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 2xty_1_A DATA FIRST_RESID -2 DATA SEQUENCE GSHMALALVG EKIDRNRFTG EKIENSTFFN CDFSGADLSG TEFIGCQFYD DATA SEQUENCE RESQKGCNFS RAMLKDAIFK SCDLSMADFR NSSALGIEIR HCRAQGADFR DATA SEQUENCE GASFMXXXXX XXXFCSAYIT NTNLSYANFS KVVLEKCELW ENRWIGAQVL DATA SEQUENCE GATFSGSDLS GGEFSTFDWE AANFTHCDLT NSELGDLDIR GVDLQGVKLD DATA SEQUENCE NYQASLLMER LGIAVI 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 -2 G HA2 0.000 nan 3.960 nan 0.000 0.244 -2 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 -2 G C 0.000 174.894 174.900 -0.010 0.000 0.946 -2 G CA 0.000 45.096 45.100 -0.006 0.000 0.502 -1 S N -0.047 115.565 115.700 -0.146 0.000 2.536 -1 S HA 0.812 5.285 4.470 0.005 0.000 0.298 -1 S C -0.998 173.404 174.600 -0.331 0.000 1.083 -1 S CA -0.779 57.366 58.200 -0.091 0.000 0.995 -1 S CB 1.392 64.565 63.200 -0.044 0.000 1.058 -1 S HN 0.592 nan 8.310 nan 0.000 0.488 0 H N 1.121 120.219 119.070 0.048 0.000 2.717 0 H HA 0.558 5.117 4.556 0.005 0.000 0.366 0 H C -0.997 174.352 175.328 0.035 0.000 1.132 0 H CA -0.773 55.316 56.048 0.067 0.000 1.180 0 H CB 1.954 31.798 29.762 0.135 0.000 1.678 0 H HN 0.448 nan 8.280 nan 0.000 0.537 1 M N 1.469 121.138 119.600 0.116 0.000 2.327 1 M HA 0.501 4.984 4.480 0.005 0.000 0.298 1 M C -0.331 175.984 176.300 0.025 0.000 1.065 1 M CA 0.026 55.359 55.300 0.055 0.000 0.916 1 M CB 1.313 33.928 32.600 0.025 0.000 1.630 1 M HN 0.812 nan 8.290 nan 0.000 0.442 2 A N 4.189 127.002 122.820 -0.011 0.000 2.687 2 A HA -0.141 4.182 4.320 0.005 0.000 0.299 2 A C -0.569 176.957 177.584 -0.097 0.000 1.497 2 A CA 0.750 52.750 52.037 -0.062 0.000 0.751 2 A CB -2.669 16.305 19.000 -0.043 0.000 1.048 2 A HN 0.854 nan 8.150 nan 0.000 0.464 3 L N -1.489 119.656 121.223 -0.130 0.000 2.464 3 L HA 0.492 4.835 4.340 0.005 0.000 0.264 3 L C 0.889 177.533 176.870 -0.376 0.000 1.199 3 L CA 0.351 55.075 54.840 -0.194 0.000 0.818 3 L CB 1.075 43.037 42.059 -0.162 0.000 1.102 3 L HN 0.938 nan 8.230 nan 0.000 0.473 4 A N 3.945 126.563 122.820 -0.337 0.000 2.876 4 A HA 0.572 4.895 4.320 0.005 0.000 0.309 4 A C -0.792 176.601 177.584 -0.318 0.000 1.168 4 A CA -0.464 51.326 52.037 -0.412 0.000 0.762 4 A CB 0.387 19.212 19.000 -0.292 0.000 1.262 4 A HN 0.546 nan 8.150 nan 0.000 0.435 5 L N 1.669 122.667 121.223 -0.375 0.000 2.322 5 L HA 0.769 5.111 4.340 0.005 0.000 0.279 5 L C -0.658 176.149 176.870 -0.106 0.000 1.036 5 L CA -1.054 53.697 54.840 -0.147 0.000 0.807 5 L CB 1.897 43.969 42.059 0.022 0.000 1.226 5 L HN 0.317 nan 8.230 nan 0.000 0.433 6 V N 0.882 120.780 119.914 -0.026 0.000 2.623 6 V HA 0.501 4.623 4.120 0.005 0.000 0.304 6 V C 0.631 176.745 176.094 0.033 0.000 1.054 6 V CA -0.070 62.251 62.300 0.036 0.000 0.882 6 V CB 1.442 33.292 31.823 0.046 0.000 1.002 6 V HN 1.019 nan 8.190 nan 0.000 0.424 7 G N 3.405 112.233 108.800 0.047 0.000 2.168 7 G HA2 -0.215 3.747 3.960 0.005 0.000 0.257 7 G HA3 -0.215 3.747 3.960 0.005 0.000 0.257 7 G C 0.023 174.915 174.900 -0.013 0.000 0.997 7 G CA 0.504 45.613 45.100 0.015 0.000 0.708 7 G HN 0.712 nan 8.290 nan 0.000 0.520 8 E N 0.146 120.333 120.200 -0.021 0.000 2.301 8 E HA 0.350 4.703 4.350 0.005 0.000 0.275 8 E C 0.232 176.765 176.600 -0.112 0.000 1.030 8 E CA -0.725 55.643 56.400 -0.053 0.000 0.852 8 E CB 1.039 30.717 29.700 -0.036 0.000 1.060 8 E HN 0.024 nan 8.360 nan 0.000 0.401 9 K N 3.600 123.937 120.400 -0.104 0.000 2.312 9 K HA 0.141 4.464 4.320 0.005 0.000 0.287 9 K C -0.536 175.966 176.600 -0.163 0.000 1.062 9 K CA -0.426 55.781 56.287 -0.133 0.000 0.934 9 K CB 0.328 32.775 32.500 -0.088 0.000 1.027 9 K HN 0.429 nan 8.250 nan 0.000 0.478 10 I N 4.509 124.928 120.570 -0.253 0.000 2.352 10 I HA 0.062 4.235 4.170 0.005 0.000 0.290 10 I C 0.444 176.478 176.117 -0.138 0.000 1.036 10 I CA -0.654 60.497 61.300 -0.249 0.000 1.336 10 I CB 0.563 38.273 38.000 -0.484 0.000 1.407 10 I HN 0.407 nan 8.210 nan 0.000 0.497 11 D N 5.225 125.551 120.400 -0.124 0.000 2.423 11 D HA 0.003 4.646 4.640 0.005 0.000 0.238 11 D C 1.358 177.632 176.300 -0.044 0.000 1.142 11 D CA -0.081 53.869 54.000 -0.083 0.000 0.884 11 D CB 1.047 41.790 40.800 -0.095 0.000 1.199 11 D HN 0.434 nan 8.370 nan 0.000 0.438 12 R N 1.983 122.475 120.500 -0.013 0.000 2.117 12 R HA -0.191 4.152 4.340 0.005 0.000 0.243 12 R C 0.430 176.753 176.300 0.038 0.000 1.143 12 R CA 1.686 57.803 56.100 0.028 0.000 0.968 12 R CB -0.006 30.309 30.300 0.025 0.000 0.863 12 R HN 0.394 nan 8.270 nan 0.000 0.444 13 N N -0.455 118.245 118.700 -0.000 0.000 2.214 13 N HA 0.087 4.830 4.740 0.005 0.000 0.214 13 N C 0.891 176.372 175.510 -0.048 0.000 1.132 13 N CA -0.294 52.757 53.050 0.002 0.000 0.856 13 N CB 0.487 38.974 38.487 0.001 0.000 1.020 13 N HN 0.170 nan 8.380 nan 0.000 0.509 14 R N 0.220 120.639 120.500 -0.135 0.000 2.083 14 R HA -0.044 4.299 4.340 0.005 0.000 0.237 14 R C 0.191 176.239 176.300 -0.420 0.000 1.137 14 R CA 1.702 57.577 56.100 -0.375 0.000 0.951 14 R CB -0.006 29.908 30.300 -0.643 0.000 0.851 14 R HN 0.141 nan 8.270 nan 0.000 0.434 15 F N -0.153 119.827 119.950 0.050 0.000 2.688 15 F HA 0.266 4.795 4.527 0.003 0.000 0.310 15 F C -0.084 175.722 175.800 0.010 0.000 1.098 15 F CA -0.352 57.655 58.000 0.013 0.000 1.228 15 F CB 0.449 39.476 39.000 0.044 0.000 1.042 15 F HN -0.226 nan 8.300 nan 0.000 0.557 16 T N 0.641 115.294 114.554 0.165 0.000 2.831 16 T HA 0.321 4.674 4.350 0.005 0.000 0.291 16 T C 1.377 176.128 174.700 0.085 0.000 0.981 16 T CA 1.036 63.206 62.100 0.116 0.000 1.174 16 T CB 0.265 69.184 68.868 0.086 0.000 0.929 16 T HN 0.642 nan 8.240 nan 0.000 0.532 17 G N 2.671 111.502 108.800 0.052 0.000 2.189 17 G HA2 -0.228 3.735 3.960 0.005 0.000 0.267 17 G HA3 -0.228 3.735 3.960 0.005 0.000 0.267 17 G C 0.118 175.032 174.900 0.024 0.000 0.975 17 G CA -0.037 45.080 45.100 0.028 0.000 0.644 17 G HN 0.679 nan 8.290 nan 0.000 0.537 18 E N -0.029 120.195 120.200 0.041 0.000 2.314 18 E HA 0.486 4.839 4.350 0.005 0.000 0.262 18 E C 0.219 176.788 176.600 -0.051 0.000 1.093 18 E CA -0.471 55.978 56.400 0.082 0.000 0.908 18 E CB 1.208 31.061 29.700 0.254 0.000 1.091 18 E HN 0.402 nan 8.360 nan 0.000 0.425 19 K N 1.399 121.812 120.400 0.022 0.000 2.274 19 K HA 0.440 4.763 4.320 0.005 0.000 0.262 19 K C -1.279 175.330 176.600 0.015 0.000 0.961 19 K CA -0.510 55.744 56.287 -0.055 0.000 0.833 19 K CB 0.552 33.041 32.500 -0.018 0.000 1.102 19 K HN 0.244 nan 8.250 nan 0.000 0.436 20 I N 3.182 123.684 120.570 -0.113 0.000 2.498 20 I HA 0.316 4.489 4.170 0.005 0.000 0.290 20 I C -0.788 175.376 176.117 0.079 0.000 1.032 20 I CA -0.325 60.975 61.300 0.001 0.000 1.073 20 I CB 2.131 40.068 38.000 -0.106 0.000 1.251 20 I HN 0.620 nan 8.210 nan 0.000 0.426 21 E N 4.050 124.309 120.200 0.100 0.000 2.317 21 E HA 0.458 4.810 4.350 0.005 0.000 0.270 21 E C -0.726 175.911 176.600 0.062 0.000 0.885 21 E CA -0.995 55.457 56.400 0.087 0.000 0.760 21 E CB 1.506 31.239 29.700 0.056 0.000 1.227 21 E HN 0.557 nan 8.360 nan 0.000 0.434 22 N N 0.604 119.337 118.700 0.055 0.000 2.707 22 N HA -0.169 4.574 4.740 0.005 0.000 0.253 22 N C -1.033 174.449 175.510 -0.046 0.000 0.998 22 N CA 0.320 53.378 53.050 0.013 0.000 0.751 22 N CB -0.597 37.895 38.487 0.008 0.000 0.920 22 N HN 0.182 nan 8.380 nan 0.000 0.539 23 S N -0.418 115.238 115.700 -0.073 0.000 2.607 23 S HA 0.685 5.158 4.470 0.005 0.000 0.303 23 S C 0.293 174.628 174.600 -0.442 0.000 1.086 23 S CA -0.799 57.244 58.200 -0.262 0.000 0.995 23 S CB 2.069 65.119 63.200 -0.251 0.000 1.084 23 S HN 0.291 nan 8.310 nan 0.000 0.507 24 T N -0.212 113.899 114.554 -0.738 0.000 2.841 24 T HA 0.759 5.111 4.350 0.005 0.000 0.283 24 T C -1.146 172.874 174.700 -1.133 0.000 1.000 24 T CA -0.547 61.040 62.100 -0.854 0.000 0.977 24 T CB 0.342 68.612 68.868 -0.997 0.000 0.979 24 T HN 0.317 nan 8.240 nan 0.000 0.446 25 F N 2.705 122.359 119.950 -0.494 0.000 2.610 25 F HA 0.533 5.062 4.527 0.004 0.000 0.355 25 F C -1.020 174.844 175.800 0.106 0.000 1.140 25 F CA -1.288 56.621 58.000 -0.152 0.000 1.037 25 F CB 1.158 40.227 39.000 0.115 0.000 1.287 25 F HN 0.477 nan 8.300 nan 0.000 0.457 26 F N 1.903 121.921 119.950 0.113 0.000 2.415 26 F HA 0.319 4.850 4.527 0.005 0.000 0.348 26 F C 1.005 176.835 175.800 0.050 0.000 1.119 26 F CA -1.929 56.103 58.000 0.054 0.000 1.069 26 F CB 1.101 40.086 39.000 -0.025 0.000 1.124 26 F HN 0.516 nan 8.300 nan 0.000 0.472 27 N N 1.174 120.012 118.700 0.230 0.000 2.714 27 N HA -0.231 4.511 4.740 0.005 0.000 0.252 27 N C -1.177 174.386 175.510 0.088 0.000 1.014 27 N CA 0.283 53.397 53.050 0.108 0.000 0.735 27 N CB -1.150 37.370 38.487 0.055 0.000 0.924 27 N HN 0.491 nan 8.380 nan 0.000 0.540 28 C N 0.226 119.603 119.300 0.129 0.000 2.366 28 C HA 0.476 4.939 4.460 0.005 0.000 0.345 28 C C 0.447 175.381 174.990 -0.092 0.000 1.209 28 C CA -0.876 58.148 59.018 0.010 0.000 2.050 28 C CB 1.362 29.127 27.740 0.043 0.000 2.359 28 C HN 0.522 nan 8.230 nan 0.000 0.527 29 D N 0.632 120.901 120.400 -0.219 0.000 2.473 29 D HA 0.343 4.985 4.640 0.005 0.000 0.226 29 D C -0.218 175.901 176.300 -0.303 0.000 1.089 29 D CA -0.391 53.491 54.000 -0.197 0.000 0.883 29 D CB 0.122 40.846 40.800 -0.126 0.000 1.029 29 D HN 0.448 nan 8.370 nan 0.000 0.517 30 F N 1.193 120.946 119.950 -0.328 0.000 2.692 30 F HA 0.079 4.608 4.527 0.004 0.000 0.303 30 F C 1.418 177.134 175.800 -0.140 0.000 1.114 30 F CA -0.491 57.354 58.000 -0.259 0.000 1.361 30 F CB 0.005 38.694 39.000 -0.517 0.000 1.063 30 F HN 0.186 nan 8.300 nan 0.000 0.550 31 S N 0.051 115.751 115.700 0.000 0.000 2.552 31 S HA 0.341 4.814 4.470 0.005 0.000 0.289 31 S C 1.475 176.106 174.600 0.051 0.000 1.304 31 S CA 0.040 58.256 58.200 0.027 0.000 1.063 31 S CB 0.931 64.125 63.200 -0.009 0.000 0.848 31 S HN 0.750 nan 8.310 nan 0.000 0.499 32 G N 1.524 110.368 108.800 0.074 0.000 2.189 32 G HA2 -0.132 3.830 3.960 0.005 0.000 0.267 32 G HA3 -0.132 3.830 3.960 0.005 0.000 0.267 32 G C 0.388 175.345 174.900 0.095 0.000 0.975 32 G CA 0.210 45.352 45.100 0.070 0.000 0.644 32 G HN 1.736 nan 8.290 nan 0.000 0.537 33 A N -0.019 122.886 122.820 0.141 0.000 2.445 33 A HA 0.487 4.810 4.320 0.005 0.000 0.242 33 A C 0.340 178.037 177.584 0.188 0.000 1.075 33 A CA 0.565 52.708 52.037 0.178 0.000 0.777 33 A CB 0.414 19.586 19.000 0.286 0.000 1.013 33 A HN 0.375 nan 8.150 nan 0.000 0.493 34 D N 2.048 122.543 120.400 0.159 0.000 2.411 34 D HA 0.349 4.992 4.640 0.005 0.000 0.225 34 D C -0.055 176.356 176.300 0.184 0.000 1.156 34 D CA 0.087 54.174 54.000 0.145 0.000 0.874 34 D CB 0.271 41.130 40.800 0.099 0.000 1.034 34 D HN 0.388 nan 8.370 nan 0.000 0.502 35 L N 2.382 123.729 121.223 0.207 0.000 3.017 35 L HA 0.195 4.537 4.340 0.005 0.000 0.255 35 L C 0.601 177.551 176.870 0.134 0.000 1.247 35 L CA -0.359 54.610 54.840 0.216 0.000 1.038 35 L CB 0.304 42.558 42.059 0.325 0.000 1.380 35 L HN 0.144 nan 8.230 nan 0.000 0.548 36 S N 1.002 116.768 115.700 0.111 0.000 2.596 36 S HA 0.157 4.629 4.470 0.005 0.000 0.298 36 S C 1.396 176.026 174.600 0.051 0.000 1.255 36 S CA 0.858 59.105 58.200 0.080 0.000 1.083 36 S CB 0.506 63.749 63.200 0.072 0.000 0.837 36 S HN 0.736 nan 8.310 nan 0.000 0.499 37 G N 3.509 112.331 108.800 0.036 0.000 2.175 37 G HA2 -0.293 3.670 3.960 0.005 0.000 0.265 37 G HA3 -0.293 3.670 3.960 0.005 0.000 0.265 37 G C 0.244 175.117 174.900 -0.046 0.000 0.979 37 G CA 0.550 45.653 45.100 0.005 0.000 0.663 37 G HN 0.722 nan 8.290 nan 0.000 0.533 38 T N 0.346 114.856 114.554 -0.073 0.000 2.919 38 T HA 0.444 4.796 4.350 0.005 0.000 0.302 38 T C 0.176 174.660 174.700 -0.361 0.000 1.031 38 T CA 0.529 62.496 62.100 -0.221 0.000 1.127 38 T CB 1.718 70.445 68.868 -0.234 0.000 0.952 38 T HN 0.441 nan 8.240 nan 0.000 0.540 39 E N 2.439 122.368 120.200 -0.452 0.000 2.182 39 E HA 0.372 4.725 4.350 0.005 0.000 0.258 39 E C -1.406 174.927 176.600 -0.445 0.000 0.879 39 E CA -0.626 55.562 56.400 -0.354 0.000 0.754 39 E CB 0.531 30.133 29.700 -0.163 0.000 1.162 39 E HN 0.436 nan 8.360 nan 0.000 0.419 40 F N 5.085 124.899 119.950 -0.226 0.000 2.404 40 F HA 0.457 4.989 4.527 0.008 0.000 0.354 40 F C 0.107 175.932 175.800 0.042 0.000 1.122 40 F CA -0.592 57.370 58.000 -0.062 0.000 1.080 40 F CB 0.950 39.957 39.000 0.011 0.000 1.131 40 F HN 0.322 nan 8.300 nan 0.000 0.471 41 I N 2.261 122.965 120.570 0.223 0.000 2.436 41 I HA 0.441 4.614 4.170 0.005 0.000 0.289 41 I C 0.682 176.902 176.117 0.171 0.000 1.010 41 I CA -0.923 60.482 61.300 0.174 0.000 1.098 41 I CB 1.755 39.812 38.000 0.097 0.000 1.266 41 I HN 0.805 nan 8.210 nan 0.000 0.434 42 G N 4.118 113.019 108.800 0.169 0.000 2.305 42 G HA2 -0.231 3.731 3.960 0.005 0.000 0.287 42 G HA3 -0.231 3.731 3.960 0.005 0.000 0.287 42 G C -0.041 174.935 174.900 0.128 0.000 1.036 42 G CA -0.187 44.992 45.100 0.132 0.000 0.887 42 G HN 0.617 nan 8.290 nan 0.000 0.505 43 C N -0.455 118.954 119.300 0.183 0.000 2.391 43 C HA 0.744 5.206 4.460 0.005 0.000 0.339 43 C C 0.388 175.393 174.990 0.026 0.000 1.205 43 C CA -0.714 58.345 59.018 0.068 0.000 1.937 43 C CB 1.596 29.390 27.740 0.090 0.000 2.341 43 C HN 0.661 nan 8.230 nan 0.000 0.516 44 Q N 0.547 120.292 119.800 -0.093 0.000 2.316 44 Q HA 0.504 4.847 4.340 0.005 0.000 0.264 44 Q C -0.780 175.227 176.000 0.011 0.000 0.987 44 Q CA -0.135 55.726 55.803 0.096 0.000 0.852 44 Q CB 1.310 30.204 28.738 0.259 0.000 1.287 44 Q HN 0.709 nan 8.270 nan 0.000 0.448 45 F N 0.342 120.527 119.950 0.391 0.000 2.688 45 F HA 0.246 4.775 4.527 0.004 0.000 0.310 45 F C -0.492 175.545 175.800 0.396 0.000 1.098 45 F CA -0.488 57.750 58.000 0.397 0.000 1.228 45 F CB 0.725 39.882 39.000 0.262 0.000 1.042 45 F HN 0.488 nan 8.300 nan 0.000 0.557 46 Y N 1.060 121.579 120.300 0.364 0.000 2.376 46 Y HA 0.495 5.048 4.550 0.004 0.000 0.340 46 Y C -1.116 174.695 175.900 -0.148 0.000 0.965 46 Y CA -1.630 56.549 58.100 0.131 0.000 1.078 46 Y CB 1.131 39.647 38.460 0.093 0.000 1.193 46 Y HN -0.095 nan 8.280 nan 0.000 0.452 47 D N 4.730 124.468 120.400 -1.104 0.000 2.427 47 D HA 0.235 4.878 4.640 0.005 0.000 0.226 47 D C 0.863 176.513 176.300 -1.083 0.000 1.076 47 D CA -0.323 52.906 54.000 -1.286 0.000 0.849 47 D CB 1.101 41.310 40.800 -0.984 0.000 1.052 47 D HN 0.607 nan 8.370 nan 0.000 0.515 48 R N 2.246 122.310 120.500 -0.726 0.000 2.117 48 R HA -0.132 4.210 4.340 0.005 0.000 0.243 48 R C 1.468 177.603 176.300 -0.275 0.000 1.143 48 R CA 1.447 57.345 56.100 -0.338 0.000 0.968 48 R CB 0.069 30.286 30.300 -0.138 0.000 0.863 48 R HN 0.518 nan 8.270 nan 0.000 0.444 49 E N -0.576 119.438 120.200 -0.310 0.000 2.006 49 E HA -0.101 4.251 4.350 0.005 0.000 0.192 49 E C 1.892 178.380 176.600 -0.187 0.000 0.993 49 E CA 1.835 58.117 56.400 -0.196 0.000 0.808 49 E CB -0.563 29.039 29.700 -0.164 0.000 0.764 49 E HN 0.439 nan 8.360 nan 0.000 0.449 50 S N 0.072 115.629 115.700 -0.238 0.000 2.461 50 S HA -0.098 4.375 4.470 0.005 0.000 0.228 50 S C 0.856 175.345 174.600 -0.184 0.000 1.005 50 S CA 0.637 58.730 58.200 -0.178 0.000 0.942 50 S CB -0.092 63.011 63.200 -0.162 0.000 0.776 50 S HN 0.264 nan 8.310 nan 0.000 0.514 51 Q N -0.115 119.501 119.800 -0.307 0.000 2.494 51 Q HA -0.157 4.186 4.340 0.005 0.000 0.266 51 Q C -0.852 175.060 176.000 -0.146 0.000 1.053 51 Q CA 0.843 56.500 55.803 -0.242 0.000 1.029 51 Q CB -1.549 27.180 28.738 -0.015 0.000 1.423 51 Q HN 0.656 nan 8.270 nan 0.000 0.516 52 K N -0.020 120.227 120.400 -0.254 0.000 2.123 52 K HA 0.617 4.940 4.320 0.005 0.000 0.259 52 K C 0.602 177.172 176.600 -0.050 0.000 0.960 52 K CA 0.098 56.330 56.287 -0.091 0.000 0.872 52 K CB 1.514 33.968 32.500 -0.075 0.000 1.079 52 K HN 0.159 nan 8.250 nan 0.000 0.440 53 G N 0.682 109.550 108.800 0.113 0.000 2.583 53 G HA2 0.352 4.315 3.960 0.005 0.000 0.280 53 G HA3 0.352 4.315 3.960 0.005 0.000 0.280 53 G C -0.613 174.361 174.900 0.123 0.000 1.376 53 G CA -0.526 44.692 45.100 0.196 0.000 1.043 53 G HN 0.622 nan 8.290 nan 0.000 0.538 54 C N -0.649 118.729 119.300 0.132 0.000 2.349 54 C HA 0.547 5.010 4.460 0.005 0.000 0.361 54 C C 0.272 175.159 174.990 -0.172 0.000 1.189 54 C CA -0.829 58.198 59.018 0.016 0.000 2.155 54 C CB 1.210 28.980 27.740 0.049 0.000 2.336 54 C HN 0.684 nan 8.230 nan 0.000 0.540 55 N N 0.451 119.007 118.700 -0.240 0.000 2.437 55 N HA 0.390 5.133 4.740 0.005 0.000 0.259 55 N C -0.777 174.487 175.510 -0.409 0.000 0.983 55 N CA -0.352 52.555 53.050 -0.239 0.000 0.937 55 N CB 0.289 38.698 38.487 -0.130 0.000 1.122 55 N HN 0.546 nan 8.380 nan 0.000 0.499 56 F N 0.428 120.208 119.950 -0.283 0.000 2.668 56 F HA 0.177 4.707 4.527 0.004 0.000 0.301 56 F C 1.195 176.927 175.800 -0.112 0.000 1.106 56 F CA -0.544 57.313 58.000 -0.237 0.000 1.289 56 F CB -0.021 38.614 39.000 -0.609 0.000 1.006 56 F HN 0.299 nan 8.300 nan 0.000 0.535 57 S N 0.846 116.560 115.700 0.024 0.000 2.549 57 S HA 0.168 4.641 4.470 0.005 0.000 0.286 57 S C 1.035 175.672 174.600 0.062 0.000 1.314 57 S CA -0.545 57.676 58.200 0.035 0.000 1.062 57 S CB 0.426 63.624 63.200 -0.003 0.000 0.865 57 S HN 0.588 nan 8.310 nan 0.000 0.498 58 R N -0.789 119.751 120.500 0.067 0.000 4.000 58 R HA -0.207 4.136 4.340 0.005 0.000 0.362 58 R C 0.561 176.918 176.300 0.094 0.000 1.183 58 R CA 0.832 56.969 56.100 0.063 0.000 1.011 58 R CB -2.797 27.527 30.300 0.041 0.000 1.501 58 R HN 0.974 nan 8.270 nan 0.000 0.553 59 A N 1.197 124.106 122.820 0.148 0.000 2.425 59 A HA 0.370 4.693 4.320 0.005 0.000 0.242 59 A C 0.543 178.223 177.584 0.160 0.000 1.077 59 A CA -0.112 52.041 52.037 0.193 0.000 0.781 59 A CB 0.310 19.501 19.000 0.319 0.000 1.020 59 A HN 0.239 nan 8.150 nan 0.000 0.494 60 M N 2.585 122.276 119.600 0.152 0.000 2.108 60 M HA 0.415 4.898 4.480 0.005 0.000 0.347 60 M C -0.732 175.659 176.300 0.152 0.000 1.326 60 M CA 0.197 55.570 55.300 0.122 0.000 1.126 60 M CB -0.277 32.384 32.600 0.101 0.000 1.606 60 M HN 0.497 nan 8.290 nan 0.000 0.462 61 L N 3.848 125.151 121.223 0.134 0.000 3.122 61 L HA 0.342 4.684 4.340 0.005 0.000 0.274 61 L C 0.278 177.222 176.870 0.123 0.000 1.222 61 L CA -0.339 54.598 54.840 0.161 0.000 1.028 61 L CB -0.015 42.159 42.059 0.192 0.000 1.386 61 L HN 0.649 nan 8.230 nan 0.000 0.578 62 K N 1.635 122.093 120.400 0.097 0.000 2.437 62 K HA -0.113 4.210 4.320 0.005 0.000 0.277 62 K C -0.088 176.569 176.600 0.094 0.000 1.073 62 K CA 0.563 56.905 56.287 0.091 0.000 1.105 62 K CB 0.189 32.737 32.500 0.080 0.000 0.881 62 K HN 0.141 nan 8.250 nan 0.000 0.475 63 D N 0.714 121.178 120.400 0.108 0.000 3.059 63 D HA -0.218 4.425 4.640 0.005 0.000 0.220 63 D C -0.263 176.076 176.300 0.065 0.000 1.169 63 D CA 1.357 55.413 54.000 0.094 0.000 0.902 63 D CB -1.310 39.535 40.800 0.074 0.000 1.116 63 D HN 0.678 nan 8.370 nan 0.000 0.417 64 A N -0.089 122.780 122.820 0.081 0.000 2.406 64 A HA 0.569 4.891 4.320 0.005 0.000 0.243 64 A C 0.550 178.145 177.584 0.019 0.000 1.082 64 A CA 0.142 52.197 52.037 0.030 0.000 0.786 64 A CB 0.601 19.655 19.000 0.091 0.000 1.029 64 A HN 0.276 nan 8.150 nan 0.000 0.495 65 I N 0.140 120.639 120.570 -0.117 0.000 2.499 65 I HA 0.372 4.545 4.170 0.005 0.000 0.288 65 I C -1.547 174.466 176.117 -0.173 0.000 1.048 65 I CA 0.007 61.276 61.300 -0.052 0.000 1.062 65 I CB 1.895 39.873 38.000 -0.038 0.000 1.238 65 I HN 0.529 nan 8.210 nan 0.000 0.426 66 F N 5.271 125.284 119.950 0.105 0.000 2.445 66 F HA 0.469 5.000 4.527 0.007 0.000 0.348 66 F C -0.031 175.836 175.800 0.111 0.000 1.125 66 F CA -0.693 57.392 58.000 0.141 0.000 0.983 66 F CB 1.542 40.558 39.000 0.026 0.000 1.198 66 F HN 0.150 nan 8.300 nan 0.000 0.436 67 K N 1.891 122.455 120.400 0.274 0.000 2.358 67 K HA 0.407 4.729 4.320 0.005 0.000 0.260 67 K C -0.056 176.672 176.600 0.212 0.000 0.956 67 K CA -0.608 55.804 56.287 0.208 0.000 0.834 67 K CB 1.804 34.390 32.500 0.143 0.000 1.102 67 K HN 0.619 nan 8.250 nan 0.000 0.431 68 S N 0.488 116.311 115.700 0.205 0.000 3.631 68 S HA -0.167 4.306 4.470 0.005 0.000 0.366 68 S C -0.027 174.695 174.600 0.203 0.000 0.993 68 S CA 0.386 58.693 58.200 0.178 0.000 1.167 68 S CB -1.759 61.511 63.200 0.117 0.000 0.909 68 S HN 0.646 nan 8.310 nan 0.000 0.478 69 C N 1.261 120.714 119.300 0.255 0.000 2.470 69 C HA 0.625 5.088 4.460 0.005 0.000 0.341 69 C C 0.564 175.718 174.990 0.273 0.000 1.190 69 C CA -0.867 58.352 59.018 0.334 0.000 1.904 69 C CB 1.506 29.581 27.740 0.558 0.000 2.354 69 C HN 0.641 nan 8.230 nan 0.000 0.509 70 D N 1.474 122.064 120.400 0.316 0.000 2.396 70 D HA 0.344 4.987 4.640 0.005 0.000 0.225 70 D C -0.115 176.395 176.300 0.350 0.000 1.121 70 D CA -0.023 54.135 54.000 0.264 0.000 0.853 70 D CB 0.480 41.430 40.800 0.251 0.000 1.043 70 D HN 0.488 nan 8.370 nan 0.000 0.500 71 L N 2.464 123.790 121.223 0.172 0.000 3.017 71 L HA 0.204 4.547 4.340 0.005 0.000 0.255 71 L C 0.559 177.446 176.870 0.028 0.000 1.247 71 L CA -0.324 54.559 54.840 0.072 0.000 1.038 71 L CB 0.249 42.227 42.059 -0.135 0.000 1.380 71 L HN 0.167 nan 8.230 nan 0.000 0.548 72 S N 1.545 117.251 115.700 0.010 0.000 2.563 72 S HA 0.033 4.506 4.470 0.005 0.000 0.294 72 S C 1.207 175.773 174.600 -0.056 0.000 1.279 72 S CA 0.069 58.172 58.200 -0.162 0.000 1.069 72 S CB 0.453 63.306 63.200 -0.579 0.000 0.828 72 S HN 0.409 nan 8.310 nan 0.000 0.497 73 M N -1.509 118.047 119.600 -0.074 0.000 2.811 73 M HA -0.233 4.250 4.480 0.005 0.000 0.183 73 M C 0.467 176.744 176.300 -0.038 0.000 0.618 73 M CA 0.821 56.111 55.300 -0.017 0.000 0.633 73 M CB -3.017 29.640 32.600 0.095 0.000 2.305 73 M HN 0.774 nan 8.290 nan 0.000 0.472 74 A N 1.143 123.903 122.820 -0.100 0.000 2.511 74 A HA 0.311 4.634 4.320 0.005 0.000 0.242 74 A C 0.524 177.898 177.584 -0.350 0.000 1.069 74 A CA 0.313 52.208 52.037 -0.237 0.000 0.763 74 A CB 0.169 18.888 19.000 -0.469 0.000 1.001 74 A HN 0.328 nan 8.150 nan 0.000 0.498 75 D N 1.821 122.028 120.400 -0.322 0.000 2.428 75 D HA 0.393 5.036 4.640 0.005 0.000 0.221 75 D C -0.580 175.512 176.300 -0.347 0.000 1.123 75 D CA -0.168 53.667 54.000 -0.274 0.000 0.869 75 D CB -0.060 40.649 40.800 -0.152 0.000 1.032 75 D HN 0.319 nan 8.370 nan 0.000 0.506 76 F N 2.016 121.814 119.950 -0.253 0.000 2.639 76 F HA 0.270 4.800 4.527 0.004 0.000 0.300 76 F C 1.267 177.004 175.800 -0.106 0.000 1.109 76 F CA -0.475 57.411 58.000 -0.190 0.000 1.335 76 F CB 0.108 38.893 39.000 -0.357 0.000 1.014 76 F HN 0.008 nan 8.300 nan 0.000 0.537 77 R N 0.827 121.342 120.500 0.025 0.000 2.585 77 R HA -0.043 4.299 4.340 0.005 0.000 0.275 77 R C 0.590 176.912 176.300 0.037 0.000 1.018 77 R CA 0.597 56.713 56.100 0.027 0.000 1.072 77 R CB -0.238 30.060 30.300 -0.003 0.000 0.953 77 R HN 0.354 nan 8.270 nan 0.000 0.419 78 N N -0.756 117.960 118.700 0.027 0.000 2.713 78 N HA -0.234 4.509 4.740 0.005 0.000 0.251 78 N C -0.499 175.018 175.510 0.011 0.000 1.117 78 N CA 1.168 54.224 53.050 0.010 0.000 0.770 78 N CB -0.880 37.614 38.487 0.012 0.000 1.137 78 N HN 0.723 nan 8.380 nan 0.000 0.566 79 S N -1.499 114.216 115.700 0.025 0.000 2.600 79 S HA 0.510 4.983 4.470 0.005 0.000 0.265 79 S C 0.347 174.913 174.600 -0.057 0.000 1.325 79 S CA -0.636 57.586 58.200 0.037 0.000 1.002 79 S CB 1.621 64.905 63.200 0.139 0.000 0.921 79 S HN 0.119 nan 8.310 nan 0.000 0.554 80 S N 1.033 116.717 115.700 -0.027 0.000 2.461 80 S HA 0.627 5.100 4.470 0.005 0.000 0.322 80 S C 0.197 174.756 174.600 -0.069 0.000 1.063 80 S CA -0.497 57.665 58.200 -0.064 0.000 1.120 80 S CB 0.940 64.137 63.200 -0.004 0.000 0.968 80 S HN 0.986 nan 8.310 nan 0.000 0.467 81 A N 2.787 125.489 122.820 -0.197 0.000 2.631 81 A HA 0.380 4.703 4.320 0.005 0.000 0.294 81 A C 0.173 177.761 177.584 0.007 0.000 1.156 81 A CA -0.436 51.519 52.037 -0.135 0.000 0.963 81 A CB -0.110 18.702 19.000 -0.313 0.000 1.202 81 A HN 0.661 nan 8.150 nan 0.000 0.523 82 L N 0.940 122.172 121.223 0.014 0.000 2.584 82 L HA 0.418 4.760 4.340 0.005 0.000 0.272 82 L C 1.213 178.159 176.870 0.127 0.000 1.195 82 L CA 2.002 56.888 54.840 0.077 0.000 0.920 82 L CB -0.105 41.995 42.059 0.068 0.000 1.173 82 L HN 0.943 nan 8.230 nan 0.000 0.489 83 G N 4.210 113.100 108.800 0.151 0.000 2.153 83 G HA2 -0.321 3.641 3.960 0.005 0.000 0.252 83 G HA3 -0.321 3.641 3.960 0.005 0.000 0.252 83 G C 0.448 175.507 174.900 0.265 0.000 0.994 83 G CA 0.326 45.571 45.100 0.242 0.000 0.698 83 G HN 0.819 nan 8.290 nan 0.000 0.521 84 I N 0.445 121.149 120.570 0.224 0.000 2.754 84 I HA 0.345 4.517 4.170 0.005 0.000 0.285 84 I C 0.263 176.521 176.117 0.235 0.000 1.166 84 I CA 0.018 61.442 61.300 0.207 0.000 1.417 84 I CB 0.412 38.520 38.000 0.179 0.000 1.382 84 I HN 0.248 nan 8.210 nan 0.000 0.588 85 E N 7.752 128.067 120.200 0.192 0.000 2.199 85 E HA 0.476 4.829 4.350 0.005 0.000 0.265 85 E C -1.144 175.547 176.600 0.151 0.000 0.882 85 E CA -0.531 55.958 56.400 0.149 0.000 0.759 85 E CB 2.278 32.019 29.700 0.069 0.000 1.148 85 E HN 0.464 nan 8.360 nan 0.000 0.412 86 I N 3.799 124.399 120.570 0.051 0.000 2.439 86 I HA 0.355 4.528 4.170 0.005 0.000 0.283 86 I C -0.546 175.540 176.117 -0.053 0.000 1.023 86 I CA -0.709 60.604 61.300 0.021 0.000 1.100 86 I CB 0.860 38.791 38.000 -0.115 0.000 1.238 86 I HN 0.221 nan 8.210 nan 0.000 0.445 87 R N 5.352 125.861 120.500 0.015 0.000 2.575 87 R HA 0.400 4.743 4.340 0.005 0.000 0.293 87 R C -0.209 176.129 176.300 0.064 0.000 0.983 87 R CA -0.947 55.131 56.100 -0.038 0.000 0.887 87 R CB 1.400 31.734 30.300 0.057 0.000 1.184 87 R HN 0.622 nan 8.270 nan 0.000 0.445 88 H N -0.517 118.529 119.070 -0.039 0.000 2.713 88 H HA -0.177 4.382 4.556 0.004 0.000 0.311 88 H C -0.369 174.966 175.328 0.011 0.000 1.175 88 H CA 0.620 56.663 56.048 -0.008 0.000 1.143 88 H CB -1.301 28.475 29.762 0.023 0.000 1.434 88 H HN 0.478 nan 8.280 nan 0.000 0.418 89 C N 0.640 119.964 119.300 0.038 0.000 2.399 89 C HA 0.482 4.945 4.460 0.005 0.000 0.348 89 C C 1.262 176.253 174.990 0.001 0.000 1.183 89 C CA -0.950 58.098 59.018 0.050 0.000 2.023 89 C CB 2.249 30.009 27.740 0.033 0.000 2.361 89 C HN 0.371 nan 8.230 nan 0.000 0.521 90 R N 1.487 122.003 120.500 0.027 0.000 2.202 90 R HA 0.502 4.845 4.340 0.005 0.000 0.334 90 R C -0.137 176.153 176.300 -0.018 0.000 1.036 90 R CA 0.098 56.194 56.100 -0.006 0.000 0.878 90 R CB 1.024 31.333 30.300 0.014 0.000 1.067 90 R HN 0.923 nan 8.270 nan 0.000 0.457 91 A N 4.483 127.276 122.820 -0.045 0.000 2.610 91 A HA 0.070 4.393 4.320 0.005 0.000 0.290 91 A C 0.213 177.781 177.584 -0.027 0.000 1.001 91 A CA -0.408 51.613 52.037 -0.027 0.000 1.004 91 A CB 0.201 19.204 19.000 0.006 0.000 1.220 91 A HN 0.745 nan 8.150 nan 0.000 0.507 92 Q N 0.317 120.087 119.800 -0.049 0.000 2.263 92 Q HA 0.360 4.703 4.340 0.005 0.000 0.289 92 Q C 1.258 177.250 176.000 -0.014 0.000 1.061 92 Q CA 1.501 57.298 55.803 -0.011 0.000 0.927 92 Q CB 0.090 28.816 28.738 -0.020 0.000 1.154 92 Q HN 1.305 nan 8.270 nan 0.000 0.378 93 G N 2.352 111.186 108.800 0.057 0.000 2.184 93 G HA2 -0.335 3.628 3.960 0.005 0.000 0.264 93 G HA3 -0.335 3.628 3.960 0.005 0.000 0.264 93 G C 0.226 175.096 174.900 -0.050 0.000 0.975 93 G CA 0.045 45.164 45.100 0.033 0.000 0.642 93 G HN 1.032 nan 8.290 nan 0.000 0.536 94 A N -0.141 122.622 122.820 -0.094 0.000 2.483 94 A HA 0.475 4.798 4.320 0.005 0.000 0.238 94 A C 0.255 177.593 177.584 -0.410 0.000 1.070 94 A CA 0.830 52.712 52.037 -0.258 0.000 0.770 94 A CB 0.405 19.233 19.000 -0.287 0.000 1.008 94 A HN 0.407 nan 8.150 nan 0.000 0.497 95 D N 1.232 121.339 120.400 -0.489 0.000 2.414 95 D HA 0.490 5.133 4.640 0.005 0.000 0.232 95 D C -0.648 175.367 176.300 -0.474 0.000 1.070 95 D CA -0.289 53.495 54.000 -0.361 0.000 0.839 95 D CB 0.362 41.053 40.800 -0.182 0.000 1.079 95 D HN 0.287 nan 8.370 nan 0.000 0.521 96 F N 1.627 121.487 119.950 -0.150 0.000 2.653 96 F HA 0.289 4.819 4.527 0.004 0.000 0.304 96 F C 1.269 177.068 175.800 -0.001 0.000 1.092 96 F CA -0.443 57.508 58.000 -0.082 0.000 1.279 96 F CB 0.172 39.025 39.000 -0.245 0.000 1.044 96 F HN 0.003 nan 8.300 nan 0.000 0.564 97 R N 0.372 120.931 120.500 0.098 0.000 2.538 97 R HA 0.264 4.607 4.340 0.005 0.000 0.282 97 R C 1.448 177.795 176.300 0.077 0.000 1.009 97 R CA 1.057 57.214 56.100 0.095 0.000 1.063 97 R CB -0.174 30.157 30.300 0.052 0.000 0.945 97 R HN 0.457 nan 8.270 nan 0.000 0.414 98 G N 1.354 110.199 108.800 0.075 0.000 2.212 98 G HA2 -0.366 3.597 3.960 0.005 0.000 0.266 98 G HA3 -0.366 3.597 3.960 0.005 0.000 0.266 98 G C 0.329 175.235 174.900 0.010 0.000 0.978 98 G CA 0.107 45.230 45.100 0.037 0.000 0.632 98 G HN 0.897 nan 8.290 nan 0.000 0.537 99 A N 0.099 122.930 122.820 0.018 0.000 2.498 99 A HA 0.610 4.933 4.320 0.005 0.000 0.239 99 A C 0.781 178.187 177.584 -0.296 0.000 1.068 99 A CA 1.319 53.269 52.037 -0.145 0.000 0.766 99 A CB 0.581 19.490 19.000 -0.151 0.000 1.003 99 A HN 1.619 nan 8.150 nan 0.000 0.497 100 S N 0.983 116.453 115.700 -0.382 0.000 2.437 100 S HA 0.625 5.098 4.470 0.005 0.000 0.305 100 S C -0.461 173.823 174.600 -0.527 0.000 1.109 100 S CA -0.517 57.499 58.200 -0.306 0.000 1.099 100 S CB -0.103 63.019 63.200 -0.131 0.000 1.004 100 S HN 0.474 nan 8.310 nan 0.000 0.475 101 F N 4.566 124.486 119.950 -0.049 0.000 2.772 101 F HA 0.396 4.926 4.527 0.004 0.000 0.302 101 F C 0.507 176.226 175.800 -0.136 0.000 1.136 101 F CA -0.562 57.382 58.000 -0.094 0.000 1.322 101 F CB 0.067 38.986 39.000 -0.135 0.000 0.967 101 F HN 0.527 nan 8.300 nan 0.000 0.513 112 C N 3.203 122.074 119.300 -0.713 0.000 2.435 112 C HA 0.900 5.363 4.460 0.005 0.000 0.333 112 C C -0.149 174.318 174.990 -0.870 0.000 1.202 112 C CA -0.702 57.942 59.018 -0.623 0.000 1.830 112 C CB 1.350 28.922 27.740 -0.279 0.000 2.326 112 C HN 0.835 nan 8.230 nan 0.000 0.507 113 S N 1.121 116.494 115.700 -0.543 0.000 2.619 113 S HA 0.837 5.310 4.470 0.005 0.000 0.280 113 S C -1.023 173.404 174.600 -0.287 0.000 1.150 113 S CA -0.050 57.895 58.200 -0.426 0.000 0.978 113 S CB 1.072 64.119 63.200 -0.255 0.000 1.041 113 S HN 1.408 nan 8.310 nan 0.000 0.485 114 A N 3.468 125.972 122.820 -0.527 0.000 2.594 114 A HA 0.693 5.016 4.320 0.005 0.000 0.296 114 A C -2.322 174.854 177.584 -0.679 0.000 1.061 114 A CA -0.593 51.193 52.037 -0.418 0.000 0.689 114 A CB 1.006 19.721 19.000 -0.475 0.000 1.280 114 A HN 0.817 nan 8.150 nan 0.000 0.406 115 Y N 1.503 121.717 120.300 -0.144 0.000 2.646 115 Y HA 0.544 5.098 4.550 0.006 0.000 0.334 115 Y C -0.309 175.429 175.900 -0.270 0.000 1.004 115 Y CA -0.346 57.636 58.100 -0.196 0.000 1.301 115 Y CB 1.284 39.673 38.460 -0.118 0.000 1.093 115 Y HN 0.492 nan 8.280 nan 0.000 0.530 116 I N 3.970 124.375 120.570 -0.275 0.000 2.390 116 I HA 0.460 4.633 4.170 0.005 0.000 0.283 116 I C -0.403 175.437 176.117 -0.462 0.000 1.016 116 I CA -0.401 60.701 61.300 -0.329 0.000 1.151 116 I CB 1.389 39.169 38.000 -0.365 0.000 1.293 116 I HN 0.542 nan 8.210 nan 0.000 0.458 117 T N 0.485 114.734 114.554 -0.508 0.000 2.900 117 T HA 0.395 4.748 4.350 0.005 0.000 0.303 117 T C -0.002 174.363 174.700 -0.558 0.000 1.142 117 T CA -0.909 60.758 62.100 -0.723 0.000 1.007 117 T CB 1.516 69.555 68.868 -1.382 0.000 1.156 117 T HN 0.605 nan 8.240 nan 0.000 0.490 118 N N -0.169 118.255 118.700 -0.461 0.000 2.716 118 N HA -0.142 4.601 4.740 0.005 0.000 0.250 118 N C -0.767 174.536 175.510 -0.345 0.000 1.033 118 N CA 1.268 54.070 53.050 -0.413 0.000 0.727 118 N CB -0.904 37.073 38.487 -0.849 0.000 0.950 118 N HN 0.791 nan 8.380 nan 0.000 0.541 119 T N 0.060 114.418 114.554 -0.326 0.000 2.841 119 T HA 0.238 4.591 4.350 0.005 0.000 0.283 119 T C -0.111 174.408 174.700 -0.302 0.000 1.000 119 T CA -0.718 61.218 62.100 -0.272 0.000 0.977 119 T CB 1.457 70.155 68.868 -0.284 0.000 0.979 119 T HN 0.256 nan 8.240 nan 0.000 0.446 120 N N 3.248 121.823 118.700 -0.208 0.000 2.402 120 N HA 0.209 4.951 4.740 0.005 0.000 0.252 120 N C 0.280 175.665 175.510 -0.208 0.000 1.118 120 N CA -0.273 52.655 53.050 -0.204 0.000 0.945 120 N CB 0.235 38.653 38.487 -0.115 0.000 1.147 120 N HN 0.485 nan 8.380 nan 0.000 0.495 121 L N 2.143 123.174 121.223 -0.319 0.000 2.872 121 L HA 0.203 4.546 4.340 0.005 0.000 0.245 121 L C 0.296 177.100 176.870 -0.111 0.000 1.211 121 L CA -0.269 54.440 54.840 -0.219 0.000 1.013 121 L CB 0.201 41.994 42.059 -0.443 0.000 1.326 121 L HN 0.424 nan 8.230 nan 0.000 0.525 122 S N -0.047 115.562 115.700 -0.152 0.000 2.546 122 S HA 0.006 4.479 4.470 0.005 0.000 0.290 122 S C 0.350 174.884 174.600 -0.110 0.000 1.290 122 S CA 0.008 58.058 58.200 -0.249 0.000 1.069 122 S CB -0.058 62.995 63.200 -0.245 0.000 0.846 122 S HN 0.430 nan 8.310 nan 0.000 0.495 123 Y N -2.194 118.166 120.300 0.100 0.000 4.851 123 Y HA -0.332 4.221 4.550 0.005 0.000 0.235 123 Y C 0.920 176.873 175.900 0.088 0.000 0.998 123 Y CA 0.286 58.438 58.100 0.087 0.000 1.980 123 Y CB -2.585 35.898 38.460 0.037 0.000 1.561 123 Y HN 0.796 nan 8.280 nan 0.000 0.585 124 A N 0.740 123.674 122.820 0.191 0.000 2.425 124 A HA 0.416 4.739 4.320 0.005 0.000 0.242 124 A C 0.584 178.259 177.584 0.152 0.000 1.077 124 A CA 0.075 52.194 52.037 0.137 0.000 0.781 124 A CB 0.228 19.335 19.000 0.178 0.000 1.020 124 A HN 0.341 nan 8.150 nan 0.000 0.494 125 N N 0.823 119.523 118.700 0.000 0.000 2.501 125 N HA 0.400 5.143 4.740 0.005 0.000 0.245 125 N C -1.261 174.247 175.510 -0.004 0.000 0.974 125 N CA -0.201 52.882 53.050 0.055 0.000 0.941 125 N CB 0.362 38.867 38.487 0.030 0.000 1.122 125 N HN 0.460 nan 8.380 nan 0.000 0.507 126 F N 0.469 120.595 119.950 0.293 0.000 2.668 126 F HA 0.271 4.801 4.527 0.004 0.000 0.301 126 F C 1.011 176.888 175.800 0.128 0.000 1.106 126 F CA -0.358 57.804 58.000 0.271 0.000 1.289 126 F CB 0.223 39.444 39.000 0.370 0.000 1.006 126 F HN 0.192 nan 8.300 nan 0.000 0.535 127 S N 1.811 117.643 115.700 0.220 0.000 2.563 127 S HA -0.040 4.433 4.470 0.005 0.000 0.294 127 S C 1.010 175.657 174.600 0.079 0.000 1.279 127 S CA 0.036 58.307 58.200 0.119 0.000 1.069 127 S CB 0.131 63.380 63.200 0.081 0.000 0.828 127 S HN 0.412 nan 8.310 nan 0.000 0.497 128 K N -1.276 119.137 120.400 0.021 0.000 3.426 128 K HA -0.181 4.142 4.320 0.005 0.000 0.315 128 K C -0.168 176.426 176.600 -0.011 0.000 1.293 128 K CA 0.536 56.817 56.287 -0.010 0.000 0.955 128 K CB -2.119 30.385 32.500 0.008 0.000 1.238 128 K HN 0.448 nan 8.250 nan 0.000 0.441 129 V N 1.626 121.547 119.914 0.012 0.000 2.715 129 V HA 0.081 4.204 4.120 0.005 0.000 0.299 129 V C 0.818 176.854 176.094 -0.097 0.000 1.054 129 V CA -0.274 62.060 62.300 0.057 0.000 1.077 129 V CB 1.731 33.704 31.823 0.251 0.000 0.972 129 V HN 0.023 nan 8.190 nan 0.000 0.484 130 V N 6.801 126.707 119.914 -0.014 0.000 2.311 130 V HA 0.370 4.493 4.120 0.005 0.000 0.275 130 V C -0.045 175.999 176.094 -0.083 0.000 1.022 130 V CA -0.169 62.077 62.300 -0.090 0.000 0.830 130 V CB 0.984 32.784 31.823 -0.039 0.000 1.012 130 V HN 0.624 nan 8.190 nan 0.000 0.452 131 L N 5.372 126.442 121.223 -0.254 0.000 2.556 131 L HA 0.460 4.803 4.340 0.005 0.000 0.243 131 L C 0.201 176.961 176.870 -0.184 0.000 1.331 131 L CA -0.028 54.647 54.840 -0.275 0.000 0.927 131 L CB 0.882 42.728 42.059 -0.355 0.000 1.219 131 L HN 0.602 nan 8.230 nan 0.000 0.490 132 E N 2.424 122.535 120.200 -0.148 0.000 2.227 132 E HA 0.259 4.612 4.350 0.005 0.000 0.282 132 E C -0.192 176.351 176.600 -0.094 0.000 1.015 132 E CA -0.623 55.721 56.400 -0.093 0.000 0.823 132 E CB 0.961 30.617 29.700 -0.073 0.000 1.081 132 E HN 0.200 nan 8.360 nan 0.000 0.396 133 K N 0.232 120.607 120.400 -0.042 0.000 3.071 133 K HA -0.206 4.117 4.320 0.005 0.000 0.265 133 K C -0.618 175.932 176.600 -0.084 0.000 1.060 133 K CA 0.123 56.393 56.287 -0.028 0.000 0.767 133 K CB -2.101 30.398 32.500 -0.001 0.000 1.241 133 K HN 0.474 nan 8.250 nan 0.000 0.486 134 C N 0.790 120.016 119.300 -0.122 0.000 2.354 134 C HA 0.301 4.764 4.460 0.005 0.000 0.381 134 C C 0.793 175.703 174.990 -0.134 0.000 1.240 134 C CA -0.855 58.031 59.018 -0.221 0.000 2.089 134 C CB 1.123 28.672 27.740 -0.317 0.000 2.234 134 C HN 0.253 nan 8.230 nan 0.000 0.544 135 E N 1.685 121.752 120.200 -0.222 0.000 2.046 135 E HA 0.304 4.657 4.350 0.005 0.000 0.279 135 E C -0.693 175.766 176.600 -0.235 0.000 0.989 135 E CA 0.158 56.514 56.400 -0.073 0.000 0.798 135 E CB 0.640 30.365 29.700 0.042 0.000 1.086 135 E HN 0.525 nan 8.360 nan 0.000 0.399 136 L N 3.620 124.775 121.223 -0.114 0.000 3.291 136 L HA 0.276 4.619 4.340 0.005 0.000 0.307 136 L C 0.061 176.954 176.870 0.039 0.000 1.303 136 L CA -0.646 54.133 54.840 -0.101 0.000 0.949 136 L CB 0.128 42.225 42.059 0.063 0.000 1.375 136 L HN 0.381 nan 8.230 nan 0.000 0.596 137 W N -0.168 121.160 121.300 0.048 0.000 2.359 137 W HA 0.419 5.081 4.660 0.004 0.000 0.344 137 W C 0.180 176.693 176.519 -0.011 0.000 1.170 137 W CA -0.518 56.859 57.345 0.054 0.000 1.296 137 W CB 0.516 30.003 29.460 0.045 0.000 1.197 137 W HN 0.244 nan 8.180 nan 0.000 0.618 138 E N 0.275 120.683 120.200 0.346 0.000 2.476 138 E HA -0.231 4.122 4.350 0.005 0.000 0.251 138 E C -0.376 176.185 176.600 -0.065 0.000 1.130 138 E CA 0.551 57.053 56.400 0.169 0.000 0.736 138 E CB -1.542 28.343 29.700 0.308 0.000 1.298 138 E HN 0.388 nan 8.360 nan 0.000 0.400 139 N N 0.741 119.348 118.700 -0.156 0.000 2.472 139 N HA 0.354 5.097 4.740 0.005 0.000 0.289 139 N C -0.082 175.105 175.510 -0.538 0.000 1.156 139 N CA -0.528 52.234 53.050 -0.480 0.000 0.940 139 N CB 1.168 39.093 38.487 -0.937 0.000 1.200 139 N HN 0.106 nan 8.380 nan 0.000 0.511 140 R N 0.446 120.606 120.500 -0.567 0.000 2.294 140 R HA 0.262 4.605 4.340 0.005 0.000 0.319 140 R C -0.499 175.478 176.300 -0.539 0.000 0.984 140 R CA -0.361 55.480 56.100 -0.432 0.000 0.861 140 R CB 0.479 30.618 30.300 -0.268 0.000 1.104 140 R HN 0.627 nan 8.270 nan 0.000 0.451 141 W N 4.940 125.968 121.300 -0.454 0.000 2.599 141 W HA 0.338 5.001 4.660 0.005 0.000 0.396 141 W C -0.384 176.007 176.519 -0.214 0.000 0.944 141 W CA -0.443 56.687 57.345 -0.358 0.000 2.042 141 W CB 0.376 29.438 29.460 -0.662 0.000 1.184 141 W HN 0.335 nan 8.180 nan 0.000 0.604 142 I N 1.931 122.437 120.570 -0.107 0.000 2.662 142 I HA 0.089 4.262 4.170 0.005 0.000 0.285 142 I C 1.628 177.518 176.117 -0.378 0.000 1.161 142 I CA 1.351 62.557 61.300 -0.156 0.000 1.415 142 I CB -0.066 37.818 38.000 -0.192 0.000 1.385 142 I HN 0.445 nan 8.210 nan 0.000 0.552 143 G N 4.518 113.229 108.800 -0.148 0.000 2.166 143 G HA2 -0.273 3.689 3.960 0.005 0.000 0.260 143 G HA3 -0.273 3.689 3.960 0.005 0.000 0.260 143 G C 0.503 175.417 174.900 0.023 0.000 0.986 143 G CA 0.100 45.127 45.100 -0.121 0.000 0.683 143 G HN 1.024 nan 8.290 nan 0.000 0.527 144 A N -0.045 122.867 122.820 0.153 0.000 2.540 144 A HA 0.489 4.811 4.320 0.005 0.000 0.239 144 A C 0.735 178.485 177.584 0.277 0.000 1.061 144 A CA 0.447 52.684 52.037 0.332 0.000 0.758 144 A CB 0.286 19.679 19.000 0.655 0.000 0.991 144 A HN 0.440 nan 8.150 nan 0.000 0.502 145 Q N 1.593 121.565 119.800 0.286 0.000 2.349 145 Q HA 0.314 4.656 4.340 0.005 0.000 0.254 145 Q C 0.442 176.596 176.000 0.257 0.000 0.980 145 Q CA -0.080 55.842 55.803 0.200 0.000 0.924 145 Q CB 1.288 30.125 28.738 0.165 0.000 1.209 145 Q HN 0.880 nan 8.270 nan 0.000 0.445 146 V N 0.759 120.760 119.914 0.146 0.000 3.159 146 V HA 0.270 4.393 4.120 0.005 0.000 0.333 146 V C 0.429 176.556 176.094 0.056 0.000 1.424 146 V CA -0.360 62.049 62.300 0.182 0.000 1.125 146 V CB -0.169 31.780 31.823 0.210 0.000 1.075 146 V HN 0.564 nan 8.190 nan 0.000 0.482 147 L N 3.074 124.320 121.223 0.038 0.000 2.660 147 L HA 0.372 4.715 4.340 0.005 0.000 0.272 147 L C 1.643 178.508 176.870 -0.009 0.000 1.194 147 L CA 1.549 56.394 54.840 0.008 0.000 0.945 147 L CB -0.287 41.783 42.059 0.018 0.000 1.212 147 L HN 0.658 nan 8.230 nan 0.000 0.490 148 G N 2.212 110.988 108.800 -0.039 0.000 2.184 148 G HA2 -0.279 3.684 3.960 0.005 0.000 0.264 148 G HA3 -0.279 3.684 3.960 0.005 0.000 0.264 148 G C 0.462 175.296 174.900 -0.110 0.000 0.975 148 G CA 0.089 45.154 45.100 -0.058 0.000 0.642 148 G HN 0.965 nan 8.290 nan 0.000 0.536 149 A N -0.605 122.119 122.820 -0.160 0.000 2.366 149 A HA 0.741 5.064 4.320 0.005 0.000 0.249 149 A C 0.624 177.932 177.584 -0.460 0.000 1.084 149 A CA 1.194 53.033 52.037 -0.330 0.000 0.794 149 A CB 0.801 19.526 19.000 -0.459 0.000 1.034 149 A HN 1.385 nan 8.150 nan 0.000 0.491 150 T N 0.061 114.277 114.554 -0.562 0.000 2.848 150 T HA 0.587 4.940 4.350 0.005 0.000 0.285 150 T C -0.740 173.540 174.700 -0.700 0.000 0.995 150 T CA -0.328 61.461 62.100 -0.520 0.000 0.970 150 T CB 0.072 68.779 68.868 -0.268 0.000 0.976 150 T HN 0.372 nan 8.240 nan 0.000 0.441 151 F N 2.475 122.220 119.950 -0.342 0.000 2.654 151 F HA 0.390 4.919 4.527 0.004 0.000 0.303 151 F C 1.563 177.277 175.800 -0.143 0.000 1.099 151 F CA -0.605 57.239 58.000 -0.259 0.000 1.270 151 F CB 0.391 39.215 39.000 -0.293 0.000 1.024 151 F HN 0.491 nan 8.300 nan 0.000 0.548 152 S N 0.494 116.190 115.700 -0.007 0.000 2.563 152 S HA 0.324 4.797 4.470 0.005 0.000 0.294 152 S C 1.399 176.049 174.600 0.084 0.000 1.279 152 S CA 1.111 59.349 58.200 0.064 0.000 1.069 152 S CB 0.138 63.371 63.200 0.056 0.000 0.828 152 S HN 0.915 nan 8.310 nan 0.000 0.497 153 G N 3.614 112.501 108.800 0.145 0.000 2.205 153 G HA2 -0.247 3.715 3.960 0.005 0.000 0.261 153 G HA3 -0.247 3.715 3.960 0.005 0.000 0.261 153 G C 0.304 175.257 174.900 0.089 0.000 0.980 153 G CA 0.329 45.501 45.100 0.119 0.000 0.632 153 G HN 0.919 nan 8.290 nan 0.000 0.533 154 S N 0.397 116.151 115.700 0.090 0.000 2.603 154 S HA 0.452 4.925 4.470 0.005 0.000 0.268 154 S C -0.082 174.582 174.600 0.108 0.000 1.317 154 S CA -0.109 58.137 58.200 0.077 0.000 1.012 154 S CB 1.485 64.727 63.200 0.070 0.000 0.926 154 S HN 0.373 nan 8.310 nan 0.000 0.539 155 D N 1.170 121.651 120.400 0.136 0.000 2.365 155 D HA 0.221 4.864 4.640 0.005 0.000 0.237 155 D C -0.230 176.212 176.300 0.236 0.000 1.190 155 D CA -0.325 53.791 54.000 0.194 0.000 0.867 155 D CB 0.449 41.414 40.800 0.274 0.000 1.050 155 D HN 0.170 nan 8.370 nan 0.000 0.491 156 L N 2.823 124.161 121.223 0.191 0.000 2.700 156 L HA 0.129 4.472 4.340 0.005 0.000 0.234 156 L C 0.934 177.996 176.870 0.321 0.000 1.156 156 L CA -0.049 54.935 54.840 0.240 0.000 0.946 156 L CB -0.471 41.644 42.059 0.093 0.000 1.216 156 L HN 0.324 nan 8.230 nan 0.000 0.493 157 S N -0.764 115.096 115.700 0.266 0.000 2.576 157 S HA 0.407 4.880 4.470 0.005 0.000 0.272 157 S C 1.391 176.133 174.600 0.237 0.000 1.352 157 S CA 0.087 58.412 58.200 0.208 0.000 1.021 157 S CB 0.749 64.015 63.200 0.109 0.000 0.887 157 S HN 0.580 nan 8.310 nan 0.000 0.542 158 G N 0.895 109.797 108.800 0.170 0.000 2.148 158 G HA2 -0.070 3.893 3.960 0.005 0.000 0.254 158 G HA3 -0.070 3.893 3.960 0.005 0.000 0.254 158 G C 0.439 175.404 174.900 0.109 0.000 0.981 158 G CA 0.029 45.209 45.100 0.132 0.000 0.670 158 G HN 1.403 nan 8.290 nan 0.000 0.528 159 G N -0.674 108.212 108.800 0.143 0.000 2.451 159 G HA2 0.595 4.557 3.960 0.005 0.000 0.303 159 G HA3 0.595 4.557 3.960 0.005 0.000 0.303 159 G C -0.367 174.355 174.900 -0.297 0.000 1.166 159 G CA 0.153 45.188 45.100 -0.109 0.000 0.884 159 G HN 0.547 nan 8.290 nan 0.000 0.514 160 E N 0.216 120.124 120.200 -0.487 0.000 2.102 160 E HA 0.456 4.809 4.350 0.005 0.000 0.263 160 E C -1.135 175.150 176.600 -0.525 0.000 0.894 160 E CA -0.645 55.559 56.400 -0.328 0.000 0.746 160 E CB 0.460 30.047 29.700 -0.189 0.000 1.129 160 E HN 0.240 nan 8.360 nan 0.000 0.416 161 F N 2.670 122.561 119.950 -0.098 0.000 2.928 161 F HA 0.239 4.769 4.527 0.004 0.000 0.337 161 F C 0.305 176.100 175.800 -0.009 0.000 1.259 161 F CA -0.668 57.163 58.000 -0.283 0.000 1.267 161 F CB 0.267 38.987 39.000 -0.467 0.000 0.986 161 F HN 0.269 nan 8.300 nan 0.000 0.507 162 S N -1.401 114.378 115.700 0.131 0.000 2.580 162 S HA 0.300 4.773 4.470 0.005 0.000 0.274 162 S C 0.741 175.433 174.600 0.154 0.000 1.329 162 S CA -0.354 57.935 58.200 0.149 0.000 1.036 162 S CB 0.904 64.157 63.200 0.089 0.000 0.919 162 S HN 0.396 nan 8.310 nan 0.000 0.515 163 T N 0.976 115.628 114.554 0.163 0.000 3.886 163 T HA -0.203 4.150 4.350 0.005 0.000 0.371 163 T C -0.809 174.002 174.700 0.185 0.000 0.760 163 T CA 1.157 63.342 62.100 0.143 0.000 1.966 163 T CB -2.245 66.687 68.868 0.105 0.000 1.793 163 T HN 0.765 nan 8.240 nan 0.000 0.798 164 F N 1.270 121.204 119.950 -0.026 0.000 2.561 164 F HA 0.506 5.036 4.527 0.005 0.000 0.313 164 F C -0.728 174.939 175.800 -0.221 0.000 1.126 164 F CA -1.446 56.459 58.000 -0.159 0.000 0.918 164 F CB 1.740 40.573 39.000 -0.278 0.000 1.199 164 F HN 0.003 nan 8.300 nan 0.000 0.444 165 D N 5.076 125.112 120.400 -0.607 0.000 2.441 165 D HA 0.085 4.728 4.640 0.005 0.000 0.221 165 D C 0.302 176.374 176.300 -0.380 0.000 1.156 165 D CA -0.163 53.641 54.000 -0.327 0.000 0.896 165 D CB 0.257 40.945 40.800 -0.186 0.000 1.028 165 D HN 0.619 nan 8.370 nan 0.000 0.509 166 W N 2.054 123.275 121.300 -0.132 0.000 2.525 166 W HA 0.004 4.666 4.660 0.004 0.000 0.259 166 W C 1.760 178.332 176.519 0.089 0.000 1.253 166 W CA 0.107 57.388 57.345 -0.108 0.000 1.262 166 W CB 0.194 29.539 29.460 -0.192 0.000 1.122 166 W HN 0.476 nan 8.180 nan 0.000 0.607 167 E N -0.330 120.005 120.200 0.226 0.000 2.435 167 E HA 0.006 4.359 4.350 0.005 0.000 0.195 167 E C 2.135 178.809 176.600 0.123 0.000 1.029 167 E CA 0.580 57.081 56.400 0.169 0.000 0.865 167 E CB -0.029 29.731 29.700 0.100 0.000 0.833 167 E HN 0.222 nan 8.360 nan 0.000 0.510 168 A N 0.983 123.856 122.820 0.088 0.000 2.123 168 A HA 0.353 4.676 4.320 0.005 0.000 0.214 168 A C 1.070 178.652 177.584 -0.003 0.000 1.152 168 A CA 0.729 52.777 52.037 0.019 0.000 0.728 168 A CB 0.266 19.240 19.000 -0.044 0.000 0.814 168 A HN 0.197 nan 8.150 nan 0.000 0.464 169 A N -0.665 122.160 122.820 0.009 0.000 2.486 169 A HA 0.598 4.921 4.320 0.005 0.000 0.289 169 A C -0.795 176.577 177.584 -0.353 0.000 1.176 169 A CA -0.705 51.190 52.037 -0.236 0.000 0.757 169 A CB 0.577 19.348 19.000 -0.381 0.000 1.337 169 A HN 0.094 nan 8.150 nan 0.000 0.423 170 N N 0.214 118.651 118.700 -0.437 0.000 2.408 170 N HA 0.386 5.129 4.740 0.005 0.000 0.257 170 N C -1.138 174.103 175.510 -0.448 0.000 1.064 170 N CA -0.073 52.802 53.050 -0.293 0.000 0.952 170 N CB 0.135 38.521 38.487 -0.169 0.000 1.093 170 N HN 0.438 nan 8.380 nan 0.000 0.490 171 F N 0.129 120.144 119.950 0.108 0.000 2.688 171 F HA 0.109 4.639 4.527 0.005 0.000 0.310 171 F C 1.257 177.076 175.800 0.031 0.000 1.098 171 F CA -0.452 57.613 58.000 0.107 0.000 1.228 171 F CB -0.188 38.907 39.000 0.158 0.000 1.042 171 F HN 0.275 nan 8.300 nan 0.000 0.557 172 T N -1.786 112.837 114.554 0.114 0.000 2.946 172 T HA -0.036 4.317 4.350 0.005 0.000 0.311 172 T C 0.607 175.308 174.700 0.002 0.000 1.063 172 T CA 0.269 62.342 62.100 -0.045 0.000 1.139 172 T CB 0.260 69.078 68.868 -0.084 0.000 0.994 172 T HN 0.533 nan 8.240 nan 0.000 0.547 173 H N -2.020 117.078 119.070 0.046 0.000 3.395 173 H HA -0.175 4.384 4.556 0.005 0.000 0.222 173 H C 0.398 175.754 175.328 0.047 0.000 1.099 173 H CA 0.556 56.625 56.048 0.035 0.000 1.182 173 H CB -2.360 27.419 29.762 0.028 0.000 1.188 173 H HN 0.752 nan 8.280 nan 0.000 0.317 174 C N 1.800 121.173 119.300 0.122 0.000 2.534 174 C HA 0.197 4.660 4.460 0.005 0.000 0.385 174 C C 1.316 176.345 174.990 0.064 0.000 1.264 174 C CA -0.618 58.470 59.018 0.116 0.000 2.342 174 C CB 1.220 29.056 27.740 0.159 0.000 2.564 174 C HN 0.343 nan 8.230 nan 0.000 0.603 175 D N 1.771 122.213 120.400 0.069 0.000 2.339 175 D HA 0.258 4.901 4.640 0.005 0.000 0.241 175 D C 0.169 176.491 176.300 0.038 0.000 1.183 175 D CA 0.042 54.069 54.000 0.046 0.000 0.859 175 D CB 0.555 41.392 40.800 0.062 0.000 1.067 175 D HN 0.513 nan 8.370 nan 0.000 0.484 176 L N 3.093 124.307 121.223 -0.015 0.000 2.857 176 L HA 0.103 4.446 4.340 0.005 0.000 0.249 176 L C 1.127 177.998 176.870 0.002 0.000 1.172 176 L CA -0.320 54.497 54.840 -0.038 0.000 0.980 176 L CB 0.091 42.030 42.059 -0.200 0.000 1.299 176 L HN 0.368 nan 8.230 nan 0.000 0.535 177 T N -2.608 111.955 114.554 0.015 0.000 2.855 177 T HA -0.044 4.309 4.350 0.005 0.000 0.322 177 T C 0.964 175.702 174.700 0.063 0.000 1.088 177 T CA 0.002 62.118 62.100 0.027 0.000 1.104 177 T CB 0.479 69.358 68.868 0.019 0.000 0.996 177 T HN 0.342 nan 8.240 nan 0.000 0.549 178 N N 0.199 118.943 118.700 0.074 0.000 2.721 178 N HA -0.195 4.548 4.740 0.005 0.000 0.249 178 N C -0.949 174.612 175.510 0.085 0.000 1.072 178 N CA 1.023 54.118 53.050 0.074 0.000 0.710 178 N CB -1.446 37.074 38.487 0.055 0.000 0.993 178 N HN 0.742 nan 8.380 nan 0.000 0.547 179 S N -0.108 115.655 115.700 0.105 0.000 2.536 179 S HA 0.383 4.856 4.470 0.005 0.000 0.298 179 S C -0.475 174.213 174.600 0.147 0.000 1.083 179 S CA -0.834 57.468 58.200 0.170 0.000 0.995 179 S CB 2.016 65.414 63.200 0.330 0.000 1.058 179 S HN 0.352 nan 8.310 nan 0.000 0.488 180 E N 1.804 122.095 120.200 0.152 0.000 2.217 180 E HA 0.192 4.544 4.350 0.005 0.000 0.279 180 E C -0.109 176.642 176.600 0.252 0.000 1.068 180 E CA 0.008 56.488 56.400 0.134 0.000 0.882 180 E CB 0.013 29.761 29.700 0.080 0.000 1.039 180 E HN 0.581 nan 8.360 nan 0.000 0.418 181 L N 4.227 125.549 121.223 0.165 0.000 2.592 181 L HA 0.273 4.615 4.340 0.005 0.000 0.227 181 L C 1.516 178.558 176.870 0.287 0.000 1.127 181 L CA 0.204 55.140 54.840 0.161 0.000 0.884 181 L CB -0.817 41.145 42.059 -0.161 0.000 1.065 181 L HN 0.929 nan 8.230 nan 0.000 0.457 182 G N 2.310 111.252 108.800 0.235 0.000 2.629 182 G HA2 -0.443 3.520 3.960 0.005 0.000 0.313 182 G HA3 -0.443 3.520 3.960 0.005 0.000 0.313 182 G C 0.428 175.430 174.900 0.170 0.000 1.217 182 G CA 0.630 45.871 45.100 0.236 0.000 0.994 182 G HN 0.550 nan 8.290 nan 0.000 0.549 183 D N 0.573 121.111 120.400 0.230 0.000 2.388 183 D HA 0.390 5.032 4.640 0.005 0.000 0.221 183 D C 1.049 177.384 176.300 0.058 0.000 1.133 183 D CA -0.273 53.806 54.000 0.132 0.000 0.831 183 D CB -0.062 40.822 40.800 0.140 0.000 0.962 183 D HN 0.589 nan 8.370 nan 0.000 0.502 184 L N 1.306 122.466 121.223 -0.104 0.000 2.578 184 L HA 0.193 4.536 4.340 0.005 0.000 0.279 184 L C -0.310 176.387 176.870 -0.288 0.000 1.227 184 L CA 0.770 55.312 54.840 -0.496 0.000 0.900 184 L CB 0.366 41.680 42.059 -1.242 0.000 1.144 184 L HN 0.059 nan 8.230 nan 0.000 0.496 185 D N 4.215 124.479 120.400 -0.226 0.000 2.896 185 D HA 0.175 4.818 4.640 0.005 0.000 0.241 185 D C 0.948 177.159 176.300 -0.147 0.000 1.188 185 D CA -0.406 53.504 54.000 -0.151 0.000 0.879 185 D CB 1.420 42.174 40.800 -0.077 0.000 1.553 185 D HN 0.670 nan 8.370 nan 0.000 0.515 186 I N 0.807 121.295 120.570 -0.137 0.000 3.176 186 I HA 0.010 4.183 4.170 0.005 0.000 0.275 186 I C 1.387 177.455 176.117 -0.081 0.000 1.298 186 I CA 0.263 61.489 61.300 -0.123 0.000 1.445 186 I CB 0.049 37.980 38.000 -0.116 0.000 1.075 186 I HN 0.079 nan 8.210 nan 0.000 0.482 187 R N 1.333 121.795 120.500 -0.064 0.000 2.246 187 R HA 0.176 4.518 4.340 0.005 0.000 0.199 187 R C 2.017 178.299 176.300 -0.030 0.000 0.984 187 R CA 0.839 56.914 56.100 -0.042 0.000 1.015 187 R CB 0.107 30.387 30.300 -0.033 0.000 0.930 187 R HN 0.533 nan 8.270 nan 0.000 0.475 188 G N -0.258 108.523 108.800 -0.031 0.000 3.062 188 G HA2 0.205 4.168 3.960 0.005 0.000 0.228 188 G HA3 0.205 4.168 3.960 0.005 0.000 0.228 188 G C -0.130 174.772 174.900 0.005 0.000 1.094 188 G CA -0.036 45.059 45.100 -0.009 0.000 0.782 188 G HN -0.042 nan 8.290 nan 0.000 0.541 189 V N 0.856 120.761 119.914 -0.014 0.000 2.709 189 V HA 0.304 4.427 4.120 0.005 0.000 0.308 189 V C -1.238 174.853 176.094 -0.005 0.000 1.062 189 V CA -1.140 61.168 62.300 0.013 0.000 0.901 189 V CB 2.215 34.039 31.823 0.003 0.000 1.003 189 V HN 0.113 nan 8.190 nan 0.000 0.425 190 D N 3.988 124.403 120.400 0.026 0.000 2.342 190 D HA 0.188 4.831 4.640 0.005 0.000 0.260 190 D C 0.202 176.496 176.300 -0.009 0.000 1.278 190 D CA 0.330 54.332 54.000 0.003 0.000 0.910 190 D CB 0.747 41.556 40.800 0.016 0.000 1.079 190 D HN 0.481 nan 8.370 nan 0.000 0.496 191 L N 3.136 124.323 121.223 -0.060 0.000 3.141 191 L HA 0.176 4.518 4.340 0.005 0.000 0.267 191 L C 0.500 177.289 176.870 -0.135 0.000 1.281 191 L CA -0.517 54.267 54.840 -0.093 0.000 1.037 191 L CB 0.094 42.073 42.059 -0.133 0.000 1.407 191 L HN 0.287 nan 8.230 nan 0.000 0.566 192 Q N 1.257 120.964 119.800 -0.154 0.000 2.263 192 Q HA 0.251 4.594 4.340 0.005 0.000 0.289 192 Q C 1.311 177.052 176.000 -0.432 0.000 1.061 192 Q CA 1.400 57.074 55.803 -0.215 0.000 0.927 192 Q CB 0.732 29.370 28.738 -0.166 0.000 1.154 192 Q HN 0.443 nan 8.270 nan 0.000 0.378 193 G N 2.330 110.953 108.800 -0.296 0.000 2.184 193 G HA2 -0.256 3.707 3.960 0.005 0.000 0.264 193 G HA3 -0.256 3.707 3.960 0.005 0.000 0.264 193 G C -0.006 174.824 174.900 -0.116 0.000 0.975 193 G CA 0.092 45.054 45.100 -0.231 0.000 0.642 193 G HN 0.668 nan 8.290 nan 0.000 0.536 194 V N 1.086 120.918 119.914 -0.136 0.000 2.715 194 V HA 0.338 4.461 4.120 0.005 0.000 0.299 194 V C 0.813 176.868 176.094 -0.064 0.000 1.054 194 V CA 0.400 62.649 62.300 -0.085 0.000 1.077 194 V CB 1.345 33.100 31.823 -0.114 0.000 0.972 194 V HN 0.351 nan 8.190 nan 0.000 0.484 195 K N 5.533 125.907 120.400 -0.043 0.000 2.185 195 K HA 0.723 5.046 4.320 0.005 0.000 0.269 195 K C -1.044 175.518 176.600 -0.063 0.000 0.987 195 K CA -0.342 55.920 56.287 -0.041 0.000 0.865 195 K CB 1.389 33.881 32.500 -0.013 0.000 1.090 195 K HN 0.453 nan 8.250 nan 0.000 0.450 196 L N 1.699 122.879 121.223 -0.072 0.000 2.350 196 L HA 0.391 4.734 4.340 0.005 0.000 0.260 196 L C -0.537 176.296 176.870 -0.062 0.000 1.015 196 L CA -1.121 53.672 54.840 -0.079 0.000 0.821 196 L CB 2.115 44.107 42.059 -0.112 0.000 1.370 196 L HN 0.721 nan 8.230 nan 0.000 0.416 197 D N -1.215 119.159 120.400 -0.043 0.000 2.432 197 D HA 0.124 4.767 4.640 0.005 0.000 0.258 197 D C 0.589 176.816 176.300 -0.122 0.000 1.146 197 D CA -0.648 53.316 54.000 -0.061 0.000 1.015 197 D CB 0.501 41.313 40.800 0.020 0.000 1.107 197 D HN 0.610 nan 8.370 nan 0.000 0.529 198 N N -0.928 117.614 118.700 -0.263 0.000 2.223 198 N HA -0.263 4.480 4.740 0.005 0.000 0.185 198 N C 1.180 176.545 175.510 -0.241 0.000 1.016 198 N CA 1.051 53.924 53.050 -0.294 0.000 0.863 198 N CB -0.569 37.682 38.487 -0.394 0.000 0.983 198 N HN 0.438 nan 8.380 nan 0.000 0.429 199 Y N 0.385 120.663 120.300 -0.036 0.000 2.242 199 Y HA -0.003 4.550 4.550 0.004 0.000 0.291 199 Y C 2.491 178.365 175.900 -0.044 0.000 1.137 199 Y CA 0.922 59.002 58.100 -0.034 0.000 1.181 199 Y CB -0.501 37.943 38.460 -0.026 0.000 0.989 199 Y HN 0.175 nan 8.280 nan 0.000 0.527 200 Q N -0.111 119.743 119.800 0.091 0.000 2.083 200 Q HA -0.090 4.253 4.340 0.005 0.000 0.198 200 Q C 2.610 178.584 176.000 -0.044 0.000 0.969 200 Q CA 1.051 56.858 55.803 0.007 0.000 0.838 200 Q CB -0.333 28.388 28.738 -0.029 0.000 0.900 200 Q HN 0.512 nan 8.270 nan 0.000 0.436 201 A N 0.641 123.426 122.820 -0.060 0.000 1.883 201 A HA -0.256 4.066 4.320 0.005 0.000 0.217 201 A C 2.197 179.748 177.584 -0.056 0.000 1.186 201 A CA 1.922 53.915 52.037 -0.073 0.000 0.624 201 A CB -0.942 18.008 19.000 -0.083 0.000 0.822 201 A HN 0.335 nan 8.150 nan 0.000 0.444 202 S N -0.491 115.186 115.700 -0.038 0.000 2.359 202 S HA -0.139 4.334 4.470 0.005 0.000 0.224 202 S C 1.967 176.556 174.600 -0.018 0.000 1.035 202 S CA 1.584 59.771 58.200 -0.022 0.000 1.018 202 S CB -0.537 62.663 63.200 0.001 0.000 0.876 202 S HN 0.481 nan 8.310 nan 0.000 0.448 203 L N 0.771 121.988 121.223 -0.010 0.000 2.012 203 L HA -0.106 4.237 4.340 0.005 0.000 0.210 203 L C 2.516 179.361 176.870 -0.041 0.000 1.073 203 L CA 1.285 56.114 54.840 -0.018 0.000 0.748 203 L CB -0.554 41.496 42.059 -0.014 0.000 0.891 203 L HN 0.351 nan 8.230 nan 0.000 0.431 204 L N -1.261 119.924 121.223 -0.063 0.000 2.093 204 L HA -0.208 4.135 4.340 0.005 0.000 0.208 204 L C 2.706 179.536 176.870 -0.067 0.000 1.085 204 L CA 0.899 55.688 54.840 -0.085 0.000 0.755 204 L CB -0.334 41.653 42.059 -0.119 0.000 0.904 204 L HN 0.327 nan 8.230 nan 0.000 0.435 205 M N -0.886 118.680 119.600 -0.055 0.000 2.175 205 M HA -0.161 4.322 4.480 0.005 0.000 0.264 205 M C 2.216 178.495 176.300 -0.035 0.000 1.063 205 M CA 1.271 56.544 55.300 -0.045 0.000 1.119 205 M CB -0.893 31.682 32.600 -0.042 0.000 1.377 205 M HN 0.241 nan 8.290 nan 0.000 0.415 206 E N 1.179 121.361 120.200 -0.030 0.000 2.118 206 E HA -0.193 4.159 4.350 0.005 0.000 0.195 206 E C 1.910 178.497 176.600 -0.022 0.000 0.992 206 E CA 1.251 57.638 56.400 -0.021 0.000 0.804 206 E CB -0.098 29.593 29.700 -0.015 0.000 0.741 206 E HN 0.477 nan 8.360 nan 0.000 0.458 207 R N -0.330 120.153 120.500 -0.029 0.000 2.159 207 R HA -0.119 4.224 4.340 0.005 0.000 0.237 207 R C 1.975 178.259 176.300 -0.026 0.000 1.131 207 R CA 0.796 56.879 56.100 -0.028 0.000 0.982 207 R CB -0.148 30.128 30.300 -0.039 0.000 0.868 207 R HN 0.091 nan 8.270 nan 0.000 0.453 208 L N -0.721 120.485 121.223 -0.029 0.000 2.592 208 L HA 0.219 4.561 4.340 0.005 0.000 0.227 208 L C 1.263 178.121 176.870 -0.020 0.000 1.127 208 L CA 0.906 55.731 54.840 -0.025 0.000 0.884 208 L CB 0.337 42.378 42.059 -0.030 0.000 1.065 208 L HN 0.403 nan 8.230 nan 0.000 0.457 209 G N -0.275 108.514 108.800 -0.018 0.000 2.159 209 G HA2 -0.276 3.687 3.960 0.005 0.000 0.256 209 G HA3 -0.276 3.687 3.960 0.005 0.000 0.256 209 G C 0.380 175.272 174.900 -0.015 0.000 0.977 209 G CA 0.036 45.128 45.100 -0.014 0.000 0.652 209 G HN 0.290 nan 8.290 nan 0.000 0.531 210 I N 1.405 121.964 120.570 -0.018 0.000 2.365 210 I HA 0.558 4.731 4.170 0.005 0.000 0.291 210 I C 0.796 176.902 176.117 -0.017 0.000 1.004 210 I CA -0.320 60.969 61.300 -0.018 0.000 1.311 210 I CB 1.722 39.708 38.000 -0.023 0.000 1.401 210 I HN 0.244 nan 8.210 nan 0.000 0.491 211 A N 7.068 129.879 122.820 -0.014 0.000 2.260 211 A HA 0.553 4.875 4.320 0.005 0.000 0.312 211 A C -0.331 177.244 177.584 -0.014 0.000 1.321 211 A CA -0.457 51.573 52.037 -0.012 0.000 0.928 211 A CB 0.370 19.365 19.000 -0.009 0.000 1.158 211 A HN 0.484 nan 8.150 nan 0.000 0.542 212 V N 5.390 125.295 119.914 -0.016 0.000 2.408 212 V HA 0.167 4.290 4.120 0.005 0.000 0.267 212 V C 0.385 176.471 176.094 -0.014 0.000 1.047 212 V CA -0.293 61.995 62.300 -0.020 0.000 0.937 212 V CB 0.258 32.065 31.823 -0.027 0.000 0.999 212 V HN 0.673 nan 8.190 nan 0.000 0.472 213 I N 0.000 120.561 120.570 -0.015 0.000 2.984 213 I HA 0.000 4.173 4.170 0.005 0.000 0.288 213 I CA 0.000 61.293 61.300 -0.011 0.000 1.566 213 I CB 0.000 37.993 38.000 -0.011 0.000 1.214 213 I HN 0.000 nan 8.210 nan 0.000 0.494