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 1cke_1_A DATA FIRST_RESID 3 DATA SEQUENCE AIAPVITIDG PSGAGKGTLC KAMAEALQWH LLDSGAIYRV LALAALHHHV DATA SEQUENCE DVASEDALVP LASHLDVRFV STNGNLEVIL EGEDVSGEIR TQEVANAASQ DATA SEQUENCE VAAFPRVREA LLRRQRAFRE LPGLIADGRD MGTVVFPDAP VKIFLDASSE DATA SEQUENCE ERAHRRMLQL QVKGFSVNFE RLLAEIKXXX XXXXXXXXXX LVPAADALVL DATA SEQUENCE DSTTLSIEQV IEKALQYARQ KLALA 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 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.593 177.584 0.015 0.000 1.274 3 A CA 0.000 52.059 52.037 0.038 0.000 0.836 3 A CB 0.000 19.018 19.000 0.030 0.000 0.831 4 I N -2.841 117.726 120.570 -0.006 0.000 5.138 4 I HA -0.072 4.097 4.170 -0.001 0.000 0.236 4 I C 0.999 177.086 176.117 -0.051 0.000 0.715 4 I CA 0.707 61.995 61.300 -0.021 0.000 1.664 4 I CB -1.815 36.173 38.000 -0.019 0.000 2.919 4 I HN 1.661 nan 8.210 nan 0.000 0.914 5 A N 5.427 128.203 122.820 -0.073 0.000 2.488 5 A HA 0.514 4.834 4.320 -0.001 0.000 0.249 5 A C -2.068 175.414 177.584 -0.169 0.000 1.083 5 A CA -0.503 51.448 52.037 -0.144 0.000 0.768 5 A CB -0.573 18.334 19.000 -0.155 0.000 1.017 5 A HN 0.189 nan 8.150 nan 0.000 0.496 6 P HA 0.289 nan 4.420 nan 0.000 0.271 6 P C -0.782 176.415 177.300 -0.172 0.000 1.216 6 P CA 0.034 63.044 63.100 -0.150 0.000 0.776 6 P CB 0.998 32.663 31.700 -0.059 0.000 0.881 7 V N 4.778 124.651 119.914 -0.069 0.000 2.656 7 V HA 0.403 4.523 4.120 -0.001 0.000 0.307 7 V C 0.392 176.512 176.094 0.044 0.000 1.051 7 V CA -0.662 61.577 62.300 -0.103 0.000 0.893 7 V CB 1.926 33.502 31.823 -0.411 0.000 0.999 7 V HN 0.406 nan 8.190 nan 0.000 0.426 8 I N 4.078 124.719 120.570 0.118 0.000 2.362 8 I HA 0.436 4.605 4.170 -0.001 0.000 0.289 8 I C 0.367 176.513 176.117 0.049 0.000 0.994 8 I CA -0.222 61.140 61.300 0.104 0.000 1.158 8 I CB 2.114 40.178 38.000 0.105 0.000 1.315 8 I HN 0.754 nan 8.210 nan 0.000 0.451 9 T N 4.522 119.113 114.554 0.061 0.000 2.867 9 T HA 0.748 5.097 4.350 -0.001 0.000 0.282 9 T C -0.455 174.281 174.700 0.061 0.000 1.000 9 T CA -0.604 61.540 62.100 0.072 0.000 1.042 9 T CB 1.613 70.559 68.868 0.128 0.000 0.973 9 T HN 0.341 nan 8.240 nan 0.000 0.465 10 I N 2.675 123.263 120.570 0.031 0.000 2.468 10 I HA 0.369 4.538 4.170 -0.001 0.000 0.284 10 I C -0.784 175.305 176.117 -0.047 0.000 1.038 10 I CA -0.696 60.595 61.300 -0.015 0.000 1.083 10 I CB 1.576 39.553 38.000 -0.039 0.000 1.223 10 I HN 0.652 nan 8.210 nan 0.000 0.443 11 D N 4.436 124.788 120.400 -0.081 0.000 2.350 11 D HA 0.842 5.482 4.640 -0.001 0.000 0.238 11 D C -0.061 175.922 176.300 -0.529 0.000 0.989 11 D CA -0.139 53.776 54.000 -0.142 0.000 0.921 11 D CB 2.712 43.553 40.800 0.067 0.000 1.297 11 D HN 0.719 nan 8.370 nan 0.000 0.490 12 G N 0.519 109.015 108.800 -0.506 0.000 2.328 12 G HA2 0.250 4.209 3.960 -0.001 0.000 0.299 12 G HA3 0.250 4.209 3.960 -0.001 0.000 0.299 12 G C -3.176 171.552 174.900 -0.287 0.000 1.435 12 G CA -0.868 43.781 45.100 -0.752 0.000 0.865 12 G HN 0.236 nan 8.290 nan 0.000 0.601 13 P HA 0.339 nan 4.420 nan 0.000 0.275 13 P C 0.237 177.495 177.300 -0.071 0.000 1.266 13 P CA -0.067 62.994 63.100 -0.065 0.000 0.793 13 P CB 0.818 32.512 31.700 -0.010 0.000 1.074 14 S N -0.554 115.122 115.700 -0.041 0.000 2.537 14 S HA 0.349 4.818 4.470 -0.001 0.000 0.286 14 S C 1.427 176.011 174.600 -0.027 0.000 1.299 14 S CA 1.064 59.243 58.200 -0.035 0.000 1.067 14 S CB -0.744 62.440 63.200 -0.027 0.000 0.864 14 S HN 0.927 nan 8.310 nan 0.000 0.494 15 G N 1.908 110.694 108.800 -0.024 0.000 2.143 15 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.249 15 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.249 15 G C 0.685 175.581 174.900 -0.007 0.000 0.981 15 G CA 0.279 45.375 45.100 -0.007 0.000 0.665 15 G HN 1.018 nan 8.290 nan 0.000 0.528 16 A N -0.466 122.333 122.820 -0.035 0.000 2.169 16 A HA 0.571 4.890 4.320 -0.001 0.000 0.212 16 A C 2.497 180.056 177.584 -0.041 0.000 1.153 16 A CA 1.937 53.947 52.037 -0.046 0.000 0.756 16 A CB -0.270 18.670 19.000 -0.099 0.000 0.813 16 A HN 2.443 nan 8.150 nan 0.000 0.471 17 G N -0.569 108.209 108.800 -0.036 0.000 2.148 17 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.203 17 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.203 17 G C 0.847 175.719 174.900 -0.046 0.000 0.993 17 G CA 0.521 45.604 45.100 -0.029 0.000 0.661 17 G HN 0.475 nan 8.290 nan 0.000 0.518 18 K N 0.262 120.622 120.400 -0.068 0.000 2.063 18 K HA -0.044 4.275 4.320 -0.001 0.000 0.208 18 K C 2.762 179.326 176.600 -0.060 0.000 1.048 18 K CA 1.455 57.695 56.287 -0.077 0.000 0.928 18 K CB -0.352 32.089 32.500 -0.099 0.000 0.713 18 K HN 0.417 nan 8.250 nan 0.000 0.442 19 G N 0.938 109.708 108.800 -0.051 0.000 2.446 19 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.217 19 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.217 19 G C 1.526 176.408 174.900 -0.030 0.000 1.168 19 G CA 1.451 46.525 45.100 -0.043 0.000 0.771 19 G HN 0.218 nan 8.290 nan 0.000 0.551 20 T N 1.021 115.561 114.554 -0.023 0.000 2.684 20 T HA -0.073 4.277 4.350 -0.001 0.000 0.267 20 T C 2.237 176.924 174.700 -0.023 0.000 1.036 20 T CA 0.971 63.062 62.100 -0.016 0.000 1.148 20 T CB -0.245 68.618 68.868 -0.009 0.000 0.863 20 T HN 0.113 nan 8.240 nan 0.000 0.436 21 L N 0.417 121.621 121.223 -0.031 0.000 1.994 21 L HA -0.145 4.194 4.340 -0.001 0.000 0.208 21 L C 2.923 179.770 176.870 -0.038 0.000 1.071 21 L CA 1.632 56.450 54.840 -0.036 0.000 0.745 21 L CB -0.630 41.403 42.059 -0.042 0.000 0.892 21 L HN 0.454 nan 8.230 nan 0.000 0.431 22 C N 0.401 119.677 119.300 -0.040 0.000 2.413 22 C HA -0.208 4.251 4.460 -0.001 0.000 0.276 22 C C 2.785 177.760 174.990 -0.026 0.000 1.248 22 C CA 1.224 60.219 59.018 -0.038 0.000 1.742 22 C CB -0.679 27.030 27.740 -0.051 0.000 2.017 22 C HN 0.429 nan 8.230 nan 0.000 0.481 23 K N 0.469 120.858 120.400 -0.020 0.000 2.057 23 K HA -0.044 4.275 4.320 -0.001 0.000 0.206 23 K C 2.362 178.955 176.600 -0.011 0.000 1.050 23 K CA 1.499 57.784 56.287 -0.004 0.000 0.935 23 K CB -0.356 32.147 32.500 0.005 0.000 0.715 23 K HN 0.567 nan 8.250 nan 0.000 0.439 24 A N 1.245 124.052 122.820 -0.022 0.000 1.902 24 A HA -0.180 4.139 4.320 -0.001 0.000 0.217 24 A C 2.120 179.671 177.584 -0.055 0.000 1.181 24 A CA 1.588 53.605 52.037 -0.032 0.000 0.623 24 A CB -0.452 18.529 19.000 -0.032 0.000 0.818 24 A HN 0.191 nan 8.150 nan 0.000 0.443 25 M N -0.759 118.800 119.600 -0.068 0.000 2.156 25 M HA -0.078 4.402 4.480 -0.001 0.000 0.264 25 M C 2.509 178.727 176.300 -0.135 0.000 1.067 25 M CA 1.297 56.526 55.300 -0.119 0.000 1.131 25 M CB -0.354 32.172 32.600 -0.123 0.000 1.368 25 M HN 0.463 nan 8.290 nan 0.000 0.416 26 A N 0.241 123.026 122.820 -0.059 0.000 1.969 26 A HA -0.144 4.175 4.320 -0.001 0.000 0.218 26 A C 1.940 179.516 177.584 -0.012 0.000 1.169 26 A CA 1.490 53.523 52.037 -0.006 0.000 0.635 26 A CB -0.526 18.511 19.000 0.061 0.000 0.810 26 A HN 0.509 nan 8.150 nan 0.000 0.445 27 E N -0.309 119.879 120.200 -0.020 0.000 2.072 27 E HA -0.031 4.319 4.350 -0.001 0.000 0.190 27 E C 2.393 178.968 176.600 -0.041 0.000 0.982 27 E CA 0.749 57.141 56.400 -0.013 0.000 0.803 27 E CB -0.259 29.438 29.700 -0.005 0.000 0.755 27 E HN 0.588 nan 8.360 nan 0.000 0.453 28 A N 1.405 124.180 122.820 -0.074 0.000 1.883 28 A HA -0.162 4.157 4.320 -0.001 0.000 0.217 28 A C 2.132 179.634 177.584 -0.137 0.000 1.186 28 A CA 1.263 53.242 52.037 -0.096 0.000 0.624 28 A CB -0.571 18.360 19.000 -0.115 0.000 0.822 28 A HN 0.144 nan 8.150 nan 0.000 0.444 29 L N -2.106 118.978 121.223 -0.232 0.000 2.529 29 L HA 0.056 4.395 4.340 -0.001 0.000 0.223 29 L C 0.332 177.126 176.870 -0.126 0.000 1.113 29 L CA 0.322 54.952 54.840 -0.349 0.000 0.861 29 L CB -0.387 41.092 42.059 -0.966 0.000 1.012 29 L HN 0.475 nan 8.230 nan 0.000 0.461 30 Q N -1.074 118.709 119.800 -0.028 0.000 2.463 30 Q HA -0.206 4.134 4.340 -0.001 0.000 0.299 30 Q C -0.903 175.238 176.000 0.235 0.000 1.353 30 Q CA 0.520 56.371 55.803 0.081 0.000 0.828 30 Q CB -1.499 27.277 28.738 0.064 0.000 1.157 30 Q HN 0.381 nan 8.270 nan 0.000 0.436 31 W N -0.395 120.850 121.300 -0.091 0.000 2.594 31 W HA 0.482 5.142 4.660 -0.001 0.000 0.365 31 W C 1.055 177.506 176.519 -0.113 0.000 1.196 31 W CA -1.087 56.169 57.345 -0.148 0.000 1.258 31 W CB 0.204 29.625 29.460 -0.066 0.000 1.405 31 W HN 0.192 nan 8.180 nan 0.000 0.640 32 H N 0.443 119.671 119.070 0.263 0.000 2.679 32 H HA 0.383 4.938 4.556 -0.001 0.000 0.369 32 H C -0.504 174.957 175.328 0.223 0.000 1.178 32 H CA -0.398 55.778 56.048 0.213 0.000 1.419 32 H CB 0.776 30.645 29.762 0.179 0.000 1.458 32 H HN 0.071 nan 8.280 nan 0.000 0.605 33 L N 2.373 123.815 121.223 0.365 0.000 2.386 33 L HA 0.425 4.764 4.340 -0.001 0.000 0.271 33 L C -1.764 175.178 176.870 0.120 0.000 0.993 33 L CA -0.523 54.442 54.840 0.208 0.000 0.819 33 L CB 1.549 43.716 42.059 0.181 0.000 1.294 33 L HN 0.565 nan 8.230 nan 0.000 0.414 34 L N 4.304 125.454 121.223 -0.123 0.000 2.409 34 L HA 0.516 4.855 4.340 -0.001 0.000 0.272 34 L C -1.686 174.837 176.870 -0.578 0.000 0.980 34 L CA -0.401 54.162 54.840 -0.462 0.000 0.826 34 L CB 1.851 43.625 42.059 -0.475 0.000 1.268 34 L HN 0.676 nan 8.230 nan 0.000 0.407 35 D N 2.519 122.269 120.400 -1.083 0.000 2.460 35 D HA 0.150 4.789 4.640 -0.001 0.000 0.232 35 D C 1.069 177.070 176.300 -0.498 0.000 1.079 35 D CA -0.144 53.418 54.000 -0.731 0.000 0.864 35 D CB 1.692 41.980 40.800 -0.853 0.000 1.048 35 D HN 0.630 nan 8.370 nan 0.000 0.523 36 S N 1.718 117.266 115.700 -0.254 0.000 2.423 36 S HA -0.073 4.396 4.470 -0.001 0.000 0.231 36 S C 2.001 176.595 174.600 -0.010 0.000 1.014 36 S CA 0.863 58.996 58.200 -0.111 0.000 0.965 36 S CB -0.167 63.011 63.200 -0.036 0.000 0.785 36 S HN 0.432 nan 8.310 nan 0.000 0.495 37 G N 1.420 110.197 108.800 -0.039 0.000 2.408 37 G HA2 0.104 4.063 3.960 -0.001 0.000 0.217 37 G HA3 0.104 4.063 3.960 -0.001 0.000 0.217 37 G C 1.604 176.541 174.900 0.062 0.000 1.150 37 G CA 0.638 45.749 45.100 0.019 0.000 0.776 37 G HN 0.768 nan 8.290 nan 0.000 0.542 38 A N 0.344 123.180 122.820 0.026 0.000 2.014 38 A HA 0.151 4.471 4.320 -0.001 0.000 0.218 38 A C 2.250 179.952 177.584 0.197 0.000 1.163 38 A CA 1.043 53.155 52.037 0.126 0.000 0.652 38 A CB -0.278 18.838 19.000 0.194 0.000 0.808 38 A HN 0.287 nan 8.150 nan 0.000 0.449 39 I N -0.976 119.696 120.570 0.170 0.000 2.145 39 I HA -0.297 3.872 4.170 -0.001 0.000 0.244 39 I C 2.168 178.309 176.117 0.040 0.000 1.075 39 I CA 1.656 63.030 61.300 0.123 0.000 1.332 39 I CB -0.530 37.468 38.000 -0.005 0.000 1.033 39 I HN 0.486 nan 8.210 nan 0.000 0.410 40 Y N -0.097 120.240 120.300 0.063 0.000 2.314 40 Y HA -0.137 4.412 4.550 -0.002 0.000 0.293 40 Y C 2.651 178.577 175.900 0.042 0.000 1.129 40 Y CA 1.279 59.408 58.100 0.049 0.000 1.201 40 Y CB -0.341 38.139 38.460 0.032 0.000 0.999 40 Y HN 0.088 nan 8.280 nan 0.000 0.541 41 R N -0.797 119.818 120.500 0.192 0.000 2.092 41 R HA -0.103 4.236 4.340 -0.001 0.000 0.231 41 R C 2.133 178.471 176.300 0.064 0.000 1.119 41 R CA 1.309 57.474 56.100 0.109 0.000 0.970 41 R CB -0.529 29.826 30.300 0.093 0.000 0.864 41 R HN 0.163 nan 8.270 nan 0.000 0.440 42 V N 1.543 121.502 119.914 0.076 0.000 2.358 42 V HA -0.235 3.884 4.120 -0.001 0.000 0.246 42 V C 2.303 178.400 176.094 0.004 0.000 1.047 42 V CA 1.530 63.848 62.300 0.030 0.000 1.035 42 V CB -0.476 31.380 31.823 0.055 0.000 0.658 42 V HN 0.356 nan 8.190 nan 0.000 0.452 43 L N 0.188 121.425 121.223 0.024 0.000 2.012 43 L HA -0.225 4.114 4.340 -0.001 0.000 0.210 43 L C 2.610 179.494 176.870 0.024 0.000 1.073 43 L CA 2.246 57.098 54.840 0.021 0.000 0.748 43 L CB -0.653 41.411 42.059 0.008 0.000 0.891 43 L HN 0.388 nan 8.230 nan 0.000 0.431 44 A N -0.376 122.470 122.820 0.042 0.000 1.940 44 A HA -0.263 4.056 4.320 -0.001 0.000 0.219 44 A C 2.113 179.669 177.584 -0.047 0.000 1.176 44 A CA 1.844 53.898 52.037 0.028 0.000 0.631 44 A CB -0.708 18.321 19.000 0.049 0.000 0.814 44 A HN 0.465 nan 8.150 nan 0.000 0.446 45 L N -0.470 120.691 121.223 -0.104 0.000 2.056 45 L HA 0.008 4.347 4.340 -0.001 0.000 0.207 45 L C 2.723 179.356 176.870 -0.396 0.000 1.078 45 L CA 1.985 56.658 54.840 -0.278 0.000 0.749 45 L CB -0.748 41.123 42.059 -0.312 0.000 0.901 45 L HN 0.341 nan 8.230 nan 0.000 0.433 46 A N -0.465 122.227 122.820 -0.213 0.000 1.908 46 A HA -0.161 4.158 4.320 -0.001 0.000 0.218 46 A C 2.460 180.033 177.584 -0.019 0.000 1.181 46 A CA 1.921 53.894 52.037 -0.106 0.000 0.627 46 A CB -1.197 17.836 19.000 0.054 0.000 0.818 46 A HN 0.551 nan 8.150 nan 0.000 0.445 47 A N -0.229 122.594 122.820 0.005 0.000 1.883 47 A HA -0.095 4.225 4.320 -0.001 0.000 0.217 47 A C 2.200 179.770 177.584 -0.023 0.000 1.186 47 A CA 1.603 53.663 52.037 0.038 0.000 0.624 47 A CB -0.680 18.345 19.000 0.042 0.000 0.822 47 A HN 0.484 nan 8.150 nan 0.000 0.444 48 L N -1.566 119.607 121.223 -0.083 0.000 2.012 48 L HA -0.243 4.096 4.340 -0.001 0.000 0.210 48 L C 2.596 179.366 176.870 -0.168 0.000 1.073 48 L CA 1.826 56.594 54.840 -0.119 0.000 0.748 48 L CB -0.805 41.199 42.059 -0.091 0.000 0.891 48 L HN 0.557 nan 8.230 nan 0.000 0.431 49 H N -1.672 117.247 119.070 -0.252 0.000 2.387 49 H HA -0.156 4.399 4.556 -0.002 0.000 0.299 49 H C 1.674 176.771 175.328 -0.385 0.000 1.090 49 H CA 1.297 57.139 56.048 -0.344 0.000 1.332 49 H CB 0.142 29.665 29.762 -0.397 0.000 1.386 49 H HN 0.476 nan 8.280 nan 0.000 0.516 50 H N -1.440 117.642 119.070 0.021 0.000 2.551 50 H HA 0.043 4.599 4.556 -0.001 0.000 0.271 50 H C -0.179 175.210 175.328 0.102 0.000 0.984 50 H CA 0.063 56.148 56.048 0.062 0.000 1.164 50 H CB 0.503 30.303 29.762 0.064 0.000 1.437 50 H HN 0.386 nan 8.280 nan 0.000 0.550 51 H N -1.616 117.539 119.070 0.142 0.000 2.886 51 H HA -0.123 4.432 4.556 -0.001 0.000 0.294 51 H C -0.781 174.599 175.328 0.086 0.000 1.246 51 H CA 0.309 56.413 56.048 0.095 0.000 1.142 51 H CB -1.957 27.850 29.762 0.074 0.000 1.358 51 H HN 0.059 nan 8.280 nan 0.000 0.406 52 V N 0.798 120.789 119.914 0.128 0.000 2.498 52 V HA 0.076 4.195 4.120 -0.001 0.000 0.279 52 V C 0.929 177.069 176.094 0.077 0.000 1.048 52 V CA -0.390 61.968 62.300 0.098 0.000 0.967 52 V CB 1.433 33.306 31.823 0.085 0.000 0.988 52 V HN 0.344 nan 8.190 nan 0.000 0.473 53 D N 3.856 124.297 120.400 0.068 0.000 2.382 53 D HA 0.038 4.677 4.640 -0.001 0.000 0.259 53 D C 0.944 177.285 176.300 0.069 0.000 1.224 53 D CA 0.182 54.221 54.000 0.065 0.000 0.894 53 D CB 1.558 42.391 40.800 0.055 0.000 1.127 53 D HN 0.242 nan 8.370 nan 0.000 0.487 54 V N 4.025 123.992 119.914 0.089 0.000 2.688 54 V HA -0.215 3.905 4.120 -0.001 0.000 0.256 54 V C 1.998 178.225 176.094 0.222 0.000 1.084 54 V CA 2.184 64.560 62.300 0.128 0.000 1.103 54 V CB -0.512 31.372 31.823 0.101 0.000 0.688 54 V HN 0.728 nan 8.190 nan 0.000 0.480 55 A N -1.434 121.501 122.820 0.191 0.000 2.308 55 A HA 0.199 4.518 4.320 -0.001 0.000 0.217 55 A C 1.379 179.056 177.584 0.156 0.000 1.216 55 A CA 0.570 52.783 52.037 0.292 0.000 0.864 55 A CB 0.084 19.200 19.000 0.193 0.000 0.902 55 A HN 0.374 nan 8.150 nan 0.000 0.499 56 S N 0.199 115.888 115.700 -0.018 0.000 2.415 56 S HA 0.218 4.687 4.470 -0.001 0.000 0.313 56 S C 0.832 175.195 174.600 -0.395 0.000 1.067 56 S CA -0.331 57.770 58.200 -0.164 0.000 1.099 56 S CB 0.541 63.700 63.200 -0.069 0.000 0.991 56 S HN 0.528 nan 8.310 nan 0.000 0.491 57 E N 3.394 123.129 120.200 -0.774 0.000 2.118 57 E HA -0.196 4.154 4.350 -0.001 0.000 0.195 57 E C 0.615 177.019 176.600 -0.327 0.000 0.992 57 E CA 1.620 57.538 56.400 -0.804 0.000 0.804 57 E CB 0.047 29.232 29.700 -0.859 0.000 0.741 57 E HN 0.714 nan 8.360 nan 0.000 0.458 58 D N -0.007 120.260 120.400 -0.222 0.000 2.144 58 D HA -0.133 4.507 4.640 -0.001 0.000 0.199 58 D C 1.707 177.958 176.300 -0.081 0.000 0.984 58 D CA 1.323 55.254 54.000 -0.116 0.000 0.834 58 D CB -0.205 40.546 40.800 -0.082 0.000 0.955 58 D HN 0.313 nan 8.370 nan 0.000 0.465 59 A N 0.180 122.951 122.820 -0.082 0.000 1.970 59 A HA 0.017 4.336 4.320 -0.001 0.000 0.216 59 A C 2.287 179.854 177.584 -0.028 0.000 1.170 59 A CA 0.438 52.450 52.037 -0.041 0.000 0.645 59 A CB -0.449 18.537 19.000 -0.024 0.000 0.816 59 A HN 0.173 nan 8.150 nan 0.000 0.447 60 L N -0.651 120.539 121.223 -0.055 0.000 2.240 60 L HA -0.085 4.254 4.340 -0.001 0.000 0.211 60 L C 2.402 179.267 176.870 -0.009 0.000 1.106 60 L CA 0.434 55.261 54.840 -0.020 0.000 0.793 60 L CB -0.391 41.654 42.059 -0.024 0.000 0.927 60 L HN 0.211 nan 8.230 nan 0.000 0.446 61 V N 0.698 120.594 119.914 -0.030 0.000 2.255 61 V HA -0.183 3.936 4.120 -0.001 0.000 0.247 61 V C -0.174 175.927 176.094 0.012 0.000 1.051 61 V CA 2.132 64.423 62.300 -0.015 0.000 1.018 61 V CB -1.555 30.252 31.823 -0.027 0.000 0.641 61 V HN 0.353 nan 8.190 nan 0.000 0.445 62 P HA -0.112 nan 4.420 nan 0.000 0.217 62 P C 1.891 179.309 177.300 0.195 0.000 1.150 62 P CA 1.046 64.234 63.100 0.147 0.000 0.832 62 P CB -0.064 31.701 31.700 0.108 0.000 0.787 63 L N 0.058 121.336 121.223 0.092 0.000 2.017 63 L HA -0.121 4.218 4.340 -0.001 0.000 0.208 63 L C 2.321 179.231 176.870 0.066 0.000 1.073 63 L CA 2.206 57.095 54.840 0.081 0.000 0.745 63 L CB -1.550 40.544 42.059 0.058 0.000 0.894 63 L HN -0.102 nan 8.230 nan 0.000 0.432 64 A N -0.893 121.943 122.820 0.027 0.000 1.877 64 A HA -0.240 4.080 4.320 -0.001 0.000 0.216 64 A C 2.489 180.043 177.584 -0.049 0.000 1.186 64 A CA 2.261 54.291 52.037 -0.011 0.000 0.620 64 A CB -1.274 17.711 19.000 -0.025 0.000 0.822 64 A HN 0.668 nan 8.150 nan 0.000 0.443 65 S N -0.665 114.975 115.700 -0.100 0.000 2.442 65 S HA -0.184 4.285 4.470 -0.001 0.000 0.236 65 S C 1.270 175.619 174.600 -0.418 0.000 1.007 65 S CA 1.534 59.578 58.200 -0.258 0.000 0.965 65 S CB -0.663 62.342 63.200 -0.325 0.000 0.773 65 S HN 0.724 nan 8.310 nan 0.000 0.504 66 H N 0.149 119.203 119.070 -0.026 0.000 2.542 66 H HA 0.463 5.018 4.556 -0.001 0.000 0.283 66 H C 0.115 175.426 175.328 -0.028 0.000 1.059 66 H CA -0.563 55.465 56.048 -0.034 0.000 1.162 66 H CB 0.048 29.787 29.762 -0.039 0.000 1.539 66 H HN 0.261 nan 8.280 nan 0.000 0.543 67 L N 2.146 123.392 121.223 0.040 0.000 2.628 67 L HA -0.088 4.251 4.340 -0.001 0.000 0.274 67 L C 0.033 176.914 176.870 0.018 0.000 1.209 67 L CA 0.463 55.328 54.840 0.043 0.000 0.930 67 L CB 0.240 42.325 42.059 0.043 0.000 1.183 67 L HN 0.327 nan 8.230 nan 0.000 0.492 68 D N 4.825 125.240 120.400 0.024 0.000 2.500 68 D HA 0.367 5.006 4.640 -0.001 0.000 0.219 68 D C -0.800 175.487 176.300 -0.023 0.000 1.137 68 D CA -0.203 53.792 54.000 -0.008 0.000 0.946 68 D CB 0.411 41.217 40.800 0.010 0.000 1.022 68 D HN 0.132 nan 8.370 nan 0.000 0.518 69 V N 2.439 122.330 119.914 -0.038 0.000 2.962 69 V HA 0.730 4.849 4.120 -0.001 0.000 0.313 69 V C -0.223 175.814 176.094 -0.094 0.000 1.099 69 V CA -1.236 61.007 62.300 -0.095 0.000 0.971 69 V CB 2.054 33.815 31.823 -0.105 0.000 1.028 69 V HN 0.486 nan 8.190 nan 0.000 0.430 70 R N 1.351 121.712 120.500 -0.232 0.000 2.668 70 R HA 0.732 5.071 4.340 -0.001 0.000 0.272 70 R C -2.273 173.821 176.300 -0.342 0.000 1.019 70 R CA -0.641 55.392 56.100 -0.112 0.000 0.894 70 R CB 1.917 32.227 30.300 0.018 0.000 1.228 70 R HN 0.484 nan 8.270 nan 0.000 0.460 71 F N 1.370 121.429 119.950 0.182 0.000 2.426 71 F HA 0.505 5.031 4.527 -0.002 0.000 0.348 71 F C -0.310 175.559 175.800 0.115 0.000 1.124 71 F CA -0.927 57.142 58.000 0.116 0.000 1.008 71 F CB 2.396 41.441 39.000 0.076 0.000 1.139 71 F HN 0.148 nan 8.300 nan 0.000 0.452 72 V N 1.903 121.955 119.914 0.230 0.000 2.540 72 V HA 0.517 4.636 4.120 -0.001 0.000 0.302 72 V C -0.471 175.706 176.094 0.137 0.000 1.035 72 V CA -0.768 61.631 62.300 0.164 0.000 0.873 72 V CB 1.813 33.702 31.823 0.111 0.000 0.992 72 V HN 0.740 nan 8.190 nan 0.000 0.428 73 S N 2.940 118.709 115.700 0.114 0.000 2.456 73 S HA 0.662 5.131 4.470 -0.001 0.000 0.316 73 S C -0.340 174.296 174.600 0.060 0.000 1.089 73 S CA -0.263 57.986 58.200 0.082 0.000 1.101 73 S CB 0.959 64.201 63.200 0.070 0.000 0.995 73 S HN 0.818 nan 8.310 nan 0.000 0.468 74 T N 5.548 120.132 114.554 0.049 0.000 2.847 74 T HA 0.400 4.749 4.350 -0.001 0.000 0.291 74 T C -0.178 174.539 174.700 0.028 0.000 0.998 74 T CA -0.603 61.520 62.100 0.037 0.000 0.967 74 T CB 0.647 69.537 68.868 0.036 0.000 0.954 74 T HN 0.771 nan 8.240 nan 0.000 0.441 75 N N 2.154 120.866 118.700 0.021 0.000 2.725 75 N HA -0.226 4.513 4.740 -0.001 0.000 0.249 75 N C 1.085 176.605 175.510 0.016 0.000 1.103 75 N CA 1.638 54.697 53.050 0.016 0.000 0.707 75 N CB -1.233 37.263 38.487 0.015 0.000 1.043 75 N HN 1.306 nan 8.380 nan 0.000 0.553 76 G N -1.300 107.511 108.800 0.019 0.000 2.159 76 G HA2 -0.308 3.651 3.960 -0.001 0.000 0.256 76 G HA3 -0.308 3.651 3.960 -0.001 0.000 0.256 76 G C -0.209 174.706 174.900 0.025 0.000 0.977 76 G CA 0.242 45.352 45.100 0.018 0.000 0.652 76 G HN 0.464 nan 8.290 nan 0.000 0.531 77 N N 0.498 119.216 118.700 0.032 0.000 2.424 77 N HA 0.431 5.170 4.740 -0.001 0.000 0.271 77 N C -0.382 175.160 175.510 0.054 0.000 0.985 77 N CA -0.478 52.594 53.050 0.038 0.000 0.921 77 N CB 1.840 40.347 38.487 0.034 0.000 1.149 77 N HN 0.220 nan 8.380 nan 0.000 0.492 78 L N 2.199 123.461 121.223 0.065 0.000 2.281 78 L HA 0.298 4.637 4.340 -0.001 0.000 0.285 78 L C 0.028 176.961 176.870 0.106 0.000 1.074 78 L CA -0.069 54.830 54.840 0.099 0.000 0.817 78 L CB 0.419 42.541 42.059 0.107 0.000 1.168 78 L HN 0.427 nan 8.230 nan 0.000 0.434 79 E N 4.133 124.400 120.200 0.111 0.000 2.166 79 E HA 0.343 4.692 4.350 -0.001 0.000 0.275 79 E C -0.999 175.655 176.600 0.089 0.000 0.941 79 E CA -0.725 55.725 56.400 0.083 0.000 0.784 79 E CB 2.673 32.408 29.700 0.059 0.000 1.115 79 E HN 0.345 nan 8.360 nan 0.000 0.399 80 V N 4.785 124.731 119.914 0.053 0.000 2.293 80 V HA 0.217 4.336 4.120 -0.001 0.000 0.275 80 V C -0.434 175.609 176.094 -0.085 0.000 1.021 80 V CA -0.612 61.662 62.300 -0.043 0.000 0.815 80 V CB 0.236 32.085 31.823 0.043 0.000 1.025 80 V HN 0.542 nan 8.190 nan 0.000 0.448 81 I N 6.252 126.740 120.570 -0.137 0.000 2.291 81 I HA 0.305 4.475 4.170 -0.001 0.000 0.292 81 I C -0.267 175.792 176.117 -0.096 0.000 1.064 81 I CA -0.048 61.203 61.300 -0.082 0.000 1.269 81 I CB 1.141 39.110 38.000 -0.051 0.000 1.418 81 I HN 0.422 nan 8.210 nan 0.000 0.485 82 L N 6.870 128.064 121.223 -0.048 0.000 2.265 82 L HA 0.434 4.773 4.340 -0.001 0.000 0.289 82 L C 0.451 177.331 176.870 0.017 0.000 1.033 82 L CA -0.019 54.806 54.840 -0.024 0.000 0.814 82 L CB 0.124 42.175 42.059 -0.014 0.000 1.203 82 L HN 0.688 nan 8.230 nan 0.000 0.423 83 E N 4.283 124.495 120.200 0.021 0.000 2.269 83 E HA -0.262 4.087 4.350 -0.001 0.000 0.223 83 E C 1.076 177.691 176.600 0.025 0.000 1.244 83 E CA 0.702 57.125 56.400 0.040 0.000 0.713 83 E CB -1.448 28.305 29.700 0.088 0.000 1.178 83 E HN 1.253 nan 8.360 nan 0.000 0.370 84 G N -0.767 108.037 108.800 0.007 0.000 2.234 84 G HA2 -0.333 3.627 3.960 -0.001 0.000 0.260 84 G HA3 -0.333 3.627 3.960 -0.001 0.000 0.260 84 G C 0.007 174.912 174.900 0.007 0.000 0.987 84 G CA 0.662 45.765 45.100 0.005 0.000 0.625 84 G HN 0.289 nan 8.290 nan 0.000 0.532 85 E N 0.958 121.165 120.200 0.012 0.000 2.191 85 E HA 0.475 4.824 4.350 -0.001 0.000 0.274 85 E C -0.759 175.850 176.600 0.015 0.000 0.948 85 E CA -0.854 55.555 56.400 0.014 0.000 0.802 85 E CB 1.664 31.375 29.700 0.018 0.000 1.137 85 E HN 0.257 nan 8.360 nan 0.000 0.397 86 D N 1.134 121.543 120.400 0.015 0.000 2.383 86 D HA 0.079 4.719 4.640 -0.001 0.000 0.252 86 D C 0.368 176.685 176.300 0.028 0.000 1.166 86 D CA -0.276 53.734 54.000 0.017 0.000 0.879 86 D CB 0.773 41.585 40.800 0.021 0.000 1.164 86 D HN 0.210 nan 8.370 nan 0.000 0.462 87 V N 1.200 121.131 119.914 0.027 0.000 3.078 87 V HA 0.166 4.285 4.120 -0.001 0.000 0.344 87 V C 1.337 177.454 176.094 0.039 0.000 1.409 87 V CA 0.376 62.700 62.300 0.039 0.000 1.146 87 V CB -0.426 31.419 31.823 0.038 0.000 1.126 87 V HN 0.485 nan 8.190 nan 0.000 0.513 88 S N 1.140 116.866 115.700 0.043 0.000 2.383 88 S HA -0.084 4.386 4.470 -0.001 0.000 0.229 88 S C 1.949 176.578 174.600 0.049 0.000 1.030 88 S CA 1.772 60.006 58.200 0.055 0.000 1.002 88 S CB -0.815 62.422 63.200 0.061 0.000 0.829 88 S HN 0.892 nan 8.310 nan 0.000 0.467 89 G N 1.533 110.358 108.800 0.042 0.000 2.414 89 G HA2 -0.111 3.848 3.960 -0.001 0.000 0.215 89 G HA3 -0.111 3.848 3.960 -0.001 0.000 0.215 89 G C 1.344 176.268 174.900 0.039 0.000 1.188 89 G CA 0.615 45.738 45.100 0.038 0.000 0.783 89 G HN 0.570 nan 8.290 nan 0.000 0.537 90 E N -0.232 119.993 120.200 0.041 0.000 2.147 90 E HA -0.164 4.186 4.350 -0.001 0.000 0.199 90 E C 2.338 178.954 176.600 0.028 0.000 1.005 90 E CA 0.806 57.228 56.400 0.038 0.000 0.810 90 E CB -0.148 29.579 29.700 0.045 0.000 0.736 90 E HN 0.398 nan 8.360 nan 0.000 0.460 91 I N 0.623 121.211 120.570 0.031 0.000 2.830 91 I HA -0.178 3.992 4.170 -0.001 0.000 0.263 91 I C 1.914 178.056 176.117 0.042 0.000 1.230 91 I CA 0.896 62.218 61.300 0.036 0.000 1.480 91 I CB 0.038 38.070 38.000 0.054 0.000 1.095 91 I HN -0.057 nan 8.210 nan 0.000 0.455 92 R N 0.038 120.564 120.500 0.043 0.000 2.310 92 R HA 0.105 4.444 4.340 -0.001 0.000 0.202 92 R C 0.803 177.130 176.300 0.046 0.000 0.933 92 R CA 0.340 56.467 56.100 0.045 0.000 1.054 92 R CB -0.716 29.612 30.300 0.047 0.000 0.985 92 R HN 0.410 nan 8.270 nan 0.000 0.489 93 T N -2.091 112.487 114.554 0.041 0.000 2.868 93 T HA 0.030 4.379 4.350 -0.001 0.000 0.292 93 T C 1.113 175.834 174.700 0.035 0.000 1.028 93 T CA -0.519 61.607 62.100 0.043 0.000 1.059 93 T CB 1.678 70.569 68.868 0.039 0.000 0.991 93 T HN -0.123 nan 8.240 nan 0.000 0.531 94 Q N 0.153 119.975 119.800 0.035 0.000 2.172 94 Q HA -0.055 4.285 4.340 -0.001 0.000 0.200 94 Q C 2.154 178.162 176.000 0.014 0.000 0.964 94 Q CA 1.697 57.511 55.803 0.018 0.000 0.855 94 Q CB -0.375 28.370 28.738 0.012 0.000 0.918 94 Q HN 0.921 nan 8.270 nan 0.000 0.444 95 E N -1.008 119.203 120.200 0.019 0.000 2.077 95 E HA -0.142 4.208 4.350 -0.001 0.000 0.193 95 E C 1.696 178.303 176.600 0.013 0.000 0.989 95 E CA 1.441 57.851 56.400 0.016 0.000 0.800 95 E CB 0.126 29.838 29.700 0.020 0.000 0.746 95 E HN 0.263 nan 8.360 nan 0.000 0.452 96 V N 1.106 121.028 119.914 0.014 0.000 2.427 96 V HA -0.197 3.923 4.120 -0.001 0.000 0.248 96 V C 2.418 178.524 176.094 0.019 0.000 1.051 96 V CA 1.559 63.865 62.300 0.010 0.000 1.048 96 V CB -0.520 31.305 31.823 0.004 0.000 0.666 96 V HN 0.396 nan 8.190 nan 0.000 0.456 97 A N 0.363 123.193 122.820 0.017 0.000 1.972 97 A HA -0.207 4.112 4.320 -0.001 0.000 0.219 97 A C 2.044 179.629 177.584 0.003 0.000 1.169 97 A CA 1.954 53.998 52.037 0.012 0.000 0.635 97 A CB -0.550 18.453 19.000 0.005 0.000 0.810 97 A HN 0.586 nan 8.150 nan 0.000 0.446 98 N N 0.389 119.089 118.700 0.002 0.000 2.171 98 N HA -0.025 4.714 4.740 -0.001 0.000 0.184 98 N C 1.854 177.366 175.510 0.004 0.000 1.021 98 N CA 1.495 54.542 53.050 -0.004 0.000 0.854 98 N CB -0.579 37.906 38.487 -0.003 0.000 0.994 98 N HN 0.436 nan 8.380 nan 0.000 0.426 99 A N 0.856 123.686 122.820 0.016 0.000 1.969 99 A HA 0.084 4.403 4.320 -0.001 0.000 0.218 99 A C 2.296 179.910 177.584 0.049 0.000 1.169 99 A CA 1.685 53.740 52.037 0.031 0.000 0.635 99 A CB -0.701 18.316 19.000 0.029 0.000 0.810 99 A HN 0.292 nan 8.150 nan 0.000 0.445 100 A N -0.342 122.508 122.820 0.050 0.000 1.933 100 A HA -0.065 4.254 4.320 -0.001 0.000 0.218 100 A C 2.400 180.002 177.584 0.031 0.000 1.175 100 A CA 2.028 54.114 52.037 0.082 0.000 0.628 100 A CB -0.733 18.317 19.000 0.082 0.000 0.814 100 A HN 0.461 nan 8.150 nan 0.000 0.444 101 S N -0.352 115.338 115.700 -0.016 0.000 2.383 101 S HA -0.166 4.303 4.470 -0.001 0.000 0.227 101 S C 2.063 176.622 174.600 -0.068 0.000 1.026 101 S CA 1.353 59.514 58.200 -0.066 0.000 0.981 101 S CB -0.268 62.892 63.200 -0.066 0.000 0.818 101 S HN 0.705 nan 8.310 nan 0.000 0.472 102 Q N 0.439 120.221 119.800 -0.031 0.000 2.046 102 Q HA -0.039 4.301 4.340 -0.001 0.000 0.200 102 Q C 2.312 178.310 176.000 -0.003 0.000 0.975 102 Q CA 1.204 56.981 55.803 -0.044 0.000 0.836 102 Q CB -0.368 28.381 28.738 0.019 0.000 0.896 102 Q HN 0.316 nan 8.270 nan 0.000 0.428 103 V N 0.936 120.924 119.914 0.122 0.000 2.332 103 V HA -0.270 3.849 4.120 -0.001 0.000 0.248 103 V C 2.108 178.369 176.094 0.279 0.000 1.055 103 V CA 1.869 64.327 62.300 0.263 0.000 1.038 103 V CB -0.693 31.271 31.823 0.235 0.000 0.651 103 V HN 0.410 nan 8.190 nan 0.000 0.450 104 A N -0.627 122.278 122.820 0.142 0.000 2.168 104 A HA 0.094 4.413 4.320 -0.001 0.000 0.215 104 A C 2.284 179.843 177.584 -0.041 0.000 1.152 104 A CA 1.396 53.451 52.037 0.029 0.000 0.716 104 A CB -0.457 18.328 19.000 -0.360 0.000 0.794 104 A HN 0.569 nan 8.150 nan 0.000 0.465 105 A N -0.729 122.001 122.820 -0.150 0.000 2.015 105 A HA 0.227 4.546 4.320 -0.001 0.000 0.219 105 A C 0.418 177.868 177.584 -0.225 0.000 1.163 105 A CA 0.284 52.151 52.037 -0.284 0.000 0.646 105 A CB -0.407 18.290 19.000 -0.505 0.000 0.806 105 A HN 0.355 nan 8.150 nan 0.000 0.448 106 F N -0.042 119.931 119.950 0.039 0.000 2.424 106 F HA 0.334 4.860 4.527 -0.001 0.000 0.356 106 F C -1.356 174.473 175.800 0.048 0.000 1.110 106 F CA -2.235 55.790 58.000 0.040 0.000 1.161 106 F CB 0.678 39.705 39.000 0.045 0.000 1.115 106 F HN 0.007 nan 8.300 nan 0.000 0.507 107 P HA -0.174 nan 4.420 nan 0.000 0.215 107 P C 1.404 178.774 177.300 0.117 0.000 1.157 107 P CA 1.786 64.967 63.100 0.134 0.000 0.868 107 P CB 0.160 31.919 31.700 0.099 0.000 0.788 108 R N -0.679 119.885 120.500 0.107 0.000 2.115 108 R HA -0.026 4.313 4.340 -0.001 0.000 0.230 108 R C 2.137 178.473 176.300 0.059 0.000 1.111 108 R CA 0.868 57.001 56.100 0.056 0.000 0.976 108 R CB -0.941 29.369 30.300 0.017 0.000 0.870 108 R HN 0.114 nan 8.270 nan 0.000 0.445 109 V N 0.935 120.913 119.914 0.108 0.000 2.379 109 V HA -0.203 3.916 4.120 -0.001 0.000 0.245 109 V C 2.216 178.380 176.094 0.116 0.000 1.044 109 V CA 1.618 63.984 62.300 0.110 0.000 1.036 109 V CB -0.422 31.521 31.823 0.199 0.000 0.664 109 V HN 0.287 nan 8.190 nan 0.000 0.453 110 R N 0.012 120.617 120.500 0.175 0.000 2.096 110 R HA -0.190 4.149 4.340 -0.001 0.000 0.235 110 R C 2.341 178.691 176.300 0.084 0.000 1.127 110 R CA 1.619 57.831 56.100 0.187 0.000 0.968 110 R CB -0.291 30.134 30.300 0.208 0.000 0.861 110 R HN 0.659 nan 8.270 nan 0.000 0.440 111 E N 0.960 121.195 120.200 0.058 0.000 2.106 111 E HA -0.142 4.207 4.350 -0.001 0.000 0.192 111 E C 1.918 178.515 176.600 -0.005 0.000 0.984 111 E CA 0.975 57.388 56.400 0.021 0.000 0.806 111 E CB 0.019 29.731 29.700 0.020 0.000 0.750 111 E HN 0.324 nan 8.360 nan 0.000 0.458 112 A N 1.023 123.839 122.820 -0.007 0.000 1.902 112 A HA -0.137 4.183 4.320 -0.001 0.000 0.217 112 A C 2.080 179.634 177.584 -0.050 0.000 1.181 112 A CA 0.936 52.953 52.037 -0.034 0.000 0.623 112 A CB -0.488 18.493 19.000 -0.032 0.000 0.818 112 A HN 0.334 nan 8.150 nan 0.000 0.443 113 L N -0.413 120.773 121.223 -0.062 0.000 2.201 113 L HA -0.026 4.313 4.340 -0.001 0.000 0.212 113 L C 2.260 179.087 176.870 -0.071 0.000 1.105 113 L CA 1.111 55.886 54.840 -0.109 0.000 0.775 113 L CB -0.726 41.163 42.059 -0.284 0.000 0.913 113 L HN 0.480 nan 8.230 nan 0.000 0.440 114 L N -0.877 120.316 121.223 -0.049 0.000 2.017 114 L HA -0.252 4.087 4.340 -0.001 0.000 0.208 114 L C 2.689 179.517 176.870 -0.070 0.000 1.073 114 L CA 1.362 56.165 54.840 -0.061 0.000 0.745 114 L CB -0.170 41.861 42.059 -0.046 0.000 0.894 114 L HN 0.278 nan 8.230 nan 0.000 0.432 115 R N -0.674 119.795 120.500 -0.051 0.000 2.081 115 R HA -0.211 4.128 4.340 -0.001 0.000 0.235 115 R C 2.319 178.609 176.300 -0.018 0.000 1.131 115 R CA 1.402 57.476 56.100 -0.044 0.000 0.960 115 R CB -0.368 29.902 30.300 -0.049 0.000 0.856 115 R HN 0.200 nan 8.270 nan 0.000 0.436 116 R N 1.486 121.980 120.500 -0.010 0.000 2.096 116 R HA -0.134 4.205 4.340 -0.001 0.000 0.235 116 R C 1.952 178.382 176.300 0.216 0.000 1.127 116 R CA 1.756 57.883 56.100 0.044 0.000 0.968 116 R CB -0.216 30.100 30.300 0.026 0.000 0.861 116 R HN 0.316 nan 8.270 nan 0.000 0.440 117 Q N -0.588 119.320 119.800 0.180 0.000 2.123 117 Q HA -0.057 4.282 4.340 -0.001 0.000 0.199 117 Q C 2.139 178.322 176.000 0.306 0.000 0.966 117 Q CA 1.451 57.410 55.803 0.260 0.000 0.845 117 Q CB -0.052 28.690 28.738 0.007 0.000 0.907 117 Q HN 0.311 nan 8.270 nan 0.000 0.439 118 R N 0.381 120.918 120.500 0.062 0.000 2.152 118 R HA -0.045 4.294 4.340 -0.001 0.000 0.232 118 R C 2.029 178.490 176.300 0.267 0.000 1.117 118 R CA 0.949 57.098 56.100 0.083 0.000 0.981 118 R CB -0.230 30.021 30.300 -0.081 0.000 0.870 118 R HN 0.155 nan 8.270 nan 0.000 0.451 119 A N 0.011 122.941 122.820 0.183 0.000 2.216 119 A HA -0.083 4.237 4.320 -0.001 0.000 0.214 119 A C 1.355 178.966 177.584 0.044 0.000 1.160 119 A CA 0.792 52.873 52.037 0.074 0.000 0.725 119 A CB -0.420 18.555 19.000 -0.042 0.000 0.784 119 A HN 0.207 nan 8.150 nan 0.000 0.472 120 F N -0.318 119.692 119.950 0.100 0.000 2.615 120 F HA 0.118 4.644 4.527 -0.001 0.000 0.297 120 F C 1.467 177.273 175.800 0.009 0.000 1.124 120 F CA 0.352 58.384 58.000 0.053 0.000 1.451 120 F CB 0.118 39.197 39.000 0.132 0.000 1.103 120 F HN 0.044 nan 8.300 nan 0.000 0.569 121 R N 2.259 122.902 120.500 0.239 0.000 2.387 121 R HA 0.113 4.452 4.340 -0.001 0.000 0.321 121 R C -0.599 175.710 176.300 0.015 0.000 1.174 121 R CA 0.555 56.706 56.100 0.084 0.000 1.002 121 R CB -0.296 30.077 30.300 0.122 0.000 1.028 121 R HN 0.329 nan 8.270 nan 0.000 0.482 122 E N 2.408 122.598 120.200 -0.016 0.000 2.445 122 E HA 0.359 4.708 4.350 -0.001 0.000 0.273 122 E C -0.712 175.890 176.600 0.003 0.000 0.961 122 E CA -0.933 55.450 56.400 -0.028 0.000 0.807 122 E CB 1.556 31.195 29.700 -0.102 0.000 1.362 122 E HN 0.319 nan 8.360 nan 0.000 0.453 123 L N 2.397 123.616 121.223 -0.006 0.000 2.418 123 L HA 0.258 4.597 4.340 -0.001 0.000 0.265 123 L C -1.378 175.459 176.870 -0.055 0.000 1.143 123 L CA -1.334 53.447 54.840 -0.098 0.000 0.809 123 L CB 0.438 42.445 42.059 -0.086 0.000 1.124 123 L HN 0.470 nan 8.230 nan 0.000 0.456 124 P HA 0.101 nan 4.420 nan 0.000 0.241 124 P C 0.357 177.057 177.300 -1.000 0.000 1.191 124 P CA 0.486 63.300 63.100 -0.477 0.000 0.771 124 P CB 0.786 32.272 31.700 -0.357 0.000 0.929 125 G N -0.733 107.442 108.800 -1.041 0.000 2.315 125 G HA2 0.406 4.365 3.960 -0.001 0.000 0.294 125 G HA3 0.406 4.365 3.960 -0.001 0.000 0.294 125 G C -2.714 171.911 174.900 -0.458 0.000 1.300 125 G CA -0.572 43.730 45.100 -1.331 0.000 0.843 125 G HN 0.162 nan 8.290 nan 0.000 0.527 126 L N 0.344 121.497 121.223 -0.116 0.000 2.482 126 L HA 0.613 4.953 4.340 -0.001 0.000 0.263 126 L C -1.179 175.849 176.870 0.263 0.000 0.957 126 L CA -0.952 53.990 54.840 0.170 0.000 0.836 126 L CB 1.754 43.816 42.059 0.005 0.000 1.324 126 L HN 0.511 nan 8.230 nan 0.000 0.406 127 I N 3.914 124.628 120.570 0.240 0.000 2.321 127 I HA 0.497 4.666 4.170 -0.001 0.000 0.291 127 I C 0.367 176.503 176.117 0.033 0.000 0.998 127 I CA -0.424 60.950 61.300 0.125 0.000 1.227 127 I CB 1.301 39.354 38.000 0.088 0.000 1.368 127 I HN 0.633 nan 8.210 nan 0.000 0.466 128 A N 6.733 129.551 122.820 -0.003 0.000 2.319 128 A HA 0.592 4.911 4.320 -0.001 0.000 0.310 128 A C -0.531 177.047 177.584 -0.010 0.000 1.152 128 A CA -0.652 51.378 52.037 -0.012 0.000 0.783 128 A CB 1.028 20.061 19.000 0.056 0.000 1.184 128 A HN 0.768 nan 8.150 nan 0.000 0.474 129 D N 2.240 122.601 120.400 -0.065 0.000 2.350 129 D HA 0.719 5.358 4.640 -0.001 0.000 0.245 129 D C 0.107 176.368 176.300 -0.064 0.000 1.036 129 D CA 0.124 54.086 54.000 -0.064 0.000 0.848 129 D CB 2.163 42.913 40.800 -0.083 0.000 1.307 129 D HN 0.810 nan 8.370 nan 0.000 0.469 130 G N 1.979 110.754 108.800 -0.040 0.000 2.435 130 G HA2 0.103 4.062 3.960 -0.001 0.000 0.228 130 G HA3 0.103 4.062 3.960 -0.001 0.000 0.228 130 G C 0.056 174.945 174.900 -0.019 0.000 1.198 130 G CA -0.526 44.558 45.100 -0.027 0.000 0.948 130 G HN 0.434 nan 8.290 nan 0.000 0.487 131 R N -0.288 120.219 120.500 0.012 0.000 2.257 131 R HA 0.220 4.559 4.340 -0.001 0.000 0.195 131 R C 0.048 176.394 176.300 0.075 0.000 0.921 131 R CA 1.018 57.138 56.100 0.033 0.000 1.069 131 R CB 0.558 30.873 30.300 0.026 0.000 1.115 131 R HN 0.496 nan 8.270 nan 0.000 0.571 132 D N -0.749 119.691 120.400 0.066 0.000 2.819 132 D HA 0.064 4.704 4.640 -0.001 0.000 0.326 132 D C 1.037 177.383 176.300 0.077 0.000 1.408 132 D CA -0.143 53.901 54.000 0.074 0.000 0.811 132 D CB 0.383 41.213 40.800 0.051 0.000 1.148 132 D HN -0.158 nan 8.370 nan 0.000 0.457 133 M N 0.435 120.097 119.600 0.104 0.000 2.099 133 M HA 0.137 4.616 4.480 -0.001 0.000 0.262 133 M C 2.044 178.468 176.300 0.206 0.000 1.067 133 M CA 1.635 57.033 55.300 0.165 0.000 1.124 133 M CB -1.178 31.529 32.600 0.178 0.000 1.353 133 M HN 0.339 nan 8.290 nan 0.000 0.410 134 G N -0.876 108.026 108.800 0.171 0.000 2.880 134 G HA2 -0.013 3.946 3.960 -0.001 0.000 0.209 134 G HA3 -0.013 3.946 3.960 -0.001 0.000 0.209 134 G C 1.419 176.397 174.900 0.129 0.000 1.157 134 G CA 1.070 46.270 45.100 0.168 0.000 0.779 134 G HN 0.552 nan 8.290 nan 0.000 0.539 135 T N -3.054 111.562 114.554 0.103 0.000 3.018 135 T HA 0.206 4.555 4.350 -0.001 0.000 0.246 135 T C 1.886 176.614 174.700 0.047 0.000 1.026 135 T CA 0.770 62.912 62.100 0.070 0.000 1.081 135 T CB 0.508 69.411 68.868 0.058 0.000 0.970 135 T HN -0.052 nan 8.240 nan 0.000 0.475 136 V N 0.577 120.512 119.914 0.035 0.000 2.948 136 V HA 0.171 4.290 4.120 -0.001 0.000 0.234 136 V C 2.597 178.655 176.094 -0.060 0.000 1.205 136 V CA 0.352 62.651 62.300 -0.002 0.000 1.234 136 V CB 0.452 32.273 31.823 -0.002 0.000 1.020 136 V HN 0.271 nan 8.190 nan 0.000 0.491 137 V N -0.802 119.045 119.914 -0.111 0.000 2.379 137 V HA 0.009 4.128 4.120 -0.001 0.000 0.245 137 V C 0.745 176.525 176.094 -0.524 0.000 1.044 137 V CA 1.631 63.711 62.300 -0.368 0.000 1.036 137 V CB -0.403 31.137 31.823 -0.472 0.000 0.664 137 V HN 0.490 nan 8.190 nan 0.000 0.453 138 F N 0.538 120.513 119.950 0.042 0.000 2.710 138 F HA 0.403 4.930 4.527 -0.001 0.000 0.345 138 F C -1.757 174.071 175.800 0.046 0.000 1.362 138 F CA -2.133 55.893 58.000 0.044 0.000 1.175 138 F CB 0.863 39.893 39.000 0.050 0.000 1.561 138 F HN 0.037 nan 8.300 nan 0.000 0.593 139 P HA -0.132 nan 4.420 nan 0.000 0.226 139 P C 0.662 178.031 177.300 0.115 0.000 1.153 139 P CA 1.304 64.474 63.100 0.116 0.000 0.777 139 P CB 0.236 31.978 31.700 0.070 0.000 0.794 140 D N -0.775 119.706 120.400 0.134 0.000 2.342 140 D HA 0.123 4.762 4.640 -0.001 0.000 0.221 140 D C 0.489 176.852 176.300 0.104 0.000 1.101 140 D CA -0.431 53.633 54.000 0.105 0.000 0.837 140 D CB -0.451 40.405 40.800 0.094 0.000 0.938 140 D HN -0.032 nan 8.370 nan 0.000 0.508 141 A N 2.668 125.565 122.820 0.128 0.000 2.540 141 A HA 0.203 4.522 4.320 -0.001 0.000 0.239 141 A C -0.832 176.798 177.584 0.076 0.000 1.061 141 A CA -0.731 51.359 52.037 0.088 0.000 0.758 141 A CB 0.415 19.471 19.000 0.093 0.000 0.991 141 A HN 0.078 nan 8.150 nan 0.000 0.502 142 P HA -0.010 nan 4.420 nan 0.000 0.219 142 P C 0.033 177.369 177.300 0.060 0.000 1.150 142 P CA 0.995 64.124 63.100 0.049 0.000 0.814 142 P CB 0.051 31.772 31.700 0.035 0.000 0.787 143 V N 0.706 120.671 119.914 0.086 0.000 2.531 143 V HA 0.340 4.459 4.120 -0.001 0.000 0.301 143 V C -0.115 176.079 176.094 0.167 0.000 1.034 143 V CA -0.622 61.759 62.300 0.135 0.000 0.865 143 V CB 2.298 34.177 31.823 0.094 0.000 0.995 143 V HN -0.089 nan 8.190 nan 0.000 0.424 144 K N 5.372 125.902 120.400 0.217 0.000 2.471 144 K HA 0.737 5.056 4.320 -0.001 0.000 0.252 144 K C -1.456 175.236 176.600 0.154 0.000 0.938 144 K CA -0.536 55.850 56.287 0.166 0.000 0.796 144 K CB 2.674 35.263 32.500 0.148 0.000 1.161 144 K HN 0.527 nan 8.250 nan 0.000 0.425 145 I N 2.869 123.510 120.570 0.118 0.000 2.498 145 I HA 0.378 4.548 4.170 -0.001 0.000 0.290 145 I C -1.066 175.115 176.117 0.107 0.000 1.032 145 I CA -0.920 60.426 61.300 0.076 0.000 1.073 145 I CB 1.372 39.394 38.000 0.037 0.000 1.251 145 I HN 0.480 nan 8.210 nan 0.000 0.426 146 F N 7.134 127.070 119.950 -0.023 0.000 2.444 146 F HA 0.552 5.078 4.527 -0.001 0.000 0.342 146 F C -1.160 174.626 175.800 -0.023 0.000 1.121 146 F CA -0.544 57.447 58.000 -0.015 0.000 0.997 146 F CB 1.115 40.106 39.000 -0.014 0.000 1.130 146 F HN 0.246 nan 8.300 nan 0.000 0.454 147 L N 6.087 127.032 121.223 -0.464 0.000 2.280 147 L HA 0.353 4.692 4.340 -0.001 0.000 0.287 147 L C -1.116 175.578 176.870 -0.293 0.000 1.023 147 L CA -0.459 54.226 54.840 -0.259 0.000 0.819 147 L CB 1.115 43.042 42.059 -0.219 0.000 1.212 147 L HN 0.618 nan 8.230 nan 0.000 0.420 148 D N 3.061 123.435 120.400 -0.043 0.000 2.299 148 D HA 0.835 5.474 4.640 -0.001 0.000 0.243 148 D C -1.037 175.270 176.300 0.013 0.000 0.982 148 D CA -0.122 53.900 54.000 0.037 0.000 0.924 148 D CB 2.281 43.186 40.800 0.175 0.000 1.238 148 D HN 0.624 nan 8.370 nan 0.000 0.484 149 A N 0.635 123.468 122.820 0.022 0.000 2.606 149 A HA 0.595 4.915 4.320 -0.001 0.000 0.293 149 A C -0.487 177.118 177.584 0.034 0.000 1.082 149 A CA -0.505 51.544 52.037 0.021 0.000 0.685 149 A CB 0.912 19.918 19.000 0.011 0.000 1.284 149 A HN 0.573 nan 8.150 nan 0.000 0.408 150 S N 0.540 116.262 115.700 0.036 0.000 2.593 150 S HA 0.335 4.804 4.470 -0.001 0.000 0.269 150 S C 1.071 175.702 174.600 0.052 0.000 1.334 150 S CA 0.387 58.613 58.200 0.042 0.000 1.015 150 S CB 0.969 64.196 63.200 0.044 0.000 0.912 150 S HN 0.948 nan 8.310 nan 0.000 0.541 151 S N 1.573 117.302 115.700 0.048 0.000 2.370 151 S HA -0.145 4.324 4.470 -0.001 0.000 0.226 151 S C 1.754 176.406 174.600 0.087 0.000 1.033 151 S CA 1.809 60.036 58.200 0.044 0.000 1.011 151 S CB -0.669 62.544 63.200 0.022 0.000 0.852 151 S HN 0.846 nan 8.310 nan 0.000 0.457 152 E N 1.106 121.390 120.200 0.140 0.000 2.058 152 E HA -0.161 4.188 4.350 -0.001 0.000 0.194 152 E C 2.106 178.866 176.600 0.267 0.000 0.997 152 E CA 1.211 57.782 56.400 0.286 0.000 0.801 152 E CB -0.252 29.597 29.700 0.248 0.000 0.746 152 E HN 0.417 nan 8.360 nan 0.000 0.450 153 E N 0.685 120.975 120.200 0.151 0.000 2.058 153 E HA -0.172 4.177 4.350 -0.001 0.000 0.194 153 E C 1.918 178.611 176.600 0.154 0.000 0.997 153 E CA 1.446 57.923 56.400 0.129 0.000 0.801 153 E CB 0.049 29.790 29.700 0.068 0.000 0.746 153 E HN 0.130 nan 8.360 nan 0.000 0.450 154 R N -0.359 120.206 120.500 0.109 0.000 2.075 154 R HA -0.009 4.330 4.340 -0.001 0.000 0.232 154 R C 2.411 178.765 176.300 0.091 0.000 1.126 154 R CA 1.130 57.276 56.100 0.075 0.000 0.963 154 R CB -0.414 29.908 30.300 0.036 0.000 0.858 154 R HN 0.202 nan 8.270 nan 0.000 0.435 155 A N 0.551 123.440 122.820 0.115 0.000 1.902 155 A HA -0.246 4.074 4.320 -0.001 0.000 0.217 155 A C 1.943 179.679 177.584 0.254 0.000 1.181 155 A CA 1.846 53.931 52.037 0.080 0.000 0.623 155 A CB -0.714 18.210 19.000 -0.126 0.000 0.818 155 A HN 0.431 nan 8.150 nan 0.000 0.443 156 H N -0.674 118.590 119.070 0.324 0.000 2.353 156 H HA -0.044 4.511 4.556 -0.002 0.000 0.300 156 H C 2.241 177.644 175.328 0.124 0.000 1.090 156 H CA 1.980 58.173 56.048 0.243 0.000 1.327 156 H CB -0.124 29.714 29.762 0.127 0.000 1.383 156 H HN 0.411 nan 8.280 nan 0.000 0.508 157 R N -0.381 120.170 120.500 0.086 0.000 2.096 157 R HA -0.138 4.201 4.340 -0.001 0.000 0.235 157 R C 2.369 178.646 176.300 -0.037 0.000 1.127 157 R CA 1.450 57.552 56.100 0.005 0.000 0.968 157 R CB -0.032 30.300 30.300 0.054 0.000 0.861 157 R HN 0.163 nan 8.270 nan 0.000 0.440 158 R N 0.497 120.991 120.500 -0.009 0.000 2.075 158 R HA -0.073 4.267 4.340 -0.001 0.000 0.232 158 R C 2.169 178.454 176.300 -0.024 0.000 1.126 158 R CA 1.715 57.807 56.100 -0.014 0.000 0.963 158 R CB -0.398 29.895 30.300 -0.012 0.000 0.858 158 R HN 0.213 nan 8.270 nan 0.000 0.435 159 M N -0.177 119.406 119.600 -0.029 0.000 2.080 159 M HA -0.183 4.296 4.480 -0.001 0.000 0.260 159 M C 1.554 177.811 176.300 -0.072 0.000 1.068 159 M CA 1.766 57.051 55.300 -0.025 0.000 1.109 159 M CB -0.071 32.542 32.600 0.022 0.000 1.342 159 M HN 0.222 nan 8.290 nan 0.000 0.405 160 L N -0.568 120.557 121.223 -0.164 0.000 2.141 160 L HA -0.192 4.147 4.340 -0.001 0.000 0.209 160 L C 2.461 179.304 176.870 -0.044 0.000 1.094 160 L CA 1.059 55.828 54.840 -0.117 0.000 0.763 160 L CB -0.978 40.993 42.059 -0.146 0.000 0.908 160 L HN 0.427 nan 8.230 nan 0.000 0.437 161 Q N 0.235 120.016 119.800 -0.032 0.000 2.084 161 Q HA -0.159 4.180 4.340 -0.001 0.000 0.202 161 Q C 2.371 178.386 176.000 0.025 0.000 0.978 161 Q CA 1.303 57.106 55.803 -0.001 0.000 0.844 161 Q CB -0.082 28.655 28.738 -0.001 0.000 0.898 161 Q HN 0.557 nan 8.270 nan 0.000 0.426 162 L N 0.126 121.371 121.223 0.036 0.000 2.095 162 L HA -0.154 4.186 4.340 -0.001 0.000 0.204 162 L C 2.408 179.340 176.870 0.102 0.000 1.080 162 L CA 0.897 55.793 54.840 0.093 0.000 0.759 162 L CB -0.478 41.639 42.059 0.096 0.000 0.914 162 L HN 0.253 nan 8.230 nan 0.000 0.439 163 Q N -0.190 119.642 119.800 0.053 0.000 2.152 163 Q HA -0.214 4.125 4.340 -0.001 0.000 0.206 163 Q C 2.354 178.357 176.000 0.004 0.000 0.985 163 Q CA 1.582 57.401 55.803 0.027 0.000 0.863 163 Q CB -0.250 28.491 28.738 0.006 0.000 0.904 163 Q HN 0.341 nan 8.270 nan 0.000 0.422 164 V N 1.424 121.344 119.914 0.011 0.000 2.287 164 V HA -0.289 3.831 4.120 -0.001 0.000 0.248 164 V C 1.766 177.860 176.094 -0.001 0.000 1.053 164 V CA 2.032 64.335 62.300 0.004 0.000 1.027 164 V CB -0.375 31.455 31.823 0.012 0.000 0.646 164 V HN 0.373 nan 8.190 nan 0.000 0.447 165 K N -0.165 120.253 120.400 0.030 0.000 2.555 165 K HA 0.198 4.517 4.320 -0.001 0.000 0.193 165 K C 1.487 178.019 176.600 -0.113 0.000 1.032 165 K CA 0.794 57.099 56.287 0.030 0.000 1.004 165 K CB 0.095 32.684 32.500 0.149 0.000 0.804 165 K HN 0.589 nan 8.250 nan 0.000 0.496 166 G N 0.975 109.687 108.800 -0.147 0.000 2.253 166 G HA2 -0.219 3.741 3.960 -0.001 0.000 0.209 166 G HA3 -0.219 3.741 3.960 -0.001 0.000 0.209 166 G C -0.183 174.485 174.900 -0.387 0.000 0.997 166 G CA -0.672 44.239 45.100 -0.316 0.000 0.640 166 G HN 0.168 nan 8.290 nan 0.000 0.496 167 F N 2.850 122.799 119.950 -0.002 0.000 2.404 167 F HA 0.616 5.144 4.527 0.002 0.000 0.358 167 F C 0.912 176.711 175.800 -0.002 0.000 1.120 167 F CA -0.270 57.729 58.000 -0.002 0.000 1.144 167 F CB 1.762 40.760 39.000 -0.004 0.000 1.133 167 F HN 0.166 nan 8.300 nan 0.000 0.495 168 S N 4.519 120.304 115.700 0.143 0.000 2.442 168 S HA 0.711 5.181 4.470 -0.001 0.000 0.297 168 S C -0.899 173.765 174.600 0.107 0.000 1.131 168 S CA -0.618 57.639 58.200 0.095 0.000 1.092 168 S CB 1.338 64.570 63.200 0.054 0.000 0.998 168 S HN 0.587 nan 8.310 nan 0.000 0.478 169 V N 4.175 124.142 119.914 0.089 0.000 2.823 169 V HA 0.531 4.650 4.120 -0.001 0.000 0.312 169 V C -0.112 176.024 176.094 0.071 0.000 1.072 169 V CA -1.131 61.211 62.300 0.069 0.000 0.937 169 V CB 1.680 33.530 31.823 0.044 0.000 1.013 169 V HN 1.118 nan 8.190 nan 0.000 0.430 170 N N 3.478 122.214 118.700 0.061 0.000 2.359 170 N HA -0.052 4.687 4.740 -0.001 0.000 0.261 170 N C 0.631 176.195 175.510 0.090 0.000 1.267 170 N CA 0.586 53.683 53.050 0.079 0.000 0.864 170 N CB 0.246 38.761 38.487 0.046 0.000 1.063 170 N HN 0.723 nan 8.380 nan 0.000 0.474 171 F N 3.899 123.862 119.950 0.022 0.000 2.095 171 F HA -0.191 4.335 4.527 -0.001 0.000 0.298 171 F C 1.973 177.785 175.800 0.021 0.000 1.104 171 F CA 1.573 59.589 58.000 0.027 0.000 1.232 171 F CB -0.003 39.023 39.000 0.043 0.000 0.987 171 F HN 0.630 nan 8.300 nan 0.000 0.475 172 E N 0.546 120.728 120.200 -0.030 0.000 2.097 172 E HA -0.250 4.099 4.350 -0.001 0.000 0.196 172 E C 2.321 178.814 176.600 -0.178 0.000 1.000 172 E CA 1.609 57.938 56.400 -0.119 0.000 0.804 172 E CB -0.478 29.234 29.700 0.020 0.000 0.740 172 E HN 0.537 nan 8.360 nan 0.000 0.454 173 R N 0.331 120.765 120.500 -0.111 0.000 2.081 173 R HA -0.060 4.279 4.340 -0.001 0.000 0.235 173 R C 2.652 178.867 176.300 -0.143 0.000 1.131 173 R CA 0.959 57.001 56.100 -0.097 0.000 0.960 173 R CB -0.364 29.905 30.300 -0.052 0.000 0.856 173 R HN 0.166 nan 8.270 nan 0.000 0.436 174 L N 0.262 121.366 121.223 -0.197 0.000 2.109 174 L HA -0.126 4.213 4.340 -0.001 0.000 0.207 174 L C 2.274 178.978 176.870 -0.277 0.000 1.086 174 L CA 0.369 55.085 54.840 -0.207 0.000 0.760 174 L CB -0.289 41.661 42.059 -0.182 0.000 0.910 174 L HN 0.172 nan 8.230 nan 0.000 0.437 175 L N 0.094 121.040 121.223 -0.462 0.000 2.191 175 L HA -0.142 4.197 4.340 -0.001 0.000 0.212 175 L C 2.458 179.203 176.870 -0.208 0.000 1.103 175 L CA 1.889 56.479 54.840 -0.417 0.000 0.769 175 L CB -0.621 41.083 42.059 -0.592 0.000 0.908 175 L HN 0.147 nan 8.230 nan 0.000 0.438 176 A N -1.204 121.513 122.820 -0.173 0.000 1.878 176 A HA -0.133 4.186 4.320 -0.001 0.000 0.213 176 A C 2.206 179.736 177.584 -0.089 0.000 1.192 176 A CA 1.101 53.075 52.037 -0.106 0.000 0.619 176 A CB -0.549 18.399 19.000 -0.087 0.000 0.837 176 A HN 0.456 nan 8.150 nan 0.000 0.446 177 E N -0.318 119.823 120.200 -0.097 0.000 2.130 177 E HA -0.239 4.111 4.350 -0.001 0.000 0.196 177 E C 1.764 178.323 176.600 -0.069 0.000 0.998 177 E CA 1.820 58.173 56.400 -0.078 0.000 0.806 177 E CB -0.323 29.328 29.700 -0.081 0.000 0.738 177 E HN 0.857 nan 8.360 nan 0.000 0.459 178 I N -1.675 118.848 120.570 -0.078 0.000 3.030 178 I HA 0.057 4.227 4.170 -0.001 0.000 0.270 178 I C 0.833 176.923 176.117 -0.045 0.000 1.211 178 I CA 0.354 61.620 61.300 -0.057 0.000 1.479 178 I CB 0.163 38.132 38.000 -0.052 0.000 1.105 178 I HN -0.227 nan 8.210 nan 0.000 0.447 194 V N 3.162 123.106 119.914 0.049 0.000 2.588 194 V HA 0.601 4.720 4.120 -0.001 0.000 0.304 194 V C -2.029 173.983 176.094 -0.138 0.000 1.042 194 V CA -1.317 60.935 62.300 -0.079 0.000 0.877 194 V CB 1.801 33.595 31.823 -0.049 0.000 0.996 194 V HN 0.526 nan 8.190 nan 0.000 0.425 195 P HA 0.350 nan 4.420 nan 0.000 0.275 195 P C -0.197 177.026 177.300 -0.128 0.000 1.228 195 P CA -0.047 62.809 63.100 -0.408 0.000 0.786 195 P CB 1.033 32.235 31.700 -0.830 0.000 0.927 196 A N 2.206 125.023 122.820 -0.004 0.000 2.483 196 A HA 0.349 4.668 4.320 -0.001 0.000 0.238 196 A C 1.715 179.294 177.584 -0.009 0.000 1.070 196 A CA 0.318 52.366 52.037 0.018 0.000 0.770 196 A CB -0.347 18.694 19.000 0.068 0.000 1.008 196 A HN 0.617 nan 8.150 nan 0.000 0.497 197 A N 1.252 124.070 122.820 -0.003 0.000 1.978 197 A HA -0.126 4.193 4.320 -0.001 0.000 0.220 197 A C 1.234 178.824 177.584 0.011 0.000 1.170 197 A CA 1.873 53.907 52.037 -0.006 0.000 0.636 197 A CB -0.403 18.598 19.000 0.002 0.000 0.810 197 A HN 0.870 nan 8.150 nan 0.000 0.448 198 D N -0.585 119.836 120.400 0.035 0.000 2.427 198 D HA 0.435 5.074 4.640 -0.001 0.000 0.224 198 D C 0.335 176.681 176.300 0.078 0.000 1.157 198 D CA 0.421 54.456 54.000 0.057 0.000 0.828 198 D CB -0.420 40.423 40.800 0.070 0.000 0.974 198 D HN 0.329 nan 8.370 nan 0.000 0.498 199 A N 0.758 123.611 122.820 0.056 0.000 2.316 199 A HA 0.452 4.771 4.320 -0.001 0.000 0.284 199 A C -0.034 177.551 177.584 0.001 0.000 1.115 199 A CA -0.723 51.355 52.037 0.067 0.000 0.812 199 A CB 0.719 19.778 19.000 0.097 0.000 1.064 199 A HN 0.409 nan 8.150 nan 0.000 0.489 200 L N 3.586 124.765 121.223 -0.072 0.000 2.281 200 L HA 0.360 4.699 4.340 -0.001 0.000 0.285 200 L C -0.806 176.011 176.870 -0.087 0.000 1.074 200 L CA -0.294 54.397 54.840 -0.250 0.000 0.817 200 L CB 0.888 42.535 42.059 -0.686 0.000 1.168 200 L HN 0.464 nan 8.230 nan 0.000 0.434 201 V N 7.061 126.946 119.914 -0.048 0.000 2.406 201 V HA 0.324 4.443 4.120 -0.001 0.000 0.272 201 V C 0.323 176.419 176.094 0.005 0.000 1.043 201 V CA -0.344 61.982 62.300 0.043 0.000 0.915 201 V CB 1.442 33.287 31.823 0.037 0.000 0.988 201 V HN 0.601 nan 8.190 nan 0.000 0.466 202 L N 4.223 125.463 121.223 0.027 0.000 2.362 202 L HA 0.569 4.908 4.340 -0.001 0.000 0.275 202 L C -0.497 176.382 176.870 0.015 0.000 0.998 202 L CA -0.476 54.361 54.840 -0.005 0.000 0.820 202 L CB 2.199 44.241 42.059 -0.029 0.000 1.270 202 L HN 0.542 nan 8.230 nan 0.000 0.415 203 D N 1.368 121.774 120.400 0.009 0.000 2.392 203 D HA 0.095 4.734 4.640 -0.001 0.000 0.228 203 D C 0.739 177.039 176.300 0.001 0.000 1.074 203 D CA 0.012 54.020 54.000 0.014 0.000 0.838 203 D CB 2.012 42.824 40.800 0.019 0.000 1.067 203 D HN 0.413 nan 8.370 nan 0.000 0.511 204 S N 1.975 117.673 115.700 -0.003 0.000 2.465 204 S HA -0.153 4.316 4.470 -0.001 0.000 0.241 204 S C 1.790 176.389 174.600 -0.001 0.000 1.000 204 S CA 1.987 60.183 58.200 -0.007 0.000 0.964 204 S CB 0.090 63.283 63.200 -0.011 0.000 0.763 204 S HN 0.724 nan 8.310 nan 0.000 0.512 205 T N -2.480 112.076 114.554 0.004 0.000 3.014 205 T HA 0.046 4.395 4.350 -0.001 0.000 0.250 205 T C 1.808 176.507 174.700 -0.001 0.000 1.060 205 T CA 0.978 63.080 62.100 0.003 0.000 1.040 205 T CB -0.283 68.591 68.868 0.011 0.000 0.971 205 T HN 0.428 nan 8.240 nan 0.000 0.497 206 T N 0.565 115.119 114.554 -0.001 0.000 2.978 206 T HA 0.357 4.706 4.350 -0.001 0.000 0.262 206 T C 0.632 175.328 174.700 -0.007 0.000 1.063 206 T CA -0.042 62.056 62.100 -0.003 0.000 1.140 206 T CB -0.478 68.390 68.868 -0.001 0.000 0.886 206 T HN 0.386 nan 8.240 nan 0.000 0.470 207 L N 2.178 123.396 121.223 -0.008 0.000 2.330 207 L HA 0.601 4.940 4.340 -0.001 0.000 0.271 207 L C 0.467 177.329 176.870 -0.012 0.000 1.013 207 L CA -1.278 53.555 54.840 -0.011 0.000 0.816 207 L CB 1.964 44.017 42.059 -0.011 0.000 1.287 207 L HN 0.211 nan 8.230 nan 0.000 0.435 208 S N 0.376 116.068 115.700 -0.014 0.000 2.603 208 S HA 0.151 4.621 4.470 -0.001 0.000 0.268 208 S C 0.916 175.508 174.600 -0.013 0.000 1.317 208 S CA -0.498 57.693 58.200 -0.015 0.000 1.012 208 S CB 1.076 64.266 63.200 -0.016 0.000 0.926 208 S HN 0.567 nan 8.310 nan 0.000 0.539 209 I N 1.340 121.903 120.570 -0.012 0.000 2.335 209 I HA -0.101 4.068 4.170 -0.001 0.000 0.251 209 I C 1.985 178.094 176.117 -0.013 0.000 1.129 209 I CA 1.657 62.950 61.300 -0.011 0.000 1.402 209 I CB -0.725 37.272 38.000 -0.005 0.000 1.069 209 I HN 0.808 nan 8.210 nan 0.000 0.424 210 E N -0.126 120.066 120.200 -0.012 0.000 2.150 210 E HA -0.216 4.133 4.350 -0.001 0.000 0.193 210 E C 2.170 178.761 176.600 -0.014 0.000 0.985 210 E CA 1.066 57.458 56.400 -0.013 0.000 0.814 210 E CB -0.296 29.396 29.700 -0.012 0.000 0.752 210 E HN 0.591 nan 8.360 nan 0.000 0.466 211 Q N -0.257 119.535 119.800 -0.013 0.000 2.187 211 Q HA -0.024 4.315 4.340 -0.001 0.000 0.199 211 Q C 2.047 178.039 176.000 -0.013 0.000 0.957 211 Q CA 0.735 56.531 55.803 -0.012 0.000 0.857 211 Q CB 0.197 28.928 28.738 -0.011 0.000 0.929 211 Q HN 0.131 nan 8.270 nan 0.000 0.453 212 V N 0.655 120.560 119.914 -0.015 0.000 2.307 212 V HA -0.236 3.883 4.120 -0.001 0.000 0.245 212 V C 1.998 178.081 176.094 -0.018 0.000 1.045 212 V CA 1.516 63.805 62.300 -0.018 0.000 1.024 212 V CB -0.341 31.470 31.823 -0.021 0.000 0.651 212 V HN 0.371 nan 8.190 nan 0.000 0.449 213 I N -0.012 120.546 120.570 -0.020 0.000 2.286 213 I HA -0.250 3.919 4.170 -0.001 0.000 0.248 213 I C 2.575 178.679 176.117 -0.022 0.000 1.115 213 I CA 1.849 63.134 61.300 -0.025 0.000 1.392 213 I CB -0.367 37.616 38.000 -0.027 0.000 1.065 213 I HN 0.428 nan 8.210 nan 0.000 0.418 214 E N 1.599 121.789 120.200 -0.017 0.000 2.072 214 E HA -0.217 4.133 4.350 -0.001 0.000 0.191 214 E C 2.130 178.728 176.600 -0.003 0.000 0.985 214 E CA 1.093 57.485 56.400 -0.013 0.000 0.801 214 E CB 0.141 29.834 29.700 -0.011 0.000 0.750 214 E HN 0.411 nan 8.360 nan 0.000 0.452 215 K N 0.050 120.450 120.400 0.000 0.000 2.097 215 K HA -0.093 4.226 4.320 -0.001 0.000 0.205 215 K C 2.141 178.763 176.600 0.036 0.000 1.050 215 K CA 0.930 57.225 56.287 0.013 0.000 0.938 215 K CB -0.078 32.420 32.500 -0.003 0.000 0.718 215 K HN 0.105 nan 8.250 nan 0.000 0.442 216 A N 1.435 124.267 122.820 0.020 0.000 1.898 216 A HA -0.098 4.221 4.320 -0.001 0.000 0.216 216 A C 2.120 179.732 177.584 0.047 0.000 1.181 216 A CA 1.104 53.166 52.037 0.043 0.000 0.620 216 A CB -0.538 18.465 19.000 0.006 0.000 0.819 216 A HN 0.140 nan 8.150 nan 0.000 0.442 217 L N -0.650 120.571 121.223 -0.002 0.000 2.141 217 L HA -0.220 4.119 4.340 -0.001 0.000 0.209 217 L C 2.878 179.738 176.870 -0.017 0.000 1.094 217 L CA 1.221 56.038 54.840 -0.038 0.000 0.763 217 L CB -0.471 41.551 42.059 -0.062 0.000 0.908 217 L HN 0.487 nan 8.230 nan 0.000 0.437 218 Q N -1.133 118.678 119.800 0.018 0.000 2.079 218 Q HA -0.245 4.094 4.340 -0.001 0.000 0.200 218 Q C 2.131 178.166 176.000 0.059 0.000 0.974 218 Q CA 1.762 57.582 55.803 0.029 0.000 0.840 218 Q CB -0.284 28.477 28.738 0.039 0.000 0.898 218 Q HN 0.452 nan 8.270 nan 0.000 0.430 219 Y N 1.244 121.530 120.300 -0.023 0.000 2.145 219 Y HA -0.222 4.327 4.550 -0.001 0.000 0.286 219 Y C 2.273 178.163 175.900 -0.016 0.000 1.145 219 Y CA 1.264 59.356 58.100 -0.013 0.000 1.148 219 Y CB -0.525 37.930 38.460 -0.007 0.000 0.981 219 Y HN 0.082 nan 8.280 nan 0.000 0.507 220 A N 0.814 123.606 122.820 -0.047 0.000 1.892 220 A HA -0.266 4.054 4.320 -0.001 0.000 0.218 220 A C 2.453 179.955 177.584 -0.137 0.000 1.188 220 A CA 2.063 54.025 52.037 -0.125 0.000 0.631 220 A CB -0.940 17.994 19.000 -0.110 0.000 0.822 220 A HN 0.536 nan 8.150 nan 0.000 0.447 221 R N -0.880 119.562 120.500 -0.098 0.000 2.091 221 R HA -0.184 4.156 4.340 -0.001 0.000 0.238 221 R C 2.120 178.372 176.300 -0.080 0.000 1.136 221 R CA 1.734 57.789 56.100 -0.075 0.000 0.959 221 R CB -0.255 30.014 30.300 -0.053 0.000 0.856 221 R HN 0.536 nan 8.270 nan 0.000 0.437 222 Q N 0.380 120.118 119.800 -0.104 0.000 2.226 222 Q HA -0.112 4.227 4.340 -0.001 0.000 0.204 222 Q C 1.638 177.553 176.000 -0.142 0.000 0.975 222 Q CA 1.206 56.946 55.803 -0.105 0.000 0.866 222 Q CB 0.037 28.718 28.738 -0.096 0.000 0.915 222 Q HN 0.320 nan 8.270 nan 0.000 0.440 223 K N -0.231 120.038 120.400 -0.219 0.000 2.284 223 K HA 0.184 4.503 4.320 -0.001 0.000 0.198 223 K C 1.876 178.420 176.600 -0.092 0.000 1.048 223 K CA 0.360 56.529 56.287 -0.197 0.000 0.987 223 K CB 0.694 33.001 32.500 -0.321 0.000 0.800 223 K HN 0.209 nan 8.250 nan 0.000 0.486 224 L N -0.863 120.323 121.223 -0.062 0.000 2.749 224 L HA 0.264 4.603 4.340 -0.001 0.000 0.242 224 L C 1.210 178.093 176.870 0.021 0.000 1.103 224 L CA 0.015 54.860 54.840 0.007 0.000 0.906 224 L CB 0.510 42.613 42.059 0.074 0.000 1.228 224 L HN -0.024 nan 8.230 nan 0.000 0.517 225 A N -0.589 122.229 122.820 -0.004 0.000 3.102 225 A HA 0.588 4.907 4.320 -0.001 0.000 0.183 225 A C -0.576 177.003 177.584 -0.008 0.000 0.985 225 A CA -0.370 51.670 52.037 0.004 0.000 1.237 225 A CB -0.079 18.926 19.000 0.008 0.000 1.856 225 A HN -0.114 nan 8.150 nan 0.000 0.670 226 L N -2.400 118.817 121.223 -0.010 0.000 1.001 226 L HA 0.172 4.511 4.340 -0.001 0.000 0.365 226 L C 0.507 177.373 176.870 -0.007 0.000 1.007 226 L CA 2.142 56.976 54.840 -0.011 0.000 1.207 226 L CB -1.249 40.799 42.059 -0.017 0.000 0.052 226 L HN 2.961 nan 8.230 nan 0.000 0.224 227 A N 0.000 122.817 122.820 -0.005 0.000 2.254 227 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 227 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 227 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 227 A HN 0.000 nan 8.150 nan 0.000 0.486