 0.069 0.000 0.843 78 N CB 1.755 40.279 38.487 0.062 0.000 1.295 78 N HN -0.232 nan 8.380 nan 0.000 0.530 79 P HA -0.019 nan 4.420 nan 0.000 0.222 79 P C 1.019 178.359 177.300 0.066 0.000 1.153 79 P CA 0.716 63.887 63.100 0.118 0.000 0.798 79 P CB 0.257 32.069 31.700 0.187 0.000 0.796 80 Y N -0.201 120.092 120.300 -0.013 0.000 2.263 80 Y HA -0.041 4.515 4.550 0.009 0.000 0.292 80 Y C 2.154 178.025 175.900 -0.049 0.000 1.130 80 Y CA 0.947 59.012 58.100 -0.058 0.000 1.179 80 Y CB -0.443 38.035 38.460 0.029 0.000 0.998 80 Y HN -0.230 nan 8.280 nan 0.000 0.532 81 L N -0.909 120.319 121.223 0.008 0.000 2.240 81 L HA -0.129 4.216 4.340 0.008 0.000 0.211 81 L C 2.039 178.833 176.870 -0.126 0.000 1.106 81 L CA 1.543 56.342 54.840 -0.068 0.000 0.793 81 L CB -0.353 41.717 42.059 0.018 0.000 0.927 81 L HN 0.170 nan 8.230 nan 0.000 0.446 82 T N -1.123 113.381 114.554 -0.083 0.000 2.821 82 T HA -0.244 4.111 4.350 0.008 0.000 0.267 82 T C 1.530 176.151 174.700 -0.133 0.000 1.046 82 T CA 1.583 63.639 62.100 -0.074 0.000 1.139 82 T CB -0.421 68.442 68.868 -0.009 0.000 0.871 82 T HN 0.491 nan 8.240 nan 0.000 0.454 83 Y N 2.653 122.709 120.300 -0.407 0.000 2.145 83 Y HA -0.032 4.522 4.550 0.008 0.000 0.286 83 Y C 2.512 178.159 175.900 -0.421 0.000 1.145 83 Y CA 0.786 58.543 58.100 -0.573 0.000 1.148 83 Y CB -1.069 36.601 38.460 -1.317 0.000 0.981 83 Y HN 0.161 nan 8.280 nan 0.000 0.507 84 A N 1.368 123.707 122.820 -0.801 0.000 1.892 84 A HA -0.231 4.094 4.320 0.008 0.000 0.218 84 A C 2.310 179.647 177.584 -0.411 0.000 1.188 84 A CA 2.113 53.727 52.037 -0.706 0.000 0.631 84 A CB -0.605 18.114 19.000 -0.468 0.000 0.822 84 A HN 0.460 nan 8.150 nan 0.000 0.447 85 R N -0.328 120.014 120.500 -0.262 0.000 2.092 85 R HA -0.101 4.244 4.340 0.008 0.000 0.231 85 R C 2.304 178.527 176.300 -0.127 0.000 1.119 85 R CA 1.675 57.682 56.100 -0.156 0.000 0.970 85 R CB -0.922 29.319 30.300 -0.098 0.000 0.864 85 R HN 0.900 nan 8.270 nan 0.000 0.440 86 M N -1.224 118.305 119.600 -0.119 0.000 2.419 86 M HA 0.194 4.679 4.480 0.008 0.000 0.264 86 M C 1.920 178.186 176.300 -0.055 0.000 1.082 86 M CA 1.628 56.895 55.300 -0.054 0.000 1.119 86 M CB -0.105 32.496 32.600 0.002 0.000 1.398 86 M HN -0.042 nan 8.290 nan 0.000 0.453 87 A N 0.830 123.564 122.820 -0.143 0.000 1.968 87 A HA -0.084 4.241 4.320 0.008 0.000 0.217 87 A C 2.058 179.584 177.584 -0.097 0.000 1.169 87 A CA 1.246 53.209 52.037 -0.123 0.000 0.638 87 A CB -0.537 18.294 19.000 -0.283 0.000 0.812 87 A HN 0.708 nan 8.150 nan 0.000 0.446 88 Q N -0.374 119.353 119.800 -0.122 0.000 2.046 88 Q HA -0.071 4.273 4.340 0.008 0.000 0.200 88 Q C 1.965 177.940 176.000 -0.041 0.000 0.975 88 Q CA 1.508 57.265 55.803 -0.077 0.000 0.836 88 Q CB -0.301 28.386 28.738 -0.086 0.000 0.896 88 Q HN 0.726 nan 8.270 nan 0.000 0.428 89 I N 0.443 120.990 120.570 -0.038 0.000 2.264 89 I HA -0.264 3.911 4.170 0.008 0.000 0.248 89 I C 1.497 177.614 176.117 -0.000 0.000 1.111 89 I CA 1.169 62.460 61.300 -0.016 0.000 1.382 89 I CB -0.028 37.966 38.000 -0.011 0.000 1.060 89 I HN 0.182 nan 8.210 nan 0.000 0.418 90 L N -0.032 121.195 121.223 0.006 0.000 2.741 90 L HA 0.163 4.508 4.340 0.008 0.000 0.237 90 L C 0.200 177.089 176.870 0.031 0.000 1.178 90 L CA -0.409 54.448 54.840 0.028 0.000 0.973 90 L CB -0.302 41.788 42.059 0.051 0.000 1.255 90 L HN 0.066 nan 8.230 nan 0.000 0.498 91 D N 0.999 121.408 120.400 0.016 0.000 2.531 91 D HA -0.076 4.569 4.640 0.008 0.000 0.239 91 D C 1.339 177.663 176.300 0.039 0.000 1.144 91 D CA 0.490 54.504 54.000 0.023 0.000 0.869 91 D CB 1.241 42.049 40.800 0.014 0.000 1.160 91 D HN 0.216 nan 8.370 nan 0.000 0.484 92 T N -0.810 113.773 114.554 0.049 0.000 3.022 92 T HA 0.055 4.410 4.350 0.008 0.000 0.250 92 T C 0.782 175.522 174.700 0.067 0.000 1.060 92 T CA -0.318 61.815 62.100 0.055 0.000 1.013 92 T CB -0.244 68.657 68.868 0.056 0.000 0.982 92 T HN 0.306 nan 8.240 nan 0.000 0.508 93 T N 5.266 119.868 114.554 0.080 0.000 2.908 93 T HA 0.285 4.640 4.350 0.008 0.000 0.301 93 T C -1.940 172.849 174.700 0.148 0.000 1.019 93 T CA -0.825 61.352 62.100 0.128 0.000 1.152 93 T CB 0.440 69.406 68.868 0.164 0.000 0.966 93 T HN 0.335 nan 8.240 nan 0.000 0.540 94 P HA 0.267 nan 4.420 nan 0.000 0.279 94 P C -0.470 176.934 177.300 0.173 0.000 1.282 94 P CA -0.714 62.492 63.100 0.176 0.000 0.788 94 P CB 0.656 32.473 31.700 0.196 0.000 1.139 95 Q N -0.263 119.561 119.800 0.039 0.000 2.226 95 Q HA 0.277 4.622 4.340 0.008 0.000 0.256 95 Q C -1.735 174.147 176.000 -0.197 0.000 0.962 95 Q CA -1.845 53.871 55.803 -0.145 0.000 0.887 95 Q CB 0.409 29.071 28.738 -0.127 0.000 1.282 95 Q HN 0.232 nan 8.270 nan 0.000 0.449 96 P HA -0.009 nan 4.420 nan 0.000 0.221 96 P C -0.669 176.560 177.300 -0.118 0.000 1.150 96 P CA 1.083 63.927 63.100 -0.426 0.000 0.800 96 P CB 0.488 31.736 31.700 -0.754 0.000 0.787 97 A N -1.554 121.183 122.820 -0.138 0.000 2.609 97 A HA 0.648 4.973 4.320 0.008 0.000 0.291 97 A C -1.544 176.005 177.584 -0.057 0.000 1.096 97 A CA -0.470 51.529 52.037 -0.063 0.000 0.684 97 A CB 1.342 20.305 19.000 -0.061 0.000 1.282 97 A HN -0.243 nan 8.150 nan 0.000 0.412 98 Q N 1.688 121.470 119.800 -0.031 0.000 2.274 98 Q HA 0.448 4.793 4.340 0.008 0.000 0.268 98 Q C -0.572 175.416 176.000 -0.021 0.000 1.015 98 Q CA -0.445 55.342 55.803 -0.027 0.000 0.775 98 Q CB 1.852 30.582 28.738 -0.014 0.000 1.256 98 Q HN 0.858 nan 8.270 nan 0.000 0.442 99 N N 0.494 119.179 118.700 -0.025 0.000 3.057 99 N HA -0.244 4.501 4.740 0.008 0.000 0.194 99 N C -0.612 174.885 175.510 -0.021 0.000 0.872 99 N CA 0.829 53.866 53.050 -0.021 0.000 0.916 99 N CB -0.649 37.830 38.487 -0.014 0.000 0.864 99 N HN 0.621 nan 8.380 nan 0.000 0.641 100 I N 0.725 121.286 120.570 -0.016 0.000 2.355 100 I HA 0.484 4.659 4.170 0.008 0.000 0.288 100 I C 0.463 176.574 176.117 -0.009 0.000 0.999 100 I CA -0.793 60.498 61.300 -0.015 0.000 1.163 100 I CB 1.496 39.485 38.000 -0.017 0.000 1.316 100 I HN 0.611 nan 8.210 nan 0.000 0.454 101 A N 8.085 130.901 122.820 -0.007 0.000 2.488 101 A HA 0.326 4.651 4.320 0.008 0.000 0.249 101 A C -1.651 175.932 177.584 -0.001 0.000 1.083 101 A CA -0.946 51.090 52.037 -0.001 0.000 0.768 101 A CB -0.198 18.804 19.000 0.004 0.000 1.017 101 A HN 0.577 nan 8.150 nan 0.000 0.496 102 P HA -0.120 nan 4.420 nan 0.000 0.225 102 P C 1.236 178.537 177.300 0.002 0.000 1.148 102 P CA 1.724 64.824 63.100 0.001 0.000 0.779 102 P CB 0.224 31.925 31.700 0.002 0.000 0.780 103 S N -2.242 113.461 115.700 0.005 0.000 2.524 103 S HA 0.368 4.843 4.470 0.008 0.000 0.215 103 S C 1.041 175.646 174.600 0.009 0.000 0.986 103 S CA -0.268 57.937 58.200 0.008 0.000 0.911 103 S CB -0.597 62.609 63.200 0.011 0.000 0.805 103 S HN 0.092 nan 8.310 nan 0.000 0.501 104 A N 1.446 124.269 122.820 0.005 0.000 2.520 104 A HA 0.521 4.845 4.320 0.008 0.000 0.235 104 A C -0.011 177.573 177.584 0.000 0.000 1.065 104 A CA -0.166 51.872 52.037 0.002 0.000 0.764 104 A CB 0.171 19.167 19.000 -0.006 0.000 1.002 104 A HN 0.523 nan 8.150 nan 0.000 0.502 105 V N 3.647 123.561 119.914 0.001 0.000 2.326 105 V HA 0.333 4.457 4.120 0.008 0.000 0.281 105 V C -0.403 175.681 176.094 -0.017 0.000 1.015 105 V CA 0.103 62.402 62.300 -0.001 0.000 0.823 105 V CB 0.451 32.282 31.823 0.013 0.000 1.009 105 V HN 0.633 nan 8.190 nan 0.000 0.436 106 I N 3.675 124.232 120.570 -0.021 0.000 2.382 106 I HA 0.335 4.510 4.170 0.008 0.000 0.285 106 I C 0.214 176.313 176.117 -0.029 0.000 1.007 106 I CA -0.399 60.882 61.300 -0.033 0.000 1.142 106 I CB 1.484 39.465 38.000 -0.031 0.000 1.289 106 I HN 0.484 nan 8.210 nan 0.000 0.453 107 D N 4.822 125.200 120.400 -0.037 0.000 2.488 107 D HA 0.018 4.663 4.640 0.008 0.000 0.238 107 D C 1.090 177.375 176.300 -0.024 0.000 1.138 107 D CA 0.253 54.236 54.000 -0.028 0.000 0.873 107 D CB 1.612 42.391 40.800 -0.034 0.000 1.183 107 D HN 0.712 nan 8.370 nan 0.000 0.458 108 A N 2.935 125.745 122.820 -0.017 0.000 2.125 108 A HA -0.145 4.179 4.320 0.008 0.000 0.219 108 A C 1.854 179.429 177.584 -0.016 0.000 1.156 108 A CA 1.860 53.888 52.037 -0.015 0.000 0.671 108 A CB -0.421 18.573 19.000 -0.011 0.000 0.794 108 A HN 0.695 nan 8.150 nan 0.000 0.459 109 T N -3.095 111.448 114.554 -0.018 0.000 3.107 109 T HA 0.541 4.896 4.350 0.008 0.000 0.249 109 T C 0.736 175.423 174.700 -0.021 0.000 1.096 109 T CA 0.373 62.463 62.100 -0.017 0.000 1.012 109 T CB -0.284 68.576 68.868 -0.014 0.000 0.977 109 T HN 0.557 nan 8.240 nan 0.000 0.527 110 A N 1.539 124.343 122.820 -0.027 0.000 2.388 110 A HA 0.550 4.875 4.320 0.008 0.000 0.257 110 A C 0.031 177.598 177.584 -0.028 0.000 1.095 110 A CA -0.556 51.461 52.037 -0.033 0.000 0.791 110 A CB 0.305 19.278 19.000 -0.045 0.000 1.029 110 A HN 0.486 nan 8.150 nan 0.000 0.489 111 K N 1.419 121.802 120.400 -0.028 0.000 2.274 111 K HA 0.543 4.868 4.320 0.008 0.000 0.262 111 K C -1.607 174.977 176.600 -0.027 0.000 0.961 111 K CA -0.435 55.838 56.287 -0.024 0.000 0.833 111 K CB 1.454 33.942 32.500 -0.020 0.000 1.102 111 K HN 0.426 nan 8.250 nan 0.000 0.436 112 L N 2.138 123.346 121.223 -0.025 0.000 2.333 112 L HA 0.410 4.755 4.340 0.008 0.000 0.280 112 L C 0.798 177.653 176.870 -0.024 0.000 1.004 112 L CA -0.185 54.639 54.840 -0.027 0.000 0.820 112 L CB 1.613 43.655 42.059 -0.028 0.000 1.247 112 L HN 0.756 nan 8.230 nan 0.000 0.416 113 G N 1.941 110.726 108.800 -0.026 0.000 2.583 113 G HA2 0.122 4.087 3.960 0.008 0.000 0.275 113 G HA3 0.122 4.087 3.960 0.008 0.000 0.275 113 G C 0.031 174.917 174.900 -0.023 0.000 1.342 113 G CA -0.578 44.508 45.100 -0.024 0.000 1.030 113 G HN 0.604 nan 8.290 nan 0.000 0.520 114 N N 0.001 118.688 118.700 -0.022 0.000 2.530 114 N HA 0.081 4.826 4.740 0.008 0.000 0.277 114 N C 0.466 175.961 175.510 -0.025 0.000 1.168 114 N CA -0.130 52.907 53.050 -0.021 0.000 0.979 114 N CB 0.774 39.250 38.487 -0.018 0.000 1.141 114 N HN 0.620 nan 8.380 nan 0.000 0.459 115 N N -0.777 117.908 118.700 -0.025 0.000 2.740 115 N HA -0.177 4.568 4.740 0.008 0.000 0.248 115 N C -1.658 173.831 175.510 -0.035 0.000 1.062 115 N CA 0.260 53.293 53.050 -0.028 0.000 0.704 115 N CB -0.910 37.561 38.487 -0.027 0.000 0.968 115 N HN 0.260 nan 8.380 nan 0.000 0.547 116 V N 0.616 120.508 119.914 -0.035 0.000 2.481 116 V HA 0.554 4.679 4.120 0.008 0.000 0.286 116 V C 0.509 176.577 176.094 -0.044 0.000 1.042 116 V CA -0.423 61.851 62.300 -0.042 0.000 0.928 116 V CB 1.849 33.648 31.823 -0.040 0.000 0.986 116 V HN 0.311 nan 8.190 nan 0.000 0.462 117 S N 5.410 121.077 115.700 -0.055 0.000 2.482 117 S HA 0.727 5.202 4.470 0.008 0.000 0.303 117 S C -0.578 173.988 174.600 -0.056 0.000 1.091 117 S CA -0.427 57.741 58.200 -0.053 0.000 1.057 117 S CB 1.240 64.402 63.200 -0.063 0.000 1.031 117 S HN 0.519 nan 8.310 nan 0.000 0.485 118 I N 2.278 122.823 120.570 -0.042 0.000 2.478 118 I HA 0.421 4.596 4.170 0.008 0.000 0.287 118 I C 0.698 176.801 176.117 -0.023 0.000 1.042 118 I CA -0.636 60.642 61.300 -0.037 0.000 1.067 118 I CB 1.853 39.832 38.000 -0.034 0.000 1.233 118 I HN 0.735 nan 8.210 nan 0.000 0.431 119 G N 3.776 112.566 108.800 -0.017 0.000 2.580 119 G HA2 0.578 4.543 3.960 0.008 0.000 0.278 119 G HA3 0.578 4.543 3.960 0.008 0.000 0.278 119 G C 0.076 174.983 174.900 0.011 0.000 1.212 119 G CA -0.460 44.641 45.100 0.002 0.000 0.939 119 G HN 0.774 nan 8.290 nan 0.000 0.513 120 A N 0.240 123.072 122.820 0.020 0.000 2.565 120 A HA 0.282 4.607 4.320 0.008 0.000 0.237 120 A C 1.191 178.791 177.584 0.027 0.000 1.053 120 A CA 0.601 52.651 52.037 0.022 0.000 0.755 120 A CB -0.188 18.827 19.000 0.025 0.000 0.980 120 A HN 1.071 nan 8.150 nan 0.000 0.506 121 N N -1.563 117.151 118.700 0.024 0.000 2.753 121 N HA -0.203 4.542 4.740 0.008 0.000 0.251 121 N C 0.242 175.776 175.510 0.039 0.000 1.097 121 N CA 1.280 54.349 53.050 0.030 0.000 0.786 121 N CB -1.743 36.764 38.487 0.033 0.000 1.137 121 N HN 1.249 nan 8.380 nan 0.000 0.566 122 A N 0.153 122.992 122.820 0.030 0.000 2.388 122 A HA 0.523 4.848 4.320 0.008 0.000 0.257 122 A C 0.547 178.142 177.584 0.019 0.000 1.095 122 A CA -0.123 51.931 52.037 0.029 0.000 0.791 122 A CB 0.884 19.889 19.000 0.008 0.000 1.029 122 A HN 0.051 nan 8.150 nan 0.000 0.489 123 V N 3.939 123.868 119.914 0.024 0.000 2.409 123 V HA 0.358 4.483 4.120 0.008 0.000 0.291 123 V C -0.534 175.457 176.094 -0.172 0.000 1.020 123 V CA -0.450 61.843 62.300 -0.011 0.000 0.848 123 V CB 1.248 33.151 31.823 0.134 0.000 0.990 123 V HN 0.655 nan 8.190 nan 0.000 0.430 124 I N 3.537 124.012 120.570 -0.158 0.000 2.382 124 I HA 0.488 4.663 4.170 0.008 0.000 0.285 124 I C 0.199 176.201 176.117 -0.191 0.000 1.007 124 I CA -0.546 60.633 61.300 -0.202 0.000 1.142 124 I CB 1.474 39.403 38.000 -0.118 0.000 1.289 124 I HN 0.646 nan 8.210 nan 0.000 0.453 125 E N 3.953 123.987 120.200 -0.278 0.000 2.385 125 E HA 0.290 4.645 4.350 0.008 0.000 0.254 125 E C 0.172 176.713 176.600 -0.099 0.000 1.228 125 E CA -0.244 56.050 56.400 -0.176 0.000 0.956 125 E CB 0.846 30.420 29.700 -0.211 0.000 1.116 125 E HN 0.631 nan 8.360 nan 0.000 0.507 126 S N 0.170 115.837 115.700 -0.054 0.000 2.568 126 S HA 0.343 4.818 4.470 0.008 0.000 0.282 126 S C 1.126 175.709 174.600 -0.028 0.000 1.338 126 S CA -0.040 58.140 58.200 -0.033 0.000 1.045 126 S CB 0.559 63.749 63.200 -0.016 0.000 0.873 126 S HN 1.164 nan 8.310 nan 0.000 0.516 127 G N 0.814 109.599 108.800 -0.024 0.000 2.168 127 G HA2 -0.248 3.716 3.960 0.008 0.000 0.263 127 G HA3 -0.248 3.716 3.960 0.008 0.000 0.263 127 G C 0.118 175.006 174.900 -0.021 0.000 0.977 127 G CA 0.081 45.171 45.100 -0.016 0.000 0.659 127 G HN 1.138 nan 8.290 nan 0.000 0.533 128 V N 0.629 120.521 119.914 -0.037 0.000 2.637 128 V HA 0.380 4.504 4.120 0.008 0.000 0.296 128 V C 0.595 176.667 176.094 -0.037 0.000 1.046 128 V CA 0.346 62.619 62.300 -0.044 0.000 1.066 128 V CB 1.411 33.189 31.823 -0.075 0.000 0.968 128 V HN 0.430 nan 8.190 nan 0.000 0.483 129 E N 4.906 125.088 120.200 -0.031 0.000 2.176 129 E HA 0.590 4.945 4.350 0.008 0.000 0.267 129 E C -1.256 175.325 176.600 -0.032 0.000 0.893 129 E CA -0.504 55.879 56.400 -0.028 0.000 0.761 129 E CB 1.865 31.552 29.700 -0.020 0.000 1.133 129 E HN 0.505 nan 8.360 nan 0.000 0.409 130 L N 2.592 123.795 121.223 -0.034 0.000 2.343 130 L HA 0.491 4.836 4.340 0.008 0.000 0.278 130 L C 0.776 177.627 176.870 -0.032 0.000 0.996 130 L CA -0.962 53.856 54.840 -0.036 0.000 0.831 130 L CB 1.546 43.579 42.059 -0.043 0.000 1.232 130 L HN 0.620 nan 8.230 nan 0.000 0.413 131 G N 1.468 110.250 108.800 -0.030 0.000 2.647 131 G HA2 0.087 4.052 3.960 0.008 0.000 0.271 131 G HA3 0.087 4.052 3.960 0.008 0.000 0.271 131 G C -0.345 174.537 174.900 -0.030 0.000 1.300 131 G CA -0.501 44.582 45.100 -0.028 0.000 0.997 131 G HN 0.555 nan 8.290 nan 0.000 0.533 132 D N 0.368 120.752 120.400 -0.027 0.000 2.414 132 D HA 0.079 4.723 4.640 0.008 0.000 0.242 132 D C 0.869 177.149 176.300 -0.033 0.000 1.129 132 D CA 0.261 54.244 54.000 -0.028 0.000 0.885 132 D CB 0.494 41.279 40.800 -0.024 0.000 1.198 132 D HN 0.420 nan 8.370 nan 0.000 0.437 133 N N -0.807 117.872 118.700 -0.036 0.000 2.815 133 N HA -0.183 4.562 4.740 0.008 0.000 0.247 133 N C -0.312 175.165 175.510 -0.056 0.000 1.030 133 N CA 0.332 53.356 53.050 -0.044 0.000 0.881 133 N CB -1.324 37.139 38.487 -0.040 0.000 1.134 133 N HN 0.190 nan 8.380 nan 0.000 0.582 134 V N 1.742 121.624 119.914 -0.054 0.000 2.763 134 V HA 0.122 4.247 4.120 0.008 0.000 0.306 134 V C 1.035 177.080 176.094 -0.081 0.000 1.059 134 V CA 0.426 62.686 62.300 -0.066 0.000 1.138 134 V CB 0.851 32.640 31.823 -0.057 0.000 0.940 134 V HN 0.096 nan 8.190 nan 0.000 0.489 135 I N 5.596 126.101 120.570 -0.108 0.000 2.418 135 I HA 0.397 4.572 4.170 0.008 0.000 0.287 135 I C -0.721 175.312 176.117 -0.140 0.000 1.008 135 I CA -0.489 60.731 61.300 -0.133 0.000 1.104 135 I CB 1.753 39.641 38.000 -0.186 0.000 1.264 135 I HN 0.324 nan 8.210 nan 0.000 0.438 136 I N 5.445 125.952 120.570 -0.105 0.000 2.312 136 I HA 0.305 4.480 4.170 0.008 0.000 0.290 136 I C 1.025 177.100 176.117 -0.069 0.000 1.008 136 I CA -0.139 61.112 61.300 -0.081 0.000 1.226 136 I CB 0.901 38.868 38.000 -0.056 0.000 1.371 136 I HN 0.597 nan 8.210 nan 0.000 0.468 137 G N 4.658 113.421 108.800 -0.062 0.000 2.690 137 G HA2 0.325 4.290 3.960 0.008 0.000 0.239 137 G HA3 0.325 4.290 3.960 0.008 0.000 0.239 137 G C 0.306 175.232 174.900 0.044 0.000 1.233 137 G CA -0.291 44.810 45.100 0.002 0.000 0.847 137 G HN 0.815 nan 8.290 nan 0.000 0.588 138 A N -0.492 122.372 122.820 0.073 0.000 2.498 138 A HA 0.524 4.849 4.320 0.008 0.000 0.239 138 A C 1.739 179.368 177.584 0.075 0.000 1.068 138 A CA 1.165 53.242 52.037 0.067 0.000 0.766 138 A CB -0.310 18.733 19.000 0.072 0.000 1.003 138 A HN 2.634 nan 8.150 nan 0.000 0.497 139 G N 0.375 109.213 108.800 0.063 0.000 2.189 139 G HA2 -0.290 3.674 3.960 0.008 0.000 0.267 139 G HA3 -0.290 3.674 3.960 0.008 0.000 0.267 139 G C 0.537 175.490 174.900 0.089 0.000 0.975 139 G CA 0.421 45.563 45.100 0.070 0.000 0.644 139 G HN 1.091 nan 8.290 nan 0.000 0.537 140 C N -0.533 118.818 119.300 0.084 0.000 2.700 140 C HA 0.607 5.072 4.460 0.008 0.000 0.397 140 C C 0.498 175.575 174.990 0.145 0.000 1.301 140 C CA -0.076 59.002 59.018 0.101 0.000 2.219 140 C CB 0.157 27.933 27.740 0.060 0.000 2.699 140 C HN 0.477 nan 8.230 nan 0.000 0.669 141 F N 0.987 120.934 119.950 -0.005 0.000 2.529 141 F HA 0.633 5.164 4.527 0.007 0.000 0.320 141 F C -0.739 175.051 175.800 -0.017 0.000 1.118 141 F CA -0.535 57.451 58.000 -0.023 0.000 0.915 141 F CB 1.136 40.103 39.000 -0.054 0.000 1.161 141 F HN 0.296 nan 8.300 nan 0.000 0.445 142 V N 6.236 125.725 119.914 -0.708 0.000 2.380 142 V HA 0.514 4.639 4.120 0.008 0.000 0.286 142 V C 0.558 176.217 176.094 -0.726 0.000 1.015 142 V CA -0.646 61.368 62.300 -0.477 0.000 0.834 142 V CB 0.874 32.553 31.823 -0.240 0.000 1.009 142 V HN 1.004 nan 8.190 nan 0.000 0.428 143 G N 3.472 112.000 108.800 -0.453 0.000 2.684 143 G HA2 0.264 4.229 3.960 0.008 0.000 0.255 143 G HA3 0.264 4.229 3.960 0.008 0.000 0.255 143 G C -0.033 174.844 174.900 -0.039 0.000 1.219 143 G CA -0.584 44.421 45.100 -0.158 0.000 0.901 143 G HN 0.679 nan 8.290 nan 0.000 0.548 144 K N 0.942 121.381 120.400 0.066 0.000 2.489 144 K HA -0.035 4.290 4.320 0.008 0.000 0.278 144 K C 0.302 176.944 176.600 0.069 0.000 1.000 144 K CA 0.334 56.648 56.287 0.046 0.000 1.012 144 K CB 0.209 32.742 32.500 0.054 0.000 0.903 144 K HN 0.539 nan 8.250 nan 0.000 0.485 145 N N -0.050 118.665 118.700 0.025 0.000 2.713 145 N HA -0.181 4.564 4.740 0.008 0.000 0.251 145 N C -0.805 174.719 175.510 0.023 0.000 1.117 145 N CA 1.007 54.073 53.050 0.027 0.000 0.770 145 N CB -1.281 37.233 38.487 0.046 0.000 1.137 145 N HN 0.416 nan 8.380 nan 0.000 0.566 146 S N 0.208 115.915 115.700 0.011 0.000 2.603 146 S HA 0.382 4.857 4.470 0.008 0.000 0.268 146 S C 0.629 175.222 174.600 -0.012 0.000 1.317 146 S CA -0.150 58.052 58.200 0.003 0.000 1.012 146 S CB 1.543 64.742 63.200 -0.001 0.000 0.926 146 S HN 0.113 nan 8.310 nan 0.000 0.539 147 K N 1.550 121.944 120.400 -0.010 0.000 2.397 147 K HA 0.557 4.882 4.320 0.008 0.000 0.253 147 K C -1.205 175.385 176.600 -0.017 0.000 0.932 147 K CA -0.275 56.003 56.287 -0.015 0.000 0.795 147 K CB 1.629 34.123 32.500 -0.010 0.000 1.159 147 K HN 0.457 nan 8.250 nan 0.000 0.424 148 I N 2.251 122.807 120.570 -0.023 0.000 2.410 148 I HA 0.253 4.428 4.170 0.008 0.000 0.286 148 I C 0.573 176.675 176.117 -0.025 0.000 1.009 148 I CA -0.787 60.498 61.300 -0.024 0.000 1.111 148 I CB 1.902 39.884 38.000 -0.031 0.000 1.262 148 I HN 0.698 nan 8.210 nan 0.000 0.443 149 G N 4.277 113.064 108.800 -0.022 0.000 2.554 149 G HA2 0.409 4.374 3.960 0.008 0.000 0.238 149 G HA3 0.409 4.374 3.960 0.008 0.000 0.238 149 G C 0.344 175.227 174.900 -0.027 0.000 1.259 149 G CA -0.300 44.787 45.100 -0.022 0.000 0.843 149 G HN 0.800 nan 8.290 nan 0.000 0.582 150 A N -0.017 122.788 122.820 -0.026 0.000 2.561 150 A HA 0.494 4.819 4.320 0.008 0.000 0.234 150 A C 1.805 179.369 177.584 -0.032 0.000 1.055 150 A CA 1.387 53.406 52.037 -0.029 0.000 0.756 150 A CB -0.358 18.628 19.000 -0.025 0.000 0.986 150 A HN 2.651 nan 8.150 nan 0.000 0.505 151 G N 1.101 109.878 108.800 -0.039 0.000 2.234 151 G HA2 -0.239 3.726 3.960 0.008 0.000 0.260 151 G HA3 -0.239 3.726 3.960 0.008 0.000 0.260 151 G C 0.632 175.500 174.900 -0.053 0.000 0.987 151 G CA 0.625 45.699 45.100 -0.043 0.000 0.625 151 G HN 1.239 nan 8.290 nan 0.000 0.532 152 S N 0.474 116.143 115.700 -0.051 0.000 2.565 152 S HA 0.676 5.151 4.470 0.008 0.000 0.274 152 S C 0.470 175.020 174.600 -0.084 0.000 1.309 152 S CA -0.167 58.000 58.200 -0.056 0.000 1.043 152 S CB 0.867 64.043 63.200 -0.040 0.000 0.939 152 S HN 0.549 nan 8.310 nan 0.000 0.504 153 R N 1.858 122.296 120.500 -0.104 0.000 2.621 153 R HA 0.589 4.934 4.340 0.008 0.000 0.292 153 R C -1.244 174.959 176.300 -0.162 0.000 0.969 153 R CA -0.560 55.434 56.100 -0.177 0.000 0.887 153 R CB 1.277 31.419 30.300 -0.265 0.000 1.180 153 R HN 0.444 nan 8.270 nan 0.000 0.450 154 L N 1.834 122.955 121.223 -0.169 0.000 2.341 154 L HA 0.510 4.855 4.340 0.008 0.000 0.278 154 L C -0.374 176.417 176.870 -0.132 0.000 1.005 154 L CA -0.785 54.005 54.840 -0.083 0.000 0.818 154 L CB 1.206 43.255 42.059 -0.017 0.000 1.259 154 L HN 0.480 nan 8.230 nan 0.000 0.418 155 W N 1.009 122.317 121.300 0.014 0.000 1.870 155 W HA 0.531 5.192 4.660 0.002 0.000 0.428 155 W C 0.648 177.178 176.519 0.018 0.000 1.853 155 W CA -0.259 57.095 57.345 0.014 0.000 2.054 155 W CB 0.659 30.127 29.460 0.013 0.000 1.431 155 W HN 0.498 nan 8.180 nan 0.000 0.739 156 A N 1.874 124.947 122.820 0.422 0.000 2.445 156 A HA 0.100 4.425 4.320 0.008 0.000 0.242 156 A C 0.303 177.984 177.584 0.161 0.000 1.075 156 A CA -0.018 52.155 52.037 0.226 0.000 0.777 156 A CB -0.249 18.866 19.000 0.191 0.000 1.013 156 A HN 0.780 nan 8.150 nan 0.000 0.493 157 N N -0.602 118.170 118.700 0.119 0.000 2.738 157 N HA -0.135 4.610 4.740 0.008 0.000 0.249 157 N C -0.570 175.003 175.510 0.104 0.000 1.047 157 N CA 1.044 54.153 53.050 0.098 0.000 0.707 157 N CB -1.466 37.065 38.487 0.074 0.000 0.937 157 N HN 0.443 nan 8.380 nan 0.000 0.545 158 V N 0.512 120.496 119.914 0.117 0.000 2.539 158 V HA 0.399 4.524 4.120 0.008 0.000 0.292 158 V C 0.837 177.012 176.094 0.136 0.000 1.045 158 V CA -0.194 62.177 62.300 0.119 0.000 0.945 158 V CB 2.111 34.003 31.823 0.115 0.000 0.993 158 V HN 0.211 nan 8.190 nan 0.000 0.464 159 T N 6.036 120.678 114.554 0.146 0.000 2.772 159 T HA 0.545 4.899 4.350 0.008 0.000 0.288 159 T C -0.454 174.385 174.700 0.233 0.000 0.994 159 T CA -0.235 61.978 62.100 0.189 0.000 0.951 159 T CB 0.485 69.425 68.868 0.121 0.000 0.933 159 T HN 0.271 nan 8.240 nan 0.000 0.447 160 I N 3.969 124.690 120.570 0.252 0.000 2.339 160 I HA 0.367 4.542 4.170 0.008 0.000 0.290 160 I C 0.092 176.404 176.117 0.326 0.000 0.994 160 I CA -0.978 60.463 61.300 0.235 0.000 1.191 160 I CB 0.692 38.759 38.000 0.111 0.000 1.343 160 I HN 0.634 nan 8.210 nan 0.000 0.458 161 Y N 4.668 125.059 120.300 0.152 0.000 2.330 161 Y HA 0.126 4.682 4.550 0.009 0.000 0.387 161 Y C 1.529 177.490 175.900 0.102 0.000 1.365 161 Y CA -0.481 57.738 58.100 0.198 0.000 1.828 161 Y CB 0.382 38.872 38.460 0.049 0.000 1.696 161 Y HN 0.499 nan 8.280 nan 0.000 0.616 162 H N 0.095 119.353 119.070 0.312 0.000 2.615 162 H HA 0.103 4.663 4.556 0.008 0.000 0.363 162 H C -0.211 175.186 175.328 0.115 0.000 1.148 162 H CA -0.076 56.067 56.048 0.159 0.000 1.401 162 H CB 0.855 30.703 29.762 0.144 0.000 1.461 162 H HN 0.678 nan 8.280 nan 0.000 0.588 163 E N 0.242 120.506 120.200 0.106 0.000 2.476 163 E HA -0.152 4.202 4.350 0.008 0.000 0.251 163 E C -0.400 176.190 176.600 -0.017 0.000 1.130 163 E CA 0.496 56.919 56.400 0.040 0.000 0.736 163 E CB -1.188 28.547 29.700 0.059 0.000 1.298 163 E HN 0.470 nan 8.360 nan 0.000 0.400 164 I N 0.588 121.155 120.570 -0.005 0.000 2.437 164 I HA 0.251 4.426 4.170 0.008 0.000 0.298 164 I C 0.884 177.000 176.117 -0.001 0.000 0.984 164 I CA -0.311 60.984 61.300 -0.008 0.000 1.214 164 I CB 1.432 39.439 38.000 0.012 0.000 1.365 164 I HN -0.046 nan 8.210 nan 0.000 0.469 165 Q N 5.017 124.814 119.800 -0.005 0.000 2.331 165 Q HA 0.656 5.001 4.340 0.008 0.000 0.267 165 Q C -1.092 174.905 176.000 -0.005 0.000 1.006 165 Q CA -0.462 55.338 55.803 -0.005 0.000 0.818 165 Q CB 3.004 31.738 28.738 -0.006 0.000 1.276 165 Q HN 0.484 nan 8.270 nan 0.000 0.450 166 I N 1.316 121.883 120.570 -0.007 0.000 2.509 166 I HA 0.410 4.585 4.170 0.008 0.000 0.293 166 I C 0.709 176.820 176.117 -0.011 0.000 1.020 166 I CA -0.603 60.693 61.300 -0.007 0.000 1.088 166 I CB 1.925 39.922 38.000 -0.005 0.000 1.267 166 I HN 0.711 nan 8.210 nan 0.000 0.430 167 G N 4.244 113.038 108.800 -0.011 0.000 2.481 167 G HA2 0.211 4.176 3.960 0.008 0.000 0.251 167 G HA3 0.211 4.176 3.960 0.008 0.000 0.251 167 G C -0.359 174.531 174.900 -0.016 0.000 1.492 167 G CA -0.235 44.857 45.100 -0.013 0.000 1.060 167 G HN 0.592 nan 8.290 nan 0.000 0.553 168 Q N -0.208 119.583 119.800 -0.016 0.000 2.222 168 Q HA 0.245 4.590 4.340 0.008 0.000 0.252 168 Q C -0.167 175.822 176.000 -0.019 0.000 0.926 168 Q CA -0.635 55.157 55.803 -0.018 0.000 0.899 168 Q CB 1.076 29.804 28.738 -0.017 0.000 1.250 168 Q HN 0.562 nan 8.270 nan 0.000 0.441 169 N N -0.312 118.374 118.700 -0.023 0.000 2.725 169 N HA -0.183 4.562 4.740 0.008 0.000 0.249 169 N C -0.993 174.505 175.510 -0.019 0.000 1.103 169 N CA 0.494 53.530 53.050 -0.023 0.000 0.707 169 N CB -1.818 36.658 38.487 -0.019 0.000 1.043 169 N HN 0.474 nan 8.380 nan 0.000 0.553 170 C N 0.582 119.870 119.300 -0.019 0.000 2.520 170 C HA 0.624 5.089 4.460 0.008 0.000 0.376 170 C C 0.876 175.859 174.990 -0.012 0.000 1.268 170 C CA -0.675 58.337 59.018 -0.010 0.000 2.414 170 C CB 0.802 28.537 27.740 -0.008 0.000 2.521 170 C HN 0.409 nan 8.230 nan 0.000 0.618 171 L N 3.032 124.260 121.223 0.009 0.000 2.409 171 L HA 0.692 5.037 4.340 0.008 0.000 0.272 171 L C -0.932 175.976 176.870 0.063 0.000 0.980 171 L CA -0.097 54.758 54.840 0.026 0.000 0.826 171 L CB 0.875 42.965 42.059 0.051 0.000 1.268 171 L HN 0.620 nan 8.230 nan 0.000 0.407 172 I N 5.170 125.787 120.570 0.079 0.000 2.410 172 I HA 0.339 4.513 4.170 0.008 0.000 0.286 172 I C -0.281 175.967 176.117 0.218 0.000 1.009 172 I CA -0.828 60.541 61.300 0.115 0.000 1.111 172 I CB 1.617 39.663 38.000 0.078 0.000 1.262 172 I HN 0.556 nan 8.210 nan 0.000 0.443 173 Q N 3.185 123.116 119.800 0.218 0.000 2.471 173 Q HA 0.270 4.615 4.340 0.008 0.000 0.223 173 Q C 0.198 176.303 176.000 0.175 0.000 1.045 173 Q CA -0.145 55.798 55.803 0.232 0.000 0.956 173 Q CB 0.640 29.435 28.738 0.095 0.000 1.249 173 Q HN 0.549 nan 8.270 nan 0.000 0.549 174 S N -0.237 115.544 115.700 0.136 0.000 2.566 174 S HA 0.295 4.770 4.470 0.008 0.000 0.280 174 S C 1.157 175.800 174.600 0.071 0.000 1.343 174 S CA 0.509 58.775 58.200 0.110 0.000 1.036 174 S CB 0.216 63.451 63.200 0.058 0.000 0.866 174 S HN 0.835 nan 8.310 nan 0.000 0.526 175 G N 1.306 110.150 108.800 0.073 0.000 2.212 175 G HA2 -0.267 3.698 3.960 0.008 0.000 0.266 175 G HA3 -0.267 3.698 3.960 0.008 0.000 0.266 175 G C 0.284 175.222 174.900 0.063 0.000 0.978 175 G CA 0.489 45.623 45.100 0.056 0.000 0.632 175 G HN 0.757 nan 8.290 nan 0.000 0.537 176 T N 0.323 114.923 114.554 0.076 0.000 2.904 176 T HA 0.526 4.881 4.350 0.008 0.000 0.290 176 T C 0.142 174.900 174.700 0.097 0.000 1.018 176 T CA 0.253 62.398 62.100 0.076 0.000 1.075 176 T CB 1.948 70.862 68.868 0.076 0.000 0.986 176 T HN 0.569 nan 8.240 nan 0.000 0.523 177 V N 3.581 123.555 119.914 0.099 0.000 2.483 177 V HA 0.479 4.604 4.120 0.008 0.000 0.297 177 V C -0.571 175.601 176.094 0.130 0.000 1.027 177 V CA -0.760 61.629 62.300 0.149 0.000 0.855 177 V CB 1.883 33.800 31.823 0.157 0.000 0.995 177 V HN 0.663 nan 8.190 nan 0.000 0.424 178 V N 3.134 123.156 119.914 0.179 0.000 2.407 178 V HA 0.818 4.943 4.120 0.008 0.000 0.291 178 V C 0.823 176.968 176.094 0.084 0.000 1.018 178 V CA 0.267 62.628 62.300 0.102 0.000 0.842 178 V CB 1.095 32.971 31.823 0.088 0.000 0.996 178 V HN 1.230 nan 8.190 nan 0.000 0.426 179 G N 3.676 112.414 108.800 -0.102 0.000 2.164 179 G HA2 0.045 4.010 3.960 0.008 0.000 0.212 179 G HA3 0.045 4.010 3.960 0.008 0.000 0.212 179 G C 0.239 174.661 174.900 -0.797 0.000 1.031 179 G CA -0.002 44.930 45.100 -0.279 0.000 0.730 179 G HN 1.470 nan 8.290 nan 0.000 0.501 180 A N 0.085 122.431 122.820 -0.790 0.000 2.407 180 A HA 0.545 4.870 4.320 0.008 0.000 0.248 180 A C 0.509 177.837 177.584 -0.427 0.000 1.082 180 A CA -0.066 51.415 52.037 -0.926 0.000 0.785 180 A CB 0.363 19.142 19.000 -0.368 0.000 1.020 180 A HN 0.321 nan 8.150 nan 0.000 0.489 181 D N 1.510 121.734 120.400 -0.293 0.000 2.531 181 D HA 0.259 4.904 4.640 0.008 0.000 0.239 181 D C 0.990 177.238 176.300 -0.087 0.000 1.144 181 D CA 1.302 55.217 54.000 -0.141 0.000 0.869 181 D CB 0.519 41.275 40.800 -0.073 0.000 1.160 181 D HN 0.697 nan 8.370 nan 0.000 0.484 182 G N 1.158 109.899 108.800 -0.098 0.000 2.636 182 G HA2 0.097 4.062 3.960 0.008 0.000 0.246 182 G HA3 0.097 4.062 3.960 0.008 0.000 0.246 182 G C -0.303 174.591 174.900 -0.009 0.000 1.216 182 G CA -0.616 44.482 45.100 -0.004 0.000 0.854 182 G HN 0.450 nan 8.290 nan 0.000 0.572 183 F N 1.867 121.850 119.950 0.054 0.000 2.619 183 F HA 0.515 5.047 4.527 0.008 0.000 0.350 183 F C 0.671 176.478 175.800 0.012 0.000 1.259 183 F CA -0.363 57.688 58.000 0.086 0.000 1.204 183 F CB -0.111 38.965 39.000 0.126 0.000 1.556 183 F HN 0.432 nan 8.300 nan 0.000 0.650 184 G N 4.355 112.851 108.800 -0.507 0.000 2.732 184 G HA2 0.508 4.473 3.960 0.008 0.000 0.295 184 G HA3 0.508 4.473 3.960 0.008 0.000 0.295 184 G C -2.246 172.180 174.900 -0.789 0.000 1.456 184 G CA -0.455 44.326 45.100 -0.531 0.000 1.050 184 G HN 0.361 nan 8.290 nan 0.000 0.525 185 Y N 0.623 120.751 120.300 -0.287 0.000 2.470 185 Y HA 0.655 5.210 4.550 0.008 0.000 0.341 185 Y C 0.631 176.559 175.900 0.047 0.000 1.021 185 Y CA -0.472 57.552 58.100 -0.126 0.000 1.025 185 Y CB 2.318 40.655 38.460 -0.204 0.000 1.266 185 Y HN 0.855 nan 8.280 nan 0.000 0.448 186 A N 1.908 124.847 122.820 0.199 0.000 2.336 186 A HA 0.699 5.024 4.320 0.008 0.000 0.278 186 A C -0.618 177.092 177.584 0.210 0.000 1.371 186 A CA -0.101 52.027 52.037 0.152 0.000 0.842 186 A CB 0.462 19.506 19.000 0.073 0.000 1.363 186 A HN 0.762 nan 8.150 nan 0.000 0.517 187 N N -3.386 115.359 118.700 0.074 0.000 2.935 187 N HA 0.369 5.114 4.740 0.008 0.000 0.248 187 N C -1.088 174.385 175.510 -0.062 0.000 1.276 187 N CA -0.308 52.718 53.050 -0.041 0.000 0.906 187 N CB 1.564 39.983 38.487 -0.115 0.000 1.564 187 N HN 0.443 nan 8.380 nan 0.000 0.500 188 D N 0.165 120.500 120.400 -0.108 0.000 2.931 188 D HA 0.332 4.977 4.640 0.008 0.000 0.241 188 D C -0.355 175.877 176.300 -0.114 0.000 1.494 188 D CA 0.446 54.394 54.000 -0.087 0.000 1.260 188 D CB 0.377 41.133 40.800 -0.073 0.000 0.953 188 D HN 0.311 nan 8.370 nan 0.000 0.240 189 R N -0.574 119.846 120.500 -0.134 0.000 2.538 189 R HA 0.470 4.815 4.340 0.008 0.000 0.292 189 R C 0.251 176.429 176.300 -0.204 0.000 1.008 189 R CA 0.292 56.300 56.100 -0.153 0.000 0.896 189 R CB 1.327 31.567 30.300 -0.101 0.000 1.187 189 R HN 0.434 nan 8.270 nan 0.000 0.440 190 G N 3.835 112.463 108.800 -0.287 0.000 5.045 190 G HA2 -0.380 3.585 3.960 0.008 0.000 0.229 190 G HA3 -0.380 3.585 3.960 0.008 0.000 0.229 190 G C -0.508 174.059 174.900 -0.556 0.000 1.440 190 G CA 0.376 45.279 45.100 -0.328 0.000 0.936 190 G HN 0.718 nan 8.290 nan 0.000 0.690 191 N N 0.778 119.218 118.700 -0.433 0.000 2.489 191 N HA 0.592 5.337 4.740 0.008 0.000 0.284 191 N C -0.564 174.700 175.510 -0.410 0.000 1.158 191 N CA -0.656 52.134 53.050 -0.433 0.000 0.965 191 N CB 0.746 39.149 38.487 -0.140 0.000 1.195 191 N HN 0.649 nan 8.380 nan 0.000 0.506 192 W N -0.073 121.206 121.300 -0.034 0.000 2.436 192 W HA 0.638 5.303 4.660 0.009 0.000 0.347 192 W C -0.686 175.866 176.519 0.055 0.000 1.136 192 W CA -0.923 56.418 57.345 -0.006 0.000 1.286 192 W CB 0.881 30.282 29.460 -0.098 0.000 1.253 192 W HN 0.129 nan 8.180 nan 0.000 0.617 193 V N 2.022 122.148 119.914 0.352 0.000 2.444 193 V HA 0.255 4.380 4.120 0.008 0.000 0.294 193 V C -0.078 176.151 176.094 0.224 0.000 1.022 193 V CA -1.739 60.693 62.300 0.218 0.000 0.850 193 V CB 1.190 33.078 31.823 0.109 0.000 0.992 193 V HN 0.446 nan 8.190 nan 0.000 0.426 194 K N 5.405 125.903 120.400 0.164 0.000 2.349 194 K HA 0.407 4.732 4.320 0.008 0.000 0.288 194 K C -0.156 176.365 176.600 -0.133 0.000 1.058 194 K CA -0.403 55.860 56.287 -0.040 0.000 0.953 194 K CB 0.664 33.167 32.500 0.005 0.000 0.997 194 K HN 0.827 nan 8.250 nan 0.000 0.477 195 I N 3.426 123.838 120.570 -0.263 0.000 2.301 195 I HA 0.324 4.498 4.170 0.008 0.000 0.292 195 I C -2.336 173.657 176.117 -0.206 0.000 1.046 195 I CA -2.494 58.691 61.300 -0.192 0.000 1.282 195 I CB 0.748 38.638 38.000 -0.183 0.000 1.409 195 I HN 0.370 nan 8.210 nan 0.000 0.484 196 P HA -0.075 nan 4.420 nan 0.000 0.264 196 P C -0.947 176.289 177.300 -0.108 0.000 1.173 196 P CA 0.363 63.407 63.100 -0.094 0.000 0.761 196 P CB 0.343 32.014 31.700 -0.049 0.000 0.794 197 Q N 2.903 122.647 119.800 -0.093 0.000 2.466 197 Q HA 0.235 4.580 4.340 0.008 0.000 0.242 197 Q C 0.681 176.660 176.000 -0.036 0.000 1.046 197 Q CA -0.230 55.512 55.803 -0.102 0.000 0.841 197 Q CB 0.632 29.285 28.738 -0.141 0.000 1.193 197 Q HN 0.558 nan 8.270 nan 0.000 0.508 198 I N -2.019 118.535 120.570 -0.026 0.000 3.904 198 I HA 0.332 4.507 4.170 0.008 0.000 0.333 198 I C 0.824 176.942 176.117 0.001 0.000 1.361 198 I CA -0.521 60.786 61.300 0.011 0.000 1.116 198 I CB 0.440 38.448 38.000 0.013 0.000 1.028 198 I HN 0.260 nan 8.210 nan 0.000 0.398 199 G N 1.314 110.102 108.800 -0.021 0.000 2.570 199 G HA2 0.549 4.514 3.960 0.008 0.000 0.276 199 G HA3 0.549 4.514 3.960 0.008 0.000 0.276 199 G C -0.145 174.734 174.900 -0.035 0.000 1.346 199 G CA -0.611 44.477 45.100 -0.019 0.000 1.034 199 G HN 0.358 nan 8.290 nan 0.000 0.512 200 R N -2.585 117.895 120.500 -0.033 0.000 2.987 200 R HA 0.621 4.966 4.340 0.008 0.000 0.248 200 R C -1.417 174.857 176.300 -0.043 0.000 1.264 200 R CA -0.869 55.200 56.100 -0.051 0.000 1.026 200 R CB 1.748 32.029 30.300 -0.032 0.000 1.286 200 R HN 0.314 nan 8.270 nan 0.000 0.483 201 V N 2.384 122.271 119.914 -0.044 0.000 2.495 201 V HA 0.440 4.565 4.120 0.008 0.000 0.298 201 V C -0.581 175.502 176.094 -0.018 0.000 1.031 201 V CA -0.717 61.566 62.300 -0.028 0.000 0.871 201 V CB 1.807 33.613 31.823 -0.028 0.000 0.988 201 V HN 0.448 nan 8.190 nan 0.000 0.432 202 I N 5.852 126.413 120.570 -0.014 0.000 2.382 202 I HA 0.505 4.680 4.170 0.008 0.000 0.286 202 I C -0.331 175.779 176.117 -0.011 0.000 1.002 202 I CA -0.357 60.936 61.300 -0.011 0.000 1.135 202 I CB 1.576 39.570 38.000 -0.010 0.000 1.288 202 I HN 0.449 nan 8.210 nan 0.000 0.448 203 I N 4.854 125.419 120.570 -0.009 0.000 2.378 203 I HA 0.425 4.600 4.170 0.008 0.000 0.291 203 I C 1.132 177.242 176.117 -0.011 0.000 0.992 203 I CA -0.310 60.985 61.300 -0.009 0.000 1.154 203 I CB 2.042 40.040 38.000 -0.004 0.000 1.315 203 I HN 0.665 nan 8.210 nan 0.000 0.448 204 G N 4.850 113.641 108.800 -0.015 0.000 2.479 204 G HA2 0.071 4.036 3.960 0.008 0.000 0.275 204 G HA3 0.071 4.036 3.960 0.008 0.000 0.275 204 G C -0.311 174.580 174.900 -0.015 0.000 1.421 204 G CA -0.364 44.725 45.100 -0.017 0.000 1.059 204 G HN 0.533 nan 8.290 nan 0.000 0.535 205 D N -0.642 119.749 120.400 -0.015 0.000 2.283 205 D HA 0.350 4.995 4.640 0.008 0.000 0.248 205 D C 0.578 176.870 176.300 -0.013 0.000 1.072 205 D CA -0.180 53.812 54.000 -0.014 0.000 0.929 205 D CB 1.020 41.812 40.800 -0.013 0.000 1.182 205 D HN 0.411 nan 8.370 nan 0.000 0.433 206 R N -0.752 119.741 120.500 -0.011 0.000 3.525 206 R HA -0.136 4.208 4.340 0.008 0.000 0.276 206 R C -0.749 175.548 176.300 -0.006 0.000 1.116 206 R CA 0.072 56.168 56.100 -0.008 0.000 0.745 206 R CB -1.737 28.559 30.300 -0.007 0.000 1.185 206 R HN 0.171 nan 8.270 nan 0.000 0.454 207 V N 1.122 121.033 119.914 -0.005 0.000 2.509 207 V HA 0.220 4.345 4.120 0.008 0.000 0.284 207 V C 0.672 176.772 176.094 0.010 0.000 1.047 207 V CA -0.222 62.078 62.300 -0.001 0.000 0.952 207 V CB 1.726 33.547 31.823 -0.003 0.000 0.988 207 V HN 0.097 nan 8.190 nan 0.000 0.469 208 E N 5.026 125.236 120.200 0.016 0.000 2.165 208 E HA 0.545 4.900 4.350 0.008 0.000 0.266 208 E C -1.148 175.472 176.600 0.033 0.000 0.889 208 E CA -0.368 56.050 56.400 0.031 0.000 0.756 208 E CB 2.661 32.382 29.700 0.034 0.000 1.131 208 E HN 0.508 nan 8.360 nan 0.000 0.411 209 I N 1.670 122.267 120.570 0.045 0.000 2.465 209 I HA 0.319 4.494 4.170 0.008 0.000 0.291 209 I C 0.914 177.066 176.117 0.058 0.000 1.014 209 I CA -0.690 60.636 61.300 0.044 0.000 1.093 209 I CB 1.955 39.980 38.000 0.041 0.000 1.267 209 I HN 0.471 nan 8.210 nan 0.000 0.431 210 G N 3.598 112.425 108.800 0.045 0.000 2.516 210 G HA2 0.589 4.553 3.960 0.008 0.000 0.276 210 G HA3 0.589 4.553 3.960 0.008 0.000 0.276 210 G C -0.292 174.633 174.900 0.043 0.000 1.390 210 G CA -0.367 44.758 45.100 0.042 0.000 1.050 210 G HN 0.749 nan 8.290 nan 0.000 0.519 211 A N -2.322 120.515 122.820 0.027 0.000 2.316 211 A HA 0.496 4.821 4.320 0.008 0.000 0.284 211 A C 0.957 178.554 177.584 0.022 0.000 1.115 211 A CA 0.280 52.332 52.037 0.025 0.000 0.812 211 A CB -0.043 18.958 19.000 0.003 0.000 1.064 211 A HN 1.669 nan 8.150 nan 0.000 0.489 212 C N 0.936 120.253 119.300 0.028 0.000 4.268 212 C HA -0.111 4.353 4.460 0.008 0.000 0.299 212 C C 0.972 175.976 174.990 0.023 0.000 1.429 212 C CA 1.021 60.054 59.018 0.025 0.000 2.018 212 C CB -3.176 24.573 27.740 0.013 0.000 1.277 212 C HN 0.954 nan 8.230 nan 0.000 0.767 213 T N 1.093 115.665 114.554 0.030 0.000 2.902 213 T HA 0.612 4.967 4.350 0.008 0.000 0.283 213 T C 0.444 175.161 174.700 0.029 0.000 1.009 213 T CA 0.450 62.564 62.100 0.023 0.000 1.051 213 T CB 1.419 70.301 68.868 0.023 0.000 0.999 213 T HN 0.580 nan 8.240 nan 0.000 0.474 214 T N 0.780 115.345 114.554 0.018 0.000 2.812 214 T HA 0.718 5.073 4.350 0.008 0.000 0.282 214 T C -0.521 174.180 174.700 0.003 0.000 0.990 214 T CA -0.734 61.377 62.100 0.018 0.000 0.960 214 T CB 0.355 69.232 68.868 0.014 0.000 0.948 214 T HN 0.419 nan 8.240 nan 0.000 0.438 215 I N 3.113 123.683 120.570 0.000 0.000 2.437 215 I HA 0.276 4.450 4.170 0.008 0.000 0.279 215 I C -0.574 175.521 176.117 -0.037 0.000 1.028 215 I CA -0.828 60.464 61.300 -0.013 0.000 1.142 215 I CB 1.245 39.242 38.000 -0.004 0.000 1.266 215 I HN 0.609 nan 8.210 nan 0.000 0.461 216 D N 5.705 126.086 120.400 -0.032 0.000 2.372 216 D HA 0.140 4.785 4.640 0.008 0.000 0.243 216 D C 0.412 176.688 176.300 -0.040 0.000 1.121 216 D CA -0.100 53.874 54.000 -0.044 0.000 0.898 216 D CB 0.868 41.684 40.800 0.027 0.000 1.202 216 D HN 0.476 nan 8.370 nan 0.000 0.428 217 R N 0.107 120.556 120.500 -0.086 0.000 2.560 217 R HA 0.608 4.953 4.340 0.008 0.000 0.270 217 R C 0.567 176.864 176.300 -0.005 0.000 1.074 217 R CA -0.906 55.151 56.100 -0.072 0.000 1.140 217 R CB 0.409 30.624 30.300 -0.142 0.000 1.073 217 R HN 0.287 nan 8.270 nan 0.000 0.527 218 G N -0.223 108.581 108.800 0.006 0.000 2.539 218 G HA2 0.328 4.293 3.960 0.008 0.000 0.258 218 G HA3 0.328 4.293 3.960 0.008 0.000 0.258 218 G C 0.758 175.649 174.900 -0.016 0.000 1.202 218 G CA -0.385 44.742 45.100 0.045 0.000 0.851 218 G HN 0.818 nan 8.290 nan 0.000 0.556 219 A N 0.723 123.523 122.820 -0.034 0.000 1.841 219 A HA -0.006 4.319 4.320 0.008 0.000 0.216 219 A C 2.012 179.561 177.584 -0.058 0.000 1.199 219 A CA 1.560 53.535 52.037 -0.103 0.000 0.621 219 A CB -0.305 18.622 19.000 -0.122 0.000 0.835 219 A HN 0.471 nan 8.150 nan 0.000 0.445 220 L N -2.054 119.153 121.223 -0.027 0.000 2.641 220 L HA 0.259 4.604 4.340 0.008 0.000 0.207 220 L C 0.310 177.177 176.870 -0.005 0.000 1.049 220 L CA 0.494 55.323 54.840 -0.017 0.000 0.866 220 L CB -1.544 40.506 42.059 -0.014 0.000 1.264 220 L HN 0.233 nan 8.230 nan 0.000 0.483 221 D N 0.205 120.607 120.400 0.003 0.000 2.469 221 D HA 0.217 4.862 4.640 0.008 0.000 0.278 221 D C -0.462 175.843 176.300 0.008 0.000 1.231 221 D CA -0.197 53.807 54.000 0.008 0.000 1.075 221 D CB 0.708 41.516 40.800 0.014 0.000 1.121 221 D HN -0.036 nan 8.370 nan 0.000 0.571 222 D N -0.526 119.878 120.400 0.007 0.000 2.163 222 D HA 0.173 4.818 4.640 0.008 0.000 0.248 222 D C -0.252 176.052 176.300 0.007 0.000 1.035 222 D CA -0.194 53.808 54.000 0.002 0.000 0.872 222 D CB 1.389 42.187 40.800 -0.003 0.000 1.183 222 D HN -0.028 nan 8.370 nan 0.000 0.445 223 T N 1.468 116.025 114.554 0.004 0.000 2.814 223 T HA 0.446 4.801 4.350 0.008 0.000 0.297 223 T C -0.074 174.620 174.700 -0.009 0.000 0.956 223 T CA -0.128 61.971 62.100 -0.001 0.000 1.123 223 T CB -0.159 68.709 68.868 -0.000 0.000 0.902 223 T HN 0.205 nan 8.240 nan 0.000 0.528 224 I N 6.188 126.751 120.570 -0.012 0.000 2.499 224 I HA 0.419 4.594 4.170 0.008 0.000 0.288 224 I C -0.556 175.549 176.117 -0.019 0.000 1.048 224 I CA -0.919 60.372 61.300 -0.015 0.000 1.062 224 I CB 1.997 39.989 38.000 -0.013 0.000 1.238 224 I HN 0.432 nan 8.210 nan 0.000 0.426 225 I N 5.067 125.626 120.570 -0.019 0.000 2.330 225 I HA 0.380 4.555 4.170 0.008 0.000 0.289 225 I C 0.898 176.999 176.117 -0.027 0.000 1.001 225 I CA -0.170 61.116 61.300 -0.023 0.000 1.193 225 I CB 0.941 38.931 38.000 -0.017 0.000 1.345 225 I HN 0.628 nan 8.210 nan 0.000 0.461 226 G N 5.892 114.670 108.800 -0.038 0.000 2.651 226 G HA2 0.108 4.073 3.960 0.008 0.000 0.260 226 G HA3 0.108 4.073 3.960 0.008 0.000 0.260 226 G C 0.271 175.144 174.900 -0.046 0.000 1.216 226 G CA -0.569 44.504 45.100 -0.046 0.000 0.913 226 G HN 0.653 nan 8.290 nan 0.000 0.535 227 N N -0.157 118.515 118.700 -0.047 0.000 2.395 227 N HA 0.158 4.903 4.740 0.008 0.000 0.246 227 N C 1.353 176.834 175.510 -0.049 0.000 1.246 227 N CA 1.206 54.233 53.050 -0.040 0.000 0.879 227 N CB 0.809 39.276 38.487 -0.034 0.000 1.098 227 N HN 1.063 nan 8.380 nan 0.000 0.444 228 G N -0.039 108.743 108.800 -0.031 0.000 2.233 228 G HA2 -0.270 3.695 3.960 0.008 0.000 0.270 228 G HA3 -0.270 3.695 3.960 0.008 0.000 0.270 228 G C 0.081 174.961 174.900 -0.032 0.000 1.011 228 G CA 0.262 45.347 45.100 -0.026 0.000 0.762 228 G HN 0.452 nan 8.290 nan 0.000 0.511 229 V N 1.598 121.491 119.914 -0.035 0.000 2.583 229 V HA 0.534 4.659 4.120 0.008 0.000 0.287 229 V C 0.997 177.085 176.094 -0.010 0.000 1.051 229 V CA 0.098 62.379 62.300 -0.032 0.000 1.010 229 V CB 1.337 33.138 31.823 -0.037 0.000 0.988 229 V HN 0.514 nan 8.190 nan 0.000 0.478 230 I N 3.528 124.096 120.570 -0.002 0.000 2.406 230 I HA 0.697 4.872 4.170 0.008 0.000 0.290 230 I C -0.860 175.264 176.117 0.011 0.000 0.999 230 I CA -0.556 60.750 61.300 0.011 0.000 1.124 230 I CB 1.652 39.664 38.000 0.021 0.000 1.289 230 I HN 0.353 nan 8.210 nan 0.000 0.441 231 I N 4.714 125.292 120.570 0.015 0.000 2.466 231 I HA 0.371 4.546 4.170 0.008 0.000 0.289 231 I C -0.364 175.764 176.117 0.019 0.000 1.026 231 I CA -0.371 60.937 61.300 0.013 0.000 1.078 231 I CB 1.917 39.923 38.000 0.009 0.000 1.249 231 I HN 0.613 nan 8.210 nan 0.000 0.429 232 D N 3.748 124.158 120.400 0.017 0.000 2.469 232 D HA 0.234 4.878 4.640 0.008 0.000 0.278 232 D C -0.078 176.231 176.300 0.015 0.000 1.231 232 D CA -0.211 53.800 54.000 0.018 0.000 1.075 232 D CB 0.677 41.487 40.800 0.016 0.000 1.121 232 D HN 0.312 nan 8.370 nan 0.000 0.571 233 N N 0.548 119.255 118.700 0.012 0.000 2.479 233 N HA 0.041 4.786 4.740 0.008 0.000 0.257 233 N C -0.344 175.169 175.510 0.005 0.000 1.232 233 N CA 0.420 53.475 53.050 0.009 0.000 0.920 233 N CB 0.240 38.729 38.487 0.004 0.000 1.105 233 N HN 0.286 nan 8.380 nan 0.000 0.444 234 Q N -1.319 118.484 119.800 0.006 0.000 2.453 234 Q HA -0.217 4.127 4.340 0.008 0.000 0.294 234 Q C -0.858 175.140 176.000 -0.004 0.000 1.295 234 Q CA 0.353 56.156 55.803 0.001 0.000 0.853 234 Q CB -1.641 27.095 28.738 -0.003 0.000 1.193 234 Q HN 0.535 nan 8.270 nan 0.000 0.461 235 C N 0.856 120.155 119.300 -0.001 0.000 2.466 235 C HA 0.382 4.847 4.460 0.008 0.000 0.379 235 C C 0.822 175.805 174.990 -0.011 0.000 1.251 235 C CA -0.493 58.520 59.018 -0.008 0.000 2.263 235 C CB 1.196 28.933 27.740 -0.005 0.000 2.511 235 C HN 0.442 nan 8.230 nan 0.000 0.573 236 Q N 2.362 122.149 119.800 -0.022 0.000 2.400 236 Q HA 0.603 4.948 4.340 0.008 0.000 0.255 236 Q C -1.251 174.729 176.000 -0.033 0.000 1.008 236 Q CA 0.237 56.023 55.803 -0.029 0.000 0.841 236 Q CB 0.230 28.943 28.738 -0.043 0.000 1.220 236 Q HN 0.666 nan 8.270 nan 0.000 0.474 237 I N 4.016 124.569 120.570 -0.028 0.000 2.330 237 I HA 0.537 4.712 4.170 0.008 0.000 0.286 237 I C 0.279 176.372 176.117 -0.040 0.000 1.025 237 I CA -0.770 60.509 61.300 -0.035 0.000 1.197 237 I CB 1.317 39.302 38.000 -0.026 0.000 1.358 237 I HN 0.797 nan 8.210 nan 0.000 0.467 238 A N 5.078 127.857 122.820 -0.068 0.000 2.366 238 A HA 0.206 4.531 4.320 0.008 0.000 0.250 238 A C 0.006 177.530 177.584 -0.100 0.000 1.099 238 A CA -0.209 51.768 52.037 -0.099 0.000 0.794 238 A CB -0.095 18.785 19.000 -0.198 0.000 1.056 238 A HN 0.856 nan 8.150 nan 0.000 0.499 239 H N -1.217 117.853 119.070 -0.001 0.000 3.001 239 H HA 0.262 4.823 4.556 0.008 0.000 0.334 239 H C 0.294 175.619 175.328 -0.005 0.000 1.034 239 H CA 0.604 56.643 56.048 -0.015 0.000 1.420 239 H CB -0.337 29.413 29.762 -0.020 0.000 1.405 239 H HN 0.767 nan 8.280 nan 0.000 0.593 240 N N -0.717 118.023 118.700 0.066 0.000 2.800 240 N HA -0.217 4.528 4.740 0.008 0.000 0.250 240 N C -0.903 174.601 175.510 -0.010 0.000 1.078 240 N CA 0.761 53.833 53.050 0.037 0.000 0.804 240 N CB -1.205 37.336 38.487 0.090 0.000 1.135 240 N HN 0.405 nan 8.380 nan 0.000 0.565 241 V N 0.781 120.672 119.914 -0.039 0.000 2.811 241 V HA 0.258 4.383 4.120 0.008 0.000 0.302 241 V C 0.718 176.798 176.094 -0.024 0.000 1.063 241 V CA -0.027 62.249 62.300 -0.040 0.000 1.088 241 V CB 1.526 33.318 31.823 -0.051 0.000 0.982 241 V HN 0.013 nan 8.190 nan 0.000 0.485 242 V N 6.207 126.107 119.914 -0.024 0.000 2.483 242 V HA 0.496 4.621 4.120 0.008 0.000 0.297 242 V C -0.340 175.737 176.094 -0.030 0.000 1.027 242 V CA -0.382 61.904 62.300 -0.022 0.000 0.855 242 V CB 1.722 33.535 31.823 -0.017 0.000 0.995 242 V HN 0.633 nan 8.190 nan 0.000 0.424 243 I N 3.984 124.535 120.570 -0.032 0.000 2.382 243 I HA 0.537 4.712 4.170 0.008 0.000 0.286 243 I C 0.990 177.077 176.117 -0.051 0.000 1.002 243 I CA -0.304 60.972 61.300 -0.039 0.000 1.135 243 I CB 1.778 39.757 38.000 -0.036 0.000 1.288 243 I HN 0.724 nan 8.210 nan 0.000 0.448 244 G N 3.955 112.718 108.800 -0.062 0.000 2.569 244 G HA2 0.110 4.075 3.960 0.008 0.000 0.249 244 G HA3 0.110 4.075 3.960 0.008 0.000 0.249 244 G C -0.310 174.508 174.900 -0.137 0.000 1.216 244 G CA -0.489 44.558 45.100 -0.088 0.000 0.845 244 G HN 0.565 nan 8.290 nan 0.000 0.568 245 D N 0.914 121.211 120.400 -0.171 0.000 2.752 245 D HA -0.081 4.564 4.640 0.008 0.000 0.225 245 D C 0.978 177.043 176.300 -0.391 0.000 1.104 245 D CA 0.856 54.713 54.000 -0.238 0.000 0.832 245 D CB 0.212 40.865 40.800 -0.244 0.000 1.161 245 D HN 0.480 nan 8.370 nan 0.000 0.505 246 N N 0.223 118.772 118.700 -0.253 0.000 2.753 246 N HA -0.175 4.570 4.740 0.008 0.000 0.251 246 N C -0.491 174.933 175.510 -0.144 0.000 1.097 246 N CA 0.799 53.726 53.050 -0.205 0.000 0.786 246 N CB -1.453 36.893 38.487 -0.235 0.000 1.137 246 N HN 0.362 nan 8.380 nan 0.000 0.566 247 T N 0.973 115.449 114.554 -0.129 0.000 2.901 247 T HA 0.437 4.792 4.350 0.008 0.000 0.301 247 T C 0.709 175.398 174.700 -0.018 0.000 1.012 247 T CA 0.157 62.223 62.100 -0.056 0.000 1.135 247 T CB 1.472 70.306 68.868 -0.056 0.000 0.936 247 T HN 0.335 nan 8.240 nan 0.000 0.539 248 A N 3.070 125.896 122.820 0.009 0.000 2.288 248 A HA 0.645 4.969 4.320 0.008 0.000 0.320 248 A C -0.479 177.113 177.584 0.014 0.000 1.217 248 A CA -0.650 51.398 52.037 0.018 0.000 0.840 248 A CB 0.731 19.752 19.000 0.035 0.000 1.179 248 A HN 0.671 nan 8.150 nan 0.000 0.504 249 V N 2.960 122.880 119.914 0.010 0.000 2.326 249 V HA 0.557 4.682 4.120 0.008 0.000 0.281 249 V C 0.830 176.930 176.094 0.011 0.000 1.015 249 V CA -0.267 62.037 62.300 0.007 0.000 0.823 249 V CB 0.664 32.486 31.823 -0.001 0.000 1.009 249 V HN 1.178 nan 8.190 nan 0.000 0.436 250 A N 3.917 126.744 122.820 0.013 0.000 2.262 250 A HA 0.698 5.023 4.320 0.008 0.000 0.273 250 A C 1.015 178.604 177.584 0.008 0.000 1.202 250 A CA 0.318 52.363 52.037 0.014 0.000 0.811 250 A CB -0.042 18.967 19.000 0.015 0.000 1.159 250 A HN 1.089 nan 8.150 nan 0.000 0.505 251 G N -2.147 106.658 108.800 0.008 0.000 2.441 251 G HA2 0.513 4.477 3.960 0.008 0.000 0.243 251 G HA3 0.513 4.477 3.960 0.008 0.000 0.243 251 G C 1.093 175.993 174.900 -0.001 0.000 1.281 251 G CA 0.512 45.614 45.100 0.004 0.000 0.854 251 G HN 2.268 nan 8.290 nan 0.000 0.560 252 G N 0.034 108.831 108.800 -0.004 0.000 2.143 252 G HA2 -0.198 3.767 3.960 0.008 0.000 0.248 252 G HA3 -0.198 3.767 3.960 0.008 0.000 0.248 252 G C 0.362 175.255 174.900 -0.012 0.000 0.991 252 G CA 0.203 45.298 45.100 -0.009 0.000 0.689 252 G HN 1.193 nan 8.290 nan 0.000 0.522 253 V N 0.666 120.573 119.914 -0.011 0.000 2.637 253 V HA 0.453 4.577 4.120 0.008 0.000 0.296 253 V C 0.804 176.885 176.094 -0.022 0.000 1.046 253 V CA 0.057 62.349 62.300 -0.014 0.000 1.066 253 V CB 1.373 33.190 31.823 -0.011 0.000 0.968 253 V HN 0.286 nan 8.190 nan 0.000 0.483 254 I N 5.959 126.512 120.570 -0.028 0.000 2.354 254 I HA 0.413 4.588 4.170 0.008 0.000 0.286 254 I C 0.070 176.162 176.117 -0.042 0.000 1.007 254 I CA 0.303 61.580 61.300 -0.039 0.000 1.167 254 I CB 1.186 39.158 38.000 -0.046 0.000 1.320 254 I HN 0.472 nan 8.210 nan 0.000 0.458 255 M N 5.614 125.186 119.600 -0.047 0.000 2.125 255 M HA 0.609 5.094 4.480 0.008 0.000 0.321 255 M C 0.034 176.294 176.300 -0.067 0.000 0.983 255 M CA -0.501 54.769 55.300 -0.050 0.000 0.934 255 M CB 1.699 34.272 32.600 -0.046 0.000 1.542 255 M HN 0.665 nan 8.290 nan 0.000 0.424 256 A N 2.589 125.370 122.820 -0.065 0.000 2.296 256 A HA 0.709 5.034 4.320 0.008 0.000 0.264 256 A C 0.654 178.165 177.584 -0.121 0.000 1.097 256 A CA -0.303 51.686 52.037 -0.080 0.000 0.811 256 A CB 0.053 19.026 19.000 -0.044 0.000 1.072 256 A HN 0.907 nan 8.150 nan 0.000 0.495 257 G N -0.759 107.921 108.800 -0.199 0.000 2.353 257 G HA2 0.414 4.379 3.960 0.008 0.000 0.239 257 G HA3 0.414 4.379 3.960 0.008 0.000 0.239 257 G C 0.543 175.359 174.900 -0.139 0.000 1.295 257 G CA 0.687 45.567 45.100 -0.368 0.000 0.884 257 G HN 1.695 nan 8.290 nan 0.000 0.537 258 S N -0.998 114.638 115.700 -0.106 0.000 3.635 258 S HA -0.209 4.265 4.470 0.008 0.000 0.328 258 S C 0.221 174.836 174.600 0.025 0.000 1.135 258 S CA 0.714 58.927 58.200 0.020 0.000 0.942 258 S CB -1.516 61.761 63.200 0.128 0.000 0.930 258 S HN 1.081 nan 8.310 nan 0.000 0.512 259 L N 2.005 123.214 121.223 -0.023 0.000 2.305 259 L HA 0.606 4.951 4.340 0.008 0.000 0.281 259 L C 0.067 176.918 176.870 -0.032 0.000 1.085 259 L CA 0.328 55.149 54.840 -0.032 0.000 0.813 259 L CB 0.858 42.891 42.059 -0.043 0.000 1.157 259 L HN 0.216 nan 8.230 nan 0.000 0.436 260 K N 6.260 126.637 120.400 -0.038 0.000 2.235 260 K HA 0.569 4.894 4.320 0.008 0.000 0.266 260 K C -1.424 175.152 176.600 -0.040 0.000 0.980 260 K CA -0.500 55.767 56.287 -0.034 0.000 0.849 260 K CB 0.836 33.317 32.500 -0.031 0.000 1.098 260 K HN 0.736 nan 8.250 nan 0.000 0.445 261 I N 3.944 124.492 120.570 -0.036 0.000 2.406 261 I HA 0.277 4.452 4.170 0.008 0.000 0.290 261 I C 0.973 177.070 176.117 -0.034 0.000 0.999 261 I CA -0.979 60.299 61.300 -0.036 0.000 1.124 261 I CB 1.852 39.831 38.000 -0.035 0.000 1.289 261 I HN 0.860 nan 8.210 nan 0.000 0.441 262 G N 5.873 114.657 108.800 -0.026 0.000 2.466 262 G HA2 0.223 4.188 3.960 0.008 0.000 0.279 262 G HA3 0.223 4.188 3.960 0.008 0.000 0.279 262 G C 0.118 174.991 174.900 -0.045 0.000 1.410 262 G CA -0.392 44.695 45.100 -0.021 0.000 1.065 262 G HN 0.565 nan 8.290 nan 0.000 0.547 263 R N -2.245 118.227 120.500 -0.046 0.000 2.549 263 R HA 0.354 4.699 4.340 0.008 0.000 0.267 263 R C -0.397 175.860 176.300 -0.072 0.000 1.045 263 R CA -0.536 55.460 56.100 -0.174 0.000 1.115 263 R CB 0.435 30.604 30.300 -0.219 0.000 1.121 263 R HN 0.565 nan 8.270 nan 0.000 0.543 264 Y N -2.006 118.300 120.300 0.009 0.000 3.396 264 Y HA -0.329 4.226 4.550 0.008 0.000 0.214 264 Y C -0.170 175.740 175.900 0.016 0.000 1.203 264 Y CA -0.347 57.760 58.100 0.013 0.000 1.401 264 Y CB -1.951 36.517 38.460 0.013 0.000 1.409 264 Y HN 0.427 nan 8.280 nan 0.000 0.594 265 C N 1.785 121.130 119.300 0.074 0.000 2.351 265 C HA 0.700 5.165 4.460 0.008 0.000 0.359 265 C C 0.632 175.657 174.990 0.057 0.000 1.193 265 C CA -0.928 58.130 59.018 0.066 0.000 2.270 265 C CB 1.007 28.766 27.740 0.031 0.000 2.369 265 C HN 0.344 nan 8.230 nan 0.000 0.553 266 M N 3.085 122.720 119.600 0.058 0.000 2.053 266 M HA 0.436 4.921 4.480 0.008 0.000 0.297 266 M C -1.107 175.217 176.300 0.040 0.000 0.921 266 M CA -0.038 55.291 55.300 0.048 0.000 0.918 266 M CB 0.751 33.383 32.600 0.054 0.000 1.499 266 M HN 0.479 nan 8.290 nan 0.000 0.422 267 I N 2.278 122.864 120.570 0.027 0.000 2.312 267 I HA 0.452 4.627 4.170 0.008 0.000 0.290 267 I C 1.086 177.214 176.117 0.019 0.000 1.008 267 I CA -0.390 60.922 61.300 0.020 0.000 1.226 267 I CB 1.630 39.634 38.000 0.007 0.000 1.371 267 I HN 0.731 nan 8.210 nan 0.000 0.468 268 G N 4.003 112.816 108.800 0.022 0.000 2.569 268 G HA2 0.409 4.373 3.960 0.008 0.000 0.249 268 G HA3 0.409 4.373 3.960 0.008 0.000 0.249 268 G C 0.418 175.325 174.900 0.012 0.000 1.216 268 G CA -0.447 44.664 45.100 0.020 0.000 0.845 268 G HN 0.781 nan 8.290 nan 0.000 0.568 269 G N -1.211 107.595 108.800 0.010 0.000 2.414 269 G HA2 0.512 4.477 3.960 0.008 0.000 0.236 269 G HA3 0.512 4.477 3.960 0.008 0.000 0.236 269 G C 1.192 176.093 174.900 0.002 0.000 1.293 269 G CA 0.861 45.964 45.100 0.005 0.000 0.869 269 G HN 2.104 nan 8.290 nan 0.000 0.556 270 A N 1.264 124.082 122.820 -0.003 0.000 2.816 270 A HA -0.161 4.164 4.320 0.008 0.000 0.270 270 A C 1.180 178.761 177.584 -0.006 0.000 1.413 270 A CA 1.134 53.167 52.037 -0.007 0.000 0.866 270 A CB -2.071 16.924 19.000 -0.008 0.000 1.032 270 A HN 1.424 nan 8.150 nan 0.000 0.642 271 S N -0.815 114.883 115.700 -0.004 0.000 2.565 271 S HA 0.485 4.960 4.470 0.008 0.000 0.276 271 S C 0.252 174.845 174.600 -0.012 0.000 1.326 271 S CA 0.043 58.240 58.200 -0.004 0.000 1.045 271 S CB 1.659 64.859 63.200 0.000 0.000 0.918 271 S HN 0.864 nan 8.310 nan 0.000 0.505 272 V N 4.536 124.443 119.914 -0.013 0.000 2.378 272 V HA 0.449 4.574 4.120 0.008 0.000 0.288 272 V C -0.340 175.741 176.094 -0.022 0.000 1.016 272 V CA -0.462 61.826 62.300 -0.020 0.000 0.840 272 V CB 0.886 32.699 31.823 -0.018 0.000 0.994 272 V HN 0.743 nan 8.190 nan 0.000 0.431 273 I N 3.892 124.445 120.570 -0.028 0.000 2.389 273 I HA 0.369 4.544 4.170 0.008 0.000 0.288 273 I C 0.238 176.336 176.117 -0.030 0.000 0.999 273 I CA -0.627 60.654 61.300 -0.031 0.000 1.129 273 I CB 1.774 39.753 38.000 -0.036 0.000 1.288 273 I HN 0.553 nan 8.210 nan 0.000 0.444 274 N N 3.754 122.439 118.700 -0.024 0.000 2.305 274 N HA 0.121 4.866 4.740 0.008 0.000 0.232 274 N C 0.051 175.552 175.510 -0.016 0.000 1.274 274 N CA 0.553 53.595 53.050 -0.014 0.000 0.870 274 N CB 0.919 39.401 38.487 -0.009 0.000 1.105 274 N HN 0.788 nan 8.380 nan 0.000 0.436 275 G N -0.349 108.454 108.800 0.005 0.000 2.705 275 G HA2 0.252 4.217 3.960 0.008 0.000 0.299 275 G HA3 0.252 4.217 3.960 0.008 0.000 0.299 275 G C -0.912 174.033 174.900 0.075 0.000 1.315 275 G CA -0.451 44.659 45.100 0.017 0.000 1.045 275 G HN 0.964 nan 8.290 nan 0.000 0.517 276 H N -1.093 117.960 119.070 -0.027 0.000 2.496 276 H HA -0.167 4.394 4.556 0.008 0.000 0.323 276 H C -0.273 175.047 175.328 -0.013 0.000 1.054 276 H CA 1.219 57.259 56.048 -0.013 0.000 1.095 276 H CB -0.669 29.096 29.762 0.005 0.000 1.595 276 H HN 0.493 nan 8.280 nan 0.000 0.388 277 M N 0.987 120.487 119.600 -0.166 0.000 3.012 277 M HA 0.283 4.767 4.480 0.008 0.000 0.272 277 M C -1.817 174.414 176.300 -0.115 0.000 1.187 277 M CA -0.581 54.621 55.300 -0.163 0.000 0.813 277 M CB 2.305 34.850 32.600 -0.092 0.000 1.626 277 M HN 0.382 nan 8.290 nan 0.000 0.507 278 E N 1.485 121.623 120.200 -0.103 0.000 2.292 278 E HA 0.624 4.979 4.350 0.008 0.000 0.272 278 E C -1.997 174.556 176.600 -0.078 0.000 0.881 278 E CA -0.548 55.803 56.400 -0.081 0.000 0.754 278 E CB 2.123 31.777 29.700 -0.077 0.000 1.201 278 E HN 0.619 nan 8.360 nan 0.000 0.425 279 I N 4.538 125.068 120.570 -0.067 0.000 2.418 279 I HA 0.263 4.437 4.170 0.008 0.000 0.287 279 I C 0.470 176.560 176.117 -0.045 0.000 1.008 279 I CA -1.026 60.230 61.300 -0.073 0.000 1.104 279 I CB 1.053 39.009 38.000 -0.074 0.000 1.264 279 I HN 0.712 nan 8.210 nan 0.000 0.438 280 C N 2.992 122.269 119.300 -0.037 0.000 2.705 280 C HA 0.273 4.738 4.460 0.008 0.000 0.365 280 C C 0.551 175.551 174.990 0.017 0.000 1.353 280 C CA -0.828 58.187 59.018 -0.006 0.000 2.339 280 C CB -0.028 27.715 27.740 0.005 0.000 2.576 280 C HN 0.631 nan 8.230 nan 0.000 0.716 281 D N 0.989 121.411 120.400 0.037 0.000 2.515 281 D HA 0.067 4.712 4.640 0.008 0.000 0.232 281 D C 0.570 176.925 176.300 0.091 0.000 1.157 281 D CA 0.984 55.027 54.000 0.072 0.000 0.871 281 D CB 0.133 40.989 40.800 0.094 0.000 1.200 281 D HN 0.746 nan 8.370 nan 0.000 0.466 282 K N -1.411 119.064 120.400 0.125 0.000 3.071 282 K HA -0.166 4.159 4.320 0.008 0.000 0.265 282 K C -0.676 175.990 176.600 0.110 0.000 1.060 282 K CA 0.075 56.435 56.287 0.122 0.000 0.767 282 K CB -1.474 31.083 32.500 0.094 0.000 1.241 282 K HN 0.159 nan 8.250 nan 0.000 0.486 283 V N 0.874 120.852 119.914 0.106 0.000 2.481 283 V HA 0.249 4.373 4.120 0.008 0.000 0.286 283 V C 0.670 176.838 176.094 0.123 0.000 1.042 283 V CA -0.239 62.143 62.300 0.136 0.000 0.928 283 V CB 1.916 33.780 31.823 0.070 0.000 0.986 283 V HN 0.172 nan 8.190 nan 0.000 0.462 284 T N 4.059 118.713 114.554 0.165 0.000 2.792 284 T HA 0.544 4.899 4.350 0.008 0.000 0.280 284 T C -0.597 174.194 174.700 0.150 0.000 0.990 284 T CA -0.288 61.885 62.100 0.122 0.000 0.960 284 T CB 1.508 70.428 68.868 0.087 0.000 0.939 284 T HN 0.353 nan 8.240 nan 0.000 0.439 285 V N 4.346 124.318 119.914 0.096 0.000 2.357 285 V HA 0.329 4.454 4.120 0.008 0.000 0.284 285 V C 0.795 176.927 176.094 0.063 0.000 1.018 285 V CA -0.812 61.541 62.300 0.089 0.000 0.841 285 V CB 1.476 33.328 31.823 0.048 0.000 0.991 285 V HN 0.969 nan 8.190 nan 0.000 0.437 286 T N 3.551 118.144 114.554 0.066 0.000 2.791 286 T HA 0.198 4.552 4.350 0.008 0.000 0.323 286 T C 0.976 175.695 174.700 0.032 0.000 1.082 286 T CA 0.517 62.642 62.100 0.043 0.000 1.084 286 T CB 0.491 69.383 68.868 0.040 0.000 0.992 286 T HN 1.002 nan 8.240 nan 0.000 0.547 287 G N 0.823 109.637 108.800 0.023 0.000 2.353 287 G HA2 0.276 4.241 3.960 0.008 0.000 0.239 287 G HA3 0.276 4.241 3.960 0.008 0.000 0.239 287 G C 0.534 175.443 174.900 0.015 0.000 1.295 287 G CA -0.367 44.743 45.100 0.016 0.000 0.884 287 G HN 0.947 nan 8.290 nan 0.000 0.537 288 M N 0.113 119.719 119.600 0.010 0.000 2.818 288 M HA -0.154 4.331 4.480 0.008 0.000 0.204 288 M C 1.191 177.500 176.300 0.014 0.000 0.552 288 M CA 0.490 55.795 55.300 0.009 0.000 0.687 288 M CB -1.206 31.398 32.600 0.007 0.000 2.512 288 M HN 0.877 nan 8.290 nan 0.000 0.563 289 G N 1.451 110.262 108.800 0.018 0.000 2.313 289 G HA2 0.278 4.243 3.960 0.008 0.000 0.250 289 G HA3 0.278 4.243 3.960 0.008 0.000 0.250 289 G C -0.094 174.813 174.900 0.011 0.000 1.281 289 G CA -0.332 44.782 45.100 0.022 0.000 0.917 289 G HN 0.467 nan 8.290 nan 0.000 0.501 290 M N 4.340 123.949 119.600 0.014 0.000 2.365 290 M HA 0.317 4.802 4.480 0.008 0.000 0.350 290 M C -0.709 175.591 176.300 -0.000 0.000 1.274 290 M CA -0.505 54.799 55.300 0.007 0.000 1.252 290 M CB 0.507 33.115 32.600 0.013 0.000 1.297 290 M HN 0.132 nan 8.290 nan 0.000 0.438 291 V N 7.049 126.955 119.914 -0.013 0.000 2.258 291 V HA 0.157 4.282 4.120 0.008 0.000 0.258 291 V C 0.785 176.861 176.094 -0.030 0.000 1.121 291 V CA -0.033 62.248 62.300 -0.031 0.000 0.942 291 V CB 0.315 32.109 31.823 -0.048 0.000 1.170 291 V HN 1.015 nan 8.190 nan 0.000 0.487 292 M N 2.001 121.588 119.600 -0.022 0.000 2.357 292 M HA 0.203 4.688 4.480 0.008 0.000 0.266 292 M C 1.028 177.313 176.300 -0.025 0.000 1.095 292 M CA 1.178 56.469 55.300 -0.016 0.000 1.156 292 M CB 0.261 32.859 32.600 -0.004 0.000 1.365 292 M HN 0.419 nan 8.290 nan 0.000 0.447 293 R N 0.429 120.906 120.500 -0.038 0.000 2.598 293 R HA 0.402 4.747 4.340 0.008 0.000 0.279 293 R C -2.493 173.760 176.300 -0.079 0.000 0.984 293 R CA -1.924 54.148 56.100 -0.047 0.000 0.999 293 R CB 0.318 30.597 30.300 -0.036 0.000 1.114 293 R HN -0.115 nan 8.270 nan 0.000 0.493 294 P HA 0.055 nan 4.420 nan 0.000 0.269 294 P C -0.623 176.602 177.300 -0.126 0.000 1.209 294 P CA 0.247 63.288 63.100 -0.097 0.000 0.776 294 P CB 0.521 32.172 31.700 -0.082 0.000 0.876 295 I N 2.248 122.723 120.570 -0.159 0.000 2.354 295 I HA 0.173 4.348 4.170 0.008 0.000 0.286 295 I C 1.023 177.067 176.117 -0.122 0.000 1.007 295 I CA -0.177 60.986 61.300 -0.228 0.000 1.167 295 I CB 1.476 39.239 38.000 -0.394 0.000 1.320 295 I HN 0.386 nan 8.210 nan 0.000 0.458 296 T N 0.422 114.936 114.554 -0.066 0.000 3.010 296 T HA 0.301 4.656 4.350 0.008 0.000 0.257 296 T C 0.436 175.148 174.700 0.021 0.000 1.020 296 T CA -0.142 61.947 62.100 -0.019 0.000 0.938 296 T CB 0.161 69.021 68.868 -0.013 0.000 1.049 296 T HN 0.483 nan 8.240 nan 0.000 0.522 297 E N 2.583 122.820 120.200 0.062 0.000 2.234 297 E HA 0.432 4.787 4.350 0.008 0.000 0.266 297 E C -2.755 173.958 176.600 0.188 0.000 0.877 297 E CA -2.656 53.812 56.400 0.113 0.000 0.758 297 E CB 2.303 32.079 29.700 0.126 0.000 1.170 297 E HN 0.130 nan 8.360 nan 0.000 0.415 298 P HA 0.171 nan 4.420 nan 0.000 0.278 298 P C 0.353 177.770 177.300 0.195 0.000 1.270 298 P CA 0.251 63.444 63.100 0.155 0.000 0.800 298 P CB 0.379 32.131 31.700 0.086 0.000 1.142 299 G N -2.893 105.990 108.800 0.137 0.000 2.498 299 G HA2 0.028 3.992 3.960 0.008 0.000 0.651 299 G HA3 0.028 3.992 3.960 0.008 0.000 0.651 299 G C -1.430 173.473 174.900 0.006 0.000 1.284 299 G CA -0.451 44.656 45.100 0.010 0.000 0.950 299 G HN 0.526 nan 8.290 nan 0.000 0.511 300 V N 0.828 120.622 119.914 -0.199 0.000 2.435 300 V HA 0.716 4.841 4.120 0.008 0.000 0.290 300 V C -0.577 175.323 176.094 -0.324 0.000 1.030 300 V CA -0.417 61.815 62.300 -0.113 0.000 0.881 300 V CB 1.146 32.925 31.823 -0.073 0.000 0.983 300 V HN 0.675 nan 8.190 nan 0.000 0.445 301 Y N 1.594 121.897 120.300 0.005 0.000 2.499 301 Y HA 0.745 5.300 4.550 0.008 0.000 0.347 301 Y C 0.347 176.250 175.900 0.005 0.000 0.987 301 Y CA -0.614 57.489 58.100 0.005 0.000 1.044 301 Y CB 2.582 41.044 38.460 0.004 0.000 1.245 301 Y HN 0.594 nan 8.280 nan 0.000 0.461 302 S N 0.735 116.524 115.700 0.149 0.000 2.556 302 S HA 0.827 5.302 4.470 0.008 0.000 0.271 302 S C -1.302 173.340 174.600 0.071 0.000 1.135 302 S CA -1.045 57.205 58.200 0.084 0.000 0.858 302 S CB 1.953 65.179 63.200 0.042 0.000 1.114 302 S HN 0.665 nan 8.310 nan 0.000 0.468 303 S N -0.149 115.582 115.700 0.052 0.000 2.638 303 S HA 0.988 5.463 4.470 0.008 0.000 0.274 303 S C -0.237 174.384 174.600 0.035 0.000 1.157 303 S CA -0.481 57.745 58.200 0.043 0.000 0.826 303 S CB 1.349 64.574 63.200 0.042 0.000 1.139 303 S HN 2.174 nan 8.310 nan 0.000 0.474 304 G N 0.243 109.065 108.800 0.036 0.000 2.697 304 G HA2 0.170 4.134 3.960 0.008 0.000 0.686 304 G HA3 0.170 4.134 3.960 0.008 0.000 0.686 304 G C -1.279 173.646 174.900 0.042 0.000 1.179 304 G CA -0.850 44.272 45.100 0.038 0.000 0.765 304 G HN 0.866 nan 8.290 nan 0.000 0.649 305 I N 3.115 123.718 120.570 0.055 0.000 2.312 305 I HA 0.329 4.504 4.170 0.008 0.000 0.291 305 I C -1.009 175.144 176.117 0.061 0.000 1.031 305 I CA -2.402 58.938 61.300 0.066 0.000 1.293 305 I CB 0.200 38.258 38.000 0.097 0.000 1.403 305 I HN 0.389 nan 8.210 nan 0.000 0.484 306 P HA 0.141 nan 4.420 nan 0.000 0.271 306 P C -0.144 177.178 177.300 0.037 0.000 1.244 306 P CA -0.724 62.394 63.100 0.030 0.000 0.793 306 P CB 0.535 32.249 31.700 0.024 0.000 0.984 307 L N 1.031 122.258 121.223 0.006 0.000 2.529 307 L HA 0.014 4.359 4.340 0.008 0.000 0.287 307 L C 0.253 177.139 176.870 0.025 0.000 1.241 307 L CA 1.100 55.932 54.840 -0.014 0.000 0.857 307 L CB -0.313 41.724 42.059 -0.037 0.000 1.113 307 L HN 0.490 nan 8.230 nan 0.000 0.504 308 Q N 2.964 122.788 119.800 0.041 0.000 2.553 308 Q HA 0.640 4.985 4.340 0.008 0.000 0.293 308 Q C -2.627 173.412 176.000 0.066 0.000 1.038 308 Q CA -2.172 53.675 55.803 0.074 0.000 0.777 308 Q CB 0.415 29.230 28.738 0.129 0.000 1.487 308 Q HN 0.409 nan 8.270 nan 0.000 0.426 309 P HA -0.020 nan 4.420 nan 0.000 0.268 309 P C 0.131 177.502 177.300 0.118 0.000 1.204 309 P CA -0.048 63.089 63.100 0.062 0.000 0.768 309 P CB 0.531 32.261 31.700 0.050 0.000 0.842 310 N N 3.150 121.910 118.700 0.100 0.000 2.037 310 N HA -0.269 4.476 4.740 0.008 0.000 0.196 310 N C 1.558 177.203 175.510 0.225 0.000 1.034 310 N CA 1.836 54.993 53.050 0.179 0.000 0.861 310 N CB -0.013 38.535 38.487 0.102 0.000 1.039 310 N HN 0.389 nan 8.380 nan 0.000 0.427 311 K N 0.402 120.880 120.400 0.129 0.000 2.059 311 K HA -0.139 4.186 4.320 0.008 0.000 0.212 311 K C 2.071 178.726 176.600 0.091 0.000 1.050 311 K CA 1.724 58.068 56.287 0.095 0.000 0.927 311 K CB -0.087 32.448 32.500 0.058 0.000 0.714 311 K HN 0.037 nan 8.250 nan 0.000 0.447 312 V N -0.149 119.826 119.914 0.101 0.000 2.358 312 V HA -0.214 3.911 4.120 0.008 0.000 0.246 312 V C 1.953 178.110 176.094 0.104 0.000 1.047 312 V CA 1.914 64.264 62.300 0.083 0.000 1.035 312 V CB -0.706 31.166 31.823 0.083 0.000 0.658 312 V HN 0.599 nan 8.190 nan 0.000 0.452 313 W N 1.499 122.799 121.300 0.000 0.000 2.342 313 W HA -0.189 4.476 4.660 0.009 0.000 0.297 313 W C 2.582 179.101 176.519 0.001 0.000 1.213 313 W CA 1.706 59.052 57.345 0.001 0.000 1.251 313 W CB -0.226 29.235 29.460 0.000 0.000 1.136 313 W HN 0.042 nan 8.180 nan 0.000 0.526 314 R N 0.296 120.717 120.500 -0.131 0.000 2.105 314 R HA -0.163 4.182 4.340 0.008 0.000 0.239 314 R C 2.225 178.290 176.300 -0.392 0.000 1.135 314 R CA 2.071 57.924 56.100 -0.413 0.000 0.967 314 R CB -0.367 29.892 30.300 -0.068 0.000 0.861 314 R HN 0.235 nan 8.270 nan 0.000 0.442 315 K N -0.591 119.679 120.400 -0.217 0.000 2.062 315 K HA -0.034 4.291 4.320 0.008 0.000 0.205 315 K C 2.110 178.587 176.600 -0.205 0.000 1.051 315 K CA 1.629 57.817 56.287 -0.165 0.000 0.941 315 K CB -0.077 32.372 32.500 -0.085 0.000 0.719 315 K HN 0.110 nan 8.250 nan 0.000 0.440 316 T N 1.411 115.826 114.554 -0.231 0.000 2.674 316 T HA -0.155 4.200 4.350 0.008 0.000 0.265 316 T C 2.098 176.634 174.700 -0.274 0.000 1.039 316 T CA 1.458 63.440 62.100 -0.195 0.000 1.150 316 T CB -0.350 68.451 68.868 -0.112 0.000 0.864 316 T HN 0.322 nan 8.240 nan 0.000 0.427 317 A N 1.703 124.199 122.820 -0.539 0.000 1.892 317 A HA 0.032 4.356 4.320 0.008 0.000 0.218 317 A C 2.679 180.083 177.584 -0.300 0.000 1.188 317 A CA 2.145 53.892 52.037 -0.485 0.000 0.631 317 A CB -1.287 17.186 19.000 -0.878 0.000 0.822 317 A HN 0.526 nan 8.150 nan 0.000 0.447 318 A N -0.499 122.134 122.820 -0.311 0.000 1.940 318 A HA -0.061 4.264 4.320 0.008 0.000 0.219 318 A C 2.153 179.662 177.584 -0.125 0.000 1.176 318 A CA 1.603 53.528 52.037 -0.188 0.000 0.631 318 A CB -0.600 18.299 19.000 -0.169 0.000 0.814 318 A HN 0.496 nan 8.150 nan 0.000 0.446 319 L N -0.787 120.364 121.223 -0.121 0.000 2.217 319 L HA -0.093 4.252 4.340 0.008 0.000 0.211 319 L C 2.368 179.198 176.870 -0.066 0.000 1.107 319 L CA 0.512 55.304 54.840 -0.080 0.000 0.783 319 L CB -0.347 41.670 42.059 -0.069 0.000 0.919 319 L HN 0.228 nan 8.230 nan 0.000 0.442 320 V N -0.366 119.500 119.914 -0.079 0.000 2.453 320 V HA -0.228 3.897 4.120 0.008 0.000 0.247 320 V C 2.303 178.372 176.094 -0.042 0.000 1.048 320 V CA 1.577 63.846 62.300 -0.052 0.000 1.049 320 V CB -0.277 31.516 31.823 -0.050 0.000 0.672 320 V HN 0.413 nan 8.190 nan 0.000 0.457 321 M N -0.109 119.458 119.600 -0.056 0.000 2.557 321 M HA 0.000 4.485 4.480 0.008 0.000 0.259 321 M C 0.982 177.262 176.300 -0.032 0.000 1.086 321 M CA 0.990 56.266 55.300 -0.040 0.000 1.096 321 M CB -0.155 32.417 32.600 -0.047 0.000 1.424 321 M HN 0.325 nan 8.290 nan 0.000 0.488 322 N N 0.108 118.785 118.700 -0.038 0.000 2.275 322 N HA 0.104 4.849 4.740 0.008 0.000 0.236 322 N C 1.052 176.547 175.510 -0.024 0.000 1.154 322 N CA 0.109 53.141 53.050 -0.029 0.000 0.866 322 N CB 0.572 39.038 38.487 -0.034 0.000 1.093 322 N HN 0.223 nan 8.380 nan 0.000 0.515 323 I N 1.318 121.875 120.570 -0.022 0.000 2.502 323 I HA -0.242 3.933 4.170 0.008 0.000 0.258 323 I C 1.862 177.972 176.117 -0.012 0.000 1.172 323 I CA 1.411 62.701 61.300 -0.017 0.000 1.430 323 I CB 0.002 37.994 38.000 -0.013 0.000 1.086 323 I HN 0.066 nan 8.210 nan 0.000 0.440 324 D N 0.339 120.733 120.400 -0.011 0.000 2.085 324 D HA -0.186 4.459 4.640 0.008 0.000 0.199 324 D C 1.685 177.979 176.300 -0.009 0.000 0.981 324 D CA 1.419 55.415 54.000 -0.008 0.000 0.834 324 D CB -0.076 40.720 40.800 -0.006 0.000 0.992 324 D HN 0.307 nan 8.370 nan 0.000 0.457 325 D N 0.072 120.466 120.400 -0.011 0.000 2.149 325 D HA -0.152 4.493 4.640 0.008 0.000 0.198 325 D C 2.042 178.335 176.300 -0.011 0.000 0.990 325 D CA 0.539 54.533 54.000 -0.011 0.000 0.839 325 D CB -0.346 40.447 40.800 -0.013 0.000 0.948 325 D HN 0.308 nan 8.370 nan 0.000 0.460 326 M N -0.037 119.555 119.600 -0.013 0.000 2.254 326 M HA -0.149 4.336 4.480 0.008 0.000 0.265 326 M C 2.143 178.437 176.300 -0.010 0.000 1.066 326 M CA 1.025 56.317 55.300 -0.013 0.000 1.123 326 M CB 0.090 32.681 32.600 -0.016 0.000 1.388 326 M HN -0.115 nan 8.290 nan 0.000 0.425 327 S N 0.506 116.201 115.700 -0.008 0.000 2.356 327 S HA -0.186 4.289 4.470 0.008 0.000 0.223 327 S C 1.814 176.411 174.600 -0.005 0.000 1.032 327 S CA 1.755 59.951 58.200 -0.006 0.000 1.005 327 S CB -0.121 63.076 63.200 -0.004 0.000 0.867 327 S HN 0.552 nan 8.310 nan 0.000 0.449 328 K N 0.327 120.723 120.400 -0.005 0.000 2.057 328 K HA 0.036 4.361 4.320 0.008 0.000 0.206 328 K C 2.496 179.093 176.600 -0.005 0.000 1.050 328 K CA 1.147 57.432 56.287 -0.004 0.000 0.935 328 K CB -0.167 32.331 32.500 -0.004 0.000 0.715 328 K HN 0.275 nan 8.250 nan 0.000 0.439 329 R N 0.571 121.067 120.500 -0.006 0.000 2.119 329 R HA -0.199 4.146 4.340 0.008 0.000 0.246 329 R C 2.288 178.585 176.300 -0.005 0.000 1.146 329 R CA 1.484 57.581 56.100 -0.006 0.000 0.962 329 R CB -0.500 29.796 30.300 -0.007 0.000 0.863 329 R HN 0.132 nan 8.270 nan 0.000 0.442 330 L N 1.464 122.684 121.223 -0.005 0.000 2.056 330 L HA -0.152 4.193 4.340 0.008 0.000 0.207 330 L C 1.593 178.462 176.870 -0.003 0.000 1.078 330 L CA 1.860 56.697 54.840 -0.004 0.000 0.749 330 L CB -0.231 41.826 42.059 -0.004 0.000 0.901 330 L HN -0.022 nan 8.230 nan 0.000 0.433 331 K N -0.947 119.451 120.400 -0.003 0.000 2.211 331 K HA -0.042 4.283 4.320 0.008 0.000 0.203 331 K C 2.020 178.618 176.600 -0.002 0.000 1.050 331 K CA 1.185 57.471 56.287 -0.002 0.000 0.945 331 K CB -0.096 32.403 32.500 -0.002 0.000 0.732 331 K HN 0.329 nan 8.250 nan 0.000 0.451 332 S N 1.207 116.906 115.700 -0.003 0.000 2.383 332 S HA -0.061 4.414 4.470 0.008 0.000 0.227 332 S C 1.757 176.355 174.600 -0.002 0.000 1.026 332 S CA 0.913 59.112 58.200 -0.003 0.000 0.981 332 S CB -0.035 63.163 63.200 -0.003 0.000 0.818 332 S HN 0.093 nan 8.310 nan 0.000 0.472 333 L N 1.413 122.635 121.223 -0.003 0.000 2.179 333 L HA 0.137 4.482 4.340 0.008 0.000 0.208 333 L C 2.280 179.148 176.870 -0.002 0.000 1.096 333 L CA 1.287 56.126 54.840 -0.003 0.000 0.779 333 L CB -0.531 41.526 42.059 -0.003 0.000 0.922 333 L HN 0.247 nan 8.230 nan 0.000 0.443 334 E N -0.536 119.663 120.200 -0.002 0.000 2.338 334 E HA -0.170 4.185 4.350 0.008 0.000 0.197 334 E C 2.070 178.670 176.600 -0.001 0.000 1.007 334 E CA 0.620 57.019 56.400 -0.002 0.000 0.849 334 E CB 0.219 29.918 29.700 -0.001 0.000 0.774 334 E HN 0.400 nan 8.360 nan 0.000 0.506 335 R N -0.631 119.868 120.500 -0.001 0.000 2.167 335 R HA 0.051 4.396 4.340 0.008 0.000 0.201 335 R C 2.072 178.371 176.300 -0.001 0.000 1.024 335 R CA 0.375 56.474 56.100 -0.001 0.000 1.053 335 R CB 0.088 30.387 30.300 -0.001 0.000 0.987 335 R HN -0.158 nan 8.270 nan 0.000 0.493 336 K N 0.584 120.983 120.400 -0.001 0.000 2.280 336 K HA -0.053 4.272 4.320 0.008 0.000 0.202 336 K C 1.432 178.032 176.600 -0.001 0.000 1.047 336 K CA 1.021 57.307 56.287 -0.002 0.000 0.942 336 K CB 0.242 32.740 32.500 -0.002 0.000 0.739 336 K HN -0.028 nan 8.250 nan 0.000 0.457 337 V N 0.353 120.267 119.914 -0.001 0.000 3.565 337 V HA 0.023 4.148 4.120 0.008 0.000 0.260 337 V C 1.338 177.431 176.094 -0.001 0.000 1.231 337 V CA 0.431 62.730 62.300 -0.001 0.000 1.100 337 V CB -0.094 31.728 31.823 -0.001 0.000 0.807 337 V HN 0.252 nan 8.190 nan 0.000 0.454 338 N N 0.709 119.409 118.700 -0.001 0.000 2.080 338 N HA -0.130 4.615 4.740 0.008 0.000 0.189 338 N C 1.897 177.406 175.510 -0.001 0.000 1.036 338 N CA 1.562 54.612 53.050 -0.001 0.000 0.846 338 N CB -0.091 38.395 38.487 -0.001 0.000 1.015 338 N HN 0.524 nan 8.380 nan 0.000 0.423 339 Q N -0.284 119.516 119.800 -0.001 0.000 2.204 339 Q HA 0.075 4.420 4.340 0.008 0.000 0.198 339 Q C 0.501 176.500 176.000 -0.001 0.000 0.946 339 Q CA 0.299 56.102 55.803 -0.001 0.000 0.859 339 Q CB 0.299 29.037 28.738 -0.001 0.000 0.946 339 Q HN 0.313 nan 8.270 nan 0.000 0.474 340 Q N 1.930 121.730 119.800 -0.001 0.000 2.490 340 Q HA 0.066 4.411 4.340 0.008 0.000 0.226 340 Q C -1.348 174.651 176.000 -0.001 0.000 1.132 340 Q CA -0.230 55.572 55.803 -0.001 0.000 0.928 340 Q CB 0.409 29.146 28.738 -0.001 0.000 1.299 340 Q HN 0.102 nan 8.270 nan 0.000 0.528 341 D N 0.000 120.400 120.400 -0.001 0.000 6.856 341 D HA 0.000 4.645 4.640 0.008 0.000 0.175 341 D CA 0.000 53.999 54.000 -0.001 0.000 0.868 341 D CB 0.000 40.800 40.800 -0.001 0.000 0.688 341 D HN 0.000 nan 8.370 nan 0.000 0.683