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 2qiw_1_B DATA FIRST_RESID 0 DATA SEQUENCE GXSDLKSLAT KFASDHESGK LLVLPTVWDT WSAGLVEEAG FSGLTIGSHP DATA SEQUENCE VADATGSSDG ENXNFADYXA VVKKITSAVS IPVSVDVESG YGLSPADLIA DATA SEQUENCE QILEAGAVGI NVEDVVHSEG KRVREAQEHA DYIAAARQAA DVAGVDVVIN DATA SEQUENCE GRTDAVKLGA DVFEDPXVEA IKRIKLXEQA GARSVYPVGL STAEQVERLV DATA SEQUENCE DAVSVPVNIT AHPVDGHGAG DLATLAGLGV RRVTFGPLWQ KWLAATSAQQ DATA SEQUENCE LKGWA 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 0 G C 0.000 174.899 174.900 -0.002 0.000 0.946 0 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 3 D N 1.357 121.751 120.400 -0.010 0.000 2.158 3 D HA -0.082 4.557 4.640 -0.000 0.000 0.197 3 D C 1.834 178.125 176.300 -0.015 0.000 0.995 3 D CA 1.561 55.554 54.000 -0.013 0.000 0.846 3 D CB -0.211 40.578 40.800 -0.018 0.000 0.941 3 D HN 0.452 nan 8.370 nan 0.000 0.456 4 L N 1.072 122.285 121.223 -0.016 0.000 1.990 4 L HA -0.214 4.126 4.340 -0.000 0.000 0.213 4 L C 1.951 178.817 176.870 -0.007 0.000 1.072 4 L CA 1.917 56.746 54.840 -0.018 0.000 0.755 4 L CB -0.262 41.788 42.059 -0.016 0.000 0.889 4 L HN -0.099 nan 8.230 nan 0.000 0.432 5 K N -1.217 119.182 120.400 -0.000 0.000 2.097 5 K HA -0.102 4.218 4.320 -0.000 0.000 0.205 5 K C 2.085 178.693 176.600 0.014 0.000 1.050 5 K CA 1.474 57.766 56.287 0.008 0.000 0.938 5 K CB -0.204 32.300 32.500 0.007 0.000 0.718 5 K HN 0.318 nan 8.250 nan 0.000 0.442 6 S N 1.575 117.280 115.700 0.009 0.000 2.356 6 S HA -0.107 4.363 4.470 -0.000 0.000 0.223 6 S C 1.943 176.557 174.600 0.023 0.000 1.032 6 S CA 1.097 59.305 58.200 0.014 0.000 1.005 6 S CB -0.239 62.965 63.200 0.007 0.000 0.867 6 S HN 0.190 nan 8.310 nan 0.000 0.449 7 L N 1.007 122.235 121.223 0.009 0.000 2.046 7 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 7 L C 2.792 179.689 176.870 0.045 0.000 1.077 7 L CA 1.218 56.060 54.840 0.003 0.000 0.747 7 L CB -0.677 41.354 42.059 -0.046 0.000 0.896 7 L HN 0.333 nan 8.230 nan 0.000 0.432 8 A N -0.553 122.295 122.820 0.047 0.000 1.902 8 A HA -0.196 4.124 4.320 -0.000 0.000 0.217 8 A C 2.354 180.014 177.584 0.125 0.000 1.181 8 A CA 2.288 54.384 52.037 0.099 0.000 0.623 8 A CB -0.918 18.119 19.000 0.063 0.000 0.818 8 A HN 0.369 nan 8.150 nan 0.000 0.443 9 T N -0.129 114.472 114.554 0.079 0.000 2.720 9 T HA -0.160 4.189 4.350 -0.000 0.000 0.268 9 T C 2.063 176.818 174.700 0.092 0.000 1.037 9 T CA 1.892 64.034 62.100 0.070 0.000 1.144 9 T CB -0.197 68.697 68.868 0.044 0.000 0.864 9 T HN 0.522 nan 8.240 nan 0.000 0.444 10 K N 1.025 121.487 120.400 0.104 0.000 2.032 10 K HA -0.055 4.265 4.320 -0.000 0.000 0.209 10 K C 1.841 178.564 176.600 0.205 0.000 1.048 10 K CA 1.337 57.697 56.287 0.121 0.000 0.927 10 K CB -0.951 31.609 32.500 0.099 0.000 0.712 10 K HN 0.251 nan 8.250 nan 0.000 0.441 11 F N 0.834 120.821 119.950 0.061 0.000 2.095 11 F HA -0.069 4.457 4.527 -0.000 0.000 0.298 11 F C 2.044 177.958 175.800 0.190 0.000 1.104 11 F CA 1.466 59.540 58.000 0.122 0.000 1.232 11 F CB -0.935 38.116 39.000 0.085 0.000 0.987 11 F HN 0.141 nan 8.300 nan 0.000 0.475 12 A N -1.337 121.586 122.820 0.172 0.000 1.898 12 A HA -0.178 4.142 4.320 -0.000 0.000 0.216 12 A C 2.401 180.017 177.584 0.054 0.000 1.181 12 A CA 1.850 53.908 52.037 0.036 0.000 0.620 12 A CB -1.384 17.632 19.000 0.027 0.000 0.819 12 A HN 0.410 nan 8.150 nan 0.000 0.442 13 S N -0.239 115.501 115.700 0.066 0.000 2.368 13 S HA -0.204 4.266 4.470 -0.000 0.000 0.225 13 S C 1.698 176.316 174.600 0.029 0.000 1.030 13 S CA 1.807 60.032 58.200 0.042 0.000 0.999 13 S CB -0.539 62.686 63.200 0.042 0.000 0.844 13 S HN 0.553 nan 8.310 nan 0.000 0.459 14 D N 0.215 120.638 120.400 0.039 0.000 2.123 14 D HA -0.083 4.556 4.640 -0.000 0.000 0.196 14 D C 1.765 178.000 176.300 -0.108 0.000 0.992 14 D CA 1.371 55.355 54.000 -0.026 0.000 0.833 14 D CB -0.653 40.139 40.800 -0.014 0.000 0.954 14 D HN 0.579 nan 8.370 nan 0.000 0.455 15 H N 0.656 119.629 119.070 -0.160 0.000 2.387 15 H HA -0.004 4.552 4.556 -0.000 0.000 0.299 15 H C 1.749 177.013 175.328 -0.107 0.000 1.090 15 H CA 1.203 57.145 56.048 -0.178 0.000 1.332 15 H CB 0.048 29.658 29.762 -0.254 0.000 1.386 15 H HN 0.266 nan 8.280 nan 0.000 0.516 16 E N -0.090 120.130 120.200 0.033 0.000 2.427 16 E HA -0.096 4.254 4.350 -0.000 0.000 0.196 16 E C 2.066 178.659 176.600 -0.012 0.000 1.028 16 E CA 0.744 57.148 56.400 0.007 0.000 0.864 16 E CB 0.126 29.831 29.700 0.007 0.000 0.813 16 E HN 0.517 nan 8.360 nan 0.000 0.514 17 S N -0.522 115.163 115.700 -0.025 0.000 2.423 17 S HA -0.036 4.434 4.470 -0.000 0.000 0.231 17 S C 1.848 176.428 174.600 -0.033 0.000 1.014 17 S CA 0.851 59.034 58.200 -0.028 0.000 0.965 17 S CB -0.022 63.156 63.200 -0.036 0.000 0.785 17 S HN 0.377 nan 8.310 nan 0.000 0.495 18 G N 0.886 109.661 108.800 -0.042 0.000 2.213 18 G HA2 -0.243 3.716 3.960 -0.000 0.000 0.236 18 G HA3 -0.243 3.716 3.960 -0.000 0.000 0.236 18 G C 0.033 174.902 174.900 -0.052 0.000 0.991 18 G CA 0.135 45.210 45.100 -0.041 0.000 0.629 18 G HN 0.616 nan 8.290 nan 0.000 0.517 19 K N 0.176 120.539 120.400 -0.062 0.000 2.319 19 K HA 0.473 4.793 4.320 -0.000 0.000 0.265 19 K C 0.469 177.018 176.600 -0.086 0.000 1.000 19 K CA -0.486 55.761 56.287 -0.066 0.000 0.943 19 K CB 1.269 33.729 32.500 -0.067 0.000 0.950 19 K HN 0.261 nan 8.250 nan 0.000 0.485 20 L N 4.327 125.507 121.223 -0.072 0.000 2.369 20 L HA 0.156 4.496 4.340 -0.000 0.000 0.279 20 L C -0.952 175.864 176.870 -0.089 0.000 1.108 20 L CA -0.263 54.529 54.840 -0.080 0.000 0.852 20 L CB 0.182 42.209 42.059 -0.054 0.000 1.169 20 L HN 0.406 nan 8.230 nan 0.000 0.452 21 L N 6.473 127.613 121.223 -0.138 0.000 2.264 21 L HA 0.399 4.739 4.340 -0.000 0.000 0.289 21 L C -0.453 176.354 176.870 -0.104 0.000 1.044 21 L CA -0.769 53.987 54.840 -0.141 0.000 0.807 21 L CB 1.548 43.430 42.059 -0.296 0.000 1.192 21 L HN 0.346 nan 8.230 nan 0.000 0.425 22 V N 5.754 125.655 119.914 -0.022 0.000 2.407 22 V HA 0.340 4.459 4.120 -0.000 0.000 0.278 22 V C 0.185 176.203 176.094 -0.128 0.000 1.037 22 V CA -0.293 61.962 62.300 -0.075 0.000 0.900 22 V CB 1.614 33.467 31.823 0.050 0.000 0.983 22 V HN 0.548 nan 8.190 nan 0.000 0.459 23 L N 7.079 128.132 121.223 -0.284 0.000 2.457 23 L HA 0.390 4.730 4.340 -0.000 0.000 0.252 23 L C -2.593 174.030 176.870 -0.411 0.000 1.132 23 L CA -1.550 53.160 54.840 -0.217 0.000 0.938 23 L CB 1.633 43.679 42.059 -0.021 0.000 1.246 23 L HN 0.438 nan 8.230 nan 0.000 0.476 24 P HA 0.027 nan 4.420 nan 0.000 0.267 24 P C -0.360 176.896 177.300 -0.073 0.000 1.200 24 P CA 0.232 62.929 63.100 -0.672 0.000 0.772 24 P CB 0.588 31.895 31.700 -0.655 0.000 0.855 25 T N 2.218 116.914 114.554 0.237 0.000 2.753 25 T HA 0.402 4.752 4.350 -0.000 0.000 0.297 25 T C 0.322 175.318 174.700 0.494 0.000 0.981 25 T CA -0.488 61.819 62.100 0.346 0.000 0.956 25 T CB 0.110 69.188 68.868 0.351 0.000 0.936 25 T HN 0.240 nan 8.240 nan 0.000 0.463 26 V N 1.545 121.611 119.914 0.254 0.000 3.211 26 V HA 0.825 4.945 4.120 -0.000 0.000 0.319 26 V C -0.164 176.060 176.094 0.217 0.000 1.096 26 V CA -1.047 61.238 62.300 -0.025 0.000 1.029 26 V CB 1.526 33.212 31.823 -0.228 0.000 1.137 26 V HN 1.092 nan 8.190 nan 0.000 0.453 27 W N 0.520 121.771 121.300 -0.082 0.000 1.780 27 W HA 0.641 5.301 4.660 -0.000 0.000 0.256 27 W C -0.537 175.995 176.519 0.022 0.000 0.844 27 W CA 0.229 57.571 57.345 -0.005 0.000 1.227 27 W CB -0.090 29.358 29.460 -0.020 0.000 1.006 27 W HN 0.856 nan 8.180 nan 0.000 0.493 28 D N -1.567 118.688 120.400 -0.243 0.000 2.769 28 D HA 0.118 4.758 4.640 -0.000 0.000 0.309 28 D C 0.913 177.119 176.300 -0.157 0.000 1.315 28 D CA 0.212 54.139 54.000 -0.122 0.000 0.780 28 D CB 0.499 41.281 40.800 -0.031 0.000 1.312 28 D HN -0.144 nan 8.370 nan 0.000 0.437 29 T N -3.542 110.980 114.554 -0.053 0.000 2.995 29 T HA -0.045 4.305 4.350 -0.000 0.000 0.269 29 T C 1.367 176.049 174.700 -0.030 0.000 1.091 29 T CA 1.107 63.181 62.100 -0.043 0.000 1.128 29 T CB -0.445 68.420 68.868 -0.005 0.000 0.891 29 T HN 0.485 nan 8.240 nan 0.000 0.492 30 W N 3.116 124.291 121.300 -0.208 0.000 2.413 30 W HA -0.041 4.618 4.660 -0.000 0.000 0.315 30 W C 2.597 178.963 176.519 -0.255 0.000 1.186 30 W CA 1.704 58.934 57.345 -0.192 0.000 1.326 30 W CB -0.638 28.713 29.460 -0.182 0.000 1.153 30 W HN 0.310 nan 8.180 nan 0.000 0.489 31 S N 1.074 116.261 115.700 -0.855 0.000 2.383 31 S HA -0.210 4.259 4.470 -0.000 0.000 0.229 31 S C 2.047 176.298 174.600 -0.582 0.000 1.030 31 S CA 1.685 59.166 58.200 -1.198 0.000 1.002 31 S CB -1.392 60.623 63.200 -1.975 0.000 0.829 31 S HN 0.415 nan 8.310 nan 0.000 0.467 32 A N 2.137 124.725 122.820 -0.387 0.000 1.902 32 A HA 0.194 4.514 4.320 -0.000 0.000 0.217 32 A C 2.454 179.965 177.584 -0.121 0.000 1.181 32 A CA 1.612 53.536 52.037 -0.187 0.000 0.623 32 A CB -1.804 17.114 19.000 -0.136 0.000 0.818 32 A HN 0.661 nan 8.150 nan 0.000 0.443 33 G N -0.182 108.534 108.800 -0.139 0.000 2.442 33 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.219 33 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.219 33 G C 1.528 176.389 174.900 -0.065 0.000 1.141 33 G CA 1.048 46.100 45.100 -0.079 0.000 0.763 33 G HN 0.444 nan 8.290 nan 0.000 0.554 34 L N 0.195 121.337 121.223 -0.135 0.000 2.083 34 L HA -0.078 4.262 4.340 -0.000 0.000 0.209 34 L C 2.956 179.870 176.870 0.073 0.000 1.083 34 L CA 0.402 55.212 54.840 -0.051 0.000 0.752 34 L CB -0.456 41.536 42.059 -0.112 0.000 0.899 34 L HN 0.100 nan 8.230 nan 0.000 0.433 35 V N -0.112 119.857 119.914 0.092 0.000 2.307 35 V HA -0.277 3.842 4.120 -0.000 0.000 0.245 35 V C 2.458 178.677 176.094 0.208 0.000 1.045 35 V CA 1.943 64.333 62.300 0.149 0.000 1.024 35 V CB -0.401 31.459 31.823 0.062 0.000 0.651 35 V HN 0.483 nan 8.190 nan 0.000 0.449 36 E N 0.213 120.471 120.200 0.097 0.000 2.077 36 E HA -0.293 4.056 4.350 -0.000 0.000 0.193 36 E C 2.277 178.913 176.600 0.061 0.000 0.989 36 E CA 1.578 58.021 56.400 0.072 0.000 0.800 36 E CB -0.140 29.575 29.700 0.025 0.000 0.746 36 E HN 0.701 nan 8.360 nan 0.000 0.452 37 E N -0.235 119.996 120.200 0.051 0.000 2.118 37 E HA -0.214 4.136 4.350 -0.000 0.000 0.195 37 E C 1.626 178.247 176.600 0.035 0.000 0.992 37 E CA 1.133 57.555 56.400 0.036 0.000 0.804 37 E CB -0.139 29.581 29.700 0.034 0.000 0.741 37 E HN 0.327 nan 8.360 nan 0.000 0.458 38 A N -0.348 122.521 122.820 0.082 0.000 2.238 38 A HA 0.233 4.553 4.320 -0.000 0.000 0.208 38 A C 1.675 179.176 177.584 -0.138 0.000 1.177 38 A CA 0.978 53.047 52.037 0.052 0.000 0.804 38 A CB -0.207 18.939 19.000 0.244 0.000 0.823 38 A HN 0.499 nan 8.150 nan 0.000 0.482 39 G N -2.060 106.687 108.800 -0.089 0.000 2.157 39 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.239 39 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.239 39 G C 0.008 174.756 174.900 -0.254 0.000 0.982 39 G CA -0.036 44.953 45.100 -0.185 0.000 0.650 39 G HN 0.294 nan 8.290 nan 0.000 0.527 40 F N 1.128 121.060 119.950 -0.029 0.000 2.490 40 F HA 0.481 5.007 4.527 -0.001 0.000 0.336 40 F C 1.761 177.550 175.800 -0.017 0.000 1.178 40 F CA 0.776 58.757 58.000 -0.031 0.000 1.301 40 F CB 1.174 40.148 39.000 -0.043 0.000 1.175 40 F HN -0.030 nan 8.300 nan 0.000 0.593 41 S N 0.151 115.955 115.700 0.174 0.000 2.575 41 S HA 0.383 4.853 4.470 -0.000 0.000 0.215 41 S C 0.476 175.163 174.600 0.145 0.000 0.966 41 S CA 0.454 58.724 58.200 0.116 0.000 0.911 41 S CB -0.232 63.022 63.200 0.089 0.000 0.780 41 S HN 0.947 nan 8.310 nan 0.000 0.514 42 G N 0.842 109.738 108.800 0.161 0.000 2.441 42 G HA2 0.503 4.463 3.960 -0.000 0.000 0.294 42 G HA3 0.503 4.463 3.960 -0.000 0.000 0.294 42 G C -2.208 172.731 174.900 0.066 0.000 1.393 42 G CA -0.750 44.409 45.100 0.098 0.000 0.796 42 G HN 0.339 nan 8.290 nan 0.000 0.494 43 L N -2.348 118.869 121.223 -0.009 0.000 2.600 43 L HA 0.995 5.334 4.340 -0.000 0.000 0.257 43 L C -0.076 176.798 176.870 0.005 0.000 1.048 43 L CA -0.703 54.126 54.840 -0.019 0.000 0.869 43 L CB 1.546 43.586 42.059 -0.032 0.000 1.482 43 L HN 1.034 nan 8.230 nan 0.000 0.408 44 T N -1.334 113.238 114.554 0.030 0.000 2.908 44 T HA 0.837 5.187 4.350 -0.000 0.000 0.290 44 T C -0.340 174.422 174.700 0.104 0.000 1.034 44 T CA -0.495 61.652 62.100 0.079 0.000 1.010 44 T CB 1.495 70.421 68.868 0.098 0.000 1.068 44 T HN 0.661 nan 8.240 nan 0.000 0.481 45 I N 1.494 122.142 120.570 0.129 0.000 2.378 45 I HA 0.535 4.705 4.170 -0.000 0.000 0.291 45 I C 0.802 177.078 176.117 0.266 0.000 0.992 45 I CA -0.910 60.498 61.300 0.179 0.000 1.154 45 I CB 1.661 39.739 38.000 0.129 0.000 1.315 45 I HN 0.948 nan 8.210 nan 0.000 0.448 46 G N 2.796 111.777 108.800 0.301 0.000 2.338 46 G HA2 0.311 4.271 3.960 -0.000 0.000 0.298 46 G HA3 0.311 4.271 3.960 -0.000 0.000 0.298 46 G C 0.863 175.933 174.900 0.283 0.000 1.140 46 G CA -0.273 45.004 45.100 0.295 0.000 0.860 46 G HN 0.744 nan 8.290 nan 0.000 0.470 47 S N 1.805 117.657 115.700 0.253 0.000 2.368 47 S HA -0.214 4.256 4.470 -0.000 0.000 0.224 47 S C 1.913 176.537 174.600 0.041 0.000 1.029 47 S CA 1.413 59.656 58.200 0.072 0.000 0.988 47 S CB -0.518 62.723 63.200 0.069 0.000 0.838 47 S HN 0.700 nan 8.310 nan 0.000 0.462 48 H N 3.992 123.059 119.070 -0.006 0.000 2.293 48 H HA 0.057 4.613 4.556 -0.001 0.000 0.300 48 H C -0.754 174.534 175.328 -0.067 0.000 1.082 48 H CA 1.758 57.781 56.048 -0.042 0.000 1.308 48 H CB -1.365 28.387 29.762 -0.016 0.000 1.375 48 H HN 0.343 nan 8.280 nan 0.000 0.495 49 P HA -0.088 nan 4.420 nan 0.000 0.219 49 P C 1.939 179.241 177.300 0.002 0.000 1.150 49 P CA 0.995 64.019 63.100 -0.128 0.000 0.814 49 P CB 0.082 31.615 31.700 -0.278 0.000 0.787 50 V N 1.141 121.142 119.914 0.146 0.000 2.295 50 V HA -0.227 3.893 4.120 -0.000 0.000 0.246 50 V C 2.883 179.006 176.094 0.049 0.000 1.049 50 V CA 2.304 64.702 62.300 0.163 0.000 1.024 50 V CB -1.737 30.210 31.823 0.206 0.000 0.648 50 V HN 0.105 nan 8.190 nan 0.000 0.447 51 A N 0.035 122.840 122.820 -0.024 0.000 1.902 51 A HA -0.261 4.058 4.320 -0.000 0.000 0.217 51 A C 1.947 179.524 177.584 -0.012 0.000 1.181 51 A CA 2.096 54.105 52.037 -0.047 0.000 0.623 51 A CB -0.679 18.265 19.000 -0.094 0.000 0.818 51 A HN 0.545 nan 8.150 nan 0.000 0.443 52 D N -0.060 120.347 120.400 0.011 0.000 2.218 52 D HA 0.008 4.647 4.640 -0.000 0.000 0.204 52 D C 1.845 178.131 176.300 -0.024 0.000 0.976 52 D CA 1.353 55.349 54.000 -0.007 0.000 0.853 52 D CB -0.242 40.553 40.800 -0.009 0.000 0.939 52 D HN 0.462 nan 8.370 nan 0.000 0.481 53 A N -0.034 122.783 122.820 -0.006 0.000 2.218 53 A HA 0.074 4.393 4.320 -0.000 0.000 0.209 53 A C 1.544 179.161 177.584 0.054 0.000 1.168 53 A CA 1.012 53.075 52.037 0.042 0.000 0.804 53 A CB -0.055 19.041 19.000 0.160 0.000 0.834 53 A HN 0.238 nan 8.150 nan 0.000 0.482 54 T N -5.581 108.995 114.554 0.036 0.000 3.288 54 T HA 0.456 4.806 4.350 -0.000 0.000 0.293 54 T C 0.991 175.698 174.700 0.012 0.000 1.008 54 T CA 0.780 62.899 62.100 0.031 0.000 0.929 54 T CB -0.025 68.869 68.868 0.043 0.000 1.152 54 T HN 1.547 nan 8.240 nan 0.000 0.517 55 G N 0.439 109.240 108.800 0.002 0.000 2.136 55 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.242 55 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.242 55 G C 0.109 175.003 174.900 -0.010 0.000 0.989 55 G CA 0.348 45.445 45.100 -0.004 0.000 0.682 55 G HN 0.935 nan 8.290 nan 0.000 0.522 56 S N -1.372 114.318 115.700 -0.017 0.000 2.998 56 S HA 0.931 5.401 4.470 -0.000 0.000 0.307 56 S C 0.189 174.760 174.600 -0.049 0.000 1.063 56 S CA 0.924 59.107 58.200 -0.029 0.000 0.895 56 S CB 1.646 64.829 63.200 -0.029 0.000 1.362 56 S HN 1.833 nan 8.310 nan 0.000 0.657 57 S N 0.434 116.089 115.700 -0.076 0.000 2.596 57 S HA 0.545 5.015 4.470 -0.000 0.000 0.270 57 S C -1.319 173.174 174.600 -0.178 0.000 1.155 57 S CA -0.808 57.318 58.200 -0.124 0.000 0.827 57 S CB 1.080 64.210 63.200 -0.116 0.000 1.130 57 S HN 0.594 nan 8.310 nan 0.000 0.467 58 D N 0.157 120.385 120.400 -0.286 0.000 2.352 58 D HA 0.471 5.111 4.640 -0.000 0.000 0.238 58 D C 1.415 177.525 176.300 -0.317 0.000 1.286 58 D CA 1.860 55.670 54.000 -0.317 0.000 0.923 58 D CB 0.157 40.678 40.800 -0.465 0.000 1.146 58 D HN 1.568 nan 8.370 nan 0.000 0.471 59 G N 0.890 109.422 108.800 -0.447 0.000 2.203 59 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.231 59 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.231 59 G C 0.157 174.701 174.900 -0.594 0.000 1.058 59 G CA 0.462 45.124 45.100 -0.731 0.000 0.781 59 G HN 0.686 nan 8.290 nan 0.000 0.496 60 E N -1.575 118.315 120.200 -0.517 0.000 2.637 60 E HA -0.211 4.139 4.350 -0.000 0.000 0.265 60 E C 0.762 177.273 176.600 -0.147 0.000 1.073 60 E CA 0.801 56.917 56.400 -0.474 0.000 0.778 60 E CB -1.073 28.188 29.700 -0.732 0.000 1.362 60 E HN 0.725 nan 8.360 nan 0.000 0.413 64 F N 3.870 123.827 119.950 0.013 0.000 2.171 64 F HA 0.066 4.593 4.527 -0.000 0.000 0.300 64 F C 2.172 177.936 175.800 -0.061 0.000 1.090 64 F CA 2.238 60.132 58.000 -0.178 0.000 1.293 64 F CB -0.012 38.846 39.000 -0.237 0.000 1.013 64 F HN 0.713 nan 8.300 nan 0.000 0.486 65 A N -0.095 122.748 122.820 0.039 0.000 1.898 65 A HA -0.176 4.143 4.320 -0.000 0.000 0.216 65 A C 1.977 179.515 177.584 -0.076 0.000 1.181 65 A CA 1.902 53.919 52.037 -0.032 0.000 0.620 65 A CB -0.950 18.078 19.000 0.046 0.000 0.819 65 A HN 0.391 nan 8.150 nan 0.000 0.442 66 D N -1.556 118.834 120.400 -0.018 0.000 2.117 66 D HA -0.083 4.557 4.640 -0.000 0.000 0.197 66 D C 0.953 177.259 176.300 0.010 0.000 0.987 66 D CA 0.772 54.771 54.000 -0.000 0.000 0.829 66 D CB -0.430 40.388 40.800 0.030 0.000 0.961 66 D HN 0.445 nan 8.370 nan 0.000 0.460 70 V N 0.794 120.682 119.914 -0.044 0.000 2.307 70 V HA -0.209 3.910 4.120 -0.000 0.000 0.245 70 V C 2.505 178.562 176.094 -0.062 0.000 1.045 70 V CA 2.388 64.684 62.300 -0.007 0.000 1.024 70 V CB -0.796 31.083 31.823 0.093 0.000 0.651 70 V HN 0.378 nan 8.190 nan 0.000 0.449 71 V N 0.044 119.864 119.914 -0.156 0.000 2.287 71 V HA -0.312 3.808 4.120 -0.000 0.000 0.248 71 V C 2.676 178.691 176.094 -0.133 0.000 1.053 71 V CA 2.493 64.679 62.300 -0.190 0.000 1.027 71 V CB -0.897 30.730 31.823 -0.328 0.000 0.646 71 V HN 0.557 nan 8.190 nan 0.000 0.447 72 K N -0.340 119.985 120.400 -0.125 0.000 2.097 72 K HA -0.195 4.125 4.320 -0.000 0.000 0.206 72 K C 2.196 178.757 176.600 -0.066 0.000 1.049 72 K CA 1.772 58.005 56.287 -0.090 0.000 0.933 72 K CB -0.440 32.012 32.500 -0.081 0.000 0.717 72 K HN 0.676 nan 8.250 nan 0.000 0.442 73 K N -0.154 120.212 120.400 -0.056 0.000 2.057 73 K HA 0.026 4.346 4.320 -0.000 0.000 0.207 73 K C 2.219 178.792 176.600 -0.044 0.000 1.049 73 K CA 1.914 58.177 56.287 -0.040 0.000 0.931 73 K CB -0.337 32.147 32.500 -0.027 0.000 0.714 73 K HN 0.283 nan 8.250 nan 0.000 0.440 74 I N 1.200 121.738 120.570 -0.054 0.000 2.179 74 I HA -0.287 3.883 4.170 -0.000 0.000 0.242 74 I C 2.670 178.747 176.117 -0.066 0.000 1.088 74 I CA 1.722 62.985 61.300 -0.061 0.000 1.357 74 I CB -0.732 37.229 38.000 -0.065 0.000 1.051 74 I HN 0.350 nan 8.210 nan 0.000 0.409 75 T N -2.643 111.867 114.554 -0.074 0.000 2.867 75 T HA -0.080 4.270 4.350 -0.000 0.000 0.268 75 T C 1.910 176.575 174.700 -0.059 0.000 1.057 75 T CA 1.399 63.454 62.100 -0.075 0.000 1.136 75 T CB -0.369 68.448 68.868 -0.085 0.000 0.874 75 T HN 0.170 nan 8.240 nan 0.000 0.466 76 S N 1.607 117.277 115.700 -0.050 0.000 2.423 76 S HA 0.241 4.711 4.470 -0.000 0.000 0.231 76 S C 2.430 177.010 174.600 -0.033 0.000 1.014 76 S CA 0.741 58.918 58.200 -0.038 0.000 0.965 76 S CB -0.515 62.665 63.200 -0.033 0.000 0.785 76 S HN 0.779 nan 8.310 nan 0.000 0.495 77 A N 0.994 123.792 122.820 -0.035 0.000 2.072 77 A HA 0.333 4.653 4.320 -0.000 0.000 0.216 77 A C 1.019 178.585 177.584 -0.029 0.000 1.156 77 A CA 0.457 52.477 52.037 -0.029 0.000 0.701 77 A CB -0.178 18.804 19.000 -0.031 0.000 0.816 77 A HN 0.403 nan 8.150 nan 0.000 0.458 78 V N -4.471 115.420 119.914 -0.037 0.000 3.074 78 V HA 0.721 4.841 4.120 -0.000 0.000 0.314 78 V C 0.080 176.153 176.094 -0.035 0.000 1.117 78 V CA -0.198 62.081 62.300 -0.034 0.000 1.014 78 V CB 1.814 33.613 31.823 -0.040 0.000 1.057 78 V HN 0.002 nan 8.190 nan 0.000 0.438 79 S N 2.092 117.775 115.700 -0.027 0.000 2.664 79 S HA 0.478 4.947 4.470 -0.000 0.000 0.245 79 S C 0.144 174.726 174.600 -0.029 0.000 1.019 79 S CA -0.198 57.986 58.200 -0.027 0.000 0.996 79 S CB -0.775 62.414 63.200 -0.017 0.000 0.878 79 S HN 0.795 nan 8.310 nan 0.000 0.493 80 I N -1.476 119.071 120.570 -0.039 0.000 2.797 80 I HA 0.665 4.835 4.170 -0.000 0.000 0.307 80 I C -2.956 173.095 176.117 -0.110 0.000 1.033 80 I CA -3.191 58.082 61.300 -0.044 0.000 1.071 80 I CB 1.186 39.180 38.000 -0.010 0.000 1.255 80 I HN -0.243 nan 8.210 nan 0.000 0.445 81 P HA 0.120 nan 4.420 nan 0.000 0.268 81 P C -0.710 176.294 177.300 -0.494 0.000 1.205 81 P CA -0.048 62.819 63.100 -0.388 0.000 0.771 81 P CB 1.039 32.371 31.700 -0.613 0.000 0.858 82 V N 2.328 121.973 119.914 -0.449 0.000 2.487 82 V HA 0.401 4.521 4.120 -0.000 0.000 0.298 82 V C 0.311 176.223 176.094 -0.302 0.000 1.028 82 V CA -0.361 61.751 62.300 -0.313 0.000 0.860 82 V CB 1.734 33.450 31.823 -0.177 0.000 0.991 82 V HN 0.606 nan 8.190 nan 0.000 0.427 83 S N 3.435 119.036 115.700 -0.164 0.000 2.501 83 S HA 0.755 5.225 4.470 -0.000 0.000 0.301 83 S C -1.037 173.595 174.600 0.053 0.000 1.096 83 S CA -0.496 57.716 58.200 0.021 0.000 1.063 83 S CB 1.763 65.107 63.200 0.240 0.000 1.042 83 S HN 0.719 nan 8.310 nan 0.000 0.494 84 V N 3.873 123.826 119.914 0.066 0.000 2.487 84 V HA 0.457 4.577 4.120 -0.000 0.000 0.298 84 V C -0.940 175.262 176.094 0.180 0.000 1.028 84 V CA -0.813 61.532 62.300 0.074 0.000 0.860 84 V CB 1.778 33.548 31.823 -0.088 0.000 0.991 84 V HN 1.001 nan 8.190 nan 0.000 0.427 85 D N 4.709 125.272 120.400 0.272 0.000 2.338 85 D HA 0.123 4.763 4.640 -0.000 0.000 0.255 85 D C 0.704 177.277 176.300 0.455 0.000 1.237 85 D CA 0.221 54.425 54.000 0.339 0.000 0.883 85 D CB 1.489 42.494 40.800 0.342 0.000 1.087 85 D HN 0.552 nan 8.370 nan 0.000 0.485 86 V N 0.959 121.130 119.914 0.429 0.000 3.249 86 V HA 0.265 4.384 4.120 -0.000 0.000 0.338 86 V C 0.860 177.289 176.094 0.558 0.000 1.363 86 V CA -0.265 62.391 62.300 0.592 0.000 1.205 86 V CB -1.286 30.840 31.823 0.505 0.000 1.164 86 V HN 0.687 nan 8.190 nan 0.000 0.458 87 E N 1.761 122.199 120.200 0.397 0.000 3.213 87 E HA -0.350 4.000 4.350 -0.000 0.000 0.374 87 E C 1.244 177.967 176.600 0.204 0.000 1.500 87 E CA 1.897 58.451 56.400 0.255 0.000 1.497 87 E CB -1.753 28.008 29.700 0.103 0.000 1.692 87 E HN 0.844 nan 8.360 nan 0.000 0.494 88 S N 0.682 116.467 115.700 0.142 0.000 2.556 88 S HA 0.421 4.891 4.470 -0.000 0.000 0.216 88 S C 1.179 175.743 174.600 -0.059 0.000 0.970 88 S CA 0.866 59.069 58.200 0.004 0.000 0.912 88 S CB 1.293 64.442 63.200 -0.086 0.000 0.790 88 S HN 1.269 nan 8.310 nan 0.000 0.504 89 G N 0.154 109.028 108.800 0.124 0.000 2.184 89 G HA2 -0.250 3.709 3.960 -0.000 0.000 0.206 89 G HA3 -0.250 3.709 3.960 -0.000 0.000 0.206 89 G C 0.213 175.225 174.900 0.186 0.000 0.995 89 G CA -0.257 44.953 45.100 0.183 0.000 0.651 89 G HN 0.515 nan 8.290 nan 0.000 0.511 90 Y N -1.008 119.286 120.300 -0.011 0.000 4.177 90 Y HA -0.118 4.432 4.550 -0.000 0.000 0.227 90 Y C 2.106 177.965 175.900 -0.068 0.000 1.154 90 Y CA 2.181 60.252 58.100 -0.049 0.000 1.887 90 Y CB -1.533 36.814 38.460 -0.188 0.000 1.594 90 Y HN 2.005 nan 8.280 nan 0.000 0.668 91 G N -0.770 108.062 108.800 0.053 0.000 2.155 91 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.257 91 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.257 91 G C 0.201 175.137 174.900 0.061 0.000 0.983 91 G CA 0.292 45.423 45.100 0.052 0.000 0.676 91 G HN 0.495 nan 8.290 nan 0.000 0.528 92 L N 1.261 122.517 121.223 0.056 0.000 2.379 92 L HA 0.568 4.908 4.340 -0.000 0.000 0.269 92 L C 1.495 178.424 176.870 0.098 0.000 1.084 92 L CA -0.249 54.605 54.840 0.023 0.000 0.802 92 L CB 1.367 43.369 42.059 -0.095 0.000 1.175 92 L HN 0.399 nan 8.230 nan 0.000 0.448 93 S N 0.930 116.643 115.700 0.023 0.000 2.579 93 S HA 0.154 4.623 4.470 -0.000 0.000 0.275 93 S C -1.926 172.592 174.600 -0.138 0.000 1.345 93 S CA -0.987 57.186 58.200 -0.044 0.000 1.031 93 S CB 0.921 64.088 63.200 -0.055 0.000 0.892 93 S HN 0.411 nan 8.310 nan 0.000 0.529 94 P HA -0.092 nan 4.420 nan 0.000 0.216 94 P C 1.487 178.683 177.300 -0.173 0.000 1.150 94 P CA 1.957 64.791 63.100 -0.444 0.000 0.843 94 P CB -0.188 31.119 31.700 -0.656 0.000 0.787 95 A N -0.521 122.219 122.820 -0.132 0.000 1.929 95 A HA -0.171 4.148 4.320 -0.000 0.000 0.216 95 A C 1.969 179.533 177.584 -0.033 0.000 1.176 95 A CA 1.781 53.777 52.037 -0.068 0.000 0.628 95 A CB -1.215 17.750 19.000 -0.058 0.000 0.816 95 A HN 0.070 nan 8.150 nan 0.000 0.444 96 D N -0.403 119.978 120.400 -0.032 0.000 2.117 96 D HA -0.100 4.539 4.640 -0.000 0.000 0.198 96 D C 1.850 178.157 176.300 0.011 0.000 0.982 96 D CA 1.010 55.005 54.000 -0.008 0.000 0.828 96 D CB -0.367 40.425 40.800 -0.014 0.000 0.967 96 D HN 0.322 nan 8.370 nan 0.000 0.464 97 L N 0.865 122.089 121.223 0.001 0.000 2.012 97 L HA -0.161 4.179 4.340 -0.000 0.000 0.210 97 L C 2.042 178.966 176.870 0.090 0.000 1.073 97 L CA 1.406 56.272 54.840 0.044 0.000 0.748 97 L CB -0.433 41.677 42.059 0.085 0.000 0.891 97 L HN -0.024 nan 8.230 nan 0.000 0.431 98 I N -0.128 120.471 120.570 0.049 0.000 2.226 98 I HA -0.263 3.906 4.170 -0.000 0.000 0.245 98 I C 2.674 178.816 176.117 0.041 0.000 1.100 98 I CA 1.453 62.780 61.300 0.044 0.000 1.374 98 I CB -1.760 36.248 38.000 0.014 0.000 1.057 98 I HN 0.386 nan 8.210 nan 0.000 0.413 99 A N 0.429 123.269 122.820 0.033 0.000 1.883 99 A HA -0.250 4.070 4.320 -0.000 0.000 0.217 99 A C 2.242 179.855 177.584 0.048 0.000 1.186 99 A CA 1.591 53.647 52.037 0.031 0.000 0.624 99 A CB -0.663 18.351 19.000 0.024 0.000 0.822 99 A HN 0.527 nan 8.150 nan 0.000 0.444 100 Q N -0.721 119.132 119.800 0.088 0.000 2.079 100 Q HA -0.158 4.182 4.340 -0.000 0.000 0.200 100 Q C 2.147 178.188 176.000 0.068 0.000 0.974 100 Q CA 1.670 57.545 55.803 0.120 0.000 0.840 100 Q CB -0.505 28.407 28.738 0.291 0.000 0.898 100 Q HN 0.936 nan 8.270 nan 0.000 0.430 101 I N -1.769 118.850 120.570 0.082 0.000 2.315 101 I HA -0.193 3.976 4.170 -0.000 0.000 0.248 101 I C 1.973 178.083 176.117 -0.011 0.000 1.117 101 I CA 1.359 62.670 61.300 0.017 0.000 1.404 101 I CB -0.478 37.551 38.000 0.049 0.000 1.071 101 I HN 0.008 nan 8.210 nan 0.000 0.419 102 L N 0.467 121.694 121.223 0.007 0.000 2.046 102 L HA -0.165 4.174 4.340 -0.000 0.000 0.208 102 L C 2.701 179.561 176.870 -0.017 0.000 1.077 102 L CA 1.710 56.547 54.840 -0.006 0.000 0.747 102 L CB -0.744 41.318 42.059 0.004 0.000 0.896 102 L HN 0.335 nan 8.230 nan 0.000 0.432 103 E N 0.758 120.951 120.200 -0.011 0.000 2.153 103 E HA -0.179 4.170 4.350 -0.000 0.000 0.194 103 E C 1.945 178.521 176.600 -0.040 0.000 0.988 103 E CA 1.341 57.730 56.400 -0.018 0.000 0.811 103 E CB -0.045 29.651 29.700 -0.006 0.000 0.746 103 E HN 0.369 nan 8.360 nan 0.000 0.466 104 A N -0.824 121.960 122.820 -0.059 0.000 2.238 104 A HA 0.354 4.673 4.320 -0.000 0.000 0.208 104 A C 1.788 179.321 177.584 -0.085 0.000 1.177 104 A CA 0.953 52.935 52.037 -0.092 0.000 0.804 104 A CB -0.568 18.341 19.000 -0.151 0.000 0.823 104 A HN 0.499 nan 8.150 nan 0.000 0.482 105 G N -2.164 106.596 108.800 -0.066 0.000 2.175 105 G HA2 0.089 4.048 3.960 -0.000 0.000 0.244 105 G HA3 0.089 4.048 3.960 -0.000 0.000 0.244 105 G C 0.433 175.286 174.900 -0.077 0.000 0.982 105 G CA 0.277 45.339 45.100 -0.064 0.000 0.641 105 G HN 1.554 nan 8.290 nan 0.000 0.527 106 A N -0.166 122.605 122.820 -0.081 0.000 2.351 106 A HA 0.760 5.080 4.320 -0.000 0.000 0.257 106 A C 1.386 178.932 177.584 -0.063 0.000 1.087 106 A CA 0.610 52.593 52.037 -0.090 0.000 0.798 106 A CB 1.138 20.088 19.000 -0.084 0.000 1.033 106 A HN 1.636 nan 8.150 nan 0.000 0.488 107 V N -0.624 119.238 119.914 -0.087 0.000 3.252 107 V HA 0.641 4.761 4.120 -0.000 0.000 0.320 107 V C 0.412 176.560 176.094 0.088 0.000 1.459 107 V CA 0.451 62.736 62.300 -0.024 0.000 1.095 107 V CB -0.336 31.455 31.823 -0.052 0.000 0.997 107 V HN 1.404 nan 8.190 nan 0.000 0.469 108 G N 0.888 109.739 108.800 0.084 0.000 2.698 108 G HA2 0.768 4.728 3.960 -0.000 0.000 0.293 108 G HA3 0.768 4.728 3.960 -0.000 0.000 0.293 108 G C -1.428 173.554 174.900 0.136 0.000 1.437 108 G CA -0.435 44.782 45.100 0.195 0.000 0.852 108 G HN 0.818 nan 8.290 nan 0.000 0.499 109 I N -1.821 118.835 120.570 0.144 0.000 2.994 109 I HA 0.665 4.835 4.170 -0.000 0.000 0.306 109 I C -1.544 174.680 176.117 0.178 0.000 1.195 109 I CA -1.392 60.004 61.300 0.160 0.000 1.001 109 I CB 2.682 40.781 38.000 0.165 0.000 1.244 109 I HN 0.212 nan 8.210 nan 0.000 0.437 110 N N 2.708 121.540 118.700 0.220 0.000 2.399 110 N HA 0.686 5.425 4.740 -0.000 0.000 0.295 110 N C -1.140 174.520 175.510 0.249 0.000 1.048 110 N CA -0.498 52.702 53.050 0.250 0.000 0.886 110 N CB 2.410 41.086 38.487 0.314 0.000 1.185 110 N HN 0.487 nan 8.380 nan 0.000 0.487 111 V N 1.357 121.411 119.914 0.233 0.000 2.525 111 V HA 0.341 4.460 4.120 -0.000 0.000 0.299 111 V C 0.046 176.299 176.094 0.266 0.000 1.034 111 V CA -0.881 61.552 62.300 0.221 0.000 0.863 111 V CB 1.564 33.502 31.823 0.193 0.000 0.999 111 V HN 0.716 nan 8.190 nan 0.000 0.423 112 E N 2.566 122.877 120.200 0.185 0.000 2.239 112 E HA 0.447 4.797 4.350 -0.000 0.000 0.261 112 E C -0.515 175.992 176.600 -0.155 0.000 1.016 112 E CA -0.642 55.794 56.400 0.060 0.000 0.882 112 E CB 1.544 31.255 29.700 0.019 0.000 1.190 112 E HN 0.630 nan 8.360 nan 0.000 0.415 113 D N 0.462 120.572 120.400 -0.483 0.000 2.339 113 D HA 0.042 4.681 4.640 -0.000 0.000 0.217 113 D C 0.262 176.365 176.300 -0.329 0.000 1.050 113 D CA -0.202 53.395 54.000 -0.671 0.000 0.856 113 D CB 0.085 40.387 40.800 -0.829 0.000 0.922 113 D HN 0.125 nan 8.370 nan 0.000 0.518 114 V N 1.565 121.310 119.914 -0.282 0.000 2.385 114 V HA 0.164 4.284 4.120 -0.000 0.000 0.269 114 V C 0.199 176.009 176.094 -0.474 0.000 1.043 114 V CA -0.825 61.279 62.300 -0.327 0.000 0.906 114 V CB 1.715 33.346 31.823 -0.320 0.000 0.995 114 V HN -0.048 nan 8.190 nan 0.000 0.467 115 V N 6.208 125.905 119.914 -0.362 0.000 2.322 115 V HA 0.185 4.305 4.120 -0.000 0.000 0.258 115 V C 1.333 177.244 176.094 -0.305 0.000 1.074 115 V CA -0.371 61.751 62.300 -0.297 0.000 0.909 115 V CB -0.074 31.651 31.823 -0.164 0.000 1.090 115 V HN 0.889 nan 8.190 nan 0.000 0.486 116 H N 2.701 121.696 119.070 -0.125 0.000 2.423 116 H HA -0.099 4.457 4.556 -0.000 0.000 0.297 116 H C 2.246 177.509 175.328 -0.107 0.000 1.075 116 H CA 1.703 57.675 56.048 -0.126 0.000 1.342 116 H CB 0.126 29.785 29.762 -0.172 0.000 1.395 116 H HN 0.744 nan 8.280 nan 0.000 0.530 117 S N 0.422 116.119 115.700 -0.005 0.000 2.607 117 S HA -0.023 4.447 4.470 -0.000 0.000 0.224 117 S C 0.843 175.431 174.600 -0.020 0.000 0.969 117 S CA 0.198 58.391 58.200 -0.012 0.000 0.927 117 S CB 0.002 63.195 63.200 -0.011 0.000 0.772 117 S HN 0.407 nan 8.310 nan 0.000 0.533 118 E N 0.818 120.993 120.200 -0.042 0.000 3.646 118 E HA 0.408 4.758 4.350 -0.000 0.000 0.211 118 E C 0.400 176.968 176.600 -0.053 0.000 1.034 118 E CA -0.295 56.080 56.400 -0.042 0.000 1.341 118 E CB 0.372 30.046 29.700 -0.043 0.000 1.202 118 E HN 0.478 nan 8.360 nan 0.000 0.447 119 G N 2.617 111.391 108.800 -0.044 0.000 2.225 119 G HA2 -0.402 3.558 3.960 -0.000 0.000 0.267 119 G HA3 -0.402 3.558 3.960 -0.000 0.000 0.267 119 G C 0.413 175.272 174.900 -0.069 0.000 1.024 119 G CA 0.697 45.770 45.100 -0.045 0.000 0.784 119 G HN 0.443 nan 8.290 nan 0.000 0.507 120 K N -2.001 118.334 120.400 -0.107 0.000 3.160 120 K HA -0.239 4.080 4.320 -0.000 0.000 0.280 120 K C 0.946 177.453 176.600 -0.154 0.000 1.154 120 K CA 1.117 57.300 56.287 -0.173 0.000 0.822 120 K CB -0.725 31.702 32.500 -0.122 0.000 1.239 120 K HN 0.845 nan 8.250 nan 0.000 0.489 121 R N 1.220 121.643 120.500 -0.128 0.000 2.583 121 R HA 0.055 4.395 4.340 -0.000 0.000 0.274 121 R C -0.176 176.047 176.300 -0.127 0.000 0.998 121 R CA 0.060 56.095 56.100 -0.108 0.000 1.081 121 R CB 0.550 30.802 30.300 -0.080 0.000 0.940 121 R HN 0.023 nan 8.270 nan 0.000 0.413 122 V N 6.403 126.253 119.914 -0.107 0.000 2.406 122 V HA 0.219 4.339 4.120 -0.000 0.000 0.272 122 V C 0.760 176.822 176.094 -0.053 0.000 1.043 122 V CA -0.393 61.853 62.300 -0.090 0.000 0.915 122 V CB 0.996 32.778 31.823 -0.069 0.000 0.988 122 V HN 0.804 nan 8.190 nan 0.000 0.466 123 R N 3.079 123.538 120.500 -0.069 0.000 2.679 123 R HA 0.154 4.494 4.340 -0.000 0.000 0.268 123 R C 0.270 176.590 176.300 0.034 0.000 1.044 123 R CA -0.204 55.886 56.100 -0.017 0.000 1.105 123 R CB 0.732 31.026 30.300 -0.009 0.000 0.989 123 R HN 0.708 nan 8.270 nan 0.000 0.447 124 E N 0.580 120.814 120.200 0.057 0.000 2.418 124 E HA -0.034 4.316 4.350 -0.000 0.000 0.261 124 E C 0.912 177.568 176.600 0.093 0.000 1.070 124 E CA 0.015 56.462 56.400 0.078 0.000 0.931 124 E CB 0.672 30.411 29.700 0.064 0.000 0.954 124 E HN 0.677 nan 8.360 nan 0.000 0.439 125 A N 2.297 125.167 122.820 0.082 0.000 1.883 125 A HA -0.289 4.031 4.320 -0.000 0.000 0.217 125 A C 2.091 179.733 177.584 0.096 0.000 1.186 125 A CA 1.873 53.956 52.037 0.076 0.000 0.624 125 A CB -0.393 18.623 19.000 0.027 0.000 0.822 125 A HN 0.586 nan 8.150 nan 0.000 0.444 126 Q N -0.273 119.570 119.800 0.072 0.000 2.123 126 Q HA -0.122 4.218 4.340 -0.000 0.000 0.199 126 Q C 1.949 177.998 176.000 0.082 0.000 0.966 126 Q CA 1.868 57.710 55.803 0.064 0.000 0.845 126 Q CB -0.322 28.442 28.738 0.045 0.000 0.907 126 Q HN 0.775 nan 8.270 nan 0.000 0.439 127 E N -1.171 119.086 120.200 0.095 0.000 2.085 127 E HA -0.302 4.048 4.350 -0.000 0.000 0.194 127 E C 1.633 178.335 176.600 0.171 0.000 0.994 127 E CA 1.405 57.872 56.400 0.113 0.000 0.801 127 E CB -0.183 29.576 29.700 0.099 0.000 0.743 127 E HN 0.555 nan 8.360 nan 0.000 0.453 128 H N -0.091 119.016 119.070 0.062 0.000 2.357 128 H HA 0.059 4.614 4.556 -0.000 0.000 0.301 128 H C 1.793 177.183 175.328 0.103 0.000 1.082 128 H CA 1.953 58.042 56.048 0.068 0.000 1.342 128 H CB -0.325 29.452 29.762 0.025 0.000 1.389 128 H HN 0.244 nan 8.280 nan 0.000 0.511 129 A N 0.434 123.279 122.820 0.043 0.000 1.940 129 A HA -0.184 4.136 4.320 -0.000 0.000 0.219 129 A C 2.007 179.588 177.584 -0.005 0.000 1.176 129 A CA 1.933 53.958 52.037 -0.020 0.000 0.631 129 A CB -0.420 18.593 19.000 0.020 0.000 0.814 129 A HN 0.512 nan 8.150 nan 0.000 0.446 130 D N -1.887 118.536 120.400 0.038 0.000 2.144 130 D HA -0.124 4.516 4.640 -0.000 0.000 0.200 130 D C 1.616 177.937 176.300 0.034 0.000 0.978 130 D CA 1.211 55.231 54.000 0.034 0.000 0.833 130 D CB -0.416 40.412 40.800 0.046 0.000 0.961 130 D HN 0.595 nan 8.370 nan 0.000 0.470 131 Y N 1.340 121.613 120.300 -0.046 0.000 2.128 131 Y HA -0.207 4.343 4.550 -0.001 0.000 0.284 131 Y C 2.129 177.982 175.900 -0.078 0.000 1.154 131 Y CA 1.249 59.321 58.100 -0.047 0.000 1.149 131 Y CB -0.129 38.317 38.460 -0.024 0.000 0.976 131 Y HN -0.114 nan 8.280 nan 0.000 0.505 132 I N 0.106 120.715 120.570 0.066 0.000 2.226 132 I HA -0.283 3.887 4.170 -0.000 0.000 0.245 132 I C 2.636 178.736 176.117 -0.029 0.000 1.100 132 I CA 1.492 62.794 61.300 0.004 0.000 1.374 132 I CB -2.024 35.931 38.000 -0.075 0.000 1.057 132 I HN 0.335 nan 8.210 nan 0.000 0.413 133 A N 0.986 123.785 122.820 -0.035 0.000 1.902 133 A HA -0.124 4.196 4.320 -0.000 0.000 0.217 133 A C 2.572 180.121 177.584 -0.058 0.000 1.181 133 A CA 2.049 54.064 52.037 -0.037 0.000 0.623 133 A CB -0.781 18.204 19.000 -0.025 0.000 0.818 133 A HN 0.411 nan 8.150 nan 0.000 0.443 134 A N -0.317 122.446 122.820 -0.094 0.000 1.930 134 A HA 0.204 4.524 4.320 -0.000 0.000 0.217 134 A C 2.460 179.962 177.584 -0.138 0.000 1.175 134 A CA 1.930 53.890 52.037 -0.129 0.000 0.627 134 A CB -0.876 18.011 19.000 -0.189 0.000 0.815 134 A HN 1.014 nan 8.150 nan 0.000 0.443 135 A N -0.097 122.634 122.820 -0.149 0.000 1.898 135 A HA -0.109 4.211 4.320 -0.000 0.000 0.216 135 A C 2.173 179.731 177.584 -0.042 0.000 1.181 135 A CA 2.000 53.982 52.037 -0.091 0.000 0.620 135 A CB -0.413 18.567 19.000 -0.034 0.000 0.819 135 A HN 0.459 nan 8.150 nan 0.000 0.442 136 R N -0.033 120.446 120.500 -0.035 0.000 2.073 136 R HA -0.177 4.163 4.340 -0.000 0.000 0.234 136 R C 2.263 178.548 176.300 -0.025 0.000 1.134 136 R CA 2.176 58.263 56.100 -0.023 0.000 0.952 136 R CB -0.788 29.499 30.300 -0.021 0.000 0.850 136 R HN 0.515 nan 8.270 nan 0.000 0.433 137 Q N 0.108 119.887 119.800 -0.035 0.000 2.077 137 Q HA -0.135 4.205 4.340 -0.000 0.000 0.206 137 Q C 1.875 177.857 176.000 -0.030 0.000 0.989 137 Q CA 2.723 58.506 55.803 -0.032 0.000 0.853 137 Q CB -0.723 27.992 28.738 -0.039 0.000 0.907 137 Q HN 0.414 nan 8.270 nan 0.000 0.418 138 A N 0.197 122.995 122.820 -0.038 0.000 1.902 138 A HA 0.002 4.322 4.320 -0.000 0.000 0.217 138 A C 2.325 179.899 177.584 -0.016 0.000 1.181 138 A CA 1.978 53.997 52.037 -0.030 0.000 0.623 138 A CB -1.250 17.726 19.000 -0.040 0.000 0.818 138 A HN 0.579 nan 8.150 nan 0.000 0.443 139 A N 0.138 122.951 122.820 -0.012 0.000 1.877 139 A HA -0.200 4.120 4.320 -0.000 0.000 0.216 139 A C 1.780 179.362 177.584 -0.003 0.000 1.186 139 A CA 1.960 53.996 52.037 -0.002 0.000 0.620 139 A CB -0.655 18.347 19.000 0.003 0.000 0.822 139 A HN 0.452 nan 8.150 nan 0.000 0.443 140 D N -0.292 120.104 120.400 -0.007 0.000 2.123 140 D HA -0.115 4.525 4.640 -0.000 0.000 0.196 140 D C 2.040 178.336 176.300 -0.006 0.000 0.992 140 D CA 1.486 55.483 54.000 -0.007 0.000 0.833 140 D CB -0.469 40.325 40.800 -0.010 0.000 0.954 140 D HN 0.212 nan 8.370 nan 0.000 0.455 141 V N 1.167 121.075 119.914 -0.009 0.000 2.427 141 V HA -0.188 3.932 4.120 -0.000 0.000 0.248 141 V C 2.408 178.499 176.094 -0.006 0.000 1.051 141 V CA 1.674 63.969 62.300 -0.009 0.000 1.048 141 V CB -0.698 31.118 31.823 -0.012 0.000 0.666 141 V HN 0.194 nan 8.190 nan 0.000 0.456 142 A N -0.438 122.379 122.820 -0.005 0.000 2.121 142 A HA 0.240 4.560 4.320 -0.000 0.000 0.218 142 A C 1.977 179.561 177.584 -0.000 0.000 1.154 142 A CA 1.232 53.268 52.037 -0.002 0.000 0.679 142 A CB -0.694 18.306 19.000 0.000 0.000 0.795 142 A HN 1.353 nan 8.150 nan 0.000 0.458 143 G N -1.776 107.024 108.800 0.000 0.000 2.171 143 G HA2 -0.107 3.852 3.960 -0.000 0.000 0.238 143 G HA3 -0.107 3.852 3.960 -0.000 0.000 0.238 143 G C -0.118 174.785 174.900 0.005 0.000 1.039 143 G CA 0.145 45.246 45.100 0.002 0.000 0.759 143 G HN 1.023 nan 8.290 nan 0.000 0.501 144 V N 0.118 120.036 119.914 0.007 0.000 2.588 144 V HA 0.406 4.526 4.120 -0.000 0.000 0.304 144 V C -0.136 175.969 176.094 0.018 0.000 1.042 144 V CA -1.022 61.286 62.300 0.013 0.000 0.877 144 V CB 1.997 33.828 31.823 0.013 0.000 0.996 144 V HN 0.195 nan 8.190 nan 0.000 0.425 145 D N 2.996 123.412 120.400 0.026 0.000 3.032 145 D HA 0.099 4.739 4.640 -0.000 0.000 0.241 145 D C 0.315 176.642 176.300 0.044 0.000 1.196 145 D CA 0.195 54.213 54.000 0.029 0.000 0.927 145 D CB 0.649 41.469 40.800 0.035 0.000 1.129 145 D HN 0.274 nan 8.370 nan 0.000 0.458 146 V N 1.171 121.109 119.914 0.039 0.000 2.557 146 V HA -0.100 4.020 4.120 -0.000 0.000 0.301 146 V C 0.980 177.094 176.094 0.033 0.000 1.026 146 V CA -0.057 62.276 62.300 0.056 0.000 1.137 146 V CB 1.139 32.987 31.823 0.042 0.000 0.917 146 V HN 0.053 nan 8.190 nan 0.000 0.484 147 V N 7.575 127.524 119.914 0.059 0.000 2.338 147 V HA 0.236 4.355 4.120 -0.000 0.000 0.255 147 V C 0.297 176.366 176.094 -0.041 0.000 1.082 147 V CA -0.042 62.194 62.300 -0.106 0.000 0.951 147 V CB 0.133 31.692 31.823 -0.439 0.000 1.102 147 V HN 0.604 nan 8.190 nan 0.000 0.489 148 I N 4.602 125.151 120.570 -0.034 0.000 2.363 148 I HA 0.201 4.370 4.170 -0.000 0.000 0.292 148 I C 0.511 176.628 176.117 0.000 0.000 1.075 148 I CA 0.048 61.357 61.300 0.015 0.000 1.333 148 I CB 0.522 38.538 38.000 0.026 0.000 1.415 148 I HN 0.456 nan 8.210 nan 0.000 0.502 149 N N 5.883 124.610 118.700 0.045 0.000 2.500 149 N HA 0.253 4.992 4.740 -0.000 0.000 0.236 149 N C -0.054 175.541 175.510 0.142 0.000 1.022 149 N CA -0.262 52.831 53.050 0.072 0.000 0.935 149 N CB 1.170 39.709 38.487 0.086 0.000 1.147 149 N HN 0.675 nan 8.380 nan 0.000 0.512 150 G N 2.919 111.792 108.800 0.122 0.000 2.365 150 G HA2 0.172 4.132 3.960 -0.000 0.000 0.293 150 G HA3 0.172 4.132 3.960 -0.000 0.000 0.293 150 G C -0.006 175.029 174.900 0.224 0.000 1.128 150 G CA -0.508 44.679 45.100 0.145 0.000 0.971 150 G HN 0.632 nan 8.290 nan 0.000 0.422 151 R N 1.694 122.359 120.500 0.274 0.000 2.349 151 R HA 0.529 4.869 4.340 -0.000 0.000 0.299 151 R C -0.607 175.780 176.300 0.146 0.000 1.027 151 R CA -0.420 55.805 56.100 0.208 0.000 0.958 151 R CB 1.215 31.609 30.300 0.156 0.000 1.047 151 R HN 0.390 nan 8.270 nan 0.000 0.468 152 T N 1.753 116.335 114.554 0.046 0.000 2.841 152 T HA 0.220 4.570 4.350 -0.000 0.000 0.283 152 T C -0.305 174.358 174.700 -0.062 0.000 1.000 152 T CA -0.829 61.253 62.100 -0.030 0.000 0.977 152 T CB 1.205 70.063 68.868 -0.017 0.000 0.979 152 T HN 0.631 nan 8.240 nan 0.000 0.446 153 D N 3.277 123.638 120.400 -0.065 0.000 2.328 153 D HA 0.223 4.863 4.640 -0.000 0.000 0.221 153 D C 1.952 178.272 176.300 0.033 0.000 1.072 153 D CA 0.232 54.212 54.000 -0.034 0.000 0.850 153 D CB 0.163 40.939 40.800 -0.039 0.000 0.922 153 D HN 0.652 nan 8.370 nan 0.000 0.516 154 A N 0.575 123.416 122.820 0.034 0.000 1.903 154 A HA -0.228 4.092 4.320 -0.000 0.000 0.219 154 A C 2.367 180.018 177.584 0.113 0.000 1.191 154 A CA 1.548 53.636 52.037 0.086 0.000 0.638 154 A CB -0.753 18.121 19.000 -0.210 0.000 0.823 154 A HN 0.199 nan 8.150 nan 0.000 0.451 155 V N -0.231 119.708 119.914 0.042 0.000 2.358 155 V HA -0.258 3.861 4.120 -0.000 0.000 0.246 155 V C 2.446 178.573 176.094 0.055 0.000 1.047 155 V CA 2.347 64.675 62.300 0.048 0.000 1.035 155 V CB -0.683 31.160 31.823 0.033 0.000 0.658 155 V HN 0.542 nan 8.190 nan 0.000 0.452 156 K N -0.220 120.205 120.400 0.041 0.000 2.057 156 K HA -0.076 4.244 4.320 -0.000 0.000 0.206 156 K C 2.123 178.746 176.600 0.037 0.000 1.050 156 K CA 1.244 57.549 56.287 0.030 0.000 0.935 156 K CB -0.285 32.222 32.500 0.012 0.000 0.715 156 K HN 0.345 nan 8.250 nan 0.000 0.439 157 L N 0.252 121.511 121.223 0.061 0.000 2.046 157 L HA -0.127 4.213 4.340 -0.000 0.000 0.208 157 L C 1.276 178.171 176.870 0.042 0.000 1.077 157 L CA 1.021 55.886 54.840 0.043 0.000 0.747 157 L CB -0.869 41.233 42.059 0.072 0.000 0.896 157 L HN 0.450 nan 8.230 nan 0.000 0.432 158 G N -1.387 107.478 108.800 0.109 0.000 2.741 158 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.222 158 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.222 158 G C 0.610 175.555 174.900 0.074 0.000 1.364 158 G CA -0.047 45.103 45.100 0.083 0.000 0.866 158 G HN 0.335 nan 8.290 nan 0.000 0.555 159 A N -1.266 121.584 122.820 0.050 0.000 2.076 159 A HA 0.038 4.358 4.320 -0.000 0.000 0.220 159 A C 1.958 179.538 177.584 -0.007 0.000 1.160 159 A CA 2.463 54.523 52.037 0.038 0.000 0.653 159 A CB -0.388 18.628 19.000 0.028 0.000 0.801 159 A HN 0.692 nan 8.150 nan 0.000 0.455 160 D N -0.690 119.691 120.400 -0.032 0.000 2.264 160 D HA -0.048 4.592 4.640 -0.000 0.000 0.208 160 D C 1.788 178.007 176.300 -0.135 0.000 0.966 160 D CA 1.268 55.228 54.000 -0.067 0.000 0.864 160 D CB 0.130 40.893 40.800 -0.062 0.000 0.933 160 D HN 0.321 nan 8.370 nan 0.000 0.499 161 V N -0.747 119.043 119.914 -0.207 0.000 2.908 161 V HA 0.109 4.228 4.120 -0.000 0.000 0.240 161 V C 0.134 175.861 176.094 -0.612 0.000 1.117 161 V CA 0.498 62.510 62.300 -0.481 0.000 1.133 161 V CB 0.303 31.724 31.823 -0.670 0.000 0.857 161 V HN -0.101 nan 8.190 nan 0.000 0.478 162 F N 0.104 120.044 119.950 -0.017 0.000 2.520 162 F HA 0.621 5.148 4.527 -0.000 0.000 0.322 162 F C 1.204 176.999 175.800 -0.008 0.000 1.103 162 F CA -0.559 57.434 58.000 -0.013 0.000 0.926 162 F CB 1.271 40.263 39.000 -0.013 0.000 1.154 162 F HN 0.012 nan 8.300 nan 0.000 0.453 163 E N 0.758 121.063 120.200 0.175 0.000 2.085 163 E HA -0.174 4.176 4.350 -0.000 0.000 0.194 163 E C 0.369 177.024 176.600 0.091 0.000 0.994 163 E CA 2.044 58.503 56.400 0.097 0.000 0.801 163 E CB -0.177 29.566 29.700 0.071 0.000 0.743 163 E HN 0.501 nan 8.360 nan 0.000 0.453 164 D N -0.420 120.041 120.400 0.102 0.000 2.378 164 D HA 0.313 4.953 4.640 -0.000 0.000 0.265 164 D C -2.856 173.473 176.300 0.048 0.000 1.229 164 D CA -2.334 51.702 54.000 0.060 0.000 0.914 164 D CB 1.288 42.106 40.800 0.030 0.000 1.140 164 D HN -0.013 nan 8.370 nan 0.000 0.516 168 E N 2.097 122.187 120.200 -0.184 0.000 2.072 168 E HA -0.080 4.270 4.350 -0.000 0.000 0.191 168 E C 2.054 178.490 176.600 -0.274 0.000 0.985 168 E CA 2.135 58.329 56.400 -0.342 0.000 0.801 168 E CB -0.236 28.984 29.700 -0.801 0.000 0.750 168 E HN 0.617 nan 8.360 nan 0.000 0.452 169 A N 0.537 123.234 122.820 -0.206 0.000 1.908 169 A HA -0.177 4.142 4.320 -0.000 0.000 0.218 169 A C 2.342 179.884 177.584 -0.069 0.000 1.181 169 A CA 1.690 53.655 52.037 -0.121 0.000 0.627 169 A CB -0.794 18.168 19.000 -0.063 0.000 0.818 169 A HN 0.367 nan 8.150 nan 0.000 0.445 170 I N -0.481 120.054 120.570 -0.058 0.000 2.179 170 I HA -0.286 3.883 4.170 -0.000 0.000 0.242 170 I C 2.529 178.627 176.117 -0.032 0.000 1.088 170 I CA 1.909 63.190 61.300 -0.032 0.000 1.357 170 I CB -0.267 37.718 38.000 -0.024 0.000 1.051 170 I HN 0.411 nan 8.210 nan 0.000 0.409 171 K N 1.238 121.606 120.400 -0.053 0.000 2.020 171 K HA -0.233 4.087 4.320 -0.000 0.000 0.212 171 K C 2.347 178.928 176.600 -0.031 0.000 1.050 171 K CA 1.693 57.953 56.287 -0.045 0.000 0.929 171 K CB -0.075 32.384 32.500 -0.067 0.000 0.714 171 K HN 0.215 nan 8.250 nan 0.000 0.443 172 R N 0.602 121.074 120.500 -0.046 0.000 2.066 172 R HA -0.093 4.247 4.340 -0.000 0.000 0.232 172 R C 2.576 178.893 176.300 0.028 0.000 1.131 172 R CA 1.795 57.892 56.100 -0.005 0.000 0.955 172 R CB -0.590 29.695 30.300 -0.027 0.000 0.851 172 R HN 0.487 nan 8.270 nan 0.000 0.432 173 I N -0.718 119.864 120.570 0.019 0.000 2.394 173 I HA -0.188 3.981 4.170 -0.000 0.000 0.251 173 I C 1.719 177.850 176.117 0.023 0.000 1.136 173 I CA 1.468 62.789 61.300 0.035 0.000 1.425 173 I CB -0.256 37.767 38.000 0.038 0.000 1.079 173 I HN -0.042 nan 8.210 nan 0.000 0.425 174 K N 1.270 121.677 120.400 0.011 0.000 2.026 174 K HA 0.026 4.346 4.320 -0.000 0.000 0.208 174 K C 1.218 177.824 176.600 0.010 0.000 1.048 174 K CA 1.027 57.319 56.287 0.007 0.000 0.929 174 K CB -0.273 32.227 32.500 0.001 0.000 0.713 174 K HN 0.326 nan 8.250 nan 0.000 0.439 178 Q N 0.656 120.456 119.800 0.001 0.000 2.170 178 Q HA 0.037 4.377 4.340 -0.000 0.000 0.203 178 Q C 1.902 177.900 176.000 -0.004 0.000 0.976 178 Q CA 1.502 57.305 55.803 -0.001 0.000 0.858 178 Q CB 0.032 28.771 28.738 0.001 0.000 0.907 178 Q HN 0.315 nan 8.270 nan 0.000 0.433 179 A N 0.012 122.828 122.820 -0.005 0.000 2.209 179 A HA 0.187 4.506 4.320 -0.000 0.000 0.212 179 A C 1.490 179.066 177.584 -0.014 0.000 1.158 179 A CA 1.015 53.045 52.037 -0.011 0.000 0.742 179 A CB -0.277 18.712 19.000 -0.017 0.000 0.790 179 A HN 0.478 nan 8.150 nan 0.000 0.472 180 G N -2.504 106.289 108.800 -0.012 0.000 2.154 180 G HA2 0.191 4.150 3.960 -0.000 0.000 0.186 180 G HA3 0.191 4.150 3.960 -0.000 0.000 0.186 180 G C 0.299 175.189 174.900 -0.017 0.000 1.000 180 G CA 0.065 45.156 45.100 -0.015 0.000 0.664 180 G HN 1.489 nan 8.290 nan 0.000 0.513 181 A N -0.072 122.739 122.820 -0.014 0.000 2.477 181 A HA 0.666 4.986 4.320 -0.000 0.000 0.246 181 A C 1.211 178.777 177.584 -0.030 0.000 1.078 181 A CA 0.718 52.746 52.037 -0.015 0.000 0.770 181 A CB 0.211 19.212 19.000 0.002 0.000 1.011 181 A HN 0.460 nan 8.150 nan 0.000 0.494 182 R N 0.412 120.874 120.500 -0.065 0.000 2.334 182 R HA 0.202 4.542 4.340 -0.000 0.000 0.216 182 R C 0.207 176.443 176.300 -0.106 0.000 0.905 182 R CA 0.710 56.750 56.100 -0.100 0.000 1.064 182 R CB 0.335 30.535 30.300 -0.166 0.000 1.046 182 R HN 0.670 nan 8.270 nan 0.000 0.508 183 S N -0.292 115.366 115.700 -0.071 0.000 2.565 183 S HA 0.499 4.968 4.470 -0.000 0.000 0.269 183 S C -1.327 173.291 174.600 0.029 0.000 1.153 183 S CA -0.779 57.412 58.200 -0.015 0.000 0.835 183 S CB 1.724 64.907 63.200 -0.029 0.000 1.122 183 S HN -0.014 nan 8.310 nan 0.000 0.462 184 V N 1.353 121.303 119.914 0.061 0.000 2.962 184 V HA 0.815 4.935 4.120 -0.000 0.000 0.313 184 V C -1.743 174.467 176.094 0.195 0.000 1.099 184 V CA -0.670 61.699 62.300 0.116 0.000 0.971 184 V CB 1.877 33.753 31.823 0.089 0.000 1.028 184 V HN 0.946 nan 8.190 nan 0.000 0.430 185 Y N 4.736 125.073 120.300 0.062 0.000 2.544 185 Y HA 0.592 5.142 4.550 -0.000 0.000 0.347 185 Y C -2.902 173.040 175.900 0.070 0.000 1.089 185 Y CA -3.005 55.137 58.100 0.070 0.000 1.230 185 Y CB 2.060 40.572 38.460 0.088 0.000 1.101 185 Y HN 0.617 nan 8.280 nan 0.000 0.641 186 P HA 0.143 nan 4.420 nan 0.000 0.266 186 P C 0.008 177.325 177.300 0.029 0.000 1.586 186 P CA 0.196 63.334 63.100 0.062 0.000 1.088 186 P CB 0.648 32.389 31.700 0.070 0.000 1.584 187 V N 0.430 120.268 119.914 -0.126 0.000 3.096 187 V HA 0.600 4.720 4.120 -0.000 0.000 0.306 187 V C 1.339 177.425 176.094 -0.013 0.000 1.088 187 V CA 0.547 62.757 62.300 -0.151 0.000 1.129 187 V CB -0.188 31.439 31.823 -0.327 0.000 1.014 187 V HN 0.767 nan 8.190 nan 0.000 0.486 188 G N 1.980 110.805 108.800 0.041 0.000 2.144 188 G HA2 -0.162 3.797 3.960 -0.000 0.000 0.218 188 G HA3 -0.162 3.797 3.960 -0.000 0.000 0.218 188 G C -0.206 174.735 174.900 0.067 0.000 0.988 188 G CA 0.022 45.150 45.100 0.045 0.000 0.659 188 G HN 0.909 nan 8.290 nan 0.000 0.522 189 L N 0.787 122.092 121.223 0.137 0.000 2.418 189 L HA 0.590 4.929 4.340 -0.000 0.000 0.265 189 L C 1.529 178.450 176.870 0.085 0.000 1.143 189 L CA 0.397 55.336 54.840 0.164 0.000 0.809 189 L CB 1.468 43.687 42.059 0.267 0.000 1.124 189 L HN 0.422 nan 8.230 nan 0.000 0.456 190 S N -1.927 113.814 115.700 0.068 0.000 2.744 190 S HA 0.100 4.570 4.470 -0.000 0.000 0.265 190 S C 0.329 174.954 174.600 0.041 0.000 1.065 190 S CA 0.065 58.244 58.200 -0.034 0.000 1.191 190 S CB 0.470 63.645 63.200 -0.041 0.000 1.150 190 S HN 0.754 nan 8.310 nan 0.000 0.646 191 T N -1.554 113.061 114.554 0.102 0.000 2.907 191 T HA 0.826 5.176 4.350 -0.000 0.000 0.292 191 T C 1.184 175.945 174.700 0.102 0.000 1.043 191 T CA -0.140 62.011 62.100 0.084 0.000 1.003 191 T CB 1.525 70.424 68.868 0.050 0.000 1.084 191 T HN 0.260 nan 8.240 nan 0.000 0.483 192 A N 0.824 123.690 122.820 0.076 0.000 1.940 192 A HA -0.067 4.253 4.320 -0.000 0.000 0.219 192 A C 2.154 179.763 177.584 0.043 0.000 1.176 192 A CA 2.009 54.081 52.037 0.058 0.000 0.631 192 A CB -1.084 17.941 19.000 0.042 0.000 0.814 192 A HN 1.026 nan 8.150 nan 0.000 0.446 193 E N -0.327 119.896 120.200 0.038 0.000 2.077 193 E HA -0.271 4.079 4.350 -0.000 0.000 0.193 193 E C 2.165 178.784 176.600 0.032 0.000 0.989 193 E CA 1.455 57.873 56.400 0.029 0.000 0.800 193 E CB -0.182 29.533 29.700 0.025 0.000 0.746 193 E HN 0.777 nan 8.360 nan 0.000 0.452 194 Q N -0.037 119.789 119.800 0.043 0.000 2.061 194 Q HA -0.173 4.167 4.340 -0.000 0.000 0.204 194 Q C 2.373 178.399 176.000 0.044 0.000 0.984 194 Q CA 1.910 57.741 55.803 0.046 0.000 0.846 194 Q CB -0.044 28.734 28.738 0.066 0.000 0.902 194 Q HN 0.216 nan 8.270 nan 0.000 0.421 195 V N 1.100 121.044 119.914 0.050 0.000 2.295 195 V HA -0.292 3.828 4.120 -0.000 0.000 0.246 195 V C 2.206 178.308 176.094 0.013 0.000 1.049 195 V CA 2.188 64.503 62.300 0.026 0.000 1.024 195 V CB -0.625 31.200 31.823 0.003 0.000 0.648 195 V HN 0.434 nan 8.190 nan 0.000 0.447 196 E N 0.148 120.357 120.200 0.014 0.000 2.077 196 E HA -0.250 4.100 4.350 -0.000 0.000 0.193 196 E C 2.454 179.059 176.600 0.009 0.000 0.989 196 E CA 1.339 57.744 56.400 0.009 0.000 0.800 196 E CB -0.061 29.645 29.700 0.010 0.000 0.746 196 E HN 0.522 nan 8.360 nan 0.000 0.452 197 R N -0.084 120.423 120.500 0.012 0.000 2.096 197 R HA -0.115 4.225 4.340 -0.000 0.000 0.235 197 R C 2.532 178.838 176.300 0.009 0.000 1.127 197 R CA 1.299 57.404 56.100 0.010 0.000 0.968 197 R CB -0.196 30.110 30.300 0.011 0.000 0.861 197 R HN 0.256 nan 8.270 nan 0.000 0.440 198 L N -0.344 120.888 121.223 0.014 0.000 2.095 198 L HA -0.104 4.236 4.340 -0.000 0.000 0.204 198 L C 2.331 179.208 176.870 0.013 0.000 1.080 198 L CA 0.636 55.485 54.840 0.016 0.000 0.759 198 L CB -0.337 41.738 42.059 0.028 0.000 0.914 198 L HN -0.020 nan 8.230 nan 0.000 0.439 199 V N 0.057 119.976 119.914 0.008 0.000 2.324 199 V HA -0.336 3.784 4.120 -0.000 0.000 0.250 199 V C 1.855 177.950 176.094 0.001 0.000 1.060 199 V CA 2.046 64.347 62.300 0.002 0.000 1.042 199 V CB -0.543 31.277 31.823 -0.006 0.000 0.650 199 V HN 0.457 nan 8.190 nan 0.000 0.450 200 D N -0.098 120.303 120.400 0.002 0.000 2.348 200 D HA 0.017 4.656 4.640 -0.000 0.000 0.216 200 D C 1.951 178.252 176.300 0.001 0.000 0.970 200 D CA 1.171 55.172 54.000 0.001 0.000 0.889 200 D CB -0.071 40.730 40.800 0.001 0.000 0.912 200 D HN 0.487 nan 8.370 nan 0.000 0.524 201 A N 0.134 122.956 122.820 0.003 0.000 2.123 201 A HA 0.218 4.538 4.320 -0.000 0.000 0.214 201 A C 1.030 178.616 177.584 0.003 0.000 1.152 201 A CA 0.378 52.417 52.037 0.003 0.000 0.728 201 A CB 0.133 19.135 19.000 0.003 0.000 0.814 201 A HN 0.127 nan 8.150 nan 0.000 0.464 202 V N -4.871 115.046 119.914 0.005 0.000 3.130 202 V HA 0.674 4.794 4.120 -0.000 0.000 0.310 202 V C 0.291 176.386 176.094 0.002 0.000 1.158 202 V CA -0.051 62.252 62.300 0.005 0.000 1.029 202 V CB 1.581 33.410 31.823 0.010 0.000 1.057 202 V HN -0.038 nan 8.190 nan 0.000 0.436 203 S N 0.495 116.196 115.700 0.001 0.000 2.524 203 S HA 0.253 4.723 4.470 -0.000 0.000 0.215 203 S C 0.537 175.136 174.600 -0.001 0.000 0.986 203 S CA 0.531 58.731 58.200 -0.001 0.000 0.911 203 S CB 0.376 63.574 63.200 -0.002 0.000 0.805 203 S HN 1.202 nan 8.310 nan 0.000 0.501 204 V N -0.160 119.755 119.914 0.002 0.000 3.134 204 V HA 0.552 4.671 4.120 -0.000 0.000 0.313 204 V C -3.010 173.088 176.094 0.007 0.000 1.069 204 V CA -2.880 59.422 62.300 0.005 0.000 1.048 204 V CB -0.213 31.612 31.823 0.003 0.000 1.119 204 V HN -0.133 nan 8.190 nan 0.000 0.461 205 P HA 0.209 nan 4.420 nan 0.000 0.266 205 P C -0.703 176.603 177.300 0.011 0.000 1.195 205 P CA 0.106 63.209 63.100 0.005 0.000 0.768 205 P CB 0.511 32.224 31.700 0.021 0.000 0.838 206 V N 3.852 123.765 119.914 -0.001 0.000 2.394 206 V HA 0.237 4.357 4.120 -0.000 0.000 0.282 206 V C 0.475 176.560 176.094 -0.015 0.000 1.031 206 V CA -0.463 61.846 62.300 0.015 0.000 0.881 206 V CB 0.977 32.811 31.823 0.019 0.000 0.982 206 V HN 0.528 nan 8.190 nan 0.000 0.451 207 N N 4.130 122.824 118.700 -0.010 0.000 2.438 207 N HA 0.655 5.395 4.740 -0.000 0.000 0.282 207 N C -0.584 174.939 175.510 0.023 0.000 1.037 207 N CA -0.648 52.322 53.050 -0.134 0.000 0.942 207 N CB 1.088 39.301 38.487 -0.457 0.000 1.136 207 N HN 0.781 nan 8.380 nan 0.000 0.481 208 I N -0.351 120.212 120.570 -0.012 0.000 2.957 208 I HA 0.560 4.730 4.170 -0.000 0.000 0.310 208 I C -0.730 175.504 176.117 0.195 0.000 1.063 208 I CA -0.713 60.654 61.300 0.112 0.000 1.033 208 I CB 2.213 40.100 38.000 -0.188 0.000 1.230 208 I HN 0.231 nan 8.210 nan 0.000 0.447 209 T N 3.478 118.266 114.554 0.390 0.000 2.749 209 T HA 0.726 5.075 4.350 -0.000 0.000 0.287 209 T C -0.125 174.815 174.700 0.400 0.000 0.970 209 T CA -0.471 61.860 62.100 0.386 0.000 0.980 209 T CB 1.187 70.294 68.868 0.400 0.000 0.924 209 T HN 0.821 nan 8.240 nan 0.000 0.456 210 A N 2.576 125.620 122.820 0.375 0.000 2.340 210 A HA 0.598 4.917 4.320 -0.000 0.000 0.331 210 A C -0.310 177.431 177.584 0.261 0.000 1.140 210 A CA -0.789 51.454 52.037 0.343 0.000 0.801 210 A CB 0.671 19.875 19.000 0.339 0.000 1.234 210 A HN 0.895 nan 8.150 nan 0.000 0.469 211 H N 3.096 122.181 119.070 0.026 0.000 2.683 211 H HA 0.201 4.756 4.556 -0.000 0.000 0.339 211 H C -1.743 173.354 175.328 -0.384 0.000 1.081 211 H CA -1.415 54.549 56.048 -0.141 0.000 1.432 211 H CB 1.606 31.306 29.762 -0.103 0.000 1.462 211 H HN 0.332 nan 8.280 nan 0.000 0.557 212 P HA -0.110 nan 4.420 nan 0.000 0.225 212 P C 1.169 178.087 177.300 -0.637 0.000 1.148 212 P CA 0.619 63.109 63.100 -1.018 0.000 0.779 212 P CB 0.599 31.475 31.700 -1.373 0.000 0.780 213 V N -0.107 119.574 119.914 -0.388 0.000 2.690 213 V HA 0.031 4.150 4.120 -0.000 0.000 0.240 213 V C 1.744 177.760 176.094 -0.131 0.000 1.078 213 V CA 1.442 63.562 62.300 -0.300 0.000 1.102 213 V CB -0.828 30.762 31.823 -0.387 0.000 0.800 213 V HN -0.025 nan 8.190 nan 0.000 0.479 214 D N 0.296 120.643 120.400 -0.088 0.000 2.347 214 D HA 0.257 4.897 4.640 -0.000 0.000 0.213 214 D C 1.427 177.700 176.300 -0.045 0.000 0.985 214 D CA 1.186 55.086 54.000 -0.168 0.000 0.879 214 D CB 0.254 40.826 40.800 -0.380 0.000 0.919 214 D HN 0.448 nan 8.370 nan 0.000 0.526 215 G N 0.236 109.050 108.800 0.024 0.000 2.528 215 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.262 215 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.262 215 G C -0.292 174.696 174.900 0.146 0.000 1.200 215 G CA -0.016 45.134 45.100 0.083 0.000 0.951 215 G HN 0.426 nan 8.290 nan 0.000 0.566 216 H N 1.199 120.297 119.070 0.048 0.000 2.690 216 H HA 0.497 5.053 4.556 -0.000 0.000 0.368 216 H C 1.546 176.895 175.328 0.034 0.000 1.150 216 H CA 0.458 56.540 56.048 0.057 0.000 1.174 216 H CB 1.291 31.094 29.762 0.069 0.000 1.684 216 H HN 0.927 nan 8.280 nan 0.000 0.538 217 G N 1.852 110.466 108.800 -0.309 0.000 2.462 217 G HA2 -0.234 3.725 3.960 -0.000 0.000 0.220 217 G HA3 -0.234 3.725 3.960 -0.000 0.000 0.220 217 G C 1.388 176.322 174.900 0.056 0.000 1.121 217 G CA 0.722 45.747 45.100 -0.125 0.000 0.758 217 G HN 0.637 nan 8.290 nan 0.000 0.559 218 A N -0.521 122.484 122.820 0.309 0.000 2.066 218 A HA 0.518 4.838 4.320 -0.000 0.000 0.218 218 A C 1.350 179.018 177.584 0.140 0.000 1.157 218 A CA 1.632 53.817 52.037 0.246 0.000 0.670 218 A CB -0.269 18.904 19.000 0.288 0.000 0.804 218 A HN 1.577 nan 8.150 nan 0.000 0.453 219 G N -0.781 108.102 108.800 0.139 0.000 2.356 219 G HA2 0.376 4.336 3.960 -0.000 0.000 0.300 219 G HA3 0.376 4.336 3.960 -0.000 0.000 0.300 219 G C -1.423 173.518 174.900 0.070 0.000 1.331 219 G CA -0.237 44.908 45.100 0.075 0.000 0.905 219 G HN 0.475 nan 8.290 nan 0.000 0.587 220 D N -0.819 119.605 120.400 0.041 0.000 2.398 220 D HA 0.408 5.047 4.640 -0.000 0.000 0.247 220 D C 1.726 178.043 176.300 0.029 0.000 1.227 220 D CA -0.553 53.467 54.000 0.032 0.000 0.980 220 D CB 0.639 41.449 40.800 0.016 0.000 1.106 220 D HN 0.599 nan 8.370 nan 0.000 0.493 221 L N 0.477 121.715 121.223 0.025 0.000 2.079 221 L HA -0.054 4.285 4.340 -0.000 0.000 0.210 221 L C 2.115 178.990 176.870 0.008 0.000 1.081 221 L CA 2.369 57.221 54.840 0.020 0.000 0.752 221 L CB -1.271 40.802 42.059 0.022 0.000 0.896 221 L HN 0.615 nan 8.230 nan 0.000 0.433 222 A N -1.890 120.934 122.820 0.006 0.000 1.930 222 A HA -0.159 4.160 4.320 -0.000 0.000 0.217 222 A C 2.246 179.830 177.584 0.001 0.000 1.175 222 A CA 2.018 54.056 52.037 0.001 0.000 0.627 222 A CB -1.073 17.927 19.000 0.000 0.000 0.815 222 A HN 0.487 nan 8.150 nan 0.000 0.443 223 T N 0.662 115.220 114.554 0.006 0.000 2.746 223 T HA -0.099 4.250 4.350 -0.000 0.000 0.267 223 T C 1.801 176.501 174.700 0.001 0.000 1.039 223 T CA 1.467 63.571 62.100 0.007 0.000 1.142 223 T CB -0.402 68.476 68.868 0.017 0.000 0.866 223 T HN 0.379 nan 8.240 nan 0.000 0.444 224 L N 0.721 121.942 121.223 -0.003 0.000 2.042 224 L HA -0.127 4.213 4.340 -0.000 0.000 0.210 224 L C 3.072 179.926 176.870 -0.027 0.000 1.076 224 L CA 1.361 56.186 54.840 -0.024 0.000 0.749 224 L CB -0.730 41.309 42.059 -0.033 0.000 0.893 224 L HN 0.250 nan 8.230 nan 0.000 0.432 225 A N 0.317 123.125 122.820 -0.019 0.000 1.902 225 A HA -0.124 4.196 4.320 -0.000 0.000 0.217 225 A C 2.400 179.973 177.584 -0.019 0.000 1.181 225 A CA 1.726 53.750 52.037 -0.022 0.000 0.623 225 A CB -1.239 17.750 19.000 -0.018 0.000 0.818 225 A HN 0.450 nan 8.150 nan 0.000 0.443 226 G N -0.328 108.465 108.800 -0.013 0.000 2.432 226 G HA2 -0.115 3.844 3.960 -0.000 0.000 0.219 226 G HA3 -0.115 3.844 3.960 -0.000 0.000 0.219 226 G C 1.424 176.318 174.900 -0.010 0.000 1.135 226 G CA 0.915 46.009 45.100 -0.010 0.000 0.767 226 G HN 0.446 nan 8.290 nan 0.000 0.550 227 L N 0.235 121.451 121.223 -0.011 0.000 2.465 227 L HA 0.178 4.517 4.340 -0.000 0.000 0.224 227 L C 2.107 178.967 176.870 -0.017 0.000 1.145 227 L CA 0.591 55.424 54.840 -0.012 0.000 0.834 227 L CB -0.104 41.947 42.059 -0.013 0.000 0.944 227 L HN 0.406 nan 8.230 nan 0.000 0.451 228 G N -0.301 108.486 108.800 -0.022 0.000 2.131 228 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.223 228 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.223 228 G C 0.237 175.118 174.900 -0.033 0.000 0.990 228 G CA -0.044 45.041 45.100 -0.024 0.000 0.671 228 G HN 0.069 nan 8.290 nan 0.000 0.521 229 V N 0.105 119.994 119.914 -0.042 0.000 2.617 229 V HA 0.221 4.341 4.120 -0.000 0.000 0.304 229 V C 1.604 177.662 176.094 -0.061 0.000 1.040 229 V CA 1.232 63.498 62.300 -0.056 0.000 1.149 229 V CB 1.124 32.901 31.823 -0.078 0.000 0.914 229 V HN 0.485 nan 8.190 nan 0.000 0.487 230 R N 2.593 123.052 120.500 -0.069 0.000 2.509 230 R HA 0.322 4.662 4.340 -0.000 0.000 0.297 230 R C 0.581 176.803 176.300 -0.131 0.000 0.951 230 R CA -0.199 55.847 56.100 -0.090 0.000 1.103 230 R CB 0.716 30.969 30.300 -0.078 0.000 1.283 230 R HN 0.643 nan 8.270 nan 0.000 0.534 231 R N 0.652 121.079 120.500 -0.122 0.000 2.548 231 R HA 0.395 4.735 4.340 -0.000 0.000 0.280 231 R C -1.827 174.385 176.300 -0.146 0.000 1.061 231 R CA -0.442 55.564 56.100 -0.156 0.000 0.915 231 R CB 1.987 32.195 30.300 -0.153 0.000 1.210 231 R HN -0.134 nan 8.270 nan 0.000 0.442 232 V N 3.715 123.538 119.914 -0.152 0.000 2.531 232 V HA 0.527 4.647 4.120 -0.000 0.000 0.301 232 V C -0.197 175.759 176.094 -0.231 0.000 1.034 232 V CA -0.500 61.719 62.300 -0.134 0.000 0.865 232 V CB 1.861 33.638 31.823 -0.076 0.000 0.995 232 V HN 0.999 nan 8.190 nan 0.000 0.424 233 T N 0.453 114.894 114.554 -0.189 0.000 2.888 233 T HA 0.680 5.029 4.350 -0.000 0.000 0.288 233 T C -0.095 174.604 174.700 -0.002 0.000 1.063 233 T CA -0.437 61.519 62.100 -0.241 0.000 1.010 233 T CB 1.830 70.617 68.868 -0.136 0.000 1.214 233 T HN 0.128 nan 8.240 nan 0.000 0.533 234 F N 0.448 120.461 119.950 0.106 0.000 2.724 234 F HA 0.503 5.029 4.527 -0.001 0.000 0.306 234 F C 2.059 177.962 175.800 0.172 0.000 1.100 234 F CA -0.300 57.780 58.000 0.134 0.000 1.255 234 F CB -0.841 38.256 39.000 0.162 0.000 1.072 234 F HN 1.158 nan 8.300 nan 0.000 0.589 235 G N 2.702 111.716 108.800 0.356 0.000 2.634 235 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.309 235 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.309 235 G C -1.408 173.627 174.900 0.225 0.000 1.265 235 G CA 0.364 45.639 45.100 0.291 0.000 0.998 235 G HN 0.181 nan 8.290 nan 0.000 0.551 236 P HA 0.166 nan 4.420 nan 0.000 0.249 236 P C 1.825 179.082 177.300 -0.072 0.000 1.229 236 P CA 0.681 63.722 63.100 -0.098 0.000 0.788 236 P CB -0.052 31.425 31.700 -0.372 0.000 1.072 237 L N -2.520 118.740 121.223 0.061 0.000 2.418 237 L HA 0.054 4.394 4.340 -0.000 0.000 0.218 237 L C 2.462 179.329 176.870 -0.005 0.000 1.125 237 L CA 0.543 55.379 54.840 -0.008 0.000 0.835 237 L CB -0.773 41.273 42.059 -0.023 0.000 0.953 237 L HN 0.067 nan 8.230 nan 0.000 0.454 238 W N 1.495 122.757 121.300 -0.065 0.000 2.378 238 W HA -0.190 4.470 4.660 -0.000 0.000 0.313 238 W C 2.523 179.090 176.519 0.080 0.000 1.197 238 W CA 1.492 58.883 57.345 0.076 0.000 1.304 238 W CB -0.578 29.054 29.460 0.286 0.000 1.148 238 W HN 0.176 nan 8.180 nan 0.000 0.494 239 Q N 0.428 120.092 119.800 -0.227 0.000 2.096 239 Q HA -0.224 4.116 4.340 -0.000 0.000 0.204 239 Q C 2.174 178.005 176.000 -0.282 0.000 0.982 239 Q CA 1.925 57.303 55.803 -0.708 0.000 0.850 239 Q CB -0.183 27.739 28.738 -1.360 0.000 0.901 239 Q HN 0.043 nan 8.270 nan 0.000 0.422 240 K N -0.223 120.080 120.400 -0.162 0.000 2.097 240 K HA -0.179 4.141 4.320 -0.000 0.000 0.205 240 K C 1.607 178.251 176.600 0.073 0.000 1.050 240 K CA 1.104 57.353 56.287 -0.064 0.000 0.938 240 K CB -0.598 31.882 32.500 -0.033 0.000 0.718 240 K HN 0.421 nan 8.250 nan 0.000 0.442 241 W N 2.360 123.639 121.300 -0.036 0.000 2.335 241 W HA -0.156 4.504 4.660 -0.000 0.000 0.311 241 W C 1.663 178.238 176.519 0.094 0.000 1.213 241 W CA 1.241 58.612 57.345 0.043 0.000 1.274 241 W CB -0.547 28.864 29.460 -0.081 0.000 1.148 241 W HN -0.075 nan 8.180 nan 0.000 0.498 242 L N 0.673 121.774 121.223 -0.204 0.000 2.079 242 L HA -0.203 4.137 4.340 -0.000 0.000 0.210 242 L C 2.680 179.431 176.870 -0.197 0.000 1.081 242 L CA 1.417 56.068 54.840 -0.315 0.000 0.752 242 L CB -1.493 40.541 42.059 -0.042 0.000 0.896 242 L HN 0.129 nan 8.230 nan 0.000 0.433 243 A N 0.130 122.876 122.820 -0.124 0.000 1.873 243 A HA -0.128 4.192 4.320 -0.000 0.000 0.215 243 A C 2.552 180.097 177.584 -0.064 0.000 1.186 243 A CA 1.679 53.664 52.037 -0.087 0.000 0.616 243 A CB -0.624 18.327 19.000 -0.082 0.000 0.823 243 A HN 0.388 nan 8.150 nan 0.000 0.442 244 A N -1.042 121.753 122.820 -0.041 0.000 1.898 244 A HA -0.052 4.268 4.320 -0.000 0.000 0.216 244 A C 2.295 179.862 177.584 -0.028 0.000 1.181 244 A CA 2.220 54.258 52.037 0.003 0.000 0.620 244 A CB -1.283 17.770 19.000 0.088 0.000 0.819 244 A HN 0.421 nan 8.150 nan 0.000 0.442 245 T N 0.245 114.722 114.554 -0.128 0.000 2.684 245 T HA -0.142 4.208 4.350 -0.000 0.000 0.267 245 T C 2.277 176.933 174.700 -0.073 0.000 1.036 245 T CA 1.863 63.878 62.100 -0.142 0.000 1.148 245 T CB -0.361 68.277 68.868 -0.384 0.000 0.863 245 T HN 0.487 nan 8.240 nan 0.000 0.436 246 S N 1.284 116.933 115.700 -0.084 0.000 2.356 246 S HA -0.040 4.429 4.470 -0.000 0.000 0.223 246 S C 2.613 177.211 174.600 -0.003 0.000 1.032 246 S CA 0.990 59.167 58.200 -0.038 0.000 1.005 246 S CB -0.667 62.503 63.200 -0.050 0.000 0.867 246 S HN 0.596 nan 8.310 nan 0.000 0.449 247 A N 1.232 124.047 122.820 -0.008 0.000 1.917 247 A HA -0.235 4.085 4.320 -0.000 0.000 0.219 247 A C 2.130 179.733 177.584 0.031 0.000 1.182 247 A CA 2.093 54.138 52.037 0.012 0.000 0.633 247 A CB -0.822 18.183 19.000 0.007 0.000 0.819 247 A HN 0.441 nan 8.150 nan 0.000 0.448 248 Q N -0.869 118.949 119.800 0.030 0.000 2.084 248 Q HA -0.205 4.135 4.340 -0.000 0.000 0.202 248 Q C 2.152 178.186 176.000 0.056 0.000 0.978 248 Q CA 2.269 58.095 55.803 0.039 0.000 0.844 248 Q CB -0.350 28.412 28.738 0.039 0.000 0.898 248 Q HN 0.651 nan 8.270 nan 0.000 0.426 249 Q N -0.418 119.423 119.800 0.069 0.000 2.172 249 Q HA 0.017 4.357 4.340 -0.000 0.000 0.200 249 Q C 1.802 177.927 176.000 0.208 0.000 0.964 249 Q CA 1.198 57.072 55.803 0.118 0.000 0.855 249 Q CB -0.175 28.633 28.738 0.116 0.000 0.918 249 Q HN 0.532 nan 8.270 nan 0.000 0.444 250 L N 0.055 121.383 121.223 0.176 0.000 2.265 250 L HA -0.154 4.186 4.340 -0.000 0.000 0.215 250 L C 2.017 179.010 176.870 0.206 0.000 1.117 250 L CA 1.066 56.047 54.840 0.235 0.000 0.782 250 L CB -0.312 41.813 42.059 0.109 0.000 0.914 250 L HN 0.151 nan 8.230 nan 0.000 0.441 251 K N 0.154 120.622 120.400 0.113 0.000 2.281 251 K HA -0.116 4.203 4.320 -0.000 0.000 0.203 251 K C 2.054 178.668 176.600 0.023 0.000 1.046 251 K CA 1.103 57.427 56.287 0.062 0.000 0.938 251 K CB -0.373 32.147 32.500 0.033 0.000 0.737 251 K HN 0.412 nan 8.250 nan 0.000 0.458 252 G N -0.402 108.392 108.800 -0.010 0.000 2.534 252 G HA2 -0.174 3.785 3.960 -0.000 0.000 0.217 252 G HA3 -0.174 3.785 3.960 -0.000 0.000 0.217 252 G C 0.708 175.393 174.900 -0.358 0.000 1.128 252 G CA 0.157 45.127 45.100 -0.217 0.000 0.784 252 G HN 0.344 nan 8.290 nan 0.000 0.542 253 W N -0.338 120.959 121.300 -0.004 0.000 2.842 253 W HA 0.680 5.340 4.660 -0.000 0.000 0.267 253 W C 0.992 177.508 176.519 -0.006 0.000 1.219 253 W CA 0.452 57.793 57.345 -0.006 0.000 1.458 253 W CB 0.650 30.105 29.460 -0.008 0.000 1.006 253 W HN 0.278 nan 8.180 nan 0.000 0.603 254 A N 0.000 122.932 122.820 0.187 0.000 2.254 254 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 254 A CA 0.000 52.101 52.037 0.106 0.000 0.836 254 A CB 0.000 19.060 19.000 0.100 0.000 0.831 254 A HN 0.000 nan 8.150 nan 0.000 0.486