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 1vdh_1_C DATA FIRST_RESID 3 DATA SEQUENCE RHVPEPTHTL EGWHVLHDFR LLDFARWFSA PLEAREDAWE ELKGLVREWR DATA SEQUENCE ELEEAGQGSY GIYQVVGHKA DLLFLNLRPG LDPLLEAEAR LSRSAFARYL DATA SEQUENCE GRSYSFYSVV ELGSQEKPLD PESPYVKPRL TPRVPKSGYV CFYPMNKRRQ DATA SEQUENCE GQDNWYMLPA KERASLMKAH GETGRKYQGE VMQVISGAQG LDDWEWGVDL DATA SEQUENCE FSEDPVQFKK IVYEMRFDEV SARYGEFGPF FVGKYLDEEA LRAFLGL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 R HA 0.000 nan 4.340 nan 0.000 0.208 3 R C 0.000 176.335 176.300 0.059 0.000 0.893 3 R CA 0.000 56.127 56.100 0.045 0.000 0.921 3 R CB 0.000 30.311 30.300 0.019 0.000 0.687 4 H N 1.494 120.563 119.070 -0.003 0.000 2.929 4 H HA 0.294 4.843 4.556 -0.012 0.000 0.317 4 H C -0.745 174.579 175.328 -0.007 0.000 1.031 4 H CA 0.372 56.417 56.048 -0.005 0.000 1.466 4 H CB 0.951 30.712 29.762 -0.002 0.000 1.482 4 H HN 0.190 nan 8.280 nan 0.000 0.561 5 V N 9.421 129.047 119.914 -0.481 0.000 2.328 5 V HA 0.176 4.289 4.120 -0.012 0.000 0.278 5 V C -1.781 174.038 176.094 -0.459 0.000 1.021 5 V CA -1.432 60.672 62.300 -0.327 0.000 0.838 5 V CB 1.100 32.806 31.823 -0.195 0.000 0.999 5 V HN 0.759 nan 8.190 nan 0.000 0.447 6 P HA 0.269 nan 4.420 nan 0.000 0.271 6 P C -0.540 176.698 177.300 -0.104 0.000 1.216 6 P CA -0.223 62.806 63.100 -0.118 0.000 0.776 6 P CB 1.114 32.823 31.700 0.015 0.000 0.881 7 E N 2.750 122.899 120.200 -0.085 0.000 3.374 7 E HA 0.211 4.555 4.350 -0.012 0.000 0.223 7 E C -2.098 174.453 176.600 -0.081 0.000 1.210 7 E CA -1.643 54.706 56.400 -0.084 0.000 0.987 7 E CB 0.616 30.261 29.700 -0.091 0.000 1.322 7 E HN 0.461 nan 8.360 nan 0.000 0.404 8 P HA -0.043 nan 4.420 nan 0.000 0.265 8 P C -0.093 177.118 177.300 -0.149 0.000 1.193 8 P CA 0.032 63.092 63.100 -0.066 0.000 0.765 8 P CB 0.736 32.401 31.700 -0.057 0.000 0.823 9 T N 3.334 117.870 114.554 -0.031 0.000 2.902 9 T HA 0.049 4.392 4.350 -0.012 0.000 0.301 9 T C 0.295 174.981 174.700 -0.023 0.000 1.012 9 T CA 0.236 62.345 62.100 0.015 0.000 1.151 9 T CB -0.369 68.589 68.868 0.151 0.000 0.946 9 T HN 0.373 nan 8.240 nan 0.000 0.542 10 H N 1.425 120.542 119.070 0.079 0.000 2.582 10 H HA 0.495 5.043 4.556 -0.012 0.000 0.345 10 H C 0.973 176.353 175.328 0.087 0.000 1.104 10 H CA -0.075 56.015 56.048 0.071 0.000 1.390 10 H CB 0.761 30.554 29.762 0.051 0.000 1.461 10 H HN 0.708 nan 8.280 nan 0.000 0.551 11 T N 0.675 115.349 114.554 0.200 0.000 2.900 11 T HA 0.591 4.934 4.350 -0.012 0.000 0.303 11 T C -0.939 173.832 174.700 0.119 0.000 1.142 11 T CA -1.107 61.085 62.100 0.154 0.000 1.007 11 T CB 1.151 70.103 68.868 0.140 0.000 1.156 11 T HN 0.340 nan 8.240 nan 0.000 0.490 12 L N 1.436 122.719 121.223 0.100 0.000 2.341 12 L HA 0.655 4.988 4.340 -0.012 0.000 0.278 12 L C -0.546 176.366 176.870 0.070 0.000 1.005 12 L CA -0.964 53.921 54.840 0.075 0.000 0.818 12 L CB 1.995 44.090 42.059 0.060 0.000 1.259 12 L HN 0.686 nan 8.230 nan 0.000 0.418 13 E N 1.124 121.360 120.200 0.061 0.000 2.175 13 E HA 0.548 4.891 4.350 -0.012 0.000 0.278 13 E C 0.141 176.783 176.600 0.069 0.000 0.969 13 E CA -0.142 56.291 56.400 0.056 0.000 0.796 13 E CB 2.036 31.762 29.700 0.042 0.000 1.104 13 E HN 0.646 nan 8.360 nan 0.000 0.395 14 G N 1.320 110.166 108.800 0.077 0.000 3.310 14 G HA2 0.150 4.103 3.960 -0.012 0.000 0.176 14 G HA3 0.150 4.103 3.960 -0.012 0.000 0.176 14 G C -0.835 174.211 174.900 0.243 0.000 1.307 14 G CA -0.526 44.617 45.100 0.072 0.000 0.935 14 G HN 0.314 nan 8.290 nan 0.000 0.628 15 W N 1.633 123.007 121.300 0.122 0.000 2.158 15 W HA 0.321 4.975 4.660 -0.010 0.000 0.339 15 W C 0.731 177.372 176.519 0.203 0.000 1.294 15 W CA -0.449 56.995 57.345 0.165 0.000 1.231 15 W CB -0.463 29.062 29.460 0.108 0.000 1.143 15 W HN 0.315 nan 8.180 nan 0.000 0.571 16 H N 0.717 119.947 119.070 0.267 0.000 2.562 16 H HA 0.368 4.917 4.556 -0.011 0.000 0.352 16 H C -0.460 174.959 175.328 0.152 0.000 1.125 16 H CA -0.376 55.785 56.048 0.189 0.000 1.379 16 H CB 1.497 31.399 29.762 0.233 0.000 1.464 16 H HN -0.072 nan 8.280 nan 0.000 0.563 17 V N 3.891 123.945 119.914 0.233 0.000 2.735 17 V HA 0.222 4.335 4.120 -0.012 0.000 0.310 17 V C -0.640 175.567 176.094 0.188 0.000 1.061 17 V CA -0.827 61.571 62.300 0.163 0.000 0.913 17 V CB 2.197 34.134 31.823 0.191 0.000 1.005 17 V HN 0.388 nan 8.190 nan 0.000 0.428 18 L N 3.598 124.845 121.223 0.041 0.000 2.406 18 L HA 0.669 5.002 4.340 -0.012 0.000 0.272 18 L C -1.037 175.734 176.870 -0.165 0.000 0.980 18 L CA -0.124 54.735 54.840 0.030 0.000 0.831 18 L CB 1.642 43.685 42.059 -0.026 0.000 1.253 18 L HN 0.699 nan 8.230 nan 0.000 0.406 19 H N 3.110 122.089 119.070 -0.152 0.000 2.556 19 H HA 0.483 5.032 4.556 -0.012 0.000 0.310 19 H C -1.081 174.065 175.328 -0.303 0.000 1.057 19 H CA -0.295 55.514 56.048 -0.397 0.000 1.264 19 H CB 1.129 30.491 29.762 -0.667 0.000 1.404 19 H HN 0.459 nan 8.280 nan 0.000 0.462 20 D N 4.249 124.509 120.400 -0.234 0.000 2.464 20 D HA 0.133 4.766 4.640 -0.012 0.000 0.243 20 D C -1.003 175.291 176.300 -0.010 0.000 1.104 20 D CA -0.560 53.418 54.000 -0.036 0.000 0.883 20 D CB 0.058 40.879 40.800 0.035 0.000 1.050 20 D HN 0.238 nan 8.370 nan 0.000 0.524 21 F N 3.097 123.116 119.950 0.115 0.000 2.404 21 F HA 0.487 5.007 4.527 -0.013 0.000 0.345 21 F C 1.163 177.087 175.800 0.207 0.000 1.110 21 F CA -0.454 57.626 58.000 0.132 0.000 1.130 21 F CB 1.116 40.126 39.000 0.016 0.000 1.129 21 F HN -0.050 nan 8.300 nan 0.000 0.500 22 R N 2.801 123.561 120.500 0.433 0.000 2.795 22 R HA 0.578 4.911 4.340 -0.012 0.000 0.275 22 R C -1.772 174.720 176.300 0.320 0.000 0.981 22 R CA -1.257 55.051 56.100 0.347 0.000 0.917 22 R CB 2.457 32.971 30.300 0.356 0.000 1.202 22 R HN 0.367 nan 8.270 nan 0.000 0.469 23 L N 2.285 123.664 121.223 0.260 0.000 2.309 23 L HA 0.414 4.747 4.340 -0.012 0.000 0.282 23 L C -0.606 176.392 176.870 0.213 0.000 1.036 23 L CA -0.851 54.148 54.840 0.265 0.000 0.806 23 L CB 1.329 43.533 42.059 0.242 0.000 1.220 23 L HN 0.452 nan 8.230 nan 0.000 0.429 24 L N 3.743 125.110 121.223 0.239 0.000 2.292 24 L HA 0.345 4.678 4.340 -0.012 0.000 0.284 24 L C -0.044 176.934 176.870 0.181 0.000 1.065 24 L CA 0.044 54.925 54.840 0.068 0.000 0.806 24 L CB 0.853 42.803 42.059 -0.181 0.000 1.175 24 L HN 0.516 nan 8.230 nan 0.000 0.431 25 D N 4.241 124.730 120.400 0.148 0.000 2.470 25 D HA 0.002 4.635 4.640 -0.012 0.000 0.226 25 D C 1.008 177.504 176.300 0.326 0.000 1.196 25 D CA 0.128 54.285 54.000 0.261 0.000 0.979 25 D CB 0.018 40.950 40.800 0.220 0.000 1.059 25 D HN 0.518 nan 8.370 nan 0.000 0.515 26 F N 2.276 122.396 119.950 0.282 0.000 2.091 26 F HA -0.260 4.260 4.527 -0.012 0.000 0.299 26 F C 2.549 178.603 175.800 0.425 0.000 1.103 26 F CA 1.598 59.845 58.000 0.411 0.000 1.228 26 F CB -0.631 38.560 39.000 0.318 0.000 0.984 26 F HN 0.470 nan 8.300 nan 0.000 0.477 27 A N -0.253 122.849 122.820 0.471 0.000 1.865 27 A HA -0.251 4.062 4.320 -0.012 0.000 0.217 27 A C 2.214 179.968 177.584 0.283 0.000 1.191 27 A CA 2.113 54.342 52.037 0.320 0.000 0.623 27 A CB -0.681 18.454 19.000 0.225 0.000 0.826 27 A HN 0.238 nan 8.150 nan 0.000 0.444 28 R N -1.307 119.371 120.500 0.297 0.000 2.073 28 R HA -0.117 4.216 4.340 -0.012 0.000 0.234 28 R C 2.082 178.564 176.300 0.304 0.000 1.134 28 R CA 1.544 57.832 56.100 0.314 0.000 0.952 28 R CB -0.597 29.923 30.300 0.366 0.000 0.850 28 R HN 0.850 nan 8.270 nan 0.000 0.433 29 W N 0.007 121.328 121.300 0.035 0.000 2.353 29 W HA -0.220 4.433 4.660 -0.011 0.000 0.319 29 W C 1.108 177.383 176.519 -0.407 0.000 1.207 29 W CA 1.347 58.431 57.345 -0.434 0.000 1.291 29 W CB -0.430 28.670 29.460 -0.600 0.000 1.159 29 W HN 0.077 nan 8.180 nan 0.000 0.478 30 F N 1.458 121.350 119.950 -0.097 0.000 2.546 30 F HA -0.162 4.358 4.527 -0.012 0.000 0.298 30 F C 2.638 178.339 175.800 -0.164 0.000 1.120 30 F CA 1.668 59.561 58.000 -0.178 0.000 1.456 30 F CB -0.434 38.587 39.000 0.035 0.000 1.088 30 F HN -0.117 nan 8.300 nan 0.000 0.572 31 S N -1.036 114.680 115.700 0.026 0.000 2.539 31 S HA 0.489 4.952 4.470 -0.012 0.000 0.221 31 S C 0.789 175.356 174.600 -0.055 0.000 0.987 31 S CA -0.173 58.035 58.200 0.012 0.000 0.929 31 S CB -0.325 62.917 63.200 0.069 0.000 0.832 31 S HN 0.074 nan 8.310 nan 0.000 0.492 32 A N 3.462 126.187 122.820 -0.158 0.000 2.386 32 A HA 0.592 4.905 4.320 -0.012 0.000 0.248 32 A C -2.152 175.312 177.584 -0.199 0.000 1.082 32 A CA -1.511 50.433 52.037 -0.154 0.000 0.789 32 A CB -0.403 18.451 19.000 -0.243 0.000 1.025 32 A HN 0.405 nan 8.150 nan 0.000 0.490 33 P HA -0.011 nan 4.420 nan 0.000 0.266 33 P C 0.833 178.036 177.300 -0.162 0.000 1.195 33 P CA -0.314 62.722 63.100 -0.106 0.000 0.768 33 P CB 0.572 32.242 31.700 -0.051 0.000 0.838 34 L N 3.347 124.485 121.223 -0.142 0.000 2.089 34 L HA -0.215 4.118 4.340 -0.012 0.000 0.213 34 L C 2.399 179.202 176.870 -0.111 0.000 1.079 34 L CA 2.008 56.759 54.840 -0.149 0.000 0.758 34 L CB -1.178 40.824 42.059 -0.095 0.000 0.891 34 L HN 0.542 nan 8.230 nan 0.000 0.433 35 E N -0.783 119.376 120.200 -0.067 0.000 2.051 35 E HA -0.258 4.085 4.350 -0.012 0.000 0.192 35 E C 2.072 178.659 176.600 -0.022 0.000 0.991 35 E CA 1.255 57.636 56.400 -0.031 0.000 0.799 35 E CB -0.176 29.515 29.700 -0.015 0.000 0.748 35 E HN 0.610 nan 8.360 nan 0.000 0.449 36 A N 1.333 124.130 122.820 -0.039 0.000 1.877 36 A HA -0.192 4.121 4.320 -0.012 0.000 0.216 36 A C 2.194 179.761 177.584 -0.028 0.000 1.186 36 A CA 1.642 53.681 52.037 0.004 0.000 0.620 36 A CB -0.491 18.526 19.000 0.027 0.000 0.822 36 A HN 0.213 nan 8.150 nan 0.000 0.443 37 R N -0.353 119.997 120.500 -0.249 0.000 2.075 37 R HA -0.107 4.226 4.340 -0.012 0.000 0.232 37 R C 2.139 178.462 176.300 0.038 0.000 1.126 37 R CA 1.576 57.427 56.100 -0.415 0.000 0.963 37 R CB -0.322 29.423 30.300 -0.924 0.000 0.858 37 R HN 0.682 nan 8.270 nan 0.000 0.435 38 E N 0.466 120.682 120.200 0.026 0.000 2.072 38 E HA -0.159 4.184 4.350 -0.012 0.000 0.191 38 E C 1.472 178.173 176.600 0.168 0.000 0.985 38 E CA 1.075 57.559 56.400 0.139 0.000 0.801 38 E CB 0.001 29.745 29.700 0.072 0.000 0.750 38 E HN 0.285 nan 8.360 nan 0.000 0.452 39 D N 0.645 121.113 120.400 0.113 0.000 2.117 39 D HA -0.134 4.499 4.640 -0.012 0.000 0.197 39 D C 1.899 178.281 176.300 0.138 0.000 0.987 39 D CA 1.304 55.362 54.000 0.097 0.000 0.829 39 D CB -0.252 40.595 40.800 0.077 0.000 0.961 39 D HN 0.160 nan 8.370 nan 0.000 0.460 40 A N 0.799 123.763 122.820 0.240 0.000 1.902 40 A HA -0.165 4.148 4.320 -0.012 0.000 0.217 40 A C 2.184 179.933 177.584 0.275 0.000 1.181 40 A CA 1.205 53.440 52.037 0.330 0.000 0.623 40 A CB -1.219 18.134 19.000 0.588 0.000 0.818 40 A HN 0.497 nan 8.150 nan 0.000 0.443 41 W N 0.917 122.277 121.300 0.100 0.000 2.355 41 W HA -0.167 4.486 4.660 -0.012 0.000 0.309 41 W C 1.757 178.237 176.519 -0.065 0.000 1.206 41 W CA 1.673 59.000 57.345 -0.030 0.000 1.284 41 W CB -0.047 29.424 29.460 0.019 0.000 1.145 41 W HN 0.375 nan 8.180 nan 0.000 0.502 42 E N 0.521 120.621 120.200 -0.166 0.000 2.118 42 E HA -0.278 4.065 4.350 -0.012 0.000 0.195 42 E C 1.837 178.259 176.600 -0.297 0.000 0.992 42 E CA 1.744 57.959 56.400 -0.310 0.000 0.804 42 E CB -0.711 28.916 29.700 -0.122 0.000 0.741 42 E HN 0.574 nan 8.360 nan 0.000 0.458 43 E N 0.416 120.514 120.200 -0.170 0.000 2.072 43 E HA -0.164 4.179 4.350 -0.012 0.000 0.191 43 E C 2.186 178.641 176.600 -0.242 0.000 0.985 43 E CA 0.478 56.784 56.400 -0.156 0.000 0.801 43 E CB -0.011 29.656 29.700 -0.055 0.000 0.750 43 E HN 0.069 nan 8.360 nan 0.000 0.452 44 L N 1.538 122.604 121.223 -0.261 0.000 2.046 44 L HA -0.163 4.170 4.340 -0.012 0.000 0.208 44 L C 2.014 178.573 176.870 -0.518 0.000 1.077 44 L CA 1.850 56.487 54.840 -0.338 0.000 0.747 44 L CB -0.264 41.620 42.059 -0.292 0.000 0.896 44 L HN -0.024 nan 8.230 nan 0.000 0.432 45 K N -0.670 119.303 120.400 -0.711 0.000 2.032 45 K HA -0.126 4.187 4.320 -0.012 0.000 0.209 45 K C 2.015 178.313 176.600 -0.503 0.000 1.048 45 K CA 1.361 57.212 56.287 -0.727 0.000 0.927 45 K CB -0.837 31.135 32.500 -0.879 0.000 0.712 45 K HN 0.542 nan 8.250 nan 0.000 0.441 46 G N 1.474 110.021 108.800 -0.423 0.000 2.422 46 G HA2 -0.245 3.708 3.960 -0.012 0.000 0.218 46 G HA3 -0.245 3.708 3.960 -0.012 0.000 0.218 46 G C 1.433 176.101 174.900 -0.387 0.000 1.146 46 G CA 0.415 45.315 45.100 -0.334 0.000 0.769 46 G HN 0.150 nan 8.290 nan 0.000 0.547 47 L N 0.439 121.381 121.223 -0.469 0.000 1.994 47 L HA -0.076 4.257 4.340 -0.012 0.000 0.208 47 L C 2.977 179.232 176.870 -1.025 0.000 1.071 47 L CA 1.119 55.575 54.840 -0.640 0.000 0.745 47 L CB -0.270 41.411 42.059 -0.629 0.000 0.892 47 L HN 0.146 nan 8.230 nan 0.000 0.431 48 V N -0.030 119.300 119.914 -0.974 0.000 2.490 48 V HA -0.275 3.838 4.120 -0.012 0.000 0.250 48 V C 2.598 178.309 176.094 -0.638 0.000 1.061 48 V CA 1.636 63.364 62.300 -0.953 0.000 1.064 48 V CB -0.770 30.715 31.823 -0.562 0.000 0.670 48 V HN 0.452 nan 8.190 nan 0.000 0.461 49 R N -0.131 120.091 120.500 -0.464 0.000 2.096 49 R HA -0.173 4.160 4.340 -0.012 0.000 0.235 49 R C 2.300 178.453 176.300 -0.246 0.000 1.127 49 R CA 1.570 57.492 56.100 -0.297 0.000 0.968 49 R CB -0.254 29.904 30.300 -0.237 0.000 0.861 49 R HN 0.641 nan 8.270 nan 0.000 0.440 50 E N -0.534 119.492 120.200 -0.290 0.000 2.077 50 E HA -0.200 4.143 4.350 -0.012 0.000 0.193 50 E C 1.706 178.291 176.600 -0.026 0.000 0.989 50 E CA 1.011 57.318 56.400 -0.155 0.000 0.800 50 E CB -0.044 29.561 29.700 -0.157 0.000 0.746 50 E HN 0.388 nan 8.360 nan 0.000 0.452 51 W N 1.069 122.190 121.300 -0.298 0.000 2.381 51 W HA -0.009 4.645 4.660 -0.011 0.000 0.301 51 W C 2.258 178.555 176.519 -0.370 0.000 1.205 51 W CA 0.271 57.395 57.345 -0.368 0.000 1.285 51 W CB -0.898 28.223 29.460 -0.564 0.000 1.133 51 W HN 0.059 nan 8.180 nan 0.000 0.521 52 R N 0.666 121.023 120.500 -0.239 0.000 2.073 52 R HA -0.162 4.171 4.340 -0.012 0.000 0.234 52 R C 1.975 178.303 176.300 0.045 0.000 1.134 52 R CA 1.898 57.972 56.100 -0.043 0.000 0.952 52 R CB -0.277 29.994 30.300 -0.047 0.000 0.850 52 R HN 0.213 nan 8.270 nan 0.000 0.433 53 E N 0.453 120.648 120.200 -0.007 0.000 2.110 53 E HA -0.193 4.150 4.350 -0.012 0.000 0.193 53 E C 1.999 178.613 176.600 0.023 0.000 0.988 53 E CA 0.651 57.054 56.400 0.006 0.000 0.804 53 E CB -0.072 29.616 29.700 -0.021 0.000 0.745 53 E HN 0.242 nan 8.360 nan 0.000 0.458 54 L N 1.450 122.686 121.223 0.022 0.000 2.046 54 L HA -0.197 4.136 4.340 -0.012 0.000 0.208 54 L C 2.318 179.203 176.870 0.025 0.000 1.077 54 L CA 1.837 56.684 54.840 0.012 0.000 0.747 54 L CB -0.489 41.568 42.059 -0.002 0.000 0.896 54 L HN 0.201 nan 8.230 nan 0.000 0.432 55 E N -0.211 120.029 120.200 0.068 0.000 2.106 55 E HA -0.234 4.109 4.350 -0.012 0.000 0.192 55 E C 1.826 178.493 176.600 0.112 0.000 0.984 55 E CA 1.059 57.523 56.400 0.106 0.000 0.806 55 E CB 0.093 29.920 29.700 0.212 0.000 0.750 55 E HN 0.559 nan 8.360 nan 0.000 0.458 56 E N -0.037 120.219 120.200 0.093 0.000 2.150 56 E HA -0.120 4.223 4.350 -0.012 0.000 0.193 56 E C 1.587 178.228 176.600 0.068 0.000 0.985 56 E CA 0.809 57.254 56.400 0.075 0.000 0.814 56 E CB -0.001 29.734 29.700 0.058 0.000 0.752 56 E HN 0.265 nan 8.360 nan 0.000 0.466 57 A N 0.412 123.270 122.820 0.063 0.000 2.276 57 A HA 0.271 4.584 4.320 -0.012 0.000 0.212 57 A C 1.605 179.244 177.584 0.091 0.000 1.230 57 A CA 0.617 52.690 52.037 0.060 0.000 0.844 57 A CB -0.525 18.500 19.000 0.042 0.000 0.860 57 A HN 0.300 nan 8.150 nan 0.000 0.486 58 G N -0.942 107.933 108.800 0.126 0.000 2.203 58 G HA2 -0.278 3.675 3.960 -0.012 0.000 0.263 58 G HA3 -0.278 3.675 3.960 -0.012 0.000 0.263 58 G C 0.551 175.629 174.900 0.297 0.000 1.012 58 G CA 0.635 45.862 45.100 0.212 0.000 0.749 58 G HN 0.478 nan 8.290 nan 0.000 0.512 59 Q N -0.373 119.521 119.800 0.155 0.000 2.246 59 Q HA 0.447 4.780 4.340 -0.012 0.000 0.202 59 Q C 1.229 177.087 176.000 -0.236 0.000 0.883 59 Q CA 0.972 56.822 55.803 0.079 0.000 0.952 59 Q CB 0.815 29.563 28.738 0.017 0.000 1.078 59 Q HN 1.407 nan 8.270 nan 0.000 0.493 60 G N -0.670 107.864 108.800 -0.444 0.000 2.333 60 G HA2 0.306 4.259 3.960 -0.012 0.000 0.288 60 G HA3 0.306 4.259 3.960 -0.012 0.000 0.288 60 G C -1.558 172.990 174.900 -0.586 0.000 1.286 60 G CA -0.143 44.292 45.100 -1.109 0.000 0.865 60 G HN -0.033 nan 8.290 nan 0.000 0.506 61 S N -1.644 113.807 115.700 -0.415 0.000 2.565 61 S HA 0.827 5.290 4.470 -0.012 0.000 0.269 61 S C -1.550 173.060 174.600 0.017 0.000 1.153 61 S CA -0.103 58.066 58.200 -0.051 0.000 0.835 61 S CB 1.351 64.593 63.200 0.070 0.000 1.122 61 S HN 1.988 nan 8.310 nan 0.000 0.462 62 Y N -0.408 119.862 120.300 -0.050 0.000 2.670 62 Y HA 0.872 5.416 4.550 -0.011 0.000 0.334 62 Y C -0.492 175.451 175.900 0.072 0.000 1.185 62 Y CA -0.555 57.526 58.100 -0.033 0.000 1.053 62 Y CB 1.009 39.481 38.460 0.021 0.000 1.298 62 Y HN 0.972 nan 8.280 nan 0.000 0.459 63 G N 1.516 110.267 108.800 -0.083 0.000 2.752 63 G HA2 0.545 4.498 3.960 -0.012 0.000 0.298 63 G HA3 0.545 4.498 3.960 -0.012 0.000 0.298 63 G C -2.301 172.475 174.900 -0.207 0.000 1.434 63 G CA -0.883 44.092 45.100 -0.209 0.000 1.004 63 G HN 0.771 nan 8.290 nan 0.000 0.560 64 I N 1.476 121.708 120.570 -0.562 0.000 2.436 64 I HA 0.493 4.656 4.170 -0.012 0.000 0.289 64 I C -1.017 174.606 176.117 -0.823 0.000 1.010 64 I CA -0.878 60.112 61.300 -0.516 0.000 1.098 64 I CB 1.907 39.712 38.000 -0.326 0.000 1.266 64 I HN 0.458 nan 8.210 nan 0.000 0.434 65 Y N 3.336 123.444 120.300 -0.321 0.000 2.499 65 Y HA 0.382 4.925 4.550 -0.012 0.000 0.347 65 Y C -0.086 175.667 175.900 -0.245 0.000 0.987 65 Y CA -0.880 57.085 58.100 -0.224 0.000 1.044 65 Y CB 1.651 40.088 38.460 -0.038 0.000 1.245 65 Y HN 0.446 nan 8.280 nan 0.000 0.461 66 Q N 2.283 122.037 119.800 -0.077 0.000 2.322 66 Q HA 0.494 4.827 4.340 -0.012 0.000 0.256 66 Q C -1.559 174.477 176.000 0.060 0.000 0.960 66 Q CA -0.499 55.183 55.803 -0.201 0.000 0.934 66 Q CB 0.848 29.382 28.738 -0.341 0.000 1.200 66 Q HN 0.612 nan 8.270 nan 0.000 0.435 67 V N 4.772 124.764 119.914 0.129 0.000 2.439 67 V HA 0.213 4.326 4.120 -0.012 0.000 0.282 67 V C 0.130 176.357 176.094 0.223 0.000 1.039 67 V CA -0.679 61.766 62.300 0.241 0.000 0.913 67 V CB 1.361 33.400 31.823 0.361 0.000 0.983 67 V HN 0.643 nan 8.190 nan 0.000 0.460 68 V N 6.044 126.081 119.914 0.206 0.000 2.686 68 V HA 0.775 4.888 4.120 -0.012 0.000 0.295 68 V C 0.717 176.896 176.094 0.140 0.000 1.055 68 V CA 1.243 63.644 62.300 0.168 0.000 1.050 68 V CB 0.615 32.523 31.823 0.141 0.000 0.984 68 V HN 1.540 nan 8.190 nan 0.000 0.482 69 G N 4.937 113.821 108.800 0.139 0.000 2.710 69 G HA2 -0.193 3.761 3.960 -0.012 0.000 0.668 69 G HA3 -0.193 3.761 3.960 -0.012 0.000 0.668 69 G C 0.316 175.321 174.900 0.175 0.000 1.320 69 G CA 0.227 45.412 45.100 0.142 0.000 0.860 69 G HN 1.787 nan 8.290 nan 0.000 0.538 70 H N 0.297 119.400 119.070 0.055 0.000 2.548 70 H HA 0.159 4.708 4.556 -0.012 0.000 0.268 70 H C 1.961 177.349 175.328 0.101 0.000 0.975 70 H CA 1.377 57.473 56.048 0.079 0.000 1.195 70 H CB -0.067 29.723 29.762 0.046 0.000 1.397 70 H HN 0.608 nan 8.280 nan 0.000 0.572 71 K N 0.785 120.899 120.400 -0.477 0.000 2.148 71 K HA 0.193 4.506 4.320 -0.012 0.000 0.204 71 K C 0.606 177.272 176.600 0.110 0.000 1.050 71 K CA 0.987 57.080 56.287 -0.323 0.000 0.942 71 K CB 0.263 32.463 32.500 -0.501 0.000 0.724 71 K HN 0.397 nan 8.250 nan 0.000 0.446 72 A N 0.164 123.109 122.820 0.209 0.000 2.567 72 A HA 0.278 4.591 4.320 -0.012 0.000 0.291 72 A C -1.181 176.602 177.584 0.332 0.000 1.048 72 A CA -0.800 51.436 52.037 0.332 0.000 0.661 72 A CB 0.926 20.205 19.000 0.466 0.000 1.288 72 A HN -0.043 nan 8.150 nan 0.000 0.424 73 D N -0.466 120.141 120.400 0.345 0.000 2.482 73 D HA 0.300 4.933 4.640 -0.012 0.000 0.251 73 D C -0.128 176.294 176.300 0.203 0.000 1.073 73 D CA 0.935 55.138 54.000 0.338 0.000 0.892 73 D CB 0.584 41.662 40.800 0.463 0.000 1.202 73 D HN 0.386 nan 8.370 nan 0.000 0.496 74 L N 1.296 122.638 121.223 0.199 0.000 2.431 74 L HA 0.404 4.737 4.340 -0.012 0.000 0.266 74 L C -1.404 175.456 176.870 -0.017 0.000 0.978 74 L CA -1.006 53.827 54.840 -0.012 0.000 0.822 74 L CB 2.991 44.998 42.059 -0.087 0.000 1.310 74 L HN -0.154 nan 8.230 nan 0.000 0.409 75 L N 2.860 123.984 121.223 -0.166 0.000 2.305 75 L HA 0.582 4.915 4.340 -0.012 0.000 0.284 75 L C -1.463 175.220 176.870 -0.311 0.000 1.013 75 L CA 0.182 54.860 54.840 -0.269 0.000 0.819 75 L CB 1.025 42.914 42.059 -0.282 0.000 1.227 75 L HN 0.248 nan 8.230 nan 0.000 0.417 76 F N 6.438 126.327 119.950 -0.102 0.000 2.308 76 F HA 0.459 4.979 4.527 -0.011 0.000 0.370 76 F C -0.281 175.413 175.800 -0.177 0.000 1.100 76 F CA -0.548 57.446 58.000 -0.009 0.000 1.108 76 F CB 1.333 40.387 39.000 0.090 0.000 1.293 76 F HN 0.356 nan 8.300 nan 0.000 0.478 77 L N 5.239 126.456 121.223 -0.011 0.000 2.282 77 L HA 0.537 4.870 4.340 -0.012 0.000 0.288 77 L C -0.871 175.898 176.870 -0.167 0.000 1.033 77 L CA -0.149 54.583 54.840 -0.181 0.000 0.807 77 L CB 0.585 42.595 42.059 -0.081 0.000 1.209 77 L HN 0.453 nan 8.230 nan 0.000 0.423 78 N N 4.752 123.290 118.700 -0.270 0.000 2.235 78 N HA 0.577 5.310 4.740 -0.012 0.000 0.293 78 N C -1.728 173.649 175.510 -0.221 0.000 1.083 78 N CA -0.374 52.492 53.050 -0.307 0.000 0.801 78 N CB 2.376 40.540 38.487 -0.539 0.000 1.559 78 N HN 0.391 nan 8.380 nan 0.000 0.472 79 L N 2.320 123.403 121.223 -0.234 0.000 2.385 79 L HA 0.584 4.917 4.340 -0.012 0.000 0.273 79 L C -0.044 176.510 176.870 -0.527 0.000 0.990 79 L CA -0.486 54.229 54.840 -0.209 0.000 0.821 79 L CB 1.524 43.572 42.059 -0.018 0.000 1.279 79 L HN 0.297 nan 8.230 nan 0.000 0.412 80 R N 2.431 122.672 120.500 -0.431 0.000 2.817 80 R HA 0.470 4.803 4.340 -0.012 0.000 0.268 80 R C -2.242 173.856 176.300 -0.337 0.000 1.027 80 R CA -1.967 53.810 56.100 -0.537 0.000 0.928 80 R CB 0.875 30.986 30.300 -0.315 0.000 1.228 80 R HN 0.113 nan 8.270 nan 0.000 0.469 81 P HA 0.049 nan 4.420 nan 0.000 0.234 81 P C -0.078 177.167 177.300 -0.090 0.000 1.167 81 P CA 0.765 63.918 63.100 0.089 0.000 0.763 81 P CB 0.368 32.122 31.700 0.090 0.000 0.835 82 G N -2.025 106.575 108.800 -0.333 0.000 2.495 82 G HA2 0.238 4.191 3.960 -0.012 0.000 0.294 82 G HA3 0.238 4.191 3.960 -0.012 0.000 0.294 82 G C -0.452 174.121 174.900 -0.546 0.000 1.397 82 G CA -0.532 44.104 45.100 -0.773 0.000 0.790 82 G HN 0.004 nan 8.290 nan 0.000 0.486 83 L N -0.102 120.871 121.223 -0.416 0.000 2.109 83 L HA 0.154 4.487 4.340 -0.012 0.000 0.207 83 L C 2.118 178.876 176.870 -0.186 0.000 1.086 83 L CA 2.492 57.236 54.840 -0.159 0.000 0.760 83 L CB -0.583 41.413 42.059 -0.106 0.000 0.910 83 L HN 0.521 nan 8.230 nan 0.000 0.437 84 D N 0.112 120.415 120.400 -0.162 0.000 2.116 84 D HA -0.173 4.460 4.640 -0.012 0.000 0.193 84 D C -0.411 175.813 176.300 -0.127 0.000 0.998 84 D CA 2.080 56.003 54.000 -0.129 0.000 0.836 84 D CB -1.749 38.991 40.800 -0.100 0.000 0.951 84 D HN 0.314 nan 8.370 nan 0.000 0.449 85 P HA -0.044 nan 4.420 nan 0.000 0.218 85 P C 1.604 178.811 177.300 -0.155 0.000 1.149 85 P CA 0.735 63.754 63.100 -0.136 0.000 0.817 85 P CB 0.043 31.647 31.700 -0.159 0.000 0.785 86 L N -1.652 119.471 121.223 -0.167 0.000 2.072 86 L HA -0.106 4.227 4.340 -0.012 0.000 0.205 86 L C 2.378 179.151 176.870 -0.162 0.000 1.079 86 L CA 1.110 55.845 54.840 -0.175 0.000 0.752 86 L CB -0.899 41.078 42.059 -0.137 0.000 0.906 86 L HN -0.044 nan 8.230 nan 0.000 0.436 87 L N -0.229 120.897 121.223 -0.162 0.000 2.083 87 L HA -0.225 4.108 4.340 -0.012 0.000 0.209 87 L C 2.612 179.425 176.870 -0.095 0.000 1.083 87 L CA 1.044 55.801 54.840 -0.138 0.000 0.752 87 L CB -0.341 41.636 42.059 -0.138 0.000 0.899 87 L HN 0.266 nan 8.230 nan 0.000 0.433 88 E N 0.351 120.501 120.200 -0.085 0.000 2.072 88 E HA -0.172 4.171 4.350 -0.012 0.000 0.191 88 E C 2.113 178.706 176.600 -0.011 0.000 0.985 88 E CA 1.423 57.794 56.400 -0.047 0.000 0.801 88 E CB -0.072 29.602 29.700 -0.043 0.000 0.750 88 E HN 0.362 nan 8.360 nan 0.000 0.452 89 A N 1.116 123.917 122.820 -0.032 0.000 1.877 89 A HA -0.229 4.084 4.320 -0.012 0.000 0.216 89 A C 2.083 179.698 177.584 0.050 0.000 1.186 89 A CA 1.914 53.972 52.037 0.036 0.000 0.620 89 A CB -0.813 18.039 19.000 -0.248 0.000 0.822 89 A HN 0.527 nan 8.150 nan 0.000 0.443 90 E N -0.241 119.930 120.200 -0.048 0.000 2.208 90 E HA 0.091 4.434 4.350 -0.012 0.000 0.193 90 E C 1.908 178.486 176.600 -0.038 0.000 0.988 90 E CA 0.895 57.264 56.400 -0.052 0.000 0.828 90 E CB -0.348 29.305 29.700 -0.077 0.000 0.763 90 E HN 0.449 nan 8.360 nan 0.000 0.478 91 A N 1.780 124.580 122.820 -0.034 0.000 1.897 91 A HA -0.067 4.246 4.320 -0.012 0.000 0.215 91 A C 2.299 179.871 177.584 -0.021 0.000 1.181 91 A CA 0.941 52.959 52.037 -0.032 0.000 0.620 91 A CB -0.269 18.709 19.000 -0.036 0.000 0.821 91 A HN 0.022 nan 8.150 nan 0.000 0.443 92 R N -0.839 119.662 120.500 0.001 0.000 2.081 92 R HA -0.104 4.229 4.340 -0.012 0.000 0.235 92 R C 2.055 178.344 176.300 -0.018 0.000 1.131 92 R CA 1.437 57.538 56.100 0.000 0.000 0.960 92 R CB -1.163 29.157 30.300 0.033 0.000 0.856 92 R HN 0.539 nan 8.270 nan 0.000 0.436 93 L N 0.785 122.006 121.223 -0.004 0.000 2.056 93 L HA -0.034 4.299 4.340 -0.012 0.000 0.207 93 L C 1.989 178.812 176.870 -0.078 0.000 1.078 93 L CA 1.729 56.526 54.840 -0.072 0.000 0.749 93 L CB -0.582 41.395 42.059 -0.138 0.000 0.901 93 L HN -0.021 nan 8.230 nan 0.000 0.433 94 S N 0.135 115.796 115.700 -0.064 0.000 2.399 94 S HA -0.165 4.298 4.470 -0.012 0.000 0.231 94 S C 1.772 176.348 174.600 -0.041 0.000 1.022 94 S CA 1.439 59.606 58.200 -0.055 0.000 0.983 94 S CB -0.395 62.778 63.200 -0.045 0.000 0.803 94 S HN 0.645 nan 8.310 nan 0.000 0.480 95 R N 1.751 122.231 120.500 -0.033 0.000 2.317 95 R HA 0.186 4.519 4.340 -0.012 0.000 0.208 95 R C 0.687 176.980 176.300 -0.012 0.000 0.914 95 R CA 0.193 56.278 56.100 -0.024 0.000 1.060 95 R CB -0.291 29.995 30.300 -0.024 0.000 1.015 95 R HN 0.327 nan 8.270 nan 0.000 0.498 96 S N 0.059 115.755 115.700 -0.007 0.000 2.584 96 S HA 0.311 4.774 4.470 -0.012 0.000 0.270 96 S C 1.355 176.000 174.600 0.074 0.000 1.346 96 S CA -0.260 57.956 58.200 0.027 0.000 1.018 96 S CB 1.627 64.848 63.200 0.035 0.000 0.899 96 S HN 0.298 nan 8.310 nan 0.000 0.542 97 A N 1.626 124.522 122.820 0.126 0.000 1.969 97 A HA 0.035 4.348 4.320 -0.012 0.000 0.218 97 A C 1.742 179.524 177.584 0.330 0.000 1.169 97 A CA 1.248 53.399 52.037 0.190 0.000 0.635 97 A CB -1.044 18.087 19.000 0.219 0.000 0.810 97 A HN 0.950 nan 8.150 nan 0.000 0.445 98 F N 1.239 121.307 119.950 0.198 0.000 2.171 98 F HA -0.077 4.443 4.527 -0.012 0.000 0.300 98 F C 2.404 178.321 175.800 0.196 0.000 1.090 98 F CA 0.883 59.022 58.000 0.231 0.000 1.293 98 F CB -0.502 38.535 39.000 0.062 0.000 1.013 98 F HN 0.235 nan 8.300 nan 0.000 0.486 99 A N 0.279 123.079 122.820 -0.034 0.000 2.125 99 A HA -0.197 4.116 4.320 -0.012 0.000 0.219 99 A C 2.331 179.814 177.584 -0.168 0.000 1.156 99 A CA 1.351 53.294 52.037 -0.156 0.000 0.671 99 A CB -0.971 17.982 19.000 -0.079 0.000 0.794 99 A HN 0.480 nan 8.150 nan 0.000 0.459 100 R N -1.576 118.826 120.500 -0.163 0.000 2.193 100 R HA -0.132 4.201 4.340 -0.012 0.000 0.229 100 R C 0.406 176.412 176.300 -0.490 0.000 1.110 100 R CA 1.356 57.263 56.100 -0.321 0.000 0.988 100 R CB -0.210 29.843 30.300 -0.412 0.000 0.871 100 R HN 0.637 nan 8.270 nan 0.000 0.458 101 Y N -0.374 119.823 120.300 -0.171 0.000 2.524 101 Y HA 0.312 4.855 4.550 -0.012 0.000 0.266 101 Y C -0.075 175.668 175.900 -0.262 0.000 1.180 101 Y CA -0.300 57.698 58.100 -0.170 0.000 1.244 101 Y CB 0.570 38.949 38.460 -0.136 0.000 1.125 101 Y HN -0.098 nan 8.280 nan 0.000 0.524 102 L N -0.620 120.504 121.223 -0.165 0.000 2.323 102 L HA 0.865 5.198 4.340 -0.012 0.000 0.265 102 L C 0.251 177.114 176.870 -0.012 0.000 1.012 102 L CA -1.162 53.617 54.840 -0.101 0.000 0.820 102 L CB 2.186 44.157 42.059 -0.146 0.000 1.334 102 L HN 0.048 nan 8.230 nan 0.000 0.427 103 G N 0.654 109.489 108.800 0.059 0.000 2.643 103 G HA2 0.523 4.477 3.960 -0.012 0.000 0.305 103 G HA3 0.523 4.477 3.960 -0.012 0.000 0.305 103 G C -0.979 173.995 174.900 0.124 0.000 1.387 103 G CA -0.678 44.471 45.100 0.082 0.000 0.982 103 G HN 0.451 nan 8.290 nan 0.000 0.501 104 R N 1.478 122.046 120.500 0.113 0.000 2.370 104 R HA 0.202 4.535 4.340 -0.012 0.000 0.309 104 R C 1.055 177.467 176.300 0.187 0.000 1.059 104 R CA 0.387 56.577 56.100 0.150 0.000 0.981 104 R CB 1.055 31.422 30.300 0.110 0.000 0.972 104 R HN 0.641 nan 8.270 nan 0.000 0.437 105 S N 2.266 118.117 115.700 0.251 0.000 2.539 105 S HA 0.075 4.538 4.470 -0.012 0.000 0.226 105 S C -0.021 174.805 174.600 0.377 0.000 1.054 105 S CA -0.095 58.268 58.200 0.273 0.000 0.910 105 S CB 0.317 63.674 63.200 0.262 0.000 0.818 105 S HN 0.631 nan 8.310 nan 0.000 0.490 106 Y N 1.257 121.684 120.300 0.211 0.000 2.677 106 Y HA 0.557 5.100 4.550 -0.012 0.000 0.334 106 Y C -1.395 174.691 175.900 0.311 0.000 1.196 106 Y CA -0.389 57.832 58.100 0.202 0.000 1.059 106 Y CB 1.407 39.887 38.460 0.033 0.000 1.315 106 Y HN 0.380 nan 8.280 nan 0.000 0.455 107 S N 2.101 117.625 115.700 -0.294 0.000 2.587 107 S HA 0.808 5.271 4.470 -0.012 0.000 0.269 107 S C -2.150 172.370 174.600 -0.134 0.000 1.154 107 S CA -0.744 57.418 58.200 -0.064 0.000 0.824 107 S CB 2.262 65.460 63.200 -0.002 0.000 1.118 107 S HN 0.839 nan 8.310 nan 0.000 0.462 108 F N 1.191 121.070 119.950 -0.118 0.000 2.623 108 F HA 0.552 5.072 4.527 -0.012 0.000 0.323 108 F C -1.802 174.068 175.800 0.117 0.000 1.158 108 F CA -0.567 57.419 58.000 -0.022 0.000 1.030 108 F CB 1.628 40.617 39.000 -0.019 0.000 1.280 108 F HN 0.862 nan 8.300 nan 0.000 0.474 109 Y N 5.652 125.732 120.300 -0.367 0.000 2.328 109 Y HA 0.685 5.229 4.550 -0.010 0.000 0.337 109 Y C -0.688 175.014 175.900 -0.330 0.000 0.966 109 Y CA -0.196 57.770 58.100 -0.223 0.000 1.136 109 Y CB 1.152 39.507 38.460 -0.176 0.000 1.170 109 Y HN 0.681 nan 8.280 nan 0.000 0.470 110 S N 3.911 119.272 115.700 -0.565 0.000 2.688 110 S HA 0.820 5.283 4.470 -0.012 0.000 0.275 110 S C -1.924 172.429 174.600 -0.412 0.000 1.175 110 S CA -0.894 57.009 58.200 -0.496 0.000 0.818 110 S CB 1.780 65.004 63.200 0.040 0.000 1.157 110 S HN 0.487 nan 8.310 nan 0.000 0.482 111 V N 1.316 121.066 119.914 -0.274 0.000 2.623 111 V HA 0.435 4.548 4.120 -0.012 0.000 0.304 111 V C -0.279 175.811 176.094 -0.007 0.000 1.054 111 V CA -0.882 61.292 62.300 -0.209 0.000 0.882 111 V CB 1.771 33.344 31.823 -0.417 0.000 1.002 111 V HN 0.878 nan 8.190 nan 0.000 0.424 112 V N 4.072 124.042 119.914 0.094 0.000 2.625 112 V HA 0.012 4.125 4.120 -0.012 0.000 0.305 112 V C 0.451 176.606 176.094 0.103 0.000 1.055 112 V CA 0.784 63.164 62.300 0.134 0.000 1.209 112 V CB 0.407 32.324 31.823 0.157 0.000 0.877 112 V HN 0.977 nan 8.190 nan 0.000 0.489 113 E N 5.399 125.679 120.200 0.133 0.000 2.234 113 E HA 0.536 4.879 4.350 -0.012 0.000 0.266 113 E C -1.508 175.174 176.600 0.137 0.000 0.877 113 E CA -0.806 55.678 56.400 0.141 0.000 0.758 113 E CB 1.597 31.421 29.700 0.206 0.000 1.170 113 E HN 0.629 nan 8.360 nan 0.000 0.415 114 L N 4.042 125.334 121.223 0.115 0.000 2.318 114 L HA 0.538 4.871 4.340 -0.012 0.000 0.277 114 L C 0.458 177.399 176.870 0.118 0.000 1.008 114 L CA -0.859 54.042 54.840 0.101 0.000 0.846 114 L CB 1.532 43.637 42.059 0.077 0.000 1.220 114 L HN 0.578 nan 8.230 nan 0.000 0.423 115 G N 1.586 110.461 108.800 0.125 0.000 2.462 115 G HA2 0.651 4.604 3.960 -0.012 0.000 0.319 115 G HA3 0.651 4.604 3.960 -0.012 0.000 0.319 115 G C -0.563 174.410 174.900 0.122 0.000 1.171 115 G CA -0.364 44.822 45.100 0.144 0.000 0.920 115 G HN 0.563 nan 8.290 nan 0.000 0.499 116 S N 0.076 115.862 115.700 0.143 0.000 2.652 116 S HA 0.228 4.691 4.470 -0.012 0.000 0.273 116 S C 0.235 174.929 174.600 0.157 0.000 1.172 116 S CA -0.765 57.510 58.200 0.124 0.000 1.009 116 S CB 2.034 65.294 63.200 0.099 0.000 1.094 116 S HN 0.447 nan 8.310 nan 0.000 0.471 117 Q N 2.095 121.962 119.800 0.113 0.000 2.291 117 Q HA -0.033 4.301 4.340 -0.012 0.000 0.205 117 Q C 0.790 176.849 176.000 0.098 0.000 0.970 117 Q CA 1.622 57.475 55.803 0.084 0.000 0.876 117 Q CB -0.039 28.714 28.738 0.025 0.000 0.935 117 Q HN 0.920 nan 8.270 nan 0.000 0.455 118 E N -0.127 120.144 120.200 0.119 0.000 2.441 118 E HA 0.073 4.416 4.350 -0.012 0.000 0.212 118 E C 0.220 176.889 176.600 0.116 0.000 0.840 118 E CA 0.044 56.512 56.400 0.114 0.000 1.143 118 E CB 0.778 30.503 29.700 0.042 0.000 1.153 118 E HN 0.066 nan 8.360 nan 0.000 0.539 119 K N 1.119 121.527 120.400 0.014 0.000 2.508 119 K HA 0.465 4.778 4.320 -0.012 0.000 0.260 119 K C -3.298 173.079 176.600 -0.371 0.000 0.949 119 K CA -2.281 53.877 56.287 -0.216 0.000 0.834 119 K CB 1.898 34.335 32.500 -0.105 0.000 1.365 119 K HN -0.317 nan 8.250 nan 0.000 0.437 120 P HA 0.058 nan 4.420 nan 0.000 0.265 120 P C -0.610 176.617 177.300 -0.122 0.000 1.193 120 P CA -0.424 62.472 63.100 -0.340 0.000 0.765 120 P CB 0.324 31.866 31.700 -0.263 0.000 0.823 121 L N 3.381 124.581 121.223 -0.039 0.000 2.399 121 L HA 0.259 4.592 4.340 -0.012 0.000 0.266 121 L C 0.396 177.268 176.870 0.004 0.000 1.114 121 L CA 0.016 54.857 54.840 0.001 0.000 0.804 121 L CB 0.407 42.487 42.059 0.035 0.000 1.146 121 L HN 0.282 nan 8.230 nan 0.000 0.451 122 D N 4.375 124.783 120.400 0.013 0.000 2.347 122 D HA 0.222 4.855 4.640 -0.012 0.000 0.235 122 D C -1.701 174.608 176.300 0.014 0.000 1.149 122 D CA -1.935 52.072 54.000 0.011 0.000 0.850 122 D CB 1.266 42.075 40.800 0.015 0.000 1.061 122 D HN 0.290 nan 8.370 nan 0.000 0.487 123 P HA -0.102 nan 4.420 nan 0.000 0.228 123 P C 0.339 177.633 177.300 -0.010 0.000 1.151 123 P CA 0.865 63.967 63.100 0.003 0.000 0.770 123 P CB 0.460 32.164 31.700 0.006 0.000 0.786 124 E N -0.529 119.664 120.200 -0.010 0.000 2.460 124 E HA 0.054 4.397 4.350 -0.012 0.000 0.200 124 E C 0.736 177.314 176.600 -0.037 0.000 1.011 124 E CA -0.173 56.212 56.400 -0.024 0.000 0.912 124 E CB 0.195 29.884 29.700 -0.019 0.000 0.953 124 E HN 0.088 nan 8.360 nan 0.000 0.494 125 S N 2.436 118.123 115.700 -0.021 0.000 2.552 125 S HA 0.015 4.478 4.470 -0.012 0.000 0.289 125 S C -1.415 173.119 174.600 -0.110 0.000 1.304 125 S CA -1.229 56.950 58.200 -0.035 0.000 1.063 125 S CB 0.741 63.973 63.200 0.053 0.000 0.848 125 S HN -0.034 nan 8.310 nan 0.000 0.499 126 P HA -0.058 nan 4.420 nan 0.000 0.230 126 P C 0.058 177.122 177.300 -0.393 0.000 1.158 126 P CA 1.134 64.009 63.100 -0.374 0.000 0.769 126 P CB -0.178 31.205 31.700 -0.528 0.000 0.807 127 Y N -1.685 118.613 120.300 -0.003 0.000 2.485 127 Y HA 0.153 4.704 4.550 0.003 0.000 0.260 127 Y C 1.955 177.856 175.900 0.002 0.000 1.173 127 Y CA -0.353 57.749 58.100 0.002 0.000 1.252 127 Y CB 0.450 38.914 38.460 0.006 0.000 1.123 127 Y HN -0.248 nan 8.280 nan 0.000 0.524 128 V N -1.193 118.769 119.914 0.080 0.000 3.161 128 V HA -0.060 4.053 4.120 -0.012 0.000 0.221 128 V C 2.000 178.095 176.094 0.002 0.000 1.296 128 V CA 0.236 62.568 62.300 0.053 0.000 1.306 128 V CB 0.168 32.023 31.823 0.053 0.000 1.171 128 V HN 0.035 nan 8.190 nan 0.000 0.513 129 K N 0.999 121.382 120.400 -0.028 0.000 2.059 129 K HA -0.223 4.090 4.320 -0.012 0.000 0.212 129 K C -0.489 176.058 176.600 -0.088 0.000 1.050 129 K CA 2.458 58.710 56.287 -0.058 0.000 0.927 129 K CB -0.960 31.501 32.500 -0.065 0.000 0.714 129 K HN 0.375 nan 8.250 nan 0.000 0.447 130 P HA -0.113 nan 4.420 nan 0.000 0.218 130 P C 0.407 177.648 177.300 -0.097 0.000 1.149 130 P CA 1.281 64.325 63.100 -0.094 0.000 0.817 130 P CB 0.041 31.706 31.700 -0.058 0.000 0.785 131 R N -0.903 119.568 120.500 -0.049 0.000 2.285 131 R HA 0.038 4.371 4.340 -0.012 0.000 0.213 131 R C 2.020 178.289 176.300 -0.052 0.000 1.068 131 R CA 0.626 56.714 56.100 -0.021 0.000 1.004 131 R CB -0.712 29.604 30.300 0.027 0.000 0.873 131 R HN 0.265 nan 8.270 nan 0.000 0.467 132 L N 0.077 121.233 121.223 -0.112 0.000 2.217 132 L HA -0.041 4.292 4.340 -0.012 0.000 0.211 132 L C 0.957 177.622 176.870 -0.342 0.000 1.107 132 L CA 1.004 55.753 54.840 -0.152 0.000 0.783 132 L CB -0.054 41.914 42.059 -0.151 0.000 0.919 132 L HN 0.195 nan 8.230 nan 0.000 0.442 133 T N -2.371 111.860 114.554 -0.538 0.000 3.466 133 T HA 0.344 4.687 4.350 -0.012 0.000 0.297 133 T C -2.470 171.879 174.700 -0.585 0.000 1.640 133 T CA -1.673 59.719 62.100 -1.178 0.000 1.631 133 T CB 0.391 68.197 68.868 -1.771 0.000 0.928 133 T HN -0.117 nan 8.240 nan 0.000 0.688 134 P HA 0.326 nan 4.420 nan 0.000 0.271 134 P C -0.387 177.016 177.300 0.173 0.000 1.216 134 P CA -0.476 62.652 63.100 0.046 0.000 0.776 134 P CB 0.873 32.644 31.700 0.119 0.000 0.881 135 R N 2.471 123.016 120.500 0.074 0.000 2.265 135 R HA 0.335 4.668 4.340 -0.012 0.000 0.319 135 R C -0.686 175.541 176.300 -0.122 0.000 1.006 135 R CA -0.810 55.324 56.100 0.057 0.000 0.880 135 R CB 0.284 30.601 30.300 0.027 0.000 1.077 135 R HN 0.228 nan 8.270 nan 0.000 0.454 136 V N 8.132 127.945 119.914 -0.169 0.000 2.479 136 V HA 0.173 4.286 4.120 -0.012 0.000 0.281 136 V C -1.858 173.974 176.094 -0.436 0.000 1.031 136 V CA -1.269 60.789 62.300 -0.404 0.000 1.038 136 V CB 0.871 32.553 31.823 -0.235 0.000 0.981 136 V HN 0.766 nan 8.190 nan 0.000 0.478 137 P HA 0.086 nan 4.420 nan 0.000 0.265 137 P C 0.102 177.030 177.300 -0.620 0.000 1.193 137 P CA -0.103 62.748 63.100 -0.415 0.000 0.765 137 P CB 0.359 31.884 31.700 -0.291 0.000 0.823 138 K N 1.965 121.988 120.400 -0.629 0.000 2.862 138 K HA 0.207 4.520 4.320 -0.012 0.000 0.229 138 K C 0.275 176.321 176.600 -0.922 0.000 1.107 138 K CA 0.220 55.896 56.287 -1.019 0.000 1.222 138 K CB -0.518 31.707 32.500 -0.458 0.000 1.067 138 K HN 0.623 nan 8.250 nan 0.000 0.464 139 S N -3.070 112.175 115.700 -0.758 0.000 2.669 139 S HA 0.629 5.092 4.470 -0.012 0.000 0.266 139 S C 0.327 174.880 174.600 -0.078 0.000 1.149 139 S CA -0.288 57.757 58.200 -0.258 0.000 0.842 139 S CB 1.299 64.427 63.200 -0.121 0.000 1.160 139 S HN 0.382 nan 8.310 nan 0.000 0.487 140 G N 0.376 109.158 108.800 -0.030 0.000 2.552 140 G HA2 -0.070 3.883 3.960 -0.012 0.000 0.265 140 G HA3 -0.070 3.883 3.960 -0.012 0.000 0.265 140 G C -0.858 173.934 174.900 -0.181 0.000 1.234 140 G CA 0.431 45.530 45.100 -0.002 0.000 0.944 140 G HN 1.448 nan 8.290 nan 0.000 0.568 141 Y N -2.151 118.377 120.300 0.380 0.000 2.634 141 Y HA 0.722 5.264 4.550 -0.012 0.000 0.340 141 Y C 0.375 176.635 175.900 0.600 0.000 1.058 141 Y CA -0.530 57.861 58.100 0.486 0.000 1.081 141 Y CB 2.136 40.846 38.460 0.417 0.000 1.295 141 Y HN 0.781 nan 8.280 nan 0.000 0.487 142 V N 0.812 121.028 119.914 0.504 0.000 2.876 142 V HA 0.670 4.783 4.120 -0.012 0.000 0.312 142 V C -1.615 174.302 176.094 -0.295 0.000 1.085 142 V CA -0.875 61.422 62.300 -0.005 0.000 0.945 142 V CB 1.833 33.370 31.823 -0.475 0.000 1.017 142 V HN 0.950 nan 8.190 nan 0.000 0.428 143 C N 6.907 125.749 119.300 -0.764 0.000 2.346 143 C HA 0.764 5.217 4.460 -0.012 0.000 0.326 143 C C -1.059 173.752 174.990 -0.299 0.000 1.224 143 C CA -0.846 57.765 59.018 -0.679 0.000 1.408 143 C CB -0.040 26.892 27.740 -1.348 0.000 2.089 143 C HN 0.889 nan 8.230 nan 0.000 0.456 144 F N 7.639 127.488 119.950 -0.168 0.000 2.495 144 F HA 0.855 5.375 4.527 -0.011 0.000 0.327 144 F C -1.012 174.684 175.800 -0.172 0.000 1.103 144 F CA -0.452 57.429 58.000 -0.198 0.000 0.949 144 F CB 1.337 40.282 39.000 -0.092 0.000 1.142 144 F HN 0.755 nan 8.300 nan 0.000 0.457 145 Y N 4.197 123.418 120.300 -1.798 0.000 2.521 145 Y HA 0.690 5.231 4.550 -0.014 0.000 0.332 145 Y C -3.375 171.494 175.900 -1.717 0.000 1.121 145 Y CA -2.608 54.420 58.100 -1.787 0.000 1.037 145 Y CB 1.256 38.516 38.460 -2.000 0.000 1.330 145 Y HN 0.372 nan 8.280 nan 0.000 0.452 146 P HA 0.584 nan 4.420 nan 0.000 0.283 146 P C -1.093 175.747 177.300 -0.766 0.000 1.271 146 P CA -0.526 61.874 63.100 -1.167 0.000 0.841 146 P CB 2.655 33.538 31.700 -1.361 0.000 1.122 147 M N -0.341 119.134 119.600 -0.209 0.000 2.603 147 M HA 0.555 5.028 4.480 -0.012 0.000 0.275 147 M C -1.973 174.609 176.300 0.469 0.000 1.226 147 M CA -0.738 54.608 55.300 0.076 0.000 0.870 147 M CB 2.228 34.816 32.600 -0.021 0.000 1.716 147 M HN 0.006 nan 8.290 nan 0.000 0.482 148 N N 1.082 120.036 118.700 0.423 0.000 2.381 148 N HA 0.556 5.290 4.740 -0.012 0.000 0.294 148 N C -1.633 174.019 175.510 0.236 0.000 1.216 148 N CA -0.741 52.553 53.050 0.408 0.000 0.803 148 N CB 1.923 40.581 38.487 0.286 0.000 1.372 148 N HN 0.510 nan 8.380 nan 0.000 0.500 149 K N 1.338 121.942 120.400 0.339 0.000 2.213 149 K HA 0.241 4.554 4.320 -0.012 0.000 0.270 149 K C 0.044 176.810 176.600 0.277 0.000 1.002 149 K CA -0.455 55.880 56.287 0.080 0.000 0.868 149 K CB 1.591 33.925 32.500 -0.277 0.000 1.093 149 K HN 0.487 nan 8.250 nan 0.000 0.454 150 R N 2.394 123.027 120.500 0.221 0.000 2.640 150 R HA -0.020 4.313 4.340 -0.012 0.000 0.270 150 R C -0.339 176.174 176.300 0.356 0.000 1.024 150 R CA 0.749 56.997 56.100 0.247 0.000 1.085 150 R CB 0.445 30.840 30.300 0.159 0.000 0.963 150 R HN 0.486 nan 8.270 nan 0.000 0.426 151 R N 3.506 124.155 120.500 0.247 0.000 2.653 151 R HA 0.146 4.479 4.340 -0.012 0.000 0.269 151 R C -1.223 175.152 176.300 0.126 0.000 1.603 151 R CA -0.479 55.755 56.100 0.224 0.000 1.671 151 R CB 1.390 31.799 30.300 0.182 0.000 1.300 151 R HN 0.496 nan 8.270 nan 0.000 0.668 152 Q N -0.129 119.741 119.800 0.116 0.000 2.263 152 Q HA 0.456 4.789 4.340 -0.012 0.000 0.266 152 Q C 0.457 176.489 176.000 0.054 0.000 1.002 152 Q CA 0.394 56.236 55.803 0.065 0.000 0.790 152 Q CB 2.236 31.001 28.738 0.045 0.000 1.272 152 Q HN 0.510 nan 8.270 nan 0.000 0.435 153 G N 1.997 110.821 108.800 0.040 0.000 2.651 153 G HA2 -0.378 3.575 3.960 -0.012 0.000 0.315 153 G HA3 -0.378 3.575 3.960 -0.012 0.000 0.315 153 G C 0.586 175.512 174.900 0.044 0.000 1.258 153 G CA 0.524 45.643 45.100 0.031 0.000 1.002 153 G HN 0.570 nan 8.290 nan 0.000 0.551 154 Q N 1.259 121.080 119.800 0.035 0.000 2.435 154 Q HA 0.061 4.394 4.340 -0.012 0.000 0.207 154 Q C 0.351 176.395 176.000 0.073 0.000 0.956 154 Q CA 1.025 56.855 55.803 0.046 0.000 0.917 154 Q CB 0.139 28.893 28.738 0.027 0.000 0.997 154 Q HN 0.580 nan 8.270 nan 0.000 0.497 155 D N 1.254 121.689 120.400 0.057 0.000 2.638 155 D HA 0.092 4.725 4.640 -0.012 0.000 0.245 155 D C -0.470 176.001 176.300 0.286 0.000 1.176 155 D CA -0.005 54.025 54.000 0.051 0.000 0.996 155 D CB -0.128 40.577 40.800 -0.158 0.000 1.012 155 D HN -0.080 nan 8.370 nan 0.000 0.515 156 N N 1.637 120.575 118.700 0.396 0.000 2.626 156 N HA -0.012 4.721 4.740 -0.012 0.000 0.242 156 N C 0.863 176.585 175.510 0.355 0.000 1.005 156 N CA -0.560 52.703 53.050 0.357 0.000 0.905 156 N CB 0.882 39.484 38.487 0.192 0.000 1.128 156 N HN 0.369 nan 8.380 nan 0.000 0.512 157 W N 3.907 125.304 121.300 0.160 0.000 2.338 157 W HA -0.220 4.429 4.660 -0.017 0.000 0.304 157 W C 0.105 176.485 176.519 -0.231 0.000 1.212 157 W CA 1.322 58.502 57.345 -0.274 0.000 1.264 157 W CB -0.036 29.220 29.460 -0.341 0.000 1.142 157 W HN 0.615 nan 8.180 nan 0.000 0.512 158 Y N -0.260 120.122 120.300 0.137 0.000 2.574 158 Y HA -0.172 4.373 4.550 -0.009 0.000 0.294 158 Y C 2.527 178.405 175.900 -0.037 0.000 1.142 158 Y CA 1.019 59.140 58.100 0.035 0.000 1.314 158 Y CB -0.499 38.038 38.460 0.130 0.000 0.991 158 Y HN -0.154 nan 8.280 nan 0.000 0.555 159 M N -0.658 118.974 119.600 0.053 0.000 2.465 159 M HA 0.125 4.598 4.480 -0.012 0.000 0.249 159 M C 0.313 176.630 176.300 0.028 0.000 1.130 159 M CA 0.344 55.627 55.300 -0.030 0.000 1.067 159 M CB -0.449 32.089 32.600 -0.103 0.000 1.394 159 M HN 0.073 nan 8.290 nan 0.000 0.483 160 L N 1.416 122.563 121.223 -0.126 0.000 2.467 160 L HA 0.107 4.440 4.340 -0.012 0.000 0.270 160 L C -1.927 174.834 176.870 -0.181 0.000 1.205 160 L CA -1.511 53.211 54.840 -0.197 0.000 0.828 160 L CB -0.179 41.608 42.059 -0.453 0.000 1.101 160 L HN -0.088 nan 8.230 nan 0.000 0.479 161 P HA 0.047 nan 4.420 nan 0.000 0.271 161 P C -0.030 177.153 177.300 -0.195 0.000 1.218 161 P CA -0.135 62.889 63.100 -0.127 0.000 0.780 161 P CB 0.971 32.618 31.700 -0.088 0.000 0.901 162 A N 3.545 126.267 122.820 -0.163 0.000 1.948 162 A HA -0.256 4.057 4.320 -0.012 0.000 0.220 162 A C 2.063 179.563 177.584 -0.140 0.000 1.177 162 A CA 1.801 53.740 52.037 -0.162 0.000 0.636 162 A CB -1.078 17.869 19.000 -0.089 0.000 0.815 162 A HN 0.581 nan 8.150 nan 0.000 0.449 163 K N -0.609 119.730 120.400 -0.101 0.000 2.057 163 K HA -0.231 4.082 4.320 -0.012 0.000 0.207 163 K C 2.053 178.601 176.600 -0.087 0.000 1.049 163 K CA 1.772 58.016 56.287 -0.072 0.000 0.931 163 K CB -0.100 32.370 32.500 -0.050 0.000 0.714 163 K HN 0.439 nan 8.250 nan 0.000 0.440 164 E N 0.836 120.962 120.200 -0.124 0.000 2.072 164 E HA -0.123 4.220 4.350 -0.012 0.000 0.191 164 E C 1.845 178.330 176.600 -0.192 0.000 0.985 164 E CA 1.377 57.701 56.400 -0.128 0.000 0.801 164 E CB 0.057 29.675 29.700 -0.135 0.000 0.750 164 E HN 0.218 nan 8.360 nan 0.000 0.452 165 R N -0.140 120.144 120.500 -0.360 0.000 2.096 165 R HA -0.054 4.279 4.340 -0.012 0.000 0.235 165 R C 2.327 178.557 176.300 -0.117 0.000 1.127 165 R CA 1.120 56.911 56.100 -0.515 0.000 0.968 165 R CB -0.384 29.401 30.300 -0.858 0.000 0.861 165 R HN 0.238 nan 8.270 nan 0.000 0.440 166 A N 0.323 123.094 122.820 -0.082 0.000 1.902 166 A HA -0.187 4.126 4.320 -0.012 0.000 0.217 166 A C 2.179 179.779 177.584 0.027 0.000 1.181 166 A CA 1.845 53.881 52.037 -0.001 0.000 0.623 166 A CB -0.624 18.370 19.000 -0.009 0.000 0.818 166 A HN 0.319 nan 8.150 nan 0.000 0.443 167 S N -0.485 115.221 115.700 0.010 0.000 2.368 167 S HA -0.100 4.363 4.470 -0.012 0.000 0.225 167 S C 1.953 176.596 174.600 0.072 0.000 1.030 167 S CA 1.450 59.670 58.200 0.033 0.000 0.999 167 S CB -0.501 62.711 63.200 0.020 0.000 0.844 167 S HN 0.474 nan 8.310 nan 0.000 0.459 168 L N 0.709 121.987 121.223 0.092 0.000 2.046 168 L HA -0.070 4.263 4.340 -0.012 0.000 0.208 168 L C 2.750 179.727 176.870 0.178 0.000 1.077 168 L CA 1.007 55.945 54.840 0.164 0.000 0.747 168 L CB -0.427 41.782 42.059 0.250 0.000 0.896 168 L HN 0.363 nan 8.230 nan 0.000 0.432 169 M N -0.432 119.273 119.600 0.175 0.000 2.254 169 M HA -0.174 4.299 4.480 -0.012 0.000 0.265 169 M C 2.227 178.619 176.300 0.154 0.000 1.066 169 M CA 1.462 56.854 55.300 0.153 0.000 1.123 169 M CB -0.884 31.795 32.600 0.132 0.000 1.388 169 M HN 0.180 nan 8.290 nan 0.000 0.425 170 K N 0.443 120.909 120.400 0.111 0.000 2.057 170 K HA -0.093 4.220 4.320 -0.012 0.000 0.207 170 K C 1.956 178.610 176.600 0.091 0.000 1.049 170 K CA 1.520 57.857 56.287 0.084 0.000 0.931 170 K CB 0.006 32.539 32.500 0.056 0.000 0.714 170 K HN 0.211 nan 8.250 nan 0.000 0.440 171 A N 0.351 123.235 122.820 0.107 0.000 1.933 171 A HA -0.220 4.093 4.320 -0.012 0.000 0.218 171 A C 1.929 179.589 177.584 0.127 0.000 1.175 171 A CA 1.934 54.033 52.037 0.104 0.000 0.628 171 A CB -0.885 18.181 19.000 0.111 0.000 0.814 171 A HN 0.616 nan 8.150 nan 0.000 0.444 172 H N -0.391 118.714 119.070 0.059 0.000 2.353 172 H HA -0.017 4.535 4.556 -0.007 0.000 0.300 172 H C 2.121 177.480 175.328 0.052 0.000 1.090 172 H CA 1.974 58.054 56.048 0.053 0.000 1.327 172 H CB -0.523 29.257 29.762 0.030 0.000 1.383 172 H HN 0.325 nan 8.280 nan 0.000 0.508 173 G N -0.141 108.687 108.800 0.045 0.000 2.422 173 G HA2 -0.211 3.742 3.960 -0.012 0.000 0.218 173 G HA3 -0.211 3.742 3.960 -0.012 0.000 0.218 173 G C 1.511 176.400 174.900 -0.017 0.000 1.140 173 G CA 0.733 45.825 45.100 -0.012 0.000 0.775 173 G HN 0.536 nan 8.290 nan 0.000 0.545 174 E N -0.173 120.031 120.200 0.008 0.000 2.152 174 E HA -0.050 4.293 4.350 -0.012 0.000 0.192 174 E C 2.619 179.225 176.600 0.010 0.000 0.983 174 E CA 1.106 57.512 56.400 0.010 0.000 0.818 174 E CB -0.037 29.674 29.700 0.019 0.000 0.758 174 E HN 0.306 nan 8.360 nan 0.000 0.467 175 T N -0.035 114.522 114.554 0.005 0.000 2.857 175 T HA -0.069 4.274 4.350 -0.012 0.000 0.266 175 T C 1.811 176.567 174.700 0.094 0.000 1.048 175 T CA 1.148 63.269 62.100 0.036 0.000 1.139 175 T CB -0.196 68.691 68.868 0.032 0.000 0.874 175 T HN 0.318 nan 8.240 nan 0.000 0.455 176 G N 0.919 109.731 108.800 0.019 0.000 2.744 176 G HA2 -0.101 3.852 3.960 -0.012 0.000 0.211 176 G HA3 -0.101 3.852 3.960 -0.012 0.000 0.211 176 G C 1.553 176.553 174.900 0.167 0.000 1.143 176 G CA 0.128 45.300 45.100 0.120 0.000 0.788 176 G HN 0.266 nan 8.290 nan 0.000 0.534 177 R N 1.951 122.495 120.500 0.072 0.000 2.083 177 R HA -0.130 4.203 4.340 -0.012 0.000 0.237 177 R C 2.556 178.858 176.300 0.004 0.000 1.137 177 R CA 2.021 58.141 56.100 0.034 0.000 0.951 177 R CB -0.366 29.936 30.300 0.003 0.000 0.851 177 R HN 0.474 nan 8.270 nan 0.000 0.434 178 K N -1.395 118.960 120.400 -0.074 0.000 2.360 178 K HA -0.163 4.150 4.320 -0.012 0.000 0.201 178 K C 0.855 177.271 176.600 -0.306 0.000 1.046 178 K CA 1.506 57.656 56.287 -0.228 0.000 0.945 178 K CB -0.213 32.067 32.500 -0.366 0.000 0.750 178 K HN 0.325 nan 8.250 nan 0.000 0.464 179 Y N 1.099 121.403 120.300 0.006 0.000 2.466 179 Y HA 0.060 4.603 4.550 -0.012 0.000 0.272 179 Y C 2.294 178.215 175.900 0.034 0.000 1.169 179 Y CA -0.222 57.891 58.100 0.022 0.000 1.285 179 Y CB 0.073 38.552 38.460 0.032 0.000 1.078 179 Y HN 0.128 nan 8.280 nan 0.000 0.523 180 Q N 1.242 121.118 119.800 0.127 0.000 1.991 180 Q HA -0.223 4.110 4.340 -0.012 0.000 0.213 180 Q C 2.350 178.407 176.000 0.095 0.000 1.022 180 Q CA 2.587 58.448 55.803 0.097 0.000 0.877 180 Q CB -0.893 27.876 28.738 0.052 0.000 0.970 180 Q HN 0.486 nan 8.270 nan 0.000 0.414 181 G N -1.176 107.665 108.800 0.068 0.000 2.920 181 G HA2 -0.083 3.870 3.960 -0.012 0.000 0.208 181 G HA3 -0.083 3.870 3.960 -0.012 0.000 0.208 181 G C 0.979 175.927 174.900 0.079 0.000 1.159 181 G CA 0.356 45.495 45.100 0.064 0.000 0.784 181 G HN 0.283 nan 8.290 nan 0.000 0.535 182 E N -0.605 119.659 120.200 0.107 0.000 2.330 182 E HA 0.148 4.491 4.350 -0.012 0.000 0.200 182 E C -0.024 176.668 176.600 0.153 0.000 0.922 182 E CA 0.325 56.795 56.400 0.117 0.000 0.935 182 E CB 1.215 30.985 29.700 0.117 0.000 0.917 182 E HN 0.164 nan 8.360 nan 0.000 0.491 183 V N 2.486 122.518 119.914 0.197 0.000 2.531 183 V HA 0.353 4.466 4.120 -0.012 0.000 0.301 183 V C -0.233 175.999 176.094 0.231 0.000 1.034 183 V CA -0.489 61.949 62.300 0.229 0.000 0.865 183 V CB 2.038 33.991 31.823 0.218 0.000 0.995 183 V HN 0.096 nan 8.190 nan 0.000 0.424 184 M N 4.501 124.276 119.600 0.292 0.000 2.300 184 M HA 0.543 5.016 4.480 -0.012 0.000 0.348 184 M C -0.641 175.856 176.300 0.328 0.000 1.151 184 M CA -0.204 55.275 55.300 0.297 0.000 1.046 184 M CB 1.440 34.238 32.600 0.331 0.000 1.647 184 M HN 0.839 nan 8.290 nan 0.000 0.451 185 Q N 3.946 123.892 119.800 0.243 0.000 2.356 185 Q HA 0.611 4.944 4.340 -0.012 0.000 0.270 185 Q C -2.214 173.902 176.000 0.193 0.000 1.058 185 Q CA -0.781 55.127 55.803 0.177 0.000 0.802 185 Q CB 2.389 31.193 28.738 0.109 0.000 1.303 185 Q HN 0.671 nan 8.270 nan 0.000 0.444 186 V N 5.693 125.717 119.914 0.183 0.000 2.443 186 V HA 0.453 4.566 4.120 -0.012 0.000 0.293 186 V C -0.375 175.794 176.094 0.125 0.000 1.021 186 V CA -0.545 61.877 62.300 0.202 0.000 0.848 186 V CB 1.587 33.607 31.823 0.329 0.000 0.998 186 V HN 0.746 nan 8.190 nan 0.000 0.424 187 I N 4.626 125.263 120.570 0.111 0.000 2.359 187 I HA 0.588 4.751 4.170 -0.012 0.000 0.294 187 I C 0.215 176.441 176.117 0.182 0.000 0.987 187 I CA -0.012 61.346 61.300 0.096 0.000 1.225 187 I CB 2.001 40.023 38.000 0.037 0.000 1.366 187 I HN 0.723 nan 8.210 nan 0.000 0.466 188 S N 3.672 119.518 115.700 0.244 0.000 2.536 188 S HA 0.786 5.249 4.470 -0.012 0.000 0.287 188 S C -0.383 174.410 174.600 0.322 0.000 1.101 188 S CA -0.820 57.533 58.200 0.255 0.000 0.950 188 S CB 1.911 65.257 63.200 0.242 0.000 1.056 188 S HN 0.751 nan 8.310 nan 0.000 0.481 189 G N -0.130 108.772 108.800 0.170 0.000 2.367 189 G HA2 0.615 4.569 3.960 -0.012 0.000 0.314 189 G HA3 0.615 4.569 3.960 -0.012 0.000 0.314 189 G C 0.205 175.007 174.900 -0.163 0.000 1.130 189 G CA -0.670 44.402 45.100 -0.048 0.000 0.864 189 G HN 1.338 nan 8.290 nan 0.000 0.486 190 A N 1.895 124.582 122.820 -0.222 0.000 2.610 190 A HA 0.408 4.721 4.320 -0.012 0.000 0.291 190 A C 0.534 177.955 177.584 -0.270 0.000 1.116 190 A CA -0.325 51.537 52.037 -0.291 0.000 0.963 190 A CB 0.133 18.916 19.000 -0.362 0.000 1.220 190 A HN 0.583 nan 8.150 nan 0.000 0.530 191 Q N -0.356 119.259 119.800 -0.308 0.000 2.255 191 Q HA 0.422 4.755 4.340 -0.012 0.000 0.280 191 Q C 1.257 177.144 176.000 -0.189 0.000 1.068 191 Q CA 1.265 56.909 55.803 -0.265 0.000 0.911 191 Q CB 0.327 28.894 28.738 -0.285 0.000 1.157 191 Q HN 0.995 nan 8.270 nan 0.000 0.380 192 G N 2.015 110.724 108.800 -0.152 0.000 2.168 192 G HA2 -0.286 3.667 3.960 -0.012 0.000 0.263 192 G HA3 -0.286 3.667 3.960 -0.012 0.000 0.263 192 G C 0.356 175.201 174.900 -0.092 0.000 0.977 192 G CA 0.646 45.681 45.100 -0.107 0.000 0.659 192 G HN 0.564 nan 8.290 nan 0.000 0.533 193 L N -1.777 119.362 121.223 -0.140 0.000 2.730 193 L HA 0.442 4.775 4.340 -0.012 0.000 0.236 193 L C 0.867 177.660 176.870 -0.128 0.000 1.061 193 L CA 0.304 55.072 54.840 -0.121 0.000 0.898 193 L CB 0.326 42.190 42.059 -0.326 0.000 1.270 193 L HN 0.191 nan 8.230 nan 0.000 0.500 194 D N -1.221 119.048 120.400 -0.217 0.000 2.812 194 D HA 0.115 4.748 4.640 -0.012 0.000 0.318 194 D C -0.576 175.678 176.300 -0.077 0.000 1.234 194 D CA -0.303 53.567 54.000 -0.217 0.000 0.989 194 D CB 1.610 42.040 40.800 -0.617 0.000 1.442 194 D HN -0.228 nan 8.370 nan 0.000 0.537 195 D N -0.554 119.883 120.400 0.062 0.000 2.312 195 D HA 0.051 4.684 4.640 -0.012 0.000 0.211 195 D C -0.011 176.238 176.300 -0.085 0.000 0.964 195 D CA 0.911 54.930 54.000 0.032 0.000 0.877 195 D CB 0.189 41.047 40.800 0.096 0.000 0.924 195 D HN 0.212 nan 8.370 nan 0.000 0.515 196 W N -0.005 121.442 121.300 0.245 0.000 2.820 196 W HA 0.367 5.020 4.660 -0.012 0.000 0.350 196 W C 1.413 178.004 176.519 0.119 0.000 1.116 196 W CA -0.788 56.692 57.345 0.225 0.000 1.146 196 W CB 0.843 30.489 29.460 0.311 0.000 1.433 196 W HN -0.316 nan 8.180 nan 0.000 0.561 197 E N 0.140 120.478 120.200 0.231 0.000 2.152 197 E HA -0.051 4.292 4.350 -0.012 0.000 0.192 197 E C -0.083 176.277 176.600 -0.399 0.000 0.983 197 E CA 1.151 57.406 56.400 -0.241 0.000 0.818 197 E CB 0.307 29.713 29.700 -0.489 0.000 0.758 197 E HN 0.157 nan 8.360 nan 0.000 0.467 198 W N -0.479 120.969 121.300 0.247 0.000 3.031 198 W HA 0.540 5.197 4.660 -0.005 0.000 0.337 198 W C -0.272 176.285 176.519 0.065 0.000 1.187 198 W CA -0.976 56.459 57.345 0.150 0.000 1.166 198 W CB 1.408 30.867 29.460 -0.002 0.000 1.437 198 W HN -0.176 nan 8.180 nan 0.000 0.551 199 G N 0.900 109.879 108.800 0.299 0.000 2.461 199 G HA2 0.619 4.572 3.960 -0.012 0.000 0.323 199 G HA3 0.619 4.572 3.960 -0.012 0.000 0.323 199 G C -1.851 172.950 174.900 -0.164 0.000 1.229 199 G CA -0.436 44.614 45.100 -0.082 0.000 0.941 199 G HN 0.149 nan 8.290 nan 0.000 0.477 200 V N 2.421 121.950 119.914 -0.642 0.000 2.487 200 V HA 0.421 4.534 4.120 -0.012 0.000 0.298 200 V C -1.041 174.747 176.094 -0.509 0.000 1.028 200 V CA -0.905 61.014 62.300 -0.635 0.000 0.860 200 V CB 1.948 33.070 31.823 -1.168 0.000 0.991 200 V HN 0.700 nan 8.190 nan 0.000 0.427 201 D N 5.118 125.388 120.400 -0.216 0.000 2.391 201 D HA 0.564 5.197 4.640 -0.012 0.000 0.245 201 D C -0.842 175.186 176.300 -0.454 0.000 1.069 201 D CA -0.202 53.624 54.000 -0.290 0.000 0.831 201 D CB 2.668 43.374 40.800 -0.157 0.000 1.204 201 D HN 0.314 nan 8.370 nan 0.000 0.503 202 L N 2.477 123.354 121.223 -0.577 0.000 2.341 202 L HA 0.512 4.845 4.340 -0.012 0.000 0.278 202 L C -0.829 175.810 176.870 -0.385 0.000 1.005 202 L CA -0.866 53.779 54.840 -0.326 0.000 0.818 202 L CB 1.109 43.068 42.059 -0.166 0.000 1.259 202 L HN 0.184 nan 8.230 nan 0.000 0.418 203 F N 1.254 121.405 119.950 0.335 0.000 2.507 203 F HA 0.679 5.198 4.527 -0.014 0.000 0.325 203 F C 0.296 176.342 175.800 0.410 0.000 1.116 203 F CA -0.497 57.741 58.000 0.396 0.000 0.930 203 F CB 2.182 41.324 39.000 0.237 0.000 1.146 203 F HN 0.373 nan 8.300 nan 0.000 0.447 204 S N 0.841 116.879 115.700 0.564 0.000 2.565 204 S HA 0.338 4.801 4.470 -0.012 0.000 0.269 204 S C 0.004 174.746 174.600 0.235 0.000 1.153 204 S CA -0.645 57.693 58.200 0.229 0.000 0.835 204 S CB 1.462 64.593 63.200 -0.116 0.000 1.122 204 S HN 0.586 nan 8.310 nan 0.000 0.462 205 E N 1.202 121.498 120.200 0.161 0.000 2.481 205 E HA 0.155 4.498 4.350 -0.012 0.000 0.195 205 E C -0.443 176.282 176.600 0.209 0.000 1.047 205 E CA 0.485 57.021 56.400 0.227 0.000 0.867 205 E CB 0.084 29.865 29.700 0.136 0.000 0.858 205 E HN 0.515 nan 8.360 nan 0.000 0.513 206 D N -0.157 120.217 120.400 -0.043 0.000 2.686 206 D HA 0.118 4.751 4.640 -0.012 0.000 0.249 206 D C -2.035 173.933 176.300 -0.553 0.000 1.260 206 D CA -2.141 51.709 54.000 -0.251 0.000 0.910 206 D CB 2.055 42.765 40.800 -0.149 0.000 1.323 206 D HN -0.258 nan 8.370 nan 0.000 0.561 207 P HA -0.113 nan 4.420 nan 0.000 0.222 207 P C 1.412 178.463 177.300 -0.414 0.000 1.147 207 P CA 0.389 63.092 63.100 -0.662 0.000 0.790 207 P CB 0.584 32.051 31.700 -0.389 0.000 0.780 208 V N 0.497 120.230 119.914 -0.301 0.000 2.626 208 V HA -0.197 3.916 4.120 -0.012 0.000 0.252 208 V C 2.802 178.818 176.094 -0.130 0.000 1.067 208 V CA 1.534 63.739 62.300 -0.159 0.000 1.081 208 V CB -1.129 30.628 31.823 -0.111 0.000 0.686 208 V HN 0.123 nan 8.190 nan 0.000 0.468 209 Q N -0.497 119.169 119.800 -0.223 0.000 2.170 209 Q HA -0.140 4.193 4.340 -0.012 0.000 0.203 209 Q C 2.178 178.141 176.000 -0.062 0.000 0.976 209 Q CA 1.706 57.444 55.803 -0.109 0.000 0.858 209 Q CB -0.404 28.256 28.738 -0.130 0.000 0.907 209 Q HN 0.693 nan 8.270 nan 0.000 0.433 210 F N 1.064 120.994 119.950 -0.034 0.000 2.134 210 F HA -0.203 4.315 4.527 -0.014 0.000 0.299 210 F C 2.615 178.350 175.800 -0.108 0.000 1.097 210 F CA 0.854 58.818 58.000 -0.061 0.000 1.264 210 F CB -0.132 38.852 39.000 -0.027 0.000 1.001 210 F HN 0.073 nan 8.300 nan 0.000 0.479 211 K N 1.158 121.604 120.400 0.078 0.000 2.026 211 K HA -0.194 4.119 4.320 -0.012 0.000 0.208 211 K C 1.928 178.538 176.600 0.016 0.000 1.048 211 K CA 1.435 57.710 56.287 -0.020 0.000 0.929 211 K CB -0.056 32.413 32.500 -0.053 0.000 0.713 211 K HN 0.173 nan 8.250 nan 0.000 0.439 212 K N 0.595 121.022 120.400 0.045 0.000 2.026 212 K HA -0.124 4.189 4.320 -0.012 0.000 0.208 212 K C 2.210 178.829 176.600 0.030 0.000 1.048 212 K CA 1.587 57.948 56.287 0.123 0.000 0.929 212 K CB -0.202 32.435 32.500 0.228 0.000 0.713 212 K HN 0.235 nan 8.250 nan 0.000 0.439 213 I N 0.763 121.158 120.570 -0.290 0.000 2.252 213 I HA -0.231 3.932 4.170 -0.012 0.000 0.245 213 I C 1.863 177.845 176.117 -0.226 0.000 1.102 213 I CA 0.975 61.889 61.300 -0.643 0.000 1.385 213 I CB 0.176 37.552 38.000 -1.039 0.000 1.064 213 I HN -0.072 nan 8.210 nan 0.000 0.414 214 V N 0.383 120.219 119.914 -0.130 0.000 2.358 214 V HA -0.292 3.821 4.120 -0.012 0.000 0.246 214 V C 2.226 178.275 176.094 -0.075 0.000 1.047 214 V CA 1.804 64.019 62.300 -0.141 0.000 1.035 214 V CB -0.905 30.767 31.823 -0.253 0.000 0.658 214 V HN 0.504 nan 8.190 nan 0.000 0.452 215 Y N 1.145 121.353 120.300 -0.153 0.000 2.163 215 Y HA -0.178 4.367 4.550 -0.008 0.000 0.288 215 Y C 2.633 178.598 175.900 0.109 0.000 1.136 215 Y CA 1.906 59.963 58.100 -0.072 0.000 1.147 215 Y CB -0.421 38.028 38.460 -0.018 0.000 0.987 215 Y HN 0.386 nan 8.280 nan 0.000 0.509 216 E N -0.345 119.922 120.200 0.111 0.000 2.058 216 E HA -0.242 4.101 4.350 -0.012 0.000 0.194 216 E C 2.177 178.874 176.600 0.162 0.000 0.997 216 E CA 1.674 58.142 56.400 0.113 0.000 0.801 216 E CB -0.235 29.549 29.700 0.140 0.000 0.746 216 E HN 0.497 nan 8.360 nan 0.000 0.450 217 M N -0.103 119.549 119.600 0.086 0.000 2.358 217 M HA -0.136 4.337 4.480 -0.012 0.000 0.264 217 M C 2.363 178.727 176.300 0.108 0.000 1.064 217 M CA 1.016 56.381 55.300 0.109 0.000 1.093 217 M CB -0.131 32.530 32.600 0.102 0.000 1.401 217 M HN -0.010 nan 8.290 nan 0.000 0.440 218 R N -0.048 120.449 120.500 -0.006 0.000 2.237 218 R HA -0.099 4.234 4.340 -0.012 0.000 0.219 218 R C 1.255 177.414 176.300 -0.234 0.000 1.080 218 R CA 1.167 57.187 56.100 -0.134 0.000 0.995 218 R CB -0.062 30.071 30.300 -0.279 0.000 0.875 218 R HN 0.266 nan 8.270 nan 0.000 0.462 219 F N 0.238 120.164 119.950 -0.041 0.000 2.664 219 F HA 0.081 4.600 4.527 -0.013 0.000 0.296 219 F C 0.470 176.277 175.800 0.013 0.000 1.125 219 F CA -0.110 57.865 58.000 -0.041 0.000 1.444 219 F CB 0.105 39.044 39.000 -0.102 0.000 1.114 219 F HN -0.130 nan 8.300 nan 0.000 0.576 220 D N 0.871 121.385 120.400 0.190 0.000 2.414 220 D HA -0.061 4.572 4.640 -0.012 0.000 0.242 220 D C 1.386 177.776 176.300 0.151 0.000 1.129 220 D CA 0.186 54.290 54.000 0.173 0.000 0.885 220 D CB 0.910 41.836 40.800 0.210 0.000 1.198 220 D HN 0.268 nan 8.370 nan 0.000 0.437 221 E N 1.438 121.729 120.200 0.152 0.000 2.097 221 E HA -0.194 4.150 4.350 -0.012 0.000 0.196 221 E C 1.734 178.466 176.600 0.221 0.000 1.000 221 E CA 0.779 57.273 56.400 0.157 0.000 0.804 221 E CB 0.154 29.957 29.700 0.171 0.000 0.740 221 E HN 0.279 nan 8.360 nan 0.000 0.454 222 V N -0.006 120.057 119.914 0.248 0.000 2.392 222 V HA -0.251 3.862 4.120 -0.012 0.000 0.249 222 V C 1.944 178.123 176.094 0.142 0.000 1.059 222 V CA 2.480 64.938 62.300 0.263 0.000 1.051 222 V CB -0.178 31.690 31.823 0.076 0.000 0.658 222 V HN 0.300 nan 8.190 nan 0.000 0.455 223 S N -0.183 115.581 115.700 0.108 0.000 2.404 223 S HA 0.144 4.607 4.470 -0.012 0.000 0.223 223 S C 2.129 176.790 174.600 0.102 0.000 1.040 223 S CA 0.959 59.233 58.200 0.124 0.000 0.957 223 S CB -0.277 63.051 63.200 0.212 0.000 0.826 223 S HN 0.787 nan 8.310 nan 0.000 0.491 224 A N 2.234 125.086 122.820 0.053 0.000 1.883 224 A HA -0.121 4.192 4.320 -0.012 0.000 0.217 224 A C 2.147 179.692 177.584 -0.066 0.000 1.186 224 A CA 1.418 53.445 52.037 -0.016 0.000 0.624 224 A CB -0.371 18.613 19.000 -0.027 0.000 0.822 224 A HN 0.402 nan 8.150 nan 0.000 0.444 225 R N -2.847 117.570 120.500 -0.138 0.000 2.156 225 R HA 0.085 4.418 4.340 -0.012 0.000 0.207 225 R C 0.927 176.902 176.300 -0.541 0.000 1.040 225 R CA 1.064 56.923 56.100 -0.401 0.000 1.013 225 R CB -0.030 29.867 30.300 -0.672 0.000 0.931 225 R HN 0.672 nan 8.270 nan 0.000 0.465 226 Y N -0.600 119.701 120.300 0.001 0.000 2.481 226 Y HA 0.332 4.874 4.550 -0.013 0.000 0.247 226 Y C 1.048 176.828 175.900 -0.200 0.000 1.151 226 Y CA -0.578 57.490 58.100 -0.053 0.000 1.238 226 Y CB 0.749 39.195 38.460 -0.024 0.000 1.179 226 Y HN -0.060 nan 8.280 nan 0.000 0.524 227 G N 1.218 109.940 108.800 -0.129 0.000 2.355 227 G HA2 0.354 4.308 3.960 -0.012 0.000 0.276 227 G HA3 0.354 4.308 3.960 -0.012 0.000 0.276 227 G C -0.707 173.839 174.900 -0.590 0.000 1.198 227 G CA -0.254 44.557 45.100 -0.481 0.000 0.876 227 G HN 0.246 nan 8.290 nan 0.000 0.478 228 E N 2.243 122.042 120.200 -0.669 0.000 2.235 228 E HA 0.402 4.745 4.350 -0.012 0.000 0.252 228 E C -1.026 175.380 176.600 -0.323 0.000 0.886 228 E CA -0.595 55.642 56.400 -0.271 0.000 0.767 228 E CB 0.729 30.448 29.700 0.033 0.000 1.205 228 E HN 0.332 nan 8.360 nan 0.000 0.421 229 F N 1.611 121.645 119.950 0.141 0.000 2.422 229 F HA 0.549 5.068 4.527 -0.014 0.000 0.333 229 F C 1.146 176.828 175.800 -0.197 0.000 1.095 229 F CA -0.507 57.481 58.000 -0.021 0.000 1.038 229 F CB 1.537 40.580 39.000 0.072 0.000 1.156 229 F HN 0.416 nan 8.300 nan 0.000 0.483 230 G N 1.169 109.601 108.800 -0.614 0.000 2.574 230 G HA2 0.538 4.491 3.960 -0.012 0.000 0.248 230 G HA3 0.538 4.491 3.960 -0.012 0.000 0.248 230 G C -2.671 171.981 174.900 -0.413 0.000 1.422 230 G CA -1.367 43.215 45.100 -0.863 0.000 1.051 230 G HN 0.406 nan 8.290 nan 0.000 0.560 231 P HA 0.283 nan 4.420 nan 0.000 0.274 231 P C -1.435 175.576 177.300 -0.483 0.000 1.231 231 P CA -0.010 62.861 63.100 -0.383 0.000 0.790 231 P CB 0.902 32.272 31.700 -0.551 0.000 0.951 232 F N 1.450 121.078 119.950 -0.537 0.000 2.444 232 F HA 0.439 4.958 4.527 -0.014 0.000 0.342 232 F C 0.159 175.668 175.800 -0.485 0.000 1.121 232 F CA -0.343 57.421 58.000 -0.394 0.000 0.997 232 F CB 0.929 39.709 39.000 -0.366 0.000 1.130 232 F HN 0.126 nan 8.300 nan 0.000 0.454 233 F N 2.576 122.497 119.950 -0.049 0.000 2.469 233 F HA 0.694 5.214 4.527 -0.013 0.000 0.332 233 F C -0.454 175.383 175.800 0.062 0.000 1.103 233 F CA -1.159 56.840 58.000 -0.002 0.000 0.979 233 F CB 1.780 40.784 39.000 0.006 0.000 1.137 233 F HN -0.012 nan 8.300 nan 0.000 0.463 234 V N 2.265 122.325 119.914 0.245 0.000 2.487 234 V HA 0.848 4.961 4.120 -0.012 0.000 0.298 234 V C -0.039 176.221 176.094 0.277 0.000 1.028 234 V CA -0.620 61.811 62.300 0.218 0.000 0.860 234 V CB 1.573 33.518 31.823 0.204 0.000 0.991 234 V HN 0.919 nan 8.190 nan 0.000 0.427 235 G N 3.022 111.989 108.800 0.278 0.000 2.563 235 G HA2 0.632 4.585 3.960 -0.012 0.000 0.302 235 G HA3 0.632 4.585 3.960 -0.012 0.000 0.302 235 G C -1.426 173.733 174.900 0.430 0.000 1.301 235 G CA -0.786 44.498 45.100 0.306 0.000 0.965 235 G HN 0.623 nan 8.290 nan 0.000 0.480 236 K N 0.727 121.338 120.400 0.352 0.000 2.185 236 K HA 0.383 4.696 4.320 -0.012 0.000 0.269 236 K C -1.001 175.691 176.600 0.153 0.000 0.987 236 K CA -0.778 55.592 56.287 0.138 0.000 0.865 236 K CB 1.083 33.615 32.500 0.053 0.000 1.090 236 K HN 0.511 nan 8.250 nan 0.000 0.450 237 Y N 4.961 125.275 120.300 0.024 0.000 2.620 237 Y HA 0.099 4.642 4.550 -0.011 0.000 0.330 237 Y C -0.929 174.845 175.900 -0.210 0.000 1.186 237 Y CA 0.323 58.317 58.100 -0.176 0.000 1.467 237 Y CB 0.394 38.759 38.460 -0.158 0.000 1.262 237 Y HN 0.433 nan 8.280 nan 0.000 0.550 238 L N 7.114 127.725 121.223 -1.019 0.000 2.325 238 L HA 0.314 4.647 4.340 -0.012 0.000 0.281 238 L C -0.479 175.962 176.870 -0.715 0.000 1.004 238 L CA -1.160 53.304 54.840 -0.627 0.000 0.823 238 L CB 1.338 43.137 42.059 -0.434 0.000 1.236 238 L HN 0.704 nan 8.230 nan 0.000 0.415 239 D N 0.738 120.987 120.400 -0.252 0.000 2.451 239 D HA 0.012 4.645 4.640 -0.012 0.000 0.259 239 D C 0.862 177.163 176.300 0.001 0.000 1.201 239 D CA -0.605 53.374 54.000 -0.035 0.000 1.028 239 D CB 0.764 41.643 40.800 0.131 0.000 1.095 239 D HN 0.576 nan 8.370 nan 0.000 0.539 240 E N -0.538 119.712 120.200 0.084 0.000 2.097 240 E HA -0.308 4.035 4.350 -0.012 0.000 0.196 240 E C 1.423 178.145 176.600 0.202 0.000 1.000 240 E CA 1.591 58.086 56.400 0.159 0.000 0.804 240 E CB 0.071 29.848 29.700 0.128 0.000 0.740 240 E HN 0.506 nan 8.360 nan 0.000 0.454 241 E N 0.432 120.708 120.200 0.126 0.000 2.077 241 E HA -0.143 4.200 4.350 -0.012 0.000 0.193 241 E C 1.920 178.547 176.600 0.046 0.000 0.989 241 E CA 1.268 57.724 56.400 0.094 0.000 0.800 241 E CB -0.314 29.430 29.700 0.073 0.000 0.746 241 E HN 0.380 nan 8.360 nan 0.000 0.452 242 A N 0.811 123.649 122.820 0.030 0.000 1.933 242 A HA -0.118 4.195 4.320 -0.012 0.000 0.218 242 A C 2.146 179.736 177.584 0.010 0.000 1.175 242 A CA 1.152 53.197 52.037 0.013 0.000 0.628 242 A CB -0.531 18.457 19.000 -0.019 0.000 0.814 242 A HN 0.257 nan 8.150 nan 0.000 0.444 243 L N -0.143 121.072 121.223 -0.013 0.000 2.093 243 L HA -0.041 4.292 4.340 -0.012 0.000 0.208 243 L C 2.377 179.142 176.870 -0.175 0.000 1.085 243 L CA 2.235 57.064 54.840 -0.019 0.000 0.755 243 L CB -0.632 41.452 42.059 0.041 0.000 0.904 243 L HN 0.467 nan 8.230 nan 0.000 0.435 244 R N -0.486 119.826 120.500 -0.312 0.000 2.081 244 R HA -0.155 4.178 4.340 -0.012 0.000 0.235 244 R C 2.126 178.218 176.300 -0.348 0.000 1.131 244 R CA 1.481 57.156 56.100 -0.708 0.000 0.960 244 R CB -0.371 29.696 30.300 -0.388 0.000 0.856 244 R HN 0.490 nan 8.270 nan 0.000 0.436 245 A N 0.345 123.097 122.820 -0.113 0.000 1.898 245 A HA -0.168 4.145 4.320 -0.012 0.000 0.216 245 A C 1.963 179.592 177.584 0.076 0.000 1.181 245 A CA 1.129 53.161 52.037 -0.008 0.000 0.620 245 A CB -0.768 18.257 19.000 0.041 0.000 0.819 245 A HN 0.537 nan 8.150 nan 0.000 0.442 246 F N 0.673 120.600 119.950 -0.038 0.000 2.161 246 F HA -0.087 4.433 4.527 -0.011 0.000 0.300 246 F C 1.473 177.344 175.800 0.117 0.000 1.089 246 F CA 1.471 59.498 58.000 0.044 0.000 1.282 246 F CB -0.160 38.837 39.000 -0.006 0.000 1.010 246 F HN 0.116 nan 8.300 nan 0.000 0.485 247 L N 0.014 121.160 121.223 -0.129 0.000 2.612 247 L HA 0.240 4.573 4.340 -0.012 0.000 0.230 247 L C 1.488 178.417 176.870 0.099 0.000 1.140 247 L CA 0.461 55.187 54.840 -0.189 0.000 0.896 247 L CB -1.104 40.743 42.059 -0.354 0.000 1.065 247 L HN 0.383 nan 8.230 nan 0.000 0.447 248 G N 0.826 109.726 108.800 0.168 0.000 2.221 248 G HA2 -0.268 3.685 3.960 -0.012 0.000 0.265 248 G HA3 -0.268 3.685 3.960 -0.012 0.000 0.265 248 G C -0.029 174.886 174.900 0.025 0.000 1.041 248 G CA 0.300 45.535 45.100 0.225 0.000 0.807 248 G HN 0.294 nan 8.290 nan 0.000 0.502 249 L N 0.000 121.155 121.223 -0.114 0.000 2.949 249 L HA 0.000 4.333 4.340 -0.012 0.000 0.249 249 L CA 0.000 54.731 54.840 -0.182 0.000 0.813 249 L CB 0.000 41.840 42.059 -0.366 0.000 0.961 249 L HN 0.000 nan 8.230 nan 0.000 0.502