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 3hrx_1_E DATA FIRST_RESID 1 DATA SEQUENCE MVLKERQDGV LVLTLNRPEK LNAITGELLD ALYAALKEGE EDREVRALLL DATA SEQUENCE TGAGRAFSAG QDLTEFGDRK PDYEAHLRRY NRVVEALSGL EKPLVVAVNG DATA SEQUENCE VAAGAGMSLA LWGDLRLAAV GASFTTAFVR IGLVPDSGLS FLLPRLVGLA DATA SEQUENCE KAQELLLLSP RLSAEEALAL GLVHRVVPAE KLMEEALSLA KELAQGPTRA DATA SEQUENCE YALTKKLLLE TYRLSLTEAL ALEAVLQGQA GQTQDHEEGV RAFREKRPPR DATA SEQUENCE FQGR 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 0.000 176.286 176.300 -0.023 0.000 1.140 1 M CA 0.000 55.290 55.300 -0.017 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.005 0.000 1.302 2 V N 2.577 122.483 119.914 -0.014 0.000 2.419 2 V HA 0.541 4.660 4.120 -0.000 0.000 0.287 2 V C -1.149 174.939 176.094 -0.011 0.000 1.017 2 V CA -0.818 61.472 62.300 -0.016 0.000 0.844 2 V CB 1.319 33.138 31.823 -0.006 0.000 1.011 2 V HN 0.456 nan 8.190 nan 0.000 0.429 3 L N 6.216 127.430 121.223 -0.015 0.000 2.367 3 L HA 0.475 4.815 4.340 -0.000 0.000 0.275 3 L C -0.006 176.862 176.870 -0.004 0.000 1.129 3 L CA 0.523 55.358 54.840 -0.008 0.000 0.839 3 L CB 0.424 42.478 42.059 -0.010 0.000 1.133 3 L HN 0.561 nan 8.230 nan 0.000 0.453 4 K N 5.157 125.557 120.400 -0.001 0.000 2.292 4 K HA 0.596 4.916 4.320 -0.000 0.000 0.257 4 K C -1.168 175.435 176.600 0.004 0.000 0.940 4 K CA -0.553 55.735 56.287 0.002 0.000 0.811 4 K CB 1.816 34.316 32.500 0.000 0.000 1.120 4 K HN 0.581 nan 8.250 nan 0.000 0.428 5 E N 2.397 122.602 120.200 0.008 0.000 2.278 5 E HA 0.302 4.652 4.350 -0.000 0.000 0.272 5 E C -1.151 175.456 176.600 0.012 0.000 0.890 5 E CA -0.803 55.603 56.400 0.010 0.000 0.770 5 E CB 2.397 32.103 29.700 0.011 0.000 1.212 5 E HN 0.277 nan 8.360 nan 0.000 0.415 6 R N 1.517 122.024 120.500 0.012 0.000 2.445 6 R HA 0.712 5.052 4.340 -0.000 0.000 0.308 6 R C -0.579 175.730 176.300 0.015 0.000 0.961 6 R CA -0.529 55.580 56.100 0.014 0.000 0.862 6 R CB 1.807 32.114 30.300 0.012 0.000 1.144 6 R HN 0.569 nan 8.270 nan 0.000 0.447 7 Q N 1.268 121.079 119.800 0.019 0.000 2.378 7 Q HA 0.206 4.546 4.340 -0.000 0.000 0.262 7 Q C -0.762 175.252 176.000 0.024 0.000 0.978 7 Q CA -0.821 54.993 55.803 0.020 0.000 0.918 7 Q CB 0.998 29.747 28.738 0.019 0.000 1.415 7 Q HN 0.809 nan 8.270 nan 0.000 0.409 8 D N 0.956 121.371 120.400 0.024 0.000 2.708 8 D HA -0.218 4.422 4.640 -0.000 0.000 0.236 8 D C 1.101 177.422 176.300 0.034 0.000 1.146 8 D CA 2.786 56.804 54.000 0.029 0.000 0.662 8 D CB -1.314 39.504 40.800 0.030 0.000 1.059 8 D HN 2.333 nan 8.370 nan 0.000 0.428 9 G N -1.947 106.872 108.800 0.032 0.000 2.184 9 G HA2 -0.321 3.638 3.960 -0.000 0.000 0.264 9 G HA3 -0.321 3.638 3.960 -0.000 0.000 0.264 9 G C 0.347 175.269 174.900 0.037 0.000 0.975 9 G CA 0.396 45.518 45.100 0.037 0.000 0.642 9 G HN 0.580 nan 8.290 nan 0.000 0.536 10 V N 1.059 120.993 119.914 0.033 0.000 2.459 10 V HA 0.687 4.807 4.120 -0.000 0.000 0.295 10 V C 0.119 176.228 176.094 0.025 0.000 1.029 10 V CA -0.826 61.492 62.300 0.031 0.000 0.874 10 V CB 1.742 33.584 31.823 0.031 0.000 0.985 10 V HN 0.448 nan 8.190 nan 0.000 0.438 11 L N 7.062 128.299 121.223 0.023 0.000 2.262 11 L HA 0.568 4.908 4.340 -0.000 0.000 0.288 11 L C -0.349 176.535 176.870 0.023 0.000 1.035 11 L CA 0.195 55.046 54.840 0.019 0.000 0.820 11 L CB 1.304 43.370 42.059 0.012 0.000 1.204 11 L HN 0.438 nan 8.230 nan 0.000 0.424 12 V N 6.883 126.811 119.914 0.023 0.000 2.406 12 V HA 0.363 4.483 4.120 -0.000 0.000 0.272 12 V C 0.212 176.319 176.094 0.022 0.000 1.043 12 V CA -0.439 61.877 62.300 0.028 0.000 0.915 12 V CB 1.128 32.968 31.823 0.027 0.000 0.988 12 V HN 0.590 nan 8.190 nan 0.000 0.466 13 L N 4.781 126.021 121.223 0.028 0.000 2.313 13 L HA 0.582 4.922 4.340 -0.000 0.000 0.283 13 L C -0.022 176.853 176.870 0.009 0.000 1.013 13 L CA -0.171 54.678 54.840 0.016 0.000 0.816 13 L CB 1.923 43.993 42.059 0.020 0.000 1.236 13 L HN 0.563 nan 8.230 nan 0.000 0.419 14 T N 4.229 118.775 114.554 -0.012 0.000 2.833 14 T HA 0.426 4.776 4.350 -0.000 0.000 0.297 14 T C 0.057 174.715 174.700 -0.070 0.000 1.015 14 T CA -0.539 61.539 62.100 -0.036 0.000 0.963 14 T CB 0.957 69.813 68.868 -0.020 0.000 0.955 14 T HN 0.305 nan 8.240 nan 0.000 0.449 15 L N 3.784 124.927 121.223 -0.134 0.000 2.584 15 L HA 0.181 4.521 4.340 -0.000 0.000 0.272 15 L C 0.749 177.552 176.870 -0.112 0.000 1.195 15 L CA -0.109 54.642 54.840 -0.149 0.000 0.920 15 L CB -0.093 41.804 42.059 -0.270 0.000 1.173 15 L HN 0.554 nan 8.230 nan 0.000 0.489 16 N N 4.142 122.798 118.700 -0.074 0.000 2.904 16 N HA 0.262 5.002 4.740 -0.000 0.000 0.257 16 N C -0.630 174.853 175.510 -0.045 0.000 1.363 16 N CA -0.404 52.614 53.050 -0.053 0.000 0.856 16 N CB 0.392 38.858 38.487 -0.035 0.000 1.166 16 N HN 0.460 nan 8.380 nan 0.000 0.499 17 R N 1.864 122.333 120.500 -0.052 0.000 2.583 17 R HA 0.192 4.532 4.340 -0.000 0.000 0.282 17 R C -1.893 174.381 176.300 -0.043 0.000 1.288 17 R CA -1.012 55.063 56.100 -0.042 0.000 1.415 17 R CB 1.132 31.406 30.300 -0.043 0.000 1.331 17 R HN 0.326 nan 8.270 nan 0.000 0.719 18 P HA -0.282 nan 4.420 nan 0.000 0.217 18 P C 1.057 178.341 177.300 -0.028 0.000 1.151 18 P CA 1.566 64.645 63.100 -0.034 0.000 0.849 18 P CB 0.326 32.010 31.700 -0.027 0.000 0.787 19 E N 1.493 121.679 120.200 -0.024 0.000 2.160 19 E HA -0.186 4.164 4.350 -0.000 0.000 0.195 19 E C 1.179 177.766 176.600 -0.022 0.000 0.991 19 E CA 1.321 57.709 56.400 -0.020 0.000 0.810 19 E CB -0.821 28.868 29.700 -0.017 0.000 0.742 19 E HN 0.322 nan 8.360 nan 0.000 0.466 20 K N 0.656 121.040 120.400 -0.027 0.000 2.576 20 K HA 0.287 4.607 4.320 -0.000 0.000 0.209 20 K C 0.043 176.622 176.600 -0.035 0.000 1.049 20 K CA -0.161 56.109 56.287 -0.028 0.000 1.140 20 K CB 0.147 32.630 32.500 -0.028 0.000 0.871 20 K HN 0.057 nan 8.250 nan 0.000 0.479 21 L N 1.006 122.207 121.223 -0.035 0.000 3.737 21 L HA -0.334 4.006 4.340 -0.000 0.000 0.418 21 L C -0.674 176.162 176.870 -0.056 0.000 1.216 21 L CA 0.021 54.837 54.840 -0.040 0.000 0.915 21 L CB -2.037 40.002 42.059 -0.034 0.000 1.834 21 L HN 0.536 nan 8.230 nan 0.000 0.943 22 N N -2.498 116.162 118.700 -0.066 0.000 2.721 22 N HA -0.185 4.555 4.740 -0.000 0.000 0.249 22 N C 0.664 176.126 175.510 -0.080 0.000 1.072 22 N CA 1.280 54.275 53.050 -0.090 0.000 0.710 22 N CB -0.748 37.649 38.487 -0.149 0.000 0.993 22 N HN 0.742 nan 8.380 nan 0.000 0.547 23 A N 0.184 122.970 122.820 -0.056 0.000 2.520 23 A HA 0.325 4.645 4.320 -0.000 0.000 0.235 23 A C 0.935 178.493 177.584 -0.043 0.000 1.065 23 A CA 0.094 52.104 52.037 -0.045 0.000 0.764 23 A CB 0.279 19.257 19.000 -0.038 0.000 1.002 23 A HN 0.349 nan 8.150 nan 0.000 0.502 24 I N 1.822 122.372 120.570 -0.033 0.000 2.428 24 I HA 0.391 4.561 4.170 -0.000 0.000 0.289 24 I C 0.763 176.859 176.117 -0.034 0.000 1.019 24 I CA 0.098 61.381 61.300 -0.028 0.000 1.351 24 I CB 1.309 39.309 38.000 0.001 0.000 1.412 24 I HN 0.810 nan 8.210 nan 0.000 0.513 25 T N 0.710 115.232 114.554 -0.053 0.000 2.896 25 T HA 0.387 4.737 4.350 -0.000 0.000 0.297 25 T C 0.950 175.558 174.700 -0.154 0.000 1.108 25 T CA -0.425 61.634 62.100 -0.067 0.000 1.004 25 T CB 1.648 70.491 68.868 -0.042 0.000 1.159 25 T HN 0.678 nan 8.240 nan 0.000 0.499 26 G N -0.017 108.643 108.800 -0.233 0.000 2.475 26 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.220 26 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.220 26 G C 1.071 175.916 174.900 -0.091 0.000 1.125 26 G CA 1.134 45.933 45.100 -0.503 0.000 0.755 26 G HN 0.919 nan 8.290 nan 0.000 0.565 27 E N -0.256 119.930 120.200 -0.023 0.000 2.072 27 E HA -0.037 4.313 4.350 -0.000 0.000 0.191 27 E C 2.388 179.003 176.600 0.025 0.000 0.985 27 E CA 0.636 57.052 56.400 0.026 0.000 0.801 27 E CB -0.192 29.515 29.700 0.013 0.000 0.750 27 E HN 0.446 nan 8.360 nan 0.000 0.452 28 L N 0.637 121.855 121.223 -0.008 0.000 2.093 28 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 28 L C 2.173 179.058 176.870 0.024 0.000 1.085 28 L CA 0.887 55.725 54.840 -0.002 0.000 0.755 28 L CB -0.052 41.992 42.059 -0.025 0.000 0.904 28 L HN 0.225 nan 8.230 nan 0.000 0.435 29 L N -0.465 120.766 121.223 0.014 0.000 2.141 29 L HA -0.186 4.154 4.340 -0.000 0.000 0.209 29 L C 2.132 179.119 176.870 0.194 0.000 1.094 29 L CA 0.960 55.853 54.840 0.088 0.000 0.763 29 L CB -0.690 41.377 42.059 0.013 0.000 0.908 29 L HN 0.305 nan 8.230 nan 0.000 0.437 30 D N 0.250 120.767 120.400 0.195 0.000 2.149 30 D HA -0.104 4.536 4.640 -0.000 0.000 0.201 30 D C 2.224 178.619 176.300 0.159 0.000 0.972 30 D CA 1.409 55.519 54.000 0.182 0.000 0.835 30 D CB 0.126 41.008 40.800 0.138 0.000 0.966 30 D HN 0.287 nan 8.370 nan 0.000 0.476 31 A N 0.713 123.596 122.820 0.105 0.000 1.969 31 A HA -0.096 4.224 4.320 -0.000 0.000 0.218 31 A C 2.108 179.734 177.584 0.070 0.000 1.169 31 A CA 0.700 52.781 52.037 0.072 0.000 0.635 31 A CB -0.444 18.581 19.000 0.041 0.000 0.810 31 A HN 0.206 nan 8.150 nan 0.000 0.445 32 L N -1.708 119.565 121.223 0.084 0.000 2.072 32 L HA -0.055 4.285 4.340 -0.000 0.000 0.205 32 L C 2.237 179.153 176.870 0.077 0.000 1.079 32 L CA 2.117 56.997 54.840 0.066 0.000 0.752 32 L CB -0.944 41.156 42.059 0.070 0.000 0.906 32 L HN 0.519 nan 8.230 nan 0.000 0.436 33 Y N 0.178 120.490 120.300 0.020 0.000 2.145 33 Y HA -0.219 4.331 4.550 -0.000 0.000 0.286 33 Y C 2.388 178.287 175.900 -0.001 0.000 1.145 33 Y CA 2.026 60.130 58.100 0.006 0.000 1.148 33 Y CB -0.452 38.014 38.460 0.010 0.000 0.981 33 Y HN 0.240 nan 8.280 nan 0.000 0.507 34 A N 0.605 123.481 122.820 0.093 0.000 1.908 34 A HA -0.168 4.152 4.320 -0.000 0.000 0.218 34 A C 2.412 179.952 177.584 -0.075 0.000 1.181 34 A CA 2.038 54.080 52.037 0.009 0.000 0.627 34 A CB -1.557 17.487 19.000 0.073 0.000 0.818 34 A HN 0.633 nan 8.150 nan 0.000 0.445 35 A N -0.340 122.453 122.820 -0.043 0.000 1.902 35 A HA -0.036 4.284 4.320 -0.000 0.000 0.217 35 A C 2.192 179.726 177.584 -0.084 0.000 1.181 35 A CA 1.513 53.523 52.037 -0.046 0.000 0.623 35 A CB -0.601 18.388 19.000 -0.018 0.000 0.818 35 A HN 0.476 nan 8.150 nan 0.000 0.443 36 L N -0.572 120.574 121.223 -0.128 0.000 2.017 36 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 36 L C 2.658 179.402 176.870 -0.209 0.000 1.073 36 L CA 1.938 56.685 54.840 -0.155 0.000 0.745 36 L CB -0.455 41.498 42.059 -0.178 0.000 0.894 36 L HN 0.489 nan 8.230 nan 0.000 0.432 37 K N 0.512 120.707 120.400 -0.342 0.000 2.063 37 K HA -0.277 4.043 4.320 -0.000 0.000 0.208 37 K C 2.045 178.552 176.600 -0.155 0.000 1.048 37 K CA 1.941 58.042 56.287 -0.309 0.000 0.928 37 K CB -0.052 32.207 32.500 -0.401 0.000 0.713 37 K HN 0.299 nan 8.250 nan 0.000 0.442 38 E N -0.630 119.498 120.200 -0.119 0.000 2.051 38 E HA -0.148 4.202 4.350 -0.000 0.000 0.192 38 E C 1.962 178.531 176.600 -0.051 0.000 0.991 38 E CA 1.358 57.718 56.400 -0.065 0.000 0.799 38 E CB -0.305 29.368 29.700 -0.046 0.000 0.748 38 E HN 0.509 nan 8.360 nan 0.000 0.449 39 G N 0.696 109.464 108.800 -0.053 0.000 2.418 39 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.217 39 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.217 39 G C 1.492 176.373 174.900 -0.032 0.000 1.158 39 G CA 1.087 46.167 45.100 -0.033 0.000 0.771 39 G HN 0.337 nan 8.290 nan 0.000 0.545 40 E N 0.970 121.139 120.200 -0.053 0.000 2.077 40 E HA -0.100 4.250 4.350 -0.000 0.000 0.193 40 E C 2.268 178.849 176.600 -0.033 0.000 0.989 40 E CA 1.590 57.964 56.400 -0.045 0.000 0.800 40 E CB -0.351 29.306 29.700 -0.071 0.000 0.746 40 E HN 0.582 nan 8.360 nan 0.000 0.452 41 E N 0.113 120.289 120.200 -0.040 0.000 2.208 41 E HA -0.088 4.262 4.350 -0.000 0.000 0.193 41 E C 0.015 176.606 176.600 -0.015 0.000 0.988 41 E CA 0.561 56.945 56.400 -0.027 0.000 0.828 41 E CB -0.004 29.677 29.700 -0.031 0.000 0.763 41 E HN 0.202 nan 8.360 nan 0.000 0.478 42 D N 0.807 121.199 120.400 -0.014 0.000 2.344 42 D HA 0.011 4.651 4.640 -0.000 0.000 0.253 42 D C 0.568 176.870 176.300 0.002 0.000 1.255 42 D CA 0.128 54.125 54.000 -0.005 0.000 0.894 42 D CB 0.439 41.236 40.800 -0.004 0.000 1.067 42 D HN -0.023 nan 8.370 nan 0.000 0.492 43 R N 2.434 122.937 120.500 0.005 0.000 2.241 43 R HA -0.090 4.250 4.340 -0.000 0.000 0.224 43 R C 1.317 177.627 176.300 0.017 0.000 1.101 43 R CA 0.843 56.950 56.100 0.011 0.000 0.995 43 R CB 0.268 30.575 30.300 0.011 0.000 0.870 43 R HN 0.567 nan 8.270 nan 0.000 0.463 44 E N 0.274 120.484 120.200 0.016 0.000 2.358 44 E HA -0.020 4.330 4.350 -0.000 0.000 0.195 44 E C -0.099 176.516 176.600 0.024 0.000 1.010 44 E CA 0.328 56.740 56.400 0.020 0.000 0.856 44 E CB 0.404 30.114 29.700 0.016 0.000 0.795 44 E HN 0.008 nan 8.360 nan 0.000 0.504 45 V N 2.633 122.560 119.914 0.021 0.000 2.389 45 V HA 0.080 4.200 4.120 -0.000 0.000 0.264 45 V C 1.061 177.176 176.094 0.034 0.000 1.049 45 V CA 0.056 62.370 62.300 0.024 0.000 0.932 45 V CB 0.990 32.821 31.823 0.014 0.000 1.011 45 V HN 0.151 nan 8.190 nan 0.000 0.475 46 R N 3.114 123.642 120.500 0.047 0.000 2.334 46 R HA 0.550 4.890 4.340 -0.000 0.000 0.212 46 R C 0.299 176.645 176.300 0.077 0.000 0.897 46 R CA 0.441 56.582 56.100 0.069 0.000 1.056 46 R CB 0.942 31.292 30.300 0.083 0.000 1.046 46 R HN 0.700 nan 8.270 nan 0.000 0.513 47 A N 0.655 123.507 122.820 0.052 0.000 2.599 47 A HA 0.601 4.921 4.320 -0.000 0.000 0.294 47 A C -1.775 175.827 177.584 0.029 0.000 1.055 47 A CA -0.673 51.386 52.037 0.038 0.000 0.683 47 A CB 1.112 20.131 19.000 0.032 0.000 1.278 47 A HN 0.041 nan 8.150 nan 0.000 0.412 48 L N 0.599 121.838 121.223 0.026 0.000 2.341 48 L HA 0.830 5.170 4.340 -0.000 0.000 0.267 48 L C -0.902 175.993 176.870 0.042 0.000 1.009 48 L CA -0.574 54.285 54.840 0.032 0.000 0.819 48 L CB 1.927 44.005 42.059 0.032 0.000 1.323 48 L HN 0.713 nan 8.230 nan 0.000 0.425 49 L N 3.050 124.304 121.223 0.051 0.000 2.404 49 L HA 0.686 5.026 4.340 -0.000 0.000 0.272 49 L C -1.691 175.231 176.870 0.088 0.000 0.980 49 L CA -0.476 54.404 54.840 0.067 0.000 0.836 49 L CB 1.605 43.697 42.059 0.056 0.000 1.238 49 L HN 0.502 nan 8.230 nan 0.000 0.408 50 L N 4.892 126.195 121.223 0.133 0.000 2.313 50 L HA 0.876 5.216 4.340 -0.000 0.000 0.283 50 L C -0.280 176.754 176.870 0.273 0.000 1.013 50 L CA 0.582 55.527 54.840 0.176 0.000 0.816 50 L CB 1.702 43.897 42.059 0.225 0.000 1.236 50 L HN 0.823 nan 8.230 nan 0.000 0.419 51 T N 2.363 117.031 114.554 0.190 0.000 2.671 51 T HA 0.813 5.163 4.350 -0.000 0.000 0.300 51 T C -0.832 173.840 174.700 -0.047 0.000 1.238 51 T CA -0.131 62.109 62.100 0.234 0.000 1.020 51 T CB 1.333 70.300 68.868 0.165 0.000 1.503 51 T HN 0.850 nan 8.240 nan 0.000 0.497 52 G N 0.304 109.084 108.800 -0.033 0.000 2.453 52 G HA2 0.707 4.667 3.960 -0.000 0.000 0.323 52 G HA3 0.707 4.667 3.960 -0.000 0.000 0.323 52 G C -0.704 174.163 174.900 -0.055 0.000 1.198 52 G CA -0.261 44.736 45.100 -0.171 0.000 0.959 52 G HN 0.907 nan 8.290 nan 0.000 0.482 53 A N 0.153 122.931 122.820 -0.069 0.000 2.316 53 A HA 0.898 5.218 4.320 -0.000 0.000 0.284 53 A C 1.110 178.676 177.584 -0.029 0.000 1.115 53 A CA 0.849 52.865 52.037 -0.035 0.000 0.812 53 A CB 0.295 19.273 19.000 -0.037 0.000 1.064 53 A HN 2.659 nan 8.150 nan 0.000 0.489 54 G N 1.526 110.318 108.800 -0.014 0.000 2.512 54 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.240 54 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.240 54 G C 0.735 175.632 174.900 -0.004 0.000 1.246 54 G CA 0.558 45.651 45.100 -0.011 0.000 0.919 54 G HN 1.503 nan 8.290 nan 0.000 0.577 55 R N 0.262 120.757 120.500 -0.007 0.000 2.200 55 R HA 0.593 4.933 4.340 -0.000 0.000 0.208 55 R C 1.195 177.494 176.300 -0.001 0.000 1.033 55 R CA 1.396 57.494 56.100 -0.004 0.000 1.000 55 R CB 0.019 30.315 30.300 -0.008 0.000 0.906 55 R HN 1.520 nan 8.270 nan 0.000 0.462 56 A N 0.359 123.176 122.820 -0.004 0.000 2.354 56 A HA 0.457 4.777 4.320 -0.000 0.000 0.321 56 A C -0.256 177.349 177.584 0.034 0.000 1.125 56 A CA -0.857 51.185 52.037 0.009 0.000 0.799 56 A CB 0.864 19.858 19.000 -0.010 0.000 1.293 56 A HN 0.201 nan 8.150 nan 0.000 0.452 57 F N 1.369 121.274 119.950 -0.074 0.000 2.094 57 F HA 0.315 4.842 4.527 -0.000 0.000 0.291 57 F C 0.883 176.659 175.800 -0.039 0.000 1.109 57 F CA 1.701 59.668 58.000 -0.056 0.000 1.221 57 F CB 0.206 39.155 39.000 -0.086 0.000 1.014 57 F HN 0.608 nan 8.300 nan 0.000 0.473 58 S N -1.192 114.543 115.700 0.059 0.000 2.581 58 S HA 0.499 4.969 4.470 -0.000 0.000 0.306 58 S C -0.083 174.537 174.600 0.034 0.000 1.080 58 S CA -0.328 57.853 58.200 -0.031 0.000 0.925 58 S CB 0.615 63.749 63.200 -0.110 0.000 1.128 58 S HN 0.555 nan 8.310 nan 0.000 0.451 59 A N 2.997 125.807 122.820 -0.017 0.000 2.235 59 A HA 0.601 4.921 4.320 -0.000 0.000 0.208 59 A C 1.558 179.110 177.584 -0.053 0.000 1.172 59 A CA 1.140 53.156 52.037 -0.034 0.000 0.786 59 A CB -1.318 17.657 19.000 -0.041 0.000 0.804 59 A HN 2.372 nan 8.150 nan 0.000 0.479 60 G N -0.915 107.865 108.800 -0.033 0.000 2.587 60 G HA2 -0.058 3.902 3.960 -0.000 0.000 0.212 60 G HA3 -0.058 3.902 3.960 -0.000 0.000 0.212 60 G C -0.226 174.650 174.900 -0.041 0.000 1.327 60 G CA -0.116 44.955 45.100 -0.049 0.000 0.898 60 G HN 0.902 nan 8.290 nan 0.000 0.551 61 Q N 0.554 120.331 119.800 -0.039 0.000 2.304 61 Q HA 0.314 4.654 4.340 -0.000 0.000 0.315 61 Q C 0.145 176.128 176.000 -0.028 0.000 1.075 61 Q CA 0.821 56.614 55.803 -0.016 0.000 0.988 61 Q CB 0.547 29.294 28.738 0.014 0.000 1.146 61 Q HN 0.617 nan 8.270 nan 0.000 0.383 62 D N 4.103 124.487 120.400 -0.027 0.000 2.338 62 D HA 0.014 4.654 4.640 -0.000 0.000 0.255 62 D C 0.524 176.810 176.300 -0.023 0.000 1.237 62 D CA 0.105 54.088 54.000 -0.027 0.000 0.883 62 D CB 0.541 41.325 40.800 -0.027 0.000 1.087 62 D HN 0.744 nan 8.370 nan 0.000 0.485 63 L N 2.900 124.111 121.223 -0.020 0.000 2.265 63 L HA -0.146 4.194 4.340 -0.000 0.000 0.215 63 L C 2.394 179.255 176.870 -0.015 0.000 1.117 63 L CA 1.274 56.106 54.840 -0.012 0.000 0.782 63 L CB -0.537 41.517 42.059 -0.009 0.000 0.914 63 L HN 0.503 nan 8.230 nan 0.000 0.441 64 T N -3.708 110.836 114.554 -0.017 0.000 2.951 64 T HA -0.190 4.160 4.350 -0.000 0.000 0.268 64 T C 1.633 176.322 174.700 -0.017 0.000 1.073 64 T CA 0.952 63.043 62.100 -0.015 0.000 1.134 64 T CB -0.080 68.779 68.868 -0.014 0.000 0.884 64 T HN 0.388 nan 8.240 nan 0.000 0.479 65 E N 0.444 120.632 120.200 -0.021 0.000 2.110 65 E HA -0.093 4.257 4.350 -0.000 0.000 0.193 65 E C 2.153 178.737 176.600 -0.027 0.000 0.988 65 E CA 1.510 57.898 56.400 -0.020 0.000 0.804 65 E CB -0.439 29.249 29.700 -0.021 0.000 0.745 65 E HN 0.706 nan 8.360 nan 0.000 0.458 66 F N 0.527 120.452 119.950 -0.041 0.000 2.146 66 F HA 0.130 4.657 4.527 -0.000 0.000 0.298 66 F C 2.109 177.887 175.800 -0.037 0.000 1.096 66 F CA 1.675 59.640 58.000 -0.058 0.000 1.275 66 F CB -1.350 37.608 39.000 -0.071 0.000 1.008 66 F HN 0.397 nan 8.300 nan 0.000 0.480 67 G N -1.018 107.768 108.800 -0.023 0.000 3.377 67 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.304 67 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.304 67 G C 0.621 175.514 174.900 -0.012 0.000 1.366 67 G CA 2.158 47.248 45.100 -0.015 0.000 1.020 67 G HN 1.904 nan 8.290 nan 0.000 0.621 68 D N -1.568 118.824 120.400 -0.013 0.000 2.559 68 D HA 0.686 5.326 4.640 -0.000 0.000 0.431 68 D C 1.090 177.384 176.300 -0.010 0.000 1.221 68 D CA 1.455 55.450 54.000 -0.008 0.000 1.007 68 D CB -0.755 40.043 40.800 -0.003 0.000 1.539 68 D HN 1.602 nan 8.370 nan 0.000 0.407 69 R N 0.456 120.946 120.500 -0.016 0.000 2.840 69 R HA 0.759 5.099 4.340 -0.000 0.000 0.282 69 R C 1.113 177.400 176.300 -0.020 0.000 1.133 69 R CA 0.620 56.710 56.100 -0.016 0.000 1.208 69 R CB -1.068 29.221 30.300 -0.018 0.000 1.160 69 R HN 1.269 nan 8.270 nan 0.000 0.576 70 K N 2.216 122.606 120.400 -0.016 0.000 2.419 70 K HA 0.357 4.676 4.320 -0.000 0.000 0.282 70 K C -2.002 174.576 176.600 -0.035 0.000 1.056 70 K CA -0.848 55.431 56.287 -0.013 0.000 1.035 70 K CB -0.751 31.747 32.500 -0.004 0.000 0.921 70 K HN 0.730 nan 8.250 nan 0.000 0.472 71 P HA 0.195 nan 4.420 nan 0.000 0.276 71 P C -0.871 176.388 177.300 -0.069 0.000 1.253 71 P CA -0.103 62.929 63.100 -0.114 0.000 0.766 71 P CB 0.846 32.523 31.700 -0.039 0.000 0.845 72 D N 2.494 122.819 120.400 -0.125 0.000 2.607 72 D HA 0.083 4.723 4.640 -0.000 0.000 0.318 72 D C 0.337 176.641 176.300 0.008 0.000 1.212 72 D CA -0.486 53.505 54.000 -0.015 0.000 0.861 72 D CB 0.079 40.882 40.800 0.006 0.000 1.064 72 D HN 0.183 nan 8.370 nan 0.000 0.500 73 Y N 0.807 121.143 120.300 0.059 0.000 2.207 73 Y HA -0.161 4.389 4.550 -0.000 0.000 0.287 73 Y C 2.352 178.319 175.900 0.111 0.000 1.156 73 Y CA 1.480 59.621 58.100 0.070 0.000 1.182 73 Y CB 0.078 38.556 38.460 0.030 0.000 0.979 73 Y HN 0.367 nan 8.280 nan 0.000 0.521 74 E N -0.134 120.202 120.200 0.226 0.000 2.077 74 E HA -0.245 4.105 4.350 -0.000 0.000 0.193 74 E C 2.338 179.018 176.600 0.133 0.000 0.989 74 E CA 1.045 57.537 56.400 0.153 0.000 0.800 74 E CB -0.176 29.583 29.700 0.099 0.000 0.746 74 E HN 0.440 nan 8.360 nan 0.000 0.452 75 A N 0.984 123.875 122.820 0.118 0.000 1.898 75 A HA -0.215 4.105 4.320 -0.000 0.000 0.216 75 A C 2.158 179.816 177.584 0.123 0.000 1.181 75 A CA 1.598 53.685 52.037 0.083 0.000 0.620 75 A CB -0.841 18.194 19.000 0.057 0.000 0.819 75 A HN 0.459 nan 8.150 nan 0.000 0.442 76 H N 0.248 119.377 119.070 0.098 0.000 2.293 76 H HA -0.038 4.518 4.556 -0.000 0.000 0.300 76 H C 1.908 177.400 175.328 0.273 0.000 1.082 76 H CA 2.004 58.168 56.048 0.194 0.000 1.308 76 H CB -0.281 29.552 29.762 0.117 0.000 1.375 76 H HN 0.406 nan 8.280 nan 0.000 0.495 77 L N 0.190 121.669 121.223 0.428 0.000 2.056 77 L HA -0.130 4.210 4.340 -0.000 0.000 0.207 77 L C 3.083 180.042 176.870 0.149 0.000 1.078 77 L CA 0.958 55.990 54.840 0.321 0.000 0.749 77 L CB -0.339 41.871 42.059 0.253 0.000 0.901 77 L HN 0.175 nan 8.230 nan 0.000 0.433 78 R N -0.316 120.237 120.500 0.088 0.000 2.127 78 R HA -0.195 4.145 4.340 -0.000 0.000 0.238 78 R C 2.419 178.672 176.300 -0.077 0.000 1.134 78 R CA 1.397 57.501 56.100 0.007 0.000 0.975 78 R CB -0.260 30.041 30.300 0.000 0.000 0.865 78 R HN 0.317 nan 8.270 nan 0.000 0.447 79 R N -0.350 120.066 120.500 -0.140 0.000 2.100 79 R HA -0.089 4.251 4.340 -0.000 0.000 0.220 79 R C 0.988 176.958 176.300 -0.550 0.000 1.091 79 R CA 1.229 57.096 56.100 -0.388 0.000 0.986 79 R CB 0.120 30.086 30.300 -0.558 0.000 0.888 79 R HN 0.233 nan 8.270 nan 0.000 0.444 80 Y N -0.266 119.943 120.300 -0.152 0.000 2.449 80 Y HA 0.242 4.792 4.550 -0.000 0.000 0.254 80 Y C 1.283 177.149 175.900 -0.056 0.000 1.140 80 Y CA -0.017 58.007 58.100 -0.126 0.000 1.272 80 Y CB 0.056 38.437 38.460 -0.132 0.000 1.114 80 Y HN 0.150 nan 8.280 nan 0.000 0.525 81 N N 0.993 119.730 118.700 0.063 0.000 2.430 81 N HA -0.194 4.546 4.740 -0.000 0.000 0.186 81 N C 1.891 177.393 175.510 -0.014 0.000 1.032 81 N CA 0.728 53.800 53.050 0.037 0.000 0.893 81 N CB -0.058 38.438 38.487 0.014 0.000 0.957 81 N HN 0.487 nan 8.380 nan 0.000 0.442 82 R N 0.190 120.659 120.500 -0.052 0.000 2.193 82 R HA -0.048 4.292 4.340 -0.000 0.000 0.229 82 R C 1.610 177.980 176.300 0.116 0.000 1.110 82 R CA 0.908 56.983 56.100 -0.041 0.000 0.988 82 R CB -0.514 29.630 30.300 -0.261 0.000 0.871 82 R HN 0.017 nan 8.270 nan 0.000 0.458 83 V N 1.175 121.162 119.914 0.121 0.000 2.358 83 V HA -0.188 3.932 4.120 -0.000 0.000 0.246 83 V C 2.397 178.475 176.094 -0.027 0.000 1.047 83 V CA 1.560 63.954 62.300 0.157 0.000 1.035 83 V CB -0.084 31.831 31.823 0.152 0.000 0.658 83 V HN 0.210 nan 8.190 nan 0.000 0.452 84 V N -0.530 119.314 119.914 -0.116 0.000 2.548 84 V HA -0.145 3.975 4.120 -0.000 0.000 0.249 84 V C 2.553 178.362 176.094 -0.475 0.000 1.055 84 V CA 1.442 63.503 62.300 -0.399 0.000 1.065 84 V CB -0.559 31.081 31.823 -0.305 0.000 0.681 84 V HN 0.529 nan 8.190 nan 0.000 0.462 85 E N 0.602 120.656 120.200 -0.242 0.000 2.077 85 E HA -0.206 4.144 4.350 -0.000 0.000 0.193 85 E C 2.390 178.882 176.600 -0.179 0.000 0.989 85 E CA 1.589 57.869 56.400 -0.201 0.000 0.800 85 E CB -0.393 29.256 29.700 -0.085 0.000 0.746 85 E HN 0.571 nan 8.360 nan 0.000 0.452 86 A N 1.224 123.982 122.820 -0.105 0.000 1.877 86 A HA -0.135 4.185 4.320 -0.000 0.000 0.216 86 A C 2.411 179.900 177.584 -0.158 0.000 1.186 86 A CA 1.018 52.992 52.037 -0.106 0.000 0.620 86 A CB -0.753 18.186 19.000 -0.102 0.000 0.822 86 A HN 0.159 nan 8.150 nan 0.000 0.443 87 L N 0.373 121.461 121.223 -0.225 0.000 1.989 87 L HA -0.238 4.102 4.340 -0.000 0.000 0.211 87 L C 3.129 179.862 176.870 -0.228 0.000 1.071 87 L CA 1.933 56.639 54.840 -0.224 0.000 0.749 87 L CB -0.527 41.327 42.059 -0.341 0.000 0.890 87 L HN 0.642 nan 8.230 nan 0.000 0.431 88 S N -0.574 114.838 115.700 -0.481 0.000 2.399 88 S HA -0.119 4.351 4.470 -0.000 0.000 0.231 88 S C 1.791 176.346 174.600 -0.076 0.000 1.022 88 S CA 1.064 59.081 58.200 -0.305 0.000 0.983 88 S CB -0.761 62.111 63.200 -0.547 0.000 0.803 88 S HN 0.449 nan 8.310 nan 0.000 0.480 89 G N 0.679 109.416 108.800 -0.104 0.000 3.042 89 G HA2 0.369 4.329 3.960 -0.000 0.000 0.212 89 G HA3 0.369 4.329 3.960 -0.000 0.000 0.212 89 G C 0.285 175.172 174.900 -0.022 0.000 1.166 89 G CA -0.583 44.490 45.100 -0.044 0.000 0.767 89 G HN 0.471 nan 8.290 nan 0.000 0.546 90 L N 1.174 122.384 121.223 -0.021 0.000 2.601 90 L HA 0.017 4.357 4.340 -0.000 0.000 0.277 90 L C 0.594 177.476 176.870 0.019 0.000 1.219 90 L CA 0.373 55.210 54.840 -0.006 0.000 0.915 90 L CB 0.563 42.626 42.059 0.006 0.000 1.160 90 L HN 0.268 nan 8.230 nan 0.000 0.494 91 E N 5.196 125.406 120.200 0.016 0.000 2.354 91 E HA 0.132 4.482 4.350 -0.000 0.000 0.252 91 E C -0.781 175.849 176.600 0.049 0.000 1.330 91 E CA -0.144 56.275 56.400 0.030 0.000 1.658 91 E CB 0.125 29.835 29.700 0.016 0.000 1.460 91 E HN 0.443 nan 8.360 nan 0.000 0.435 92 K N -0.558 119.879 120.400 0.061 0.000 2.610 92 K HA 0.348 4.668 4.320 -0.000 0.000 0.278 92 K C -3.267 173.367 176.600 0.055 0.000 0.964 92 K CA -1.931 54.406 56.287 0.083 0.000 0.859 92 K CB 1.293 33.829 32.500 0.060 0.000 1.434 92 K HN -0.214 nan 8.250 nan 0.000 0.410 93 P HA 0.093 nan 4.420 nan 0.000 0.271 93 P C -0.972 176.310 177.300 -0.030 0.000 1.216 93 P CA -0.465 62.586 63.100 -0.082 0.000 0.776 93 P CB 0.732 32.244 31.700 -0.313 0.000 0.881 94 L N 4.457 125.675 121.223 -0.008 0.000 2.349 94 L HA 0.427 4.767 4.340 -0.000 0.000 0.278 94 L C -1.038 175.853 176.870 0.035 0.000 0.996 94 L CA -0.703 54.159 54.840 0.035 0.000 0.825 94 L CB 1.823 43.932 42.059 0.084 0.000 1.243 94 L HN 0.069 nan 8.230 nan 0.000 0.412 95 V N 5.676 125.614 119.914 0.040 0.000 2.483 95 V HA 0.598 4.718 4.120 -0.000 0.000 0.295 95 V C -0.332 175.815 176.094 0.090 0.000 1.035 95 V CA -0.644 61.684 62.300 0.046 0.000 0.896 95 V CB 1.875 33.714 31.823 0.026 0.000 0.986 95 V HN 0.562 nan 8.190 nan 0.000 0.447 96 V N 3.493 123.466 119.914 0.099 0.000 2.555 96 V HA 0.787 4.907 4.120 -0.000 0.000 0.302 96 V C 0.167 176.317 176.094 0.093 0.000 1.038 96 V CA -0.474 61.899 62.300 0.122 0.000 0.887 96 V CB 1.882 33.763 31.823 0.096 0.000 0.991 96 V HN 0.985 nan 8.190 nan 0.000 0.434 97 A N 4.736 127.635 122.820 0.133 0.000 2.360 97 A HA 0.690 5.010 4.320 -0.000 0.000 0.309 97 A C -0.650 177.005 177.584 0.119 0.000 1.311 97 A CA -0.436 51.666 52.037 0.108 0.000 0.805 97 A CB 0.907 19.977 19.000 0.116 0.000 1.144 97 A HN 0.664 nan 8.150 nan 0.000 0.486 98 V N 4.796 124.701 119.914 -0.015 0.000 2.356 98 V HA 0.051 4.171 4.120 -0.000 0.000 0.258 98 V C 1.114 177.212 176.094 0.006 0.000 1.065 98 V CA -0.163 62.064 62.300 -0.122 0.000 0.935 98 V CB -0.183 31.455 31.823 -0.308 0.000 1.061 98 V HN 0.967 nan 8.190 nan 0.000 0.484 99 N N 3.784 122.552 118.700 0.113 0.000 2.463 99 N HA 0.103 4.843 4.740 -0.000 0.000 0.181 99 N C 0.629 176.155 175.510 0.027 0.000 1.078 99 N CA 0.917 54.009 53.050 0.070 0.000 0.902 99 N CB 1.232 39.772 38.487 0.088 0.000 0.970 99 N HN 0.638 nan 8.380 nan 0.000 0.451 100 G N 0.053 108.857 108.800 0.007 0.000 2.635 100 G HA2 0.297 4.257 3.960 -0.000 0.000 0.194 100 G HA3 0.297 4.257 3.960 -0.000 0.000 0.194 100 G C -1.542 173.297 174.900 -0.102 0.000 1.198 100 G CA -0.381 44.698 45.100 -0.036 0.000 0.972 100 G HN -0.032 nan 8.290 nan 0.000 0.520 101 V N 1.341 121.210 119.914 -0.075 0.000 2.599 101 V HA 0.411 4.531 4.120 -0.000 0.000 0.300 101 V C 0.645 176.689 176.094 -0.085 0.000 1.034 101 V CA 0.875 63.110 62.300 -0.109 0.000 1.115 101 V CB 0.760 32.546 31.823 -0.062 0.000 0.934 101 V HN 1.332 nan 8.190 nan 0.000 0.485 102 A N 4.870 127.569 122.820 -0.201 0.000 2.410 102 A HA 0.850 5.170 4.320 -0.000 0.000 0.289 102 A C -0.227 177.312 177.584 -0.075 0.000 1.200 102 A CA 0.014 51.986 52.037 -0.108 0.000 0.751 102 A CB 1.131 19.885 19.000 -0.410 0.000 1.161 102 A HN 1.303 nan 8.150 nan 0.000 0.459 103 A N 1.653 124.462 122.820 -0.018 0.000 2.454 103 A HA 0.939 5.259 4.320 -0.000 0.000 0.302 103 A C 0.875 178.386 177.584 -0.121 0.000 1.079 103 A CA 0.240 52.242 52.037 -0.059 0.000 0.731 103 A CB 0.806 19.755 19.000 -0.084 0.000 1.299 103 A HN 2.727 nan 8.150 nan 0.000 0.413 104 G N 0.680 109.319 108.800 -0.268 0.000 2.611 104 G HA2 0.036 3.996 3.960 -0.000 0.000 0.301 104 G HA3 0.036 3.996 3.960 -0.000 0.000 0.301 104 G C 1.427 176.199 174.900 -0.214 0.000 1.233 104 G CA 1.687 46.351 45.100 -0.727 0.000 0.993 104 G HN 2.266 nan 8.290 nan 0.000 0.553 105 A N -0.186 122.586 122.820 -0.080 0.000 2.076 105 A HA 0.229 4.549 4.320 -0.000 0.000 0.220 105 A C 2.869 180.589 177.584 0.227 0.000 1.160 105 A CA 2.529 54.730 52.037 0.272 0.000 0.653 105 A CB -1.067 18.081 19.000 0.247 0.000 0.801 105 A HN 2.150 nan 8.150 nan 0.000 0.455 106 G N -0.629 108.258 108.800 0.145 0.000 2.402 106 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.216 106 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.216 106 G C 1.610 176.703 174.900 0.322 0.000 1.162 106 G CA 1.157 46.404 45.100 0.244 0.000 0.777 106 G HN 0.530 nan 8.290 nan 0.000 0.539 107 M N 0.780 120.503 119.600 0.205 0.000 2.132 107 M HA -0.027 4.453 4.480 -0.000 0.000 0.263 107 M C 2.684 179.125 176.300 0.236 0.000 1.065 107 M CA 1.621 57.047 55.300 0.209 0.000 1.122 107 M CB -0.012 32.707 32.600 0.199 0.000 1.365 107 M HN 0.203 nan 8.290 nan 0.000 0.411 108 S N 1.249 117.121 115.700 0.287 0.000 2.353 108 S HA -0.169 4.301 4.470 -0.000 0.000 0.222 108 S C 1.772 176.595 174.600 0.372 0.000 1.035 108 S CA 1.630 60.013 58.200 0.305 0.000 1.025 108 S CB -0.673 62.762 63.200 0.391 0.000 0.902 108 S HN 0.517 nan 8.310 nan 0.000 0.440 109 L N 1.107 122.588 121.223 0.430 0.000 2.046 109 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 109 L C 2.841 179.983 176.870 0.452 0.000 1.077 109 L CA 1.262 56.402 54.840 0.500 0.000 0.747 109 L CB -0.815 41.503 42.059 0.431 0.000 0.896 109 L HN 0.346 nan 8.230 nan 0.000 0.432 110 A N 0.131 123.145 122.820 0.324 0.000 1.933 110 A HA -0.153 4.167 4.320 -0.000 0.000 0.218 110 A C 2.156 179.777 177.584 0.061 0.000 1.175 110 A CA 1.338 53.381 52.037 0.009 0.000 0.628 110 A CB -0.674 18.059 19.000 -0.446 0.000 0.814 110 A HN 0.412 nan 8.150 nan 0.000 0.444 111 L N -2.735 118.517 121.223 0.048 0.000 2.551 111 L HA -0.103 4.237 4.340 -0.000 0.000 0.228 111 L C 1.896 178.673 176.870 -0.154 0.000 1.153 111 L CA 0.207 54.992 54.840 -0.092 0.000 0.851 111 L CB -0.350 41.602 42.059 -0.179 0.000 0.959 111 L HN 0.594 nan 8.230 nan 0.000 0.451 112 W N 0.656 122.018 121.300 0.102 0.000 3.047 112 W HA 0.103 4.763 4.660 -0.000 0.000 0.250 112 W C 1.673 178.246 176.519 0.090 0.000 1.314 112 W CA -0.216 57.190 57.345 0.103 0.000 1.540 112 W CB -0.055 29.468 29.460 0.106 0.000 1.127 112 W HN 0.034 nan 8.180 nan 0.000 0.679 113 G N 0.631 109.576 108.800 0.241 0.000 2.491 113 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.242 113 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.242 113 G C 0.528 175.516 174.900 0.148 0.000 1.266 113 G CA -0.260 44.948 45.100 0.181 0.000 0.844 113 G HN 0.045 nan 8.290 nan 0.000 0.571 114 D N -0.102 120.363 120.400 0.108 0.000 2.162 114 D HA -0.046 4.594 4.640 -0.000 0.000 0.203 114 D C 0.683 176.996 176.300 0.021 0.000 0.967 114 D CA 0.957 54.994 54.000 0.062 0.000 0.840 114 D CB 0.260 41.057 40.800 -0.005 0.000 0.972 114 D HN 0.024 nan 8.370 nan 0.000 0.482 115 L N 1.050 122.268 121.223 -0.008 0.000 2.356 115 L HA 0.409 4.749 4.340 -0.000 0.000 0.277 115 L C -0.197 176.755 176.870 0.136 0.000 0.996 115 L CA -0.333 54.463 54.840 -0.072 0.000 0.822 115 L CB 2.080 44.039 42.059 -0.167 0.000 1.256 115 L HN -0.217 nan 8.230 nan 0.000 0.413 116 R N 3.622 124.343 120.500 0.369 0.000 2.534 116 R HA 0.792 5.132 4.340 -0.000 0.000 0.301 116 R C -1.303 175.082 176.300 0.142 0.000 0.961 116 R CA -0.855 55.354 56.100 0.181 0.000 0.871 116 R CB 2.368 32.714 30.300 0.077 0.000 1.170 116 R HN 0.269 nan 8.270 nan 0.000 0.446 117 L N 1.580 122.858 121.223 0.091 0.000 2.354 117 L HA 0.796 5.136 4.340 -0.000 0.000 0.269 117 L C -0.381 176.535 176.870 0.077 0.000 1.005 117 L CA -0.542 54.344 54.840 0.078 0.000 0.819 117 L CB 2.101 44.199 42.059 0.066 0.000 1.311 117 L HN 0.778 nan 8.230 nan 0.000 0.423 118 A N 1.178 124.048 122.820 0.083 0.000 2.401 118 A HA 0.951 5.271 4.320 -0.000 0.000 0.310 118 A C -0.722 176.899 177.584 0.062 0.000 1.075 118 A CA -0.441 51.653 52.037 0.095 0.000 0.746 118 A CB 1.503 20.618 19.000 0.192 0.000 1.277 118 A HN 0.789 nan 8.150 nan 0.000 0.425 119 A N 0.916 123.761 122.820 0.042 0.000 2.302 119 A HA 0.600 4.920 4.320 -0.000 0.000 0.285 119 A C 0.183 177.784 177.584 0.028 0.000 1.105 119 A CA -0.382 51.675 52.037 0.032 0.000 0.816 119 A CB 0.244 19.260 19.000 0.026 0.000 1.067 119 A HN 1.261 nan 8.150 nan 0.000 0.489 120 V N 1.621 121.550 119.914 0.025 0.000 2.694 120 V HA 0.377 4.497 4.120 -0.000 0.000 0.306 120 V C 1.624 177.726 176.094 0.014 0.000 1.054 120 V CA 2.011 64.324 62.300 0.022 0.000 1.161 120 V CB 0.215 32.049 31.823 0.018 0.000 0.916 120 V HN 1.923 nan 8.190 nan 0.000 0.490 121 G N 3.296 112.102 108.800 0.011 0.000 2.234 121 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.235 121 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.235 121 G C 0.477 175.367 174.900 -0.017 0.000 0.997 121 G CA 0.186 45.285 45.100 -0.000 0.000 0.623 121 G HN 1.496 nan 8.290 nan 0.000 0.514 122 A N 0.066 122.871 122.820 -0.024 0.000 2.386 122 A HA 0.791 5.110 4.320 -0.000 0.000 0.246 122 A C 0.789 178.306 177.584 -0.112 0.000 1.089 122 A CA 1.272 53.252 52.037 -0.094 0.000 0.790 122 A CB 0.510 19.442 19.000 -0.113 0.000 1.042 122 A HN 2.133 nan 8.150 nan 0.000 0.497 123 S N -0.815 114.724 115.700 -0.268 0.000 2.579 123 S HA 0.785 5.255 4.470 -0.000 0.000 0.272 123 S C -1.133 173.186 174.600 -0.469 0.000 1.141 123 S CA -0.657 57.429 58.200 -0.189 0.000 0.843 123 S CB 1.024 64.180 63.200 -0.074 0.000 1.122 123 S HN 0.536 nan 8.310 nan 0.000 0.468 124 F N 0.604 120.533 119.950 -0.035 0.000 2.507 124 F HA 0.614 5.140 4.527 -0.000 0.000 0.328 124 F C 0.068 175.852 175.800 -0.027 0.000 1.136 124 F CA -0.364 57.614 58.000 -0.038 0.000 0.930 124 F CB 2.729 41.696 39.000 -0.055 0.000 1.166 124 F HN 0.619 nan 8.300 nan 0.000 0.436 125 T N 0.441 115.053 114.554 0.097 0.000 2.890 125 T HA 0.165 4.515 4.350 -0.000 0.000 0.295 125 T C 0.961 175.687 174.700 0.043 0.000 0.993 125 T CA -0.607 61.524 62.100 0.052 0.000 0.979 125 T CB 1.520 70.388 68.868 -0.000 0.000 0.967 125 T HN 0.754 nan 8.240 nan 0.000 0.441 126 T N 1.064 115.661 114.554 0.072 0.000 2.759 126 T HA -0.111 4.239 4.350 -0.000 0.000 0.269 126 T C 2.191 176.902 174.700 0.018 0.000 1.042 126 T CA 1.440 63.610 62.100 0.118 0.000 1.140 126 T CB -0.527 68.436 68.868 0.158 0.000 0.864 126 T HN 1.198 nan 8.240 nan 0.000 0.455 127 A N 0.778 123.587 122.820 -0.019 0.000 4.021 127 A HA -0.304 4.016 4.320 -0.000 0.000 0.245 127 A C 1.546 179.077 177.584 -0.088 0.000 0.552 127 A CA 2.034 54.012 52.037 -0.099 0.000 1.122 127 A CB -2.530 16.351 19.000 -0.200 0.000 1.249 127 A HN 0.610 nan 8.150 nan 0.000 0.655 128 F N -0.629 119.316 119.950 -0.008 0.000 2.085 128 F HA -0.229 4.298 4.527 -0.000 0.000 0.299 128 F C 2.490 178.268 175.800 -0.038 0.000 1.096 128 F CA 2.284 60.265 58.000 -0.032 0.000 1.227 128 F CB -0.753 38.223 39.000 -0.040 0.000 0.983 128 F HN 0.280 nan 8.300 nan 0.000 0.482 129 V N 0.572 120.588 119.914 0.171 0.000 2.594 129 V HA -0.254 3.866 4.120 -0.000 0.000 0.253 129 V C 2.278 178.399 176.094 0.044 0.000 1.069 129 V CA 1.697 64.046 62.300 0.082 0.000 1.082 129 V CB -0.413 31.446 31.823 0.060 0.000 0.680 129 V HN 0.283 nan 8.190 nan 0.000 0.469 130 R N 0.342 120.860 120.500 0.031 0.000 2.193 130 R HA -0.021 4.319 4.340 -0.000 0.000 0.229 130 R C 1.666 177.971 176.300 0.009 0.000 1.110 130 R CA 1.798 57.904 56.100 0.010 0.000 0.988 130 R CB -0.282 30.014 30.300 -0.007 0.000 0.871 130 R HN 0.769 nan 8.270 nan 0.000 0.458 131 I N -4.183 116.396 120.570 0.015 0.000 3.856 131 I HA 0.434 4.603 4.170 -0.000 0.000 0.330 131 I C 0.403 176.534 176.117 0.023 0.000 1.546 131 I CA -0.065 61.245 61.300 0.017 0.000 1.132 131 I CB 0.840 38.850 38.000 0.016 0.000 1.157 131 I HN 0.102 nan 8.210 nan 0.000 0.440 132 G N 1.949 110.762 108.800 0.022 0.000 2.176 132 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.252 132 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.252 132 G C -0.147 174.751 174.900 -0.004 0.000 1.024 132 G CA 0.511 45.619 45.100 0.013 0.000 0.755 132 G HN 0.473 nan 8.290 nan 0.000 0.507 133 L N -0.900 120.329 121.223 0.010 0.000 2.298 133 L HA 0.849 5.189 4.340 -0.000 0.000 0.268 133 L C 1.040 177.898 176.870 -0.020 0.000 1.010 133 L CA -1.300 53.516 54.840 -0.039 0.000 0.812 133 L CB 1.713 43.751 42.059 -0.035 0.000 1.331 133 L HN 0.219 nan 8.230 nan 0.000 0.450 134 V N -1.831 117.998 119.914 -0.141 0.000 2.975 134 V HA 0.613 4.733 4.120 -0.000 0.000 0.318 134 V C -2.507 173.265 176.094 -0.537 0.000 1.077 134 V CA -2.177 60.001 62.300 -0.204 0.000 1.000 134 V CB 1.130 32.848 31.823 -0.175 0.000 1.066 134 V HN 0.575 nan 8.190 nan 0.000 0.452 135 P HA 0.306 nan 4.420 nan 0.000 0.271 135 P C -1.397 175.440 177.300 -0.773 0.000 1.216 135 P CA 0.427 62.962 63.100 -0.941 0.000 0.771 135 P CB 0.864 32.366 31.700 -0.329 0.000 0.864 136 D N -0.588 119.234 120.400 -0.964 0.000 2.758 136 D HA 0.323 4.963 4.640 -0.000 0.000 0.279 136 D C -0.427 175.866 176.300 -0.012 0.000 1.111 136 D CA -1.040 52.771 54.000 -0.315 0.000 1.109 136 D CB 0.090 40.772 40.800 -0.197 0.000 1.428 136 D HN 0.148 nan 8.370 nan 0.000 0.586 137 S N -1.418 114.354 115.700 0.119 0.000 3.587 137 S HA 0.065 4.535 4.470 -0.000 0.000 0.337 137 S C 1.252 176.066 174.600 0.356 0.000 1.119 137 S CA 1.407 59.748 58.200 0.236 0.000 0.976 137 S CB -1.890 61.493 63.200 0.304 0.000 0.922 137 S HN 1.763 nan 8.310 nan 0.000 0.503 138 G N -0.703 108.265 108.800 0.280 0.000 2.179 138 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.260 138 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.260 138 G C 0.572 175.633 174.900 0.268 0.000 0.977 138 G CA 0.547 45.886 45.100 0.398 0.000 0.641 138 G HN 0.912 nan 8.290 nan 0.000 0.533 139 L N 2.069 123.384 121.223 0.153 0.000 2.141 139 L HA 0.114 4.454 4.340 -0.000 0.000 0.209 139 L C 2.857 179.739 176.870 0.020 0.000 1.094 139 L CA 3.100 57.979 54.840 0.064 0.000 0.763 139 L CB -0.507 41.604 42.059 0.086 0.000 0.908 139 L HN 0.767 nan 8.230 nan 0.000 0.437 140 S N -1.821 113.891 115.700 0.021 0.000 2.481 140 S HA -0.174 4.296 4.470 -0.000 0.000 0.231 140 S C 1.919 176.544 174.600 0.042 0.000 0.996 140 S CA 0.870 59.071 58.200 0.001 0.000 0.942 140 S CB -0.917 62.274 63.200 -0.015 0.000 0.768 140 S HN 0.493 nan 8.310 nan 0.000 0.520 141 F N 1.674 121.591 119.950 -0.056 0.000 2.188 141 F HA 0.362 4.889 4.527 -0.000 0.000 0.289 141 F C 1.840 177.546 175.800 -0.156 0.000 1.082 141 F CA 0.617 58.579 58.000 -0.063 0.000 1.282 141 F CB -0.205 38.823 39.000 0.047 0.000 1.060 141 F HN 0.105 nan 8.300 nan 0.000 0.493 142 L N -0.262 120.985 121.223 0.041 0.000 2.044 142 L HA -0.162 4.178 4.340 -0.000 0.000 0.205 142 L C 2.387 179.115 176.870 -0.237 0.000 1.075 142 L CA 0.718 55.433 54.840 -0.208 0.000 0.747 142 L CB -0.792 41.022 42.059 -0.409 0.000 0.903 142 L HN 0.250 nan 8.230 nan 0.000 0.435 143 L N 0.697 121.817 121.223 -0.171 0.000 1.990 143 L HA -0.150 4.190 4.340 -0.000 0.000 0.213 143 L C -0.404 176.358 176.870 -0.180 0.000 1.072 143 L CA 2.346 57.093 54.840 -0.156 0.000 0.755 143 L CB -1.556 40.445 42.059 -0.097 0.000 0.889 143 L HN 0.068 nan 8.230 nan 0.000 0.432 144 P HA -0.149 nan 4.420 nan 0.000 0.216 144 P C 1.453 178.592 177.300 -0.268 0.000 1.150 144 P CA 1.599 64.570 63.100 -0.216 0.000 0.837 144 P CB -0.058 31.502 31.700 -0.234 0.000 0.786 145 R N -0.837 119.445 120.500 -0.364 0.000 2.075 145 R HA -0.004 4.336 4.340 -0.000 0.000 0.232 145 R C 2.308 178.492 176.300 -0.194 0.000 1.126 145 R CA 1.080 56.951 56.100 -0.382 0.000 0.963 145 R CB -0.930 29.069 30.300 -0.502 0.000 0.858 145 R HN 0.236 nan 8.270 nan 0.000 0.435 146 L N 0.196 121.304 121.223 -0.192 0.000 2.131 146 L HA -0.050 4.290 4.340 -0.000 0.000 0.206 146 L C 1.970 178.752 176.870 -0.148 0.000 1.087 146 L CA 0.807 55.552 54.840 -0.159 0.000 0.767 146 L CB -0.034 41.908 42.059 -0.195 0.000 0.917 146 L HN 0.153 nan 8.230 nan 0.000 0.441 147 V N -4.282 115.542 119.914 -0.149 0.000 3.432 147 V HA 0.610 4.730 4.120 -0.000 0.000 0.298 147 V C 0.604 176.635 176.094 -0.105 0.000 1.464 147 V CA 0.023 62.246 62.300 -0.128 0.000 1.046 147 V CB -0.233 31.509 31.823 -0.134 0.000 0.887 147 V HN 0.368 nan 8.190 nan 0.000 0.441 148 G N 0.602 109.334 108.800 -0.113 0.000 2.692 148 G HA2 -0.093 3.866 3.960 -0.000 0.000 0.686 148 G HA3 -0.093 3.866 3.960 -0.000 0.000 0.686 148 G C -0.316 174.524 174.900 -0.101 0.000 1.243 148 G CA -0.097 44.945 45.100 -0.098 0.000 0.782 148 G HN 0.803 nan 8.290 nan 0.000 0.625 149 L N 1.613 122.779 121.223 -0.096 0.000 2.083 149 L HA 0.259 4.599 4.340 -0.000 0.000 0.209 149 L C 3.036 179.866 176.870 -0.067 0.000 1.083 149 L CA 3.367 58.155 54.840 -0.088 0.000 0.752 149 L CB -0.923 41.088 42.059 -0.081 0.000 0.899 149 L HN 1.569 nan 8.230 nan 0.000 0.433 150 A N -0.584 122.202 122.820 -0.057 0.000 1.883 150 A HA -0.192 4.128 4.320 -0.000 0.000 0.217 150 A C 2.243 179.799 177.584 -0.047 0.000 1.186 150 A CA 1.790 53.799 52.037 -0.046 0.000 0.624 150 A CB -0.488 18.489 19.000 -0.039 0.000 0.822 150 A HN 0.382 nan 8.150 nan 0.000 0.444 151 K N -0.181 120.186 120.400 -0.055 0.000 2.103 151 K HA 0.072 4.392 4.320 -0.000 0.000 0.204 151 K C 2.238 178.804 176.600 -0.056 0.000 1.052 151 K CA 1.209 57.463 56.287 -0.055 0.000 0.945 151 K CB -0.869 31.590 32.500 -0.067 0.000 0.722 151 K HN 0.446 nan 8.250 nan 0.000 0.443 152 A N 1.684 124.464 122.820 -0.067 0.000 1.902 152 A HA -0.228 4.092 4.320 -0.000 0.000 0.217 152 A C 2.213 179.770 177.584 -0.045 0.000 1.181 152 A CA 1.508 53.507 52.037 -0.064 0.000 0.623 152 A CB -0.464 18.485 19.000 -0.085 0.000 0.818 152 A HN 0.390 nan 8.150 nan 0.000 0.443 153 Q N -0.900 118.874 119.800 -0.044 0.000 2.061 153 Q HA -0.240 4.100 4.340 -0.000 0.000 0.204 153 Q C 2.181 178.168 176.000 -0.022 0.000 0.984 153 Q CA 1.792 57.576 55.803 -0.032 0.000 0.846 153 Q CB -0.209 28.510 28.738 -0.032 0.000 0.902 153 Q HN 0.870 nan 8.270 nan 0.000 0.421 154 E N 0.726 120.912 120.200 -0.023 0.000 2.051 154 E HA -0.186 4.164 4.350 -0.000 0.000 0.192 154 E C 2.000 178.595 176.600 -0.009 0.000 0.991 154 E CA 0.799 57.189 56.400 -0.016 0.000 0.799 154 E CB -0.024 29.664 29.700 -0.020 0.000 0.748 154 E HN 0.288 nan 8.360 nan 0.000 0.449 155 L N 0.494 121.710 121.223 -0.012 0.000 2.046 155 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 155 L C 2.594 179.476 176.870 0.020 0.000 1.077 155 L CA 0.841 55.682 54.840 0.001 0.000 0.747 155 L CB -0.382 41.672 42.059 -0.009 0.000 0.896 155 L HN 0.270 nan 8.230 nan 0.000 0.432 156 L N -0.684 120.548 121.223 0.014 0.000 2.044 156 L HA -0.163 4.177 4.340 -0.000 0.000 0.205 156 L C 2.433 179.320 176.870 0.029 0.000 1.075 156 L CA 0.987 55.846 54.840 0.032 0.000 0.747 156 L CB -0.293 41.771 42.059 0.009 0.000 0.903 156 L HN 0.231 nan 8.230 nan 0.000 0.435 157 L N -0.772 120.457 121.223 0.011 0.000 2.179 157 L HA -0.118 4.222 4.340 -0.000 0.000 0.208 157 L C 2.079 178.956 176.870 0.012 0.000 1.096 157 L CA 0.870 55.715 54.840 0.009 0.000 0.779 157 L CB -0.150 41.908 42.059 -0.001 0.000 0.922 157 L HN 0.271 nan 8.230 nan 0.000 0.443 158 L N -1.876 119.354 121.223 0.011 0.000 2.590 158 L HA 0.133 4.473 4.340 -0.000 0.000 0.227 158 L C 1.254 178.132 176.870 0.014 0.000 1.099 158 L CA -0.102 54.744 54.840 0.009 0.000 0.872 158 L CB 0.217 42.278 42.059 0.004 0.000 1.088 158 L HN 0.173 nan 8.230 nan 0.000 0.479 159 S N 1.184 116.898 115.700 0.023 0.000 3.477 159 S HA -0.085 4.385 4.470 -0.000 0.000 0.371 159 S C -1.846 172.765 174.600 0.019 0.000 0.965 159 S CA -0.384 57.832 58.200 0.027 0.000 1.239 159 S CB -0.904 62.313 63.200 0.028 0.000 0.918 159 S HN 0.257 nan 8.310 nan 0.000 0.498 160 P HA 0.221 nan 4.420 nan 0.000 0.276 160 P C -0.292 177.022 177.300 0.024 0.000 1.252 160 P CA -0.580 62.529 63.100 0.015 0.000 0.802 160 P CB 0.513 32.220 31.700 0.011 0.000 1.035 161 R N 2.254 122.766 120.500 0.021 0.000 2.196 161 R HA 0.356 4.696 4.340 -0.000 0.000 0.340 161 R C -0.447 175.878 176.300 0.042 0.000 1.043 161 R CA -0.473 55.644 56.100 0.028 0.000 0.883 161 R CB -0.327 29.979 30.300 0.011 0.000 1.078 161 R HN 0.476 nan 8.270 nan 0.000 0.462 162 L N 4.137 125.407 121.223 0.079 0.000 2.292 162 L HA 0.254 4.593 4.340 -0.000 0.000 0.284 162 L C 0.717 177.663 176.870 0.128 0.000 1.065 162 L CA -0.540 54.356 54.840 0.093 0.000 0.806 162 L CB 1.622 43.742 42.059 0.102 0.000 1.175 162 L HN 0.767 nan 8.230 nan 0.000 0.431 163 S N 1.995 117.745 115.700 0.084 0.000 2.624 163 S HA 0.314 4.784 4.470 -0.000 0.000 0.263 163 S C 1.154 175.831 174.600 0.129 0.000 1.287 163 S CA -0.116 58.133 58.200 0.080 0.000 0.990 163 S CB 1.562 64.788 63.200 0.042 0.000 0.950 163 S HN 0.694 nan 8.310 nan 0.000 0.561 164 A N 0.969 123.862 122.820 0.122 0.000 1.902 164 A HA -0.069 4.251 4.320 -0.000 0.000 0.217 164 A C 2.004 179.632 177.584 0.073 0.000 1.181 164 A CA 1.817 53.946 52.037 0.152 0.000 0.623 164 A CB -1.238 17.825 19.000 0.105 0.000 0.818 164 A HN 0.885 nan 8.150 nan 0.000 0.443 165 E N 0.363 120.588 120.200 0.042 0.000 2.077 165 E HA -0.162 4.188 4.350 -0.000 0.000 0.193 165 E C 1.921 178.518 176.600 -0.006 0.000 0.989 165 E CA 1.609 58.017 56.400 0.013 0.000 0.800 165 E CB -0.303 29.403 29.700 0.011 0.000 0.746 165 E HN 0.784 nan 8.360 nan 0.000 0.452 166 E N 0.376 120.575 120.200 -0.000 0.000 2.072 166 E HA -0.126 4.224 4.350 -0.000 0.000 0.191 166 E C 2.100 178.661 176.600 -0.065 0.000 0.985 166 E CA 0.912 57.298 56.400 -0.023 0.000 0.801 166 E CB -0.204 29.491 29.700 -0.008 0.000 0.750 166 E HN 0.271 nan 8.360 nan 0.000 0.452 167 A N 1.470 124.244 122.820 -0.076 0.000 1.940 167 A HA -0.188 4.132 4.320 -0.000 0.000 0.219 167 A C 2.198 179.649 177.584 -0.222 0.000 1.176 167 A CA 1.150 53.050 52.037 -0.228 0.000 0.631 167 A CB -0.531 18.247 19.000 -0.369 0.000 0.814 167 A HN 0.228 nan 8.150 nan 0.000 0.446 168 L N -0.325 120.821 121.223 -0.128 0.000 2.017 168 L HA -0.030 4.310 4.340 -0.000 0.000 0.208 168 L C 2.655 179.461 176.870 -0.105 0.000 1.073 168 L CA 2.227 57.000 54.840 -0.112 0.000 0.745 168 L CB -0.764 41.265 42.059 -0.051 0.000 0.894 168 L HN 0.321 nan 8.230 nan 0.000 0.432 169 A N -0.635 122.136 122.820 -0.081 0.000 1.933 169 A HA -0.134 4.186 4.320 -0.000 0.000 0.218 169 A C 2.194 179.726 177.584 -0.087 0.000 1.175 169 A CA 1.950 53.946 52.037 -0.068 0.000 0.628 169 A CB -0.818 18.152 19.000 -0.049 0.000 0.814 169 A HN 0.524 nan 8.150 nan 0.000 0.444 170 L N -2.147 119.006 121.223 -0.116 0.000 2.341 170 L HA 0.192 4.532 4.340 -0.000 0.000 0.214 170 L C 1.801 178.575 176.870 -0.161 0.000 1.115 170 L CA 0.687 55.450 54.840 -0.129 0.000 0.820 170 L CB -0.184 41.792 42.059 -0.139 0.000 0.944 170 L HN 0.594 nan 8.230 nan 0.000 0.452 171 G N -0.504 108.173 108.800 -0.204 0.000 2.184 171 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.206 171 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.206 171 G C 0.828 175.512 174.900 -0.361 0.000 0.995 171 G CA 0.100 45.047 45.100 -0.255 0.000 0.651 171 G HN 0.202 nan 8.290 nan 0.000 0.511 172 L N 0.094 121.081 121.223 -0.393 0.000 2.131 172 L HA 0.162 4.502 4.340 -0.000 0.000 0.210 172 L C 1.560 178.106 176.870 -0.541 0.000 1.092 172 L CA 1.805 56.330 54.840 -0.524 0.000 0.759 172 L CB -0.362 41.229 42.059 -0.779 0.000 0.903 172 L HN 0.558 nan 8.230 nan 0.000 0.435 173 V N -6.024 113.610 119.914 -0.468 0.000 3.078 173 V HA 0.293 4.413 4.120 -0.000 0.000 0.311 173 V C 0.262 176.142 176.094 -0.357 0.000 1.138 173 V CA -0.822 61.270 62.300 -0.347 0.000 1.007 173 V CB 1.638 33.369 31.823 -0.153 0.000 1.045 173 V HN 0.058 nan 8.190 nan 0.000 0.432 174 H N 0.946 119.980 119.070 -0.061 0.000 2.547 174 H HA 0.486 5.042 4.556 -0.000 0.000 0.272 174 H C 0.597 175.909 175.328 -0.027 0.000 0.971 174 H CA 0.504 56.526 56.048 -0.043 0.000 1.245 174 H CB 0.442 30.184 29.762 -0.034 0.000 1.440 174 H HN 0.547 nan 8.280 nan 0.000 0.540 175 R N -0.065 120.484 120.500 0.082 0.000 2.680 175 R HA 0.513 4.853 4.340 -0.000 0.000 0.269 175 R C -1.787 174.538 176.300 0.041 0.000 1.026 175 R CA -0.761 55.372 56.100 0.054 0.000 0.889 175 R CB 3.052 33.388 30.300 0.060 0.000 1.241 175 R HN -0.147 nan 8.270 nan 0.000 0.463 176 V N 2.776 122.710 119.914 0.034 0.000 2.487 176 V HA 0.597 4.717 4.120 -0.000 0.000 0.298 176 V C -0.470 175.644 176.094 0.032 0.000 1.028 176 V CA -0.655 61.667 62.300 0.036 0.000 0.860 176 V CB 1.857 33.698 31.823 0.031 0.000 0.991 176 V HN 0.602 nan 8.190 nan 0.000 0.427 177 V N 3.157 123.091 119.914 0.034 0.000 3.078 177 V HA 0.772 4.892 4.120 -0.000 0.000 0.311 177 V C -2.934 173.176 176.094 0.026 0.000 1.138 177 V CA -3.075 59.242 62.300 0.028 0.000 1.007 177 V CB 2.122 33.963 31.823 0.030 0.000 1.045 177 V HN 0.623 nan 8.190 nan 0.000 0.432 178 P HA 0.160 nan 4.420 nan 0.000 0.265 178 P C 0.856 178.169 177.300 0.021 0.000 1.187 178 P CA 0.936 64.047 63.100 0.019 0.000 0.766 178 P CB 0.801 32.511 31.700 0.017 0.000 0.820 179 A N 4.456 127.288 122.820 0.019 0.000 1.948 179 A HA -0.226 4.094 4.320 -0.000 0.000 0.220 179 A C 1.761 179.357 177.584 0.020 0.000 1.177 179 A CA 1.754 53.803 52.037 0.019 0.000 0.636 179 A CB -0.922 18.087 19.000 0.015 0.000 0.815 179 A HN 0.678 nan 8.150 nan 0.000 0.449 180 E N 0.196 120.407 120.200 0.017 0.000 2.478 180 E HA -0.109 4.241 4.350 -0.000 0.000 0.198 180 E C 1.011 177.623 176.600 0.019 0.000 1.046 180 E CA 1.148 57.558 56.400 0.017 0.000 0.870 180 E CB -0.184 29.524 29.700 0.014 0.000 0.818 180 E HN 0.686 nan 8.360 nan 0.000 0.527 181 K N 0.001 120.413 120.400 0.021 0.000 2.402 181 K HA 0.152 4.472 4.320 -0.000 0.000 0.204 181 K C 1.689 178.305 176.600 0.027 0.000 1.056 181 K CA -0.143 56.158 56.287 0.022 0.000 1.069 181 K CB 0.301 32.814 32.500 0.021 0.000 0.888 181 K HN -0.055 nan 8.250 nan 0.000 0.546 182 L N 1.383 122.625 121.223 0.030 0.000 1.963 182 L HA -0.225 4.115 4.340 -0.000 0.000 0.220 182 L C 1.973 178.867 176.870 0.041 0.000 1.076 182 L CA 1.996 56.858 54.840 0.038 0.000 0.772 182 L CB -0.340 41.745 42.059 0.042 0.000 0.892 182 L HN 0.154 nan 8.230 nan 0.000 0.435 183 M N -0.586 119.038 119.600 0.040 0.000 2.149 183 M HA -0.222 4.258 4.480 -0.000 0.000 0.261 183 M C 2.260 178.581 176.300 0.035 0.000 1.064 183 M CA 1.878 57.203 55.300 0.041 0.000 1.102 183 M CB -1.355 31.267 32.600 0.038 0.000 1.369 183 M HN 0.548 nan 8.290 nan 0.000 0.408 184 E N 0.241 120.458 120.200 0.030 0.000 2.051 184 E HA -0.208 4.142 4.350 -0.000 0.000 0.192 184 E C 1.800 178.416 176.600 0.027 0.000 0.991 184 E CA 1.254 57.669 56.400 0.026 0.000 0.799 184 E CB 0.194 29.908 29.700 0.023 0.000 0.748 184 E HN 0.373 nan 8.360 nan 0.000 0.449 185 E N 0.250 120.467 120.200 0.028 0.000 2.072 185 E HA -0.145 4.205 4.350 -0.000 0.000 0.191 185 E C 2.013 178.631 176.600 0.030 0.000 0.985 185 E CA 0.997 57.413 56.400 0.028 0.000 0.801 185 E CB -0.330 29.387 29.700 0.029 0.000 0.750 185 E HN 0.387 nan 8.360 nan 0.000 0.452 186 A N 1.331 124.172 122.820 0.036 0.000 1.902 186 A HA -0.160 4.160 4.320 -0.000 0.000 0.217 186 A C 2.237 179.842 177.584 0.034 0.000 1.181 186 A CA 1.267 53.327 52.037 0.039 0.000 0.623 186 A CB -0.549 18.483 19.000 0.052 0.000 0.818 186 A HN 0.232 nan 8.150 nan 0.000 0.443 187 L N -0.376 120.867 121.223 0.034 0.000 2.093 187 L HA -0.041 4.299 4.340 -0.000 0.000 0.208 187 L C 2.566 179.453 176.870 0.028 0.000 1.085 187 L CA 2.387 57.246 54.840 0.031 0.000 0.755 187 L CB -0.727 41.350 42.059 0.030 0.000 0.904 187 L HN 0.346 nan 8.230 nan 0.000 0.435 188 S N -0.909 114.807 115.700 0.027 0.000 2.368 188 S HA -0.180 4.290 4.470 -0.000 0.000 0.225 188 S C 2.015 176.630 174.600 0.024 0.000 1.030 188 S CA 1.614 59.830 58.200 0.026 0.000 0.999 188 S CB -0.491 62.723 63.200 0.024 0.000 0.844 188 S HN 0.450 nan 8.310 nan 0.000 0.459 189 L N 1.831 123.066 121.223 0.019 0.000 2.056 189 L HA 0.185 4.525 4.340 -0.000 0.000 0.207 189 L C 2.478 179.352 176.870 0.005 0.000 1.078 189 L CA 2.101 56.947 54.840 0.009 0.000 0.749 189 L CB -1.294 40.764 42.059 -0.001 0.000 0.901 189 L HN 0.308 nan 8.230 nan 0.000 0.433 190 A N -0.519 122.308 122.820 0.011 0.000 1.902 190 A HA -0.230 4.090 4.320 -0.000 0.000 0.217 190 A C 2.327 179.927 177.584 0.026 0.000 1.181 190 A CA 1.976 54.020 52.037 0.012 0.000 0.623 190 A CB -0.518 18.495 19.000 0.022 0.000 0.818 190 A HN 0.528 nan 8.150 nan 0.000 0.443 191 K N -0.375 120.045 120.400 0.033 0.000 2.097 191 K HA -0.127 4.193 4.320 -0.000 0.000 0.205 191 K C 1.938 178.572 176.600 0.057 0.000 1.050 191 K CA 1.452 57.765 56.287 0.043 0.000 0.938 191 K CB -0.154 32.369 32.500 0.038 0.000 0.718 191 K HN 0.629 nan 8.250 nan 0.000 0.442 192 E N 0.937 121.169 120.200 0.053 0.000 2.072 192 E HA -0.154 4.196 4.350 -0.000 0.000 0.191 192 E C 2.053 178.717 176.600 0.107 0.000 0.985 192 E CA 0.902 57.346 56.400 0.073 0.000 0.801 192 E CB -0.093 29.642 29.700 0.058 0.000 0.750 192 E HN 0.223 nan 8.360 nan 0.000 0.452 193 L N 0.598 121.863 121.223 0.072 0.000 2.131 193 L HA -0.135 4.205 4.340 -0.000 0.000 0.210 193 L C 2.467 179.449 176.870 0.187 0.000 1.092 193 L CA 0.789 55.682 54.840 0.088 0.000 0.759 193 L CB -0.384 41.617 42.059 -0.096 0.000 0.903 193 L HN 0.126 nan 8.230 nan 0.000 0.435 194 A N -1.077 121.815 122.820 0.119 0.000 2.172 194 A HA -0.135 4.185 4.320 -0.000 0.000 0.216 194 A C 2.042 179.708 177.584 0.136 0.000 1.154 194 A CA 1.015 53.122 52.037 0.117 0.000 0.701 194 A CB -0.142 18.904 19.000 0.076 0.000 0.789 194 A HN 0.395 nan 8.150 nan 0.000 0.465 195 Q N -0.539 119.356 119.800 0.159 0.000 2.319 195 Q HA 0.141 4.481 4.340 -0.000 0.000 0.209 195 Q C 1.037 177.192 176.000 0.258 0.000 0.884 195 Q CA 0.598 56.504 55.803 0.171 0.000 0.938 195 Q CB 0.276 29.097 28.738 0.138 0.000 1.098 195 Q HN 0.552 nan 8.270 nan 0.000 0.517 196 G N 2.421 111.382 108.800 0.269 0.000 2.557 196 G HA2 0.266 4.226 3.960 -0.000 0.000 0.292 196 G HA3 0.266 4.226 3.960 -0.000 0.000 0.292 196 G C -2.348 172.385 174.900 -0.277 0.000 1.237 196 G CA -1.117 44.082 45.100 0.165 0.000 0.978 196 G HN -0.080 nan 8.290 nan 0.000 0.498 197 P HA 0.092 nan 4.420 nan 0.000 0.256 197 P C 0.930 177.707 177.300 -0.872 0.000 1.688 197 P CA 0.069 62.509 63.100 -1.100 0.000 1.162 197 P CB 0.059 30.894 31.700 -1.443 0.000 1.870 198 T N 2.205 116.521 114.554 -0.398 0.000 2.721 198 T HA -0.188 4.162 4.350 -0.000 0.000 0.268 198 T C 1.823 176.460 174.700 -0.106 0.000 1.038 198 T CA 1.252 63.282 62.100 -0.117 0.000 1.145 198 T CB -0.180 68.697 68.868 0.016 0.000 0.858 198 T HN 0.297 nan 8.240 nan 0.000 0.459 199 R N 1.174 121.584 120.500 -0.151 0.000 2.092 199 R HA 0.209 4.549 4.340 -0.000 0.000 0.231 199 R C 2.782 179.009 176.300 -0.122 0.000 1.119 199 R CA 1.260 57.301 56.100 -0.097 0.000 0.970 199 R CB -1.259 28.992 30.300 -0.082 0.000 0.864 199 R HN 0.492 nan 8.270 nan 0.000 0.440 200 A N 0.278 122.951 122.820 -0.246 0.000 1.902 200 A HA -0.157 4.163 4.320 -0.000 0.000 0.217 200 A C 2.095 179.625 177.584 -0.091 0.000 1.181 200 A CA 1.110 53.012 52.037 -0.226 0.000 0.623 200 A CB -0.778 17.996 19.000 -0.376 0.000 0.818 200 A HN 0.381 nan 8.150 nan 0.000 0.443 201 Y N -0.283 119.964 120.300 -0.088 0.000 2.114 201 Y HA -0.200 4.350 4.550 -0.000 0.000 0.284 201 Y C 3.048 178.931 175.900 -0.029 0.000 1.143 201 Y CA 0.566 58.633 58.100 -0.054 0.000 1.135 201 Y CB -0.347 38.084 38.460 -0.049 0.000 0.980 201 Y HN 0.375 nan 8.280 nan 0.000 0.499 202 A N 0.503 123.407 122.820 0.140 0.000 1.883 202 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 202 A C 2.176 179.791 177.584 0.052 0.000 1.186 202 A CA 1.781 53.865 52.037 0.078 0.000 0.624 202 A CB -1.114 17.913 19.000 0.045 0.000 0.822 202 A HN 0.488 nan 8.150 nan 0.000 0.444 203 L N -1.087 120.152 121.223 0.026 0.000 2.156 203 L HA -0.106 4.234 4.340 -0.000 0.000 0.208 203 L C 2.692 179.575 176.870 0.023 0.000 1.095 203 L CA 1.498 56.345 54.840 0.012 0.000 0.770 203 L CB -0.818 41.231 42.059 -0.016 0.000 0.914 203 L HN 0.330 nan 8.230 nan 0.000 0.439 204 T N -0.304 114.271 114.554 0.035 0.000 2.777 204 T HA -0.158 4.192 4.350 -0.000 0.000 0.266 204 T C 1.919 176.653 174.700 0.057 0.000 1.040 204 T CA 1.173 63.297 62.100 0.040 0.000 1.141 204 T CB -0.039 68.865 68.868 0.060 0.000 0.868 204 T HN 0.271 nan 8.240 nan 0.000 0.444 205 K N 0.949 121.395 120.400 0.077 0.000 2.097 205 K HA -0.083 4.237 4.320 -0.000 0.000 0.206 205 K C 2.364 179.023 176.600 0.098 0.000 1.049 205 K CA 1.056 57.400 56.287 0.094 0.000 0.933 205 K CB -0.089 32.471 32.500 0.100 0.000 0.717 205 K HN 0.249 nan 8.250 nan 0.000 0.442 206 K N 1.393 121.837 120.400 0.074 0.000 2.026 206 K HA -0.126 4.194 4.320 -0.000 0.000 0.208 206 K C 2.046 178.686 176.600 0.068 0.000 1.048 206 K CA 1.058 57.386 56.287 0.068 0.000 0.929 206 K CB -0.051 32.475 32.500 0.043 0.000 0.713 206 K HN 0.038 nan 8.250 nan 0.000 0.439 207 L N 0.981 122.232 121.223 0.046 0.000 2.012 207 L HA -0.215 4.125 4.340 -0.000 0.000 0.210 207 L C 2.450 179.341 176.870 0.036 0.000 1.073 207 L CA 1.149 56.005 54.840 0.028 0.000 0.748 207 L CB -0.417 41.645 42.059 0.005 0.000 0.891 207 L HN 0.247 nan 8.230 nan 0.000 0.431 208 L N -0.854 120.402 121.223 0.056 0.000 2.046 208 L HA -0.237 4.103 4.340 -0.000 0.000 0.208 208 L C 2.544 179.513 176.870 0.164 0.000 1.077 208 L CA 0.786 55.669 54.840 0.072 0.000 0.747 208 L CB -0.445 41.668 42.059 0.091 0.000 0.896 208 L HN 0.251 nan 8.230 nan 0.000 0.432 209 L N -0.121 121.229 121.223 0.212 0.000 2.131 209 L HA -0.185 4.155 4.340 -0.000 0.000 0.210 209 L C 2.094 179.166 176.870 0.337 0.000 1.092 209 L CA 1.806 56.845 54.840 0.332 0.000 0.759 209 L CB -0.289 41.932 42.059 0.270 0.000 0.903 209 L HN 0.253 nan 8.230 nan 0.000 0.435 210 E N -2.603 117.718 120.200 0.201 0.000 2.476 210 E HA -0.033 4.317 4.350 -0.000 0.000 0.199 210 E C 1.783 178.448 176.600 0.109 0.000 1.021 210 E CA 0.569 57.069 56.400 0.167 0.000 0.907 210 E CB 0.138 29.900 29.700 0.104 0.000 0.974 210 E HN 0.350 nan 8.360 nan 0.000 0.489 211 T N 0.201 114.777 114.554 0.036 0.000 2.720 211 T HA -0.204 4.146 4.350 -0.000 0.000 0.268 211 T C 1.441 176.056 174.700 -0.142 0.000 1.037 211 T CA 1.504 63.538 62.100 -0.110 0.000 1.144 211 T CB -0.239 68.469 68.868 -0.266 0.000 0.864 211 T HN 0.251 nan 8.240 nan 0.000 0.444 212 Y N 1.560 121.861 120.300 0.002 0.000 2.352 212 Y HA 0.012 4.562 4.550 -0.000 0.000 0.292 212 Y C 2.500 178.399 175.900 -0.002 0.000 1.136 212 Y CA 1.171 59.258 58.100 -0.022 0.000 1.227 212 Y CB -0.221 38.195 38.460 -0.074 0.000 0.991 212 Y HN 0.332 nan 8.280 nan 0.000 0.545 213 R N 0.155 120.756 120.500 0.169 0.000 2.310 213 R HA 0.189 4.529 4.340 -0.000 0.000 0.202 213 R C -0.292 176.051 176.300 0.071 0.000 0.933 213 R CA 0.155 56.324 56.100 0.116 0.000 1.054 213 R CB -0.340 30.039 30.300 0.130 0.000 0.985 213 R HN 0.222 nan 8.270 nan 0.000 0.489 214 L N 1.917 123.169 121.223 0.049 0.000 2.334 214 L HA 0.334 4.674 4.340 -0.000 0.000 0.275 214 L C 0.442 177.319 176.870 0.011 0.000 1.036 214 L CA -1.089 53.766 54.840 0.026 0.000 0.807 214 L CB 1.840 43.907 42.059 0.014 0.000 1.231 214 L HN 0.162 nan 8.230 nan 0.000 0.438 215 S N 1.193 116.898 115.700 0.009 0.000 2.624 215 S HA 0.136 4.606 4.470 -0.000 0.000 0.263 215 S C 0.807 175.402 174.600 -0.007 0.000 1.287 215 S CA -0.631 57.571 58.200 0.003 0.000 0.990 215 S CB 1.058 64.261 63.200 0.005 0.000 0.950 215 S HN 0.584 nan 8.310 nan 0.000 0.561 216 L N 1.420 122.637 121.223 -0.011 0.000 2.042 216 L HA -0.036 4.304 4.340 -0.000 0.000 0.210 216 L C 2.444 179.306 176.870 -0.014 0.000 1.076 216 L CA 2.358 57.188 54.840 -0.017 0.000 0.749 216 L CB -1.682 40.368 42.059 -0.016 0.000 0.893 216 L HN 0.947 nan 8.230 nan 0.000 0.432 217 T N -0.363 114.186 114.554 -0.008 0.000 2.720 217 T HA -0.198 4.152 4.350 -0.000 0.000 0.268 217 T C 1.686 176.383 174.700 -0.006 0.000 1.037 217 T CA 1.883 63.980 62.100 -0.007 0.000 1.144 217 T CB -0.261 68.605 68.868 -0.003 0.000 0.864 217 T HN 0.511 nan 8.240 nan 0.000 0.444 218 E N 0.985 121.183 120.200 -0.003 0.000 2.072 218 E HA -0.035 4.315 4.350 -0.000 0.000 0.191 218 E C 2.578 179.175 176.600 -0.004 0.000 0.985 218 E CA 0.926 57.326 56.400 -0.000 0.000 0.801 218 E CB -0.214 29.489 29.700 0.006 0.000 0.750 218 E HN 0.480 nan 8.360 nan 0.000 0.452 219 A N 1.259 124.073 122.820 -0.011 0.000 1.902 219 A HA -0.142 4.178 4.320 -0.000 0.000 0.217 219 A C 2.189 179.761 177.584 -0.020 0.000 1.181 219 A CA 0.997 53.023 52.037 -0.018 0.000 0.623 219 A CB -0.568 18.412 19.000 -0.033 0.000 0.818 219 A HN 0.124 nan 8.150 nan 0.000 0.443 220 L N -0.925 120.287 121.223 -0.018 0.000 2.141 220 L HA -0.154 4.186 4.340 -0.000 0.000 0.209 220 L C 3.054 179.915 176.870 -0.015 0.000 1.094 220 L CA 0.903 55.732 54.840 -0.018 0.000 0.763 220 L CB -0.527 41.522 42.059 -0.017 0.000 0.908 220 L HN 0.442 nan 8.230 nan 0.000 0.437 221 A N 0.010 122.824 122.820 -0.011 0.000 1.898 221 A HA -0.199 4.121 4.320 -0.000 0.000 0.216 221 A C 2.193 179.772 177.584 -0.009 0.000 1.181 221 A CA 1.441 53.472 52.037 -0.009 0.000 0.620 221 A CB -0.565 18.432 19.000 -0.005 0.000 0.819 221 A HN 0.308 nan 8.150 nan 0.000 0.442 222 L N 0.073 121.292 121.223 -0.008 0.000 2.093 222 L HA -0.093 4.247 4.340 -0.000 0.000 0.208 222 L C 2.143 179.005 176.870 -0.014 0.000 1.085 222 L CA 2.186 57.022 54.840 -0.007 0.000 0.755 222 L CB -0.619 41.439 42.059 -0.002 0.000 0.904 222 L HN 0.508 nan 8.230 nan 0.000 0.435 223 E N -0.474 119.715 120.200 -0.019 0.000 2.077 223 E HA -0.237 4.113 4.350 -0.000 0.000 0.193 223 E C 2.179 178.762 176.600 -0.029 0.000 0.989 223 E CA 1.190 57.575 56.400 -0.026 0.000 0.800 223 E CB -0.302 29.381 29.700 -0.029 0.000 0.746 223 E HN 0.649 nan 8.360 nan 0.000 0.452 224 A N 0.857 123.662 122.820 -0.025 0.000 1.877 224 A HA -0.164 4.156 4.320 -0.000 0.000 0.216 224 A C 2.505 180.074 177.584 -0.025 0.000 1.186 224 A CA 1.330 53.352 52.037 -0.025 0.000 0.620 224 A CB -0.709 18.279 19.000 -0.018 0.000 0.822 224 A HN 0.122 nan 8.150 nan 0.000 0.443 225 V N 0.187 120.089 119.914 -0.019 0.000 2.295 225 V HA -0.244 3.876 4.120 -0.000 0.000 0.246 225 V C 2.538 178.619 176.094 -0.022 0.000 1.049 225 V CA 1.975 64.265 62.300 -0.017 0.000 1.024 225 V CB -0.736 31.081 31.823 -0.010 0.000 0.648 225 V HN 0.567 nan 8.190 nan 0.000 0.447 226 L N -0.563 120.645 121.223 -0.024 0.000 2.156 226 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 226 L C 2.547 179.389 176.870 -0.047 0.000 1.095 226 L CA 1.206 56.029 54.840 -0.029 0.000 0.770 226 L CB -0.521 41.524 42.059 -0.023 0.000 0.914 226 L HN 0.354 nan 8.230 nan 0.000 0.439 227 Q N 0.619 120.386 119.800 -0.055 0.000 2.172 227 Q HA -0.085 4.255 4.340 -0.000 0.000 0.200 227 Q C 2.127 178.076 176.000 -0.086 0.000 0.964 227 Q CA 1.664 57.417 55.803 -0.083 0.000 0.855 227 Q CB -0.364 28.326 28.738 -0.080 0.000 0.918 227 Q HN 0.375 nan 8.270 nan 0.000 0.444 228 G N -0.046 108.720 108.800 -0.056 0.000 2.440 228 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.218 228 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.218 228 G C 1.271 176.147 174.900 -0.040 0.000 1.154 228 G CA 0.837 45.911 45.100 -0.043 0.000 0.767 228 G HN 0.422 nan 8.290 nan 0.000 0.552 229 Q N 0.080 119.858 119.800 -0.038 0.000 2.046 229 Q HA 0.065 4.405 4.340 -0.000 0.000 0.200 229 Q C 3.028 179.003 176.000 -0.042 0.000 0.975 229 Q CA 1.206 56.991 55.803 -0.031 0.000 0.836 229 Q CB -0.254 28.468 28.738 -0.025 0.000 0.896 229 Q HN 0.467 nan 8.270 nan 0.000 0.428 230 A N 0.796 123.574 122.820 -0.070 0.000 1.933 230 A HA -0.103 4.217 4.320 -0.000 0.000 0.218 230 A C 2.244 179.758 177.584 -0.116 0.000 1.175 230 A CA 1.554 53.532 52.037 -0.097 0.000 0.628 230 A CB -1.062 17.858 19.000 -0.135 0.000 0.814 230 A HN 0.485 nan 8.150 nan 0.000 0.444 231 G N -1.428 107.282 108.800 -0.150 0.000 2.471 231 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.219 231 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.219 231 G C 1.410 176.343 174.900 0.056 0.000 1.125 231 G CA 0.725 45.738 45.100 -0.145 0.000 0.775 231 G HN 0.489 nan 8.290 nan 0.000 0.548 232 Q N 0.668 120.484 119.800 0.025 0.000 2.424 232 Q HA 0.019 4.359 4.340 -0.000 0.000 0.204 232 Q C 1.544 177.576 176.000 0.053 0.000 0.933 232 Q CA 0.574 56.403 55.803 0.043 0.000 0.929 232 Q CB -0.227 28.522 28.738 0.019 0.000 1.037 232 Q HN 0.583 nan 8.270 nan 0.000 0.511 233 T N -2.211 112.376 114.554 0.056 0.000 2.856 233 T HA 0.017 4.367 4.350 -0.000 0.000 0.306 233 T C 1.080 175.831 174.700 0.084 0.000 1.062 233 T CA -0.262 61.871 62.100 0.055 0.000 1.083 233 T CB 1.455 70.342 68.868 0.032 0.000 0.984 233 T HN 0.156 nan 8.240 nan 0.000 0.542 234 Q N 0.368 120.208 119.800 0.067 0.000 2.119 234 Q HA -0.172 4.168 4.340 -0.000 0.000 0.201 234 Q C 1.286 177.351 176.000 0.108 0.000 0.972 234 Q CA 1.714 57.559 55.803 0.069 0.000 0.847 234 Q CB -0.184 28.587 28.738 0.055 0.000 0.903 234 Q HN 0.789 nan 8.270 nan 0.000 0.433 235 D N -0.440 120.046 120.400 0.143 0.000 2.144 235 D HA -0.180 4.459 4.640 -0.000 0.000 0.199 235 D C 1.713 178.196 176.300 0.304 0.000 0.984 235 D CA 1.385 55.549 54.000 0.274 0.000 0.834 235 D CB -0.285 40.608 40.800 0.156 0.000 0.955 235 D HN 0.432 nan 8.370 nan 0.000 0.465 236 H N 0.917 120.043 119.070 0.094 0.000 2.357 236 H HA -0.033 4.523 4.556 -0.000 0.000 0.301 236 H C 1.896 177.280 175.328 0.093 0.000 1.082 236 H CA 2.013 58.108 56.048 0.079 0.000 1.342 236 H CB -0.050 29.724 29.762 0.020 0.000 1.389 236 H HN 0.178 nan 8.280 nan 0.000 0.511 237 E N -0.224 119.930 120.200 -0.076 0.000 2.058 237 E HA -0.262 4.088 4.350 -0.000 0.000 0.194 237 E C 2.144 178.693 176.600 -0.085 0.000 0.997 237 E CA 1.508 57.825 56.400 -0.137 0.000 0.801 237 E CB -0.056 29.624 29.700 -0.034 0.000 0.746 237 E HN 0.547 nan 8.360 nan 0.000 0.450 238 E N -0.052 120.144 120.200 -0.006 0.000 2.110 238 E HA -0.110 4.240 4.350 -0.000 0.000 0.193 238 E C 1.872 178.447 176.600 -0.043 0.000 0.988 238 E CA 1.675 58.056 56.400 -0.031 0.000 0.804 238 E CB -0.700 28.980 29.700 -0.034 0.000 0.745 238 E HN 0.334 nan 8.360 nan 0.000 0.458 239 G N 0.097 108.947 108.800 0.083 0.000 2.421 239 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.216 239 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.216 239 G C 1.715 176.658 174.900 0.071 0.000 1.171 239 G CA 1.035 46.224 45.100 0.149 0.000 0.775 239 G HN 0.256 nan 8.290 nan 0.000 0.543 240 V N 0.633 120.525 119.914 -0.037 0.000 2.307 240 V HA -0.111 4.009 4.120 -0.000 0.000 0.245 240 V C 2.759 178.886 176.094 0.055 0.000 1.045 240 V CA 2.035 64.332 62.300 -0.005 0.000 1.024 240 V CB -0.458 31.267 31.823 -0.163 0.000 0.651 240 V HN 0.401 nan 8.190 nan 0.000 0.449 241 R N 0.364 120.857 120.500 -0.011 0.000 2.081 241 R HA -0.161 4.179 4.340 -0.000 0.000 0.235 241 R C 2.267 178.564 176.300 -0.006 0.000 1.131 241 R CA 1.696 57.788 56.100 -0.013 0.000 0.960 241 R CB -0.434 29.844 30.300 -0.036 0.000 0.856 241 R HN 0.475 nan 8.270 nan 0.000 0.436 242 A N 0.393 123.209 122.820 -0.006 0.000 1.902 242 A HA -0.182 4.138 4.320 -0.000 0.000 0.217 242 A C 1.951 179.563 177.584 0.047 0.000 1.181 242 A CA 1.228 53.256 52.037 -0.015 0.000 0.623 242 A CB -0.742 18.215 19.000 -0.071 0.000 0.818 242 A HN 0.530 nan 8.150 nan 0.000 0.443 243 F N 0.731 120.657 119.950 -0.040 0.000 2.113 243 F HA -0.106 4.421 4.527 -0.000 0.000 0.297 243 F C 2.348 178.136 175.800 -0.019 0.000 1.103 243 F CA 1.725 59.715 58.000 -0.017 0.000 1.248 243 F CB -0.336 38.664 39.000 0.001 0.000 0.999 243 F HN 0.109 nan 8.300 nan 0.000 0.475 244 R N 0.237 120.685 120.500 -0.086 0.000 2.096 244 R HA -0.127 4.213 4.340 -0.000 0.000 0.235 244 R C 1.605 177.799 176.300 -0.176 0.000 1.127 244 R CA 1.676 57.670 56.100 -0.177 0.000 0.968 244 R CB -0.466 29.811 30.300 -0.039 0.000 0.861 244 R HN 0.427 nan 8.270 nan 0.000 0.440 245 E N 0.585 120.716 120.200 -0.115 0.000 2.445 245 E HA 0.041 4.391 4.350 -0.000 0.000 0.189 245 E C -0.086 176.450 176.600 -0.106 0.000 1.069 245 E CA 0.198 56.541 56.400 -0.096 0.000 0.871 245 E CB 0.458 30.121 29.700 -0.063 0.000 0.991 245 E HN 0.260 nan 8.360 nan 0.000 0.481 246 K N 1.588 121.893 120.400 -0.158 0.000 3.490 246 K HA -0.256 4.064 4.320 -0.000 0.000 0.273 246 K C -0.193 176.366 176.600 -0.069 0.000 0.916 246 K CA 1.822 58.028 56.287 -0.135 0.000 0.718 246 K CB -2.400 30.020 32.500 -0.133 0.000 1.477 246 K HN 0.567 nan 8.250 nan 0.000 0.452 247 R N -1.907 118.565 120.500 -0.047 0.000 2.739 247 R HA 0.748 5.088 4.340 -0.000 0.000 0.271 247 R C -3.155 173.126 176.300 -0.033 0.000 1.010 247 R CA -1.974 54.104 56.100 -0.038 0.000 0.897 247 R CB 1.219 31.491 30.300 -0.048 0.000 1.236 247 R HN 0.052 nan 8.270 nan 0.000 0.466 248 P HA 0.150 nan 4.420 nan 0.000 0.271 248 P C -2.285 174.934 177.300 -0.135 0.000 1.220 248 P CA -0.810 62.256 63.100 -0.056 0.000 0.768 248 P CB 0.318 31.994 31.700 -0.039 0.000 0.848 249 P HA 0.238 nan 4.420 nan 0.000 0.274 249 P C -0.502 176.473 177.300 -0.541 0.000 1.231 249 P CA -0.174 62.626 63.100 -0.499 0.000 0.790 249 P CB 0.668 31.834 31.700 -0.891 0.000 0.951 250 R N 2.712 122.924 120.500 -0.479 0.000 2.396 250 R HA 0.420 4.759 4.340 -0.000 0.000 0.292 250 R C -0.195 175.968 176.300 -0.228 0.000 1.240 250 R CA -0.647 55.289 56.100 -0.272 0.000 1.270 250 R CB -0.939 29.280 30.300 -0.135 0.000 1.108 250 R HN 0.439 nan 8.270 nan 0.000 0.573 251 F N 0.819 120.769 119.950 -0.001 0.000 2.410 251 F HA 0.198 4.725 4.527 -0.000 0.000 0.334 251 F C 1.386 177.184 175.800 -0.004 0.000 1.134 251 F CA -0.294 57.699 58.000 -0.012 0.000 1.227 251 F CB 1.662 40.643 39.000 -0.032 0.000 1.194 251 F HN 0.372 nan 8.300 nan 0.000 0.571 252 Q N 1.416 121.343 119.800 0.212 0.000 2.211 252 Q HA 0.204 4.544 4.340 -0.000 0.000 0.242 252 Q C 1.205 177.253 176.000 0.080 0.000 0.825 252 Q CA 0.672 56.542 55.803 0.113 0.000 0.951 252 Q CB 1.336 30.120 28.738 0.077 0.000 1.130 252 Q HN 1.053 nan 8.270 nan 0.000 0.496 253 G N 2.417 111.255 108.800 0.064 0.000 2.142 253 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.225 253 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.225 253 G C 0.084 174.988 174.900 0.006 0.000 1.015 253 G CA 0.487 45.593 45.100 0.011 0.000 0.716 253 G HN 0.376 nan 8.290 nan 0.000 0.508 254 R N 0.000 120.512 120.500 0.019 0.000 2.786 254 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 254 R CA 0.000 56.111 56.100 0.018 0.000 0.921 254 R CB 0.000 30.314 30.300 0.023 0.000 0.687 254 R HN 0.000 nan 8.270 nan 0.000 0.535