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 1b7a_1_A DATA FIRST_RESID 1 DATA SEQUENCE PVDLSKWSGP LSLQEVDERP QHPLQVKYGG AEVDELGKVL TPTQVKNRPT DATA SEQUENCE SITWDGLDPG KLYTLVLTDP DAPSRKDPKY REWHHFLVVN MKGNNISSGT DATA SEQUENCE VLSDYVGSGP PKGTGLHRYV WLVYEQEGPL KCDEPILSNR SGDHRGKFKV DATA SEQUENCE ASFRKKYELG APVAGTCYQA EWDDYVPKLY EQLSGK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.347 177.300 0.078 0.000 1.155 1 P CA 0.000 63.136 63.100 0.060 0.000 0.800 1 P CB 0.000 31.731 31.700 0.052 0.000 0.726 2 V N 2.116 122.084 119.914 0.090 0.000 2.389 2 V HA 0.260 4.379 4.120 -0.001 0.000 0.264 2 V C 0.109 176.272 176.094 0.116 0.000 1.049 2 V CA 0.222 62.593 62.300 0.118 0.000 0.932 2 V CB 0.955 32.860 31.823 0.137 0.000 1.011 2 V HN 0.628 nan 8.190 nan 0.000 0.475 3 D N 4.572 125.045 120.400 0.121 0.000 2.427 3 D HA 0.307 4.946 4.640 -0.001 0.000 0.226 3 D C 0.801 177.190 176.300 0.149 0.000 1.076 3 D CA -0.332 53.735 54.000 0.112 0.000 0.849 3 D CB 1.410 42.264 40.800 0.090 0.000 1.052 3 D HN 0.393 nan 8.370 nan 0.000 0.515 4 L N 2.353 123.658 121.223 0.137 0.000 2.465 4 L HA -0.075 4.265 4.340 -0.001 0.000 0.224 4 L C 1.998 178.964 176.870 0.162 0.000 1.145 4 L CA 0.507 55.447 54.840 0.167 0.000 0.834 4 L CB -0.306 41.768 42.059 0.025 0.000 0.944 4 L HN 0.356 nan 8.230 nan 0.000 0.451 5 S N -0.915 114.854 115.700 0.115 0.000 2.555 5 S HA -0.092 4.378 4.470 -0.001 0.000 0.230 5 S C 1.512 176.190 174.600 0.130 0.000 0.978 5 S CA 0.416 58.678 58.200 0.104 0.000 0.934 5 S CB -0.191 63.050 63.200 0.068 0.000 0.766 5 S HN 0.434 nan 8.310 nan 0.000 0.533 6 K N 0.129 120.620 120.400 0.152 0.000 2.417 6 K HA 0.134 4.454 4.320 -0.001 0.000 0.196 6 K C 1.189 177.893 176.600 0.175 0.000 1.023 6 K CA -0.337 56.030 56.287 0.133 0.000 1.122 6 K CB -0.088 32.473 32.500 0.102 0.000 0.850 6 K HN 0.484 nan 8.250 nan 0.000 0.521 7 W N 1.484 122.800 121.300 0.026 0.000 2.318 7 W HA -0.198 4.462 4.660 -0.000 0.000 0.313 7 W C 0.617 177.149 176.519 0.022 0.000 1.221 7 W CA 1.523 58.884 57.345 0.026 0.000 1.266 7 W CB 0.181 29.653 29.460 0.021 0.000 1.150 7 W HN -0.056 nan 8.180 nan 0.000 0.496 8 S N -0.124 115.688 115.700 0.187 0.000 2.583 8 S HA 0.219 4.688 4.470 -0.001 0.000 0.239 8 S C 0.793 175.413 174.600 0.035 0.000 0.966 8 S CA 0.062 58.308 58.200 0.075 0.000 0.973 8 S CB 0.216 63.493 63.200 0.129 0.000 0.794 8 S HN 0.261 nan 8.310 nan 0.000 0.463 9 G N 3.121 111.938 108.800 0.028 0.000 2.529 9 G HA2 0.138 4.098 3.960 -0.001 0.000 0.234 9 G HA3 0.138 4.098 3.960 -0.001 0.000 0.234 9 G C -1.167 173.725 174.900 -0.013 0.000 1.527 9 G CA -0.461 44.648 45.100 0.016 0.000 1.062 9 G HN 0.183 nan 8.290 nan 0.000 0.558 10 P HA -0.056 nan 4.420 nan 0.000 0.219 10 P C 1.932 179.202 177.300 -0.051 0.000 1.146 10 P CA 0.865 63.950 63.100 -0.024 0.000 0.808 10 P CB 0.025 31.718 31.700 -0.011 0.000 0.779 11 L N -0.658 120.522 121.223 -0.072 0.000 2.456 11 L HA -0.052 4.287 4.340 -0.001 0.000 0.224 11 L C 0.680 177.443 176.870 -0.178 0.000 1.148 11 L CA 0.530 55.297 54.840 -0.122 0.000 0.825 11 L CB -1.114 40.858 42.059 -0.146 0.000 0.937 11 L HN -0.079 nan 8.230 nan 0.000 0.450 12 S N 0.275 115.882 115.700 -0.156 0.000 3.447 12 S HA -0.183 4.286 4.470 -0.001 0.000 0.371 12 S C 0.916 175.365 174.600 -0.252 0.000 0.951 12 S CA 0.240 58.347 58.200 -0.155 0.000 1.269 12 S CB -1.567 61.574 63.200 -0.098 0.000 0.919 12 S HN 0.369 nan 8.310 nan 0.000 0.516 13 L N 0.524 121.454 121.223 -0.489 0.000 2.591 13 L HA -0.024 4.315 4.340 -0.001 0.000 0.228 13 L C 2.555 179.158 176.870 -0.445 0.000 1.133 13 L CA 0.457 54.843 54.840 -0.757 0.000 0.880 13 L CB -0.308 40.763 42.059 -1.647 0.000 1.033 13 L HN 0.546 nan 8.230 nan 0.000 0.450 14 Q N 0.706 120.424 119.800 -0.136 0.000 2.436 14 Q HA -0.166 4.174 4.340 -0.001 0.000 0.209 14 Q C 1.003 177.054 176.000 0.084 0.000 0.965 14 Q CA 1.124 57.016 55.803 0.149 0.000 0.910 14 Q CB -0.182 28.661 28.738 0.175 0.000 0.980 14 Q HN 0.587 nan 8.270 nan 0.000 0.491 15 E N 0.559 120.759 120.200 -0.001 0.000 2.482 15 E HA -0.004 4.345 4.350 -0.001 0.000 0.196 15 E C 1.570 178.188 176.600 0.029 0.000 1.047 15 E CA 0.628 57.031 56.400 0.005 0.000 0.869 15 E CB 0.359 30.041 29.700 -0.030 0.000 0.836 15 E HN 0.179 nan 8.360 nan 0.000 0.520 16 V N 0.103 120.048 119.914 0.052 0.000 2.602 16 V HA 0.072 4.191 4.120 -0.001 0.000 0.235 16 V C 0.575 176.787 176.094 0.197 0.000 1.087 16 V CA 0.664 63.030 62.300 0.110 0.000 1.117 16 V CB 0.299 32.180 31.823 0.097 0.000 0.820 16 V HN 0.123 nan 8.190 nan 0.000 0.490 17 D N -1.450 119.131 120.400 0.301 0.000 2.665 17 D HA 0.243 4.883 4.640 -0.001 0.000 0.287 17 D C -1.135 175.410 176.300 0.409 0.000 1.266 17 D CA -0.536 53.657 54.000 0.321 0.000 0.830 17 D CB 1.668 42.673 40.800 0.343 0.000 1.356 17 D HN 0.456 nan 8.370 nan 0.000 0.437 18 E N 0.301 120.646 120.200 0.242 0.000 2.392 18 E HA 0.191 4.541 4.350 -0.001 0.000 0.259 18 E C 0.196 176.736 176.600 -0.100 0.000 1.108 18 E CA -0.711 55.781 56.400 0.153 0.000 0.916 18 E CB 1.191 30.932 29.700 0.068 0.000 0.989 18 E HN 0.260 nan 8.360 nan 0.000 0.432 19 R N 2.120 122.410 120.500 -0.350 0.000 2.523 19 R HA 0.024 4.363 4.340 -0.001 0.000 0.281 19 R C -2.018 173.802 176.300 -0.800 0.000 0.969 19 R CA -0.887 54.543 56.100 -1.117 0.000 1.093 19 R CB 0.007 29.963 30.300 -0.573 0.000 0.917 19 R HN 0.424 nan 8.270 nan 0.000 0.408 20 P HA -0.006 nan 4.420 nan 0.000 0.272 20 P C -0.218 176.811 177.300 -0.451 0.000 1.240 20 P CA -0.253 62.487 63.100 -0.600 0.000 0.791 20 P CB 0.603 31.951 31.700 -0.587 0.000 0.978 21 Q N -0.352 119.224 119.800 -0.373 0.000 2.083 21 Q HA -0.103 4.237 4.340 -0.001 0.000 0.198 21 Q C -0.087 175.524 176.000 -0.648 0.000 0.969 21 Q CA 1.421 56.937 55.803 -0.479 0.000 0.838 21 Q CB 0.102 28.555 28.738 -0.474 0.000 0.900 21 Q HN 0.614 nan 8.270 nan 0.000 0.436 22 H N -1.048 117.963 119.070 -0.097 0.000 2.821 22 H HA 0.323 4.878 4.556 -0.001 0.000 0.373 22 H C -2.492 172.811 175.328 -0.041 0.000 1.165 22 H CA -2.421 53.614 56.048 -0.021 0.000 1.154 22 H CB 1.573 31.397 29.762 0.102 0.000 1.765 22 H HN 0.015 nan 8.280 nan 0.000 0.549 23 P HA 0.006 nan 4.420 nan 0.000 0.271 23 P C -0.616 176.767 177.300 0.138 0.000 1.226 23 P CA -0.377 62.794 63.100 0.119 0.000 0.765 23 P CB 0.730 32.503 31.700 0.122 0.000 0.835 24 L N 4.568 125.852 121.223 0.103 0.000 2.319 24 L HA 0.172 4.512 4.340 -0.001 0.000 0.280 24 L C 0.177 177.092 176.870 0.075 0.000 1.099 24 L CA 0.430 55.321 54.840 0.085 0.000 0.828 24 L CB 0.189 42.254 42.059 0.011 0.000 1.150 24 L HN 0.271 nan 8.230 nan 0.000 0.442 25 Q N 5.039 124.872 119.800 0.055 0.000 2.278 25 Q HA 0.482 4.821 4.340 -0.001 0.000 0.257 25 Q C -1.076 174.869 176.000 -0.093 0.000 0.928 25 Q CA -0.447 55.359 55.803 0.004 0.000 0.932 25 Q CB 2.000 30.741 28.738 0.005 0.000 1.221 25 Q HN 0.492 nan 8.270 nan 0.000 0.434 26 V N 2.698 122.526 119.914 -0.143 0.000 2.540 26 V HA 0.480 4.600 4.120 -0.001 0.000 0.302 26 V C -0.406 175.503 176.094 -0.308 0.000 1.035 26 V CA -0.870 61.231 62.300 -0.332 0.000 0.873 26 V CB 2.035 33.576 31.823 -0.471 0.000 0.992 26 V HN 0.603 nan 8.190 nan 0.000 0.428 27 K N 3.392 123.556 120.400 -0.395 0.000 2.316 27 K HA 0.647 4.967 4.320 -0.001 0.000 0.251 27 K C -1.654 174.676 176.600 -0.449 0.000 0.934 27 K CA -0.526 55.582 56.287 -0.299 0.000 0.802 27 K CB 2.136 34.534 32.500 -0.170 0.000 1.171 27 K HN 0.618 nan 8.250 nan 0.000 0.426 28 Y N 1.601 121.818 120.300 -0.138 0.000 2.747 28 Y HA 0.282 4.832 4.550 -0.000 0.000 0.362 28 Y C 1.022 176.843 175.900 -0.131 0.000 1.026 28 Y CA -0.108 57.902 58.100 -0.151 0.000 1.135 28 Y CB 0.865 39.222 38.460 -0.171 0.000 1.175 28 Y HN 0.993 nan 8.280 nan 0.000 0.643 29 G N 1.263 110.049 108.800 -0.024 0.000 2.565 29 G HA2 -0.372 3.587 3.960 -0.001 0.000 0.295 29 G HA3 -0.372 3.587 3.960 -0.001 0.000 0.295 29 G C 1.413 176.297 174.900 -0.027 0.000 1.165 29 G CA 0.201 45.280 45.100 -0.034 0.000 0.977 29 G HN 0.813 nan 8.290 nan 0.000 0.546 30 G N 0.911 109.697 108.800 -0.025 0.000 2.511 30 G HA2 0.519 4.479 3.960 -0.001 0.000 0.217 30 G HA3 0.519 4.479 3.960 -0.001 0.000 0.217 30 G C 0.931 175.823 174.900 -0.013 0.000 1.133 30 G CA 1.776 46.861 45.100 -0.024 0.000 0.792 30 G HN 1.873 nan 8.290 nan 0.000 0.539 31 A N 0.248 123.068 122.820 0.001 0.000 2.316 31 A HA 0.658 4.978 4.320 -0.001 0.000 0.284 31 A C 0.001 177.625 177.584 0.068 0.000 1.115 31 A CA -0.285 51.760 52.037 0.013 0.000 0.812 31 A CB 0.519 19.501 19.000 -0.029 0.000 1.064 31 A HN 0.491 nan 8.150 nan 0.000 0.489 32 E N 0.140 120.373 120.200 0.056 0.000 2.390 32 E HA 0.490 4.840 4.350 -0.001 0.000 0.277 32 E C -1.802 174.846 176.600 0.080 0.000 0.939 32 E CA -0.915 55.522 56.400 0.062 0.000 0.769 32 E CB 1.600 31.306 29.700 0.010 0.000 1.251 32 E HN 0.253 nan 8.360 nan 0.000 0.450 33 V N 3.409 123.385 119.914 0.102 0.000 2.276 33 V HA 0.084 4.203 4.120 -0.001 0.000 0.249 33 V C -0.235 175.925 176.094 0.110 0.000 1.160 33 V CA 0.262 62.648 62.300 0.145 0.000 1.042 33 V CB -0.430 31.536 31.823 0.239 0.000 1.224 33 V HN 0.753 nan 8.190 nan 0.000 0.496 34 D N 1.664 122.117 120.400 0.089 0.000 2.340 34 D HA 0.125 4.764 4.640 -0.001 0.000 0.217 34 D C 0.209 176.559 176.300 0.084 0.000 1.081 34 D CA -0.074 53.969 54.000 0.072 0.000 0.842 34 D CB 0.385 41.215 40.800 0.049 0.000 0.934 34 D HN 0.647 nan 8.370 nan 0.000 0.511 35 E N -0.220 120.043 120.200 0.106 0.000 2.343 35 E HA 0.316 4.666 4.350 -0.001 0.000 0.278 35 E C -1.436 175.244 176.600 0.134 0.000 0.910 35 E CA -1.185 55.278 56.400 0.106 0.000 0.757 35 E CB 2.037 31.790 29.700 0.087 0.000 1.218 35 E HN -0.071 nan 8.360 nan 0.000 0.435 36 L N 2.268 123.571 121.223 0.133 0.000 2.597 36 L HA 0.297 4.637 4.340 -0.001 0.000 0.271 36 L C 1.065 178.001 176.870 0.111 0.000 1.157 36 L CA 1.861 56.789 54.840 0.146 0.000 0.928 36 L CB -0.411 41.741 42.059 0.154 0.000 1.216 36 L HN 0.884 nan 8.230 nan 0.000 0.481 37 G N 2.855 111.730 108.800 0.126 0.000 2.157 37 G HA2 -0.305 3.654 3.960 -0.001 0.000 0.239 37 G HA3 -0.305 3.654 3.960 -0.001 0.000 0.239 37 G C 0.531 175.512 174.900 0.135 0.000 0.982 37 G CA 0.211 45.372 45.100 0.101 0.000 0.650 37 G HN 0.743 nan 8.290 nan 0.000 0.527 38 K N 0.623 121.121 120.400 0.164 0.000 2.550 38 K HA 0.300 4.620 4.320 -0.001 0.000 0.280 38 K C 0.735 177.439 176.600 0.173 0.000 0.987 38 K CA -0.039 56.337 56.287 0.148 0.000 1.048 38 K CB 0.354 32.940 32.500 0.144 0.000 0.879 38 K HN 0.073 nan 8.250 nan 0.000 0.491 39 V N 6.511 126.498 119.914 0.122 0.000 2.530 39 V HA 0.270 4.389 4.120 -0.001 0.000 0.282 39 V C 0.345 176.488 176.094 0.082 0.000 1.048 39 V CA -0.194 62.178 62.300 0.120 0.000 0.997 39 V CB 0.611 32.483 31.823 0.082 0.000 0.987 39 V HN 0.644 nan 8.190 nan 0.000 0.477 40 L N 3.406 124.672 121.223 0.072 0.000 2.341 40 L HA 0.648 4.987 4.340 -0.001 0.000 0.254 40 L C 0.126 176.943 176.870 -0.089 0.000 1.040 40 L CA -0.741 54.063 54.840 -0.060 0.000 0.837 40 L CB 2.888 44.809 42.059 -0.230 0.000 1.425 40 L HN 0.694 nan 8.230 nan 0.000 0.414 41 T N -3.564 110.893 114.554 -0.161 0.000 2.934 41 T HA 0.366 4.716 4.350 -0.001 0.000 0.283 41 T C -2.239 172.311 174.700 -0.251 0.000 1.005 41 T CA -1.902 60.098 62.100 -0.165 0.000 1.041 41 T CB 1.783 70.561 68.868 -0.152 0.000 1.042 41 T HN 0.261 nan 8.240 nan 0.000 0.505 42 P HA -0.093 nan 4.420 nan 0.000 0.216 42 P C 1.547 178.655 177.300 -0.320 0.000 1.150 42 P CA 1.203 64.152 63.100 -0.252 0.000 0.843 42 P CB -0.222 31.360 31.700 -0.198 0.000 0.787 43 T N -0.837 113.540 114.554 -0.294 0.000 2.746 43 T HA -0.197 4.153 4.350 -0.001 0.000 0.267 43 T C 1.816 176.271 174.700 -0.407 0.000 1.039 43 T CA 1.264 63.140 62.100 -0.374 0.000 1.142 43 T CB -0.689 68.038 68.868 -0.234 0.000 0.866 43 T HN 0.309 nan 8.240 nan 0.000 0.444 44 Q N 0.502 120.090 119.800 -0.353 0.000 2.170 44 Q HA -0.043 4.297 4.340 -0.001 0.000 0.203 44 Q C 1.983 177.657 176.000 -0.542 0.000 0.976 44 Q CA 1.103 56.681 55.803 -0.375 0.000 0.858 44 Q CB -0.079 28.457 28.738 -0.337 0.000 0.907 44 Q HN 0.574 nan 8.270 nan 0.000 0.433 45 V N -1.745 117.788 119.914 -0.635 0.000 3.121 45 V HA 0.128 4.248 4.120 -0.001 0.000 0.344 45 V C 1.298 177.209 176.094 -0.305 0.000 1.390 45 V CA -0.102 61.745 62.300 -0.755 0.000 1.177 45 V CB -0.227 30.986 31.823 -1.017 0.000 1.163 45 V HN 0.218 nan 8.190 nan 0.000 0.484 46 K N 0.246 120.419 120.400 -0.377 0.000 2.365 46 K HA 0.057 4.377 4.320 -0.001 0.000 0.199 46 K C 0.415 176.988 176.600 -0.045 0.000 1.045 46 K CA 0.743 56.822 56.287 -0.346 0.000 0.962 46 K CB -0.039 31.826 32.500 -1.058 0.000 0.759 46 K HN 0.558 nan 8.250 nan 0.000 0.469 47 N N 1.416 120.067 118.700 -0.081 0.000 2.459 47 N HA 0.196 4.936 4.740 -0.001 0.000 0.288 47 N C -0.649 174.634 175.510 -0.377 0.000 1.186 47 N CA -0.643 52.326 53.050 -0.135 0.000 0.917 47 N CB 1.274 39.683 38.487 -0.130 0.000 1.219 47 N HN 0.021 nan 8.380 nan 0.000 0.525 48 R N 1.066 121.089 120.500 -0.794 0.000 2.758 48 R HA 0.065 4.405 4.340 -0.001 0.000 0.263 48 R C -1.907 174.135 176.300 -0.429 0.000 1.010 48 R CA -0.673 54.796 56.100 -1.052 0.000 1.114 48 R CB -0.260 29.599 30.300 -0.735 0.000 0.985 48 R HN 0.379 nan 8.270 nan 0.000 0.439 49 P HA -0.086 nan 4.420 nan 0.000 0.265 49 P C 0.588 177.674 177.300 -0.356 0.000 1.193 49 P CA 0.330 63.097 63.100 -0.555 0.000 0.765 49 P CB 0.702 31.936 31.700 -0.777 0.000 0.823 50 T N -0.681 113.700 114.554 -0.287 0.000 2.951 50 T HA 0.008 4.358 4.350 -0.001 0.000 0.268 50 T C 0.753 175.342 174.700 -0.184 0.000 1.073 50 T CA 0.809 62.795 62.100 -0.190 0.000 1.134 50 T CB -0.362 68.424 68.868 -0.138 0.000 0.884 50 T HN 0.639 nan 8.240 nan 0.000 0.479 51 S N 0.766 116.321 115.700 -0.242 0.000 2.537 51 S HA 0.657 5.127 4.470 -0.001 0.000 0.271 51 S C -0.927 173.522 174.600 -0.252 0.000 1.148 51 S CA -1.236 56.846 58.200 -0.197 0.000 0.868 51 S CB 1.616 64.730 63.200 -0.145 0.000 1.115 51 S HN 0.756 nan 8.310 nan 0.000 0.461 52 I N -0.722 119.734 120.570 -0.191 0.000 2.892 52 I HA 0.954 5.123 4.170 -0.001 0.000 0.306 52 I C -0.674 175.423 176.117 -0.032 0.000 1.078 52 I CA -0.540 60.663 61.300 -0.161 0.000 1.032 52 I CB 2.028 39.910 38.000 -0.197 0.000 1.229 52 I HN 0.859 nan 8.210 nan 0.000 0.435 53 T N 2.942 117.528 114.554 0.053 0.000 2.775 53 T HA 0.630 4.980 4.350 -0.001 0.000 0.320 53 T C -2.496 172.340 174.700 0.227 0.000 1.597 53 T CA -0.505 61.623 62.100 0.047 0.000 1.022 53 T CB 1.370 70.166 68.868 -0.119 0.000 1.485 53 T HN 0.995 nan 8.240 nan 0.000 0.494 54 W N 1.350 122.558 121.300 -0.154 0.000 3.248 54 W HA 0.672 5.332 4.660 -0.001 0.000 0.311 54 W C -1.373 175.023 176.519 -0.206 0.000 1.258 54 W CA -0.926 56.330 57.345 -0.147 0.000 1.191 54 W CB 0.197 29.578 29.460 -0.131 0.000 1.389 54 W HN 0.473 nan 8.180 nan 0.000 0.561 55 D N 1.378 121.705 120.400 -0.121 0.000 2.488 55 D HA 0.352 4.992 4.640 -0.001 0.000 0.238 55 D C 1.345 177.339 176.300 -0.511 0.000 1.138 55 D CA 2.176 55.994 54.000 -0.304 0.000 0.873 55 D CB 1.017 41.692 40.800 -0.209 0.000 1.183 55 D HN 1.149 nan 8.370 nan 0.000 0.458 56 G N 1.026 109.590 108.800 -0.394 0.000 2.184 56 G HA2 -0.300 3.660 3.960 -0.001 0.000 0.264 56 G HA3 -0.300 3.660 3.960 -0.001 0.000 0.264 56 G C 0.377 175.106 174.900 -0.286 0.000 0.975 56 G CA 0.327 45.264 45.100 -0.271 0.000 0.642 56 G HN 0.572 nan 8.290 nan 0.000 0.536 57 L N 1.396 122.169 121.223 -0.750 0.000 2.640 57 L HA 0.491 4.830 4.340 -0.001 0.000 0.280 57 L C -0.113 176.538 176.870 -0.366 0.000 1.229 57 L CA 0.099 54.328 54.840 -1.017 0.000 0.919 57 L CB 0.691 41.732 42.059 -1.696 0.000 1.168 57 L HN 0.183 nan 8.230 nan 0.000 0.496 58 D N 6.690 127.078 120.400 -0.020 0.000 2.414 58 D HA 0.378 5.018 4.640 -0.001 0.000 0.232 58 D C -2.034 174.350 176.300 0.140 0.000 1.070 58 D CA -2.122 51.929 54.000 0.086 0.000 0.839 58 D CB 1.990 42.892 40.800 0.169 0.000 1.079 58 D HN 0.378 nan 8.370 nan 0.000 0.521 59 P HA 0.042 nan 4.420 nan 0.000 0.225 59 P C 1.152 178.493 177.300 0.069 0.000 1.148 59 P CA 0.566 63.689 63.100 0.039 0.000 0.779 59 P CB 0.383 32.075 31.700 -0.013 0.000 0.780 60 G N -1.156 107.681 108.800 0.061 0.000 2.683 60 G HA2 -0.026 3.933 3.960 -0.001 0.000 0.213 60 G HA3 -0.026 3.933 3.960 -0.001 0.000 0.213 60 G C 0.563 175.484 174.900 0.034 0.000 1.142 60 G CA 0.143 45.267 45.100 0.040 0.000 0.793 60 G HN 0.266 nan 8.290 nan 0.000 0.534 61 K N -0.410 120.026 120.400 0.059 0.000 2.139 61 K HA 0.659 4.978 4.320 -0.001 0.000 0.243 61 K C -0.761 175.770 176.600 -0.115 0.000 0.983 61 K CA -0.636 55.605 56.287 -0.076 0.000 0.890 61 K CB 1.952 34.313 32.500 -0.231 0.000 1.090 61 K HN -0.041 nan 8.250 nan 0.000 0.445 62 L N 2.021 123.082 121.223 -0.269 0.000 2.317 62 L HA 0.483 4.822 4.340 -0.001 0.000 0.281 62 L C -1.028 175.591 176.870 -0.418 0.000 1.024 62 L CA -0.822 53.920 54.840 -0.164 0.000 0.810 62 L CB 0.523 42.546 42.059 -0.059 0.000 1.240 62 L HN 0.494 nan 8.230 nan 0.000 0.427 63 Y N -0.029 120.359 120.300 0.146 0.000 2.576 63 Y HA 0.492 5.042 4.550 -0.001 0.000 0.346 63 Y C 0.180 176.167 175.900 0.144 0.000 1.018 63 Y CA -0.803 57.396 58.100 0.165 0.000 1.050 63 Y CB 2.466 41.049 38.460 0.206 0.000 1.280 63 Y HN 0.371 nan 8.280 nan 0.000 0.474 64 T N 3.341 118.102 114.554 0.346 0.000 2.824 64 T HA 0.552 4.902 4.350 -0.001 0.000 0.280 64 T C -1.578 173.302 174.700 0.301 0.000 0.995 64 T CA -0.468 61.802 62.100 0.283 0.000 1.009 64 T CB 0.847 69.901 68.868 0.309 0.000 0.955 64 T HN 0.385 nan 8.240 nan 0.000 0.452 65 L N 5.049 126.391 121.223 0.199 0.000 2.381 65 L HA 0.809 5.148 4.340 -0.001 0.000 0.274 65 L C -1.357 175.632 176.870 0.199 0.000 0.988 65 L CA -0.526 54.447 54.840 0.222 0.000 0.824 65 L CB 1.524 43.706 42.059 0.205 0.000 1.263 65 L HN 0.454 nan 8.230 nan 0.000 0.410 66 V N 4.914 125.008 119.914 0.300 0.000 2.876 66 V HA 0.590 4.710 4.120 -0.001 0.000 0.312 66 V C -1.097 175.089 176.094 0.153 0.000 1.085 66 V CA -0.710 61.708 62.300 0.197 0.000 0.945 66 V CB 1.894 33.855 31.823 0.230 0.000 1.017 66 V HN 0.689 nan 8.190 nan 0.000 0.428 67 L N 2.926 124.132 121.223 -0.030 0.000 2.343 67 L HA 0.873 5.212 4.340 -0.001 0.000 0.278 67 L C -0.356 176.479 176.870 -0.060 0.000 0.996 67 L CA 0.447 55.055 54.840 -0.385 0.000 0.831 67 L CB 1.643 43.221 42.059 -0.801 0.000 1.232 67 L HN 0.865 nan 8.230 nan 0.000 0.413 68 T N 2.466 117.009 114.554 -0.019 0.000 2.909 68 T HA 0.496 4.846 4.350 -0.001 0.000 0.299 68 T C -1.786 172.952 174.700 0.063 0.000 1.073 68 T CA -0.468 61.717 62.100 0.142 0.000 0.999 68 T CB 1.298 70.302 68.868 0.226 0.000 1.098 68 T HN 0.679 nan 8.240 nan 0.000 0.477 69 D N 3.717 124.207 120.400 0.151 0.000 2.462 69 D HA 0.434 5.074 4.640 -0.001 0.000 0.245 69 D C -1.565 174.749 176.300 0.024 0.000 1.122 69 D CA -2.373 51.586 54.000 -0.070 0.000 0.864 69 D CB 2.033 42.796 40.800 -0.061 0.000 1.098 69 D HN 0.190 nan 8.370 nan 0.000 0.541 70 P HA 0.022 nan 4.420 nan 0.000 0.225 70 P C -0.251 177.009 177.300 -0.068 0.000 1.156 70 P CA 0.436 63.524 63.100 -0.021 0.000 0.787 70 P CB 0.468 32.133 31.700 -0.059 0.000 0.802 71 D N 0.667 120.959 120.400 -0.180 0.000 3.134 71 D HA 0.314 4.954 4.640 -0.001 0.000 0.248 71 D C 0.093 176.173 176.300 -0.368 0.000 1.273 71 D CA 0.030 53.841 54.000 -0.316 0.000 0.904 71 D CB -0.049 40.485 40.800 -0.444 0.000 1.089 71 D HN 0.085 nan 8.370 nan 0.000 0.478 72 A N 1.979 124.754 122.820 -0.075 0.000 2.273 72 A HA 0.460 4.780 4.320 -0.001 0.000 0.315 72 A C -1.748 175.885 177.584 0.082 0.000 1.256 72 A CA -1.265 50.837 52.037 0.108 0.000 0.851 72 A CB 1.584 20.795 19.000 0.351 0.000 1.172 72 A HN -0.042 nan 8.150 nan 0.000 0.508 73 P HA 0.045 nan 4.420 nan 0.000 0.255 73 P C 0.127 177.395 177.300 -0.053 0.000 1.248 73 P CA 0.658 63.820 63.100 0.103 0.000 0.807 73 P CB 0.353 32.135 31.700 0.135 0.000 1.150 74 S N -1.678 113.898 115.700 -0.207 0.000 2.565 74 S HA 0.393 4.863 4.470 -0.001 0.000 0.269 74 S C 0.719 175.149 174.600 -0.283 0.000 1.153 74 S CA -0.842 57.176 58.200 -0.304 0.000 0.835 74 S CB 2.060 65.200 63.200 -0.101 0.000 1.122 74 S HN -0.128 nan 8.310 nan 0.000 0.462 75 R N 1.001 121.340 120.500 -0.268 0.000 2.115 75 R HA 0.106 4.446 4.340 -0.001 0.000 0.226 75 R C 1.746 177.975 176.300 -0.119 0.000 1.100 75 R CA 1.351 57.340 56.100 -0.185 0.000 0.980 75 R CB -0.272 29.940 30.300 -0.147 0.000 0.875 75 R HN 0.727 nan 8.270 nan 0.000 0.445 76 K N -0.432 119.910 120.400 -0.098 0.000 2.057 76 K HA -0.112 4.208 4.320 -0.001 0.000 0.206 76 K C 0.053 176.605 176.600 -0.080 0.000 1.050 76 K CA 1.209 57.453 56.287 -0.072 0.000 0.935 76 K CB 0.067 32.536 32.500 -0.051 0.000 0.715 76 K HN 0.054 nan 8.250 nan 0.000 0.439 77 D N 0.069 120.411 120.400 -0.096 0.000 2.412 77 D HA 0.114 4.754 4.640 -0.001 0.000 0.276 77 D C -2.519 173.697 176.300 -0.140 0.000 1.196 77 D CA -2.271 51.666 54.000 -0.106 0.000 0.905 77 D CB 1.192 41.933 40.800 -0.099 0.000 1.081 77 D HN -0.080 nan 8.370 nan 0.000 0.502 78 P HA 0.077 nan 4.420 nan 0.000 0.220 78 P C 0.651 177.869 177.300 -0.136 0.000 1.778 78 P CA -0.133 62.894 63.100 -0.122 0.000 0.912 78 P CB -0.258 31.388 31.700 -0.090 0.000 1.861 79 K N -0.363 119.883 120.400 -0.258 0.000 2.152 79 K HA -0.162 4.157 4.320 -0.001 0.000 0.206 79 K C 0.256 176.667 176.600 -0.316 0.000 1.048 79 K CA 1.427 57.507 56.287 -0.344 0.000 0.933 79 K CB -0.699 31.496 32.500 -0.508 0.000 0.721 79 K HN 0.161 nan 8.250 nan 0.000 0.447 80 Y N 1.626 121.961 120.300 0.058 0.000 2.683 80 Y HA 0.285 4.835 4.550 -0.001 0.000 0.297 80 Y C 0.010 175.976 175.900 0.111 0.000 1.147 80 Y CA -1.342 56.813 58.100 0.092 0.000 1.274 80 Y CB -0.290 38.256 38.460 0.143 0.000 1.143 80 Y HN -0.008 nan 8.280 nan 0.000 0.527 81 R N 2.277 122.869 120.500 0.153 0.000 2.501 81 R HA -0.017 4.323 4.340 -0.001 0.000 0.319 81 R C -0.590 175.809 176.300 0.165 0.000 0.913 81 R CA 0.656 56.835 56.100 0.133 0.000 1.104 81 R CB 0.160 30.491 30.300 0.052 0.000 0.901 81 R HN 0.398 nan 8.270 nan 0.000 0.407 82 E N 3.377 123.710 120.200 0.222 0.000 2.244 82 E HA 0.147 4.496 4.350 -0.001 0.000 0.266 82 E C -1.521 175.293 176.600 0.357 0.000 0.914 82 E CA -0.799 55.764 56.400 0.271 0.000 0.794 82 E CB 1.373 31.258 29.700 0.309 0.000 1.210 82 E HN 0.563 nan 8.360 nan 0.000 0.414 83 W N 5.106 126.508 121.300 0.170 0.000 2.308 83 W HA 0.128 4.788 4.660 -0.000 0.000 0.311 83 W C -0.255 176.309 176.519 0.074 0.000 1.088 83 W CA -0.522 56.892 57.345 0.114 0.000 1.309 83 W CB 0.543 30.049 29.460 0.076 0.000 1.229 83 W HN 0.524 nan 8.180 nan 0.000 0.427 84 H N 3.469 122.476 119.070 -0.105 0.000 2.548 84 H HA 0.204 4.759 4.556 -0.001 0.000 0.331 84 H C 0.047 175.316 175.328 -0.099 0.000 1.093 84 H CA 0.092 56.014 56.048 -0.211 0.000 1.367 84 H CB 1.000 30.157 29.762 -1.008 0.000 1.455 84 H HN 0.627 nan 8.280 nan 0.000 0.519 85 H N 2.366 121.431 119.070 -0.009 0.000 2.553 85 H HA 0.074 4.629 4.556 -0.001 0.000 0.276 85 H C -0.529 174.811 175.328 0.018 0.000 0.979 85 H CA 0.391 56.452 56.048 0.021 0.000 1.268 85 H CB 0.731 30.462 29.762 -0.051 0.000 1.450 85 H HN 0.391 nan 8.280 nan 0.000 0.527 86 F N 0.890 120.817 119.950 -0.038 0.000 2.650 86 F HA 0.402 4.929 4.527 -0.001 0.000 0.310 86 F C -1.997 173.835 175.800 0.053 0.000 1.112 86 F CA -1.421 56.621 58.000 0.071 0.000 0.986 86 F CB 1.594 40.760 39.000 0.277 0.000 1.285 86 F HN -0.158 nan 8.300 nan 0.000 0.440 87 L N 6.735 127.811 121.223 -0.245 0.000 2.676 87 L HA 0.740 5.080 4.340 -0.001 0.000 0.262 87 L C -2.062 174.609 176.870 -0.331 0.000 0.965 87 L CA -0.264 54.418 54.840 -0.264 0.000 0.920 87 L CB 1.579 43.503 42.059 -0.224 0.000 1.260 87 L HN 0.343 nan 8.230 nan 0.000 0.422 88 V N 4.814 124.528 119.914 -0.334 0.000 2.604 88 V HA 0.843 4.963 4.120 -0.001 0.000 0.305 88 V C -0.287 175.773 176.094 -0.056 0.000 1.043 88 V CA -0.430 61.738 62.300 -0.221 0.000 0.888 88 V CB 2.021 33.673 31.823 -0.285 0.000 0.995 88 V HN 0.635 nan 8.190 nan 0.000 0.429 89 V N 1.064 120.972 119.914 -0.009 0.000 3.001 89 V HA 0.713 4.832 4.120 -0.001 0.000 0.314 89 V C 0.089 176.206 176.094 0.038 0.000 1.099 89 V CA -0.901 61.421 62.300 0.037 0.000 0.989 89 V CB 1.829 33.663 31.823 0.018 0.000 1.040 89 V HN 0.837 nan 8.190 nan 0.000 0.434 90 N N 0.294 119.023 118.700 0.050 0.000 2.747 90 N HA -0.195 4.545 4.740 -0.001 0.000 0.249 90 N C -0.238 175.320 175.510 0.081 0.000 1.107 90 N CA 1.437 54.514 53.050 0.046 0.000 0.707 90 N CB -1.105 37.394 38.487 0.021 0.000 1.054 90 N HN 1.074 nan 8.380 nan 0.000 0.555 91 M N 0.905 120.583 119.600 0.130 0.000 2.227 91 M HA 0.040 4.519 4.480 -0.001 0.000 0.349 91 M C -0.020 176.411 176.300 0.217 0.000 1.443 91 M CA 0.301 55.703 55.300 0.170 0.000 1.110 91 M CB 0.351 33.085 32.600 0.223 0.000 1.773 91 M HN -0.044 nan 8.290 nan 0.000 0.463 92 K N 4.997 125.497 120.400 0.167 0.000 2.312 92 K HA 0.430 4.750 4.320 -0.001 0.000 0.287 92 K C 0.916 177.641 176.600 0.208 0.000 1.062 92 K CA 0.234 56.624 56.287 0.173 0.000 0.934 92 K CB 0.499 33.059 32.500 0.099 0.000 1.027 92 K HN 0.994 nan 8.250 nan 0.000 0.478 93 G N 3.700 112.692 108.800 0.320 0.000 2.660 93 G HA2 -0.428 3.532 3.960 -0.001 0.000 0.321 93 G HA3 -0.428 3.532 3.960 -0.001 0.000 0.321 93 G C 0.349 175.348 174.900 0.164 0.000 1.246 93 G CA 0.718 45.960 45.100 0.237 0.000 1.000 93 G HN 0.837 nan 8.290 nan 0.000 0.550 94 N N 1.378 120.080 118.700 0.004 0.000 2.275 94 N HA 0.042 4.782 4.740 -0.001 0.000 0.236 94 N C 0.119 175.659 175.510 0.050 0.000 1.154 94 N CA 0.444 53.527 53.050 0.054 0.000 0.866 94 N CB -0.330 38.102 38.487 -0.091 0.000 1.093 94 N HN 0.710 nan 8.380 nan 0.000 0.515 95 N N 1.201 119.942 118.700 0.068 0.000 2.448 95 N HA 0.171 4.911 4.740 -0.001 0.000 0.250 95 N C 0.952 176.515 175.510 0.089 0.000 1.136 95 N CA -0.290 52.794 53.050 0.057 0.000 0.953 95 N CB 0.439 38.955 38.487 0.048 0.000 1.251 95 N HN 0.104 nan 8.380 nan 0.000 0.502 96 I N 1.364 121.989 120.570 0.092 0.000 2.163 96 I HA -0.260 3.910 4.170 -0.001 0.000 0.243 96 I C 2.261 178.467 176.117 0.148 0.000 1.085 96 I CA 1.008 62.396 61.300 0.147 0.000 1.347 96 I CB -0.254 37.859 38.000 0.188 0.000 1.044 96 I HN 0.484 nan 8.210 nan 0.000 0.408 97 S N 0.043 115.812 115.700 0.115 0.000 2.603 97 S HA -0.090 4.380 4.470 -0.001 0.000 0.229 97 S C 2.063 176.715 174.600 0.085 0.000 0.972 97 S CA 1.039 59.304 58.200 0.108 0.000 0.935 97 S CB -0.360 62.885 63.200 0.075 0.000 0.769 97 S HN 0.579 nan 8.310 nan 0.000 0.536 98 S N -0.032 115.716 115.700 0.081 0.000 2.461 98 S HA 0.243 4.713 4.470 -0.001 0.000 0.228 98 S C 1.187 175.831 174.600 0.073 0.000 1.005 98 S CA 0.423 58.666 58.200 0.071 0.000 0.942 98 S CB -0.524 62.718 63.200 0.069 0.000 0.776 98 S HN 0.504 nan 8.310 nan 0.000 0.514 99 G N 0.412 109.257 108.800 0.076 0.000 2.510 99 G HA2 0.474 4.433 3.960 -0.001 0.000 0.280 99 G HA3 0.474 4.433 3.960 -0.001 0.000 0.280 99 G C -0.879 174.045 174.900 0.042 0.000 1.386 99 G CA -0.523 44.611 45.100 0.057 0.000 1.047 99 G HN 0.265 nan 8.290 nan 0.000 0.527 100 T N 0.681 115.250 114.554 0.025 0.000 2.727 100 T HA 0.340 4.690 4.350 -0.001 0.000 0.298 100 T C 0.144 174.846 174.700 0.003 0.000 0.942 100 T CA -0.182 61.930 62.100 0.020 0.000 0.997 100 T CB 1.069 69.946 68.868 0.014 0.000 0.917 100 T HN 0.242 nan 8.240 nan 0.000 0.487 101 V N 6.612 126.539 119.914 0.022 0.000 2.397 101 V HA 0.116 4.236 4.120 -0.001 0.000 0.262 101 V C 1.326 177.434 176.094 0.023 0.000 1.047 101 V CA 0.146 62.454 62.300 0.013 0.000 1.003 101 V CB -0.018 31.869 31.823 0.107 0.000 1.037 101 V HN 0.876 nan 8.190 nan 0.000 0.480 102 L N 2.933 124.150 121.223 -0.009 0.000 2.168 102 L HA 0.130 4.469 4.340 -0.001 0.000 0.203 102 L C 0.870 177.759 176.870 0.031 0.000 1.078 102 L CA 0.895 55.744 54.840 0.015 0.000 0.780 102 L CB 0.112 42.178 42.059 0.012 0.000 0.939 102 L HN 0.573 nan 8.230 nan 0.000 0.451 103 S N -0.148 115.562 115.700 0.017 0.000 2.733 103 S HA 0.219 4.689 4.470 -0.001 0.000 0.307 103 S C -0.714 173.979 174.600 0.156 0.000 1.127 103 S CA -0.764 57.458 58.200 0.037 0.000 1.097 103 S CB 1.609 64.797 63.200 -0.021 0.000 1.003 103 S HN 0.052 nan 8.310 nan 0.000 0.477 104 D N 1.388 121.906 120.400 0.196 0.000 2.400 104 D HA 0.027 4.666 4.640 -0.001 0.000 0.238 104 D C -0.380 176.146 176.300 0.377 0.000 1.157 104 D CA -0.000 54.205 54.000 0.342 0.000 0.889 104 D CB 0.361 41.292 40.800 0.219 0.000 1.199 104 D HN 0.494 nan 8.370 nan 0.000 0.436 105 Y N 2.145 122.592 120.300 0.245 0.000 2.465 105 Y HA 0.313 4.862 4.550 -0.001 0.000 0.331 105 Y C -0.650 175.288 175.900 0.064 0.000 1.102 105 Y CA 0.059 58.147 58.100 -0.020 0.000 1.358 105 Y CB 0.440 38.559 38.460 -0.569 0.000 1.213 105 Y HN 0.014 nan 8.280 nan 0.000 0.525 106 V N 7.308 126.962 119.914 -0.434 0.000 2.483 106 V HA 0.474 4.593 4.120 -0.001 0.000 0.297 106 V C 0.616 176.446 176.094 -0.441 0.000 1.027 106 V CA -0.464 61.710 62.300 -0.210 0.000 0.855 106 V CB 1.301 33.139 31.823 0.025 0.000 0.995 106 V HN 1.051 nan 8.190 nan 0.000 0.424 107 G N 2.891 111.550 108.800 -0.235 0.000 2.583 107 G HA2 0.260 4.219 3.960 -0.001 0.000 0.275 107 G HA3 0.260 4.219 3.960 -0.001 0.000 0.275 107 G C 0.188 175.026 174.900 -0.102 0.000 1.342 107 G CA -0.294 44.729 45.100 -0.128 0.000 1.030 107 G HN 0.634 nan 8.290 nan 0.000 0.520 108 S N -0.825 114.723 115.700 -0.254 0.000 2.510 108 S HA 0.457 4.927 4.470 -0.001 0.000 0.279 108 S C 0.694 175.186 174.600 -0.180 0.000 1.284 108 S CA 0.257 58.206 58.200 -0.417 0.000 1.059 108 S CB 0.972 63.734 63.200 -0.729 0.000 0.901 108 S HN 0.967 nan 8.310 nan 0.000 0.491 109 G N 4.849 113.594 108.800 -0.092 0.000 4.876 109 G HA2 0.361 4.320 3.960 -0.001 0.000 0.304 109 G HA3 0.361 4.320 3.960 -0.001 0.000 0.304 109 G C -2.943 171.937 174.900 -0.034 0.000 1.396 109 G CA -1.098 43.925 45.100 -0.129 0.000 0.978 109 G HN 0.434 nan 8.290 nan 0.000 0.565 110 P HA 0.230 nan 4.420 nan 0.000 0.271 110 P C -2.835 174.539 177.300 0.124 0.000 1.216 110 P CA -1.362 61.592 63.100 -0.244 0.000 0.771 110 P CB 1.255 32.627 31.700 -0.547 0.000 0.864 111 P HA 0.135 nan 4.420 nan 0.000 0.271 111 P C 0.011 177.450 177.300 0.232 0.000 1.216 111 P CA -0.230 63.056 63.100 0.310 0.000 0.771 111 P CB 0.357 32.194 31.700 0.228 0.000 0.864 112 K N 2.383 122.856 120.400 0.122 0.000 2.484 112 K HA 0.199 4.519 4.320 -0.001 0.000 0.280 112 K C 1.236 177.772 176.600 -0.107 0.000 1.013 112 K CA 1.069 57.202 56.287 -0.257 0.000 1.029 112 K CB -0.782 31.178 32.500 -0.900 0.000 0.902 112 K HN 0.750 nan 8.250 nan 0.000 0.481 113 G N 2.383 111.141 108.800 -0.070 0.000 2.205 113 G HA2 -0.325 3.634 3.960 -0.001 0.000 0.261 113 G HA3 -0.325 3.634 3.960 -0.001 0.000 0.261 113 G C 0.592 175.520 174.900 0.046 0.000 0.980 113 G CA 0.736 45.822 45.100 -0.023 0.000 0.632 113 G HN 0.829 nan 8.290 nan 0.000 0.533 114 T N -0.693 113.931 114.554 0.116 0.000 3.235 114 T HA 0.532 4.882 4.350 -0.001 0.000 0.251 114 T C 1.819 176.629 174.700 0.185 0.000 1.060 114 T CA 1.138 63.334 62.100 0.160 0.000 0.949 114 T CB 0.169 69.201 68.868 0.274 0.000 1.020 114 T HN 2.337 nan 8.240 nan 0.000 0.564 115 G N 1.725 110.615 108.800 0.151 0.000 2.697 115 G HA2 -0.194 3.765 3.960 -0.001 0.000 0.240 115 G HA3 -0.194 3.765 3.960 -0.001 0.000 0.240 115 G C -0.496 174.539 174.900 0.225 0.000 1.346 115 G CA -0.533 44.652 45.100 0.142 0.000 0.887 115 G HN 0.665 nan 8.290 nan 0.000 0.569 116 L N 1.542 122.868 121.223 0.171 0.000 2.418 116 L HA 0.270 4.610 4.340 -0.001 0.000 0.274 116 L C 1.120 178.127 176.870 0.229 0.000 1.135 116 L CA -0.148 54.801 54.840 0.182 0.000 0.870 116 L CB 0.131 42.255 42.059 0.109 0.000 1.154 116 L HN 0.520 nan 8.230 nan 0.000 0.462 117 H N 3.639 122.723 119.070 0.023 0.000 2.472 117 H HA 0.366 4.921 4.556 -0.001 0.000 0.335 117 H C -0.340 174.815 175.328 -0.289 0.000 1.136 117 H CA -1.093 54.853 56.048 -0.169 0.000 1.264 117 H CB 1.344 30.911 29.762 -0.324 0.000 1.486 117 H HN 0.471 nan 8.280 nan 0.000 0.517 118 R N 2.194 122.525 120.500 -0.282 0.000 2.234 118 R HA 0.138 4.478 4.340 -0.001 0.000 0.324 118 R C -1.122 174.807 176.300 -0.618 0.000 1.054 118 R CA -0.311 55.596 56.100 -0.323 0.000 0.912 118 R CB 0.380 30.538 30.300 -0.236 0.000 1.030 118 R HN 0.481 nan 8.270 nan 0.000 0.455 119 Y N 2.184 122.206 120.300 -0.464 0.000 2.434 119 Y HA 0.242 4.792 4.550 -0.001 0.000 0.341 119 Y C -0.006 175.648 175.900 -0.410 0.000 0.965 119 Y CA -0.840 56.883 58.100 -0.629 0.000 1.205 119 Y CB 1.141 38.861 38.460 -1.233 0.000 1.121 119 Y HN 0.207 nan 8.280 nan 0.000 0.507 120 V N 3.299 123.117 119.914 -0.160 0.000 2.350 120 V HA 0.203 4.322 4.120 -0.001 0.000 0.276 120 V C -0.546 175.580 176.094 0.052 0.000 1.028 120 V CA -1.255 61.045 62.300 0.000 0.000 0.860 120 V CB 0.273 32.103 31.823 0.013 0.000 0.990 120 V HN 0.679 nan 8.190 nan 0.000 0.453 121 W N 5.349 126.782 121.300 0.220 0.000 2.365 121 W HA 0.679 5.339 4.660 -0.001 0.000 0.316 121 W C -0.619 175.999 176.519 0.166 0.000 1.164 121 W CA -0.464 57.012 57.345 0.220 0.000 1.204 121 W CB 1.231 30.819 29.460 0.213 0.000 1.213 121 W HN 0.245 nan 8.180 nan 0.000 0.539 122 L N 4.225 125.674 121.223 0.376 0.000 2.455 122 L HA 0.557 4.896 4.340 -0.001 0.000 0.264 122 L C -0.792 176.088 176.870 0.017 0.000 0.968 122 L CA -1.255 53.657 54.840 0.121 0.000 0.827 122 L CB 1.296 43.438 42.059 0.138 0.000 1.317 122 L HN 0.072 nan 8.230 nan 0.000 0.407 123 V N 3.210 122.945 119.914 -0.297 0.000 2.540 123 V HA 0.554 4.674 4.120 -0.001 0.000 0.302 123 V C -1.259 174.572 176.094 -0.437 0.000 1.035 123 V CA -0.701 61.408 62.300 -0.318 0.000 0.873 123 V CB 1.983 33.378 31.823 -0.714 0.000 0.992 123 V HN 0.552 nan 8.190 nan 0.000 0.428 124 Y N 1.368 121.724 120.300 0.093 0.000 2.361 124 Y HA 0.447 4.997 4.550 -0.001 0.000 0.337 124 Y C 0.210 176.248 175.900 0.231 0.000 0.965 124 Y CA -0.787 57.403 58.100 0.150 0.000 1.091 124 Y CB 1.747 40.296 38.460 0.148 0.000 1.182 124 Y HN 0.645 nan 8.280 nan 0.000 0.450 125 E N 3.733 124.136 120.200 0.338 0.000 2.217 125 E HA 0.133 4.483 4.350 -0.001 0.000 0.279 125 E C -0.682 175.941 176.600 0.039 0.000 1.068 125 E CA -0.236 56.236 56.400 0.120 0.000 0.882 125 E CB 0.620 30.412 29.700 0.152 0.000 1.039 125 E HN 0.655 nan 8.360 nan 0.000 0.418 126 Q N 2.608 122.372 119.800 -0.061 0.000 2.316 126 Q HA 0.103 4.443 4.340 -0.001 0.000 0.215 126 Q C 0.617 176.589 176.000 -0.047 0.000 1.020 126 Q CA -0.281 55.505 55.803 -0.029 0.000 0.970 126 Q CB 0.823 29.538 28.738 -0.039 0.000 1.187 126 Q HN 0.592 nan 8.270 nan 0.000 0.546 127 E N -0.556 119.632 120.200 -0.020 0.000 2.340 127 E HA 0.134 4.483 4.350 -0.001 0.000 0.194 127 E C 0.361 176.946 176.600 -0.024 0.000 0.996 127 E CA 0.393 56.783 56.400 -0.017 0.000 0.869 127 E CB 0.693 30.393 29.700 -0.001 0.000 0.835 127 E HN 0.660 nan 8.360 nan 0.000 0.493 128 G N 1.138 109.922 108.800 -0.026 0.000 2.341 128 G HA2 0.159 4.118 3.960 -0.001 0.000 0.299 128 G HA3 0.159 4.118 3.960 -0.001 0.000 0.299 128 G C -3.005 171.883 174.900 -0.021 0.000 1.274 128 G CA -1.013 44.073 45.100 -0.023 0.000 0.853 128 G HN -0.227 nan 8.290 nan 0.000 0.493 129 P HA 0.396 nan 4.420 nan 0.000 0.268 129 P C -0.329 176.959 177.300 -0.019 0.000 1.204 129 P CA 0.073 63.165 63.100 -0.014 0.000 0.768 129 P CB 0.802 32.498 31.700 -0.006 0.000 0.842 130 L N 2.770 123.970 121.223 -0.038 0.000 2.352 130 L HA 0.525 4.865 4.340 -0.001 0.000 0.269 130 L C 0.761 177.592 176.870 -0.066 0.000 1.034 130 L CA -0.757 54.041 54.840 -0.069 0.000 0.806 130 L CB 1.435 43.395 42.059 -0.165 0.000 1.244 130 L HN 0.296 nan 8.230 nan 0.000 0.447 131 K N 1.283 121.650 120.400 -0.054 0.000 2.579 131 K HA 0.453 4.773 4.320 -0.001 0.000 0.250 131 K C -1.737 174.855 176.600 -0.014 0.000 0.952 131 K CA -0.464 55.807 56.287 -0.025 0.000 0.857 131 K CB 1.255 33.761 32.500 0.009 0.000 1.123 131 K HN 0.579 nan 8.250 nan 0.000 0.433 132 C N 3.120 122.388 119.300 -0.054 0.000 2.355 132 C HA 0.269 4.729 4.460 -0.001 0.000 0.332 132 C C 0.917 175.952 174.990 0.075 0.000 1.255 132 C CA -0.730 58.277 59.018 -0.018 0.000 1.792 132 C CB 0.872 28.536 27.740 -0.126 0.000 2.300 132 C HN 0.931 nan 8.230 nan 0.000 0.515 133 D N 0.245 120.728 120.400 0.138 0.000 2.340 133 D HA 0.010 4.650 4.640 -0.001 0.000 0.217 133 D C 0.157 176.509 176.300 0.087 0.000 1.081 133 D CA 0.057 54.109 54.000 0.087 0.000 0.842 133 D CB -0.088 40.753 40.800 0.069 0.000 0.934 133 D HN 0.510 nan 8.370 nan 0.000 0.511 134 E N 2.673 122.956 120.200 0.138 0.000 2.413 134 E HA 0.172 4.522 4.350 -0.001 0.000 0.263 134 E C -1.914 174.720 176.600 0.056 0.000 1.015 134 E CA -1.183 55.293 56.400 0.126 0.000 0.916 134 E CB 0.156 29.994 29.700 0.229 0.000 0.947 134 E HN 0.240 nan 8.360 nan 0.000 0.440 135 P HA -0.003 nan 4.420 nan 0.000 0.267 135 P C -0.514 176.783 177.300 -0.005 0.000 1.200 135 P CA -0.107 62.968 63.100 -0.042 0.000 0.772 135 P CB 0.536 32.136 31.700 -0.168 0.000 0.855 136 I N 3.560 124.134 120.570 0.006 0.000 2.308 136 I HA 0.183 4.353 4.170 -0.001 0.000 0.293 136 I C 0.706 176.839 176.117 0.027 0.000 1.078 136 I CA -0.510 60.806 61.300 0.025 0.000 1.292 136 I CB -0.542 37.476 38.000 0.030 0.000 1.423 136 I HN 0.211 nan 8.210 nan 0.000 0.493 137 L N 6.250 127.492 121.223 0.032 0.000 2.264 137 L HA 0.340 4.679 4.340 -0.001 0.000 0.289 137 L C 0.955 177.849 176.870 0.039 0.000 1.044 137 L CA -0.401 54.455 54.840 0.026 0.000 0.807 137 L CB 1.219 43.274 42.059 -0.007 0.000 1.192 137 L HN 0.666 nan 8.230 nan 0.000 0.425 138 S N 1.403 117.130 115.700 0.045 0.000 2.655 138 S HA 0.120 4.590 4.470 -0.001 0.000 0.265 138 S C 0.764 175.398 174.600 0.057 0.000 1.240 138 S CA -0.504 57.733 58.200 0.061 0.000 0.986 138 S CB 0.858 64.093 63.200 0.059 0.000 0.985 138 S HN 0.706 nan 8.310 nan 0.000 0.562 139 N N -0.045 118.704 118.700 0.083 0.000 2.443 139 N HA -0.016 4.724 4.740 -0.001 0.000 0.184 139 N C 1.083 176.645 175.510 0.087 0.000 1.037 139 N CA 0.448 53.554 53.050 0.094 0.000 0.896 139 N CB -0.084 38.464 38.487 0.101 0.000 0.959 139 N HN 0.499 nan 8.380 nan 0.000 0.442 140 R N -0.118 120.424 120.500 0.070 0.000 2.480 140 R HA 0.169 4.508 4.340 -0.001 0.000 0.277 140 R C -0.485 175.847 176.300 0.054 0.000 1.008 140 R CA -0.082 56.055 56.100 0.062 0.000 1.090 140 R CB 0.604 30.936 30.300 0.054 0.000 1.234 140 R HN -0.037 nan 8.270 nan 0.000 0.549 141 S N -2.353 113.382 115.700 0.058 0.000 2.586 141 S HA 0.266 4.736 4.470 -0.001 0.000 0.277 141 S C 0.088 174.716 174.600 0.047 0.000 1.131 141 S CA -0.513 57.712 58.200 0.042 0.000 0.848 141 S CB 1.180 64.393 63.200 0.022 0.000 1.091 141 S HN 0.140 nan 8.310 nan 0.000 0.453 142 G N 0.931 109.757 108.800 0.044 0.000 3.189 142 G HA2 0.223 4.183 3.960 -0.001 0.000 0.225 142 G HA3 0.223 4.183 3.960 -0.001 0.000 0.225 142 G C -0.409 174.417 174.900 -0.124 0.000 1.159 142 G CA -0.264 44.873 45.100 0.062 0.000 0.763 142 G HN 0.704 nan 8.290 nan 0.000 0.549 143 D N 1.367 121.698 120.400 -0.115 0.000 2.487 143 D HA 0.113 4.752 4.640 -0.001 0.000 0.243 143 D C 0.727 176.939 176.300 -0.147 0.000 1.154 143 D CA 0.407 54.291 54.000 -0.193 0.000 0.876 143 D CB 0.074 40.798 40.800 -0.128 0.000 1.161 143 D HN 0.363 nan 8.370 nan 0.000 0.478 144 H N 1.082 120.059 119.070 -0.156 0.000 2.992 144 H HA -0.166 4.390 4.556 -0.001 0.000 0.266 144 H C 1.211 176.428 175.328 -0.186 0.000 1.200 144 H CA 0.453 56.429 56.048 -0.119 0.000 1.135 144 H CB -0.450 29.287 29.762 -0.041 0.000 1.282 144 H HN 0.416 nan 8.280 nan 0.000 0.351 145 R N 0.646 120.893 120.500 -0.421 0.000 2.140 145 R HA 0.122 4.462 4.340 -0.001 0.000 0.213 145 R C 1.643 177.544 176.300 -0.666 0.000 1.059 145 R CA 1.035 56.596 56.100 -0.898 0.000 1.000 145 R CB 0.181 29.177 30.300 -2.174 0.000 0.910 145 R HN 0.284 nan 8.270 nan 0.000 0.455 146 G N 0.384 108.891 108.800 -0.489 0.000 2.535 146 G HA2 0.250 4.210 3.960 -0.001 0.000 0.303 146 G HA3 0.250 4.210 3.960 -0.001 0.000 0.303 146 G C -0.315 174.630 174.900 0.076 0.000 1.237 146 G CA -0.424 44.599 45.100 -0.128 0.000 0.986 146 G HN -0.052 nan 8.290 nan 0.000 0.494 147 K N -1.797 118.711 120.400 0.180 0.000 3.071 147 K HA -0.201 4.119 4.320 -0.001 0.000 0.265 147 K C -0.471 176.228 176.600 0.165 0.000 1.060 147 K CA 0.538 56.923 56.287 0.164 0.000 0.767 147 K CB -1.556 31.022 32.500 0.130 0.000 1.241 147 K HN 0.420 nan 8.250 nan 0.000 0.486 148 F N 0.742 120.710 119.950 0.029 0.000 2.432 148 F HA 0.482 5.009 4.527 -0.001 0.000 0.329 148 F C 0.162 175.966 175.800 0.006 0.000 1.076 148 F CA -0.694 57.283 58.000 -0.037 0.000 1.018 148 F CB 0.973 39.876 39.000 -0.160 0.000 1.201 148 F HN -0.198 nan 8.300 nan 0.000 0.489 149 K N 5.473 125.543 120.400 -0.550 0.000 2.616 149 K HA 0.218 4.538 4.320 -0.001 0.000 0.241 149 K C 0.352 176.632 176.600 -0.534 0.000 0.961 149 K CA -0.341 55.742 56.287 -0.340 0.000 0.942 149 K CB 1.356 33.739 32.500 -0.194 0.000 1.153 149 K HN 0.676 nan 8.250 nan 0.000 0.452 150 V N 2.698 122.538 119.914 -0.122 0.000 2.332 150 V HA -0.286 3.834 4.120 -0.001 0.000 0.248 150 V C 1.933 178.046 176.094 0.032 0.000 1.055 150 V CA 2.796 65.142 62.300 0.076 0.000 1.038 150 V CB -0.142 31.903 31.823 0.370 0.000 0.651 150 V HN 0.815 nan 8.190 nan 0.000 0.450 151 A N -0.864 121.983 122.820 0.045 0.000 1.940 151 A HA -0.183 4.137 4.320 -0.001 0.000 0.219 151 A C 2.413 179.970 177.584 -0.044 0.000 1.176 151 A CA 2.385 54.445 52.037 0.039 0.000 0.631 151 A CB -0.678 18.357 19.000 0.058 0.000 0.814 151 A HN 0.623 nan 8.150 nan 0.000 0.446 152 S N -1.291 114.346 115.700 -0.104 0.000 2.395 152 S HA -0.032 4.437 4.470 -0.001 0.000 0.225 152 S C 1.631 176.138 174.600 -0.154 0.000 1.027 152 S CA 1.070 59.187 58.200 -0.139 0.000 0.965 152 S CB -0.465 62.637 63.200 -0.163 0.000 0.812 152 S HN 0.643 nan 8.310 nan 0.000 0.482 153 F N 3.993 123.750 119.950 -0.321 0.000 2.113 153 F HA -0.144 4.383 4.527 -0.001 0.000 0.297 153 F C 2.245 177.976 175.800 -0.115 0.000 1.103 153 F CA 1.659 59.525 58.000 -0.224 0.000 1.248 153 F CB -0.279 38.577 39.000 -0.240 0.000 0.999 153 F HN 0.093 nan 8.300 nan 0.000 0.475 154 R N 0.621 121.128 120.500 0.011 0.000 2.115 154 R HA -0.053 4.287 4.340 -0.001 0.000 0.226 154 R C 1.834 178.029 176.300 -0.175 0.000 1.100 154 R CA 1.682 57.666 56.100 -0.192 0.000 0.980 154 R CB -1.066 28.763 30.300 -0.786 0.000 0.875 154 R HN 0.200 nan 8.270 nan 0.000 0.445 155 K N 0.808 121.115 120.400 -0.155 0.000 2.148 155 K HA -0.112 4.208 4.320 -0.001 0.000 0.204 155 K C 1.976 178.450 176.600 -0.211 0.000 1.050 155 K CA 1.618 57.823 56.287 -0.137 0.000 0.942 155 K CB -0.095 32.342 32.500 -0.105 0.000 0.724 155 K HN 0.352 nan 8.250 nan 0.000 0.446 156 K N 0.351 120.550 120.400 -0.335 0.000 2.057 156 K HA -0.159 4.161 4.320 -0.001 0.000 0.207 156 K C 0.858 177.035 176.600 -0.706 0.000 1.049 156 K CA 1.426 57.390 56.287 -0.538 0.000 0.931 156 K CB -0.066 32.020 32.500 -0.690 0.000 0.714 156 K HN 0.090 nan 8.250 nan 0.000 0.440 157 Y N 1.712 121.804 120.300 -0.347 0.000 2.537 157 Y HA 0.201 4.751 4.550 -0.001 0.000 0.303 157 Y C -0.553 175.251 175.900 -0.161 0.000 1.176 157 Y CA 0.054 57.996 58.100 -0.264 0.000 1.273 157 Y CB -0.033 38.233 38.460 -0.323 0.000 1.110 157 Y HN 0.195 nan 8.280 nan 0.000 0.518 158 E N -0.122 120.030 120.200 -0.081 0.000 2.476 158 E HA -0.231 4.119 4.350 -0.001 0.000 0.251 158 E C -0.765 175.833 176.600 -0.002 0.000 1.130 158 E CA 0.118 56.491 56.400 -0.045 0.000 0.736 158 E CB -1.791 27.886 29.700 -0.037 0.000 1.298 158 E HN 0.464 nan 8.360 nan 0.000 0.400 159 L N -0.024 121.199 121.223 0.000 0.000 2.399 159 L HA 0.518 4.858 4.340 -0.001 0.000 0.266 159 L C 1.478 178.399 176.870 0.084 0.000 1.114 159 L CA -0.185 54.687 54.840 0.053 0.000 0.804 159 L CB 0.759 42.845 42.059 0.045 0.000 1.146 159 L HN 0.128 nan 8.230 nan 0.000 0.451 160 G N 0.552 109.432 108.800 0.134 0.000 2.494 160 G HA2 0.511 4.470 3.960 -0.001 0.000 0.270 160 G HA3 0.511 4.470 3.960 -0.001 0.000 0.270 160 G C -0.160 174.866 174.900 0.209 0.000 1.423 160 G CA -0.257 44.920 45.100 0.128 0.000 1.055 160 G HN 0.820 nan 8.290 nan 0.000 0.536 161 A N 0.169 123.069 122.820 0.133 0.000 2.555 161 A HA 0.438 4.757 4.320 -0.001 0.000 0.233 161 A C -1.922 175.693 177.584 0.053 0.000 1.060 161 A CA -0.395 51.703 52.037 0.102 0.000 0.759 161 A CB -0.528 18.476 19.000 0.008 0.000 0.995 161 A HN 0.422 nan 8.150 nan 0.000 0.506 162 P HA 0.112 nan 4.420 nan 0.000 0.266 162 P C 1.077 178.219 177.300 -0.262 0.000 1.195 162 P CA 0.204 63.042 63.100 -0.435 0.000 0.768 162 P CB 0.353 31.685 31.700 -0.612 0.000 0.838 163 V N 0.487 120.281 119.914 -0.201 0.000 2.591 163 V HA 0.236 4.356 4.120 -0.001 0.000 0.249 163 V C 0.759 176.749 176.094 -0.174 0.000 1.053 163 V CA 1.392 63.651 62.300 -0.068 0.000 1.068 163 V CB -1.255 30.645 31.823 0.128 0.000 0.689 163 V HN 0.608 nan 8.190 nan 0.000 0.462 164 A N -1.218 121.341 122.820 -0.435 0.000 2.549 164 A HA 0.908 5.228 4.320 -0.001 0.000 0.297 164 A C -0.274 177.116 177.584 -0.323 0.000 1.061 164 A CA 0.035 51.824 52.037 -0.414 0.000 0.690 164 A CB 1.528 20.016 19.000 -0.854 0.000 1.287 164 A HN 1.185 nan 8.150 nan 0.000 0.402 165 G N -0.873 107.836 108.800 -0.150 0.000 2.623 165 G HA2 0.771 4.731 3.960 -0.001 0.000 0.290 165 G HA3 0.771 4.731 3.960 -0.001 0.000 0.290 165 G C -0.925 174.122 174.900 0.246 0.000 1.437 165 G CA 0.368 45.496 45.100 0.046 0.000 0.798 165 G HN 1.396 nan 8.290 nan 0.000 0.488 166 T N -2.173 112.640 114.554 0.431 0.000 2.693 166 T HA 0.586 4.936 4.350 -0.001 0.000 0.304 166 T C -1.908 173.050 174.700 0.429 0.000 1.471 166 T CA 0.073 62.436 62.100 0.438 0.000 0.993 166 T CB 1.295 70.367 68.868 0.340 0.000 1.554 166 T HN 1.620 nan 8.240 nan 0.000 0.496 167 C N 2.678 122.181 119.300 0.338 0.000 2.891 167 C HA 0.877 5.337 4.460 -0.001 0.000 0.342 167 C C -1.708 173.461 174.990 0.298 0.000 1.126 167 C CA -0.680 58.470 59.018 0.220 0.000 1.322 167 C CB -0.250 27.505 27.740 0.024 0.000 1.763 167 C HN 0.857 nan 8.230 nan 0.000 0.491 168 Y N 2.774 123.229 120.300 0.259 0.000 2.598 168 Y HA 0.833 5.383 4.550 -0.001 0.000 0.340 168 Y C -0.483 175.549 175.900 0.220 0.000 1.038 168 Y CA -0.964 57.265 58.100 0.215 0.000 1.100 168 Y CB 0.857 39.447 38.460 0.216 0.000 1.281 168 Y HN 0.680 nan 8.280 nan 0.000 0.488 169 Q N 1.232 121.211 119.800 0.298 0.000 2.345 169 Q HA 0.857 5.197 4.340 -0.001 0.000 0.268 169 Q C -1.424 174.771 176.000 0.325 0.000 1.054 169 Q CA -1.368 54.575 55.803 0.232 0.000 0.835 169 Q CB 2.563 31.384 28.738 0.138 0.000 1.339 169 Q HN 0.966 nan 8.270 nan 0.000 0.447 170 A N 1.613 124.640 122.820 0.344 0.000 2.549 170 A HA 0.614 4.934 4.320 -0.001 0.000 0.297 170 A C -1.285 176.398 177.584 0.166 0.000 1.061 170 A CA -0.753 51.409 52.037 0.207 0.000 0.690 170 A CB 1.587 20.634 19.000 0.079 0.000 1.287 170 A HN 0.793 nan 8.150 nan 0.000 0.402 171 E N 0.413 120.671 120.200 0.097 0.000 2.355 171 E HA 0.491 4.840 4.350 -0.001 0.000 0.261 171 E C -0.538 176.120 176.600 0.096 0.000 0.943 171 E CA -0.949 55.513 56.400 0.104 0.000 0.806 171 E CB 0.881 30.665 29.700 0.139 0.000 1.286 171 E HN 0.696 nan 8.360 nan 0.000 0.424 172 W N 2.608 123.882 121.300 -0.044 0.000 2.377 172 W HA -0.001 4.659 4.660 0.000 0.000 0.341 172 W C -0.438 176.052 176.519 -0.048 0.000 1.240 172 W CA 1.230 58.541 57.345 -0.058 0.000 1.311 172 W CB 0.496 29.933 29.460 -0.038 0.000 1.175 172 W HN 0.701 nan 8.180 nan 0.000 0.571 173 D N 2.241 122.123 120.400 -0.864 0.000 2.812 173 D HA 0.080 4.720 4.640 -0.001 0.000 0.318 173 D C 0.150 175.470 176.300 -1.634 0.000 1.234 173 D CA -0.166 53.315 54.000 -0.864 0.000 0.989 173 D CB 0.317 40.904 40.800 -0.356 0.000 1.442 173 D HN 0.377 nan 8.370 nan 0.000 0.537 174 D N -1.405 118.471 120.400 -0.873 0.000 2.349 174 D HA -0.087 4.553 4.640 -0.001 0.000 0.224 174 D C 1.262 177.297 176.300 -0.443 0.000 1.029 174 D CA 0.183 53.783 54.000 -0.667 0.000 0.879 174 D CB -0.587 40.091 40.800 -0.203 0.000 0.906 174 D HN 0.409 nan 8.370 nan 0.000 0.528 175 Y N 1.101 121.092 120.300 -0.515 0.000 2.395 175 Y HA -0.002 4.547 4.550 -0.001 0.000 0.293 175 Y C 1.912 177.527 175.900 -0.474 0.000 1.123 175 Y CA 0.571 58.438 58.100 -0.388 0.000 1.227 175 Y CB 0.026 38.300 38.460 -0.312 0.000 1.012 175 Y HN -0.111 nan 8.280 nan 0.000 0.552 176 V N 1.899 121.330 119.914 -0.804 0.000 2.282 176 V HA -0.290 3.830 4.120 -0.001 0.000 0.249 176 V C -0.304 175.185 176.094 -1.007 0.000 1.057 176 V CA 2.456 64.198 62.300 -0.931 0.000 1.032 176 V CB -1.984 29.279 31.823 -0.932 0.000 0.645 176 V HN 0.306 nan 8.190 nan 0.000 0.447 177 P HA -0.141 nan 4.420 nan 0.000 0.216 177 P C 1.419 178.514 177.300 -0.342 0.000 1.150 177 P CA 1.326 64.225 63.100 -0.335 0.000 0.843 177 P CB -0.072 31.571 31.700 -0.096 0.000 0.787 178 K N -0.937 119.159 120.400 -0.507 0.000 2.116 178 K HA -0.016 4.303 4.320 -0.001 0.000 0.203 178 K C 1.874 178.181 176.600 -0.489 0.000 1.052 178 K CA 0.623 56.650 56.287 -0.434 0.000 0.952 178 K CB -1.571 30.691 32.500 -0.397 0.000 0.729 178 K HN 0.109 nan 8.250 nan 0.000 0.446 179 L N 0.398 121.117 121.223 -0.842 0.000 2.083 179 L HA -0.144 4.196 4.340 -0.001 0.000 0.209 179 L C 1.754 178.546 176.870 -0.129 0.000 1.083 179 L CA 1.777 56.331 54.840 -0.476 0.000 0.752 179 L CB -0.655 41.131 42.059 -0.455 0.000 0.899 179 L HN 0.099 nan 8.230 nan 0.000 0.433 180 Y N 0.033 120.221 120.300 -0.187 0.000 2.293 180 Y HA -0.145 4.404 4.550 -0.001 0.000 0.291 180 Y C 2.672 178.534 175.900 -0.064 0.000 1.137 180 Y CA 0.954 58.997 58.100 -0.095 0.000 1.202 180 Y CB -0.902 37.521 38.460 -0.062 0.000 0.990 180 Y HN 0.400 nan 8.280 nan 0.000 0.537 181 E N 0.256 120.495 120.200 0.065 0.000 2.038 181 E HA -0.303 4.047 4.350 -0.001 0.000 0.195 181 E C 2.277 178.898 176.600 0.035 0.000 1.000 181 E CA 1.395 57.815 56.400 0.034 0.000 0.803 181 E CB -0.120 29.575 29.700 -0.008 0.000 0.750 181 E HN 0.536 nan 8.360 nan 0.000 0.448 182 Q N 0.268 120.081 119.800 0.021 0.000 2.135 182 Q HA -0.188 4.151 4.340 -0.001 0.000 0.204 182 Q C 2.179 178.215 176.000 0.061 0.000 0.981 182 Q CA 1.272 57.099 55.803 0.040 0.000 0.856 182 Q CB -0.058 28.706 28.738 0.043 0.000 0.902 182 Q HN 0.352 nan 8.270 nan 0.000 0.425 183 L N 0.125 121.397 121.223 0.083 0.000 2.478 183 L HA -0.025 4.315 4.340 -0.001 0.000 0.223 183 L C 1.795 178.701 176.870 0.060 0.000 1.140 183 L CA 0.327 55.222 54.840 0.092 0.000 0.842 183 L CB 0.131 42.268 42.059 0.130 0.000 0.953 183 L HN 0.073 nan 8.230 nan 0.000 0.452 184 S N -0.508 115.221 115.700 0.050 0.000 2.593 184 S HA 0.226 4.696 4.470 -0.001 0.000 0.217 184 S C 1.416 176.032 174.600 0.027 0.000 0.966 184 S CA 0.415 58.633 58.200 0.029 0.000 0.914 184 S CB 0.206 63.423 63.200 0.028 0.000 0.776 184 S HN 0.641 nan 8.310 nan 0.000 0.523 185 G N 2.275 111.095 108.800 0.034 0.000 2.629 185 G HA2 -0.291 3.668 3.960 -0.001 0.000 0.313 185 G HA3 -0.291 3.668 3.960 -0.001 0.000 0.313 185 G C 0.450 175.365 174.900 0.026 0.000 1.217 185 G CA 0.689 45.808 45.100 0.031 0.000 0.994 185 G HN 1.129 nan 8.290 nan 0.000 0.549 186 K N 0.000 120.413 120.400 0.022 0.000 2.780 186 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 186 K CA 0.000 56.298 56.287 0.018 0.000 0.838 186 K CB 0.000 nan 32.500 nan 0.000 1.064 186 K HN 0.000 nan 8.250 nan 0.000 0.543