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 3iou_1_B DATA FIRST_RESID 1 DATA SEQUENCE KIEEGKLVIW INGDKGYNGL AEVGKKFEKD TGIKVTVEHP DKLEEKFPQV DATA SEQUENCE AATGDGPDII FWAHDRFGGY AQSGLLAEIT PDKAFQDKLY PFTWDAVRYN DATA SEQUENCE GKLIAYPIAV EALSLIYNKD LLPNPPKTWE EIPALDKELK AKGKSALMFN DATA SEQUENCE LQEPYFTWPL IAADGGYAFK YENGKYDIKD VGVDNAGAKA GLTFLVDLIK DATA SEQUENCE NKHMNADTDY SIAEAAFNKG ETAMTINGPW AWSNIDTSKV NYGVTVLPTF DATA SEQUENCE KGQPSKPFVG VLSAGINAAS PNKELAKEFL ENYLLTDEGL EAVNKDKPLG DATA SEQUENCE AVALKSYEEE LAKDPRIAAT MENAQKGEIM PNIPQMSAFW YAVRTAVINA DATA SEQUENCE ASGRQTVDAA LAAAQTNAAA MATLEKLMKA FESLKSFQQ 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.595 176.600 -0.008 0.000 0.988 1 K CA 0.000 56.287 56.287 0.000 0.000 0.838 1 K CB 0.000 32.495 32.500 -0.007 0.000 1.064 2 I N -2.131 118.422 120.570 -0.028 0.000 4.433 2 I HA 0.376 4.546 4.170 -0.000 0.000 0.322 2 I C 0.074 176.151 176.117 -0.067 0.000 1.284 2 I CA -0.143 61.123 61.300 -0.057 0.000 1.269 2 I CB 0.899 38.859 38.000 -0.067 0.000 1.219 2 I HN -0.076 nan 8.210 nan 0.000 0.436 3 E N 1.762 121.934 120.200 -0.045 0.000 2.416 3 E HA 0.358 4.708 4.350 -0.000 0.000 0.273 3 E C -1.022 175.558 176.600 -0.032 0.000 0.935 3 E CA -0.895 55.478 56.400 -0.045 0.000 0.784 3 E CB 2.238 31.915 29.700 -0.039 0.000 1.301 3 E HN 0.199 nan 8.360 nan 0.000 0.454 4 E N -0.318 119.864 120.200 -0.031 0.000 4.939 4 E HA -0.324 4.026 4.350 -0.000 0.000 0.411 4 E C 0.311 176.904 176.600 -0.013 0.000 0.328 4 E CA 1.239 57.627 56.400 -0.020 0.000 1.108 4 E CB -0.301 29.387 29.700 -0.020 0.000 0.654 4 E HN 0.863 nan 8.360 nan 0.000 0.367 5 G N 3.203 112.000 108.800 -0.006 0.000 2.176 5 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.232 5 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.232 5 G C -0.210 174.690 174.900 -0.000 0.000 0.986 5 G CA 0.677 45.775 45.100 -0.004 0.000 0.643 5 G HN 0.802 nan 8.290 nan 0.000 0.522 6 K N -0.855 119.545 120.400 0.001 0.000 2.685 6 K HA 0.603 4.923 4.320 -0.000 0.000 0.290 6 K C -1.387 175.204 176.600 -0.014 0.000 1.018 6 K CA -1.078 55.210 56.287 0.003 0.000 0.860 6 K CB 0.794 33.291 32.500 -0.006 0.000 1.498 6 K HN 0.303 nan 8.250 nan 0.000 0.390 7 L N 1.125 122.324 121.223 -0.040 0.000 2.322 7 L HA 0.549 4.889 4.340 -0.000 0.000 0.279 7 L C -0.309 176.530 176.870 -0.050 0.000 1.036 7 L CA -1.303 53.490 54.840 -0.077 0.000 0.807 7 L CB 1.807 43.750 42.059 -0.195 0.000 1.226 7 L HN 0.479 nan 8.230 nan 0.000 0.433 8 V N 5.346 125.251 119.914 -0.015 0.000 2.327 8 V HA 0.431 4.551 4.120 -0.000 0.000 0.272 8 V C -0.065 176.104 176.094 0.125 0.000 1.019 8 V CA -0.222 62.115 62.300 0.062 0.000 0.814 8 V CB 0.845 32.710 31.823 0.070 0.000 1.040 8 V HN 0.542 nan 8.190 nan 0.000 0.440 9 I N 6.273 126.971 120.570 0.214 0.000 2.519 9 I HA 0.361 4.531 4.170 -0.000 0.000 0.287 9 I C -0.516 175.979 176.117 0.630 0.000 1.047 9 I CA 0.056 61.573 61.300 0.362 0.000 1.381 9 I CB 0.897 39.122 38.000 0.375 0.000 1.417 9 I HN 0.487 nan 8.210 nan 0.000 0.540 10 W N 7.124 128.607 121.300 0.305 0.000 2.587 10 W HA 0.709 5.369 4.660 -0.000 0.000 0.324 10 W C -0.471 176.294 176.519 0.410 0.000 1.040 10 W CA -0.904 56.614 57.345 0.287 0.000 1.222 10 W CB 1.241 30.833 29.460 0.220 0.000 1.381 10 W HN 0.180 nan 8.180 nan 0.000 0.483 11 I N 3.340 124.196 120.570 0.476 0.000 2.827 11 I HA 0.266 4.436 4.170 -0.000 0.000 0.298 11 I C -0.275 176.034 176.117 0.321 0.000 1.235 11 I CA -0.886 60.651 61.300 0.396 0.000 1.021 11 I CB 1.648 39.680 38.000 0.053 0.000 1.259 11 I HN 0.267 nan 8.210 nan 0.000 0.427 12 N N 4.103 123.040 118.700 0.395 0.000 2.412 12 N HA 0.064 4.804 4.740 -0.000 0.000 0.254 12 N C 1.206 176.791 175.510 0.125 0.000 1.232 12 N CA 1.354 54.606 53.050 0.338 0.000 0.880 12 N CB 1.491 40.246 38.487 0.446 0.000 1.076 12 N HN 0.801 nan 8.380 nan 0.000 0.458 13 G N 2.915 111.769 108.800 0.090 0.000 2.597 13 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.222 13 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.222 13 G C 0.814 175.461 174.900 -0.420 0.000 1.135 13 G CA 1.661 46.660 45.100 -0.167 0.000 0.759 13 G HN 0.858 nan 8.290 nan 0.000 0.595 14 D N -0.261 120.042 120.400 -0.163 0.000 2.340 14 D HA 0.070 4.710 4.640 -0.000 0.000 0.220 14 D C 1.137 177.391 176.300 -0.075 0.000 1.039 14 D CA 0.190 54.109 54.000 -0.134 0.000 0.866 14 D CB 0.081 40.846 40.800 -0.058 0.000 0.913 14 D HN 0.139 nan 8.370 nan 0.000 0.523 15 K N 0.353 120.726 120.400 -0.044 0.000 2.273 15 K HA 0.366 4.686 4.320 -0.000 0.000 0.240 15 K C 1.201 177.834 176.600 0.055 0.000 1.056 15 K CA -0.149 56.143 56.287 0.009 0.000 0.910 15 K CB -0.041 32.472 32.500 0.022 0.000 1.196 15 K HN 0.090 nan 8.250 nan 0.000 0.509 16 G N 1.598 110.431 108.800 0.055 0.000 3.084 16 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.254 16 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.254 16 G C 0.895 175.851 174.900 0.092 0.000 0.834 16 G CA -0.008 45.138 45.100 0.078 0.000 1.999 16 G HN 0.691 nan 8.290 nan 0.000 0.611 17 Y N -1.003 119.245 120.300 -0.087 0.000 2.421 17 Y HA -0.064 4.485 4.550 -0.001 0.000 0.292 17 Y C 2.067 177.927 175.900 -0.067 0.000 1.136 17 Y CA 1.110 59.151 58.100 -0.098 0.000 1.255 17 Y CB -0.106 38.278 38.460 -0.126 0.000 0.991 17 Y HN 0.335 nan 8.280 nan 0.000 0.552 18 N N 0.740 119.248 118.700 -0.321 0.000 2.197 18 N HA 0.008 4.748 4.740 -0.000 0.000 0.184 18 N C 2.186 177.620 175.510 -0.126 0.000 1.030 18 N CA 1.002 53.846 53.050 -0.343 0.000 0.851 18 N CB -0.554 37.772 38.487 -0.267 0.000 1.003 18 N HN 0.455 nan 8.380 nan 0.000 0.430 19 G N 0.901 109.674 108.800 -0.045 0.000 2.532 19 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.222 19 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.222 19 G C 1.372 176.267 174.900 -0.008 0.000 1.102 19 G CA 0.730 45.823 45.100 -0.011 0.000 0.742 19 G HN 0.193 nan 8.290 nan 0.000 0.577 20 L N 0.535 121.743 121.223 -0.026 0.000 2.162 20 L HA 0.447 4.787 4.340 -0.000 0.000 0.205 20 L C 2.890 179.797 176.870 0.063 0.000 1.086 20 L CA 1.785 56.626 54.840 0.002 0.000 0.778 20 L CB -0.469 41.542 42.059 -0.080 0.000 0.928 20 L HN 0.137 nan 8.230 nan 0.000 0.446 21 A N -0.859 121.955 122.820 -0.010 0.000 2.066 21 A HA -0.090 4.230 4.320 -0.000 0.000 0.218 21 A C 2.047 179.639 177.584 0.012 0.000 1.157 21 A CA 1.107 53.138 52.037 -0.010 0.000 0.670 21 A CB -0.440 18.505 19.000 -0.090 0.000 0.804 21 A HN 0.506 nan 8.150 nan 0.000 0.453 22 E N 0.101 120.305 120.200 0.007 0.000 2.058 22 E HA -0.145 4.205 4.350 -0.000 0.000 0.194 22 E C 2.182 178.827 176.600 0.076 0.000 0.997 22 E CA 1.504 57.920 56.400 0.027 0.000 0.801 22 E CB -0.652 29.058 29.700 0.017 0.000 0.746 22 E HN 0.410 nan 8.360 nan 0.000 0.450 23 V N 1.083 121.063 119.914 0.110 0.000 2.343 23 V HA -0.176 3.944 4.120 -0.000 0.000 0.247 23 V C 2.460 178.734 176.094 0.301 0.000 1.051 23 V CA 1.934 64.346 62.300 0.188 0.000 1.036 23 V CB -1.143 30.774 31.823 0.157 0.000 0.654 23 V HN 0.349 nan 8.190 nan 0.000 0.451 24 G N -0.304 108.668 108.800 0.286 0.000 2.479 24 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.220 24 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.220 24 G C 1.662 176.620 174.900 0.096 0.000 1.115 24 G CA 0.640 45.824 45.100 0.139 0.000 0.757 24 G HN 0.379 nan 8.290 nan 0.000 0.560 25 K N 0.353 120.807 120.400 0.090 0.000 2.166 25 K HA 0.082 4.402 4.320 -0.000 0.000 0.201 25 K C 2.274 178.913 176.600 0.064 0.000 1.052 25 K CA 0.869 57.188 56.287 0.053 0.000 0.969 25 K CB -0.239 32.278 32.500 0.029 0.000 0.761 25 K HN 0.296 nan 8.250 nan 0.000 0.459 26 K N 0.927 121.393 120.400 0.109 0.000 2.089 26 K HA -0.185 4.135 4.320 -0.000 0.000 0.210 26 K C 1.954 178.600 176.600 0.077 0.000 1.048 26 K CA 1.281 57.647 56.287 0.131 0.000 0.926 26 K CB -0.469 32.157 32.500 0.209 0.000 0.714 26 K HN -0.004 nan 8.250 nan 0.000 0.448 27 F N 1.923 121.771 119.950 -0.170 0.000 2.051 27 F HA -0.164 4.363 4.527 -0.000 0.000 0.296 27 F C 2.302 177.937 175.800 -0.274 0.000 1.122 27 F CA 2.298 60.020 58.000 -0.464 0.000 1.201 27 F CB -0.710 38.072 39.000 -0.363 0.000 0.978 27 F HN 0.348 nan 8.300 nan 0.000 0.472 28 E N 0.250 120.363 120.200 -0.146 0.000 2.160 28 E HA -0.292 4.058 4.350 -0.000 0.000 0.195 28 E C 2.140 178.635 176.600 -0.174 0.000 0.991 28 E CA 1.394 57.678 56.400 -0.194 0.000 0.810 28 E CB -0.381 29.276 29.700 -0.072 0.000 0.742 28 E HN 0.438 nan 8.360 nan 0.000 0.466 29 K N -0.371 119.964 120.400 -0.108 0.000 2.439 29 K HA -0.096 4.224 4.320 -0.000 0.000 0.197 29 K C 0.705 177.261 176.600 -0.074 0.000 1.041 29 K CA 1.226 57.475 56.287 -0.063 0.000 0.970 29 K CB 0.298 32.793 32.500 -0.008 0.000 0.773 29 K HN 0.194 nan 8.250 nan 0.000 0.479 30 D N -1.735 118.578 120.400 -0.144 0.000 2.514 30 D HA 0.012 4.652 4.640 -0.000 0.000 0.249 30 D C 1.336 177.520 176.300 -0.193 0.000 1.036 30 D CA 0.822 54.761 54.000 -0.103 0.000 0.911 30 D CB 0.406 41.232 40.800 0.043 0.000 1.145 30 D HN 0.026 nan 8.370 nan 0.000 0.495 31 T N -0.851 113.450 114.554 -0.421 0.000 3.031 31 T HA 0.262 4.612 4.350 -0.000 0.000 0.254 31 T C 1.509 176.035 174.700 -0.290 0.000 1.060 31 T CA 0.911 62.755 62.100 -0.427 0.000 1.135 31 T CB 0.612 68.987 68.868 -0.823 0.000 0.896 31 T HN 0.283 nan 8.240 nan 0.000 0.472 32 G N 1.509 110.139 108.800 -0.283 0.000 2.137 32 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.237 32 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.237 32 G C -0.128 174.676 174.900 -0.160 0.000 1.002 32 G CA -0.430 44.566 45.100 -0.174 0.000 0.702 32 G HN 0.453 nan 8.290 nan 0.000 0.515 33 I N 0.634 121.067 120.570 -0.229 0.000 2.410 33 I HA 0.375 4.545 4.170 -0.000 0.000 0.286 33 I C 0.540 176.626 176.117 -0.052 0.000 1.009 33 I CA -1.566 59.659 61.300 -0.124 0.000 1.111 33 I CB 1.336 39.281 38.000 -0.092 0.000 1.262 33 I HN 0.214 nan 8.210 nan 0.000 0.443 34 K N 4.473 124.857 120.400 -0.027 0.000 2.336 34 K HA 0.412 4.732 4.320 -0.000 0.000 0.262 34 K C -0.885 175.708 176.600 -0.012 0.000 0.992 34 K CA -0.048 56.229 56.287 -0.016 0.000 0.927 34 K CB 0.894 33.382 32.500 -0.020 0.000 0.956 34 K HN 0.383 nan 8.250 nan 0.000 0.495 35 V N 2.432 122.321 119.914 -0.042 0.000 2.656 35 V HA 0.378 4.498 4.120 -0.000 0.000 0.307 35 V C -1.081 174.981 176.094 -0.053 0.000 1.051 35 V CA -0.695 61.538 62.300 -0.113 0.000 0.893 35 V CB 2.263 33.941 31.823 -0.241 0.000 0.999 35 V HN 0.962 nan 8.190 nan 0.000 0.426 36 T N 2.961 117.501 114.554 -0.023 0.000 3.038 36 T HA 0.386 4.736 4.350 -0.000 0.000 0.344 36 T C -0.507 174.253 174.700 0.100 0.000 1.054 36 T CA -0.404 61.717 62.100 0.036 0.000 1.092 36 T CB 1.028 69.930 68.868 0.055 0.000 1.031 36 T HN 0.278 nan 8.240 nan 0.000 0.482 37 V N 4.175 124.143 119.914 0.090 0.000 2.555 37 V HA 0.339 4.459 4.120 -0.000 0.000 0.286 37 V C 0.448 176.651 176.094 0.182 0.000 1.044 37 V CA -0.305 62.092 62.300 0.161 0.000 1.026 37 V CB 0.475 32.358 31.823 0.100 0.000 0.981 37 V HN 0.848 nan 8.190 nan 0.000 0.480 38 E N 3.466 123.801 120.200 0.225 0.000 2.359 38 E HA 0.674 5.024 4.350 -0.000 0.000 0.266 38 E C -1.053 175.585 176.600 0.062 0.000 0.920 38 E CA -0.919 55.550 56.400 0.115 0.000 0.788 38 E CB 2.083 31.765 29.700 -0.031 0.000 1.279 38 E HN 0.966 nan 8.360 nan 0.000 0.438 39 H N -1.576 117.417 119.070 -0.128 0.000 2.514 39 H HA 0.360 4.917 4.556 0.001 0.000 0.226 39 H C -2.771 172.420 175.328 -0.229 0.000 1.421 39 H CA -1.895 54.059 56.048 -0.157 0.000 1.394 39 H CB 0.201 29.924 29.762 -0.065 0.000 1.701 39 H HN 0.245 nan 8.280 nan 0.000 0.515 40 P HA 0.070 nan 4.420 nan 0.000 0.274 40 P C -0.126 176.983 177.300 -0.318 0.000 1.246 40 P CA -0.227 62.584 63.100 -0.482 0.000 0.795 40 P CB 1.228 32.603 31.700 -0.542 0.000 1.006 41 D N 0.755 121.015 120.400 -0.234 0.000 2.362 41 D HA -0.001 4.639 4.640 -0.000 0.000 0.242 41 D C 0.146 176.379 176.300 -0.112 0.000 1.132 41 D CA -0.247 53.673 54.000 -0.133 0.000 0.907 41 D CB 0.350 41.091 40.800 -0.098 0.000 1.195 41 D HN 0.212 nan 8.370 nan 0.000 0.429 42 K N 0.532 120.893 120.400 -0.064 0.000 3.035 42 K HA -0.188 4.132 4.320 -0.000 0.000 0.262 42 K C 1.225 177.771 176.600 -0.090 0.000 1.024 42 K CA 0.774 57.029 56.287 -0.053 0.000 0.748 42 K CB -2.293 30.183 32.500 -0.039 0.000 1.247 42 K HN 0.637 nan 8.250 nan 0.000 0.482 43 L N -0.707 120.436 121.223 -0.134 0.000 2.456 43 L HA -0.035 4.305 4.340 -0.000 0.000 0.224 43 L C 2.008 178.755 176.870 -0.205 0.000 1.148 43 L CA 1.750 56.484 54.840 -0.177 0.000 0.825 43 L CB -0.290 41.635 42.059 -0.224 0.000 0.937 43 L HN 0.221 nan 8.230 nan 0.000 0.450 44 E N 0.338 120.296 120.200 -0.404 0.000 2.385 44 E HA -0.167 4.183 4.350 -0.000 0.000 0.194 44 E C 1.573 178.087 176.600 -0.142 0.000 1.013 44 E CA 0.965 57.016 56.400 -0.583 0.000 0.866 44 E CB 0.007 29.136 29.700 -0.952 0.000 0.832 44 E HN 0.704 nan 8.360 nan 0.000 0.500 45 E N 1.463 121.629 120.200 -0.056 0.000 2.201 45 E HA 0.072 4.422 4.350 -0.000 0.000 0.193 45 E C 1.839 178.479 176.600 0.067 0.000 0.957 45 E CA 0.642 57.055 56.400 0.022 0.000 0.858 45 E CB 0.168 29.869 29.700 0.002 0.000 0.816 45 E HN 0.091 nan 8.360 nan 0.000 0.475 46 K N -0.223 120.218 120.400 0.069 0.000 2.063 46 K HA -0.155 4.165 4.320 -0.000 0.000 0.208 46 K C 1.918 178.615 176.600 0.161 0.000 1.048 46 K CA 1.348 57.700 56.287 0.108 0.000 0.928 46 K CB -0.409 32.158 32.500 0.111 0.000 0.713 46 K HN 0.122 nan 8.250 nan 0.000 0.442 47 F N 1.834 121.820 119.950 0.058 0.000 2.048 47 F HA -0.270 4.257 4.527 0.000 0.000 0.296 47 F C -1.084 174.632 175.800 -0.140 0.000 1.109 47 F CA 2.036 59.981 58.000 -0.093 0.000 1.214 47 F CB -1.059 37.724 39.000 -0.361 0.000 0.963 47 F HN 0.065 nan 8.300 nan 0.000 0.491 48 P HA -0.174 nan 4.420 nan 0.000 0.216 48 P C 1.393 178.658 177.300 -0.060 0.000 1.153 48 P CA 1.902 65.030 63.100 0.047 0.000 0.848 48 P CB -0.089 31.704 31.700 0.155 0.000 0.787 49 Q N -0.371 119.409 119.800 -0.033 0.000 2.014 49 Q HA -0.161 4.179 4.340 -0.000 0.000 0.207 49 Q C 2.107 178.048 176.000 -0.099 0.000 0.993 49 Q CA 2.331 58.106 55.803 -0.046 0.000 0.850 49 Q CB -1.375 27.353 28.738 -0.017 0.000 0.916 49 Q HN 0.211 nan 8.270 nan 0.000 0.417 50 V N -2.610 117.217 119.914 -0.144 0.000 2.667 50 V HA 0.017 4.137 4.120 -0.000 0.000 0.252 50 V C 1.956 177.865 176.094 -0.310 0.000 1.065 50 V CA 1.446 63.628 62.300 -0.196 0.000 1.083 50 V CB -1.098 30.623 31.823 -0.170 0.000 0.692 50 V HN 0.305 nan 8.190 nan 0.000 0.468 51 A N 0.565 123.120 122.820 -0.440 0.000 2.016 51 A HA 0.324 4.644 4.320 -0.000 0.000 0.217 51 A C 2.413 179.852 177.584 -0.241 0.000 1.162 51 A CA 1.516 53.281 52.037 -0.454 0.000 0.662 51 A CB -0.711 17.882 19.000 -0.679 0.000 0.812 51 A HN 0.803 nan 8.150 nan 0.000 0.450 52 A N 0.077 122.796 122.820 -0.170 0.000 1.902 52 A HA -0.104 4.216 4.320 -0.000 0.000 0.217 52 A C 2.287 179.815 177.584 -0.094 0.000 1.181 52 A CA 2.293 54.270 52.037 -0.100 0.000 0.623 52 A CB -1.181 17.780 19.000 -0.065 0.000 0.818 52 A HN 0.719 nan 8.150 nan 0.000 0.443 53 T N -3.931 110.560 114.554 -0.106 0.000 3.129 53 T HA 0.397 4.747 4.350 -0.000 0.000 0.251 53 T C 1.194 175.828 174.700 -0.109 0.000 1.117 53 T CA 0.940 62.986 62.100 -0.091 0.000 1.034 53 T CB -0.128 68.693 68.868 -0.077 0.000 0.968 53 T HN 1.760 nan 8.240 nan 0.000 0.526 54 G N 1.518 110.228 108.800 -0.150 0.000 2.248 54 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.263 54 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.263 54 G C -0.600 174.191 174.900 -0.182 0.000 1.082 54 G CA 0.016 45.018 45.100 -0.164 0.000 0.863 54 G HN 0.586 nan 8.290 nan 0.000 0.495 55 D N -0.947 119.315 120.400 -0.230 0.000 2.758 55 D HA 0.757 5.397 4.640 -0.000 0.000 0.262 55 D C 1.143 177.235 176.300 -0.347 0.000 1.113 55 D CA 0.688 54.555 54.000 -0.221 0.000 1.114 55 D CB 0.853 41.562 40.800 -0.150 0.000 1.363 55 D HN 1.385 nan 8.370 nan 0.000 0.617 56 G N 0.428 109.046 108.800 -0.303 0.000 2.520 56 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.248 56 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.248 56 G C -2.622 171.922 174.900 -0.594 0.000 1.161 56 G CA -0.398 44.413 45.100 -0.482 0.000 0.946 56 G HN 0.539 nan 8.290 nan 0.000 0.565 57 P HA 0.377 nan 4.420 nan 0.000 0.281 57 P C -0.109 176.950 177.300 -0.402 0.000 1.249 57 P CA -0.204 62.395 63.100 -0.835 0.000 0.810 57 P CB 1.146 32.048 31.700 -1.330 0.000 1.008 58 D N 0.732 121.006 120.400 -0.211 0.000 2.123 58 D HA 0.006 4.646 4.640 -0.000 0.000 0.200 58 D C 1.022 177.292 176.300 -0.049 0.000 0.976 58 D CA 1.428 55.364 54.000 -0.107 0.000 0.831 58 D CB 0.343 41.109 40.800 -0.056 0.000 0.974 58 D HN 0.479 nan 8.370 nan 0.000 0.469 59 I N -2.268 118.299 120.570 -0.006 0.000 2.934 59 I HA 0.547 4.717 4.170 -0.000 0.000 0.306 59 I C -1.404 174.774 176.117 0.101 0.000 1.110 59 I CA -1.230 60.101 61.300 0.051 0.000 1.019 59 I CB 2.856 40.902 38.000 0.077 0.000 1.227 59 I HN -0.326 nan 8.210 nan 0.000 0.434 60 I N 3.803 124.397 120.570 0.041 0.000 2.439 60 I HA 0.527 4.697 4.170 -0.000 0.000 0.285 60 I C -1.664 174.556 176.117 0.171 0.000 1.021 60 I CA -0.359 60.967 61.300 0.043 0.000 1.091 60 I CB 1.360 39.021 38.000 -0.565 0.000 1.242 60 I HN 0.471 nan 8.210 nan 0.000 0.439 61 F N 7.620 127.788 119.950 0.362 0.000 2.404 61 F HA 0.581 5.108 4.527 0.001 0.000 0.345 61 F C -0.208 175.994 175.800 0.671 0.000 1.110 61 F CA 0.297 58.568 58.000 0.452 0.000 1.130 61 F CB 0.947 40.156 39.000 0.349 0.000 1.129 61 F HN 0.452 nan 8.300 nan 0.000 0.500 62 W N 1.498 123.093 121.300 0.492 0.000 3.138 62 W HA 0.461 5.122 4.660 0.001 0.000 0.332 62 W C -1.445 175.188 176.519 0.191 0.000 1.090 62 W CA -1.414 56.178 57.345 0.412 0.000 1.091 62 W CB 1.052 30.869 29.460 0.595 0.000 1.445 62 W HN 0.598 nan 8.180 nan 0.000 0.559 63 A N 1.892 124.497 122.820 -0.358 0.000 2.520 63 A HA 0.068 4.388 4.320 -0.000 0.000 0.245 63 A C 1.010 178.470 177.584 -0.206 0.000 1.072 63 A CA 1.226 53.095 52.037 -0.280 0.000 0.761 63 A CB -0.165 18.569 19.000 -0.443 0.000 1.004 63 A HN 0.875 nan 8.150 nan 0.000 0.499 64 H N 1.698 120.594 119.070 -0.290 0.000 2.437 64 H HA -0.235 4.321 4.556 -0.000 0.000 0.296 64 H C 1.059 176.357 175.328 -0.050 0.000 1.121 64 H CA 1.798 57.638 56.048 -0.347 0.000 1.255 64 H CB -0.249 29.404 29.762 -0.182 0.000 1.366 64 H HN 0.703 nan 8.280 nan 0.000 0.512 65 D N -0.138 119.717 120.400 -0.909 0.000 2.384 65 D HA -0.149 4.491 4.640 -0.000 0.000 0.222 65 D C 2.020 178.260 176.300 -0.101 0.000 0.976 65 D CA 0.817 54.498 54.000 -0.531 0.000 0.915 65 D CB -0.181 40.294 40.800 -0.542 0.000 0.896 65 D HN 0.376 nan 8.370 nan 0.000 0.523 66 R N -1.266 119.298 120.500 0.108 0.000 2.250 66 R HA 0.245 4.585 4.340 -0.000 0.000 0.194 66 R C 1.310 177.505 176.300 -0.175 0.000 0.927 66 R CA 0.140 56.285 56.100 0.075 0.000 1.052 66 R CB -0.386 30.145 30.300 0.385 0.000 1.055 66 R HN 0.040 nan 8.270 nan 0.000 0.537 67 F N -0.255 119.585 119.950 -0.183 0.000 2.259 67 F HA 0.211 4.738 4.527 -0.000 0.000 0.298 67 F C 2.202 177.906 175.800 -0.160 0.000 1.088 67 F CA 1.235 59.186 58.000 -0.082 0.000 1.358 67 F CB -1.055 38.033 39.000 0.147 0.000 1.040 67 F HN 0.182 nan 8.300 nan 0.000 0.505 68 G N -0.097 108.767 108.800 0.107 0.000 2.499 68 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.221 68 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.221 68 G C 1.950 176.766 174.900 -0.140 0.000 1.109 68 G CA 1.013 46.128 45.100 0.024 0.000 0.749 68 G HN 0.529 nan 8.290 nan 0.000 0.568 69 G N 0.227 108.898 108.800 -0.214 0.000 2.547 69 G HA2 -0.054 3.906 3.960 -0.000 0.000 0.214 69 G HA3 -0.054 3.906 3.960 -0.000 0.000 0.214 69 G C 1.462 176.234 174.900 -0.213 0.000 1.254 69 G CA 0.894 45.835 45.100 -0.264 0.000 0.817 69 G HN 0.325 nan 8.290 nan 0.000 0.551 70 Y N 1.624 121.870 120.300 -0.090 0.000 2.069 70 Y HA -0.152 4.398 4.550 -0.000 0.000 0.278 70 Y C 3.260 179.086 175.900 -0.122 0.000 1.175 70 Y CA 0.726 58.772 58.100 -0.089 0.000 1.134 70 Y CB -1.359 36.990 38.460 -0.186 0.000 0.965 70 Y HN 0.257 nan 8.280 nan 0.000 0.498 71 A N -0.246 122.547 122.820 -0.045 0.000 1.908 71 A HA -0.314 4.006 4.320 -0.000 0.000 0.218 71 A C 2.321 179.689 177.584 -0.360 0.000 1.181 71 A CA 2.125 54.035 52.037 -0.213 0.000 0.627 71 A CB -0.950 17.841 19.000 -0.348 0.000 0.818 71 A HN 0.607 nan 8.150 nan 0.000 0.445 72 Q N -0.382 119.121 119.800 -0.495 0.000 1.990 72 Q HA -0.132 4.208 4.340 -0.000 0.000 0.200 72 Q C 2.174 178.121 176.000 -0.089 0.000 0.980 72 Q CA 1.757 57.394 55.803 -0.276 0.000 0.832 72 Q CB -0.204 28.447 28.738 -0.146 0.000 0.897 72 Q HN 0.564 nan 8.270 nan 0.000 0.427 73 S N -0.646 115.020 115.700 -0.057 0.000 2.461 73 S HA -0.137 4.333 4.470 -0.000 0.000 0.246 73 S C 1.162 175.761 174.600 -0.001 0.000 1.007 73 S CA 1.058 59.255 58.200 -0.004 0.000 0.976 73 S CB -0.358 62.866 63.200 0.040 0.000 0.763 73 S HN 0.768 nan 8.310 nan 0.000 0.508 74 G N 0.158 108.948 108.800 -0.015 0.000 2.144 74 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.218 74 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.218 74 G C 0.373 175.273 174.900 -0.001 0.000 0.988 74 G CA 0.120 45.213 45.100 -0.011 0.000 0.659 74 G HN 0.499 nan 8.290 nan 0.000 0.522 75 L N -0.027 121.213 121.223 0.028 0.000 2.653 75 L HA 0.505 4.845 4.340 -0.000 0.000 0.231 75 L C 0.634 177.537 176.870 0.055 0.000 1.153 75 L CA 0.158 55.018 54.840 0.034 0.000 0.933 75 L CB 0.128 42.243 42.059 0.093 0.000 1.175 75 L HN 0.141 nan 8.230 nan 0.000 0.473 76 L N 0.588 121.840 121.223 0.049 0.000 2.381 76 L HA 0.613 4.953 4.340 -0.000 0.000 0.274 76 L C 0.176 177.079 176.870 0.055 0.000 0.988 76 L CA -0.623 54.255 54.840 0.064 0.000 0.824 76 L CB 2.016 44.137 42.059 0.103 0.000 1.263 76 L HN -0.044 nan 8.230 nan 0.000 0.410 77 A N 2.593 125.446 122.820 0.056 0.000 2.492 77 A HA 0.103 4.423 4.320 -0.000 0.000 0.254 77 A C 0.388 178.014 177.584 0.069 0.000 1.091 77 A CA -0.116 51.953 52.037 0.053 0.000 0.768 77 A CB 0.187 19.217 19.000 0.050 0.000 1.028 77 A HN 0.726 nan 8.150 nan 0.000 0.498 78 E N 3.388 123.622 120.200 0.057 0.000 2.341 78 E HA 0.096 4.446 4.350 -0.000 0.000 0.256 78 E C -0.228 176.397 176.600 0.042 0.000 1.125 78 E CA -0.085 56.348 56.400 0.054 0.000 0.939 78 E CB -0.179 29.548 29.700 0.045 0.000 0.991 78 E HN 0.546 nan 8.360 nan 0.000 0.458 79 I N 1.977 122.569 120.570 0.037 0.000 2.529 79 I HA 0.222 4.392 4.170 -0.000 0.000 0.284 79 I C 0.070 176.171 176.117 -0.026 0.000 1.082 79 I CA -0.486 60.830 61.300 0.027 0.000 1.406 79 I CB 1.119 39.117 38.000 -0.004 0.000 1.405 79 I HN 0.172 nan 8.210 nan 0.000 0.548 80 T N 3.765 118.319 114.554 0.001 0.000 2.791 80 T HA 0.674 5.024 4.350 -0.000 0.000 0.288 80 T C -2.264 172.439 174.700 0.005 0.000 0.999 80 T CA -1.280 60.804 62.100 -0.028 0.000 0.952 80 T CB 1.260 70.118 68.868 -0.017 0.000 0.938 80 T HN 0.529 nan 8.240 nan 0.000 0.444 81 P HA 0.597 nan 4.420 nan 0.000 0.341 81 P C -1.041 176.290 177.300 0.051 0.000 1.297 81 P CA -0.489 62.654 63.100 0.072 0.000 0.761 81 P CB 0.567 32.413 31.700 0.243 0.000 1.574 82 D N -1.808 118.675 120.400 0.139 0.000 2.350 82 D HA 0.173 4.813 4.640 -0.000 0.000 0.245 82 D C 0.948 177.315 176.300 0.112 0.000 1.036 82 D CA -0.673 53.388 54.000 0.102 0.000 0.848 82 D CB 1.385 42.245 40.800 0.102 0.000 1.307 82 D HN 0.143 nan 8.370 nan 0.000 0.469 83 K N 2.239 122.655 120.400 0.026 0.000 2.044 83 K HA -0.195 4.125 4.320 -0.000 0.000 0.210 83 K C 1.526 178.143 176.600 0.028 0.000 1.049 83 K CA 1.470 57.749 56.287 -0.012 0.000 0.927 83 K CB -0.297 32.190 32.500 -0.022 0.000 0.713 83 K HN 0.537 nan 8.250 nan 0.000 0.443 84 A N -0.042 122.816 122.820 0.064 0.000 2.216 84 A HA -0.092 4.228 4.320 -0.000 0.000 0.214 84 A C 1.646 179.312 177.584 0.138 0.000 1.160 84 A CA 0.704 52.787 52.037 0.076 0.000 0.725 84 A CB -0.451 18.589 19.000 0.068 0.000 0.784 84 A HN 0.532 nan 8.150 nan 0.000 0.472 85 F N -0.078 119.896 119.950 0.039 0.000 2.383 85 F HA 0.097 4.624 4.527 -0.000 0.000 0.287 85 F C 1.991 177.887 175.800 0.161 0.000 1.069 85 F CA 1.043 59.096 58.000 0.089 0.000 1.402 85 F CB -0.233 38.831 39.000 0.106 0.000 1.116 85 F HN 0.214 nan 8.300 nan 0.000 0.549 86 Q N 0.177 119.953 119.800 -0.041 0.000 2.443 86 Q HA -0.159 4.181 4.340 -0.000 0.000 0.213 86 Q C 0.436 176.479 176.000 0.072 0.000 0.982 86 Q CA 1.267 57.017 55.803 -0.089 0.000 0.894 86 Q CB -0.214 28.249 28.738 -0.457 0.000 0.947 86 Q HN 0.379 nan 8.270 nan 0.000 0.480 87 D N -0.441 119.944 120.400 -0.025 0.000 2.342 87 D HA 0.032 4.672 4.640 -0.000 0.000 0.221 87 D C 0.592 176.846 176.300 -0.077 0.000 1.101 87 D CA 0.359 54.350 54.000 -0.014 0.000 0.837 87 D CB 0.369 41.165 40.800 -0.006 0.000 0.938 87 D HN 0.162 nan 8.370 nan 0.000 0.508 88 K N -0.384 119.916 120.400 -0.167 0.000 2.353 88 K HA 0.217 4.537 4.320 -0.000 0.000 0.195 88 K C 0.942 177.372 176.600 -0.284 0.000 1.031 88 K CA 0.100 56.261 56.287 -0.210 0.000 1.079 88 K CB 1.337 33.710 32.500 -0.212 0.000 0.857 88 K HN 0.065 nan 8.250 nan 0.000 0.535 89 L N -0.752 120.294 121.223 -0.294 0.000 2.793 89 L HA 0.358 4.698 4.340 -0.000 0.000 0.188 89 L C -0.214 176.362 176.870 -0.490 0.000 1.949 89 L CA -1.059 53.537 54.840 -0.408 0.000 2.556 89 L CB 0.040 41.790 42.059 -0.515 0.000 2.898 89 L HN -0.152 nan 8.230 nan 0.000 0.621 90 Y N -0.758 119.414 120.300 -0.213 0.000 2.509 90 Y HA 0.307 4.856 4.550 -0.001 0.000 0.341 90 Y C -1.736 174.114 175.900 -0.083 0.000 1.038 90 Y CA -1.867 56.175 58.100 -0.096 0.000 1.089 90 Y CB 0.765 39.197 38.460 -0.046 0.000 1.241 90 Y HN 0.186 nan 8.280 nan 0.000 0.468 91 P HA -0.209 nan 4.420 nan 0.000 0.214 91 P C 1.510 178.933 177.300 0.204 0.000 1.163 91 P CA 1.883 65.134 63.100 0.252 0.000 0.883 91 P CB -0.082 31.766 31.700 0.247 0.000 0.788 92 F N -0.200 119.783 119.950 0.055 0.000 2.186 92 F HA -0.130 4.397 4.527 -0.001 0.000 0.299 92 F C 1.999 177.771 175.800 -0.048 0.000 1.090 92 F CA 1.497 59.483 58.000 -0.022 0.000 1.307 92 F CB -2.372 36.592 39.000 -0.060 0.000 1.019 92 F HN -0.107 nan 8.300 nan 0.000 0.489 93 T N -2.902 111.082 114.554 -0.950 0.000 2.803 93 T HA -0.282 4.068 4.350 -0.000 0.000 0.269 93 T C 1.510 175.956 174.700 -0.423 0.000 1.052 93 T CA 1.490 63.116 62.100 -0.790 0.000 1.136 93 T CB -1.357 66.994 68.868 -0.862 0.000 0.864 93 T HN 0.641 nan 8.240 nan 0.000 0.467 94 W N 1.808 122.982 121.300 -0.209 0.000 2.595 94 W HA 0.115 4.776 4.660 0.001 0.000 0.257 94 W C 1.595 178.078 176.519 -0.061 0.000 1.267 94 W CA 0.146 57.422 57.345 -0.115 0.000 1.300 94 W CB -0.015 29.395 29.460 -0.084 0.000 1.120 94 W HN 0.344 nan 8.180 nan 0.000 0.618 95 D N -0.200 120.270 120.400 0.117 0.000 2.234 95 D HA -0.069 4.571 4.640 -0.000 0.000 0.205 95 D C 2.136 178.459 176.300 0.037 0.000 0.962 95 D CA 1.151 55.175 54.000 0.039 0.000 0.855 95 D CB -0.432 40.212 40.800 -0.260 0.000 0.951 95 D HN 0.032 nan 8.370 nan 0.000 0.500 96 A N 0.323 123.109 122.820 -0.057 0.000 2.239 96 A HA 0.069 4.389 4.320 -0.000 0.000 0.209 96 A C 1.445 179.052 177.584 0.040 0.000 1.171 96 A CA 0.683 52.649 52.037 -0.120 0.000 0.768 96 A CB -0.243 18.516 19.000 -0.402 0.000 0.790 96 A HN 0.229 nan 8.150 nan 0.000 0.478 97 V N -3.542 116.445 119.914 0.123 0.000 3.078 97 V HA 0.420 4.540 4.120 -0.000 0.000 0.344 97 V C 0.228 176.464 176.094 0.237 0.000 1.409 97 V CA -0.542 61.859 62.300 0.167 0.000 1.146 97 V CB -0.859 31.043 31.823 0.131 0.000 1.126 97 V HN 0.311 nan 8.190 nan 0.000 0.513 98 R N 0.666 121.329 120.500 0.272 0.000 2.500 98 R HA 0.627 4.967 4.340 -0.000 0.000 0.275 98 R C -1.480 174.995 176.300 0.291 0.000 1.051 98 R CA -0.421 55.823 56.100 0.240 0.000 1.088 98 R CB 1.034 31.467 30.300 0.222 0.000 1.063 98 R HN 0.455 nan 8.270 nan 0.000 0.511 99 Y N 3.363 123.712 120.300 0.080 0.000 2.313 99 Y HA 0.155 4.705 4.550 -0.000 0.000 0.320 99 Y C -0.524 175.386 175.900 0.017 0.000 1.171 99 Y CA -0.697 57.439 58.100 0.061 0.000 1.093 99 Y CB 1.278 39.793 38.460 0.091 0.000 1.224 99 Y HN 0.900 nan 8.280 nan 0.000 0.421 100 N N 3.168 121.725 118.700 -0.238 0.000 2.809 100 N HA -0.258 4.482 4.740 -0.000 0.000 0.244 100 N C 0.958 176.424 175.510 -0.073 0.000 1.018 100 N CA 2.201 55.169 53.050 -0.137 0.000 0.917 100 N CB -1.087 37.397 38.487 -0.006 0.000 1.130 100 N HN 1.430 nan 8.380 nan 0.000 0.591 101 G N -0.905 107.862 108.800 -0.055 0.000 2.316 101 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.203 101 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.203 101 G C -0.155 174.755 174.900 0.016 0.000 0.999 101 G CA 0.228 45.309 45.100 -0.031 0.000 0.649 101 G HN 0.399 nan 8.290 nan 0.000 0.489 102 K N 1.314 121.750 120.400 0.061 0.000 2.310 102 K HA 0.543 4.863 4.320 -0.000 0.000 0.290 102 K C 0.080 176.744 176.600 0.108 0.000 1.077 102 K CA -0.510 55.823 56.287 0.078 0.000 0.922 102 K CB 1.067 33.629 32.500 0.104 0.000 1.057 102 K HN 0.122 nan 8.250 nan 0.000 0.479 103 L N 4.333 125.591 121.223 0.059 0.000 2.499 103 L HA -0.022 4.318 4.340 -0.000 0.000 0.273 103 L C 0.712 177.633 176.870 0.086 0.000 1.195 103 L CA 0.713 55.596 54.840 0.071 0.000 0.882 103 L CB 0.212 42.253 42.059 -0.030 0.000 1.133 103 L HN 0.634 nan 8.230 nan 0.000 0.483 104 I N 0.214 120.869 120.570 0.141 0.000 4.338 104 I HA 0.669 4.839 4.170 -0.000 0.000 0.329 104 I C 0.318 176.563 176.117 0.213 0.000 1.378 104 I CA -0.047 61.352 61.300 0.165 0.000 1.170 104 I CB -0.050 38.066 38.000 0.194 0.000 1.206 104 I HN 0.409 nan 8.210 nan 0.000 0.432 105 A N -0.137 122.780 122.820 0.162 0.000 2.606 105 A HA 0.760 5.080 4.320 -0.000 0.000 0.293 105 A C -1.960 175.662 177.584 0.063 0.000 1.082 105 A CA -0.443 51.694 52.037 0.165 0.000 0.685 105 A CB 0.724 19.817 19.000 0.154 0.000 1.284 105 A HN 0.102 nan 8.150 nan 0.000 0.408 106 Y N 1.996 122.365 120.300 0.115 0.000 2.383 106 Y HA 0.399 4.949 4.550 -0.000 0.000 0.344 106 Y C -1.901 173.922 175.900 -0.129 0.000 0.986 106 Y CA -1.841 56.292 58.100 0.055 0.000 1.175 106 Y CB 1.004 39.518 38.460 0.091 0.000 1.152 106 Y HN 0.425 nan 8.280 nan 0.000 0.511 107 P HA 0.041 nan 4.420 nan 0.000 0.271 107 P C -0.041 177.178 177.300 -0.136 0.000 1.216 107 P CA 0.284 63.233 63.100 -0.251 0.000 0.776 107 P CB 1.644 33.040 31.700 -0.507 0.000 0.881 108 I N 0.658 121.200 120.570 -0.048 0.000 3.818 108 I HA 0.292 4.462 4.170 -0.000 0.000 0.242 108 I C 1.193 177.322 176.117 0.020 0.000 1.111 108 I CA 0.197 61.517 61.300 0.034 0.000 1.576 108 I CB -1.227 36.874 38.000 0.169 0.000 1.572 108 I HN 0.300 nan 8.210 nan 0.000 0.450 109 A N 1.133 123.976 122.820 0.038 0.000 2.347 109 A HA 0.783 5.103 4.320 -0.000 0.000 0.301 109 A C -0.753 176.849 177.584 0.030 0.000 1.163 109 A CA -0.356 51.709 52.037 0.047 0.000 0.860 109 A CB 1.683 20.726 19.000 0.071 0.000 1.367 109 A HN -0.002 nan 8.150 nan 0.000 0.461 110 V N 0.035 119.986 119.914 0.062 0.000 2.914 110 V HA 0.622 4.742 4.120 -0.000 0.000 0.314 110 V C -0.859 175.304 176.094 0.116 0.000 1.084 110 V CA -0.737 61.617 62.300 0.090 0.000 0.963 110 V CB 1.827 33.727 31.823 0.130 0.000 1.025 110 V HN 0.831 nan 8.190 nan 0.000 0.432 111 E N 2.000 122.298 120.200 0.162 0.000 2.265 111 E HA 0.756 5.105 4.350 -0.000 0.000 0.262 111 E C -0.808 175.967 176.600 0.292 0.000 0.889 111 E CA -0.285 56.251 56.400 0.227 0.000 0.789 111 E CB 2.276 32.128 29.700 0.253 0.000 1.221 111 E HN 0.959 nan 8.360 nan 0.000 0.414 112 A N 3.341 126.298 122.820 0.228 0.000 2.574 112 A HA 0.597 4.917 4.320 -0.000 0.000 0.297 112 A C -0.809 176.810 177.584 0.059 0.000 1.062 112 A CA -0.741 51.421 52.037 0.209 0.000 0.686 112 A CB 0.894 19.983 19.000 0.149 0.000 1.285 112 A HN 0.484 nan 8.150 nan 0.000 0.403 113 L N 1.195 122.436 121.223 0.030 0.000 2.439 113 L HA 0.531 4.871 4.340 -0.000 0.000 0.269 113 L C 0.520 177.366 176.870 -0.041 0.000 1.179 113 L CA -0.013 54.781 54.840 -0.077 0.000 0.828 113 L CB 0.894 42.894 42.059 -0.098 0.000 1.106 113 L HN 0.679 nan 8.230 nan 0.000 0.467 114 S N 1.276 116.952 115.700 -0.040 0.000 2.661 114 S HA 0.485 4.955 4.470 -0.000 0.000 0.285 114 S C -0.751 173.831 174.600 -0.030 0.000 1.138 114 S CA -0.731 57.463 58.200 -0.009 0.000 0.855 114 S CB 1.995 65.229 63.200 0.055 0.000 1.136 114 S HN 0.445 nan 8.310 nan 0.000 0.484 115 L N 2.286 123.486 121.223 -0.039 0.000 2.360 115 L HA 0.465 4.805 4.340 -0.000 0.000 0.276 115 L C -1.405 175.498 176.870 0.055 0.000 1.121 115 L CA -0.049 54.760 54.840 -0.052 0.000 0.845 115 L CB 0.070 42.053 42.059 -0.126 0.000 1.143 115 L HN 0.579 nan 8.230 nan 0.000 0.452 116 I N 6.004 126.568 120.570 -0.010 0.000 2.362 116 I HA 0.298 4.468 4.170 -0.000 0.000 0.289 116 I C -0.847 175.259 176.117 -0.019 0.000 0.994 116 I CA -0.560 60.705 61.300 -0.058 0.000 1.158 116 I CB 1.327 39.137 38.000 -0.318 0.000 1.315 116 I HN 0.448 nan 8.210 nan 0.000 0.451 117 Y N 4.406 124.739 120.300 0.055 0.000 2.605 117 Y HA 0.535 5.086 4.550 0.001 0.000 0.343 117 Y C -0.728 175.456 175.900 0.474 0.000 1.036 117 Y CA -1.655 56.597 58.100 0.253 0.000 1.065 117 Y CB 0.743 39.264 38.460 0.102 0.000 1.288 117 Y HN 0.374 nan 8.280 nan 0.000 0.481 118 N N 1.943 120.889 118.700 0.409 0.000 2.422 118 N HA 0.144 4.884 4.740 -0.000 0.000 0.264 118 N C 0.147 175.706 175.510 0.081 0.000 1.063 118 N CA -0.076 53.041 53.050 0.113 0.000 0.959 118 N CB 1.207 39.680 38.487 -0.024 0.000 1.087 118 N HN 0.839 nan 8.380 nan 0.000 0.483 119 K N 1.713 122.085 120.400 -0.046 0.000 2.148 119 K HA -0.074 4.246 4.320 -0.000 0.000 0.204 119 K C 0.469 177.082 176.600 0.021 0.000 1.050 119 K CA 1.014 57.294 56.287 -0.012 0.000 0.942 119 K CB 0.328 32.772 32.500 -0.094 0.000 0.724 119 K HN 0.482 nan 8.250 nan 0.000 0.446 120 D N 0.446 120.842 120.400 -0.008 0.000 2.312 120 D HA -0.038 4.602 4.640 -0.000 0.000 0.211 120 D C 1.640 177.944 176.300 0.006 0.000 0.964 120 D CA 0.861 54.855 54.000 -0.010 0.000 0.877 120 D CB 0.268 41.049 40.800 -0.033 0.000 0.924 120 D HN 0.150 nan 8.370 nan 0.000 0.515 121 L N -0.554 120.685 121.223 0.027 0.000 2.347 121 L HA 0.087 4.427 4.340 -0.000 0.000 0.196 121 L C 0.221 177.132 176.870 0.068 0.000 1.072 121 L CA 0.182 55.045 54.840 0.040 0.000 0.817 121 L CB 0.317 42.398 42.059 0.036 0.000 1.029 121 L HN -0.095 nan 8.230 nan 0.000 0.478 122 L N 0.070 121.367 121.223 0.122 0.000 2.325 122 L HA 0.297 4.637 4.340 -0.000 0.000 0.279 122 L C -1.466 175.482 176.870 0.131 0.000 1.054 122 L CA -1.922 52.994 54.840 0.127 0.000 0.804 122 L CB 0.071 42.232 42.059 0.170 0.000 1.200 122 L HN -0.234 nan 8.230 nan 0.000 0.436 123 P HA -0.171 nan 4.420 nan 0.000 0.208 123 P C -0.272 177.085 177.300 0.095 0.000 1.180 123 P CA 0.917 64.048 63.100 0.052 0.000 0.935 123 P CB 0.164 31.870 31.700 0.009 0.000 0.785 124 N N -2.350 116.387 118.700 0.061 0.000 2.552 124 N HA -0.060 4.680 4.740 -0.000 0.000 0.276 124 N C -2.769 172.638 175.510 -0.171 0.000 1.526 124 N CA 0.033 53.036 53.050 -0.079 0.000 1.048 124 N CB -0.560 37.895 38.487 -0.054 0.000 0.866 124 N HN 0.050 nan 8.380 nan 0.000 0.477 125 P HA 0.528 nan 4.420 nan 0.000 0.287 125 P C -2.653 174.482 177.300 -0.275 0.000 1.296 125 P CA -1.074 61.771 63.100 -0.424 0.000 0.811 125 P CB 0.075 31.243 31.700 -0.886 0.000 1.211 126 P HA 0.124 nan 4.420 nan 0.000 0.271 126 P C 0.478 177.650 177.300 -0.213 0.000 1.220 126 P CA 0.006 62.992 63.100 -0.190 0.000 0.768 126 P CB 0.746 32.331 31.700 -0.191 0.000 0.848 127 K N 0.466 120.772 120.400 -0.157 0.000 2.217 127 K HA 0.030 4.350 4.320 -0.000 0.000 0.202 127 K C 1.142 177.657 176.600 -0.142 0.000 1.051 127 K CA 1.017 57.219 56.287 -0.142 0.000 0.952 127 K CB 0.070 32.510 32.500 -0.100 0.000 0.736 127 K HN 0.505 nan 8.250 nan 0.000 0.453 128 T N -2.591 111.884 114.554 -0.132 0.000 2.838 128 T HA 0.298 4.648 4.350 -0.000 0.000 0.292 128 T C -0.245 174.392 174.700 -0.104 0.000 1.113 128 T CA -0.730 61.316 62.100 -0.091 0.000 1.008 128 T CB 0.518 69.374 68.868 -0.020 0.000 1.259 128 T HN 0.140 nan 8.240 nan 0.000 0.520 129 W N 0.509 121.804 121.300 -0.009 0.000 2.476 129 W HA 0.148 4.809 4.660 0.001 0.000 0.281 129 W C 2.147 178.783 176.519 0.195 0.000 1.230 129 W CA 0.373 57.741 57.345 0.039 0.000 1.287 129 W CB 0.007 29.352 29.460 -0.192 0.000 1.108 129 W HN 0.757 nan 8.180 nan 0.000 0.567 130 E N 0.423 120.820 120.200 0.328 0.000 2.209 130 E HA -0.203 4.147 4.350 -0.000 0.000 0.196 130 E C 1.625 178.386 176.600 0.267 0.000 0.993 130 E CA 1.358 57.972 56.400 0.358 0.000 0.819 130 E CB -0.247 29.548 29.700 0.158 0.000 0.745 130 E HN 0.157 nan 8.360 nan 0.000 0.477 131 E N 0.420 120.717 120.200 0.162 0.000 2.651 131 E HA 0.062 4.412 4.350 -0.000 0.000 0.213 131 E C 0.671 177.307 176.600 0.059 0.000 1.028 131 E CA -0.077 56.374 56.400 0.085 0.000 1.183 131 E CB -0.469 29.255 29.700 0.041 0.000 1.188 131 E HN 0.305 nan 8.360 nan 0.000 0.444 132 I N 0.973 121.599 120.570 0.095 0.000 3.228 132 I HA 0.029 4.199 4.170 -0.000 0.000 0.279 132 I C -0.739 175.346 176.117 -0.053 0.000 1.221 132 I CA -0.260 61.072 61.300 0.053 0.000 1.458 132 I CB -0.575 37.504 38.000 0.132 0.000 1.105 132 I HN 0.068 nan 8.210 nan 0.000 0.445 133 P HA -0.108 nan 4.420 nan 0.000 0.217 133 P C 1.547 178.851 177.300 0.008 0.000 1.151 133 P CA 1.507 64.326 63.100 -0.469 0.000 0.828 133 P CB 0.152 31.490 31.700 -0.602 0.000 0.788 134 A N 0.117 122.944 122.820 0.012 0.000 1.902 134 A HA -0.158 4.162 4.320 -0.000 0.000 0.217 134 A C 2.269 179.884 177.584 0.051 0.000 1.181 134 A CA 1.456 53.520 52.037 0.045 0.000 0.623 134 A CB -1.680 17.339 19.000 0.032 0.000 0.818 134 A HN 0.165 nan 8.150 nan 0.000 0.443 135 L N -0.237 121.011 121.223 0.041 0.000 2.141 135 L HA -0.127 4.213 4.340 -0.000 0.000 0.209 135 L C 1.923 178.837 176.870 0.072 0.000 1.094 135 L CA 2.400 57.267 54.840 0.045 0.000 0.763 135 L CB -0.311 41.767 42.059 0.030 0.000 0.908 135 L HN 0.524 nan 8.230 nan 0.000 0.437 136 D N -0.806 119.660 120.400 0.111 0.000 2.162 136 D HA -0.211 4.429 4.640 -0.000 0.000 0.203 136 D C 2.153 178.532 176.300 0.131 0.000 0.967 136 D CA 1.119 55.215 54.000 0.160 0.000 0.840 136 D CB 0.062 41.052 40.800 0.318 0.000 0.972 136 D HN 0.381 nan 8.370 nan 0.000 0.482 137 K N 0.509 120.989 120.400 0.132 0.000 2.365 137 K HA -0.040 4.280 4.320 -0.000 0.000 0.199 137 K C 1.623 178.254 176.600 0.051 0.000 1.045 137 K CA 0.996 57.331 56.287 0.079 0.000 0.962 137 K CB -0.037 32.513 32.500 0.082 0.000 0.759 137 K HN 0.078 nan 8.250 nan 0.000 0.469 138 E N 0.761 120.993 120.200 0.053 0.000 2.106 138 E HA -0.089 4.261 4.350 -0.000 0.000 0.192 138 E C 1.864 178.485 176.600 0.034 0.000 0.984 138 E CA 1.249 57.672 56.400 0.037 0.000 0.806 138 E CB -0.027 29.694 29.700 0.035 0.000 0.750 138 E HN 0.427 nan 8.360 nan 0.000 0.458 139 L N 0.108 121.356 121.223 0.043 0.000 2.408 139 L HA 0.059 4.399 4.340 -0.000 0.000 0.215 139 L C 2.247 179.135 176.870 0.031 0.000 1.081 139 L CA 0.245 55.108 54.840 0.038 0.000 0.840 139 L CB 0.013 42.102 42.059 0.050 0.000 1.002 139 L HN -0.127 nan 8.230 nan 0.000 0.468 140 K N 0.628 121.048 120.400 0.033 0.000 2.360 140 K HA -0.067 4.253 4.320 -0.000 0.000 0.201 140 K C 2.012 178.617 176.600 0.008 0.000 1.046 140 K CA 1.034 57.331 56.287 0.017 0.000 0.945 140 K CB 0.009 32.513 32.500 0.007 0.000 0.750 140 K HN 0.300 nan 8.250 nan 0.000 0.464 141 A N 1.243 124.071 122.820 0.012 0.000 1.970 141 A HA -0.081 4.239 4.320 -0.000 0.000 0.216 141 A C 1.596 179.184 177.584 0.006 0.000 1.170 141 A CA 1.009 53.051 52.037 0.007 0.000 0.645 141 A CB -0.001 19.005 19.000 0.010 0.000 0.816 141 A HN 0.135 nan 8.150 nan 0.000 0.447 142 K N -1.089 119.316 120.400 0.009 0.000 2.487 142 K HA 0.197 4.517 4.320 -0.000 0.000 0.192 142 K C 1.028 177.629 176.600 0.002 0.000 1.027 142 K CA 0.470 56.760 56.287 0.005 0.000 1.054 142 K CB -0.027 32.477 32.500 0.007 0.000 0.824 142 K HN 0.630 nan 8.250 nan 0.000 0.510 143 G N 1.187 109.989 108.800 0.002 0.000 2.195 143 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.246 143 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.246 143 G C 0.295 175.196 174.900 0.003 0.000 0.984 143 G CA 0.099 45.199 45.100 -0.000 0.000 0.633 143 G HN 0.095 nan 8.290 nan 0.000 0.525 144 K N 0.322 120.727 120.400 0.009 0.000 2.651 144 K HA 0.859 5.179 4.320 -0.000 0.000 0.283 144 K C 0.662 177.280 176.600 0.029 0.000 1.018 144 K CA 0.335 56.631 56.287 0.016 0.000 1.127 144 K CB 0.859 33.369 32.500 0.017 0.000 1.501 144 K HN 0.908 nan 8.250 nan 0.000 0.608 145 S N -2.306 113.422 115.700 0.047 0.000 2.596 145 S HA 0.578 5.048 4.470 -0.000 0.000 0.270 145 S C 0.290 174.946 174.600 0.092 0.000 1.155 145 S CA -0.312 57.928 58.200 0.067 0.000 0.827 145 S CB 1.418 64.657 63.200 0.065 0.000 1.130 145 S HN 0.472 nan 8.310 nan 0.000 0.467 146 A N 0.040 122.928 122.820 0.112 0.000 1.935 146 A HA 0.599 4.919 4.320 -0.000 0.000 0.214 146 A C 0.488 178.158 177.584 0.144 0.000 1.178 146 A CA 1.027 53.136 52.037 0.119 0.000 0.640 146 A CB -0.495 18.573 19.000 0.113 0.000 0.825 146 A HN 1.191 nan 8.150 nan 0.000 0.447 147 L N -2.055 119.263 121.223 0.159 0.000 2.506 147 L HA 0.756 5.096 4.340 -0.000 0.000 0.257 147 L C -1.437 175.541 176.870 0.180 0.000 0.964 147 L CA -0.236 54.722 54.840 0.195 0.000 0.836 147 L CB 1.948 44.147 42.059 0.234 0.000 1.384 147 L HN 0.248 nan 8.230 nan 0.000 0.410 148 M N 4.952 124.675 119.600 0.204 0.000 2.265 148 M HA 0.483 4.963 4.480 -0.000 0.000 0.262 148 M C -1.708 174.703 176.300 0.184 0.000 1.026 148 M CA -0.239 55.132 55.300 0.118 0.000 0.987 148 M CB 1.695 34.343 32.600 0.081 0.000 1.937 148 M HN 0.568 nan 8.290 nan 0.000 0.481 149 F N 0.497 120.462 119.950 0.025 0.000 2.692 149 F HA 0.713 5.240 4.527 -0.000 0.000 0.320 149 F C -0.523 175.229 175.800 -0.080 0.000 1.123 149 F CA -1.280 56.686 58.000 -0.056 0.000 0.961 149 F CB 0.744 39.730 39.000 -0.023 0.000 1.383 149 F HN 0.425 nan 8.300 nan 0.000 0.483 150 N N 0.861 119.524 118.700 -0.062 0.000 2.458 150 N HA 0.176 4.916 4.740 -0.000 0.000 0.258 150 N C -0.089 175.435 175.510 0.023 0.000 1.219 150 N CA 0.088 53.084 53.050 -0.089 0.000 0.902 150 N CB 0.678 39.026 38.487 -0.232 0.000 1.076 150 N HN 0.804 nan 8.380 nan 0.000 0.455 151 L N 1.684 122.900 121.223 -0.013 0.000 2.966 151 L HA 0.184 4.524 4.340 -0.000 0.000 0.262 151 L C 0.766 177.691 176.870 0.092 0.000 1.165 151 L CA -0.047 54.807 54.840 0.023 0.000 0.978 151 L CB 0.222 42.229 42.059 -0.086 0.000 1.337 151 L HN 0.420 nan 8.230 nan 0.000 0.563 152 Q N 0.618 120.484 119.800 0.110 0.000 2.247 152 Q HA 0.165 4.505 4.340 -0.000 0.000 0.205 152 Q C -0.158 175.934 176.000 0.154 0.000 0.896 152 Q CA 0.243 56.112 55.803 0.111 0.000 0.950 152 Q CB 0.259 29.053 28.738 0.094 0.000 1.054 152 Q HN 0.253 nan 8.270 nan 0.000 0.482 153 E N -0.048 120.295 120.200 0.239 0.000 2.304 153 E HA 0.321 4.671 4.350 -0.000 0.000 0.277 153 E C -2.400 174.392 176.600 0.319 0.000 0.898 153 E CA -2.016 54.543 56.400 0.265 0.000 0.764 153 E CB 1.900 31.820 29.700 0.367 0.000 1.216 153 E HN -0.261 nan 8.360 nan 0.000 0.419 154 P HA -0.178 nan 4.420 nan 0.000 0.214 154 P C 0.917 178.479 177.300 0.436 0.000 1.163 154 P CA 1.120 64.442 63.100 0.371 0.000 0.889 154 P CB -0.164 31.780 31.700 0.406 0.000 0.790 155 Y N -0.532 119.819 120.300 0.086 0.000 2.219 155 Y HA -0.253 4.297 4.550 -0.000 0.000 0.283 155 Y C 1.895 177.782 175.900 -0.022 0.000 1.191 155 Y CA 1.412 59.509 58.100 -0.005 0.000 1.199 155 Y CB -1.211 36.991 38.460 -0.430 0.000 0.972 155 Y HN -0.088 nan 8.280 nan 0.000 0.527 156 F N -1.292 118.760 119.950 0.169 0.000 2.317 156 F HA -0.036 4.490 4.527 -0.001 0.000 0.290 156 F C 2.521 178.409 175.800 0.146 0.000 1.075 156 F CA 1.230 59.278 58.000 0.079 0.000 1.380 156 F CB -0.783 38.380 39.000 0.271 0.000 1.093 156 F HN -0.013 nan 8.300 nan 0.000 0.524 157 T N -2.453 112.392 114.554 0.486 0.000 3.113 157 T HA -0.160 4.190 4.350 -0.000 0.000 0.256 157 T C 1.734 176.567 174.700 0.222 0.000 1.131 157 T CA 0.141 62.471 62.100 0.385 0.000 1.074 157 T CB -0.596 68.482 68.868 0.350 0.000 0.944 157 T HN 0.509 nan 8.240 nan 0.000 0.516 158 W N 2.561 123.906 121.300 0.075 0.000 2.407 158 W HA 0.009 4.669 4.660 -0.001 0.000 0.305 158 W C -1.678 174.763 176.519 -0.129 0.000 1.196 158 W CA 0.597 57.942 57.345 -0.001 0.000 1.311 158 W CB -0.971 28.528 29.460 0.066 0.000 1.135 158 W HN 0.252 nan 8.180 nan 0.000 0.514 159 P HA -0.258 nan 4.420 nan 0.000 0.216 159 P C 2.017 179.101 177.300 -0.360 0.000 1.154 159 P CA 1.849 64.809 63.100 -0.232 0.000 0.865 159 P CB -0.527 31.125 31.700 -0.080 0.000 0.789 160 L N -1.004 119.958 121.223 -0.434 0.000 2.068 160 L HA -0.075 4.265 4.340 -0.000 0.000 0.204 160 L C 2.191 178.614 176.870 -0.745 0.000 1.076 160 L CA 1.683 56.066 54.840 -0.761 0.000 0.753 160 L CB -1.030 40.383 42.059 -1.077 0.000 0.910 160 L HN -0.051 nan 8.230 nan 0.000 0.439 161 I N 0.349 120.553 120.570 -0.611 0.000 2.248 161 I HA -0.319 3.851 4.170 -0.000 0.000 0.248 161 I C 2.649 178.310 176.117 -0.760 0.000 1.107 161 I CA 1.201 62.137 61.300 -0.607 0.000 1.373 161 I CB -0.420 37.308 38.000 -0.453 0.000 1.055 161 I HN 0.326 nan 8.210 nan 0.000 0.418 162 A N 0.315 122.525 122.820 -1.016 0.000 1.833 162 A HA 0.020 4.340 4.320 -0.000 0.000 0.215 162 A C 2.359 179.708 177.584 -0.391 0.000 1.275 162 A CA 1.967 53.524 52.037 -0.799 0.000 0.602 162 A CB -1.245 17.228 19.000 -0.877 0.000 0.929 162 A HN 0.449 nan 8.150 nan 0.000 0.462 163 A N -0.799 121.841 122.820 -0.300 0.000 1.468 163 A HA -0.492 3.828 4.320 -0.000 0.000 0.366 163 A C 1.521 179.102 177.584 -0.004 0.000 4.910 163 A CA 3.294 55.272 52.037 -0.100 0.000 1.092 163 A CB -1.889 17.081 19.000 -0.051 0.000 1.433 163 A HN 0.672 nan 8.150 nan 0.000 0.711 164 D N -3.233 117.182 120.400 0.025 0.000 2.388 164 D HA 0.389 5.029 4.640 -0.000 0.000 0.208 164 D C 1.292 177.605 176.300 0.021 0.000 1.035 164 D CA 1.923 55.958 54.000 0.058 0.000 0.875 164 D CB 0.380 41.278 40.800 0.163 0.000 0.984 164 D HN 1.011 nan 8.370 nan 0.000 0.508 165 G N -1.130 107.675 108.800 0.009 0.000 4.258 165 G HA2 0.100 4.060 3.960 -0.000 0.000 0.208 165 G HA3 0.100 4.060 3.960 -0.000 0.000 0.208 165 G C 0.654 175.637 174.900 0.138 0.000 0.777 165 G CA -0.031 45.109 45.100 0.067 0.000 0.836 165 G HN 0.341 nan 8.290 nan 0.000 0.499 166 G N 1.276 110.079 108.800 0.005 0.000 2.360 166 G HA2 0.532 4.492 3.960 -0.000 0.000 0.279 166 G HA3 0.532 4.492 3.960 -0.000 0.000 0.279 166 G C 0.107 175.054 174.900 0.080 0.000 1.189 166 G CA 0.132 45.207 45.100 -0.041 0.000 0.941 166 G HN 0.600 nan 8.290 nan 0.000 0.445 167 Y N 0.955 121.347 120.300 0.152 0.000 2.780 167 Y HA 0.778 5.328 4.550 -0.000 0.000 0.340 167 Y C 1.191 177.300 175.900 0.348 0.000 1.216 167 Y CA -0.612 57.646 58.100 0.264 0.000 1.245 167 Y CB 0.972 39.532 38.460 0.167 0.000 1.492 167 Y HN 0.443 nan 8.280 nan 0.000 0.660 168 A N -0.857 122.084 122.820 0.202 0.000 1.971 168 A HA 0.466 4.786 4.320 -0.000 0.000 0.200 168 A C -0.280 176.864 177.584 -0.734 0.000 1.658 168 A CA 0.325 52.076 52.037 -0.476 0.000 0.962 168 A CB -0.171 18.371 19.000 -0.764 0.000 1.053 168 A HN 0.576 nan 8.150 nan 0.000 0.533 169 F N -1.266 118.807 119.950 0.204 0.000 2.922 169 F HA 0.702 5.229 4.527 -0.000 0.000 0.345 169 F C -0.396 175.700 175.800 0.493 0.000 1.209 169 F CA -1.030 57.144 58.000 0.289 0.000 1.018 169 F CB 0.946 39.992 39.000 0.078 0.000 1.472 169 F HN -0.261 nan 8.300 nan 0.000 0.521 170 K N 0.708 121.481 120.400 0.622 0.000 2.527 170 K HA 0.284 4.604 4.320 -0.000 0.000 0.240 170 K C -1.683 175.049 176.600 0.220 0.000 0.989 170 K CA -0.608 55.874 56.287 0.325 0.000 0.985 170 K CB -0.206 32.362 32.500 0.112 0.000 1.221 170 K HN 0.457 nan 8.250 nan 0.000 0.458 171 Y N 2.022 122.273 120.300 -0.082 0.000 2.632 171 Y HA -0.028 4.522 4.550 0.000 0.000 0.329 171 Y C 1.135 176.917 175.900 -0.196 0.000 1.174 171 Y CA 0.988 58.816 58.100 -0.453 0.000 1.469 171 Y CB 0.849 38.946 38.460 -0.606 0.000 1.242 171 Y HN 0.708 nan 8.280 nan 0.000 0.540 172 E N 2.326 122.433 120.200 -0.155 0.000 2.870 172 E HA 0.060 4.410 4.350 -0.000 0.000 0.185 172 E C -0.218 176.362 176.600 -0.033 0.000 1.084 172 E CA 0.828 57.195 56.400 -0.055 0.000 1.246 172 E CB 0.302 29.956 29.700 -0.077 0.000 1.382 172 E HN 0.717 nan 8.360 nan 0.000 0.492 173 N N -0.350 118.277 118.700 -0.122 0.000 2.588 173 N HA 0.237 4.977 4.740 -0.000 0.000 0.298 173 N C 0.127 175.559 175.510 -0.130 0.000 1.718 173 N CA 0.324 53.331 53.050 -0.073 0.000 0.888 173 N CB 0.977 39.428 38.487 -0.060 0.000 1.389 173 N HN 0.356 nan 8.380 nan 0.000 0.491 174 G N 0.693 109.336 108.800 -0.261 0.000 2.171 174 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.238 174 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.238 174 G C -0.394 174.182 174.900 -0.541 0.000 1.039 174 G CA 0.120 44.981 45.100 -0.398 0.000 0.759 174 G HN 0.533 nan 8.290 nan 0.000 0.501 175 K N -0.332 119.657 120.400 -0.685 0.000 2.687 175 K HA 0.567 4.887 4.320 -0.000 0.000 0.249 175 K C -0.683 175.653 176.600 -0.440 0.000 0.994 175 K CA -0.807 55.210 56.287 -0.450 0.000 0.913 175 K CB 0.563 32.913 32.500 -0.250 0.000 1.202 175 K HN 0.100 nan 8.250 nan 0.000 0.460 176 Y N 1.551 121.621 120.300 -0.382 0.000 2.359 176 Y HA 0.175 4.725 4.550 -0.000 0.000 0.330 176 Y C 0.228 176.021 175.900 -0.178 0.000 1.143 176 Y CA 0.023 57.987 58.100 -0.227 0.000 1.318 176 Y CB 0.933 39.257 38.460 -0.226 0.000 1.234 176 Y HN 0.500 nan 8.280 nan 0.000 0.522 177 D N 3.976 124.478 120.400 0.171 0.000 2.454 177 D HA 0.128 4.768 4.640 -0.000 0.000 0.225 177 D C 0.595 176.947 176.300 0.087 0.000 1.081 177 D CA -0.364 53.692 54.000 0.092 0.000 0.864 177 D CB 0.359 41.232 40.800 0.122 0.000 1.040 177 D HN 0.517 nan 8.370 nan 0.000 0.517 178 I N 0.862 121.386 120.570 -0.078 0.000 3.111 178 I HA 0.127 4.297 4.170 -0.000 0.000 0.272 178 I C 0.635 176.797 176.117 0.076 0.000 1.268 178 I CA 0.681 61.872 61.300 -0.181 0.000 1.467 178 I CB 0.022 37.843 38.000 -0.298 0.000 1.087 178 I HN 0.042 nan 8.210 nan 0.000 0.467 179 K N 1.891 122.352 120.400 0.102 0.000 3.016 179 K HA 0.243 4.563 4.320 -0.000 0.000 0.226 179 K C -0.585 176.117 176.600 0.171 0.000 1.245 179 K CA 0.037 56.399 56.287 0.125 0.000 1.174 179 K CB 0.045 32.590 32.500 0.075 0.000 1.572 179 K HN 0.189 nan 8.250 nan 0.000 0.462 180 D N 1.073 121.628 120.400 0.260 0.000 3.595 180 D HA -0.006 4.634 4.640 -0.000 0.000 0.253 180 D C -0.886 175.616 176.300 0.336 0.000 1.395 180 D CA -0.240 53.944 54.000 0.308 0.000 0.820 180 D CB 0.597 41.601 40.800 0.340 0.000 1.431 180 D HN -0.113 nan 8.370 nan 0.000 0.690 181 V N 1.091 121.111 119.914 0.177 0.000 2.397 181 V HA 0.432 4.552 4.120 -0.000 0.000 0.262 181 V C 1.753 177.713 176.094 -0.222 0.000 1.047 181 V CA 0.007 62.303 62.300 -0.006 0.000 1.003 181 V CB 0.856 32.712 31.823 0.054 0.000 1.037 181 V HN 0.442 nan 8.190 nan 0.000 0.480 182 G N 3.394 111.824 108.800 -0.617 0.000 3.353 182 G HA2 0.281 4.241 3.960 -0.000 0.000 0.247 182 G HA3 0.281 4.241 3.960 -0.000 0.000 0.247 182 G C 0.810 175.362 174.900 -0.580 0.000 1.025 182 G CA 0.502 44.697 45.100 -1.508 0.000 1.863 182 G HN 0.887 nan 8.290 nan 0.000 0.635 183 V N -3.618 116.163 119.914 -0.221 0.000 3.307 183 V HA 0.247 4.367 4.120 -0.000 0.000 0.244 183 V C 1.171 177.245 176.094 -0.034 0.000 1.196 183 V CA 0.543 62.833 62.300 -0.017 0.000 1.132 183 V CB 0.456 32.340 31.823 0.102 0.000 0.875 183 V HN 0.125 nan 8.190 nan 0.000 0.468 184 D N 2.708 123.081 120.400 -0.046 0.000 2.538 184 D HA 0.186 4.826 4.640 -0.000 0.000 0.234 184 D C 0.096 176.394 176.300 -0.005 0.000 1.191 184 D CA 0.056 54.047 54.000 -0.014 0.000 0.828 184 D CB -0.588 40.212 40.800 -0.001 0.000 0.981 184 D HN 0.880 nan 8.370 nan 0.000 0.490 185 N N -1.745 116.947 118.700 -0.013 0.000 2.459 185 N HA 0.444 5.184 4.740 -0.000 0.000 0.288 185 N C 0.933 176.452 175.510 0.016 0.000 1.186 185 N CA -0.679 52.382 53.050 0.019 0.000 0.917 185 N CB 0.981 39.500 38.487 0.053 0.000 1.219 185 N HN -0.210 nan 8.380 nan 0.000 0.525 186 A N 0.254 123.092 122.820 0.029 0.000 2.024 186 A HA -0.021 4.298 4.320 -0.000 0.000 0.220 186 A C 1.957 179.558 177.584 0.028 0.000 1.164 186 A CA 1.813 53.867 52.037 0.028 0.000 0.643 186 A CB -1.646 17.372 19.000 0.030 0.000 0.806 186 A HN 0.821 nan 8.150 nan 0.000 0.451 187 G N -0.624 108.193 108.800 0.028 0.000 2.421 187 G HA2 0.018 3.978 3.960 -0.000 0.000 0.216 187 G HA3 0.018 3.978 3.960 -0.000 0.000 0.216 187 G C 1.629 176.507 174.900 -0.038 0.000 1.171 187 G CA 1.284 46.395 45.100 0.018 0.000 0.775 187 G HN 0.839 nan 8.290 nan 0.000 0.543 188 A N -0.336 122.444 122.820 -0.067 0.000 2.132 188 A HA 0.316 4.636 4.320 -0.000 0.000 0.213 188 A C 2.152 179.688 177.584 -0.080 0.000 1.154 188 A CA 1.694 53.653 52.037 -0.129 0.000 0.753 188 A CB -0.092 18.839 19.000 -0.115 0.000 0.826 188 A HN 0.308 nan 8.150 nan 0.000 0.469 189 K N 0.252 120.633 120.400 -0.032 0.000 1.991 189 K HA 0.127 4.447 4.320 -0.000 0.000 0.207 189 K C 2.057 178.658 176.600 0.001 0.000 1.045 189 K CA 1.426 57.706 56.287 -0.010 0.000 0.937 189 K CB -0.388 32.116 32.500 0.007 0.000 0.720 189 K HN 0.307 nan 8.250 nan 0.000 0.438 190 A N 0.092 122.933 122.820 0.034 0.000 2.066 190 A HA 0.030 4.350 4.320 -0.000 0.000 0.218 190 A C 2.172 179.819 177.584 0.105 0.000 1.157 190 A CA 1.606 53.703 52.037 0.101 0.000 0.670 190 A CB -1.025 18.058 19.000 0.138 0.000 0.804 190 A HN 0.445 nan 8.150 nan 0.000 0.453 191 G N 0.241 109.007 108.800 -0.056 0.000 2.484 191 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.215 191 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.215 191 G C 1.466 176.205 174.900 -0.268 0.000 1.219 191 G CA 1.155 46.030 45.100 -0.376 0.000 0.791 191 G HN 0.467 nan 8.290 nan 0.000 0.550 192 L N 0.831 121.961 121.223 -0.156 0.000 2.079 192 L HA -0.037 4.303 4.340 -0.000 0.000 0.210 192 L C 3.015 179.863 176.870 -0.035 0.000 1.081 192 L CA 2.460 57.247 54.840 -0.088 0.000 0.752 192 L CB -0.823 41.206 42.059 -0.051 0.000 0.896 192 L HN 0.247 nan 8.230 nan 0.000 0.433 193 T N -0.391 114.163 114.554 0.000 0.000 2.544 193 T HA -0.326 4.024 4.350 -0.000 0.000 0.264 193 T C 1.591 176.319 174.700 0.046 0.000 1.096 193 T CA 2.243 64.362 62.100 0.033 0.000 1.181 193 T CB -0.763 68.147 68.868 0.068 0.000 0.864 193 T HN 0.465 nan 8.240 nan 0.000 0.415 194 F N 1.654 121.569 119.950 -0.058 0.000 2.085 194 F HA -0.236 4.290 4.527 -0.000 0.000 0.299 194 F C 2.065 177.809 175.800 -0.093 0.000 1.096 194 F CA 1.541 59.512 58.000 -0.049 0.000 1.227 194 F CB -0.573 38.379 39.000 -0.081 0.000 0.983 194 F HN 0.104 nan 8.300 nan 0.000 0.482 195 L N 0.542 121.770 121.223 0.007 0.000 1.970 195 L HA -0.168 4.172 4.340 -0.000 0.000 0.212 195 L C 2.073 178.875 176.870 -0.113 0.000 1.071 195 L CA 2.091 56.894 54.840 -0.063 0.000 0.751 195 L CB -1.088 40.945 42.059 -0.043 0.000 0.889 195 L HN 0.068 nan 8.230 nan 0.000 0.432 196 V N 0.006 119.874 119.914 -0.077 0.000 3.383 196 V HA -0.148 3.972 4.120 -0.000 0.000 0.272 196 V C 1.935 177.986 176.094 -0.072 0.000 1.181 196 V CA 1.080 63.344 62.300 -0.061 0.000 1.171 196 V CB -1.268 30.533 31.823 -0.037 0.000 0.800 196 V HN 0.440 nan 8.190 nan 0.000 0.515 197 D N 1.614 121.942 120.400 -0.121 0.000 2.084 197 D HA -0.069 4.571 4.640 -0.000 0.000 0.199 197 D C 2.032 178.283 176.300 -0.083 0.000 0.981 197 D CA 1.439 55.368 54.000 -0.118 0.000 0.841 197 D CB -0.367 40.321 40.800 -0.187 0.000 0.997 197 D HN 0.510 nan 8.370 nan 0.000 0.454 198 L N -0.381 120.760 121.223 -0.137 0.000 2.551 198 L HA -0.016 4.324 4.340 -0.000 0.000 0.230 198 L C 2.035 178.927 176.870 0.038 0.000 1.163 198 L CA 0.750 55.605 54.840 0.025 0.000 0.826 198 L CB -0.636 41.385 42.059 -0.063 0.000 0.943 198 L HN -0.013 nan 8.230 nan 0.000 0.452 199 I N 0.928 121.483 120.570 -0.025 0.000 2.429 199 I HA -0.144 4.026 4.170 -0.000 0.000 0.247 199 I C 2.554 178.654 176.117 -0.028 0.000 1.099 199 I CA 1.163 62.445 61.300 -0.031 0.000 1.422 199 I CB -0.140 37.834 38.000 -0.044 0.000 1.112 199 I HN 0.325 nan 8.210 nan 0.000 0.430 200 K N 0.209 120.592 120.400 -0.028 0.000 2.379 200 K HA 0.088 4.408 4.320 -0.000 0.000 0.194 200 K C 1.023 177.607 176.600 -0.026 0.000 1.031 200 K CA 0.625 56.896 56.287 -0.027 0.000 1.037 200 K CB -0.237 32.249 32.500 -0.025 0.000 0.824 200 K HN 0.309 nan 8.250 nan 0.000 0.516 201 N N 1.310 120.005 118.700 -0.007 0.000 2.336 201 N HA 0.025 4.765 4.740 -0.000 0.000 0.189 201 N C -0.663 174.770 175.510 -0.128 0.000 1.113 201 N CA -0.090 52.960 53.050 -0.000 0.000 0.858 201 N CB 0.304 38.866 38.487 0.125 0.000 0.970 201 N HN 0.043 nan 8.380 nan 0.000 0.471 202 K N 0.182 120.517 120.400 -0.108 0.000 3.162 202 K HA -0.181 4.139 4.320 -0.000 0.000 0.268 202 K C -0.597 175.832 176.600 -0.285 0.000 1.062 202 K CA 0.676 56.865 56.287 -0.164 0.000 0.769 202 K CB -2.426 29.980 32.500 -0.156 0.000 1.274 202 K HN 0.566 nan 8.250 nan 0.000 0.478 203 H N -1.271 117.785 119.070 -0.025 0.000 2.586 203 H HA 0.422 4.978 4.556 -0.000 0.000 0.273 203 H C 0.446 175.771 175.328 -0.005 0.000 0.997 203 H CA 0.327 56.372 56.048 -0.004 0.000 1.177 203 H CB 0.568 30.334 29.762 0.006 0.000 1.471 203 H HN 0.231 nan 8.280 nan 0.000 0.538 204 M N 0.125 119.753 119.600 0.047 0.000 2.449 204 M HA 0.160 4.640 4.480 -0.000 0.000 0.291 204 M C -1.611 174.665 176.300 -0.040 0.000 1.148 204 M CA -0.558 54.738 55.300 -0.007 0.000 0.925 204 M CB 2.223 34.800 32.600 -0.038 0.000 1.767 204 M HN 0.036 nan 8.290 nan 0.000 0.503 205 N N 0.678 119.347 118.700 -0.051 0.000 2.524 205 N HA 0.607 5.347 4.740 -0.000 0.000 0.283 205 N C 0.604 176.078 175.510 -0.059 0.000 1.142 205 N CA 0.496 53.517 53.050 -0.048 0.000 0.984 205 N CB 1.664 40.128 38.487 -0.038 0.000 1.155 205 N HN 0.696 nan 8.380 nan 0.000 0.467 206 A N 1.719 124.512 122.820 -0.045 0.000 1.929 206 A HA -0.105 4.215 4.320 -0.000 0.000 0.216 206 A C 0.802 178.367 177.584 -0.033 0.000 1.176 206 A CA 1.316 53.329 52.037 -0.040 0.000 0.628 206 A CB -0.193 18.790 19.000 -0.028 0.000 0.816 206 A HN 0.866 nan 8.150 nan 0.000 0.444 207 D N 0.119 120.503 120.400 -0.025 0.000 2.434 207 D HA 0.042 4.682 4.640 -0.000 0.000 0.232 207 D C -0.480 175.810 176.300 -0.016 0.000 1.166 207 D CA 0.102 54.094 54.000 -0.013 0.000 0.830 207 D CB -0.741 40.055 40.800 -0.006 0.000 0.960 207 D HN 0.119 nan 8.370 nan 0.000 0.497 208 T N 2.851 117.383 114.554 -0.038 0.000 2.750 208 T HA 0.144 4.494 4.350 -0.000 0.000 0.286 208 T C 0.240 174.923 174.700 -0.030 0.000 0.911 208 T CA -0.249 61.822 62.100 -0.049 0.000 1.130 208 T CB 0.780 69.590 68.868 -0.097 0.000 0.873 208 T HN 0.331 nan 8.240 nan 0.000 0.536 209 D N 2.240 122.641 120.400 0.002 0.000 2.592 209 D HA 0.101 4.741 4.640 -0.000 0.000 0.259 209 D C 1.251 177.588 176.300 0.062 0.000 1.144 209 D CA -1.011 53.024 54.000 0.059 0.000 1.080 209 D CB 0.379 41.243 40.800 0.106 0.000 1.225 209 D HN 0.401 nan 8.370 nan 0.000 0.619 210 Y N -0.064 120.214 120.300 -0.037 0.000 2.242 210 Y HA -0.084 4.466 4.550 -0.000 0.000 0.291 210 Y C 2.114 178.011 175.900 -0.005 0.000 1.137 210 Y CA 2.036 60.102 58.100 -0.056 0.000 1.181 210 Y CB -0.969 37.495 38.460 0.007 0.000 0.989 210 Y HN 0.302 nan 8.280 nan 0.000 0.527 211 S N 1.198 116.595 115.700 -0.505 0.000 2.325 211 S HA -0.096 4.374 4.470 -0.000 0.000 0.214 211 S C 1.980 176.482 174.600 -0.164 0.000 1.031 211 S CA 0.913 58.865 58.200 -0.413 0.000 0.972 211 S CB -0.989 61.944 63.200 -0.446 0.000 0.908 211 S HN 0.364 nan 8.310 nan 0.000 0.453 212 I N 3.369 123.873 120.570 -0.110 0.000 2.143 212 I HA -0.288 3.882 4.170 -0.000 0.000 0.245 212 I C 2.945 179.044 176.117 -0.030 0.000 1.068 212 I CA 1.773 63.041 61.300 -0.053 0.000 1.326 212 I CB -1.879 36.100 38.000 -0.035 0.000 1.028 212 I HN 0.452 nan 8.210 nan 0.000 0.412 213 A N 0.158 122.961 122.820 -0.028 0.000 1.824 213 A HA -0.256 4.064 4.320 -0.000 0.000 0.215 213 A C 2.297 179.899 177.584 0.029 0.000 1.209 213 A CA 1.772 53.810 52.037 0.002 0.000 0.614 213 A CB -1.046 17.949 19.000 -0.009 0.000 0.852 213 A HN 0.498 nan 8.150 nan 0.000 0.447 214 E N -0.233 119.976 120.200 0.014 0.000 2.170 214 E HA -0.358 3.992 4.350 -0.000 0.000 0.229 214 E C 2.123 178.771 176.600 0.081 0.000 1.074 214 E CA 2.132 58.560 56.400 0.047 0.000 0.930 214 E CB -0.444 29.268 29.700 0.020 0.000 0.806 214 E HN 0.517 nan 8.360 nan 0.000 0.478 215 A N 0.956 123.793 122.820 0.029 0.000 1.927 215 A HA -0.211 4.109 4.320 -0.000 0.000 0.220 215 A C 2.392 180.004 177.584 0.047 0.000 1.185 215 A CA 2.675 54.729 52.037 0.028 0.000 0.639 215 A CB -0.921 18.075 19.000 -0.007 0.000 0.820 215 A HN 0.515 nan 8.150 nan 0.000 0.451 216 A N -2.015 120.838 122.820 0.056 0.000 2.172 216 A HA 0.065 4.385 4.320 -0.000 0.000 0.216 216 A C 1.814 179.456 177.584 0.096 0.000 1.154 216 A CA 1.241 53.311 52.037 0.056 0.000 0.701 216 A CB -0.667 18.363 19.000 0.049 0.000 0.789 216 A HN 0.700 nan 8.150 nan 0.000 0.465 217 F N 1.522 121.470 119.950 -0.004 0.000 2.407 217 F HA 0.004 4.530 4.527 -0.001 0.000 0.299 217 F C 0.442 176.234 175.800 -0.015 0.000 1.097 217 F CA 1.100 59.099 58.000 -0.002 0.000 1.422 217 F CB -0.120 38.877 39.000 -0.005 0.000 1.067 217 F HN 0.512 nan 8.300 nan 0.000 0.539 218 N N -1.436 117.193 118.700 -0.119 0.000 2.824 218 N HA 0.282 5.022 4.740 -0.000 0.000 0.224 218 N C -0.068 175.390 175.510 -0.087 0.000 1.418 218 N CA -0.628 52.310 53.050 -0.188 0.000 0.743 218 N CB 1.060 39.481 38.487 -0.110 0.000 1.395 218 N HN -0.077 nan 8.380 nan 0.000 0.548 219 K N 0.697 121.047 120.400 -0.085 0.000 6.935 219 K HA -0.269 4.051 4.320 -0.000 0.000 0.336 219 K C 1.107 177.607 176.600 -0.167 0.000 0.625 219 K CA 3.078 59.304 56.287 -0.101 0.000 1.145 219 K CB -1.645 30.818 32.500 -0.062 0.000 0.792 219 K HN 1.183 nan 8.250 nan 0.000 0.936 220 G N -0.110 108.538 108.800 -0.253 0.000 2.144 220 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.218 220 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.218 220 G C 0.512 175.337 174.900 -0.126 0.000 0.988 220 G CA 1.039 45.971 45.100 -0.279 0.000 0.659 220 G HN 0.496 nan 8.290 nan 0.000 0.522 221 E N -0.466 119.689 120.200 -0.075 0.000 2.150 221 E HA 0.025 4.375 4.350 -0.000 0.000 0.193 221 E C 1.093 177.702 176.600 0.015 0.000 0.985 221 E CA 1.301 57.687 56.400 -0.023 0.000 0.814 221 E CB 0.119 29.812 29.700 -0.012 0.000 0.752 221 E HN 0.382 nan 8.360 nan 0.000 0.466 222 T N -1.592 112.991 114.554 0.048 0.000 2.855 222 T HA 0.490 4.840 4.350 -0.000 0.000 0.281 222 T C 0.396 175.195 174.700 0.165 0.000 1.007 222 T CA -0.005 62.163 62.100 0.113 0.000 1.009 222 T CB 1.685 70.643 68.868 0.150 0.000 0.983 222 T HN 0.092 nan 8.240 nan 0.000 0.455 223 A N 4.518 127.443 122.820 0.175 0.000 2.021 223 A HA 0.418 4.738 4.320 -0.000 0.000 0.216 223 A C 0.749 178.552 177.584 0.365 0.000 1.163 223 A CA 0.679 52.838 52.037 0.204 0.000 0.676 223 A CB -0.091 18.994 19.000 0.141 0.000 0.818 223 A HN 0.745 nan 8.150 nan 0.000 0.453 224 M N -1.359 118.437 119.600 0.326 0.000 2.484 224 M HA 0.424 4.904 4.480 -0.000 0.000 0.289 224 M C -0.811 175.579 176.300 0.151 0.000 1.206 224 M CA -0.197 55.256 55.300 0.255 0.000 0.892 224 M CB 2.525 35.208 32.600 0.138 0.000 1.712 224 M HN 0.027 nan 8.290 nan 0.000 0.462 225 T N 1.516 116.014 114.554 -0.093 0.000 2.906 225 T HA 0.782 5.132 4.350 -0.000 0.000 0.295 225 T C -1.565 173.077 174.700 -0.097 0.000 1.075 225 T CA -0.506 61.555 62.100 -0.064 0.000 1.005 225 T CB 1.243 70.006 68.868 -0.176 0.000 1.136 225 T HN 0.481 nan 8.240 nan 0.000 0.498 226 I N 4.896 125.449 120.570 -0.029 0.000 2.330 226 I HA 0.525 4.695 4.170 -0.000 0.000 0.289 226 I C 0.236 176.351 176.117 -0.004 0.000 1.001 226 I CA -0.271 60.963 61.300 -0.110 0.000 1.193 226 I CB 1.124 38.927 38.000 -0.328 0.000 1.345 226 I HN 0.445 nan 8.210 nan 0.000 0.461 227 N N 3.324 122.010 118.700 -0.024 0.000 2.825 227 N HA 0.604 5.344 4.740 -0.000 0.000 0.253 227 N C -0.691 174.662 175.510 -0.262 0.000 1.426 227 N CA -0.459 52.595 53.050 0.006 0.000 0.851 227 N CB 2.421 40.884 38.487 -0.040 0.000 1.470 227 N HN 0.556 nan 8.380 nan 0.000 0.517 228 G N -0.090 108.218 108.800 -0.821 0.000 2.531 228 G HA2 0.413 4.373 3.960 -0.000 0.000 0.313 228 G HA3 0.413 4.373 3.960 -0.000 0.000 0.313 228 G C -1.714 172.229 174.900 -1.596 0.000 1.238 228 G CA -0.987 43.188 45.100 -1.542 0.000 0.994 228 G HN 0.408 nan 8.290 nan 0.000 0.493 229 P HA -0.101 nan 4.420 nan 0.000 0.220 229 P C 1.240 177.733 177.300 -1.345 0.000 1.148 229 P CA 1.176 63.212 63.100 -1.773 0.000 0.803 229 P CB -0.071 30.884 31.700 -1.241 0.000 0.782 230 W N -0.001 121.019 121.300 -0.467 0.000 2.747 230 W HA 0.301 4.961 4.660 0.001 0.000 0.244 230 W C 1.533 177.966 176.519 -0.144 0.000 1.270 230 W CA 0.582 57.781 57.345 -0.243 0.000 1.333 230 W CB -1.635 27.758 29.460 -0.111 0.000 1.139 230 W HN -0.058 nan 8.180 nan 0.000 0.662 231 A N -0.435 122.172 122.820 -0.356 0.000 2.063 231 A HA 0.120 4.440 4.320 -0.000 0.000 0.211 231 A C 1.609 179.235 177.584 0.070 0.000 1.177 231 A CA 0.477 52.490 52.037 -0.040 0.000 0.759 231 A CB -1.080 17.865 19.000 -0.092 0.000 0.857 231 A HN 0.297 nan 8.150 nan 0.000 0.468 232 W N 1.095 122.348 121.300 -0.079 0.000 2.290 232 W HA -0.201 4.460 4.660 0.002 0.000 0.323 232 W C 2.519 179.012 176.519 -0.042 0.000 1.260 232 W CA 1.201 58.498 57.345 -0.081 0.000 1.266 232 W CB -1.679 27.797 29.460 0.028 0.000 1.149 232 W HN 0.319 nan 8.180 nan 0.000 0.482 233 S N 0.158 116.002 115.700 0.241 0.000 2.402 233 S HA -0.206 4.264 4.470 -0.000 0.000 0.233 233 S C 1.573 176.239 174.600 0.108 0.000 1.030 233 S CA 1.548 59.846 58.200 0.165 0.000 1.003 233 S CB -0.515 62.768 63.200 0.137 0.000 0.813 233 S HN 0.365 nan 8.310 nan 0.000 0.477 234 N N 0.915 119.671 118.700 0.094 0.000 2.142 234 N HA -0.008 4.732 4.740 -0.000 0.000 0.186 234 N C 1.704 177.239 175.510 0.040 0.000 1.023 234 N CA 1.280 54.370 53.050 0.067 0.000 0.852 234 N CB -0.268 38.263 38.487 0.073 0.000 0.998 234 N HN 0.402 nan 8.380 nan 0.000 0.424 235 I N 1.650 122.224 120.570 0.007 0.000 2.252 235 I HA -0.194 3.976 4.170 -0.000 0.000 0.245 235 I C 1.532 177.628 176.117 -0.035 0.000 1.102 235 I CA 1.013 62.271 61.300 -0.070 0.000 1.385 235 I CB -0.312 37.505 38.000 -0.305 0.000 1.064 235 I HN -0.092 nan 8.210 nan 0.000 0.414 236 D N 0.752 121.170 120.400 0.031 0.000 2.158 236 D HA -0.168 4.472 4.640 -0.000 0.000 0.197 236 D C 2.206 178.555 176.300 0.081 0.000 0.995 236 D CA 1.774 55.849 54.000 0.124 0.000 0.846 236 D CB -0.486 40.407 40.800 0.155 0.000 0.941 236 D HN 0.328 nan 8.370 nan 0.000 0.456 237 T N -0.408 114.181 114.554 0.058 0.000 2.904 237 T HA -0.099 4.251 4.350 -0.000 0.000 0.267 237 T C 1.952 176.668 174.700 0.027 0.000 1.059 237 T CA 1.261 63.387 62.100 0.043 0.000 1.137 237 T CB -0.246 68.646 68.868 0.040 0.000 0.879 237 T HN 0.237 nan 8.240 nan 0.000 0.467 238 S N 0.614 116.324 115.700 0.017 0.000 2.603 238 S HA 0.053 4.523 4.470 -0.000 0.000 0.229 238 S C 1.243 175.840 174.600 -0.004 0.000 0.972 238 S CA 0.642 58.840 58.200 -0.003 0.000 0.935 238 S CB -0.242 62.943 63.200 -0.024 0.000 0.769 238 S HN 0.339 nan 8.310 nan 0.000 0.536 239 K N -0.478 119.934 120.400 0.020 0.000 6.035 239 K HA -0.191 4.129 4.320 -0.000 0.000 0.451 239 K C 0.095 176.713 176.600 0.030 0.000 0.399 239 K CA 1.344 57.646 56.287 0.025 0.000 1.899 239 K CB -2.584 29.919 32.500 0.006 0.000 0.814 239 K HN 0.393 nan 8.250 nan 0.000 0.694 240 V N 2.301 122.207 119.914 -0.013 0.000 3.225 240 V HA -0.236 3.884 4.120 -0.000 0.000 0.278 240 V C 0.499 176.615 176.094 0.035 0.000 1.376 240 V CA 1.000 63.268 62.300 -0.053 0.000 1.406 240 V CB -0.625 31.098 31.823 -0.166 0.000 0.788 240 V HN 0.349 nan 8.190 nan 0.000 0.403 241 N N 4.970 123.668 118.700 -0.004 0.000 2.429 241 N HA 0.294 5.034 4.740 -0.000 0.000 0.271 241 N C -0.681 174.841 175.510 0.021 0.000 1.272 241 N CA 0.067 53.116 53.050 -0.003 0.000 0.921 241 N CB 0.150 38.608 38.487 -0.048 0.000 1.128 241 N HN 0.663 nan 8.380 nan 0.000 0.481 242 Y N 0.634 120.841 120.300 -0.155 0.000 2.553 242 Y HA 0.835 5.385 4.550 0.001 0.000 0.347 242 Y C -0.046 175.631 175.900 -0.373 0.000 1.019 242 Y CA -1.321 56.650 58.100 -0.214 0.000 1.032 242 Y CB 0.902 39.360 38.460 -0.004 0.000 1.284 242 Y HN 0.346 nan 8.280 nan 0.000 0.466 243 G N 0.954 109.328 108.800 -0.711 0.000 2.730 243 G HA2 0.677 4.637 3.960 -0.000 0.000 0.289 243 G HA3 0.677 4.637 3.960 -0.000 0.000 0.289 243 G C -2.124 172.536 174.900 -0.401 0.000 1.341 243 G CA -1.238 43.441 45.100 -0.702 0.000 0.932 243 G HN 0.726 nan 8.290 nan 0.000 0.481 244 V N -0.597 119.274 119.914 -0.073 0.000 2.789 244 V HA 0.831 4.951 4.120 -0.000 0.000 0.311 244 V C -0.100 176.087 176.094 0.155 0.000 1.073 244 V CA -0.477 61.878 62.300 0.092 0.000 0.921 244 V CB 2.012 33.805 31.823 -0.050 0.000 1.009 244 V HN 1.014 nan 8.190 nan 0.000 0.426 245 T N 1.661 116.293 114.554 0.130 0.000 2.816 245 T HA 0.461 4.811 4.350 -0.000 0.000 0.299 245 T C -0.994 173.688 174.700 -0.029 0.000 1.230 245 T CA -0.244 61.870 62.100 0.023 0.000 1.007 245 T CB 1.878 70.712 68.868 -0.057 0.000 1.289 245 T HN 0.879 nan 8.240 nan 0.000 0.508 246 V N 4.321 124.201 119.914 -0.057 0.000 2.644 246 V HA 0.246 4.366 4.120 -0.000 0.000 0.305 246 V C 0.184 176.214 176.094 -0.107 0.000 1.053 246 V CA 0.309 62.565 62.300 -0.073 0.000 1.186 246 V CB -0.533 31.244 31.823 -0.077 0.000 0.895 246 V HN 0.752 nan 8.190 nan 0.000 0.490 247 L N 9.209 130.375 121.223 -0.094 0.000 2.485 247 L HA 0.259 4.599 4.340 -0.000 0.000 0.275 247 L C -1.689 175.077 176.870 -0.173 0.000 1.207 247 L CA -1.338 53.422 54.840 -0.133 0.000 0.855 247 L CB 0.181 42.215 42.059 -0.042 0.000 1.114 247 L HN 0.577 nan 8.230 nan 0.000 0.485 248 P HA -0.036 nan 4.420 nan 0.000 0.257 248 P C -0.224 177.004 177.300 -0.120 0.000 1.189 248 P CA -0.204 62.631 63.100 -0.443 0.000 0.780 248 P CB -0.243 30.818 31.700 -1.066 0.000 0.772 249 T N 1.719 116.260 114.554 -0.023 0.000 2.946 249 T HA 0.190 4.540 4.350 -0.000 0.000 0.311 249 T C -0.305 174.535 174.700 0.233 0.000 1.063 249 T CA -0.231 61.919 62.100 0.084 0.000 1.139 249 T CB 0.054 68.920 68.868 -0.003 0.000 0.994 249 T HN 0.246 nan 8.240 nan 0.000 0.547 250 F N 2.081 122.072 119.950 0.068 0.000 2.520 250 F HA 0.489 5.016 4.527 -0.000 0.000 0.322 250 F C 0.819 176.554 175.800 -0.108 0.000 1.103 250 F CA -1.340 56.636 58.000 -0.039 0.000 0.926 250 F CB 1.474 40.342 39.000 -0.219 0.000 1.154 250 F HN 0.867 nan 8.300 nan 0.000 0.453 251 K N 4.170 123.922 120.400 -1.080 0.000 3.020 251 K HA -0.245 4.075 4.320 -0.000 0.000 0.266 251 K C 0.959 177.357 176.600 -0.337 0.000 1.067 251 K CA 0.986 56.817 56.287 -0.759 0.000 0.780 251 K CB -1.553 30.436 32.500 -0.852 0.000 1.220 251 K HN 1.386 nan 8.250 nan 0.000 0.483 252 G N -0.455 108.211 108.800 -0.224 0.000 2.299 252 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.237 252 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.237 252 G C -0.165 174.685 174.900 -0.082 0.000 1.027 252 G CA 0.471 45.496 45.100 -0.123 0.000 0.619 252 G HN 0.366 nan 8.290 nan 0.000 0.513 253 Q N 2.029 121.779 119.800 -0.083 0.000 2.261 253 Q HA 0.482 4.822 4.340 -0.000 0.000 0.252 253 Q C -2.605 173.397 176.000 0.003 0.000 0.915 253 Q CA -2.222 53.556 55.803 -0.040 0.000 0.915 253 Q CB 1.580 30.294 28.738 -0.039 0.000 1.204 253 Q HN 0.353 nan 8.270 nan 0.000 0.421 254 P HA -0.030 nan 4.420 nan 0.000 0.268 254 P C -0.397 176.910 177.300 0.013 0.000 1.208 254 P CA 0.121 63.220 63.100 -0.001 0.000 0.777 254 P CB 0.548 32.227 31.700 -0.035 0.000 0.875 255 S N 1.509 117.232 115.700 0.038 0.000 2.585 255 S HA 0.158 4.628 4.470 -0.000 0.000 0.273 255 S C 0.352 174.918 174.600 -0.057 0.000 1.339 255 S CA -0.133 58.073 58.200 0.010 0.000 1.028 255 S CB 0.041 63.303 63.200 0.103 0.000 0.906 255 S HN 0.271 nan 8.310 nan 0.000 0.528 256 K N 3.126 123.447 120.400 -0.130 0.000 2.423 256 K HA 0.359 4.679 4.320 -0.000 0.000 0.234 256 K C -2.653 173.880 176.600 -0.111 0.000 1.051 256 K CA -1.940 54.275 56.287 -0.120 0.000 1.021 256 K CB 0.961 33.382 32.500 -0.132 0.000 1.474 256 K HN 0.310 nan 8.250 nan 0.000 0.474 257 P HA 0.218 nan 4.420 nan 0.000 0.286 257 P C -0.602 176.799 177.300 0.168 0.000 1.261 257 P CA -0.619 62.511 63.100 0.050 0.000 0.821 257 P CB 0.674 32.396 31.700 0.036 0.000 1.013 258 F N 0.858 121.043 119.950 0.391 0.000 2.506 258 F HA 0.109 4.636 4.527 -0.000 0.000 0.351 258 F C 0.876 176.885 175.800 0.349 0.000 1.136 258 F CA 0.275 58.517 58.000 0.404 0.000 1.298 258 F CB 0.259 39.566 39.000 0.511 0.000 1.145 258 F HN -0.021 nan 8.300 nan 0.000 0.593 259 V N 2.152 122.385 119.914 0.531 0.000 2.417 259 V HA 0.597 4.717 4.120 -0.000 0.000 0.291 259 V C 0.238 176.532 176.094 0.334 0.000 1.024 259 V CA -0.779 61.734 62.300 0.355 0.000 0.861 259 V CB 1.454 33.443 31.823 0.276 0.000 0.985 259 V HN 0.868 nan 8.190 nan 0.000 0.436 260 G N 4.034 113.018 108.800 0.306 0.000 2.522 260 G HA2 0.540 4.500 3.960 -0.000 0.000 0.318 260 G HA3 0.540 4.500 3.960 -0.000 0.000 0.318 260 G C -0.817 174.204 174.900 0.202 0.000 1.192 260 G CA -0.311 44.972 45.100 0.305 0.000 0.988 260 G HN 0.520 nan 8.290 nan 0.000 0.480 261 V N 4.184 124.242 119.914 0.240 0.000 2.364 261 V HA 0.202 4.322 4.120 -0.000 0.000 0.272 261 V C 0.439 176.556 176.094 0.037 0.000 1.036 261 V CA -0.784 61.541 62.300 0.042 0.000 0.880 261 V CB 1.269 33.005 31.823 -0.146 0.000 0.991 261 V HN 0.690 nan 8.190 nan 0.000 0.460 262 L N 5.941 127.171 121.223 0.012 0.000 2.534 262 L HA 0.238 4.578 4.340 -0.000 0.000 0.271 262 L C 0.500 177.380 176.870 0.017 0.000 1.178 262 L CA 1.369 56.226 54.840 0.028 0.000 0.907 262 L CB 0.573 42.684 42.059 0.087 0.000 1.164 262 L HN 0.752 nan 8.230 nan 0.000 0.482 263 S N 2.946 118.634 115.700 -0.020 0.000 2.726 263 S HA 0.910 5.380 4.470 -0.000 0.000 0.308 263 S C -0.755 173.837 174.600 -0.013 0.000 1.115 263 S CA -0.268 57.869 58.200 -0.104 0.000 0.965 263 S CB 1.880 64.811 63.200 -0.449 0.000 1.145 263 S HN 0.803 nan 8.310 nan 0.000 0.532 264 A N 1.083 123.863 122.820 -0.067 0.000 2.745 264 A HA 0.665 4.985 4.320 -0.000 0.000 0.301 264 A C 0.039 177.693 177.584 0.116 0.000 1.188 264 A CA -0.523 51.343 52.037 -0.285 0.000 0.746 264 A CB 0.152 18.586 19.000 -0.944 0.000 1.207 264 A HN 0.851 nan 8.150 nan 0.000 0.432 265 G N 1.109 110.130 108.800 0.368 0.000 2.444 265 G HA2 0.544 4.504 3.960 -0.000 0.000 0.268 265 G HA3 0.544 4.504 3.960 -0.000 0.000 0.268 265 G C -0.228 174.759 174.900 0.145 0.000 1.203 265 G CA -0.494 44.806 45.100 0.334 0.000 0.835 265 G HN 0.664 nan 8.290 nan 0.000 0.543 266 I N 1.834 122.502 120.570 0.162 0.000 2.331 266 I HA 0.093 4.263 4.170 -0.000 0.000 0.292 266 I C 0.241 176.399 176.117 0.069 0.000 0.998 266 I CA -0.957 60.409 61.300 0.109 0.000 1.267 266 I CB 1.357 39.442 38.000 0.141 0.000 1.386 266 I HN 0.358 nan 8.210 nan 0.000 0.476 267 N N 4.419 123.135 118.700 0.027 0.000 2.412 267 N HA 0.017 4.757 4.740 -0.000 0.000 0.254 267 N C 0.832 176.325 175.510 -0.028 0.000 1.232 267 N CA 0.369 53.407 53.050 -0.019 0.000 0.880 267 N CB 1.501 39.917 38.487 -0.118 0.000 1.076 267 N HN 0.779 nan 8.380 nan 0.000 0.458 268 A N 3.767 126.565 122.820 -0.036 0.000 2.019 268 A HA -0.035 4.285 4.320 -0.000 0.000 0.219 268 A C 1.935 179.487 177.584 -0.055 0.000 1.164 268 A CA 1.776 53.794 52.037 -0.032 0.000 0.644 268 A CB -0.590 18.393 19.000 -0.029 0.000 0.805 268 A HN 0.766 nan 8.150 nan 0.000 0.449 269 A N -0.485 122.278 122.820 -0.095 0.000 2.072 269 A HA 0.467 4.787 4.320 -0.000 0.000 0.216 269 A C 1.584 179.114 177.584 -0.090 0.000 1.156 269 A CA 0.960 52.935 52.037 -0.104 0.000 0.701 269 A CB -1.105 17.804 19.000 -0.153 0.000 0.816 269 A HN 0.902 nan 8.150 nan 0.000 0.458 270 S N 1.024 116.672 115.700 -0.087 0.000 2.596 270 S HA 0.338 4.808 4.470 -0.000 0.000 0.298 270 S C -1.003 173.574 174.600 -0.038 0.000 1.255 270 S CA -0.617 57.544 58.200 -0.066 0.000 1.083 270 S CB -0.136 63.034 63.200 -0.050 0.000 0.837 270 S HN 0.183 nan 8.310 nan 0.000 0.499 271 P HA 0.073 nan 4.420 nan 0.000 0.240 271 P C 0.075 177.371 177.300 -0.005 0.000 1.190 271 P CA 0.259 63.347 63.100 -0.019 0.000 0.781 271 P CB 0.266 31.952 31.700 -0.023 0.000 0.931 272 N N 0.046 118.743 118.700 -0.004 0.000 2.295 272 N HA 0.085 4.825 4.740 -0.000 0.000 0.221 272 N C 0.993 176.519 175.510 0.027 0.000 1.129 272 N CA -0.040 53.018 53.050 0.013 0.000 0.836 272 N CB 0.156 38.648 38.487 0.009 0.000 1.040 272 N HN 0.234 nan 8.380 nan 0.000 0.494 273 K N 1.304 121.720 120.400 0.026 0.000 2.077 273 K HA -0.231 4.089 4.320 -0.000 0.000 0.213 273 K C 1.386 178.020 176.600 0.057 0.000 1.051 273 K CA 1.545 57.858 56.287 0.043 0.000 0.929 273 K CB 0.084 32.609 32.500 0.042 0.000 0.715 273 K HN 0.146 nan 8.250 nan 0.000 0.451 274 E N 0.954 121.187 120.200 0.055 0.000 2.021 274 E HA -0.180 4.170 4.350 -0.000 0.000 0.200 274 E C 2.021 178.675 176.600 0.090 0.000 1.015 274 E CA 1.421 57.860 56.400 0.065 0.000 0.824 274 E CB -0.292 29.444 29.700 0.059 0.000 0.762 274 E HN 0.196 nan 8.360 nan 0.000 0.454 275 L N 0.213 121.500 121.223 0.106 0.000 2.013 275 L HA -0.290 4.050 4.340 -0.000 0.000 0.212 275 L C 2.484 179.423 176.870 0.115 0.000 1.073 275 L CA 1.329 56.273 54.840 0.174 0.000 0.753 275 L CB -0.809 41.350 42.059 0.166 0.000 0.890 275 L HN 0.180 nan 8.230 nan 0.000 0.432 276 A N 0.904 123.758 122.820 0.056 0.000 1.851 276 A HA -0.295 4.025 4.320 -0.000 0.000 0.216 276 A C 2.314 179.906 177.584 0.013 0.000 1.195 276 A CA 2.225 54.289 52.037 0.046 0.000 0.622 276 A CB -0.621 18.409 19.000 0.049 0.000 0.831 276 A HN 0.418 nan 8.150 nan 0.000 0.444 277 K N -0.034 120.373 120.400 0.011 0.000 2.030 277 K HA -0.311 4.009 4.320 -0.000 0.000 0.222 277 K C 1.702 178.253 176.600 -0.082 0.000 1.056 277 K CA 2.513 58.776 56.287 -0.041 0.000 0.957 277 K CB -0.523 32.002 32.500 0.042 0.000 0.727 277 K HN 0.416 nan 8.250 nan 0.000 0.452 278 E N -0.372 119.857 120.200 0.049 0.000 2.049 278 E HA -0.165 4.185 4.350 -0.000 0.000 0.198 278 E C 1.758 178.481 176.600 0.205 0.000 1.007 278 E CA 1.686 58.180 56.400 0.157 0.000 0.809 278 E CB -0.477 29.422 29.700 0.332 0.000 0.749 278 E HN 0.433 nan 8.360 nan 0.000 0.450 279 F N 0.792 120.664 119.950 -0.131 0.000 2.063 279 F HA -0.231 4.296 4.527 -0.000 0.000 0.298 279 F C 1.759 177.477 175.800 -0.137 0.000 1.109 279 F CA 1.567 59.328 58.000 -0.399 0.000 1.212 279 F CB -0.451 38.074 39.000 -0.791 0.000 0.973 279 F HN -0.018 nan 8.300 nan 0.000 0.480 280 L N -0.387 120.605 121.223 -0.385 0.000 2.109 280 L HA -0.131 4.209 4.340 -0.000 0.000 0.207 280 L C 2.423 179.075 176.870 -0.364 0.000 1.086 280 L CA 1.487 56.017 54.840 -0.515 0.000 0.760 280 L CB -0.649 41.007 42.059 -0.671 0.000 0.910 280 L HN 0.148 nan 8.230 nan 0.000 0.437 281 E N -0.141 119.857 120.200 -0.337 0.000 2.060 281 E HA -0.074 4.276 4.350 -0.000 0.000 0.189 281 E C 1.667 178.180 176.600 -0.145 0.000 0.974 281 E CA 0.807 57.027 56.400 -0.300 0.000 0.808 281 E CB 0.044 29.418 29.700 -0.544 0.000 0.768 281 E HN 0.536 nan 8.360 nan 0.000 0.453 282 N N -0.820 117.805 118.700 -0.125 0.000 2.424 282 N HA -0.022 4.718 4.740 -0.000 0.000 0.178 282 N C 0.779 176.025 175.510 -0.440 0.000 1.060 282 N CA 0.735 53.637 53.050 -0.246 0.000 0.901 282 N CB 0.418 38.754 38.487 -0.251 0.000 0.979 282 N HN 0.175 nan 8.380 nan 0.000 0.451 283 Y N -0.409 119.852 120.300 -0.066 0.000 2.846 283 Y HA 0.136 4.686 4.550 -0.001 0.000 0.258 283 Y C 1.754 177.545 175.900 -0.181 0.000 1.077 283 Y CA -0.430 57.637 58.100 -0.054 0.000 1.270 283 Y CB -0.267 38.251 38.460 0.096 0.000 1.476 283 Y HN -0.144 nan 8.280 nan 0.000 0.460 284 L N 0.587 121.664 121.223 -0.243 0.000 1.993 284 L HA 0.018 4.358 4.340 -0.000 0.000 0.206 284 L C 1.383 178.180 176.870 -0.122 0.000 1.074 284 L CA 1.924 56.600 54.840 -0.274 0.000 0.746 284 L CB -0.884 40.891 42.059 -0.473 0.000 0.896 284 L HN 0.212 nan 8.230 nan 0.000 0.435 285 L N 0.745 121.918 121.223 -0.084 0.000 2.762 285 L HA 0.029 4.369 4.340 -0.000 0.000 0.250 285 L C 0.386 177.266 176.870 0.016 0.000 1.160 285 L CA 0.018 54.865 54.840 0.012 0.000 0.951 285 L CB -1.479 40.661 42.059 0.135 0.000 1.148 285 L HN 0.451 nan 8.230 nan 0.000 0.424 286 T N -5.114 109.416 114.554 -0.041 0.000 2.849 286 T HA 0.129 4.479 4.350 -0.000 0.000 0.284 286 T C 0.836 175.458 174.700 -0.131 0.000 1.004 286 T CA -0.882 61.182 62.100 -0.059 0.000 1.021 286 T CB 1.370 70.191 68.868 -0.078 0.000 1.013 286 T HN -0.004 nan 8.240 nan 0.000 0.527 287 D N 0.748 121.056 120.400 -0.154 0.000 2.088 287 D HA -0.125 4.515 4.640 -0.000 0.000 0.191 287 D C 1.960 177.883 176.300 -0.629 0.000 0.992 287 D CA 1.157 54.914 54.000 -0.404 0.000 0.831 287 D CB -0.308 40.406 40.800 -0.143 0.000 0.973 287 D HN 0.604 nan 8.370 nan 0.000 0.447 288 E N 0.533 120.544 120.200 -0.315 0.000 2.265 288 E HA -0.076 4.274 4.350 -0.000 0.000 0.196 288 E C 2.118 178.620 176.600 -0.164 0.000 0.996 288 E CA 0.792 57.062 56.400 -0.217 0.000 0.832 288 E CB -0.569 29.083 29.700 -0.080 0.000 0.756 288 E HN 0.404 nan 8.360 nan 0.000 0.491 289 G N 1.120 109.830 108.800 -0.149 0.000 2.484 289 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.215 289 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.215 289 G C 1.467 176.290 174.900 -0.127 0.000 1.219 289 G CA 0.400 45.443 45.100 -0.096 0.000 0.791 289 G HN 0.223 nan 8.290 nan 0.000 0.550 290 L N 0.917 122.018 121.223 -0.204 0.000 2.610 290 L HA 0.161 4.501 4.340 -0.000 0.000 0.232 290 L C 2.374 179.129 176.870 -0.192 0.000 1.149 290 L CA 1.104 55.856 54.840 -0.146 0.000 0.872 290 L CB 0.067 42.096 42.059 -0.050 0.000 0.992 290 L HN 0.454 nan 8.230 nan 0.000 0.447 291 E N 0.185 120.145 120.200 -0.400 0.000 2.216 291 E HA -0.102 4.248 4.350 -0.000 0.000 0.192 291 E C 2.135 178.725 176.600 -0.017 0.000 0.988 291 E CA 1.057 57.350 56.400 -0.177 0.000 0.834 291 E CB 0.112 29.676 29.700 -0.226 0.000 0.772 291 E HN 0.340 nan 8.360 nan 0.000 0.479 292 A N 0.131 122.926 122.820 -0.042 0.000 1.984 292 A HA 0.081 4.401 4.320 -0.000 0.000 0.214 292 A C 2.174 179.767 177.584 0.015 0.000 1.173 292 A CA 0.868 52.906 52.037 0.001 0.000 0.673 292 A CB -0.040 18.962 19.000 0.004 0.000 0.830 292 A HN 0.193 nan 8.150 nan 0.000 0.453 293 V N 0.128 120.047 119.914 0.009 0.000 2.725 293 V HA -0.120 4.000 4.120 -0.000 0.000 0.247 293 V C 2.153 178.277 176.094 0.050 0.000 1.058 293 V CA 1.804 64.115 62.300 0.018 0.000 1.080 293 V CB -1.150 30.675 31.823 0.003 0.000 0.713 293 V HN 0.642 nan 8.190 nan 0.000 0.465 294 N N 0.782 119.531 118.700 0.081 0.000 2.106 294 N HA -0.157 4.583 4.740 -0.000 0.000 0.188 294 N C 1.807 177.377 175.510 0.100 0.000 1.029 294 N CA 1.202 54.320 53.050 0.113 0.000 0.848 294 N CB -0.154 38.441 38.487 0.179 0.000 1.007 294 N HN 0.346 nan 8.380 nan 0.000 0.423 295 K N -0.240 120.216 120.400 0.094 0.000 2.442 295 K HA -0.127 4.193 4.320 -0.000 0.000 0.198 295 K C 0.771 177.412 176.600 0.068 0.000 1.044 295 K CA 0.773 57.110 56.287 0.083 0.000 0.948 295 K CB 0.052 32.598 32.500 0.077 0.000 0.762 295 K HN 0.316 nan 8.250 nan 0.000 0.472 296 D N 0.532 120.969 120.400 0.062 0.000 2.255 296 D HA 0.003 4.643 4.640 -0.000 0.000 0.224 296 D C -0.270 176.073 176.300 0.072 0.000 0.997 296 D CA 1.163 55.201 54.000 0.064 0.000 0.906 296 D CB 0.429 41.266 40.800 0.062 0.000 1.047 296 D HN -0.201 nan 8.370 nan 0.000 0.458 297 K N 0.258 120.701 120.400 0.071 0.000 2.502 297 K HA 0.454 4.774 4.320 -0.000 0.000 0.254 297 K C -2.596 174.048 176.600 0.073 0.000 0.947 297 K CA -2.239 54.090 56.287 0.069 0.000 0.834 297 K CB 2.110 34.643 32.500 0.056 0.000 1.112 297 K HN -0.064 nan 8.250 nan 0.000 0.427 298 P HA -0.051 nan 4.420 nan 0.000 0.264 298 P C -0.042 177.303 177.300 0.076 0.000 1.179 298 P CA 0.340 63.500 63.100 0.100 0.000 0.763 298 P CB 0.513 32.288 31.700 0.125 0.000 0.806 299 L N 1.283 122.559 121.223 0.089 0.000 2.664 299 L HA 0.266 4.606 4.340 -0.000 0.000 0.233 299 L C 1.492 178.400 176.870 0.062 0.000 1.113 299 L CA 0.417 55.302 54.840 0.075 0.000 0.896 299 L CB -0.523 41.594 42.059 0.096 0.000 1.163 299 L HN 0.715 nan 8.230 nan 0.000 0.497 300 G N 1.026 109.865 108.800 0.066 0.000 2.539 300 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.256 300 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.256 300 G C 0.151 175.119 174.900 0.113 0.000 1.233 300 G CA -0.259 44.884 45.100 0.072 0.000 0.936 300 G HN 0.456 nan 8.290 nan 0.000 0.571 301 A N -0.237 122.649 122.820 0.110 0.000 2.477 301 A HA 0.625 4.945 4.320 -0.000 0.000 0.246 301 A C 0.976 178.628 177.584 0.112 0.000 1.078 301 A CA 0.852 52.956 52.037 0.112 0.000 0.770 301 A CB 0.111 19.174 19.000 0.105 0.000 1.011 301 A HN 2.342 nan 8.150 nan 0.000 0.494 302 V N -0.418 119.576 119.914 0.132 0.000 2.966 302 V HA 0.766 4.886 4.120 -0.000 0.000 0.317 302 V C 1.070 177.246 176.094 0.137 0.000 1.070 302 V CA -0.014 62.362 62.300 0.127 0.000 1.008 302 V CB 1.061 32.981 31.823 0.161 0.000 1.070 302 V HN 1.292 nan 8.190 nan 0.000 0.457 303 A N 1.713 124.562 122.820 0.048 0.000 1.930 303 A HA 0.250 4.570 4.320 -0.000 0.000 0.215 303 A C 1.034 178.581 177.584 -0.061 0.000 1.176 303 A CA 0.632 52.649 52.037 -0.033 0.000 0.632 303 A CB -0.853 18.016 19.000 -0.218 0.000 0.819 303 A HN 0.871 nan 8.150 nan 0.000 0.445 304 L N 1.002 122.195 121.223 -0.051 0.000 2.530 304 L HA 0.121 4.461 4.340 -0.000 0.000 0.273 304 L C 1.379 178.145 176.870 -0.175 0.000 1.141 304 L CA 0.351 55.122 54.840 -0.116 0.000 0.905 304 L CB -0.343 41.718 42.059 0.003 0.000 1.202 304 L HN 0.341 nan 8.230 nan 0.000 0.473 305 K N 1.938 122.014 120.400 -0.540 0.000 2.034 305 K HA -0.291 4.029 4.320 -0.000 0.000 0.214 305 K C 2.240 178.745 176.600 -0.158 0.000 1.051 305 K CA 2.003 57.907 56.287 -0.639 0.000 0.931 305 K CB -0.050 32.057 32.500 -0.654 0.000 0.715 305 K HN 0.749 nan 8.250 nan 0.000 0.446 306 S N -0.366 115.274 115.700 -0.099 0.000 2.422 306 S HA -0.274 4.196 4.470 -0.000 0.000 0.248 306 S C 1.421 176.086 174.600 0.108 0.000 1.069 306 S CA 1.930 60.141 58.200 0.019 0.000 1.214 306 S CB -0.467 62.756 63.200 0.037 0.000 1.122 306 S HN 0.537 nan 8.310 nan 0.000 0.432 307 Y N 1.085 121.379 120.300 -0.010 0.000 2.746 307 Y HA 0.433 4.983 4.550 -0.001 0.000 0.312 307 Y C 1.366 177.299 175.900 0.055 0.000 1.117 307 Y CA 0.009 58.123 58.100 0.023 0.000 1.324 307 Y CB 0.115 38.587 38.460 0.021 0.000 1.173 307 Y HN 0.354 nan 8.280 nan 0.000 0.529 308 E N 0.030 120.257 120.200 0.046 0.000 2.201 308 E HA -0.025 4.325 4.350 -0.000 0.000 0.193 308 E C 1.504 178.096 176.600 -0.013 0.000 0.957 308 E CA 1.097 57.535 56.400 0.063 0.000 0.858 308 E CB 0.226 30.089 29.700 0.272 0.000 0.816 308 E HN 0.553 nan 8.360 nan 0.000 0.475 309 E N 0.543 120.744 120.200 0.002 0.000 2.204 309 E HA -0.170 4.180 4.350 -0.000 0.000 0.195 309 E C 1.775 178.329 176.600 -0.077 0.000 0.990 309 E CA 1.111 57.504 56.400 -0.011 0.000 0.821 309 E CB -0.007 29.703 29.700 0.017 0.000 0.750 309 E HN 0.338 nan 8.360 nan 0.000 0.477 310 E N 0.564 120.658 120.200 -0.178 0.000 2.107 310 E HA -0.114 4.236 4.350 -0.000 0.000 0.191 310 E C 1.818 178.273 176.600 -0.243 0.000 0.982 310 E CA 0.516 56.776 56.400 -0.233 0.000 0.809 310 E CB 0.142 29.623 29.700 -0.365 0.000 0.756 310 E HN 0.239 nan 8.360 nan 0.000 0.459 311 L N 0.149 121.192 121.223 -0.300 0.000 2.395 311 L HA 0.043 4.383 4.340 -0.000 0.000 0.218 311 L C 2.402 179.229 176.870 -0.071 0.000 1.130 311 L CA 0.485 55.221 54.840 -0.172 0.000 0.826 311 L CB -0.149 41.821 42.059 -0.148 0.000 0.941 311 L HN 0.140 nan 8.230 nan 0.000 0.451 312 A N 0.455 123.239 122.820 -0.061 0.000 2.070 312 A HA -0.195 4.125 4.320 -0.000 0.000 0.220 312 A C 2.233 179.798 177.584 -0.032 0.000 1.159 312 A CA 1.260 53.281 52.037 -0.026 0.000 0.656 312 A CB -0.288 18.705 19.000 -0.011 0.000 0.800 312 A HN 0.340 nan 8.150 nan 0.000 0.453 313 K N 0.188 120.562 120.400 -0.042 0.000 2.127 313 K HA -0.182 4.138 4.320 -0.000 0.000 0.208 313 K C 0.402 176.975 176.600 -0.045 0.000 1.047 313 K CA 1.096 57.359 56.287 -0.040 0.000 0.927 313 K CB -0.301 32.175 32.500 -0.040 0.000 0.716 313 K HN 0.463 nan 8.250 nan 0.000 0.450 314 D N 0.557 120.931 120.400 -0.044 0.000 2.363 314 D HA 0.015 4.655 4.640 -0.000 0.000 0.263 314 D C -1.876 174.383 176.300 -0.069 0.000 1.258 314 D CA -2.077 51.888 54.000 -0.058 0.000 0.907 314 D CB 1.214 41.995 40.800 -0.032 0.000 1.107 314 D HN -0.127 nan 8.370 nan 0.000 0.495 315 P HA -0.138 nan 4.420 nan 0.000 0.215 315 P C 1.126 178.361 177.300 -0.109 0.000 1.157 315 P CA 1.303 64.345 63.100 -0.096 0.000 0.868 315 P CB 0.187 31.814 31.700 -0.120 0.000 0.788 316 R N -1.204 119.171 120.500 -0.207 0.000 2.170 316 R HA -0.126 4.214 4.340 -0.000 0.000 0.242 316 R C 2.099 178.370 176.300 -0.049 0.000 1.145 316 R CA 1.093 57.013 56.100 -0.301 0.000 0.984 316 R CB -0.985 28.853 30.300 -0.771 0.000 0.869 316 R HN 0.221 nan 8.270 nan 0.000 0.455 317 I N 0.291 120.878 120.570 0.029 0.000 2.480 317 I HA -0.099 4.071 4.170 -0.000 0.000 0.251 317 I C 2.299 178.470 176.117 0.090 0.000 1.124 317 I CA 0.964 62.355 61.300 0.153 0.000 1.444 317 I CB -0.216 37.861 38.000 0.127 0.000 1.098 317 I HN 0.114 nan 8.210 nan 0.000 0.428 318 A N 0.164 123.002 122.820 0.030 0.000 1.930 318 A HA -0.105 4.215 4.320 -0.000 0.000 0.217 318 A C 2.480 180.067 177.584 0.004 0.000 1.175 318 A CA 1.681 53.723 52.037 0.008 0.000 0.627 318 A CB -0.996 17.997 19.000 -0.013 0.000 0.815 318 A HN 0.398 nan 8.150 nan 0.000 0.443 319 A N -0.733 122.095 122.820 0.014 0.000 1.902 319 A HA -0.076 4.244 4.320 -0.000 0.000 0.217 319 A C 2.300 179.904 177.584 0.034 0.000 1.181 319 A CA 2.268 54.313 52.037 0.014 0.000 0.623 319 A CB -1.334 17.679 19.000 0.021 0.000 0.818 319 A HN 0.433 nan 8.150 nan 0.000 0.443 320 T N -0.201 114.408 114.554 0.090 0.000 2.665 320 T HA -0.255 4.095 4.350 -0.000 0.000 0.268 320 T C 1.929 176.658 174.700 0.049 0.000 1.035 320 T CA 2.083 64.243 62.100 0.100 0.000 1.151 320 T CB -0.334 68.632 68.868 0.164 0.000 0.862 320 T HN 0.436 nan 8.240 nan 0.000 0.438 321 M N 1.482 121.102 119.600 0.034 0.000 2.059 321 M HA -0.035 4.445 4.480 -0.000 0.000 0.259 321 M C 2.198 178.447 176.300 -0.086 0.000 1.072 321 M CA 1.643 56.935 55.300 -0.014 0.000 1.117 321 M CB -0.763 31.815 32.600 -0.037 0.000 1.320 321 M HN 0.221 nan 8.290 nan 0.000 0.408 322 E N -0.265 119.884 120.200 -0.085 0.000 2.070 322 E HA -0.278 4.072 4.350 -0.000 0.000 0.197 322 E C 1.842 178.369 176.600 -0.122 0.000 1.004 322 E CA 1.642 57.974 56.400 -0.114 0.000 0.805 322 E CB -0.263 29.389 29.700 -0.080 0.000 0.744 322 E HN 0.588 nan 8.360 nan 0.000 0.451 323 N N 0.213 118.869 118.700 -0.074 0.000 2.094 323 N HA -0.187 4.553 4.740 -0.000 0.000 0.191 323 N C 1.597 177.056 175.510 -0.085 0.000 1.023 323 N CA 1.477 54.489 53.050 -0.062 0.000 0.857 323 N CB -0.307 38.168 38.487 -0.020 0.000 1.013 323 N HN 0.210 nan 8.380 nan 0.000 0.426 324 A N 0.600 123.371 122.820 -0.081 0.000 2.235 324 A HA -0.024 4.296 4.320 -0.000 0.000 0.208 324 A C 2.007 179.317 177.584 -0.457 0.000 1.172 324 A CA 0.572 52.553 52.037 -0.093 0.000 0.786 324 A CB -0.022 19.029 19.000 0.084 0.000 0.804 324 A HN 0.323 nan 8.150 nan 0.000 0.479 325 Q N -0.357 119.138 119.800 -0.508 0.000 2.200 325 Q HA 0.037 4.377 4.340 -0.000 0.000 0.197 325 Q C 1.191 176.936 176.000 -0.426 0.000 0.953 325 Q CA 0.733 56.096 55.803 -0.733 0.000 0.851 325 Q CB -0.078 28.346 28.738 -0.523 0.000 0.938 325 Q HN 0.572 nan 8.270 nan 0.000 0.488 326 K N 0.958 121.205 120.400 -0.255 0.000 2.555 326 K HA 0.029 4.349 4.320 -0.000 0.000 0.193 326 K C 0.891 177.414 176.600 -0.129 0.000 1.032 326 K CA 0.161 56.352 56.287 -0.161 0.000 1.004 326 K CB 0.061 32.495 32.500 -0.111 0.000 0.804 326 K HN 0.100 nan 8.250 nan 0.000 0.496 327 G N 1.242 109.949 108.800 -0.154 0.000 2.535 327 G HA2 0.060 4.020 3.960 -0.000 0.000 0.282 327 G HA3 0.060 4.020 3.960 -0.000 0.000 0.282 327 G C -0.982 173.900 174.900 -0.030 0.000 1.350 327 G CA -0.379 44.683 45.100 -0.063 0.000 1.039 327 G HN 0.154 nan 8.290 nan 0.000 0.509 328 E N -0.366 119.879 120.200 0.075 0.000 2.283 328 E HA 0.225 4.575 4.350 -0.000 0.000 0.258 328 E C -0.577 176.209 176.600 0.310 0.000 0.893 328 E CA -0.594 55.893 56.400 0.145 0.000 0.798 328 E CB 1.330 31.115 29.700 0.143 0.000 1.242 328 E HN 0.337 nan 8.360 nan 0.000 0.414 329 I N 4.561 125.278 120.570 0.246 0.000 2.742 329 I HA -0.084 4.086 4.170 -0.000 0.000 0.287 329 I C 1.004 177.379 176.117 0.430 0.000 1.186 329 I CA 0.323 61.777 61.300 0.258 0.000 1.417 329 I CB 0.301 38.342 38.000 0.069 0.000 1.377 329 I HN 0.636 nan 8.210 nan 0.000 0.556 330 M N 10.671 130.537 119.600 0.443 0.000 2.260 330 M HA 0.157 4.637 4.480 -0.000 0.000 0.348 330 M C -2.346 174.133 176.300 0.299 0.000 1.342 330 M CA -0.434 55.000 55.300 0.223 0.000 1.040 330 M CB 0.242 32.935 32.600 0.155 0.000 1.810 330 M HN 0.169 nan 8.290 nan 0.000 0.453 331 P HA 0.232 nan 4.420 nan 0.000 0.274 331 P C -0.869 176.397 177.300 -0.055 0.000 1.237 331 P CA -0.199 62.874 63.100 -0.045 0.000 0.793 331 P CB 0.560 31.994 31.700 -0.442 0.000 0.977 332 N N 1.117 119.827 118.700 0.018 0.000 2.171 332 N HA 0.056 4.796 4.740 -0.000 0.000 0.212 332 N C 0.633 176.161 175.510 0.031 0.000 1.184 332 N CA 0.029 53.117 53.050 0.063 0.000 0.888 332 N CB -0.033 38.598 38.487 0.239 0.000 1.038 332 N HN 0.290 nan 8.380 nan 0.000 0.517 333 I N -0.692 119.832 120.570 -0.077 0.000 3.269 333 I HA 0.258 4.428 4.170 -0.000 0.000 0.287 333 I C -1.421 174.645 176.117 -0.085 0.000 1.152 333 I CA -1.212 60.041 61.300 -0.079 0.000 1.263 333 I CB -0.732 37.104 38.000 -0.273 0.000 1.439 333 I HN -0.320 nan 8.210 nan 0.000 0.637 334 P HA -0.104 nan 4.420 nan 0.000 0.214 334 P C 1.557 178.823 177.300 -0.056 0.000 1.162 334 P CA 1.327 64.400 63.100 -0.046 0.000 0.879 334 P CB -0.039 31.645 31.700 -0.026 0.000 0.786 335 Q N -1.369 118.375 119.800 -0.093 0.000 2.290 335 Q HA -0.255 4.085 4.340 -0.000 0.000 0.211 335 Q C 2.025 178.043 176.000 0.031 0.000 0.991 335 Q CA 1.369 57.151 55.803 -0.034 0.000 0.893 335 Q CB -0.699 27.957 28.738 -0.136 0.000 0.913 335 Q HN 0.223 nan 8.270 nan 0.000 0.428 336 M N 0.987 120.536 119.600 -0.086 0.000 2.286 336 M HA -0.241 4.239 4.480 -0.000 0.000 0.262 336 M C 2.345 178.516 176.300 -0.216 0.000 1.071 336 M CA 2.393 57.546 55.300 -0.246 0.000 1.091 336 M CB -1.047 31.360 32.600 -0.322 0.000 1.260 336 M HN 0.317 nan 8.290 nan 0.000 0.442 337 S N 0.043 115.722 115.700 -0.035 0.000 2.426 337 S HA -0.329 4.141 4.470 -0.000 0.000 0.253 337 S C 2.055 176.777 174.600 0.203 0.000 1.104 337 S CA 2.467 60.769 58.200 0.170 0.000 1.158 337 S CB -1.650 61.615 63.200 0.109 0.000 1.043 337 S HN 0.636 nan 8.310 nan 0.000 0.443 338 A N 0.872 123.775 122.820 0.140 0.000 1.929 338 A HA 0.193 4.513 4.320 -0.000 0.000 0.216 338 A C 1.965 179.674 177.584 0.209 0.000 1.176 338 A CA 1.255 53.399 52.037 0.178 0.000 0.628 338 A CB -0.997 18.084 19.000 0.134 0.000 0.816 338 A HN 0.647 nan 8.150 nan 0.000 0.444 339 F N -0.559 119.386 119.950 -0.009 0.000 2.095 339 F HA -0.227 4.300 4.527 -0.000 0.000 0.298 339 F C 1.996 177.785 175.800 -0.019 0.000 1.104 339 F CA 1.716 59.661 58.000 -0.092 0.000 1.232 339 F CB -0.563 38.261 39.000 -0.294 0.000 0.987 339 F HN 0.420 nan 8.300 nan 0.000 0.475 340 W N -0.406 120.957 121.300 0.105 0.000 2.289 340 W HA -0.370 4.290 4.660 0.000 0.000 0.331 340 W C 2.683 179.115 176.519 -0.145 0.000 1.283 340 W CA 1.790 59.122 57.345 -0.021 0.000 1.252 340 W CB -1.291 28.215 29.460 0.076 0.000 1.153 340 W HN 0.309 nan 8.180 nan 0.000 0.467 341 Y N 0.923 121.316 120.300 0.154 0.000 2.256 341 Y HA -0.223 4.327 4.550 -0.000 0.000 0.288 341 Y C 2.138 178.022 175.900 -0.028 0.000 1.155 341 Y CA 1.867 59.999 58.100 0.054 0.000 1.203 341 Y CB -0.924 37.570 38.460 0.057 0.000 0.980 341 Y HN -0.058 nan 8.280 nan 0.000 0.530 342 A N 0.219 122.762 122.820 -0.462 0.000 1.877 342 A HA -0.154 4.166 4.320 -0.000 0.000 0.216 342 A C 2.301 179.641 177.584 -0.407 0.000 1.186 342 A CA 2.267 53.980 52.037 -0.540 0.000 0.620 342 A CB -1.327 17.473 19.000 -0.334 0.000 0.822 342 A HN 0.376 nan 8.150 nan 0.000 0.443 343 V N 0.093 119.757 119.914 -0.417 0.000 2.358 343 V HA -0.221 3.899 4.120 -0.000 0.000 0.246 343 V C 2.606 178.637 176.094 -0.105 0.000 1.047 343 V CA 2.209 64.348 62.300 -0.268 0.000 1.035 343 V CB -0.896 30.709 31.823 -0.363 0.000 0.658 343 V HN 0.706 nan 8.190 nan 0.000 0.452 344 R N 0.515 120.975 120.500 -0.067 0.000 2.133 344 R HA -0.205 4.135 4.340 -0.000 0.000 0.247 344 R C 2.103 178.375 176.300 -0.046 0.000 1.151 344 R CA 2.558 58.657 56.100 -0.000 0.000 0.971 344 R CB -0.826 29.505 30.300 0.051 0.000 0.866 344 R HN 0.502 nan 8.270 nan 0.000 0.447 345 T N -0.277 114.178 114.554 -0.164 0.000 2.894 345 T HA 0.138 4.488 4.350 -0.000 0.000 0.258 345 T C 1.739 176.372 174.700 -0.112 0.000 1.043 345 T CA 0.910 62.911 62.100 -0.165 0.000 1.141 345 T CB -0.271 68.398 68.868 -0.332 0.000 0.873 345 T HN 0.440 nan 8.240 nan 0.000 0.449 346 A N 1.332 124.076 122.820 -0.127 0.000 1.873 346 A HA -0.106 4.214 4.320 -0.000 0.000 0.218 346 A C 2.504 180.069 177.584 -0.032 0.000 1.193 346 A CA 1.780 53.770 52.037 -0.078 0.000 0.629 346 A CB -1.124 17.827 19.000 -0.081 0.000 0.826 346 A HN 0.358 nan 8.150 nan 0.000 0.447 347 V N -0.046 119.865 119.914 -0.005 0.000 2.427 347 V HA -0.173 3.947 4.120 -0.000 0.000 0.248 347 V C 2.309 178.410 176.094 0.013 0.000 1.051 347 V CA 1.372 63.685 62.300 0.023 0.000 1.048 347 V CB -0.642 31.224 31.823 0.071 0.000 0.666 347 V HN 0.539 nan 8.190 nan 0.000 0.456 348 I N 0.936 121.509 120.570 0.006 0.000 2.676 348 I HA -0.089 4.081 4.170 -0.000 0.000 0.259 348 I C 1.921 178.035 176.117 -0.005 0.000 1.194 348 I CA 1.221 62.525 61.300 0.006 0.000 1.473 348 I CB -0.733 37.273 38.000 0.011 0.000 1.096 348 I HN 0.383 nan 8.210 nan 0.000 0.443 349 N N 0.746 119.437 118.700 -0.015 0.000 2.368 349 N HA 0.048 4.788 4.740 -0.000 0.000 0.176 349 N C 1.811 177.314 175.510 -0.013 0.000 1.021 349 N CA 1.117 54.157 53.050 -0.016 0.000 0.888 349 N CB 0.073 38.544 38.487 -0.026 0.000 0.995 349 N HN 0.271 nan 8.380 nan 0.000 0.437 350 A N 0.694 123.506 122.820 -0.012 0.000 1.903 350 A HA 0.248 4.568 4.320 -0.000 0.000 0.213 350 A C 2.228 179.804 177.584 -0.012 0.000 1.185 350 A CA 1.337 53.367 52.037 -0.011 0.000 0.628 350 A CB -0.621 18.373 19.000 -0.010 0.000 0.830 350 A HN 0.231 nan 8.150 nan 0.000 0.446 351 A N 0.435 123.249 122.820 -0.010 0.000 2.019 351 A HA -0.064 4.256 4.320 -0.000 0.000 0.219 351 A C 2.394 179.969 177.584 -0.016 0.000 1.164 351 A CA 2.208 54.236 52.037 -0.015 0.000 0.644 351 A CB -0.670 18.322 19.000 -0.012 0.000 0.805 351 A HN 0.878 nan 8.150 nan 0.000 0.449 352 S N -2.728 112.965 115.700 -0.011 0.000 2.458 352 S HA 0.386 4.856 4.470 -0.000 0.000 0.223 352 S C 1.542 176.136 174.600 -0.010 0.000 1.019 352 S CA 1.120 59.314 58.200 -0.010 0.000 0.937 352 S CB -0.020 63.176 63.200 -0.006 0.000 0.788 352 S HN 1.826 nan 8.310 nan 0.000 0.511 353 G N 1.558 110.351 108.800 -0.011 0.000 2.176 353 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.232 353 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.232 353 G C 0.819 175.714 174.900 -0.008 0.000 0.986 353 G CA 0.399 45.493 45.100 -0.010 0.000 0.643 353 G HN 0.498 nan 8.290 nan 0.000 0.522 354 R N 0.078 120.574 120.500 -0.007 0.000 2.119 354 R HA -0.007 4.333 4.340 -0.000 0.000 0.246 354 R C 1.469 177.764 176.300 -0.007 0.000 1.146 354 R CA 2.602 58.698 56.100 -0.006 0.000 0.962 354 R CB -0.081 30.215 30.300 -0.007 0.000 0.863 354 R HN 0.656 nan 8.270 nan 0.000 0.442 355 Q N -2.525 117.269 119.800 -0.009 0.000 2.943 355 Q HA 0.311 4.651 4.340 -0.000 0.000 0.328 355 Q C -1.037 174.958 176.000 -0.009 0.000 0.934 355 Q CA -0.576 55.221 55.803 -0.009 0.000 0.782 355 Q CB 2.125 30.856 28.738 -0.012 0.000 1.470 355 Q HN 0.193 nan 8.270 nan 0.000 0.503 356 T N -3.096 111.453 114.554 -0.007 0.000 2.940 356 T HA 0.453 4.803 4.350 -0.000 0.000 0.288 356 T C 1.192 175.888 174.700 -0.006 0.000 1.045 356 T CA -0.387 61.709 62.100 -0.006 0.000 1.018 356 T CB 0.909 69.775 68.868 -0.003 0.000 1.151 356 T HN 0.332 nan 8.240 nan 0.000 0.529 357 V N 1.557 121.468 119.914 -0.005 0.000 2.325 357 V HA -0.366 3.754 4.120 -0.000 0.000 0.244 357 V C 2.374 178.466 176.094 -0.003 0.000 1.012 357 V CA 2.607 64.905 62.300 -0.004 0.000 1.102 357 V CB -1.069 30.755 31.823 0.002 0.000 0.777 357 V HN 1.023 nan 8.190 nan 0.000 0.503 358 D N 0.185 120.585 120.400 0.001 0.000 2.263 358 D HA -0.073 4.566 4.640 -0.000 0.000 0.208 358 D C 1.997 178.296 176.300 -0.001 0.000 0.971 358 D CA 1.510 55.511 54.000 0.002 0.000 0.867 358 D CB -0.088 40.716 40.800 0.006 0.000 0.929 358 D HN 0.589 nan 8.370 nan 0.000 0.492 359 A N 1.561 124.378 122.820 -0.004 0.000 1.843 359 A HA 0.131 4.451 4.320 -0.000 0.000 0.213 359 A C 2.413 179.989 177.584 -0.013 0.000 1.202 359 A CA 1.448 53.481 52.037 -0.006 0.000 0.607 359 A CB -0.705 18.292 19.000 -0.006 0.000 0.847 359 A HN 0.203 nan 8.150 nan 0.000 0.445 360 A N -0.238 122.572 122.820 -0.017 0.000 1.978 360 A HA -0.054 4.266 4.320 -0.000 0.000 0.220 360 A C 2.119 179.683 177.584 -0.033 0.000 1.170 360 A CA 1.575 53.595 52.037 -0.028 0.000 0.636 360 A CB -0.635 18.348 19.000 -0.027 0.000 0.810 360 A HN 0.484 nan 8.150 nan 0.000 0.448 361 L N -1.259 119.953 121.223 -0.019 0.000 2.131 361 L HA -0.073 4.267 4.340 -0.000 0.000 0.206 361 L C 3.040 179.901 176.870 -0.015 0.000 1.087 361 L CA 0.794 55.625 54.840 -0.015 0.000 0.767 361 L CB -0.599 41.459 42.059 -0.002 0.000 0.917 361 L HN 0.397 nan 8.230 nan 0.000 0.441 362 A N 0.533 123.347 122.820 -0.010 0.000 1.902 362 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 362 A C 2.561 180.137 177.584 -0.013 0.000 1.181 362 A CA 1.768 53.802 52.037 -0.006 0.000 0.623 362 A CB -0.675 18.324 19.000 -0.001 0.000 0.818 362 A HN 0.375 nan 8.150 nan 0.000 0.443 363 A N -0.272 122.534 122.820 -0.024 0.000 1.933 363 A HA 0.177 4.497 4.320 -0.000 0.000 0.218 363 A C 2.441 179.991 177.584 -0.056 0.000 1.175 363 A CA 2.098 54.114 52.037 -0.035 0.000 0.628 363 A CB -0.913 18.061 19.000 -0.042 0.000 0.814 363 A HN 0.948 nan 8.150 nan 0.000 0.444 364 A N -0.711 122.063 122.820 -0.076 0.000 1.821 364 A HA -0.107 4.213 4.320 -0.000 0.000 0.215 364 A C 2.062 179.613 177.584 -0.055 0.000 1.214 364 A CA 1.984 53.954 52.037 -0.112 0.000 0.608 364 A CB -1.006 17.896 19.000 -0.163 0.000 0.862 364 A HN 0.582 nan 8.150 nan 0.000 0.448 365 Q N -0.699 119.086 119.800 -0.025 0.000 2.032 365 Q HA -0.303 4.037 4.340 -0.000 0.000 0.217 365 Q C 1.964 177.983 176.000 0.032 0.000 1.058 365 Q CA 3.964 59.776 55.803 0.015 0.000 0.911 365 Q CB -1.042 27.705 28.738 0.014 0.000 1.045 365 Q HN 0.625 nan 8.270 nan 0.000 0.429 366 T N 0.508 115.076 114.554 0.023 0.000 2.639 366 T HA -0.147 4.203 4.350 -0.000 0.000 0.261 366 T C 1.501 176.224 174.700 0.037 0.000 1.053 366 T CA 0.700 62.820 62.100 0.033 0.000 1.158 366 T CB -0.805 68.078 68.868 0.024 0.000 0.863 366 T HN 0.356 nan 8.240 nan 0.000 0.413 367 N N 1.643 120.358 118.700 0.025 0.000 1.867 367 N HA -0.348 4.392 4.740 -0.000 0.000 0.147 367 N C 2.058 177.598 175.510 0.050 0.000 0.702 367 N CA 2.447 55.514 53.050 0.028 0.000 0.836 367 N CB -1.136 37.348 38.487 -0.006 0.000 0.873 367 N HN 0.427 nan 8.380 nan 0.000 1.165 368 A N 0.315 123.160 122.820 0.041 0.000 1.920 368 A HA -0.316 4.004 4.320 -0.000 0.000 0.229 368 A C 2.443 180.096 177.584 0.116 0.000 1.516 368 A CA 4.156 56.244 52.037 0.086 0.000 0.714 368 A CB -1.621 17.444 19.000 0.109 0.000 0.845 368 A HN 0.761 nan 8.150 nan 0.000 0.493 369 A N -1.149 121.735 122.820 0.107 0.000 1.858 369 A HA 0.160 4.480 4.320 -0.000 0.000 0.216 369 A C 2.611 180.238 177.584 0.073 0.000 1.190 369 A CA 2.767 54.861 52.037 0.096 0.000 0.617 369 A CB -1.259 17.793 19.000 0.087 0.000 0.827 369 A HN 1.480 nan 8.150 nan 0.000 0.443 370 A N -0.496 122.362 122.820 0.063 0.000 1.835 370 A HA -0.139 4.181 4.320 -0.000 0.000 0.215 370 A C 2.234 179.855 177.584 0.062 0.000 1.199 370 A CA 2.700 54.770 52.037 0.055 0.000 0.615 370 A CB -0.711 18.317 19.000 0.048 0.000 0.838 370 A HN 0.815 nan 8.150 nan 0.000 0.444 371 M N 0.838 120.483 119.600 0.074 0.000 2.108 371 M HA -0.179 4.301 4.480 -0.000 0.000 0.257 371 M C 1.982 178.329 176.300 0.078 0.000 1.071 371 M CA 2.133 57.485 55.300 0.088 0.000 1.093 371 M CB -0.900 31.776 32.600 0.127 0.000 1.345 371 M HN 0.398 nan 8.290 nan 0.000 0.403 372 A N -0.388 122.480 122.820 0.079 0.000 1.908 372 A HA -0.214 4.106 4.320 -0.000 0.000 0.218 372 A C 2.381 179.994 177.584 0.048 0.000 1.181 372 A CA 2.920 54.997 52.037 0.066 0.000 0.627 372 A CB -1.860 17.181 19.000 0.067 0.000 0.818 372 A HN 0.797 nan 8.150 nan 0.000 0.445 373 T N -1.475 113.107 114.554 0.047 0.000 2.759 373 T HA -0.126 4.224 4.350 -0.000 0.000 0.269 373 T C 1.795 176.521 174.700 0.043 0.000 1.042 373 T CA 1.594 63.718 62.100 0.039 0.000 1.140 373 T CB -0.593 68.298 68.868 0.037 0.000 0.864 373 T HN 0.325 nan 8.240 nan 0.000 0.455 374 L N 0.527 121.779 121.223 0.048 0.000 2.056 374 L HA 0.029 4.369 4.340 -0.000 0.000 0.207 374 L C 3.048 179.946 176.870 0.047 0.000 1.078 374 L CA 1.803 56.673 54.840 0.050 0.000 0.749 374 L CB -0.545 41.542 42.059 0.047 0.000 0.901 374 L HN 0.323 nan 8.230 nan 0.000 0.433 375 E N 0.713 120.938 120.200 0.042 0.000 2.072 375 E HA -0.256 4.094 4.350 -0.000 0.000 0.191 375 E C 2.153 178.775 176.600 0.036 0.000 0.985 375 E CA 1.390 57.811 56.400 0.035 0.000 0.801 375 E CB 0.008 29.729 29.700 0.034 0.000 0.750 375 E HN 0.228 nan 8.360 nan 0.000 0.452 376 K N -0.335 120.085 120.400 0.035 0.000 2.057 376 K HA -0.119 4.201 4.320 -0.000 0.000 0.206 376 K C 2.104 178.727 176.600 0.038 0.000 1.050 376 K CA 1.056 57.361 56.287 0.030 0.000 0.935 376 K CB -0.161 32.352 32.500 0.021 0.000 0.715 376 K HN 0.194 nan 8.250 nan 0.000 0.439 377 L N 1.661 122.912 121.223 0.047 0.000 2.056 377 L HA -0.151 4.189 4.340 -0.000 0.000 0.207 377 L C 2.473 179.405 176.870 0.103 0.000 1.078 377 L CA 1.705 56.581 54.840 0.059 0.000 0.749 377 L CB -0.400 41.697 42.059 0.063 0.000 0.901 377 L HN 0.376 nan 8.230 nan 0.000 0.433 378 M N -1.808 117.857 119.600 0.108 0.000 2.159 378 M HA -0.185 4.295 4.480 -0.000 0.000 0.263 378 M C 2.116 178.491 176.300 0.125 0.000 1.063 378 M CA 2.015 57.396 55.300 0.136 0.000 1.110 378 M CB -0.601 32.039 32.600 0.067 0.000 1.374 378 M HN -0.085 nan 8.290 nan 0.000 0.411 379 K N 1.160 121.607 120.400 0.078 0.000 2.063 379 K HA -0.034 4.286 4.320 -0.000 0.000 0.208 379 K C 1.999 178.641 176.600 0.071 0.000 1.048 379 K CA 2.047 58.370 56.287 0.060 0.000 0.928 379 K CB -0.781 31.742 32.500 0.038 0.000 0.713 379 K HN 0.521 nan 8.250 nan 0.000 0.442 380 A N -0.286 122.574 122.820 0.067 0.000 1.877 380 A HA -0.094 4.226 4.320 -0.000 0.000 0.216 380 A C 2.268 179.896 177.584 0.073 0.000 1.186 380 A CA 1.444 53.504 52.037 0.039 0.000 0.620 380 A CB -0.982 18.015 19.000 -0.006 0.000 0.822 380 A HN 0.427 nan 8.150 nan 0.000 0.443 381 F N 0.736 120.686 119.950 -0.001 0.000 2.065 381 F HA -0.293 4.234 4.527 -0.000 0.000 0.298 381 F C 2.633 178.431 175.800 -0.002 0.000 1.112 381 F CA 2.014 60.014 58.000 -0.001 0.000 1.212 381 F CB -0.057 38.943 39.000 -0.001 0.000 0.975 381 F HN 0.560 nan 8.300 nan 0.000 0.476 382 E N -0.718 119.628 120.200 0.242 0.000 2.051 382 E HA -0.208 4.142 4.350 -0.000 0.000 0.192 382 E C 2.111 178.768 176.600 0.095 0.000 0.991 382 E CA 1.812 58.287 56.400 0.124 0.000 0.799 382 E CB -0.546 29.194 29.700 0.066 0.000 0.748 382 E HN 0.236 nan 8.360 nan 0.000 0.449 383 S N 0.680 116.426 115.700 0.076 0.000 2.371 383 S HA -0.035 4.435 4.470 -0.000 0.000 0.224 383 S C 1.809 176.433 174.600 0.040 0.000 1.029 383 S CA 0.828 59.055 58.200 0.045 0.000 0.978 383 S CB -0.318 62.900 63.200 0.030 0.000 0.833 383 S HN 0.356 nan 8.310 nan 0.000 0.466 384 L N 1.823 123.071 121.223 0.041 0.000 1.948 384 L HA -0.188 4.152 4.340 -0.000 0.000 0.212 384 L C 2.791 179.686 176.870 0.041 0.000 1.074 384 L CA 2.269 57.115 54.840 0.011 0.000 0.753 384 L CB -1.036 40.989 42.059 -0.057 0.000 0.888 384 L HN 0.359 nan 8.230 nan 0.000 0.432 385 K N -0.170 120.294 120.400 0.106 0.000 2.001 385 K HA -0.280 4.040 4.320 -0.000 0.000 0.223 385 K C 1.922 178.564 176.600 0.071 0.000 1.055 385 K CA 2.552 58.913 56.287 0.124 0.000 0.965 385 K CB -1.801 30.830 32.500 0.218 0.000 0.730 385 K HN 0.615 nan 8.250 nan 0.000 0.449 386 S N -0.368 115.371 115.700 0.065 0.000 2.412 386 S HA -0.224 4.246 4.470 -0.000 0.000 0.246 386 S C 2.110 176.725 174.600 0.026 0.000 1.073 386 S CA 2.867 61.090 58.200 0.038 0.000 1.186 386 S CB -1.474 61.745 63.200 0.031 0.000 1.084 386 S HN 0.985 nan 8.310 nan 0.000 0.434 387 F N 1.135 121.099 119.950 0.022 0.000 2.008 387 F HA -0.188 4.339 4.527 -0.000 0.000 0.297 387 F C 3.141 178.948 175.800 0.011 0.000 1.156 387 F CA 2.872 60.879 58.000 0.012 0.000 1.191 387 F CB -1.893 37.111 39.000 0.007 0.000 0.955 387 F HN 0.539 nan 8.300 nan 0.000 0.497 388 Q N -0.003 119.805 119.800 0.012 0.000 2.274 388 Q HA -0.148 4.192 4.340 -0.000 0.000 0.217 388 Q C 1.558 177.565 176.000 0.012 0.000 1.008 388 Q CA 4.026 59.836 55.803 0.011 0.000 0.925 388 Q CB -2.150 26.596 28.738 0.015 0.000 0.957 388 Q HN 1.982 nan 8.270 nan 0.000 0.416 389 Q N 0.000 119.810 119.800 0.017 0.000 2.315 389 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 389 Q CA 0.000 55.811 55.803 0.014 0.000 1.022 389 Q CB 0.000 28.748 28.738 0.017 0.000 1.108 389 Q HN 0.000 nan 8.270 nan 0.000 0.481