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 1vly_1_A DATA FIRST_RESID 3 DATA SEQUENCE FTPFPPRQPT ASARLPLTLX TLDDWALATI TGADSEKYXQ GQVTADVSQX DATA SEQUENCE AEDQHLLAAH CDAKGKXWSN LRLFRDGDGF AWIERRSVRE PQLTELKKYA DATA SEQUENCE VFSKVTIAPD DERVLLGVAG FQARAALANL FSELPSKEKQ VVKEGATTLL DATA SEQUENCE WFEHPAERFL IVTDEATANX LTDKLRGEAE LNNSQQWLAL NIEAGFPVID DATA SEQUENCE AANSGQFIPQ ATNLQALGGI SFKKGCYTGQ EXVARAKFRG ANKRALWLLA DATA SEQUENCE GSASRLPEAG EDLELKXGEN WRRTGTVLAA VKLEDGQVVV QVVXNNDXEP DATA SEQUENCE DSIFRVRDDA NTLHIEPLPY SLE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 F HA 0.000 nan 4.527 nan 0.000 0.279 3 F C 0.000 175.820 175.800 0.033 0.000 0.967 3 F CA 0.000 58.011 58.000 0.018 0.000 1.383 3 F CB 0.000 39.002 39.000 0.003 0.000 1.145 4 T N 2.627 116.945 114.554 -0.393 0.000 0.554 4 T HA 0.007 4.356 4.350 -0.001 0.000 0.772 4 T C -2.896 171.537 174.700 -0.445 0.000 0.992 4 T CA -0.198 61.697 62.100 -0.341 0.000 4.069 4 T CB -0.662 68.068 68.868 -0.229 0.000 2.299 4 T HN 0.241 nan 8.240 nan 0.000 0.397 5 P HA 0.405 nan 4.420 nan 0.000 0.267 5 P C -0.016 177.278 177.300 -0.010 0.000 1.200 5 P CA -0.410 62.601 63.100 -0.149 0.000 0.772 5 P CB 0.257 31.932 31.700 -0.043 0.000 0.855 6 F N 2.795 122.718 119.950 -0.045 0.000 2.418 6 F HA 0.278 4.804 4.527 -0.001 0.000 0.341 6 F C -1.424 174.374 175.800 -0.003 0.000 1.120 6 F CA -2.850 55.133 58.000 -0.028 0.000 1.232 6 F CB -1.037 37.975 39.000 0.020 0.000 1.175 6 F HN 0.214 nan 8.300 nan 0.000 0.569 7 P HA 0.187 nan 4.420 nan 0.000 0.274 7 P C -2.676 174.691 177.300 0.112 0.000 1.231 7 P CA -1.395 61.770 63.100 0.107 0.000 0.790 7 P CB 0.081 31.815 31.700 0.057 0.000 0.951 8 P HA 0.226 nan 4.420 nan 0.000 0.275 8 P C -0.416 176.924 177.300 0.067 0.000 1.228 8 P CA -0.069 63.082 63.100 0.086 0.000 0.786 8 P CB 0.898 32.639 31.700 0.069 0.000 0.927 9 R N 0.551 121.094 120.500 0.071 0.000 2.867 9 R HA 0.534 4.874 4.340 -0.001 0.000 0.268 9 R C -0.526 175.807 176.300 0.055 0.000 1.014 9 R CA -1.227 54.904 56.100 0.053 0.000 0.946 9 R CB 0.690 31.017 30.300 0.045 0.000 1.208 9 R HN 0.179 nan 8.270 nan 0.000 0.477 10 Q N 2.450 122.276 119.800 0.042 0.000 2.274 10 Q HA 0.189 4.528 4.340 -0.001 0.000 0.280 10 Q C -2.020 174.007 176.000 0.045 0.000 1.047 10 Q CA -1.107 54.720 55.803 0.040 0.000 0.907 10 Q CB 0.887 29.642 28.738 0.029 0.000 1.171 10 Q HN 0.383 nan 8.270 nan 0.000 0.381 11 P HA 0.175 nan 4.420 nan 0.000 0.274 11 P C -0.984 176.336 177.300 0.033 0.000 1.246 11 P CA -0.377 62.753 63.100 0.051 0.000 0.795 11 P CB 1.076 32.811 31.700 0.059 0.000 1.006 12 T N -0.190 114.381 114.554 0.028 0.000 2.893 12 T HA 0.571 4.921 4.350 -0.001 0.000 0.291 12 T C -0.223 174.479 174.700 0.002 0.000 1.028 12 T CA -0.368 61.741 62.100 0.016 0.000 0.995 12 T CB 1.435 70.314 68.868 0.019 0.000 1.051 12 T HN 0.513 nan 8.240 nan 0.000 0.470 13 A N 1.556 124.373 122.820 -0.006 0.000 2.555 13 A HA 0.306 4.625 4.320 -0.001 0.000 0.233 13 A C 1.801 179.372 177.584 -0.022 0.000 1.060 13 A CA 0.315 52.340 52.037 -0.019 0.000 0.759 13 A CB -0.177 18.814 19.000 -0.014 0.000 0.995 13 A HN 1.117 nan 8.150 nan 0.000 0.506 14 S N 2.010 117.684 115.700 -0.043 0.000 2.400 14 S HA -0.149 4.321 4.470 -0.001 0.000 0.232 14 S C 1.851 176.445 174.600 -0.010 0.000 1.025 14 S CA 1.576 59.751 58.200 -0.042 0.000 0.993 14 S CB -0.697 62.455 63.200 -0.080 0.000 0.808 14 S HN 1.514 nan 8.310 nan 0.000 0.478 15 A N 1.725 124.539 122.820 -0.010 0.000 2.019 15 A HA 0.086 4.405 4.320 -0.001 0.000 0.219 15 A C 2.296 179.880 177.584 0.000 0.000 1.164 15 A CA 1.120 53.158 52.037 0.002 0.000 0.644 15 A CB -0.354 18.645 19.000 -0.002 0.000 0.805 15 A HN 0.603 nan 8.150 nan 0.000 0.449 16 R N -1.622 118.875 120.500 -0.005 0.000 2.472 16 R HA 0.250 4.589 4.340 -0.001 0.000 0.279 16 R C -0.590 175.710 176.300 -0.000 0.000 0.953 16 R CA -0.469 55.622 56.100 -0.016 0.000 1.088 16 R CB 0.169 30.458 30.300 -0.017 0.000 1.197 16 R HN 0.366 nan 8.270 nan 0.000 0.536 17 L N 2.908 124.145 121.223 0.022 0.000 2.433 17 L HA 0.232 4.571 4.340 -0.001 0.000 0.275 17 L C -2.377 174.544 176.870 0.085 0.000 1.128 17 L CA -1.927 52.940 54.840 0.045 0.000 0.875 17 L CB 0.391 42.474 42.059 0.040 0.000 1.171 17 L HN -0.129 nan 8.230 nan 0.000 0.463 18 P HA 0.055 nan 4.420 nan 0.000 0.273 18 P C -0.874 176.523 177.300 0.160 0.000 1.250 18 P CA -0.667 62.510 63.100 0.129 0.000 0.793 18 P CB 0.364 32.116 31.700 0.086 0.000 1.011 19 L N 1.198 122.539 121.223 0.197 0.000 2.640 19 L HA 0.080 4.419 4.340 -0.001 0.000 0.280 19 L C -0.424 176.523 176.870 0.128 0.000 1.229 19 L CA 1.829 56.761 54.840 0.153 0.000 0.919 19 L CB -0.820 41.316 42.059 0.128 0.000 1.168 19 L HN 0.335 nan 8.230 nan 0.000 0.496 20 T N 6.143 120.779 114.554 0.138 0.000 2.952 20 T HA 0.549 4.898 4.350 -0.001 0.000 0.305 20 T C -0.925 173.884 174.700 0.182 0.000 1.064 20 T CA -0.464 61.722 62.100 0.144 0.000 1.008 20 T CB 1.542 70.496 68.868 0.143 0.000 1.078 20 T HN 0.600 nan 8.240 nan 0.000 0.459 24 L N 2.593 123.780 121.223 -0.060 0.000 3.029 24 L HA 0.324 4.663 4.340 -0.001 0.000 0.231 24 L C 0.563 177.529 176.870 0.160 0.000 1.327 24 L CA -0.565 54.312 54.840 0.061 0.000 1.166 24 L CB -0.600 41.349 42.059 -0.183 0.000 1.532 24 L HN 0.735 nan 8.230 nan 0.000 0.473 25 D N -0.498 119.964 120.400 0.104 0.000 2.218 25 D HA -0.175 4.464 4.640 -0.001 0.000 0.204 25 D C 1.088 177.428 176.300 0.066 0.000 0.976 25 D CA 0.961 55.003 54.000 0.070 0.000 0.853 25 D CB 0.218 41.038 40.800 0.033 0.000 0.939 25 D HN 0.314 nan 8.370 nan 0.000 0.481 26 D N -0.833 119.607 120.400 0.067 0.000 2.349 26 D HA -0.014 4.625 4.640 -0.001 0.000 0.224 26 D C 0.224 176.393 176.300 -0.220 0.000 1.029 26 D CA 0.221 54.156 54.000 -0.108 0.000 0.879 26 D CB 0.175 40.830 40.800 -0.243 0.000 0.906 26 D HN 0.303 nan 8.370 nan 0.000 0.528 27 W N 0.399 121.704 121.300 0.008 0.000 2.578 27 W HA 0.657 5.316 4.660 -0.002 0.000 0.364 27 W C -0.046 176.471 176.519 -0.002 0.000 1.144 27 W CA -0.933 56.422 57.345 0.017 0.000 1.242 27 W CB 1.489 30.947 29.460 -0.004 0.000 1.382 27 W HN -0.331 nan 8.180 nan 0.000 0.625 28 A N 1.485 124.453 122.820 0.248 0.000 2.594 28 A HA 0.662 4.981 4.320 -0.001 0.000 0.295 28 A C -2.156 175.469 177.584 0.069 0.000 1.071 28 A CA -0.669 51.434 52.037 0.110 0.000 0.685 28 A CB 1.906 20.943 19.000 0.062 0.000 1.285 28 A HN 0.474 nan 8.150 nan 0.000 0.405 29 L N 0.968 122.176 121.223 -0.025 0.000 2.331 29 L HA 0.935 5.274 4.340 -0.001 0.000 0.275 29 L C 0.156 176.846 176.870 -0.300 0.000 1.022 29 L CA 0.232 54.993 54.840 -0.132 0.000 0.812 29 L CB 1.653 43.659 42.059 -0.088 0.000 1.257 29 L HN 1.373 nan 8.230 nan 0.000 0.435 30 A N 1.475 123.913 122.820 -0.636 0.000 2.556 30 A HA 0.870 5.189 4.320 -0.001 0.000 0.294 30 A C -0.823 176.062 177.584 -1.164 0.000 1.091 30 A CA 0.025 51.528 52.037 -0.890 0.000 0.704 30 A CB 1.708 20.064 19.000 -1.073 0.000 1.300 30 A HN 0.768 nan 8.150 nan 0.000 0.406 31 T N -1.344 112.719 114.554 -0.818 0.000 2.906 31 T HA 0.746 5.095 4.350 -0.001 0.000 0.295 31 T C -0.746 173.831 174.700 -0.204 0.000 1.075 31 T CA -0.494 61.293 62.100 -0.521 0.000 1.005 31 T CB 1.373 70.088 68.868 -0.256 0.000 1.136 31 T HN 1.104 nan 8.240 nan 0.000 0.498 32 I N 2.111 122.740 120.570 0.098 0.000 2.533 32 I HA 0.645 4.814 4.170 -0.001 0.000 0.290 32 I C -0.610 175.571 176.117 0.107 0.000 1.056 32 I CA -0.420 60.992 61.300 0.186 0.000 1.057 32 I CB 2.020 40.241 38.000 0.369 0.000 1.240 32 I HN 1.161 nan 8.210 nan 0.000 0.423 33 T N 2.506 117.085 114.554 0.041 0.000 2.901 33 T HA 0.979 5.328 4.350 -0.001 0.000 0.293 33 T C -0.219 174.489 174.700 0.012 0.000 1.084 33 T CA -0.313 61.795 62.100 0.014 0.000 1.008 33 T CB 1.899 70.758 68.868 -0.015 0.000 1.170 33 T HN 1.354 nan 8.240 nan 0.000 0.509 34 G N -0.551 108.254 108.800 0.008 0.000 2.406 34 G HA2 0.475 4.434 3.960 -0.001 0.000 0.680 34 G HA3 0.475 4.434 3.960 -0.001 0.000 0.680 34 G C 0.578 175.494 174.900 0.025 0.000 1.338 34 G CA -0.225 44.881 45.100 0.010 0.000 0.941 34 G HN 1.435 nan 8.290 nan 0.000 0.633 35 A N -0.605 122.230 122.820 0.025 0.000 1.978 35 A HA 0.076 4.395 4.320 -0.001 0.000 0.220 35 A C 1.663 179.281 177.584 0.057 0.000 1.170 35 A CA 2.539 54.596 52.037 0.033 0.000 0.636 35 A CB -0.199 18.819 19.000 0.029 0.000 0.810 35 A HN 0.606 nan 8.150 nan 0.000 0.448 36 D N -0.664 119.778 120.400 0.071 0.000 2.325 36 D HA 0.157 4.796 4.640 -0.001 0.000 0.225 36 D C 1.630 178.024 176.300 0.158 0.000 1.096 36 D CA 0.388 54.453 54.000 0.108 0.000 0.844 36 D CB 0.215 41.087 40.800 0.120 0.000 0.925 36 D HN 0.315 nan 8.370 nan 0.000 0.513 37 S N 0.586 116.378 115.700 0.153 0.000 2.359 37 S HA -0.227 4.242 4.470 -0.001 0.000 0.223 37 S C 1.858 176.670 174.600 0.353 0.000 1.039 37 S CA 1.176 59.526 58.200 0.248 0.000 1.042 37 S CB 0.031 63.376 63.200 0.240 0.000 0.915 37 S HN 0.436 nan 8.310 nan 0.000 0.439 38 E N 1.071 121.480 120.200 0.348 0.000 2.047 38 E HA -0.188 4.161 4.350 -0.001 0.000 0.191 38 E C 2.147 178.827 176.600 0.134 0.000 0.987 38 E CA 1.162 57.767 56.400 0.340 0.000 0.799 38 E CB -0.118 29.755 29.700 0.288 0.000 0.752 38 E HN 0.426 nan 8.360 nan 0.000 0.449 39 K N -0.420 120.052 120.400 0.120 0.000 2.063 39 K HA -0.206 4.113 4.320 -0.001 0.000 0.208 39 K C 0.977 177.602 176.600 0.042 0.000 1.048 39 K CA 0.982 57.310 56.287 0.068 0.000 0.928 39 K CB -0.312 32.238 32.500 0.083 0.000 0.713 39 K HN 0.087 nan 8.250 nan 0.000 0.442 43 G N 0.348 109.012 108.800 -0.227 0.000 2.813 43 G HA2 -0.042 3.917 3.960 -0.001 0.000 0.209 43 G HA3 -0.042 3.917 3.960 -0.001 0.000 0.209 43 G C 0.918 175.661 174.900 -0.262 0.000 1.150 43 G CA 0.558 45.522 45.100 -0.226 0.000 0.785 43 G HN 0.178 nan 8.290 nan 0.000 0.535 44 Q N -0.680 118.930 119.800 -0.317 0.000 2.211 44 Q HA 0.218 4.557 4.340 -0.001 0.000 0.242 44 Q C 0.672 176.566 176.000 -0.177 0.000 0.825 44 Q CA 0.161 55.800 55.803 -0.274 0.000 0.951 44 Q CB 1.295 29.769 28.738 -0.439 0.000 1.130 44 Q HN 0.452 nan 8.270 nan 0.000 0.496 45 V N -1.903 117.813 119.914 -0.330 0.000 3.046 45 V HA 0.571 4.690 4.120 -0.001 0.000 0.316 45 V C 1.144 176.767 176.094 -0.785 0.000 1.104 45 V CA -0.152 61.904 62.300 -0.408 0.000 1.006 45 V CB 1.536 33.110 31.823 -0.415 0.000 1.058 45 V HN 0.114 nan 8.190 nan 0.000 0.440 46 T N -1.025 113.092 114.554 -0.728 0.000 3.055 46 T HA 0.344 4.693 4.350 -0.001 0.000 0.265 46 T C 0.838 175.142 174.700 -0.660 0.000 1.111 46 T CA 0.745 62.278 62.100 -0.945 0.000 1.118 46 T CB -0.238 68.339 68.868 -0.485 0.000 0.909 46 T HN 1.544 nan 8.240 nan 0.000 0.501 47 A N 1.534 124.073 122.820 -0.469 0.000 2.302 47 A HA 0.462 4.781 4.320 -0.001 0.000 0.285 47 A C 0.017 177.422 177.584 -0.299 0.000 1.105 47 A CA -0.610 51.230 52.037 -0.328 0.000 0.816 47 A CB 0.268 19.116 19.000 -0.252 0.000 1.067 47 A HN 0.274 nan 8.150 nan 0.000 0.489 48 D N 2.059 122.337 120.400 -0.203 0.000 2.453 48 D HA 0.195 4.834 4.640 -0.001 0.000 0.223 48 D C 1.256 177.491 176.300 -0.109 0.000 1.183 48 D CA 0.028 53.942 54.000 -0.143 0.000 0.933 48 D CB 0.575 41.322 40.800 -0.088 0.000 1.038 48 D HN 0.310 nan 8.370 nan 0.000 0.513 49 V N 1.887 121.715 119.914 -0.144 0.000 3.217 49 V HA -0.078 4.041 4.120 -0.001 0.000 0.264 49 V C 1.847 177.970 176.094 0.049 0.000 1.135 49 V CA 1.314 63.556 62.300 -0.097 0.000 1.142 49 V CB -0.709 30.903 31.823 -0.352 0.000 0.754 49 V HN 0.467 nan 8.190 nan 0.000 0.484 50 S N -0.686 115.024 115.700 0.017 0.000 2.515 50 S HA 0.057 4.527 4.470 -0.001 0.000 0.231 50 S C 0.926 175.550 174.600 0.040 0.000 0.987 50 S CA 0.187 58.415 58.200 0.047 0.000 0.936 50 S CB -0.316 62.898 63.200 0.023 0.000 0.766 50 S HN 0.816 nan 8.310 nan 0.000 0.528 54 E N 0.493 120.714 120.200 0.034 0.000 2.265 54 E HA -0.169 4.180 4.350 -0.001 0.000 0.196 54 E C 0.308 176.941 176.600 0.056 0.000 0.996 54 E CA 1.700 58.121 56.400 0.036 0.000 0.832 54 E CB -0.019 29.687 29.700 0.011 0.000 0.756 54 E HN 0.696 nan 8.360 nan 0.000 0.491 55 D N -0.250 120.177 120.400 0.044 0.000 2.427 55 D HA 0.011 4.650 4.640 -0.001 0.000 0.224 55 D C 0.126 176.462 176.300 0.060 0.000 1.157 55 D CA -0.069 53.956 54.000 0.042 0.000 0.828 55 D CB -0.102 40.704 40.800 0.011 0.000 0.974 55 D HN -0.014 nan 8.370 nan 0.000 0.498 56 Q N -0.028 119.824 119.800 0.087 0.000 2.345 56 Q HA 0.491 4.830 4.340 -0.001 0.000 0.268 56 Q C -0.907 175.200 176.000 0.178 0.000 1.054 56 Q CA -0.963 54.884 55.803 0.074 0.000 0.835 56 Q CB 2.009 30.764 28.738 0.028 0.000 1.339 56 Q HN 0.495 nan 8.270 nan 0.000 0.447 57 H N -0.482 118.613 119.070 0.042 0.000 2.821 57 H HA 0.804 5.359 4.556 -0.001 0.000 0.373 57 H C -1.346 173.975 175.328 -0.011 0.000 1.165 57 H CA -1.120 54.970 56.048 0.071 0.000 1.154 57 H CB 1.150 30.940 29.762 0.047 0.000 1.765 57 H HN 0.441 nan 8.280 nan 0.000 0.549 58 L N -0.025 121.233 121.223 0.059 0.000 2.540 58 L HA 0.505 4.844 4.340 -0.001 0.000 0.256 58 L C -1.803 175.063 176.870 -0.007 0.000 1.001 58 L CA -1.274 53.520 54.840 -0.077 0.000 0.843 58 L CB 1.429 43.424 42.059 -0.107 0.000 1.436 58 L HN 0.642 nan 8.230 nan 0.000 0.410 59 L N 2.002 123.178 121.223 -0.078 0.000 2.270 59 L HA 0.894 5.233 4.340 -0.001 0.000 0.286 59 L C 0.166 176.992 176.870 -0.073 0.000 1.059 59 L CA 0.096 54.910 54.840 -0.042 0.000 0.839 59 L CB 0.185 42.187 42.059 -0.095 0.000 1.221 59 L HN 1.011 nan 8.230 nan 0.000 0.431 60 A N 3.946 126.726 122.820 -0.066 0.000 2.269 60 A HA 0.953 5.272 4.320 -0.001 0.000 0.327 60 A C -0.513 177.025 177.584 -0.077 0.000 1.112 60 A CA -0.159 51.805 52.037 -0.122 0.000 0.865 60 A CB 1.059 19.946 19.000 -0.189 0.000 1.227 60 A HN 0.844 nan 8.150 nan 0.000 0.498 61 A N -0.165 122.595 122.820 -0.099 0.000 2.340 61 A HA 0.630 4.949 4.320 -0.001 0.000 0.331 61 A C -0.572 177.014 177.584 0.003 0.000 1.140 61 A CA -0.398 51.624 52.037 -0.025 0.000 0.801 61 A CB 0.464 19.452 19.000 -0.020 0.000 1.234 61 A HN 0.978 nan 8.150 nan 0.000 0.469 62 H N 1.316 120.372 119.070 -0.024 0.000 2.595 62 H HA 0.485 5.040 4.556 -0.001 0.000 0.313 62 H C -1.010 174.421 175.328 0.172 0.000 1.023 62 H CA -0.629 55.444 56.048 0.042 0.000 1.218 62 H CB 0.736 30.526 29.762 0.045 0.000 1.403 62 H HN 0.713 nan 8.280 nan 0.000 0.477 63 C N 4.365 123.735 119.300 0.117 0.000 2.486 63 C HA 0.203 4.662 4.460 -0.001 0.000 0.348 63 C C 0.343 175.302 174.990 -0.053 0.000 1.203 63 C CA -0.735 58.233 59.018 -0.083 0.000 1.911 63 C CB 1.271 29.009 27.740 -0.003 0.000 2.340 63 C HN 0.934 nan 8.230 nan 0.000 0.511 64 D N 0.757 120.963 120.400 -0.323 0.000 2.447 64 D HA 0.345 4.984 4.640 -0.001 0.000 0.265 64 D C 0.906 177.197 176.300 -0.016 0.000 1.250 64 D CA -0.237 53.721 54.000 -0.071 0.000 1.046 64 D CB 0.402 41.012 40.800 -0.317 0.000 1.095 64 D HN 0.540 nan 8.370 nan 0.000 0.555 65 A N -0.879 121.965 122.820 0.040 0.000 2.125 65 A HA -0.087 4.232 4.320 -0.001 0.000 0.219 65 A C 1.831 179.389 177.584 -0.043 0.000 1.156 65 A CA 0.935 52.979 52.037 0.012 0.000 0.671 65 A CB -0.495 18.534 19.000 0.048 0.000 0.794 65 A HN 0.355 nan 8.150 nan 0.000 0.459 66 K N -1.407 118.949 120.400 -0.073 0.000 2.417 66 K HA 0.356 4.675 4.320 -0.001 0.000 0.196 66 K C 1.297 177.836 176.600 -0.101 0.000 1.023 66 K CA 0.612 56.846 56.287 -0.088 0.000 1.122 66 K CB -0.491 31.951 32.500 -0.098 0.000 0.850 66 K HN 1.493 nan 8.250 nan 0.000 0.521 67 G N 0.903 109.642 108.800 -0.102 0.000 2.179 67 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.260 67 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.260 67 G C 0.310 175.143 174.900 -0.112 0.000 0.977 67 G CA 0.350 45.401 45.100 -0.081 0.000 0.641 67 G HN 0.341 nan 8.290 nan 0.000 0.533 71 S N 0.637 116.491 115.700 0.258 0.000 2.595 71 S HA 0.364 4.833 4.470 -0.001 0.000 0.270 71 S C -1.316 173.395 174.600 0.186 0.000 1.145 71 S CA -0.642 57.692 58.200 0.223 0.000 0.825 71 S CB 0.319 63.675 63.200 0.259 0.000 1.107 71 S HN 0.155 nan 8.310 nan 0.000 0.461 72 N N 2.072 120.876 118.700 0.172 0.000 2.434 72 N HA 0.709 5.448 4.740 -0.001 0.000 0.266 72 N C -0.539 175.080 175.510 0.182 0.000 1.223 72 N CA -0.553 52.582 53.050 0.141 0.000 0.972 72 N CB 0.255 38.815 38.487 0.121 0.000 1.207 72 N HN 0.878 nan 8.380 nan 0.000 0.525 73 L N -4.324 116.983 121.223 0.140 0.000 2.505 73 L HA 0.592 4.931 4.340 -0.001 0.000 0.259 73 L C -0.747 176.234 176.870 0.185 0.000 0.952 73 L CA -1.157 53.804 54.840 0.201 0.000 0.840 73 L CB 2.115 44.232 42.059 0.097 0.000 1.358 73 L HN 0.566 nan 8.230 nan 0.000 0.409 74 R N 2.447 123.120 120.500 0.288 0.000 2.204 74 R HA 0.634 4.973 4.340 -0.001 0.000 0.341 74 R C -1.396 175.128 176.300 0.374 0.000 1.035 74 R CA -0.604 55.672 56.100 0.293 0.000 0.887 74 R CB 1.125 31.618 30.300 0.321 0.000 1.114 74 R HN 0.720 nan 8.270 nan 0.000 0.473 75 L N 6.355 127.755 121.223 0.295 0.000 2.322 75 L HA 0.624 4.963 4.340 -0.001 0.000 0.279 75 L C -1.218 175.907 176.870 0.426 0.000 1.036 75 L CA -0.291 54.711 54.840 0.269 0.000 0.807 75 L CB 1.173 43.276 42.059 0.074 0.000 1.226 75 L HN 0.610 nan 8.230 nan 0.000 0.433 76 F N 1.103 121.233 119.950 0.300 0.000 2.668 76 F HA 0.649 5.175 4.527 -0.002 0.000 0.309 76 F C -0.590 175.366 175.800 0.260 0.000 1.117 76 F CA -1.316 56.835 58.000 0.252 0.000 0.951 76 F CB 1.036 40.131 39.000 0.158 0.000 1.323 76 F HN 0.285 nan 8.300 nan 0.000 0.451 77 R N 1.117 121.782 120.500 0.275 0.000 2.543 77 R HA 0.383 4.722 4.340 -0.001 0.000 0.277 77 R C -1.456 174.859 176.300 0.026 0.000 1.074 77 R CA -0.061 56.009 56.100 -0.050 0.000 1.076 77 R CB 0.638 30.866 30.300 -0.119 0.000 0.993 77 R HN 0.816 nan 8.270 nan 0.000 0.459 78 D N 1.028 121.354 120.400 -0.125 0.000 2.764 78 D HA 0.318 4.957 4.640 -0.001 0.000 0.227 78 D C 0.331 176.576 176.300 -0.091 0.000 1.347 78 D CA 0.724 54.698 54.000 -0.044 0.000 0.953 78 D CB 1.248 41.993 40.800 -0.092 0.000 1.476 78 D HN 0.605 nan 8.370 nan 0.000 0.585 79 G N 4.059 112.826 108.800 -0.056 0.000 2.596 79 G HA2 -0.330 3.629 3.960 -0.001 0.000 0.295 79 G HA3 -0.330 3.629 3.960 -0.001 0.000 0.295 79 G C 0.688 175.529 174.900 -0.098 0.000 1.240 79 G CA 0.650 45.713 45.100 -0.062 0.000 0.985 79 G HN 0.733 nan 8.290 nan 0.000 0.555 80 D N 1.517 121.864 120.400 -0.089 0.000 2.328 80 D HA 0.428 5.067 4.640 -0.001 0.000 0.226 80 D C 1.144 177.350 176.300 -0.156 0.000 1.066 80 D CA 1.605 55.544 54.000 -0.102 0.000 0.861 80 D CB -0.093 40.675 40.800 -0.054 0.000 0.912 80 D HN 1.000 nan 8.370 nan 0.000 0.521 81 G N -1.106 107.566 108.800 -0.213 0.000 3.310 81 G HA2 0.562 4.521 3.960 -0.001 0.000 0.174 81 G HA3 0.562 4.521 3.960 -0.001 0.000 0.174 81 G C -1.223 173.320 174.900 -0.596 0.000 1.097 81 G CA -0.773 44.164 45.100 -0.273 0.000 0.795 81 G HN 0.082 nan 8.290 nan 0.000 0.670 82 F N -0.036 119.933 119.950 0.031 0.000 2.613 82 F HA 0.788 5.314 4.527 -0.001 0.000 0.310 82 F C 0.344 176.105 175.800 -0.065 0.000 1.085 82 F CA -0.720 57.283 58.000 0.005 0.000 0.945 82 F CB 2.438 41.496 39.000 0.096 0.000 1.298 82 F HN 0.625 nan 8.300 nan 0.000 0.455 83 A N 1.148 123.852 122.820 -0.194 0.000 2.384 83 A HA 0.929 5.248 4.320 -0.001 0.000 0.312 83 A C -2.029 175.366 177.584 -0.315 0.000 1.113 83 A CA -0.690 51.070 52.037 -0.462 0.000 0.779 83 A CB 1.160 19.703 19.000 -0.762 0.000 1.307 83 A HN 0.914 nan 8.150 nan 0.000 0.436 84 W N -0.314 120.822 121.300 -0.273 0.000 3.118 84 W HA 0.767 5.426 4.660 -0.001 0.000 0.328 84 W C -1.867 174.690 176.519 0.063 0.000 1.239 84 W CA -0.859 56.436 57.345 -0.083 0.000 1.176 84 W CB 0.773 30.218 29.460 -0.024 0.000 1.433 84 W HN 0.492 nan 8.180 nan 0.000 0.562 85 I N 2.902 123.695 120.570 0.371 0.000 2.433 85 I HA 0.445 4.614 4.170 -0.001 0.000 0.292 85 I C -0.114 176.258 176.117 0.425 0.000 1.001 85 I CA -0.820 60.667 61.300 0.311 0.000 1.119 85 I CB 1.803 39.957 38.000 0.257 0.000 1.289 85 I HN 0.699 nan 8.210 nan 0.000 0.438 86 E N 5.545 126.011 120.200 0.443 0.000 2.460 86 E HA 0.531 4.881 4.350 -0.001 0.000 0.277 86 E C -1.104 175.730 176.600 0.390 0.000 1.010 86 E CA -1.216 55.466 56.400 0.469 0.000 0.838 86 E CB 1.264 31.201 29.700 0.396 0.000 1.448 86 E HN 0.241 nan 8.360 nan 0.000 0.462 87 R N 1.013 121.622 120.500 0.182 0.000 2.590 87 R HA 0.119 4.459 4.340 -0.001 0.000 0.274 87 R C 1.079 177.367 176.300 -0.021 0.000 1.061 87 R CA 0.139 56.163 56.100 -0.128 0.000 1.081 87 R CB 0.413 30.596 30.300 -0.196 0.000 0.984 87 R HN 0.725 nan 8.270 nan 0.000 0.448 88 R N 1.353 121.811 120.500 -0.070 0.000 2.127 88 R HA -0.150 4.189 4.340 -0.001 0.000 0.238 88 R C 1.762 178.056 176.300 -0.010 0.000 1.134 88 R CA 2.036 58.127 56.100 -0.014 0.000 0.975 88 R CB -0.018 30.268 30.300 -0.024 0.000 0.865 88 R HN 0.739 nan 8.270 nan 0.000 0.447 89 S N -0.529 115.149 115.700 -0.037 0.000 2.469 89 S HA -0.085 4.384 4.470 -0.001 0.000 0.238 89 S C 1.648 176.262 174.600 0.024 0.000 0.998 89 S CA 0.954 59.146 58.200 -0.013 0.000 0.957 89 S CB 0.137 63.319 63.200 -0.029 0.000 0.764 89 S HN 0.321 nan 8.310 nan 0.000 0.514 90 V N -2.439 117.505 119.914 0.049 0.000 3.477 90 V HA 0.450 4.569 4.120 -0.001 0.000 0.297 90 V C 2.012 178.171 176.094 0.108 0.000 1.433 90 V CA 0.083 62.438 62.300 0.091 0.000 1.052 90 V CB -0.511 31.390 31.823 0.129 0.000 0.895 90 V HN 0.350 nan 8.190 nan 0.000 0.438 91 R N 1.241 121.798 120.500 0.096 0.000 2.081 91 R HA -0.166 4.173 4.340 -0.001 0.000 0.235 91 R C 2.371 178.721 176.300 0.083 0.000 1.131 91 R CA 2.126 58.294 56.100 0.114 0.000 0.960 91 R CB -0.217 30.131 30.300 0.080 0.000 0.856 91 R HN 0.633 nan 8.270 nan 0.000 0.436 92 E N 0.191 120.418 120.200 0.046 0.000 2.031 92 E HA -0.076 4.273 4.350 -0.001 0.000 0.193 92 E C -1.029 175.573 176.600 0.003 0.000 0.994 92 E CA 1.312 57.724 56.400 0.020 0.000 0.800 92 E CB -0.956 28.748 29.700 0.007 0.000 0.752 92 E HN 0.575 nan 8.360 nan 0.000 0.447 93 P HA -0.155 nan 4.420 nan 0.000 0.219 93 P C 1.742 178.967 177.300 -0.125 0.000 1.150 93 P CA 1.425 64.489 63.100 -0.061 0.000 0.814 93 P CB -0.258 31.435 31.700 -0.011 0.000 0.787 94 Q N 0.374 120.175 119.800 0.001 0.000 2.061 94 Q HA -0.130 4.210 4.340 -0.001 0.000 0.204 94 Q C 2.301 178.349 176.000 0.079 0.000 0.984 94 Q CA 1.422 57.261 55.803 0.059 0.000 0.846 94 Q CB -0.692 28.190 28.738 0.241 0.000 0.902 94 Q HN 0.277 nan 8.270 nan 0.000 0.421 95 L N -0.001 121.285 121.223 0.104 0.000 2.056 95 L HA -0.159 4.180 4.340 -0.001 0.000 0.207 95 L C 2.536 179.420 176.870 0.022 0.000 1.078 95 L CA 1.552 56.461 54.840 0.115 0.000 0.749 95 L CB -0.702 41.418 42.059 0.102 0.000 0.901 95 L HN 0.200 nan 8.230 nan 0.000 0.433 96 T N -0.758 113.766 114.554 -0.049 0.000 2.684 96 T HA -0.170 4.179 4.350 -0.001 0.000 0.267 96 T C 1.775 176.383 174.700 -0.153 0.000 1.036 96 T CA 1.282 63.322 62.100 -0.099 0.000 1.148 96 T CB -0.111 68.682 68.868 -0.125 0.000 0.863 96 T HN 0.296 nan 8.240 nan 0.000 0.436 97 E N 0.727 120.760 120.200 -0.277 0.000 2.107 97 E HA 0.007 4.356 4.350 -0.001 0.000 0.191 97 E C 2.197 178.802 176.600 0.008 0.000 0.982 97 E CA 0.455 56.627 56.400 -0.380 0.000 0.809 97 E CB -0.481 28.495 29.700 -1.208 0.000 0.756 97 E HN 0.311 nan 8.360 nan 0.000 0.459 98 L N 1.477 122.782 121.223 0.136 0.000 2.093 98 L HA -0.125 4.214 4.340 -0.001 0.000 0.208 98 L C 1.786 178.821 176.870 0.276 0.000 1.085 98 L CA 1.763 56.707 54.840 0.173 0.000 0.755 98 L CB -0.118 41.946 42.059 0.008 0.000 0.904 98 L HN -0.095 nan 8.230 nan 0.000 0.435 99 K N -1.401 119.077 120.400 0.130 0.000 2.432 99 K HA -0.066 4.253 4.320 -0.001 0.000 0.196 99 K C 1.973 178.593 176.600 0.033 0.000 1.038 99 K CA 0.290 56.626 56.287 0.081 0.000 0.986 99 K CB 0.119 32.621 32.500 0.003 0.000 0.782 99 K HN 0.044 nan 8.250 nan 0.000 0.485 100 K N -0.084 120.270 120.400 -0.076 0.000 2.211 100 K HA -0.128 4.191 4.320 -0.001 0.000 0.204 100 K C 1.119 177.530 176.600 -0.315 0.000 1.047 100 K CA 1.277 57.382 56.287 -0.304 0.000 0.935 100 K CB -0.330 31.828 32.500 -0.571 0.000 0.728 100 K HN 0.398 nan 8.250 nan 0.000 0.452 101 Y N -1.401 118.980 120.300 0.134 0.000 2.485 101 Y HA 0.438 4.987 4.550 -0.001 0.000 0.260 101 Y C 1.601 177.658 175.900 0.262 0.000 1.173 101 Y CA 0.067 58.264 58.100 0.163 0.000 1.252 101 Y CB 0.312 38.840 38.460 0.113 0.000 1.123 101 Y HN 0.119 nan 8.280 nan 0.000 0.524 102 A N -0.568 122.406 122.820 0.257 0.000 2.500 102 A HA 0.236 4.555 4.320 -0.001 0.000 0.267 102 A C 1.806 179.361 177.584 -0.049 0.000 1.290 102 A CA 0.180 52.267 52.037 0.083 0.000 0.928 102 A CB -0.538 18.344 19.000 -0.197 0.000 1.066 102 A HN 0.285 nan 8.150 nan 0.000 0.516 103 V N -0.959 118.877 119.914 -0.131 0.000 2.324 103 V HA -0.215 3.904 4.120 -0.001 0.000 0.250 103 V C 1.535 177.378 176.094 -0.419 0.000 1.060 103 V CA 2.504 64.572 62.300 -0.386 0.000 1.042 103 V CB -0.487 30.934 31.823 -0.670 0.000 0.650 103 V HN 0.602 nan 8.190 nan 0.000 0.450 104 F N -0.340 119.636 119.950 0.045 0.000 2.706 104 F HA 0.423 4.949 4.527 -0.001 0.000 0.313 104 F C 1.242 177.065 175.800 0.038 0.000 1.096 104 F CA -0.615 57.406 58.000 0.035 0.000 1.219 104 F CB -0.345 38.679 39.000 0.041 0.000 1.051 104 F HN -0.049 nan 8.300 nan 0.000 0.568 105 S N 0.762 116.568 115.700 0.176 0.000 2.576 105 S HA 0.122 4.591 4.470 -0.001 0.000 0.276 105 S C 0.617 175.250 174.600 0.053 0.000 1.339 105 S CA -0.501 57.776 58.200 0.129 0.000 1.039 105 S CB 0.537 63.817 63.200 0.133 0.000 0.902 105 S HN 0.151 nan 8.310 nan 0.000 0.516 106 K N 2.055 122.489 120.400 0.057 0.000 2.737 106 K HA 0.254 4.574 4.320 -0.001 0.000 0.251 106 K C -0.328 176.272 176.600 -0.001 0.000 1.280 106 K CA -0.244 56.063 56.287 0.032 0.000 1.219 106 K CB -0.582 31.944 32.500 0.044 0.000 1.587 106 K HN 0.441 nan 8.250 nan 0.000 0.279 107 V N -2.769 117.111 119.914 -0.057 0.000 3.114 107 V HA 0.553 4.672 4.120 -0.001 0.000 0.308 107 V C -0.669 175.367 176.094 -0.098 0.000 1.168 107 V CA -0.765 61.478 62.300 -0.095 0.000 1.015 107 V CB 2.294 33.977 31.823 -0.234 0.000 1.050 107 V HN 0.110 nan 8.190 nan 0.000 0.433 108 T N 4.222 118.736 114.554 -0.067 0.000 2.840 108 T HA 0.715 5.064 4.350 -0.001 0.000 0.287 108 T C -0.564 174.111 174.700 -0.041 0.000 0.991 108 T CA -0.045 62.021 62.100 -0.057 0.000 0.964 108 T CB 0.991 69.836 68.868 -0.038 0.000 0.954 108 T HN 0.684 nan 8.240 nan 0.000 0.438 109 I N 2.942 123.487 120.570 -0.041 0.000 2.406 109 I HA 0.776 4.945 4.170 -0.001 0.000 0.290 109 I C -0.013 176.092 176.117 -0.020 0.000 0.999 109 I CA -0.637 60.669 61.300 0.010 0.000 1.124 109 I CB 1.484 39.513 38.000 0.050 0.000 1.289 109 I HN 0.732 nan 8.210 nan 0.000 0.441 110 A N 7.972 130.755 122.820 -0.062 0.000 2.594 110 A HA 0.848 5.167 4.320 -0.001 0.000 0.295 110 A C -2.907 174.591 177.584 -0.143 0.000 1.071 110 A CA -1.363 50.625 52.037 -0.081 0.000 0.685 110 A CB 1.771 20.726 19.000 -0.075 0.000 1.285 110 A HN 0.387 nan 8.150 nan 0.000 0.405 111 P HA 0.263 nan 4.420 nan 0.000 0.272 111 P C -1.253 175.968 177.300 -0.132 0.000 1.230 111 P CA 0.258 63.278 63.100 -0.132 0.000 0.788 111 P CB 0.830 32.485 31.700 -0.074 0.000 0.949 112 D N 1.048 121.362 120.400 -0.142 0.000 2.440 112 D HA 0.150 4.789 4.640 -0.001 0.000 0.252 112 D C -0.559 175.697 176.300 -0.074 0.000 1.180 112 D CA -0.196 53.739 54.000 -0.109 0.000 0.894 112 D CB 0.301 41.022 40.800 -0.132 0.000 1.111 112 D HN 0.087 nan 8.370 nan 0.000 0.544 113 D N 2.680 123.050 120.400 -0.051 0.000 2.440 113 D HA 0.077 4.716 4.640 -0.001 0.000 0.216 113 D C 1.404 177.691 176.300 -0.022 0.000 1.150 113 D CA 0.209 54.191 54.000 -0.030 0.000 0.832 113 D CB 1.029 41.817 40.800 -0.020 0.000 0.992 113 D HN 0.670 nan 8.370 nan 0.000 0.502 114 E N 0.982 121.164 120.200 -0.030 0.000 2.075 114 E HA 0.000 4.350 4.350 -0.001 0.000 0.190 114 E C 1.378 177.960 176.600 -0.031 0.000 0.969 114 E CA 0.379 56.764 56.400 -0.025 0.000 0.815 114 E CB -0.086 29.598 29.700 -0.027 0.000 0.776 114 E HN 0.135 nan 8.360 nan 0.000 0.457 115 R N -0.481 119.995 120.500 -0.040 0.000 2.679 115 R HA 0.493 4.832 4.340 -0.001 0.000 0.269 115 R C -0.557 175.706 176.300 -0.062 0.000 1.076 115 R CA -0.275 55.795 56.100 -0.050 0.000 1.160 115 R CB 1.516 31.793 30.300 -0.038 0.000 1.054 115 R HN 0.251 nan 8.270 nan 0.000 0.507 116 V N 3.479 123.332 119.914 -0.102 0.000 2.581 116 V HA 0.349 4.468 4.120 -0.001 0.000 0.303 116 V C -0.151 175.856 176.094 -0.145 0.000 1.041 116 V CA -0.762 61.454 62.300 -0.141 0.000 0.907 116 V CB 1.765 33.408 31.823 -0.300 0.000 0.994 116 V HN 0.490 nan 8.190 nan 0.000 0.442 117 L N 5.798 126.944 121.223 -0.129 0.000 2.287 117 L HA 0.620 4.959 4.340 -0.001 0.000 0.287 117 L C -0.680 176.062 176.870 -0.215 0.000 1.022 117 L CA -0.185 54.556 54.840 -0.166 0.000 0.814 117 L CB 1.142 43.121 42.059 -0.133 0.000 1.217 117 L HN 0.394 nan 8.230 nan 0.000 0.420 118 L N 2.141 123.214 121.223 -0.250 0.000 2.323 118 L HA 0.837 5.176 4.340 -0.001 0.000 0.265 118 L C 0.222 176.900 176.870 -0.321 0.000 1.012 118 L CA -0.723 53.981 54.840 -0.227 0.000 0.820 118 L CB 2.252 44.232 42.059 -0.132 0.000 1.334 118 L HN 0.604 nan 8.230 nan 0.000 0.427 119 G N 0.392 109.044 108.800 -0.248 0.000 2.482 119 G HA2 0.666 4.625 3.960 -0.001 0.000 0.317 119 G HA3 0.666 4.625 3.960 -0.001 0.000 0.317 119 G C -1.478 173.504 174.900 0.137 0.000 1.241 119 G CA -0.404 44.571 45.100 -0.210 0.000 0.967 119 G HN 0.262 nan 8.290 nan 0.000 0.482 120 V N 0.563 120.641 119.914 0.273 0.000 2.577 120 V HA 0.860 4.979 4.120 -0.001 0.000 0.303 120 V C 0.208 176.508 176.094 0.344 0.000 1.042 120 V CA -0.316 62.160 62.300 0.294 0.000 0.872 120 V CB 0.841 32.819 31.823 0.259 0.000 0.998 120 V HN 1.322 nan 8.190 nan 0.000 0.423 121 A N 3.065 126.034 122.820 0.249 0.000 2.567 121 A HA 1.058 5.378 4.320 -0.001 0.000 0.289 121 A C 0.123 177.791 177.584 0.140 0.000 1.177 121 A CA -0.074 52.059 52.037 0.160 0.000 0.694 121 A CB 1.408 20.450 19.000 0.069 0.000 1.292 121 A HN 2.386 nan 8.150 nan 0.000 0.425 122 G N -1.326 107.535 108.800 0.101 0.000 2.660 122 G HA2 0.284 4.244 3.960 -0.001 0.000 0.215 122 G HA3 0.284 4.244 3.960 -0.001 0.000 0.215 122 G C -0.275 174.737 174.900 0.186 0.000 1.345 122 G CA -0.078 45.103 45.100 0.135 0.000 0.877 122 G HN 2.074 nan 8.290 nan 0.000 0.549 123 F N 2.480 122.461 119.950 0.053 0.000 2.590 123 F HA 0.352 4.878 4.527 -0.001 0.000 0.389 123 F C 1.799 177.642 175.800 0.072 0.000 1.049 123 F CA 1.537 59.570 58.000 0.055 0.000 1.199 123 F CB -0.103 38.922 39.000 0.042 0.000 1.058 123 F HN 0.724 nan 8.300 nan 0.000 0.556 124 Q N 2.858 122.396 119.800 -0.436 0.000 2.481 124 Q HA -0.306 4.033 4.340 -0.001 0.000 0.272 124 Q C 1.370 177.316 176.000 -0.090 0.000 1.157 124 Q CA 0.510 56.084 55.803 -0.383 0.000 0.935 124 Q CB -1.932 26.410 28.738 -0.660 0.000 1.338 124 Q HN 0.856 nan 8.270 nan 0.000 0.494 125 A N 0.843 123.694 122.820 0.051 0.000 1.892 125 A HA -0.258 4.061 4.320 -0.001 0.000 0.218 125 A C 1.907 179.583 177.584 0.154 0.000 1.188 125 A CA 1.897 54.031 52.037 0.161 0.000 0.631 125 A CB -0.480 18.703 19.000 0.304 0.000 0.822 125 A HN 0.514 nan 8.150 nan 0.000 0.447 126 R N -0.400 120.243 120.500 0.238 0.000 2.080 126 R HA -0.111 4.228 4.340 -0.001 0.000 0.236 126 R C 2.306 178.620 176.300 0.024 0.000 1.137 126 R CA 1.696 57.901 56.100 0.176 0.000 0.943 126 R CB -0.507 29.967 30.300 0.291 0.000 0.846 126 R HN 0.412 nan 8.270 nan 0.000 0.431 127 A N 0.685 123.508 122.820 0.006 0.000 1.933 127 A HA -0.104 4.215 4.320 -0.001 0.000 0.218 127 A C 2.381 179.947 177.584 -0.031 0.000 1.175 127 A CA 1.724 53.746 52.037 -0.025 0.000 0.628 127 A CB -0.809 18.157 19.000 -0.057 0.000 0.814 127 A HN 0.592 nan 8.150 nan 0.000 0.444 128 A N -0.509 122.294 122.820 -0.029 0.000 1.902 128 A HA -0.017 4.302 4.320 -0.001 0.000 0.217 128 A C 2.141 179.711 177.584 -0.023 0.000 1.181 128 A CA 1.488 53.514 52.037 -0.019 0.000 0.623 128 A CB -0.486 18.516 19.000 0.003 0.000 0.818 128 A HN 0.469 nan 8.150 nan 0.000 0.443 129 L N -1.096 120.102 121.223 -0.043 0.000 2.240 129 L HA -0.048 4.291 4.340 -0.001 0.000 0.211 129 L C 2.919 179.783 176.870 -0.010 0.000 1.106 129 L CA 0.666 55.482 54.840 -0.039 0.000 0.793 129 L CB -0.355 41.589 42.059 -0.191 0.000 0.927 129 L HN 0.440 nan 8.230 nan 0.000 0.446 130 A N 0.086 122.886 122.820 -0.034 0.000 2.070 130 A HA -0.184 4.135 4.320 -0.001 0.000 0.220 130 A C 1.835 179.411 177.584 -0.013 0.000 1.159 130 A CA 1.415 53.445 52.037 -0.011 0.000 0.656 130 A CB -0.417 18.577 19.000 -0.010 0.000 0.800 130 A HN 0.424 nan 8.150 nan 0.000 0.453 131 N N -0.315 118.366 118.700 -0.032 0.000 2.459 131 N HA 0.027 4.766 4.740 -0.001 0.000 0.181 131 N C 1.189 176.640 175.510 -0.097 0.000 1.046 131 N CA 0.909 53.928 53.050 -0.051 0.000 0.904 131 N CB -0.056 38.402 38.487 -0.048 0.000 0.964 131 N HN 0.553 nan 8.380 nan 0.000 0.444 132 L N -1.778 119.362 121.223 -0.139 0.000 2.701 132 L HA 0.328 4.667 4.340 -0.001 0.000 0.238 132 L C -0.495 175.980 176.870 -0.660 0.000 1.106 132 L CA 0.135 54.762 54.840 -0.355 0.000 0.898 132 L CB 0.275 42.100 42.059 -0.390 0.000 1.188 132 L HN -0.139 nan 8.230 nan 0.000 0.508 133 F N -1.065 118.843 119.950 -0.070 0.000 2.599 133 F HA 0.234 4.761 4.527 -0.001 0.000 0.311 133 F C 1.326 177.092 175.800 -0.055 0.000 1.076 133 F CA -0.674 57.286 58.000 -0.065 0.000 0.937 133 F CB 1.824 40.774 39.000 -0.084 0.000 1.282 133 F HN -0.208 nan 8.300 nan 0.000 0.460 134 S N -0.522 115.267 115.700 0.149 0.000 2.368 134 S HA -0.047 4.422 4.470 -0.001 0.000 0.224 134 S C 0.377 175.012 174.600 0.058 0.000 1.029 134 S CA 0.743 58.983 58.200 0.068 0.000 0.988 134 S CB -0.062 63.165 63.200 0.046 0.000 0.838 134 S HN 0.707 nan 8.310 nan 0.000 0.462 135 E N -0.162 120.078 120.200 0.067 0.000 2.272 135 E HA 0.596 4.945 4.350 -0.001 0.000 0.269 135 E C -1.570 175.032 176.600 0.004 0.000 0.877 135 E CA -0.684 55.731 56.400 0.026 0.000 0.755 135 E CB 1.419 31.124 29.700 0.008 0.000 1.192 135 E HN 0.293 nan 8.360 nan 0.000 0.422 136 L N 4.770 125.991 121.223 -0.003 0.000 2.330 136 L HA 0.591 4.930 4.340 -0.001 0.000 0.271 136 L C -2.013 174.889 176.870 0.054 0.000 1.013 136 L CA -2.104 52.729 54.840 -0.011 0.000 0.816 136 L CB 1.633 43.681 42.059 -0.019 0.000 1.287 136 L HN 0.510 nan 8.230 nan 0.000 0.435 137 P HA 0.238 nan 4.420 nan 0.000 0.274 137 P C -0.949 176.367 177.300 0.027 0.000 1.256 137 P CA -0.215 62.954 63.100 0.115 0.000 0.795 137 P CB 1.550 33.382 31.700 0.220 0.000 1.038 138 S N -1.778 113.692 115.700 -0.384 0.000 2.661 138 S HA 0.262 4.732 4.470 -0.001 0.000 0.268 138 S C 0.916 174.629 174.600 -1.479 0.000 1.162 138 S CA -0.812 56.768 58.200 -1.034 0.000 0.817 138 S CB 1.248 64.155 63.200 -0.487 0.000 1.141 138 S HN 0.409 nan 8.310 nan 0.000 0.477 139 K N 0.296 119.637 120.400 -1.766 0.000 2.113 139 K HA -0.134 4.185 4.320 -0.001 0.000 0.208 139 K C 1.167 177.447 176.600 -0.533 0.000 1.047 139 K CA 2.102 57.636 56.287 -1.255 0.000 0.928 139 K CB -0.307 31.799 32.500 -0.655 0.000 0.716 139 K HN 0.626 nan 8.250 nan 0.000 0.446 140 E N 0.017 119.973 120.200 -0.407 0.000 2.371 140 E HA 0.017 4.366 4.350 -0.001 0.000 0.194 140 E C -0.070 176.427 176.600 -0.171 0.000 1.012 140 E CA 0.642 56.909 56.400 -0.222 0.000 0.860 140 E CB 0.413 30.012 29.700 -0.170 0.000 0.811 140 E HN 0.031 nan 8.360 nan 0.000 0.502 141 K N 0.631 120.910 120.400 -0.202 0.000 2.790 141 K HA 0.156 4.475 4.320 -0.001 0.000 0.253 141 K C -0.233 176.317 176.600 -0.082 0.000 1.082 141 K CA 0.003 56.224 56.287 -0.111 0.000 1.067 141 K CB 0.371 32.821 32.500 -0.084 0.000 1.284 141 K HN -0.120 nan 8.250 nan 0.000 0.529 142 Q N 0.674 120.464 119.800 -0.018 0.000 2.432 142 Q HA 0.093 4.432 4.340 -0.001 0.000 0.205 142 Q C -0.033 176.098 176.000 0.218 0.000 0.945 142 Q CA 0.404 56.283 55.803 0.126 0.000 0.924 142 Q CB 0.866 29.683 28.738 0.132 0.000 1.016 142 Q HN 0.215 nan 8.270 nan 0.000 0.503 143 V N 0.902 120.882 119.914 0.110 0.000 2.577 143 V HA 0.375 4.494 4.120 -0.001 0.000 0.303 143 V C -0.528 175.567 176.094 0.001 0.000 1.042 143 V CA -0.738 61.588 62.300 0.044 0.000 0.872 143 V CB 2.148 33.996 31.823 0.041 0.000 0.998 143 V HN -0.206 nan 8.190 nan 0.000 0.423 144 V N 4.625 124.517 119.914 -0.036 0.000 2.735 144 V HA 0.581 4.700 4.120 -0.001 0.000 0.310 144 V C -0.382 175.660 176.094 -0.086 0.000 1.061 144 V CA -0.914 61.355 62.300 -0.051 0.000 0.913 144 V CB 2.389 34.181 31.823 -0.051 0.000 1.005 144 V HN 0.849 nan 8.190 nan 0.000 0.428 145 K N 2.867 123.232 120.400 -0.057 0.000 2.324 145 K HA 0.675 4.994 4.320 -0.001 0.000 0.253 145 K C -0.952 175.630 176.600 -0.030 0.000 0.932 145 K CA -0.642 55.613 56.287 -0.052 0.000 0.799 145 K CB 2.589 35.076 32.500 -0.021 0.000 1.154 145 K HN 0.738 nan 8.250 nan 0.000 0.425 146 E N 1.916 122.106 120.200 -0.018 0.000 2.302 146 E HA 0.283 4.632 4.350 -0.001 0.000 0.263 146 E C 0.195 176.823 176.600 0.046 0.000 0.897 146 E CA -0.213 56.206 56.400 0.033 0.000 0.809 146 E CB 1.019 30.777 29.700 0.097 0.000 1.270 146 E HN 0.757 nan 8.360 nan 0.000 0.410 147 G N 3.475 112.294 108.800 0.031 0.000 2.660 147 G HA2 -0.462 3.498 3.960 -0.001 0.000 0.321 147 G HA3 -0.462 3.498 3.960 -0.001 0.000 0.321 147 G C 0.953 175.864 174.900 0.019 0.000 1.246 147 G CA 0.659 45.775 45.100 0.025 0.000 1.000 147 G HN 0.950 nan 8.290 nan 0.000 0.550 148 A N -0.521 122.312 122.820 0.022 0.000 2.235 148 A HA 0.500 4.819 4.320 -0.001 0.000 0.208 148 A C 1.284 178.871 177.584 0.004 0.000 1.172 148 A CA 2.055 54.098 52.037 0.010 0.000 0.786 148 A CB -0.218 18.785 19.000 0.005 0.000 0.804 148 A HN 1.040 nan 8.150 nan 0.000 0.479 149 T N 0.792 115.351 114.554 0.009 0.000 2.824 149 T HA 0.502 4.851 4.350 -0.001 0.000 0.280 149 T C -0.401 174.243 174.700 -0.094 0.000 0.995 149 T CA -0.085 61.993 62.100 -0.036 0.000 1.009 149 T CB 1.494 70.363 68.868 0.002 0.000 0.955 149 T HN 0.109 nan 8.240 nan 0.000 0.452 150 T N 3.847 118.316 114.554 -0.141 0.000 2.792 150 T HA 0.556 4.905 4.350 -0.001 0.000 0.280 150 T C -0.442 174.087 174.700 -0.286 0.000 0.990 150 T CA -0.621 61.358 62.100 -0.202 0.000 0.960 150 T CB 0.562 69.298 68.868 -0.219 0.000 0.939 150 T HN 0.327 nan 8.240 nan 0.000 0.439 151 L N 4.061 125.121 121.223 -0.272 0.000 2.313 151 L HA 0.588 4.927 4.340 -0.001 0.000 0.283 151 L C -0.611 176.181 176.870 -0.130 0.000 1.013 151 L CA -0.904 53.804 54.840 -0.220 0.000 0.816 151 L CB 1.261 43.167 42.059 -0.255 0.000 1.236 151 L HN 0.376 nan 8.230 nan 0.000 0.419 152 L N 2.189 123.354 121.223 -0.097 0.000 2.313 152 L HA 0.397 4.737 4.340 -0.001 0.000 0.283 152 L C -0.887 176.107 176.870 0.207 0.000 1.013 152 L CA -0.427 54.325 54.840 -0.148 0.000 0.816 152 L CB 1.767 43.495 42.059 -0.551 0.000 1.236 152 L HN 0.605 nan 8.230 nan 0.000 0.419 153 W N 4.483 125.825 121.300 0.070 0.000 2.365 153 W HA 0.559 5.218 4.660 -0.002 0.000 0.316 153 W C -1.398 175.142 176.519 0.036 0.000 1.164 153 W CA -0.238 57.141 57.345 0.057 0.000 1.204 153 W CB 0.860 30.329 29.460 0.015 0.000 1.213 153 W HN 0.139 nan 8.180 nan 0.000 0.539 154 F N 4.413 123.810 119.950 -0.921 0.000 2.540 154 F HA 0.201 4.727 4.527 -0.001 0.000 0.317 154 F C 1.174 175.989 175.800 -1.643 0.000 1.104 154 F CA -0.967 56.475 58.000 -0.929 0.000 0.913 154 F CB 2.122 40.878 39.000 -0.407 0.000 1.170 154 F HN 0.535 nan 8.300 nan 0.000 0.450 155 E N 0.884 120.258 120.200 -1.376 0.000 2.170 155 E HA -0.029 4.320 4.350 -0.001 0.000 0.191 155 E C -0.113 176.052 176.600 -0.724 0.000 0.981 155 E CA 0.652 56.360 56.400 -1.155 0.000 0.830 155 E CB 0.292 29.366 29.700 -1.044 0.000 0.775 155 E HN 0.471 nan 8.360 nan 0.000 0.470 156 H N -0.845 118.124 119.070 -0.168 0.000 2.569 156 H HA 0.168 4.724 4.556 -0.001 0.000 0.357 156 H C -1.844 173.294 175.328 -0.317 0.000 1.153 156 H CA -2.315 53.632 56.048 -0.167 0.000 1.193 156 H CB 1.631 31.341 29.762 -0.087 0.000 1.602 156 H HN 0.037 nan 8.280 nan 0.000 0.523 157 P HA 0.079 nan 4.420 nan 0.000 0.231 157 P C 0.035 177.293 177.300 -0.071 0.000 1.168 157 P CA 0.595 63.627 63.100 -0.112 0.000 0.779 157 P CB 0.954 32.550 31.700 -0.173 0.000 0.844 158 A N -0.766 121.969 122.820 -0.141 0.000 2.569 158 A HA 0.426 4.745 4.320 -0.001 0.000 0.290 158 A C -0.812 176.643 177.584 -0.215 0.000 1.136 158 A CA -0.755 51.208 52.037 -0.123 0.000 0.710 158 A CB 0.743 19.705 19.000 -0.063 0.000 1.303 158 A HN -0.050 nan 8.150 nan 0.000 0.413 159 E N 0.318 120.407 120.200 -0.185 0.000 2.465 159 E HA 0.309 4.658 4.350 -0.001 0.000 0.260 159 E C 0.031 176.435 176.600 -0.327 0.000 0.980 159 E CA 0.367 56.583 56.400 -0.305 0.000 0.927 159 E CB 0.299 29.935 29.700 -0.107 0.000 0.934 159 E HN 0.602 nan 8.360 nan 0.000 0.459 160 R N 2.398 122.570 120.500 -0.547 0.000 2.733 160 R HA 0.487 4.826 4.340 -0.001 0.000 0.272 160 R C -1.513 174.495 176.300 -0.487 0.000 1.029 160 R CA -0.894 54.985 56.100 -0.369 0.000 0.888 160 R CB 0.790 30.904 30.300 -0.311 0.000 1.251 160 R HN 0.257 nan 8.270 nan 0.000 0.464 161 F N 0.712 120.775 119.950 0.188 0.000 2.547 161 F HA 0.506 5.033 4.527 -0.001 0.000 0.316 161 F C -0.527 175.359 175.800 0.143 0.000 1.121 161 F CA -0.913 57.211 58.000 0.208 0.000 0.911 161 F CB 2.335 41.410 39.000 0.124 0.000 1.179 161 F HN 0.283 nan 8.300 nan 0.000 0.443 162 L N 4.798 126.166 121.223 0.242 0.000 2.296 162 L HA 0.639 4.978 4.340 -0.001 0.000 0.286 162 L C -1.038 175.757 176.870 -0.125 0.000 1.023 162 L CA -0.442 54.320 54.840 -0.131 0.000 0.812 162 L CB 0.858 42.807 42.059 -0.185 0.000 1.223 162 L HN 0.562 nan 8.230 nan 0.000 0.421 163 I N 5.569 126.027 120.570 -0.186 0.000 2.354 163 I HA 0.328 4.497 4.170 -0.001 0.000 0.292 163 I C -0.699 175.303 176.117 -0.191 0.000 0.989 163 I CA -0.814 60.376 61.300 -0.182 0.000 1.188 163 I CB 1.867 39.793 38.000 -0.124 0.000 1.342 163 I HN 0.235 nan 8.210 nan 0.000 0.457 164 V N 5.347 125.152 119.914 -0.182 0.000 2.334 164 V HA 0.542 4.661 4.120 -0.001 0.000 0.281 164 V C 0.006 176.044 176.094 -0.093 0.000 1.016 164 V CA -0.160 62.068 62.300 -0.121 0.000 0.832 164 V CB 1.297 33.079 31.823 -0.069 0.000 0.999 164 V HN 0.877 nan 8.190 nan 0.000 0.439 165 T N 2.514 117.013 114.554 -0.091 0.000 2.671 165 T HA 0.449 4.798 4.350 -0.001 0.000 0.300 165 T C -1.754 172.895 174.700 -0.085 0.000 1.238 165 T CA -0.515 61.541 62.100 -0.072 0.000 1.020 165 T CB 1.881 70.718 68.868 -0.052 0.000 1.503 165 T HN 0.801 nan 8.240 nan 0.000 0.497 166 D N 0.217 120.575 120.400 -0.070 0.000 2.388 166 D HA 0.365 5.004 4.640 -0.001 0.000 0.254 166 D C 1.035 177.264 176.300 -0.118 0.000 1.111 166 D CA -0.473 53.483 54.000 -0.073 0.000 0.993 166 D CB 0.448 41.225 40.800 -0.039 0.000 1.118 166 D HN 0.647 nan 8.370 nan 0.000 0.502 167 E N -0.175 119.969 120.200 -0.094 0.000 2.085 167 E HA -0.215 4.134 4.350 -0.001 0.000 0.194 167 E C 1.941 178.500 176.600 -0.069 0.000 0.994 167 E CA 1.455 57.796 56.400 -0.099 0.000 0.801 167 E CB -0.210 29.494 29.700 0.007 0.000 0.743 167 E HN 0.613 nan 8.360 nan 0.000 0.453 168 A N 0.908 123.709 122.820 -0.032 0.000 1.908 168 A HA -0.190 4.129 4.320 -0.001 0.000 0.218 168 A C 2.387 179.952 177.584 -0.030 0.000 1.181 168 A CA 2.033 54.062 52.037 -0.013 0.000 0.627 168 A CB -0.834 18.161 19.000 -0.009 0.000 0.818 168 A HN 0.189 nan 8.150 nan 0.000 0.445 169 T N 0.065 114.589 114.554 -0.050 0.000 2.857 169 T HA 0.097 4.446 4.350 -0.001 0.000 0.266 169 T C 2.197 176.853 174.700 -0.073 0.000 1.048 169 T CA 1.244 63.317 62.100 -0.044 0.000 1.139 169 T CB -0.364 68.505 68.868 0.002 0.000 0.874 169 T HN 0.587 nan 8.240 nan 0.000 0.455 170 A N 2.223 124.932 122.820 -0.185 0.000 1.902 170 A HA -0.060 4.259 4.320 -0.001 0.000 0.217 170 A C 1.507 179.029 177.584 -0.105 0.000 1.181 170 A CA 0.866 52.689 52.037 -0.356 0.000 0.623 170 A CB -0.468 17.925 19.000 -1.013 0.000 0.818 170 A HN 0.374 nan 8.150 nan 0.000 0.443 174 T N -0.065 114.594 114.554 0.175 0.000 2.708 174 T HA -0.141 4.208 4.350 -0.001 0.000 0.266 174 T C 1.140 175.898 174.700 0.096 0.000 1.037 174 T CA 1.855 64.084 62.100 0.214 0.000 1.146 174 T CB -0.162 68.949 68.868 0.405 0.000 0.865 174 T HN 0.218 nan 8.240 nan 0.000 0.435 175 D N 0.917 121.366 120.400 0.082 0.000 2.144 175 D HA -0.044 4.595 4.640 -0.001 0.000 0.199 175 D C 2.258 178.567 176.300 0.014 0.000 0.984 175 D CA 0.867 54.890 54.000 0.037 0.000 0.834 175 D CB -0.094 40.725 40.800 0.033 0.000 0.955 175 D HN 0.200 nan 8.370 nan 0.000 0.465 176 K N 0.148 120.553 120.400 0.007 0.000 2.155 176 K HA 0.049 4.368 4.320 -0.001 0.000 0.203 176 K C 2.000 178.598 176.600 -0.003 0.000 1.052 176 K CA 0.314 56.594 56.287 -0.011 0.000 0.948 176 K CB 0.043 32.520 32.500 -0.038 0.000 0.728 176 K HN 0.264 nan 8.250 nan 0.000 0.448 177 L N 0.160 121.391 121.223 0.013 0.000 2.616 177 L HA 0.146 4.485 4.340 -0.001 0.000 0.229 177 L C 1.029 177.900 176.870 0.002 0.000 1.110 177 L CA -0.271 54.579 54.840 0.017 0.000 0.884 177 L CB 0.145 42.230 42.059 0.044 0.000 1.115 177 L HN 0.008 nan 8.230 nan 0.000 0.481 178 R N 0.889 121.382 120.500 -0.011 0.000 2.538 178 R HA 0.142 4.481 4.340 -0.001 0.000 0.282 178 R C 1.131 177.416 176.300 -0.025 0.000 1.009 178 R CA 1.125 57.203 56.100 -0.037 0.000 1.063 178 R CB 0.238 30.515 30.300 -0.040 0.000 0.945 178 R HN 0.284 nan 8.270 nan 0.000 0.414 179 G N 2.925 111.707 108.800 -0.030 0.000 2.184 179 G HA2 -0.303 3.656 3.960 -0.001 0.000 0.264 179 G HA3 -0.303 3.656 3.960 -0.001 0.000 0.264 179 G C 0.460 175.360 174.900 0.000 0.000 0.975 179 G CA 0.659 45.749 45.100 -0.015 0.000 0.642 179 G HN 0.736 nan 8.290 nan 0.000 0.536 180 E N -0.540 119.664 120.200 0.006 0.000 2.520 180 E HA 0.482 4.831 4.350 -0.001 0.000 0.201 180 E C 1.372 177.995 176.600 0.038 0.000 0.894 180 E CA 0.267 56.681 56.400 0.024 0.000 1.161 180 E CB 0.382 30.095 29.700 0.022 0.000 1.137 180 E HN 0.659 nan 8.360 nan 0.000 0.510 181 A N 2.034 124.874 122.820 0.034 0.000 2.331 181 A HA 0.204 4.523 4.320 -0.001 0.000 0.283 181 A C -0.190 177.410 177.584 0.026 0.000 1.142 181 A CA -0.272 51.796 52.037 0.051 0.000 0.812 181 A CB 0.302 19.342 19.000 0.067 0.000 1.074 181 A HN 0.056 nan 8.150 nan 0.000 0.497 182 E N 0.942 121.167 120.200 0.042 0.000 2.404 182 E HA 0.296 4.645 4.350 -0.001 0.000 0.261 182 E C -0.838 175.774 176.600 0.020 0.000 1.074 182 E CA 0.075 56.489 56.400 0.023 0.000 0.917 182 E CB 0.617 30.342 29.700 0.043 0.000 0.965 182 E HN 0.543 nan 8.360 nan 0.000 0.433 183 L N 2.697 123.898 121.223 -0.036 0.000 2.307 183 L HA 0.451 4.791 4.340 -0.001 0.000 0.284 183 L C 0.137 177.063 176.870 0.094 0.000 1.023 183 L CA -0.662 54.139 54.840 -0.066 0.000 0.810 183 L CB 0.994 42.770 42.059 -0.471 0.000 1.231 183 L HN 0.471 nan 8.230 nan 0.000 0.423 184 N N 0.967 119.832 118.700 0.274 0.000 2.972 184 N HA 0.385 5.124 4.740 -0.001 0.000 0.262 184 N C -1.285 174.420 175.510 0.325 0.000 1.478 184 N CA -0.515 52.687 53.050 0.253 0.000 0.841 184 N CB 1.955 40.551 38.487 0.182 0.000 1.512 184 N HN 0.704 nan 8.380 nan 0.000 0.548 185 N N -1.441 117.398 118.700 0.230 0.000 2.992 185 N HA 0.307 5.046 4.740 -0.001 0.000 0.338 185 N C 0.437 176.075 175.510 0.214 0.000 1.376 185 N CA -0.148 53.016 53.050 0.190 0.000 0.778 185 N CB -0.452 38.123 38.487 0.147 0.000 1.232 185 N HN 0.291 nan 8.380 nan 0.000 0.581 186 S N -0.459 115.374 115.700 0.221 0.000 2.419 186 S HA -0.111 4.358 4.470 -0.001 0.000 0.233 186 S C 1.533 176.366 174.600 0.387 0.000 1.016 186 S CA 0.801 59.223 58.200 0.371 0.000 0.974 186 S CB -0.320 63.069 63.200 0.315 0.000 0.786 186 S HN 0.457 nan 8.310 nan 0.000 0.492 187 Q N 0.837 120.778 119.800 0.236 0.000 2.181 187 Q HA -0.153 4.186 4.340 -0.001 0.000 0.205 187 Q C 2.211 178.333 176.000 0.204 0.000 0.980 187 Q CA 1.250 57.169 55.803 0.192 0.000 0.862 187 Q CB -0.414 28.396 28.738 0.121 0.000 0.905 187 Q HN 0.550 nan 8.270 nan 0.000 0.429 188 Q N -0.138 119.790 119.800 0.214 0.000 2.079 188 Q HA -0.118 4.221 4.340 -0.001 0.000 0.200 188 Q C 1.583 177.697 176.000 0.191 0.000 0.974 188 Q CA 1.165 57.073 55.803 0.175 0.000 0.840 188 Q CB -0.381 28.459 28.738 0.169 0.000 0.898 188 Q HN 0.498 nan 8.270 nan 0.000 0.430 189 W N 0.024 121.375 121.300 0.086 0.000 2.388 189 W HA -0.163 4.496 4.660 -0.001 0.000 0.294 189 W C 1.522 178.106 176.519 0.109 0.000 1.212 189 W CA 1.120 58.463 57.345 -0.004 0.000 1.271 189 W CB -0.165 29.208 29.460 -0.146 0.000 1.126 189 W HN 0.363 nan 8.180 nan 0.000 0.535 190 L N 1.999 123.529 121.223 0.511 0.000 2.012 190 L HA -0.141 4.198 4.340 -0.001 0.000 0.210 190 L C 2.636 179.600 176.870 0.156 0.000 1.073 190 L CA 3.000 58.100 54.840 0.434 0.000 0.748 190 L CB -1.336 40.935 42.059 0.353 0.000 0.891 190 L HN -0.056 nan 8.230 nan 0.000 0.431 191 A N -0.656 122.220 122.820 0.093 0.000 1.940 191 A HA -0.203 4.116 4.320 -0.001 0.000 0.219 191 A C 2.263 179.801 177.584 -0.077 0.000 1.176 191 A CA 2.124 54.167 52.037 0.011 0.000 0.631 191 A CB -0.933 18.075 19.000 0.014 0.000 0.814 191 A HN 0.525 nan 8.150 nan 0.000 0.446 192 L N -0.603 120.522 121.223 -0.163 0.000 2.093 192 L HA -0.182 4.157 4.340 -0.001 0.000 0.208 192 L C 2.260 178.915 176.870 -0.358 0.000 1.085 192 L CA 1.249 55.900 54.840 -0.316 0.000 0.755 192 L CB -0.622 41.124 42.059 -0.521 0.000 0.904 192 L HN 0.324 nan 8.230 nan 0.000 0.435 193 N N 0.308 118.839 118.700 -0.283 0.000 2.188 193 N HA -0.110 4.629 4.740 -0.001 0.000 0.184 193 N C 1.863 177.311 175.510 -0.104 0.000 1.018 193 N CA 1.183 54.136 53.050 -0.161 0.000 0.858 193 N CB -0.226 38.330 38.487 0.116 0.000 0.989 193 N HN 0.270 nan 8.380 nan 0.000 0.426 194 I N 1.045 121.589 120.570 -0.044 0.000 2.163 194 I HA -0.255 3.914 4.170 -0.001 0.000 0.243 194 I C 2.372 178.432 176.117 -0.094 0.000 1.085 194 I CA 1.213 62.494 61.300 -0.032 0.000 1.347 194 I CB -0.251 37.745 38.000 -0.008 0.000 1.044 194 I HN 0.236 nan 8.210 nan 0.000 0.408 195 E N 1.209 121.329 120.200 -0.133 0.000 2.118 195 E HA -0.246 4.103 4.350 -0.001 0.000 0.195 195 E C 2.111 178.584 176.600 -0.212 0.000 0.992 195 E CA 1.363 57.674 56.400 -0.149 0.000 0.804 195 E CB -0.019 29.595 29.700 -0.144 0.000 0.741 195 E HN 0.512 nan 8.360 nan 0.000 0.458 196 A N -0.016 122.589 122.820 -0.359 0.000 2.169 196 A HA 0.200 4.519 4.320 -0.001 0.000 0.212 196 A C 1.682 179.048 177.584 -0.363 0.000 1.153 196 A CA 0.940 52.635 52.037 -0.571 0.000 0.756 196 A CB -0.358 17.875 19.000 -1.278 0.000 0.813 196 A HN 0.468 nan 8.150 nan 0.000 0.471 197 G N -1.397 107.316 108.800 -0.145 0.000 2.198 197 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.257 197 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.257 197 G C -0.296 174.831 174.900 0.378 0.000 1.042 197 G CA 0.104 45.282 45.100 0.130 0.000 0.791 197 G HN 0.269 nan 8.290 nan 0.000 0.502 198 F N 1.562 121.576 119.950 0.107 0.000 2.391 198 F HA 0.421 4.947 4.527 -0.002 0.000 0.359 198 F C -1.393 174.475 175.800 0.112 0.000 1.122 198 F CA -3.715 54.341 58.000 0.092 0.000 1.120 198 F CB 1.244 40.303 39.000 0.098 0.000 1.142 198 F HN -0.067 nan 8.300 nan 0.000 0.483 199 P HA 0.119 nan 4.420 nan 0.000 0.271 199 P C -0.580 176.861 177.300 0.234 0.000 1.216 199 P CA 0.030 63.243 63.100 0.188 0.000 0.771 199 P CB 1.542 33.309 31.700 0.111 0.000 0.864 200 V N 5.092 125.131 119.914 0.210 0.000 2.448 200 V HA 0.305 4.424 4.120 -0.001 0.000 0.295 200 V C 0.337 176.528 176.094 0.162 0.000 1.025 200 V CA -0.547 61.893 62.300 0.234 0.000 0.859 200 V CB 1.619 33.587 31.823 0.242 0.000 0.988 200 V HN 0.381 nan 8.190 nan 0.000 0.431 201 I N 4.084 124.754 120.570 0.166 0.000 2.371 201 I HA 0.435 4.604 4.170 -0.001 0.000 0.282 201 I C -0.038 176.140 176.117 0.102 0.000 1.031 201 I CA -0.262 61.128 61.300 0.151 0.000 1.180 201 I CB 1.146 39.253 38.000 0.178 0.000 1.336 201 I HN 0.527 nan 8.210 nan 0.000 0.467 202 D N 3.496 123.939 120.400 0.071 0.000 2.432 202 D HA 0.402 5.042 4.640 -0.001 0.000 0.258 202 D C 1.203 177.538 176.300 0.058 0.000 1.146 202 D CA -0.274 53.745 54.000 0.032 0.000 1.015 202 D CB 1.747 42.545 40.800 -0.003 0.000 1.107 202 D HN 0.497 nan 8.370 nan 0.000 0.529 203 A N 0.715 123.560 122.820 0.041 0.000 1.917 203 A HA -0.205 4.114 4.320 -0.001 0.000 0.219 203 A C 1.963 179.578 177.584 0.052 0.000 1.182 203 A CA 2.609 54.678 52.037 0.053 0.000 0.633 203 A CB -0.840 18.182 19.000 0.036 0.000 0.819 203 A HN 0.578 nan 8.150 nan 0.000 0.448 204 A N -0.516 122.329 122.820 0.042 0.000 2.070 204 A HA -0.139 4.180 4.320 -0.001 0.000 0.220 204 A C 1.646 179.249 177.584 0.031 0.000 1.159 204 A CA 1.622 53.679 52.037 0.033 0.000 0.656 204 A CB -0.393 18.627 19.000 0.033 0.000 0.800 204 A HN 0.549 nan 8.150 nan 0.000 0.453 205 N N -0.419 118.321 118.700 0.067 0.000 2.236 205 N HA 0.065 4.804 4.740 -0.001 0.000 0.196 205 N C 0.169 175.710 175.510 0.053 0.000 1.114 205 N CA 0.216 53.317 53.050 0.085 0.000 0.859 205 N CB 0.266 38.910 38.487 0.262 0.000 0.982 205 N HN 0.285 nan 8.380 nan 0.000 0.493 206 S N -0.423 115.313 115.700 0.060 0.000 2.549 206 S HA 0.355 4.824 4.470 -0.001 0.000 0.283 206 S C 1.354 175.933 174.600 -0.035 0.000 1.320 206 S CA 0.717 58.962 58.200 0.075 0.000 1.058 206 S CB 0.189 63.484 63.200 0.159 0.000 0.882 206 S HN 0.582 nan 8.310 nan 0.000 0.498 207 G N 3.966 112.674 108.800 -0.154 0.000 2.162 207 G HA2 -0.203 3.757 3.960 -0.001 0.000 0.260 207 G HA3 -0.203 3.757 3.960 -0.001 0.000 0.260 207 G C 0.643 175.350 174.900 -0.322 0.000 0.976 207 G CA 0.601 45.498 45.100 -0.339 0.000 0.655 207 G HN 0.653 nan 8.290 nan 0.000 0.533 208 Q N -1.363 118.221 119.800 -0.359 0.000 2.396 208 Q HA 0.377 4.716 4.340 -0.001 0.000 0.220 208 Q C 0.276 175.818 176.000 -0.763 0.000 0.900 208 Q CA 0.721 56.147 55.803 -0.629 0.000 0.925 208 Q CB 0.506 28.701 28.738 -0.906 0.000 1.065 208 Q HN 0.536 nan 8.270 nan 0.000 0.535 209 F N 0.826 120.738 119.950 -0.064 0.000 2.540 209 F HA 0.407 4.933 4.527 -0.001 0.000 0.317 209 F C 0.416 176.183 175.800 -0.056 0.000 1.104 209 F CA -2.052 55.924 58.000 -0.039 0.000 0.913 209 F CB 1.103 40.099 39.000 -0.006 0.000 1.170 209 F HN -0.170 nan 8.300 nan 0.000 0.450 210 I N 1.243 121.906 120.570 0.154 0.000 2.779 210 I HA 0.312 4.481 4.170 -0.001 0.000 0.285 210 I C -1.988 174.188 176.117 0.099 0.000 1.134 210 I CA -1.573 59.773 61.300 0.078 0.000 1.398 210 I CB 0.548 38.577 38.000 0.048 0.000 1.404 210 I HN 0.342 nan 8.210 nan 0.000 0.587 211 P HA -0.167 nan 4.420 nan 0.000 0.216 211 P C 1.162 178.494 177.300 0.052 0.000 1.150 211 P CA 1.551 64.683 63.100 0.053 0.000 0.837 211 P CB 0.041 31.757 31.700 0.028 0.000 0.786 212 Q N -0.864 118.976 119.800 0.067 0.000 2.364 212 Q HA 0.009 4.348 4.340 -0.001 0.000 0.207 212 Q C 2.083 178.104 176.000 0.034 0.000 0.970 212 Q CA 1.278 57.119 55.803 0.062 0.000 0.888 212 Q CB -0.921 27.866 28.738 0.082 0.000 0.951 212 Q HN 0.185 nan 8.270 nan 0.000 0.469 213 A N 0.369 123.213 122.820 0.039 0.000 2.121 213 A HA -0.111 4.208 4.320 -0.001 0.000 0.218 213 A C 1.923 179.448 177.584 -0.098 0.000 1.154 213 A CA 1.578 53.616 52.037 0.001 0.000 0.679 213 A CB -0.413 18.631 19.000 0.074 0.000 0.795 213 A HN 0.418 nan 8.150 nan 0.000 0.458 214 T N -4.641 109.871 114.554 -0.071 0.000 3.174 214 T HA 0.226 4.576 4.350 -0.001 0.000 0.269 214 T C 0.325 175.025 174.700 0.001 0.000 1.017 214 T CA 0.257 62.312 62.100 -0.075 0.000 0.899 214 T CB -0.265 68.564 68.868 -0.066 0.000 1.077 214 T HN 0.380 nan 8.240 nan 0.000 0.552 215 N N -0.180 118.526 118.700 0.012 0.000 2.850 215 N HA -0.134 4.605 4.740 -0.001 0.000 0.249 215 N C 0.455 175.981 175.510 0.027 0.000 1.060 215 N CA 0.739 53.821 53.050 0.053 0.000 0.825 215 N CB -1.899 36.685 38.487 0.163 0.000 1.132 215 N HN 0.403 nan 8.380 nan 0.000 0.564 216 L N 1.642 122.871 121.223 0.010 0.000 2.191 216 L HA -0.145 4.194 4.340 -0.001 0.000 0.212 216 L C 2.677 179.530 176.870 -0.028 0.000 1.103 216 L CA 1.955 56.778 54.840 -0.028 0.000 0.769 216 L CB -0.243 41.800 42.059 -0.025 0.000 0.908 216 L HN 0.372 nan 8.230 nan 0.000 0.438 217 Q N -0.576 119.248 119.800 0.039 0.000 2.226 217 Q HA -0.130 4.209 4.340 -0.001 0.000 0.204 217 Q C 1.709 177.739 176.000 0.051 0.000 0.975 217 Q CA 1.762 57.628 55.803 0.105 0.000 0.866 217 Q CB -0.581 28.296 28.738 0.232 0.000 0.915 217 Q HN 0.494 nan 8.270 nan 0.000 0.440 218 A N 0.372 123.192 122.820 -0.001 0.000 2.238 218 A HA 0.293 4.612 4.320 -0.001 0.000 0.210 218 A C 1.669 179.136 177.584 -0.195 0.000 1.179 218 A CA -0.087 51.925 52.037 -0.043 0.000 0.827 218 A CB 0.048 19.078 19.000 0.050 0.000 0.856 218 A HN 0.312 nan 8.150 nan 0.000 0.488 219 L N -1.496 119.597 121.223 -0.217 0.000 2.857 219 L HA 0.308 4.648 4.340 -0.001 0.000 0.249 219 L C 1.392 178.134 176.870 -0.212 0.000 1.172 219 L CA 0.462 55.124 54.840 -0.297 0.000 0.980 219 L CB 0.312 42.159 42.059 -0.353 0.000 1.299 219 L HN 0.470 nan 8.230 nan 0.000 0.535 220 G N 0.293 109.011 108.800 -0.137 0.000 2.136 220 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.242 220 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.242 220 G C 0.830 175.651 174.900 -0.131 0.000 0.989 220 G CA 0.194 45.225 45.100 -0.115 0.000 0.682 220 G HN 0.490 nan 8.290 nan 0.000 0.522 221 G N -0.638 108.079 108.800 -0.137 0.000 3.042 221 G HA2 0.499 4.458 3.960 -0.001 0.000 0.212 221 G HA3 0.499 4.458 3.960 -0.001 0.000 0.212 221 G C 0.473 175.253 174.900 -0.200 0.000 1.166 221 G CA 0.445 45.453 45.100 -0.154 0.000 0.767 221 G HN 0.637 nan 8.290 nan 0.000 0.546 222 I N 0.573 121.011 120.570 -0.220 0.000 2.499 222 I HA 0.298 4.467 4.170 -0.001 0.000 0.288 222 I C -0.692 175.170 176.117 -0.425 0.000 1.048 222 I CA -0.751 60.317 61.300 -0.387 0.000 1.062 222 I CB 2.474 40.174 38.000 -0.500 0.000 1.238 222 I HN -0.062 nan 8.210 nan 0.000 0.426 223 S N 4.745 120.196 115.700 -0.415 0.000 2.442 223 S HA 0.470 4.940 4.470 -0.001 0.000 0.297 223 S C 0.201 174.589 174.600 -0.354 0.000 1.131 223 S CA -0.353 57.682 58.200 -0.275 0.000 1.092 223 S CB 0.409 63.519 63.200 -0.150 0.000 0.998 223 S HN 0.448 nan 8.310 nan 0.000 0.478 224 F N 3.315 123.291 119.950 0.042 0.000 2.765 224 F HA 0.372 4.898 4.527 -0.001 0.000 0.302 224 F C 1.872 177.705 175.800 0.054 0.000 1.111 224 F CA 0.036 58.073 58.000 0.062 0.000 1.359 224 F CB 0.250 39.280 39.000 0.051 0.000 1.097 224 F HN 0.546 nan 8.300 nan 0.000 0.577 225 K N 0.491 120.978 120.400 0.146 0.000 2.380 225 K HA 0.083 4.402 4.320 -0.001 0.000 0.198 225 K C 0.694 177.331 176.600 0.062 0.000 1.070 225 K CA -0.120 56.227 56.287 0.100 0.000 1.040 225 K CB 0.458 33.006 32.500 0.081 0.000 0.903 225 K HN 0.217 nan 8.250 nan 0.000 0.549 226 K N 0.864 121.292 120.400 0.046 0.000 2.187 226 K HA 0.203 4.522 4.320 -0.001 0.000 0.247 226 K C 0.642 177.280 176.600 0.062 0.000 1.019 226 K CA -0.373 55.935 56.287 0.035 0.000 0.893 226 K CB 0.333 32.831 32.500 -0.002 0.000 1.025 226 K HN -0.072 nan 8.250 nan 0.000 0.500 227 G N -0.153 108.675 108.800 0.047 0.000 2.611 227 G HA2 0.064 4.023 3.960 -0.001 0.000 0.273 227 G HA3 0.064 4.023 3.960 -0.001 0.000 0.273 227 G C -0.590 174.348 174.900 0.064 0.000 1.305 227 G CA -0.870 44.253 45.100 0.038 0.000 1.010 227 G HN 0.823 nan 8.290 nan 0.000 0.509 228 C N 0.456 119.756 119.300 0.000 0.000 2.657 228 C HA 0.580 5.039 4.460 -0.001 0.000 0.420 228 C C -0.375 174.608 174.990 -0.012 0.000 1.323 228 C CA -0.365 58.611 59.018 -0.070 0.000 1.894 228 C CB -1.825 25.864 27.740 -0.085 0.000 2.681 228 C HN 0.637 nan 8.230 nan 0.000 0.613 229 Y N 1.230 121.461 120.300 -0.116 0.000 2.625 229 Y HA 0.521 5.070 4.550 -0.002 0.000 0.338 229 Y C -0.136 175.683 175.900 -0.135 0.000 1.123 229 Y CA -1.076 56.930 58.100 -0.156 0.000 1.046 229 Y CB 0.060 38.421 38.460 -0.165 0.000 1.299 229 Y HN 0.444 nan 8.280 nan 0.000 0.464 230 T N 2.269 116.829 114.554 0.010 0.000 2.829 230 T HA 0.392 4.742 4.350 -0.001 0.000 0.293 230 T C 1.111 175.817 174.700 0.011 0.000 0.970 230 T CA 1.529 63.611 62.100 -0.030 0.000 1.168 230 T CB -0.093 68.769 68.868 -0.010 0.000 0.911 230 T HN 1.670 nan 8.240 nan 0.000 0.535 231 G N 2.922 111.657 108.800 -0.108 0.000 2.175 231 G HA2 -0.290 3.669 3.960 -0.001 0.000 0.244 231 G HA3 -0.290 3.669 3.960 -0.001 0.000 0.244 231 G C 0.977 175.731 174.900 -0.243 0.000 0.982 231 G CA 0.450 45.486 45.100 -0.106 0.000 0.641 231 G HN 0.643 nan 8.290 nan 0.000 0.527 232 Q N 0.784 120.211 119.800 -0.621 0.000 2.096 232 Q HA -0.059 4.280 4.340 -0.001 0.000 0.204 232 Q C 1.439 177.241 176.000 -0.330 0.000 0.982 232 Q CA 1.857 57.150 55.803 -0.850 0.000 0.850 232 Q CB -0.230 27.748 28.738 -1.266 0.000 0.901 232 Q HN 0.645 nan 8.270 nan 0.000 0.422 236 A N 0.636 123.503 122.820 0.079 0.000 1.930 236 A HA -0.187 4.132 4.320 -0.001 0.000 0.217 236 A C 2.006 179.459 177.584 -0.218 0.000 1.175 236 A CA 2.381 54.490 52.037 0.120 0.000 0.627 236 A CB -0.487 18.582 19.000 0.116 0.000 0.815 236 A HN 0.492 nan 8.150 nan 0.000 0.443 237 R N -0.290 119.940 120.500 -0.450 0.000 2.120 237 R HA -0.068 4.271 4.340 -0.001 0.000 0.234 237 R C 2.083 177.923 176.300 -0.766 0.000 1.123 237 R CA 1.308 56.766 56.100 -1.071 0.000 0.975 237 R CB -0.365 29.565 30.300 -0.617 0.000 0.866 237 R HN 0.425 nan 8.270 nan 0.000 0.446 238 A N 0.540 123.176 122.820 -0.307 0.000 2.121 238 A HA -0.136 4.184 4.320 -0.001 0.000 0.218 238 A C 1.921 179.460 177.584 -0.076 0.000 1.154 238 A CA 1.180 53.136 52.037 -0.136 0.000 0.679 238 A CB -0.303 18.679 19.000 -0.030 0.000 0.795 238 A HN 0.339 nan 8.150 nan 0.000 0.458 239 K N -1.169 119.174 120.400 -0.095 0.000 2.365 239 K HA 0.046 4.366 4.320 -0.001 0.000 0.197 239 K C -0.445 176.206 176.600 0.085 0.000 1.042 239 K CA -0.242 55.999 56.287 -0.078 0.000 0.987 239 K CB -0.116 32.199 32.500 -0.308 0.000 0.779 239 K HN 0.279 nan 8.250 nan 0.000 0.484 240 F N 2.053 121.967 119.950 -0.059 0.000 2.595 240 F HA 0.073 4.599 4.527 -0.001 0.000 0.359 240 F C 1.278 177.056 175.800 -0.037 0.000 1.147 240 F CA -0.461 57.511 58.000 -0.047 0.000 1.341 240 F CB -0.358 38.627 39.000 -0.025 0.000 1.104 240 F HN 0.023 nan 8.300 nan 0.000 0.603 241 R N 1.202 121.792 120.500 0.149 0.000 2.513 241 R HA 0.389 4.728 4.340 -0.001 0.000 0.333 241 R C 1.211 177.565 176.300 0.091 0.000 0.925 241 R CA 0.550 56.695 56.100 0.076 0.000 1.072 241 R CB -1.704 28.613 30.300 0.027 0.000 0.914 241 R HN 1.527 nan 8.270 nan 0.000 0.408 242 G N 0.088 108.931 108.800 0.072 0.000 2.176 242 G HA2 -0.048 3.911 3.960 -0.001 0.000 0.253 242 G HA3 -0.048 3.911 3.960 -0.001 0.000 0.253 242 G C 1.304 176.244 174.900 0.066 0.000 0.979 242 G CA 1.043 46.180 45.100 0.063 0.000 0.641 242 G HN 1.860 nan 8.290 nan 0.000 0.530 243 A N 0.270 123.134 122.820 0.073 0.000 1.854 243 A HA 0.301 4.620 4.320 -0.001 0.000 0.214 243 A C 1.229 178.827 177.584 0.022 0.000 1.192 243 A CA 1.838 53.899 52.037 0.040 0.000 0.611 243 A CB -0.228 18.765 19.000 -0.011 0.000 0.832 243 A HN 1.045 nan 8.150 nan 0.000 0.442 244 N N 0.007 118.721 118.700 0.023 0.000 2.419 244 N HA 0.222 4.961 4.740 -0.001 0.000 0.264 244 N C 0.370 175.910 175.510 0.050 0.000 1.031 244 N CA 0.488 53.558 53.050 0.033 0.000 0.951 244 N CB 1.202 39.708 38.487 0.032 0.000 1.101 244 N HN 0.110 nan 8.380 nan 0.000 0.488 245 K N 2.474 122.912 120.400 0.063 0.000 2.358 245 K HA 0.357 4.676 4.320 -0.001 0.000 0.197 245 K C 0.354 177.016 176.600 0.104 0.000 1.025 245 K CA -0.059 56.274 56.287 0.078 0.000 1.104 245 K CB -0.375 32.169 32.500 0.073 0.000 0.855 245 K HN 0.579 nan 8.250 nan 0.000 0.531 246 R N -0.150 120.411 120.500 0.102 0.000 2.732 246 R HA 0.821 5.161 4.340 -0.001 0.000 0.278 246 R C -0.617 175.734 176.300 0.084 0.000 0.976 246 R CA -0.154 56.021 56.100 0.124 0.000 0.963 246 R CB 2.227 32.602 30.300 0.125 0.000 1.150 246 R HN 0.372 nan 8.270 nan 0.000 0.478 247 A N 1.573 124.453 122.820 0.100 0.000 2.602 247 A HA 0.535 4.854 4.320 -0.001 0.000 0.290 247 A C -1.757 175.788 177.584 -0.065 0.000 1.114 247 A CA -0.766 51.238 52.037 -0.055 0.000 0.683 247 A CB 1.426 20.294 19.000 -0.220 0.000 1.281 247 A HN 0.646 nan 8.150 nan 0.000 0.416 248 L N 0.054 121.160 121.223 -0.195 0.000 2.309 248 L HA 0.815 5.154 4.340 -0.001 0.000 0.282 248 L C -1.492 175.212 176.870 -0.277 0.000 1.036 248 L CA -0.467 54.305 54.840 -0.113 0.000 0.806 248 L CB 0.974 42.995 42.059 -0.063 0.000 1.220 248 L HN 0.770 nan 8.230 nan 0.000 0.429 249 W N 4.432 125.667 121.300 -0.108 0.000 2.902 249 W HA 0.576 5.235 4.660 -0.002 0.000 0.346 249 W C -1.219 175.220 176.519 -0.134 0.000 1.139 249 W CA -0.623 56.644 57.345 -0.129 0.000 1.139 249 W CB 1.598 30.965 29.460 -0.155 0.000 1.439 249 W HN 0.231 nan 8.180 nan 0.000 0.558 250 L N 2.926 124.226 121.223 0.129 0.000 2.325 250 L HA 0.669 5.009 4.340 -0.001 0.000 0.281 250 L C -1.341 175.525 176.870 -0.007 0.000 1.004 250 L CA -0.723 54.128 54.840 0.018 0.000 0.823 250 L CB 0.486 42.527 42.059 -0.030 0.000 1.236 250 L HN 0.342 nan 8.230 nan 0.000 0.415 251 L N 4.742 125.915 121.223 -0.083 0.000 2.333 251 L HA 0.999 5.338 4.340 -0.001 0.000 0.269 251 L C -0.333 176.420 176.870 -0.196 0.000 1.010 251 L CA -0.819 53.923 54.840 -0.163 0.000 0.818 251 L CB 1.857 43.789 42.059 -0.211 0.000 1.306 251 L HN 0.775 nan 8.230 nan 0.000 0.430 252 A N 0.691 123.294 122.820 -0.363 0.000 2.539 252 A HA 0.986 5.306 4.320 -0.001 0.000 0.296 252 A C -0.277 177.077 177.584 -0.383 0.000 1.073 252 A CA 0.202 52.049 52.037 -0.317 0.000 0.700 252 A CB 2.058 20.913 19.000 -0.241 0.000 1.296 252 A HN 0.914 nan 8.150 nan 0.000 0.405 253 G N -0.492 108.241 108.800 -0.111 0.000 2.591 253 G HA2 0.511 4.470 3.960 -0.001 0.000 0.104 253 G HA3 0.511 4.470 3.960 -0.001 0.000 0.104 253 G C -0.752 174.166 174.900 0.030 0.000 1.097 253 G CA 0.403 45.518 45.100 0.025 0.000 1.076 253 G HN 1.394 nan 8.290 nan 0.000 0.485 254 S N -0.607 115.116 115.700 0.037 0.000 2.570 254 S HA 0.943 5.412 4.470 -0.001 0.000 0.286 254 S C -0.322 174.282 174.600 0.007 0.000 1.099 254 S CA 0.225 58.439 58.200 0.022 0.000 0.913 254 S CB 1.703 64.921 63.200 0.029 0.000 1.085 254 S HN 1.988 nan 8.310 nan 0.000 0.480 255 A N 0.612 123.430 122.820 -0.003 0.000 2.608 255 A HA 0.686 5.005 4.320 -0.001 0.000 0.292 255 A C 0.246 177.821 177.584 -0.015 0.000 1.066 255 A CA -0.602 51.425 52.037 -0.016 0.000 0.676 255 A CB 0.727 19.715 19.000 -0.019 0.000 1.277 255 A HN 0.579 nan 8.150 nan 0.000 0.413 256 S N -0.262 115.424 115.700 -0.024 0.000 2.527 256 S HA 0.098 4.567 4.470 -0.001 0.000 0.222 256 S C 0.699 175.289 174.600 -0.016 0.000 0.985 256 S CA 1.134 59.322 58.200 -0.020 0.000 0.921 256 S CB -0.324 62.861 63.200 -0.026 0.000 0.772 256 S HN 0.781 nan 8.310 nan 0.000 0.529 257 R N -0.306 120.184 120.500 -0.017 0.000 2.692 257 R HA 0.521 4.860 4.340 -0.001 0.000 0.269 257 R C -1.694 174.599 176.300 -0.012 0.000 1.030 257 R CA -0.912 55.180 56.100 -0.013 0.000 0.882 257 R CB 0.618 30.910 30.300 -0.014 0.000 1.250 257 R HN -0.022 nan 8.270 nan 0.000 0.465 258 L N 2.402 123.621 121.223 -0.006 0.000 2.331 258 L HA 0.432 4.771 4.340 -0.001 0.000 0.278 258 L C -1.787 175.080 176.870 -0.005 0.000 1.106 258 L CA -2.040 52.797 54.840 -0.005 0.000 0.824 258 L CB 0.873 42.933 42.059 0.001 0.000 1.142 258 L HN 0.485 nan 8.230 nan 0.000 0.443 259 P HA 0.150 nan 4.420 nan 0.000 0.275 259 P C -0.837 176.466 177.300 0.005 0.000 1.227 259 P CA -0.405 62.694 63.100 -0.002 0.000 0.781 259 P CB 0.863 32.561 31.700 -0.003 0.000 0.906 260 E N 0.664 120.869 120.200 0.008 0.000 2.349 260 E HA 0.414 4.763 4.350 -0.001 0.000 0.262 260 E C 0.137 176.750 176.600 0.022 0.000 1.088 260 E CA -0.869 55.538 56.400 0.012 0.000 0.899 260 E CB 0.739 30.445 29.700 0.010 0.000 1.044 260 E HN 0.491 nan 8.360 nan 0.000 0.420 261 A N 1.154 123.990 122.820 0.026 0.000 2.566 261 A HA 0.332 4.651 4.320 -0.001 0.000 0.245 261 A C 1.202 178.817 177.584 0.052 0.000 1.056 261 A CA 0.897 52.961 52.037 0.045 0.000 0.757 261 A CB -0.693 18.333 19.000 0.043 0.000 0.979 261 A HN 0.829 nan 8.150 nan 0.000 0.508 262 G N 1.313 110.158 108.800 0.075 0.000 2.213 262 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.236 262 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.236 262 G C 0.244 175.179 174.900 0.058 0.000 0.991 262 G CA 0.433 45.577 45.100 0.074 0.000 0.629 262 G HN 1.034 nan 8.290 nan 0.000 0.517 263 E N 1.550 121.777 120.200 0.046 0.000 2.373 263 E HA 0.438 4.787 4.350 -0.001 0.000 0.263 263 E C 0.280 176.906 176.600 0.044 0.000 1.073 263 E CA -0.043 56.378 56.400 0.035 0.000 0.894 263 E CB 0.440 30.153 29.700 0.022 0.000 1.008 263 E HN 0.445 nan 8.360 nan 0.000 0.420 264 D N 2.577 123.002 120.400 0.042 0.000 2.387 264 D HA 0.293 4.933 4.640 -0.001 0.000 0.251 264 D C -0.058 176.267 176.300 0.043 0.000 1.141 264 D CA -0.341 53.688 54.000 0.049 0.000 0.987 264 D CB 0.761 41.595 40.800 0.058 0.000 1.116 264 D HN 0.257 nan 8.370 nan 0.000 0.491 265 L N -1.071 120.187 121.223 0.057 0.000 2.421 265 L HA 0.505 4.845 4.340 -0.001 0.000 0.267 265 L C 0.397 177.352 176.870 0.142 0.000 1.036 265 L CA -1.111 53.778 54.840 0.082 0.000 0.829 265 L CB 0.903 43.007 42.059 0.075 0.000 1.437 265 L HN 0.381 nan 8.230 nan 0.000 0.488 266 E N 0.794 121.114 120.200 0.201 0.000 2.222 266 E HA 0.440 4.789 4.350 -0.001 0.000 0.267 266 E C -1.528 175.338 176.600 0.444 0.000 0.884 266 E CA -0.776 55.798 56.400 0.291 0.000 0.764 266 E CB 2.875 32.721 29.700 0.243 0.000 1.169 266 E HN 0.163 nan 8.360 nan 0.000 0.413 267 L N 2.859 124.267 121.223 0.308 0.000 2.309 267 L HA 0.396 4.735 4.340 -0.001 0.000 0.282 267 L C -0.199 176.588 176.870 -0.139 0.000 1.036 267 L CA -0.141 54.693 54.840 -0.010 0.000 0.806 267 L CB 1.019 43.015 42.059 -0.105 0.000 1.220 267 L HN 0.395 nan 8.230 nan 0.000 0.429 271 E N 0.116 120.212 120.200 -0.174 0.000 2.476 271 E HA 0.394 4.743 4.350 -0.001 0.000 0.196 271 E C 0.603 177.106 176.600 -0.161 0.000 1.029 271 E CA 0.036 56.349 56.400 -0.145 0.000 0.896 271 E CB -0.118 29.548 29.700 -0.056 0.000 1.012 271 E HN 0.379 nan 8.360 nan 0.000 0.475 272 N N -0.686 117.873 118.700 -0.235 0.000 2.477 272 N HA 0.635 5.374 4.740 -0.001 0.000 0.284 272 N C -1.110 174.169 175.510 -0.386 0.000 1.182 272 N CA -0.739 52.218 53.050 -0.156 0.000 0.949 272 N CB 0.764 39.204 38.487 -0.078 0.000 1.204 272 N HN 0.390 nan 8.380 nan 0.000 0.526 273 W N -0.734 120.550 121.300 -0.026 0.000 2.702 273 W HA 0.544 5.204 4.660 -0.000 0.000 0.331 273 W C 0.231 176.741 176.519 -0.016 0.000 1.049 273 W CA -0.807 56.522 57.345 -0.027 0.000 1.230 273 W CB 1.353 30.803 29.460 -0.016 0.000 1.408 273 W HN 0.118 nan 8.180 nan 0.000 0.492 274 R N 3.149 123.763 120.500 0.191 0.000 2.480 274 R HA 0.545 4.885 4.340 -0.001 0.000 0.306 274 R C -0.250 176.133 176.300 0.138 0.000 0.958 274 R CA -1.172 54.998 56.100 0.117 0.000 0.861 274 R CB 0.964 31.291 30.300 0.044 0.000 1.171 274 R HN 0.737 nan 8.270 nan 0.000 0.445 275 R N 1.819 122.389 120.500 0.116 0.000 2.538 275 R HA 0.191 4.530 4.340 -0.001 0.000 0.282 275 R C -0.060 176.300 176.300 0.100 0.000 1.009 275 R CA 0.812 56.975 56.100 0.105 0.000 1.063 275 R CB 0.776 31.121 30.300 0.075 0.000 0.945 275 R HN 0.634 nan 8.270 nan 0.000 0.414 276 T N 1.278 115.901 114.554 0.115 0.000 2.982 276 T HA 0.567 4.917 4.350 -0.001 0.000 0.321 276 T C -0.631 174.124 174.700 0.091 0.000 1.229 276 T CA 0.417 62.584 62.100 0.112 0.000 1.044 276 T CB 1.429 70.384 68.868 0.146 0.000 1.184 276 T HN 0.920 nan 8.240 nan 0.000 0.477 277 G N 2.163 111.009 108.800 0.077 0.000 2.795 277 G HA2 0.000 3.959 3.960 -0.001 0.000 0.664 277 G HA3 0.000 3.959 3.960 -0.001 0.000 0.664 277 G C -0.662 174.290 174.900 0.086 0.000 1.381 277 G CA -0.262 44.874 45.100 0.060 0.000 0.853 277 G HN 1.021 nan 8.290 nan 0.000 0.545 278 T N 0.244 114.860 114.554 0.104 0.000 2.949 278 T HA 0.522 4.871 4.350 -0.001 0.000 0.300 278 T C 0.244 175.000 174.700 0.093 0.000 0.988 278 T CA -0.335 61.854 62.100 0.148 0.000 0.993 278 T CB 1.813 70.883 68.868 0.337 0.000 0.984 278 T HN 1.001 nan 8.240 nan 0.000 0.442 279 V N 5.129 125.082 119.914 0.066 0.000 2.572 279 V HA 0.163 4.282 4.120 -0.001 0.000 0.291 279 V C 1.245 177.377 176.094 0.064 0.000 1.039 279 V CA 0.124 62.446 62.300 0.037 0.000 1.055 279 V CB 0.671 32.507 31.823 0.022 0.000 0.969 279 V HN 0.840 nan 8.190 nan 0.000 0.482 280 L N 3.723 124.972 121.223 0.043 0.000 2.221 280 L HA 0.469 4.808 4.340 -0.001 0.000 0.202 280 L C 0.842 177.745 176.870 0.055 0.000 1.074 280 L CA 0.993 55.870 54.840 0.062 0.000 0.795 280 L CB 0.045 42.129 42.059 0.042 0.000 0.960 280 L HN 0.774 nan 8.230 nan 0.000 0.458 281 A N -0.550 122.294 122.820 0.040 0.000 2.608 281 A HA 0.803 5.122 4.320 -0.001 0.000 0.292 281 A C -1.702 175.896 177.584 0.024 0.000 1.066 281 A CA 0.057 52.116 52.037 0.038 0.000 0.676 281 A CB 1.412 20.449 19.000 0.062 0.000 1.277 281 A HN 0.050 nan 8.150 nan 0.000 0.413 282 A N -0.128 122.705 122.820 0.021 0.000 2.574 282 A HA 0.861 5.180 4.320 -0.001 0.000 0.297 282 A C -1.505 176.090 177.584 0.018 0.000 1.062 282 A CA -0.221 51.822 52.037 0.011 0.000 0.686 282 A CB 1.418 20.418 19.000 0.001 0.000 1.285 282 A HN 2.272 nan 8.150 nan 0.000 0.403 283 V N 1.044 120.967 119.914 0.014 0.000 3.049 283 V HA 0.679 4.799 4.120 -0.001 0.000 0.309 283 V C -0.843 175.258 176.094 0.012 0.000 1.148 283 V CA -0.736 61.577 62.300 0.021 0.000 0.990 283 V CB 2.176 34.020 31.823 0.035 0.000 1.039 283 V HN 1.015 nan 8.190 nan 0.000 0.430 284 K N 4.963 125.372 120.400 0.015 0.000 2.213 284 K HA 0.658 4.977 4.320 -0.001 0.000 0.270 284 K C -1.078 175.532 176.600 0.016 0.000 1.002 284 K CA -0.544 55.750 56.287 0.012 0.000 0.868 284 K CB 1.159 33.665 32.500 0.011 0.000 1.093 284 K HN 0.672 nan 8.250 nan 0.000 0.454 285 L N 3.157 124.387 121.223 0.012 0.000 2.399 285 L HA 0.224 4.563 4.340 -0.001 0.000 0.265 285 L C 1.662 178.541 176.870 0.014 0.000 1.089 285 L CA -0.372 54.477 54.840 0.014 0.000 0.802 285 L CB 1.177 43.241 42.059 0.008 0.000 1.180 285 L HN 0.839 nan 8.230 nan 0.000 0.454 286 E N 0.517 120.726 120.200 0.016 0.000 2.097 286 E HA -0.243 4.106 4.350 -0.001 0.000 0.196 286 E C 0.773 177.380 176.600 0.011 0.000 1.000 286 E CA 1.644 58.053 56.400 0.014 0.000 0.804 286 E CB 0.232 29.941 29.700 0.015 0.000 0.740 286 E HN 0.634 nan 8.360 nan 0.000 0.454 287 D N -1.751 118.655 120.400 0.010 0.000 2.363 287 D HA 0.009 4.648 4.640 -0.001 0.000 0.226 287 D C 1.075 177.383 176.300 0.013 0.000 1.020 287 D CA 0.947 54.953 54.000 0.010 0.000 0.892 287 D CB 0.940 41.745 40.800 0.009 0.000 0.900 287 D HN 0.455 nan 8.370 nan 0.000 0.531 288 G N 0.651 109.458 108.800 0.013 0.000 2.316 288 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.203 288 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.203 288 G C 0.309 175.218 174.900 0.015 0.000 0.999 288 G CA -0.539 44.569 45.100 0.014 0.000 0.649 288 G HN 0.264 nan 8.290 nan 0.000 0.489 289 Q N 0.513 120.322 119.800 0.016 0.000 2.340 289 Q HA 0.604 4.943 4.340 -0.001 0.000 0.249 289 Q C 0.310 176.312 176.000 0.003 0.000 0.957 289 Q CA -0.199 55.612 55.803 0.014 0.000 0.882 289 Q CB 2.120 30.867 28.738 0.016 0.000 1.235 289 Q HN 0.219 nan 8.270 nan 0.000 0.439 290 V N 2.745 122.657 119.914 -0.004 0.000 2.465 290 V HA 0.435 4.554 4.120 -0.001 0.000 0.279 290 V C -0.371 175.704 176.094 -0.031 0.000 1.045 290 V CA -0.587 61.706 62.300 -0.013 0.000 0.938 290 V CB 1.241 33.057 31.823 -0.012 0.000 0.986 290 V HN 0.623 nan 8.190 nan 0.000 0.467 291 V N 3.732 123.629 119.914 -0.029 0.000 2.604 291 V HA 0.896 5.015 4.120 -0.001 0.000 0.305 291 V C -0.710 175.362 176.094 -0.037 0.000 1.043 291 V CA -0.602 61.672 62.300 -0.044 0.000 0.888 291 V CB 1.834 33.634 31.823 -0.039 0.000 0.995 291 V HN 0.486 nan 8.190 nan 0.000 0.429 292 V N 4.359 124.242 119.914 -0.052 0.000 2.686 292 V HA 0.515 4.634 4.120 -0.001 0.000 0.306 292 V C -0.479 175.591 176.094 -0.040 0.000 1.065 292 V CA -0.435 61.839 62.300 -0.044 0.000 0.894 292 V CB 1.684 33.468 31.823 -0.065 0.000 1.004 292 V HN 1.098 nan 8.190 nan 0.000 0.424 293 Q N 2.832 122.624 119.800 -0.015 0.000 2.290 293 Q HA 0.778 5.117 4.340 -0.001 0.000 0.259 293 Q C -1.650 174.346 176.000 -0.007 0.000 0.941 293 Q CA -0.290 55.514 55.803 0.001 0.000 0.912 293 Q CB 2.109 30.863 28.738 0.026 0.000 1.244 293 Q HN 0.644 nan 8.270 nan 0.000 0.441 294 V N 4.644 124.557 119.914 -0.002 0.000 2.888 294 V HA 0.530 4.649 4.120 -0.001 0.000 0.309 294 V C -0.935 175.177 176.094 0.029 0.000 1.114 294 V CA -0.579 61.710 62.300 -0.019 0.000 0.940 294 V CB 2.396 34.160 31.823 -0.098 0.000 1.021 294 V HN 0.728 nan 8.190 nan 0.000 0.426 298 N N 0.355 119.244 118.700 0.315 0.000 2.515 298 N HA -0.041 4.698 4.740 -0.001 0.000 0.185 298 N C -0.371 175.381 175.510 0.403 0.000 1.109 298 N CA 0.723 53.986 53.050 0.355 0.000 0.903 298 N CB -0.131 38.439 38.487 0.138 0.000 0.969 298 N HN 0.636 nan 8.380 nan 0.000 0.450 302 P HA -0.137 nan 4.420 nan 0.000 0.219 302 P C 0.487 177.827 177.300 0.067 0.000 1.146 302 P CA 1.335 64.493 63.100 0.095 0.000 0.808 302 P CB 0.235 31.991 31.700 0.094 0.000 0.779 303 D N -1.395 119.016 120.400 0.019 0.000 2.358 303 D HA 0.037 4.676 4.640 -0.001 0.000 0.224 303 D C 0.056 176.324 176.300 -0.053 0.000 1.123 303 D CA -0.274 53.724 54.000 -0.003 0.000 0.833 303 D CB -0.636 40.152 40.800 -0.021 0.000 0.946 303 D HN -0.095 nan 8.370 nan 0.000 0.505 304 S N 0.229 115.877 115.700 -0.086 0.000 2.558 304 S HA 0.167 4.636 4.470 -0.001 0.000 0.288 304 S C 0.540 174.953 174.600 -0.311 0.000 1.318 304 S CA -0.119 57.914 58.200 -0.278 0.000 1.056 304 S CB 0.540 63.512 63.200 -0.380 0.000 0.853 304 S HN 0.244 nan 8.310 nan 0.000 0.505 305 I N 3.389 123.686 120.570 -0.455 0.000 2.378 305 I HA 0.444 4.613 4.170 -0.001 0.000 0.291 305 I C -0.781 175.114 176.117 -0.370 0.000 0.992 305 I CA -0.320 60.838 61.300 -0.236 0.000 1.154 305 I CB 0.871 38.811 38.000 -0.101 0.000 1.315 305 I HN 0.443 nan 8.210 nan 0.000 0.448 306 F N 4.906 124.954 119.950 0.164 0.000 2.594 306 F HA 0.749 5.275 4.527 -0.001 0.000 0.335 306 F C 0.215 176.130 175.800 0.192 0.000 1.058 306 F CA -0.790 57.327 58.000 0.195 0.000 0.981 306 F CB 1.586 40.616 39.000 0.051 0.000 1.289 306 F HN 0.378 nan 8.300 nan 0.000 0.490 307 R N -0.688 119.988 120.500 0.293 0.000 2.710 307 R HA 0.719 5.058 4.340 -0.001 0.000 0.270 307 R C -2.122 174.182 176.300 0.006 0.000 1.021 307 R CA -1.004 55.116 56.100 0.033 0.000 0.889 307 R CB 1.121 31.252 30.300 -0.282 0.000 1.243 307 R HN 0.372 nan 8.270 nan 0.000 0.464 308 V N 2.156 122.050 119.914 -0.034 0.000 2.763 308 V HA 0.047 4.166 4.120 -0.001 0.000 0.306 308 V C 1.006 177.044 176.094 -0.094 0.000 1.059 308 V CA -0.009 62.265 62.300 -0.044 0.000 1.138 308 V CB 0.510 32.308 31.823 -0.041 0.000 0.940 308 V HN 0.683 nan 8.190 nan 0.000 0.489 309 R N 3.764 124.224 120.500 -0.068 0.000 2.494 309 R HA -0.075 4.264 4.340 -0.001 0.000 0.291 309 R C 0.457 176.672 176.300 -0.140 0.000 0.953 309 R CA 0.552 56.596 56.100 -0.093 0.000 1.098 309 R CB -0.283 29.990 30.300 -0.045 0.000 0.911 309 R HN 0.908 nan 8.270 nan 0.000 0.407 310 D N 1.478 121.746 120.400 -0.220 0.000 3.012 310 D HA -0.227 4.412 4.640 -0.001 0.000 0.222 310 D C -0.627 175.538 176.300 -0.225 0.000 1.167 310 D CA 1.586 55.449 54.000 -0.228 0.000 0.854 310 D CB -0.806 39.917 40.800 -0.128 0.000 1.107 310 D HN 0.698 nan 8.370 nan 0.000 0.421 311 D N -1.356 118.888 120.400 -0.259 0.000 2.339 311 D HA 0.481 5.121 4.640 -0.001 0.000 0.245 311 D C 1.267 177.447 176.300 -0.201 0.000 1.115 311 D CA 0.351 54.239 54.000 -0.186 0.000 0.917 311 D CB 0.899 41.611 40.800 -0.146 0.000 1.192 311 D HN 0.031 nan 8.370 nan 0.000 0.428 312 A N 3.060 125.810 122.820 -0.117 0.000 2.066 312 A HA -0.021 4.298 4.320 -0.001 0.000 0.218 312 A C 0.740 178.293 177.584 -0.051 0.000 1.157 312 A CA 0.808 52.798 52.037 -0.078 0.000 0.670 312 A CB -0.149 18.825 19.000 -0.043 0.000 0.804 312 A HN 0.557 nan 8.150 nan 0.000 0.453 313 N N -0.914 117.756 118.700 -0.051 0.000 2.531 313 N HA 0.492 5.231 4.740 -0.001 0.000 0.290 313 N C -0.531 174.980 175.510 0.001 0.000 1.257 313 N CA 0.382 53.428 53.050 -0.006 0.000 0.863 313 N CB 1.719 40.210 38.487 0.007 0.000 1.320 313 N HN 0.309 nan 8.380 nan 0.000 0.538 314 T N -2.044 112.548 114.554 0.063 0.000 2.916 314 T HA 0.753 5.102 4.350 -0.001 0.000 0.292 314 T C -0.456 174.325 174.700 0.136 0.000 1.064 314 T CA -0.738 61.432 62.100 0.118 0.000 1.011 314 T CB 1.081 70.060 68.868 0.186 0.000 1.152 314 T HN 0.235 nan 8.240 nan 0.000 0.510 315 L N 2.046 123.375 121.223 0.176 0.000 2.341 315 L HA 0.665 5.005 4.340 -0.001 0.000 0.267 315 L C -0.072 176.941 176.870 0.239 0.000 1.009 315 L CA -1.196 53.719 54.840 0.124 0.000 0.819 315 L CB 1.967 44.068 42.059 0.070 0.000 1.323 315 L HN 0.905 nan 8.230 nan 0.000 0.425 316 H N 0.382 119.550 119.070 0.163 0.000 2.928 316 H HA 0.535 5.090 4.556 -0.001 0.000 0.371 316 H C -0.996 174.413 175.328 0.135 0.000 1.186 316 H CA -1.010 55.144 56.048 0.177 0.000 1.134 316 H CB 1.796 31.621 29.762 0.105 0.000 1.824 316 H HN 0.411 nan 8.280 nan 0.000 0.554 317 I N 2.032 122.749 120.570 0.246 0.000 2.556 317 I HA -0.014 4.155 4.170 -0.001 0.000 0.284 317 I C 0.236 176.483 176.117 0.216 0.000 1.114 317 I CA 0.297 61.702 61.300 0.174 0.000 1.418 317 I CB 0.459 38.590 38.000 0.217 0.000 1.394 317 I HN 0.349 nan 8.210 nan 0.000 0.552 318 E N 8.239 128.510 120.200 0.119 0.000 2.151 318 E HA 0.347 4.697 4.350 -0.001 0.000 0.275 318 E C -2.260 174.383 176.600 0.072 0.000 0.936 318 E CA -2.020 54.444 56.400 0.107 0.000 0.777 318 E CB 1.307 31.032 29.700 0.042 0.000 1.108 318 E HN 0.281 nan 8.360 nan 0.000 0.401 319 P HA 0.000 nan 4.420 nan 0.000 0.265 319 P C 0.074 177.327 177.300 -0.078 0.000 1.193 319 P CA -0.494 62.612 63.100 0.010 0.000 0.765 319 P CB 0.559 32.263 31.700 0.006 0.000 0.823 320 L N 6.947 128.066 121.223 -0.173 0.000 2.485 320 L HA 0.079 4.418 4.340 -0.001 0.000 0.275 320 L C -0.995 175.683 176.870 -0.321 0.000 1.207 320 L CA -1.060 53.576 54.840 -0.341 0.000 0.855 320 L CB -0.439 41.261 42.059 -0.599 0.000 1.114 320 L HN 0.353 nan 8.230 nan 0.000 0.485 321 P HA -0.027 nan 4.420 nan 0.000 0.242 321 P C -1.242 176.008 177.300 -0.083 0.000 1.197 321 P CA 0.761 63.770 63.100 -0.151 0.000 0.765 321 P CB -0.186 31.452 31.700 -0.103 0.000 0.936 322 Y N -3.179 117.053 120.300 -0.114 0.000 2.576 322 Y HA 0.721 5.270 4.550 -0.001 0.000 0.346 322 Y C -0.021 175.830 175.900 -0.082 0.000 1.018 322 Y CA -1.884 56.160 58.100 -0.094 0.000 1.050 322 Y CB 0.479 38.880 38.460 -0.098 0.000 1.280 322 Y HN -0.325 nan 8.280 nan 0.000 0.474 323 S N 1.053 116.818 115.700 0.108 0.000 2.586 323 S HA 0.422 4.892 4.470 -0.001 0.000 0.274 323 S C 0.126 174.782 174.600 0.094 0.000 1.281 323 S CA -0.743 57.475 58.200 0.030 0.000 1.035 323 S CB 0.349 63.569 63.200 0.032 0.000 0.962 323 S HN 0.792 nan 8.310 nan 0.000 0.512 324 L N 2.185 123.410 121.223 0.003 0.000 2.667 324 L HA 0.332 4.671 4.340 -0.001 0.000 0.232 324 L C 1.449 178.321 176.870 0.004 0.000 1.138 324 L CA -0.133 54.714 54.840 0.012 0.000 0.921 324 L CB -0.941 41.081 42.059 -0.062 0.000 1.180 324 L HN 0.798 nan 8.230 nan 0.000 0.487 325 E N 0.000 120.203 120.200 0.005 0.000 2.725 325 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 325 E CA 0.000 56.402 56.400 0.003 0.000 0.976 325 E CB 0.000 29.701 29.700 0.001 0.000 0.812 325 E HN 0.000 nan 8.360 nan 0.000 0.440