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 1hb9_1_F DATA FIRST_RESID 14 DATA SEQUENCE ALRNQQAMAA NLQARQIVLQ QSYPVIQQVE TQTFDPANRS VFDVTPANVG DATA SEQUENCE IVKGFLVKVT AAITNNHATE AVALTDFGPA NLVQRVIYYD PDNQRHTETS DATA SEQUENCE GWHLHFVNTA KQGAPFLSSM VTDSPIKYGD VMNVIDAPAT IAAGATGELT DATA SEQUENCE MYYWVPLAYS ETDLTGAVLA NVPQSKQRLK LEFANNNTAF AAVGANPLEA DATA SEQUENCE IYQGAGAADC EFEEISYTVY QSYLDQLPVG QNGYILPLID LSTLYNLENS DATA SEQUENCE AQAGLTPNVD FVVQYANLYR YLSTIAVFDN GGSFNAGTDI NYLSQRTANF DATA SEQUENCE SDTRKLDPKT WAAQTRRRIA TDFPKGVYYC DNRDKPIYTL QYGNVGFVVN DATA SEQUENCE PKTVNQNARL LMGYEYFTSR T 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 14 A HA 0.000 nan 4.320 nan 0.000 0.244 14 A C 0.000 177.583 177.584 -0.001 0.000 1.274 14 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 14 A CB 0.000 19.000 19.000 0.000 0.000 0.831 15 L N 1.154 122.377 121.223 -0.001 0.000 2.156 15 L HA 0.161 4.501 4.340 0.000 0.000 0.208 15 L C 2.625 179.494 176.870 -0.002 0.000 1.095 15 L CA 2.897 57.736 54.840 -0.001 0.000 0.770 15 L CB -0.720 41.339 42.059 -0.001 0.000 0.914 15 L HN 0.522 nan 8.230 nan 0.000 0.439 16 R N -0.077 120.423 120.500 -0.001 0.000 2.115 16 R HA -0.107 4.233 4.340 0.000 0.000 0.230 16 R C 1.852 178.150 176.300 -0.004 0.000 1.111 16 R CA 1.735 57.834 56.100 -0.002 0.000 0.976 16 R CB -1.672 28.628 30.300 -0.000 0.000 0.870 16 R HN 0.655 nan 8.270 nan 0.000 0.445 17 N N -0.066 118.632 118.700 -0.004 0.000 2.148 17 N HA -0.139 4.601 4.740 0.000 0.000 0.186 17 N C 1.965 177.469 175.510 -0.010 0.000 1.031 17 N CA 1.458 54.504 53.050 -0.008 0.000 0.848 17 N CB -0.318 38.166 38.487 -0.007 0.000 1.005 17 N HN 0.408 nan 8.380 nan 0.000 0.427 18 Q N 1.605 121.400 119.800 -0.008 0.000 2.135 18 Q HA -0.104 4.236 4.340 0.000 0.000 0.204 18 Q C 1.755 177.750 176.000 -0.009 0.000 0.981 18 Q CA 1.585 57.383 55.803 -0.009 0.000 0.856 18 Q CB -0.130 28.605 28.738 -0.006 0.000 0.902 18 Q HN 0.452 nan 8.270 nan 0.000 0.425 19 Q N -1.463 118.333 119.800 -0.007 0.000 2.187 19 Q HA 0.058 4.398 4.340 0.000 0.000 0.199 19 Q C 1.929 177.925 176.000 -0.007 0.000 0.957 19 Q CA 0.901 56.701 55.803 -0.005 0.000 0.857 19 Q CB -0.045 28.691 28.738 -0.003 0.000 0.929 19 Q HN 0.448 nan 8.270 nan 0.000 0.453 20 A N 0.862 123.677 122.820 -0.009 0.000 1.930 20 A HA -0.127 4.193 4.320 0.000 0.000 0.217 20 A C 2.043 179.616 177.584 -0.017 0.000 1.175 20 A CA 1.088 53.118 52.037 -0.011 0.000 0.627 20 A CB -0.340 18.653 19.000 -0.012 0.000 0.815 20 A HN 0.248 nan 8.150 nan 0.000 0.443 21 M N -0.688 118.900 119.600 -0.020 0.000 2.200 21 M HA -0.075 4.405 4.480 0.000 0.000 0.265 21 M C 2.542 178.828 176.300 -0.022 0.000 1.066 21 M CA 1.267 56.551 55.300 -0.028 0.000 1.127 21 M CB -0.457 32.125 32.600 -0.030 0.000 1.379 21 M HN 0.477 nan 8.290 nan 0.000 0.420 22 A N 0.622 123.433 122.820 -0.015 0.000 1.898 22 A HA -0.015 4.305 4.320 0.000 0.000 0.216 22 A C 2.384 179.962 177.584 -0.009 0.000 1.181 22 A CA 1.858 53.888 52.037 -0.011 0.000 0.620 22 A CB -0.825 18.171 19.000 -0.008 0.000 0.819 22 A HN 0.476 nan 8.150 nan 0.000 0.442 23 A N 0.214 123.029 122.820 -0.008 0.000 1.930 23 A HA -0.201 4.119 4.320 0.000 0.000 0.217 23 A C 1.950 179.531 177.584 -0.006 0.000 1.175 23 A CA 2.066 54.101 52.037 -0.004 0.000 0.627 23 A CB -0.761 18.238 19.000 -0.002 0.000 0.815 23 A HN 0.647 nan 8.150 nan 0.000 0.443 24 N N 0.128 118.820 118.700 -0.014 0.000 2.058 24 N HA -0.125 4.615 4.740 0.000 0.000 0.191 24 N C 1.586 177.084 175.510 -0.020 0.000 1.037 24 N CA 1.911 54.950 53.050 -0.020 0.000 0.848 24 N CB -0.408 38.059 38.487 -0.034 0.000 1.021 24 N HN 0.447 nan 8.380 nan 0.000 0.422 25 L N 0.257 121.466 121.223 -0.022 0.000 2.012 25 L HA -0.230 4.110 4.340 0.000 0.000 0.210 25 L C 2.702 179.566 176.870 -0.011 0.000 1.073 25 L CA 1.607 56.436 54.840 -0.019 0.000 0.748 25 L CB -0.775 41.273 42.059 -0.018 0.000 0.891 25 L HN 0.440 nan 8.230 nan 0.000 0.431 26 Q N 0.121 119.917 119.800 -0.007 0.000 2.084 26 Q HA -0.243 4.097 4.340 0.000 0.000 0.202 26 Q C 2.307 178.308 176.000 0.002 0.000 0.978 26 Q CA 1.883 57.685 55.803 -0.001 0.000 0.844 26 Q CB -0.089 28.650 28.738 0.001 0.000 0.898 26 Q HN 0.524 nan 8.270 nan 0.000 0.426 27 A N 1.284 124.105 122.820 0.002 0.000 1.902 27 A HA -0.221 4.099 4.320 0.000 0.000 0.217 27 A C 2.133 179.718 177.584 0.002 0.000 1.181 27 A CA 1.527 53.568 52.037 0.007 0.000 0.623 27 A CB -0.706 18.299 19.000 0.010 0.000 0.818 27 A HN 0.438 nan 8.150 nan 0.000 0.443 28 R N -0.304 120.192 120.500 -0.006 0.000 2.080 28 R HA -0.207 4.133 4.340 0.000 0.000 0.236 28 R C 2.343 178.639 176.300 -0.007 0.000 1.137 28 R CA 2.000 58.094 56.100 -0.009 0.000 0.943 28 R CB -0.400 29.890 30.300 -0.016 0.000 0.846 28 R HN 0.706 nan 8.270 nan 0.000 0.431 29 Q N 0.070 119.866 119.800 -0.006 0.000 2.135 29 Q HA -0.171 4.169 4.340 0.000 0.000 0.204 29 Q C 2.232 178.232 176.000 -0.001 0.000 0.981 29 Q CA 1.804 57.604 55.803 -0.004 0.000 0.856 29 Q CB -0.121 28.615 28.738 -0.003 0.000 0.902 29 Q HN 0.464 nan 8.270 nan 0.000 0.425 30 I N -0.214 120.358 120.570 0.004 0.000 2.252 30 I HA -0.230 3.940 4.170 0.000 0.000 0.245 30 I C 2.210 178.332 176.117 0.009 0.000 1.102 30 I CA 0.672 61.978 61.300 0.010 0.000 1.385 30 I CB -0.197 37.812 38.000 0.016 0.000 1.064 30 I HN 0.042 nan 8.210 nan 0.000 0.414 31 V N 1.260 121.176 119.914 0.003 0.000 2.287 31 V HA -0.288 3.832 4.120 0.000 0.000 0.248 31 V C 2.402 178.492 176.094 -0.008 0.000 1.053 31 V CA 1.806 64.104 62.300 -0.004 0.000 1.027 31 V CB -0.432 31.383 31.823 -0.013 0.000 0.646 31 V HN 0.363 nan 8.190 nan 0.000 0.447 32 L N -0.569 120.646 121.223 -0.012 0.000 2.083 32 L HA -0.191 4.149 4.340 0.000 0.000 0.209 32 L C 2.744 179.605 176.870 -0.016 0.000 1.083 32 L CA 1.268 56.094 54.840 -0.022 0.000 0.752 32 L CB -0.610 41.435 42.059 -0.024 0.000 0.899 32 L HN 0.348 nan 8.230 nan 0.000 0.433 33 Q N -0.406 119.392 119.800 -0.003 0.000 2.083 33 Q HA -0.134 4.206 4.340 0.000 0.000 0.198 33 Q C 2.235 178.249 176.000 0.024 0.000 0.969 33 Q CA 1.163 56.971 55.803 0.007 0.000 0.838 33 Q CB -0.196 28.547 28.738 0.009 0.000 0.900 33 Q HN 0.519 nan 8.270 nan 0.000 0.436 34 Q N 0.580 120.395 119.800 0.026 0.000 2.163 34 Q HA 0.044 4.384 4.340 0.000 0.000 0.198 34 Q C 1.152 177.185 176.000 0.056 0.000 0.954 34 Q CA 0.443 56.269 55.803 0.040 0.000 0.851 34 Q CB 0.003 28.763 28.738 0.036 0.000 0.928 34 Q HN 0.335 nan 8.270 nan 0.000 0.459 35 S N -0.495 115.230 115.700 0.041 0.000 2.645 35 S HA 0.319 4.789 4.470 0.000 0.000 0.266 35 S C -0.630 174.028 174.600 0.097 0.000 1.258 35 S CA -0.663 57.571 58.200 0.056 0.000 0.990 35 S CB 0.847 64.055 63.200 0.015 0.000 0.967 35 S HN 0.200 nan 8.310 nan 0.000 0.556 36 Y N 1.991 122.274 120.300 -0.028 0.000 2.350 36 Y HA 0.508 5.058 4.550 0.000 0.000 0.338 36 Y C -2.535 173.315 175.900 -0.084 0.000 0.961 36 Y CA -2.285 55.788 58.100 -0.045 0.000 1.100 36 Y CB 1.923 40.361 38.460 -0.036 0.000 1.179 36 Y HN 0.562 nan 8.280 nan 0.000 0.454 37 P HA 0.176 nan 4.420 nan 0.000 0.271 37 P C -1.243 175.844 177.300 -0.356 0.000 1.216 37 P CA 0.155 63.014 63.100 -0.402 0.000 0.776 37 P CB 1.924 33.381 31.700 -0.404 0.000 0.881 38 V N 4.608 124.272 119.914 -0.418 0.000 2.841 38 V HA 0.486 4.606 4.120 0.000 0.000 0.310 38 V C 0.021 175.882 176.094 -0.388 0.000 1.090 38 V CA -0.762 61.287 62.300 -0.418 0.000 0.930 38 V CB 2.461 33.864 31.823 -0.699 0.000 1.014 38 V HN 0.533 nan 8.190 nan 0.000 0.425 39 I N 4.192 124.681 120.570 -0.134 0.000 2.478 39 I HA 0.654 4.824 4.170 0.000 0.000 0.287 39 I C -0.827 175.393 176.117 0.172 0.000 1.042 39 I CA -0.076 61.245 61.300 0.034 0.000 1.067 39 I CB 1.576 39.598 38.000 0.037 0.000 1.233 39 I HN 0.946 nan 8.210 nan 0.000 0.431 40 Q N 5.892 125.887 119.800 0.325 0.000 2.379 40 Q HA 0.373 4.713 4.340 0.000 0.000 0.278 40 Q C -1.497 174.736 176.000 0.389 0.000 1.068 40 Q CA -0.937 55.093 55.803 0.377 0.000 0.816 40 Q CB 1.794 30.712 28.738 0.300 0.000 1.387 40 Q HN 0.682 nan 8.270 nan 0.000 0.413 41 Q N 1.206 121.159 119.800 0.255 0.000 2.330 41 Q HA 0.100 4.440 4.340 0.000 0.000 0.279 41 Q C -0.527 175.479 176.000 0.011 0.000 1.024 41 Q CA 0.165 55.888 55.803 -0.133 0.000 0.900 41 Q CB 1.089 29.679 28.738 -0.246 0.000 1.221 41 Q HN 0.700 nan 8.270 nan 0.000 0.396 42 V N 3.024 122.938 119.914 0.001 0.000 2.908 42 V HA 0.178 4.298 4.120 0.000 0.000 0.240 42 V C 0.234 176.348 176.094 0.033 0.000 1.117 42 V CA 1.022 63.362 62.300 0.067 0.000 1.133 42 V CB 0.390 32.291 31.823 0.130 0.000 0.857 42 V HN 0.927 nan 8.190 nan 0.000 0.478 43 E N -1.204 119.002 120.200 0.010 0.000 2.388 43 E HA 0.393 4.743 4.350 0.000 0.000 0.282 43 E C -1.424 175.154 176.600 -0.037 0.000 1.026 43 E CA -0.288 56.123 56.400 0.019 0.000 0.820 43 E CB 2.226 31.991 29.700 0.109 0.000 1.226 43 E HN 0.064 nan 8.360 nan 0.000 0.432 44 T N 2.022 116.485 114.554 -0.152 0.000 2.912 44 T HA 0.523 4.873 4.350 0.000 0.000 0.299 44 T C -1.698 172.720 174.700 -0.470 0.000 1.052 44 T CA -0.333 61.570 62.100 -0.329 0.000 0.996 44 T CB 1.697 70.439 68.868 -0.210 0.000 1.070 44 T HN 0.500 nan 8.240 nan 0.000 0.465 45 Q N 1.844 121.148 119.800 -0.826 0.000 2.353 45 Q HA 0.613 4.953 4.340 0.000 0.000 0.275 45 Q C -1.680 174.042 176.000 -0.464 0.000 1.029 45 Q CA -0.595 54.840 55.803 -0.614 0.000 0.848 45 Q CB 2.298 30.603 28.738 -0.721 0.000 1.390 45 Q HN 0.654 nan 8.270 nan 0.000 0.401 46 T N 3.842 118.278 114.554 -0.196 0.000 2.824 46 T HA 0.794 5.144 4.350 0.000 0.000 0.282 46 T C -1.286 173.415 174.700 0.001 0.000 0.993 46 T CA -0.354 61.639 62.100 -0.177 0.000 0.967 46 T CB 0.379 69.151 68.868 -0.159 0.000 0.960 46 T HN 0.467 nan 8.240 nan 0.000 0.441 47 F N -0.207 119.637 119.950 -0.176 0.000 2.779 47 F HA 0.729 5.256 4.527 0.000 0.000 0.316 47 F C -1.669 174.099 175.800 -0.053 0.000 1.164 47 F CA -1.380 56.581 58.000 -0.064 0.000 0.924 47 F CB 1.033 40.058 39.000 0.042 0.000 1.348 47 F HN 0.308 nan 8.300 nan 0.000 0.467 48 D N 2.254 122.742 120.400 0.147 0.000 2.381 48 D HA 0.378 5.018 4.640 0.000 0.000 0.235 48 D C -1.908 174.553 176.300 0.269 0.000 1.068 48 D CA -2.585 51.458 54.000 0.071 0.000 0.832 48 D CB 2.271 43.129 40.800 0.096 0.000 1.101 48 D HN 0.328 nan 8.370 nan 0.000 0.515 49 P HA -0.079 nan 4.420 nan 0.000 0.228 49 P C 0.887 178.311 177.300 0.206 0.000 1.151 49 P CA 0.420 63.688 63.100 0.280 0.000 0.770 49 P CB 0.267 31.990 31.700 0.039 0.000 0.786 50 A N -0.067 122.863 122.820 0.183 0.000 2.066 50 A HA -0.113 4.207 4.320 0.000 0.000 0.218 50 A C 2.068 179.726 177.584 0.123 0.000 1.157 50 A CA 1.157 53.286 52.037 0.153 0.000 0.670 50 A CB -0.742 18.345 19.000 0.144 0.000 0.804 50 A HN 0.146 nan 8.150 nan 0.000 0.453 51 N N -1.037 117.747 118.700 0.140 0.000 2.349 51 N HA 0.080 4.820 4.740 0.000 0.000 0.180 51 N C 0.761 176.311 175.510 0.067 0.000 1.024 51 N CA 0.656 53.768 53.050 0.103 0.000 0.869 51 N CB 0.112 38.670 38.487 0.119 0.000 1.022 51 N HN 0.521 nan 8.380 nan 0.000 0.433 52 R N -0.149 120.412 120.500 0.102 0.000 2.561 52 R HA 0.239 4.579 4.340 0.000 0.000 0.266 52 R C -0.718 175.584 176.300 0.004 0.000 1.091 52 R CA -0.054 56.014 56.100 -0.053 0.000 0.927 52 R CB 0.907 31.068 30.300 -0.231 0.000 1.240 52 R HN 0.095 nan 8.270 nan 0.000 0.449 53 S N 1.075 116.752 115.700 -0.039 0.000 2.733 53 S HA 0.213 4.683 4.470 0.000 0.000 0.247 53 S C -0.282 174.417 174.600 0.165 0.000 1.043 53 S CA -0.250 58.058 58.200 0.179 0.000 1.066 53 S CB 0.828 64.159 63.200 0.217 0.000 1.045 53 S HN 0.165 nan 8.310 nan 0.000 0.586 54 V N 2.660 122.458 119.914 -0.193 0.000 2.448 54 V HA 0.649 4.769 4.120 0.000 0.000 0.295 54 V C -1.346 174.454 176.094 -0.491 0.000 1.025 54 V CA -0.555 61.642 62.300 -0.172 0.000 0.859 54 V CB 1.011 32.736 31.823 -0.163 0.000 0.988 54 V HN 0.407 nan 8.190 nan 0.000 0.431 55 F N 1.602 121.489 119.950 -0.105 0.000 2.556 55 F HA 0.498 5.025 4.527 0.000 0.000 0.314 55 F C -0.154 175.565 175.800 -0.135 0.000 1.106 55 F CA -0.935 57.002 58.000 -0.105 0.000 0.911 55 F CB 1.913 40.877 39.000 -0.061 0.000 1.190 55 F HN 0.435 nan 8.300 nan 0.000 0.448 56 D N 2.325 122.741 120.400 0.027 0.000 2.454 56 D HA 0.449 5.089 4.640 0.000 0.000 0.225 56 D C -0.808 175.491 176.300 -0.002 0.000 1.081 56 D CA -0.113 53.869 54.000 -0.031 0.000 0.864 56 D CB 1.415 42.174 40.800 -0.069 0.000 1.040 56 D HN 0.102 nan 8.370 nan 0.000 0.517 57 V N 2.375 122.263 119.914 -0.043 0.000 2.546 57 V HA 0.298 4.418 4.120 0.000 0.000 0.284 57 V C 0.609 176.661 176.094 -0.068 0.000 1.050 57 V CA -0.338 61.943 62.300 -0.033 0.000 0.981 57 V CB 1.640 33.407 31.823 -0.093 0.000 0.990 57 V HN 0.504 nan 8.190 nan 0.000 0.474 58 T N 6.774 121.313 114.554 -0.027 0.000 2.853 58 T HA 0.358 4.708 4.350 0.000 0.000 0.317 58 T C -2.362 172.341 174.700 0.004 0.000 1.059 58 T CA -0.900 61.183 62.100 -0.027 0.000 0.954 58 T CB 1.005 69.865 68.868 -0.013 0.000 0.994 58 T HN 0.481 nan 8.240 nan 0.000 0.479 59 P HA 0.306 nan 4.420 nan 0.000 0.270 59 P C -0.543 176.813 177.300 0.094 0.000 1.223 59 P CA -0.442 62.735 63.100 0.128 0.000 0.785 59 P CB 0.458 32.328 31.700 0.284 0.000 0.923 60 A N 2.218 125.089 122.820 0.085 0.000 2.388 60 A HA 0.216 4.536 4.320 0.000 0.000 0.257 60 A C 0.150 177.714 177.584 -0.034 0.000 1.095 60 A CA -0.272 51.768 52.037 0.006 0.000 0.791 60 A CB -0.303 18.678 19.000 -0.032 0.000 1.029 60 A HN 0.461 nan 8.150 nan 0.000 0.489 61 N N 1.148 119.825 118.700 -0.038 0.000 2.602 61 N HA 0.355 5.095 4.740 0.000 0.000 0.238 61 N C -1.198 174.254 175.510 -0.096 0.000 1.084 61 N CA 0.158 53.184 53.050 -0.041 0.000 0.952 61 N CB 1.076 39.558 38.487 -0.008 0.000 1.244 61 N HN 0.432 nan 8.380 nan 0.000 0.512 62 V N 0.966 120.762 119.914 -0.196 0.000 2.668 62 V HA 0.690 4.810 4.120 0.000 0.000 0.304 62 V C 0.730 176.690 176.094 -0.224 0.000 1.071 62 V CA 0.193 62.339 62.300 -0.256 0.000 0.894 62 V CB 0.969 32.509 31.823 -0.472 0.000 1.008 62 V HN 0.797 nan 8.190 nan 0.000 0.425 63 G N 6.318 115.068 108.800 -0.083 0.000 2.582 63 G HA2 -0.273 3.687 3.960 0.000 0.000 0.300 63 G HA3 -0.273 3.687 3.960 0.000 0.000 0.300 63 G C -0.016 174.872 174.900 -0.020 0.000 1.300 63 G CA 0.585 45.664 45.100 -0.035 0.000 0.959 63 G HN 1.239 nan 8.290 nan 0.000 0.548 64 I N 0.637 121.218 120.570 0.018 0.000 2.325 64 I HA 0.350 4.520 4.170 0.000 0.000 0.291 64 I C 0.443 176.593 176.117 0.056 0.000 1.019 64 I CA -0.622 60.689 61.300 0.019 0.000 1.302 64 I CB 1.446 39.448 38.000 0.002 0.000 1.401 64 I HN 0.288 nan 8.210 nan 0.000 0.485 65 V N 7.757 127.677 119.914 0.010 0.000 2.432 65 V HA 0.185 4.305 4.120 0.000 0.000 0.275 65 V C 0.901 176.932 176.094 -0.105 0.000 1.043 65 V CA -0.350 61.922 62.300 -0.048 0.000 0.925 65 V CB 1.195 32.953 31.823 -0.109 0.000 0.985 65 V HN 0.751 nan 8.190 nan 0.000 0.466 66 K N 2.880 123.217 120.400 -0.104 0.000 2.276 66 K HA 0.454 4.774 4.320 0.000 0.000 0.198 66 K C 0.810 177.309 176.600 -0.168 0.000 1.052 66 K CA 0.723 56.987 56.287 -0.040 0.000 0.984 66 K CB 0.735 33.298 32.500 0.105 0.000 0.836 66 K HN 0.914 nan 8.250 nan 0.000 0.490 67 G N 0.141 108.615 108.800 -0.543 0.000 2.315 67 G HA2 0.353 4.313 3.960 0.000 0.000 0.294 67 G HA3 0.353 4.313 3.960 0.000 0.000 0.294 67 G C -1.973 172.045 174.900 -1.469 0.000 1.300 67 G CA -1.020 43.404 45.100 -1.128 0.000 0.843 67 G HN -0.006 nan 8.290 nan 0.000 0.527 68 F N -0.508 118.855 119.950 -0.979 0.000 2.547 68 F HA 0.671 5.198 4.527 0.000 0.000 0.316 68 F C -0.221 175.457 175.800 -0.203 0.000 1.121 68 F CA -0.846 56.922 58.000 -0.388 0.000 0.911 68 F CB 2.361 41.233 39.000 -0.214 0.000 1.179 68 F HN 0.420 nan 8.300 nan 0.000 0.443 69 L N 4.386 125.872 121.223 0.438 0.000 2.272 69 L HA 0.720 5.060 4.340 0.000 0.000 0.289 69 L C -1.050 176.159 176.870 0.564 0.000 1.032 69 L CA -0.516 54.715 54.840 0.652 0.000 0.810 69 L CB 1.153 43.636 42.059 0.707 0.000 1.205 69 L HN 0.407 nan 8.230 nan 0.000 0.422 70 V N 5.620 125.829 119.914 0.491 0.000 2.357 70 V HA 0.396 4.516 4.120 0.000 0.000 0.284 70 V C 0.048 176.306 176.094 0.273 0.000 1.018 70 V CA -0.820 61.702 62.300 0.370 0.000 0.841 70 V CB 1.177 33.155 31.823 0.259 0.000 0.991 70 V HN 0.724 nan 8.190 nan 0.000 0.437 71 K N 4.257 124.729 120.400 0.120 0.000 2.201 71 K HA 0.685 5.005 4.320 0.000 0.000 0.278 71 K C -1.347 175.216 176.600 -0.062 0.000 1.027 71 K CA -0.352 55.714 56.287 -0.368 0.000 0.909 71 K CB 1.521 33.878 32.500 -0.239 0.000 1.062 71 K HN 0.496 nan 8.250 nan 0.000 0.465 72 V N 3.663 123.522 119.914 -0.092 0.000 2.577 72 V HA 0.335 4.455 4.120 0.000 0.000 0.303 72 V C -0.321 175.784 176.094 0.017 0.000 1.042 72 V CA -0.813 61.544 62.300 0.096 0.000 0.872 72 V CB 1.668 33.678 31.823 0.311 0.000 0.998 72 V HN 1.025 nan 8.190 nan 0.000 0.423 73 T N 1.416 115.966 114.554 -0.005 0.000 2.924 73 T HA 0.975 5.325 4.350 0.000 0.000 0.291 73 T C -0.476 174.219 174.700 -0.008 0.000 1.045 73 T CA -0.450 61.651 62.100 0.001 0.000 1.015 73 T CB 2.360 71.219 68.868 -0.014 0.000 1.103 73 T HN 1.427 nan 8.240 nan 0.000 0.496 74 A N 0.427 123.280 122.820 0.055 0.000 2.612 74 A HA 0.905 5.225 4.320 0.000 0.000 0.293 74 A C -1.089 176.573 177.584 0.130 0.000 1.075 74 A CA -0.740 51.360 52.037 0.104 0.000 0.680 74 A CB 1.138 20.307 19.000 0.282 0.000 1.279 74 A HN 1.732 nan 8.150 nan 0.000 0.411 75 A N 1.025 123.930 122.820 0.142 0.000 2.330 75 A HA 0.796 5.116 4.320 0.000 0.000 0.313 75 A C -0.908 176.748 177.584 0.121 0.000 1.124 75 A CA -0.293 51.801 52.037 0.095 0.000 0.774 75 A CB 0.519 19.545 19.000 0.044 0.000 1.198 75 A HN 0.791 nan 8.150 nan 0.000 0.465 76 I N 1.594 122.184 120.570 0.033 0.000 2.545 76 I HA 0.427 4.597 4.170 0.000 0.000 0.292 76 I C -0.341 175.695 176.117 -0.136 0.000 1.040 76 I CA -0.310 60.950 61.300 -0.066 0.000 1.068 76 I CB 2.732 40.665 38.000 -0.113 0.000 1.251 76 I HN 0.574 nan 8.210 nan 0.000 0.424 77 T N 3.998 118.451 114.554 -0.169 0.000 2.807 77 T HA 0.271 4.621 4.350 0.000 0.000 0.279 77 T C -0.391 174.155 174.700 -0.257 0.000 0.993 77 T CA -0.596 61.400 62.100 -0.172 0.000 0.970 77 T CB 1.144 69.951 68.868 -0.102 0.000 0.950 77 T HN 0.420 nan 8.240 nan 0.000 0.441 78 N N 2.801 121.361 118.700 -0.235 0.000 2.485 78 N HA 0.186 4.926 4.740 0.000 0.000 0.243 78 N C -0.033 175.396 175.510 -0.134 0.000 0.987 78 N CA -0.518 52.390 53.050 -0.236 0.000 0.940 78 N CB 0.403 38.755 38.487 -0.224 0.000 1.122 78 N HN 0.367 nan 8.380 nan 0.000 0.509 79 N N 1.545 120.174 118.700 -0.118 0.000 2.276 79 N HA -0.037 4.703 4.740 0.000 0.000 0.212 79 N C -0.339 175.140 175.510 -0.050 0.000 1.127 79 N CA -0.118 52.886 53.050 -0.076 0.000 0.834 79 N CB -0.196 38.244 38.487 -0.079 0.000 1.014 79 N HN 0.653 nan 8.380 nan 0.000 0.491 80 H N 0.289 119.294 119.070 -0.109 0.000 2.790 80 H HA 0.209 4.765 4.556 0.000 0.000 0.358 80 H C 1.319 176.609 175.328 -0.063 0.000 1.103 80 H CA 0.357 56.355 56.048 -0.082 0.000 1.426 80 H CB 1.112 30.824 29.762 -0.084 0.000 1.424 80 H HN 0.134 nan 8.280 nan 0.000 0.599 81 A N 2.557 125.168 122.820 -0.348 0.000 1.969 81 A HA -0.125 4.195 4.320 0.000 0.000 0.218 81 A C 1.858 179.459 177.584 0.027 0.000 1.169 81 A CA 2.174 54.124 52.037 -0.145 0.000 0.635 81 A CB -0.460 18.418 19.000 -0.204 0.000 0.810 81 A HN 0.888 nan 8.150 nan 0.000 0.445 82 T N -5.173 109.529 114.554 0.246 0.000 3.100 82 T HA 0.178 4.528 4.350 0.000 0.000 0.255 82 T C 0.162 174.942 174.700 0.134 0.000 0.893 82 T CA -0.261 61.943 62.100 0.172 0.000 0.882 82 T CB 0.116 69.055 68.868 0.119 0.000 1.266 82 T HN 0.201 nan 8.240 nan 0.000 0.528 83 E N 1.760 122.043 120.200 0.138 0.000 2.242 83 E HA 0.745 5.095 4.350 0.000 0.000 0.275 83 E C -0.181 176.327 176.600 -0.153 0.000 1.002 83 E CA -0.427 55.878 56.400 -0.159 0.000 0.841 83 E CB 1.927 31.348 29.700 -0.466 0.000 1.109 83 E HN 0.537 nan 8.360 nan 0.000 0.394 84 A N 1.694 124.447 122.820 -0.111 0.000 2.239 84 A HA 0.685 5.005 4.320 0.000 0.000 0.303 84 A C -0.100 177.429 177.584 -0.090 0.000 1.114 84 A CA -0.539 51.445 52.037 -0.089 0.000 0.871 84 A CB 0.735 19.706 19.000 -0.049 0.000 1.201 84 A HN 0.404 nan 8.150 nan 0.000 0.506 85 V N -4.073 115.806 119.914 -0.059 0.000 3.078 85 V HA 0.938 5.058 4.120 0.000 0.000 0.311 85 V C -0.231 175.948 176.094 0.142 0.000 1.138 85 V CA -0.329 61.986 62.300 0.026 0.000 1.007 85 V CB 1.103 32.941 31.823 0.025 0.000 1.045 85 V HN 1.867 nan 8.190 nan 0.000 0.432 86 A N 2.695 125.652 122.820 0.228 0.000 2.413 86 A HA 0.858 5.178 4.320 0.000 0.000 0.307 86 A C -0.566 177.141 177.584 0.205 0.000 1.087 86 A CA -0.979 51.202 52.037 0.240 0.000 0.750 86 A CB 1.466 20.525 19.000 0.098 0.000 1.296 86 A HN 1.084 nan 8.150 nan 0.000 0.423 87 L N 1.821 123.063 121.223 0.033 0.000 2.514 87 L HA 0.157 4.497 4.340 0.000 0.000 0.280 87 L C 1.493 178.267 176.870 -0.161 0.000 1.223 87 L CA 0.096 54.757 54.840 -0.299 0.000 0.864 87 L CB 0.520 42.433 42.059 -0.242 0.000 1.118 87 L HN 0.996 nan 8.230 nan 0.000 0.494 88 T N -2.011 112.418 114.554 -0.209 0.000 2.770 88 T HA 0.087 4.437 4.350 0.000 0.000 0.281 88 T C 0.741 175.356 174.700 -0.141 0.000 0.981 88 T CA -0.785 61.208 62.100 -0.178 0.000 0.955 88 T CB 0.777 69.505 68.868 -0.233 0.000 1.060 88 T HN 0.505 nan 8.240 nan 0.000 0.531 89 D N -0.248 120.040 120.400 -0.187 0.000 2.178 89 D HA -0.010 4.630 4.640 0.000 0.000 0.201 89 D C 1.523 177.970 176.300 0.244 0.000 0.980 89 D CA 1.039 55.021 54.000 -0.029 0.000 0.842 89 D CB -0.218 40.517 40.800 -0.107 0.000 0.948 89 D HN 0.468 nan 8.370 nan 0.000 0.472 90 F N 0.184 120.070 119.950 -0.107 0.000 2.473 90 F HA 0.242 4.769 4.527 0.000 0.000 0.294 90 F C 2.200 177.951 175.800 -0.081 0.000 1.103 90 F CA 0.445 58.419 58.000 -0.044 0.000 1.442 90 F CB -0.941 38.010 39.000 -0.083 0.000 1.097 90 F HN -0.018 nan 8.300 nan 0.000 0.547 91 G N 2.639 111.465 108.800 0.043 0.000 2.685 91 G HA2 -0.341 3.619 3.960 0.000 0.000 0.329 91 G HA3 -0.341 3.619 3.960 0.000 0.000 0.329 91 G C -1.109 173.765 174.900 -0.043 0.000 1.271 91 G CA 0.573 45.615 45.100 -0.097 0.000 1.003 91 G HN 0.208 nan 8.290 nan 0.000 0.549 92 P HA 0.037 nan 4.420 nan 0.000 0.225 92 P C 1.672 178.981 177.300 0.015 0.000 1.148 92 P CA 2.373 65.478 63.100 0.009 0.000 0.779 92 P CB -0.388 31.309 31.700 -0.004 0.000 0.780 93 A N 0.152 122.938 122.820 -0.057 0.000 2.121 93 A HA -0.115 4.205 4.320 0.000 0.000 0.218 93 A C 1.877 179.592 177.584 0.219 0.000 1.154 93 A CA 1.109 53.112 52.037 -0.058 0.000 0.679 93 A CB -1.040 17.818 19.000 -0.238 0.000 0.795 93 A HN 0.128 nan 8.150 nan 0.000 0.458 94 N N -0.353 118.474 118.700 0.211 0.000 2.314 94 N HA 0.175 4.915 4.740 0.000 0.000 0.200 94 N C 1.105 176.755 175.510 0.234 0.000 1.135 94 N CA 0.099 53.295 53.050 0.245 0.000 0.835 94 N CB 0.029 38.644 38.487 0.214 0.000 0.989 94 N HN 0.483 nan 8.380 nan 0.000 0.478 95 L N -0.306 121.087 121.223 0.284 0.000 2.141 95 L HA -0.011 4.329 4.340 0.000 0.000 0.209 95 L C 0.333 177.379 176.870 0.295 0.000 1.094 95 L CA 0.810 55.848 54.840 0.329 0.000 0.763 95 L CB 0.187 42.462 42.059 0.358 0.000 0.908 95 L HN -0.115 nan 8.230 nan 0.000 0.437 96 V N 0.030 120.046 119.914 0.169 0.000 2.370 96 V HA 0.118 4.238 4.120 0.000 0.000 0.283 96 V C 0.566 176.567 176.094 -0.156 0.000 1.023 96 V CA -0.516 61.660 62.300 -0.206 0.000 0.857 96 V CB 1.666 33.063 31.823 -0.709 0.000 0.985 96 V HN 0.187 nan 8.190 nan 0.000 0.443 97 Q N 3.550 123.269 119.800 -0.135 0.000 2.123 97 Q HA 0.199 4.539 4.340 0.000 0.000 0.196 97 Q C 0.487 176.395 176.000 -0.155 0.000 0.958 97 Q CA 1.041 56.806 55.803 -0.063 0.000 0.841 97 Q CB 0.426 29.163 28.738 -0.003 0.000 0.915 97 Q HN 0.609 nan 8.270 nan 0.000 0.455 98 R N -0.880 119.477 120.500 -0.238 0.000 2.707 98 R HA 0.598 4.938 4.340 0.000 0.000 0.272 98 R C -1.577 174.529 176.300 -0.323 0.000 1.011 98 R CA -0.466 55.483 56.100 -0.251 0.000 0.893 98 R CB 2.595 32.797 30.300 -0.162 0.000 1.233 98 R HN -0.067 nan 8.270 nan 0.000 0.464 99 V N 3.707 123.439 119.914 -0.304 0.000 2.760 99 V HA 0.667 4.787 4.120 0.000 0.000 0.309 99 V C -1.678 174.281 176.094 -0.225 0.000 1.077 99 V CA -0.642 61.474 62.300 -0.307 0.000 0.910 99 V CB 1.937 33.541 31.823 -0.365 0.000 1.008 99 V HN 0.607 nan 8.190 nan 0.000 0.424 100 I N 7.081 127.537 120.570 -0.189 0.000 2.569 100 I HA 0.487 4.657 4.170 0.000 0.000 0.290 100 I C -1.230 174.800 176.117 -0.144 0.000 1.088 100 I CA -0.428 60.764 61.300 -0.180 0.000 1.047 100 I CB 1.986 39.892 38.000 -0.157 0.000 1.237 100 I HN 0.688 nan 8.210 nan 0.000 0.421 101 Y N 6.047 126.159 120.300 -0.313 0.000 2.409 101 Y HA 0.715 5.265 4.550 0.000 0.000 0.343 101 Y C -1.739 173.989 175.900 -0.287 0.000 0.973 101 Y CA -0.853 57.102 58.100 -0.241 0.000 1.064 101 Y CB 1.365 39.695 38.460 -0.217 0.000 1.207 101 Y HN 0.464 nan 8.280 nan 0.000 0.452 102 Y N 4.107 123.859 120.300 -0.914 0.000 2.425 102 Y HA 0.307 4.857 4.550 0.000 0.000 0.344 102 Y C -0.250 175.088 175.900 -0.937 0.000 0.969 102 Y CA -1.179 56.566 58.100 -0.592 0.000 1.052 102 Y CB 1.311 39.581 38.460 -0.317 0.000 1.215 102 Y HN 0.713 nan 8.280 nan 0.000 0.451 103 D N 2.264 122.522 120.400 -0.236 0.000 2.478 103 D HA 0.251 4.891 4.640 0.000 0.000 0.269 103 D C -2.196 174.098 176.300 -0.011 0.000 1.232 103 D CA -2.233 51.724 54.000 -0.073 0.000 1.059 103 D CB 0.271 41.215 40.800 0.240 0.000 1.104 103 D HN 0.164 nan 8.370 nan 0.000 0.566 104 P HA -0.078 nan 4.420 nan 0.000 0.221 104 P C 0.065 177.382 177.300 0.028 0.000 1.145 104 P CA 1.084 64.200 63.100 0.026 0.000 0.795 104 P CB 0.096 31.823 31.700 0.046 0.000 0.775 105 D N -2.017 118.417 120.400 0.057 0.000 2.342 105 D HA 0.037 4.677 4.640 0.000 0.000 0.221 105 D C 0.372 176.704 176.300 0.053 0.000 1.101 105 D CA 0.080 54.111 54.000 0.052 0.000 0.837 105 D CB -0.671 40.170 40.800 0.069 0.000 0.938 105 D HN 0.003 nan 8.370 nan 0.000 0.508 106 N N 1.151 119.882 118.700 0.051 0.000 2.741 106 N HA -0.230 4.510 4.740 0.000 0.000 0.250 106 N C -0.316 175.307 175.510 0.188 0.000 1.115 106 N CA 0.460 53.553 53.050 0.073 0.000 0.724 106 N CB -0.889 37.589 38.487 -0.015 0.000 1.090 106 N HN 0.172 nan 8.380 nan 0.000 0.558 107 Q N 0.959 120.867 119.800 0.180 0.000 2.279 107 Q HA 0.323 4.663 4.340 0.000 0.000 0.256 107 Q C -0.104 176.020 176.000 0.207 0.000 0.937 107 Q CA -0.323 55.579 55.803 0.164 0.000 0.933 107 Q CB 0.746 29.553 28.738 0.115 0.000 1.189 107 Q HN 0.330 nan 8.270 nan 0.000 0.417 108 R N 3.804 124.351 120.500 0.078 0.000 2.390 108 R HA 0.211 4.551 4.340 0.000 0.000 0.291 108 R C -0.046 176.246 176.300 -0.014 0.000 1.070 108 R CA 0.062 56.075 56.100 -0.144 0.000 1.014 108 R CB 0.441 30.556 30.300 -0.309 0.000 1.007 108 R HN 0.869 nan 8.270 nan 0.000 0.466 109 H N 1.051 120.061 119.070 -0.101 0.000 4.661 109 H HA 0.160 4.716 4.556 0.000 0.000 0.141 109 H C 0.056 175.286 175.328 -0.163 0.000 1.436 109 H CA -0.503 55.509 56.048 -0.059 0.000 1.052 109 H CB 0.145 29.947 29.762 0.066 0.000 1.383 109 H HN 0.445 nan 8.280 nan 0.000 0.422 110 T N 1.846 116.387 114.554 -0.022 0.000 2.940 110 T HA 0.012 4.362 4.350 0.000 0.000 0.309 110 T C 0.252 174.862 174.700 -0.150 0.000 1.056 110 T CA 0.488 62.492 62.100 -0.160 0.000 1.137 110 T CB 0.365 69.099 68.868 -0.224 0.000 0.976 110 T HN 0.331 nan 8.240 nan 0.000 0.547 111 E N 2.232 122.348 120.200 -0.141 0.000 2.542 111 E HA 0.334 4.684 4.350 0.000 0.000 0.298 111 E C -1.053 175.485 176.600 -0.103 0.000 0.980 111 E CA -0.338 55.982 56.400 -0.132 0.000 0.792 111 E CB 1.447 31.080 29.700 -0.112 0.000 1.463 111 E HN 0.705 nan 8.360 nan 0.000 0.389 112 T N 0.705 115.168 114.554 -0.150 0.000 2.665 112 T HA 0.426 4.776 4.350 0.000 0.000 0.303 112 T C -0.875 173.668 174.700 -0.262 0.000 1.334 112 T CA -0.057 61.948 62.100 -0.158 0.000 1.011 112 T CB 0.933 69.762 68.868 -0.065 0.000 1.573 112 T HN 0.360 nan 8.240 nan 0.000 0.492 113 S N -0.028 115.435 115.700 -0.395 0.000 2.617 113 S HA 0.493 4.963 4.470 0.000 0.000 0.269 113 S C 1.632 175.936 174.600 -0.493 0.000 1.292 113 S CA 0.054 57.949 58.200 -0.509 0.000 1.010 113 S CB 0.882 63.525 63.200 -0.927 0.000 0.944 113 S HN 1.077 nan 8.310 nan 0.000 0.536 114 G N 1.166 109.754 108.800 -0.355 0.000 2.418 114 G HA2 -0.183 3.777 3.960 0.000 0.000 0.217 114 G HA3 -0.183 3.777 3.960 0.000 0.000 0.217 114 G C 1.328 176.209 174.900 -0.033 0.000 1.158 114 G CA 0.798 45.755 45.100 -0.237 0.000 0.771 114 G HN 0.959 nan 8.290 nan 0.000 0.545 115 W N 0.204 121.458 121.300 -0.076 0.000 2.388 115 W HA -0.045 4.615 4.660 0.000 0.000 0.294 115 W C 1.799 178.013 176.519 -0.508 0.000 1.212 115 W CA 0.879 57.980 57.345 -0.406 0.000 1.271 115 W CB -1.084 28.090 29.460 -0.477 0.000 1.126 115 W HN 0.428 nan 8.180 nan 0.000 0.535 116 H N 1.166 119.808 119.070 -0.713 0.000 2.357 116 H HA -0.175 4.381 4.556 0.000 0.000 0.301 116 H C 2.368 177.568 175.328 -0.214 0.000 1.082 116 H CA 1.744 57.523 56.048 -0.448 0.000 1.342 116 H CB -0.072 29.225 29.762 -0.776 0.000 1.389 116 H HN 0.115 nan 8.280 nan 0.000 0.511 117 L N 0.955 121.946 121.223 -0.386 0.000 2.042 117 L HA -0.198 4.142 4.340 0.000 0.000 0.210 117 L C 2.561 179.332 176.870 -0.165 0.000 1.076 117 L CA 2.387 57.037 54.840 -0.316 0.000 0.749 117 L CB -1.077 40.858 42.059 -0.207 0.000 0.893 117 L HN 0.362 nan 8.230 nan 0.000 0.432 118 H N -1.237 117.751 119.070 -0.137 0.000 2.353 118 H HA -0.192 4.364 4.556 0.000 0.000 0.300 118 H C 1.837 177.140 175.328 -0.041 0.000 1.090 118 H CA 2.222 58.183 56.048 -0.145 0.000 1.327 118 H CB -0.359 29.288 29.762 -0.192 0.000 1.383 118 H HN 0.347 nan 8.280 nan 0.000 0.508 119 F N -0.231 119.606 119.950 -0.189 0.000 2.216 119 F HA -0.109 4.418 4.527 0.000 0.000 0.300 119 F C 2.663 178.394 175.800 -0.115 0.000 1.085 119 F CA 0.887 58.820 58.000 -0.111 0.000 1.326 119 F CB -0.967 38.007 39.000 -0.044 0.000 1.027 119 F HN 0.102 nan 8.300 nan 0.000 0.497 120 V N 0.078 119.988 119.914 -0.007 0.000 2.453 120 V HA -0.271 3.849 4.120 0.000 0.000 0.247 120 V C 1.919 177.957 176.094 -0.094 0.000 1.048 120 V CA 1.828 64.107 62.300 -0.036 0.000 1.049 120 V CB -0.857 30.884 31.823 -0.137 0.000 0.672 120 V HN 0.361 nan 8.190 nan 0.000 0.457 121 N N -0.247 118.305 118.700 -0.245 0.000 2.104 121 N HA -0.188 4.552 4.740 0.000 0.000 0.190 121 N C 1.831 177.206 175.510 -0.224 0.000 1.024 121 N CA 1.814 54.594 53.050 -0.451 0.000 0.853 121 N CB -0.211 37.575 38.487 -1.169 0.000 1.008 121 N HN 0.418 nan 8.380 nan 0.000 0.424 122 T N 0.552 115.010 114.554 -0.161 0.000 2.737 122 T HA -0.084 4.266 4.350 0.000 0.000 0.265 122 T C 2.068 176.743 174.700 -0.043 0.000 1.038 122 T CA 1.175 63.257 62.100 -0.031 0.000 1.144 122 T CB -0.327 68.503 68.868 -0.064 0.000 0.866 122 T HN 0.331 nan 8.240 nan 0.000 0.434 123 A N 1.934 124.737 122.820 -0.029 0.000 1.908 123 A HA -0.148 4.172 4.320 0.000 0.000 0.218 123 A C 2.259 179.839 177.584 -0.008 0.000 1.181 123 A CA 1.379 53.364 52.037 -0.088 0.000 0.627 123 A CB -0.330 18.564 19.000 -0.176 0.000 0.818 123 A HN 0.309 nan 8.150 nan 0.000 0.445 124 K N -0.617 119.782 120.400 -0.001 0.000 2.217 124 K HA -0.132 4.188 4.320 0.000 0.000 0.202 124 K C 2.116 178.701 176.600 -0.024 0.000 1.051 124 K CA 1.367 57.643 56.287 -0.019 0.000 0.952 124 K CB -0.170 32.291 32.500 -0.065 0.000 0.736 124 K HN 0.768 nan 8.250 nan 0.000 0.453 125 Q N -0.001 119.803 119.800 0.007 0.000 2.187 125 Q HA -0.065 4.275 4.340 0.000 0.000 0.199 125 Q C 0.674 176.664 176.000 -0.017 0.000 0.957 125 Q CA 1.268 57.081 55.803 0.016 0.000 0.857 125 Q CB 0.285 29.085 28.738 0.103 0.000 0.929 125 Q HN 0.418 nan 8.270 nan 0.000 0.453 126 G N -0.542 108.242 108.800 -0.027 0.000 2.141 126 G HA2 -0.146 3.814 3.960 0.000 0.000 0.231 126 G HA3 -0.146 3.814 3.960 0.000 0.000 0.231 126 G C -0.062 174.798 174.900 -0.066 0.000 0.984 126 G CA 0.172 45.247 45.100 -0.041 0.000 0.660 126 G HN 0.839 nan 8.290 nan 0.000 0.525 127 A N -1.286 121.491 122.820 -0.071 0.000 2.583 127 A HA 0.784 5.104 4.320 0.000 0.000 0.292 127 A C -3.151 174.400 177.584 -0.055 0.000 1.045 127 A CA -0.715 51.272 52.037 -0.082 0.000 0.672 127 A CB 0.701 19.663 19.000 -0.064 0.000 1.283 127 A HN 0.170 nan 8.150 nan 0.000 0.419 128 P HA 0.132 nan 4.420 nan 0.000 0.258 128 P C -0.337 177.029 177.300 0.109 0.000 1.172 128 P CA 0.512 63.629 63.100 0.029 0.000 0.762 128 P CB -0.139 31.580 31.700 0.032 0.000 0.764 129 F N 5.759 125.717 119.950 0.012 0.000 2.580 129 F HA -0.069 4.458 4.527 0.000 0.000 0.398 129 F C 1.176 176.998 175.800 0.037 0.000 1.023 129 F CA 0.379 58.395 58.000 0.027 0.000 1.188 129 F CB -0.439 38.602 39.000 0.068 0.000 1.005 129 F HN 0.273 nan 8.300 nan 0.000 0.546 130 L N 3.571 124.441 121.223 -0.587 0.000 3.976 130 L HA -0.327 4.013 4.340 0.000 0.000 0.418 130 L C 0.651 177.373 176.870 -0.246 0.000 1.177 130 L CA 0.546 55.056 54.840 -0.549 0.000 0.968 130 L CB -2.394 39.191 42.059 -0.790 0.000 1.933 130 L HN 0.722 nan 8.230 nan 0.000 0.976 131 S N -1.841 113.778 115.700 -0.134 0.000 2.645 131 S HA 0.521 4.991 4.470 0.000 0.000 0.266 131 S C 0.318 174.870 174.600 -0.079 0.000 1.258 131 S CA -0.052 58.107 58.200 -0.068 0.000 0.990 131 S CB 2.195 65.381 63.200 -0.023 0.000 0.967 131 S HN 0.272 nan 8.310 nan 0.000 0.556 132 S N 1.691 117.361 115.700 -0.050 0.000 2.474 132 S HA 0.453 4.923 4.470 0.000 0.000 0.321 132 S C -0.050 174.529 174.600 -0.034 0.000 1.080 132 S CA -1.023 57.151 58.200 -0.044 0.000 1.106 132 S CB -0.332 62.854 63.200 -0.023 0.000 0.984 132 S HN 0.781 nan 8.310 nan 0.000 0.464 133 M N 4.229 123.801 119.600 -0.046 0.000 2.243 133 M HA 0.539 5.019 4.480 0.000 0.000 0.341 133 M C -0.905 175.377 176.300 -0.030 0.000 1.130 133 M CA -0.409 54.865 55.300 -0.042 0.000 1.162 133 M CB 0.531 33.096 32.600 -0.058 0.000 1.497 133 M HN 0.252 nan 8.290 nan 0.000 0.456 134 V N 2.922 122.823 119.914 -0.021 0.000 2.439 134 V HA 0.565 4.685 4.120 0.000 0.000 0.282 134 V C 0.505 176.589 176.094 -0.016 0.000 1.039 134 V CA -0.144 62.150 62.300 -0.010 0.000 0.913 134 V CB 1.055 32.876 31.823 -0.004 0.000 0.983 134 V HN 1.106 nan 8.190 nan 0.000 0.460 135 T N -0.137 114.411 114.554 -0.010 0.000 2.838 135 T HA 0.357 4.707 4.350 0.000 0.000 0.292 135 T C 0.264 174.967 174.700 0.004 0.000 1.113 135 T CA -0.276 61.815 62.100 -0.015 0.000 1.008 135 T CB 1.922 70.767 68.868 -0.039 0.000 1.259 135 T HN 0.618 nan 8.240 nan 0.000 0.520 136 D N -0.135 120.266 120.400 0.003 0.000 2.328 136 D HA 0.083 4.723 4.640 0.000 0.000 0.226 136 D C 0.659 176.976 176.300 0.027 0.000 1.066 136 D CA -0.194 53.813 54.000 0.013 0.000 0.861 136 D CB -0.363 40.441 40.800 0.006 0.000 0.912 136 D HN 0.389 nan 8.370 nan 0.000 0.521 137 S N 1.826 117.552 115.700 0.042 0.000 2.525 137 S HA 0.088 4.558 4.470 0.000 0.000 0.285 137 S C -1.044 173.610 174.600 0.090 0.000 1.283 137 S CA -0.923 57.327 58.200 0.084 0.000 1.072 137 S CB 0.994 64.288 63.200 0.155 0.000 0.867 137 S HN 0.095 nan 8.310 nan 0.000 0.492 138 P HA 0.077 nan 4.420 nan 0.000 0.225 138 P C 0.136 177.452 177.300 0.028 0.000 1.156 138 P CA 0.288 63.411 63.100 0.039 0.000 0.787 138 P CB -0.020 31.695 31.700 0.025 0.000 0.802 139 I N 1.116 121.716 120.570 0.050 0.000 2.648 139 I HA -0.021 4.149 4.170 0.000 0.000 0.284 139 I C 1.328 177.388 176.117 -0.095 0.000 1.153 139 I CA 0.275 61.544 61.300 -0.051 0.000 1.426 139 I CB 0.244 38.207 38.000 -0.061 0.000 1.381 139 I HN -0.273 nan 8.210 nan 0.000 0.571 140 K N 6.508 126.797 120.400 -0.184 0.000 3.000 140 K HA 0.106 4.426 4.320 0.000 0.000 0.265 140 K C -0.794 175.711 176.600 -0.158 0.000 1.260 140 K CA -0.061 56.149 56.287 -0.128 0.000 1.209 140 K CB -0.496 31.949 32.500 -0.091 0.000 1.484 140 K HN 0.358 nan 8.250 nan 0.000 0.283 141 Y N 0.542 120.831 120.300 -0.019 0.000 2.281 141 Y HA 0.339 4.889 4.550 0.000 0.000 0.337 141 Y C 1.531 177.418 175.900 -0.022 0.000 1.304 141 Y CA 0.633 58.719 58.100 -0.024 0.000 1.465 141 Y CB 0.870 39.314 38.460 -0.027 0.000 1.350 141 Y HN 0.480 nan 8.280 nan 0.000 0.575 142 G N 0.110 109.005 108.800 0.159 0.000 2.302 142 G HA2 -0.051 3.909 3.960 0.000 0.000 0.264 142 G HA3 -0.051 3.909 3.960 0.000 0.000 0.264 142 G C -1.726 173.197 174.900 0.040 0.000 1.335 142 G CA -0.856 44.289 45.100 0.075 0.000 0.982 142 G HN 0.545 nan 8.290 nan 0.000 0.473 143 D N 0.512 120.925 120.400 0.023 0.000 2.470 143 D HA 0.438 5.078 4.640 0.000 0.000 0.226 143 D C 1.354 177.661 176.300 0.012 0.000 1.196 143 D CA 0.191 54.198 54.000 0.013 0.000 0.979 143 D CB 0.742 41.549 40.800 0.013 0.000 1.059 143 D HN 0.268 nan 8.370 nan 0.000 0.515 144 V N 3.156 123.075 119.914 0.009 0.000 2.672 144 V HA -0.019 4.101 4.120 0.000 0.000 0.242 144 V C 1.873 177.970 176.094 0.004 0.000 1.059 144 V CA 0.697 62.999 62.300 0.003 0.000 1.081 144 V CB -0.089 31.732 31.823 -0.004 0.000 0.752 144 V HN 0.554 nan 8.190 nan 0.000 0.472 145 M N -0.408 119.193 119.600 0.002 0.000 2.371 145 M HA 0.288 4.768 4.480 0.000 0.000 0.246 145 M C 0.372 176.686 176.300 0.023 0.000 1.103 145 M CA 0.101 55.406 55.300 0.008 0.000 1.010 145 M CB -0.641 31.955 32.600 -0.006 0.000 1.457 145 M HN 0.377 nan 8.290 nan 0.000 0.486 146 N N 1.206 119.919 118.700 0.021 0.000 2.705 146 N HA -0.142 4.598 4.740 0.000 0.000 0.255 146 N C 1.008 176.557 175.510 0.064 0.000 1.008 146 N CA 0.246 53.319 53.050 0.038 0.000 0.742 146 N CB -1.115 37.399 38.487 0.045 0.000 0.906 146 N HN 0.147 nan 8.380 nan 0.000 0.541 147 V N -0.210 119.725 119.914 0.036 0.000 2.261 147 V HA -0.104 4.016 4.120 0.000 0.000 0.246 147 V C 1.409 177.606 176.094 0.173 0.000 1.047 147 V CA 1.560 63.895 62.300 0.058 0.000 1.015 147 V CB 0.029 31.770 31.823 -0.138 0.000 0.642 147 V HN 0.404 nan 8.190 nan 0.000 0.446 148 I N 0.411 121.032 120.570 0.084 0.000 2.418 148 I HA 0.511 4.681 4.170 0.000 0.000 0.287 148 I C -1.109 175.042 176.117 0.057 0.000 1.008 148 I CA -0.322 61.035 61.300 0.096 0.000 1.104 148 I CB 1.804 39.841 38.000 0.062 0.000 1.264 148 I HN 0.253 nan 8.210 nan 0.000 0.438 149 D N 5.416 125.853 120.400 0.062 0.000 2.654 149 D HA 0.799 5.439 4.640 0.000 0.000 0.231 149 D C -1.703 174.638 176.300 0.068 0.000 1.239 149 D CA -0.345 53.689 54.000 0.057 0.000 0.790 149 D CB 2.316 43.151 40.800 0.059 0.000 1.480 149 D HN 0.711 nan 8.370 nan 0.000 0.442 150 A N 2.155 125.019 122.820 0.073 0.000 2.547 150 A HA 0.613 4.933 4.320 0.000 0.000 0.298 150 A C -2.877 174.784 177.584 0.129 0.000 1.062 150 A CA -1.130 50.975 52.037 0.113 0.000 0.748 150 A CB 1.498 20.549 19.000 0.085 0.000 1.288 150 A HN 0.418 nan 8.150 nan 0.000 0.396 151 P HA 0.266 nan 4.420 nan 0.000 0.268 151 P C 1.005 178.428 177.300 0.205 0.000 1.204 151 P CA 0.576 63.767 63.100 0.152 0.000 0.768 151 P CB 1.246 33.017 31.700 0.117 0.000 0.842 152 A N 3.596 126.495 122.820 0.132 0.000 1.978 152 A HA -0.040 4.280 4.320 0.000 0.000 0.220 152 A C 1.120 178.818 177.584 0.191 0.000 1.170 152 A CA 1.936 54.047 52.037 0.123 0.000 0.636 152 A CB -0.983 18.060 19.000 0.072 0.000 0.810 152 A HN 0.734 nan 8.150 nan 0.000 0.448 153 T N -3.796 110.862 114.554 0.172 0.000 2.883 153 T HA 0.679 5.029 4.350 0.000 0.000 0.301 153 T C -0.859 173.859 174.700 0.031 0.000 1.158 153 T CA -0.633 61.552 62.100 0.142 0.000 1.007 153 T CB 1.519 70.426 68.868 0.064 0.000 1.186 153 T HN 0.176 nan 8.240 nan 0.000 0.499 154 I N 1.708 122.219 120.570 -0.100 0.000 2.439 154 I HA 0.569 4.739 4.170 0.000 0.000 0.283 154 I C 0.607 176.639 176.117 -0.141 0.000 1.023 154 I CA -1.130 60.054 61.300 -0.194 0.000 1.100 154 I CB 1.444 39.190 38.000 -0.423 0.000 1.238 154 I HN 1.026 nan 8.210 nan 0.000 0.445 155 A N 4.689 127.456 122.820 -0.088 0.000 2.346 155 A HA 0.711 5.031 4.320 0.000 0.000 0.252 155 A C 0.637 178.180 177.584 -0.068 0.000 1.089 155 A CA -0.255 51.744 52.037 -0.063 0.000 0.797 155 A CB 0.455 19.433 19.000 -0.038 0.000 1.047 155 A HN 0.837 nan 8.150 nan 0.000 0.494 156 A N -0.084 122.712 122.820 -0.040 0.000 2.567 156 A HA 0.458 4.778 4.320 0.000 0.000 0.240 156 A C 1.612 179.177 177.584 -0.030 0.000 1.053 156 A CA 0.914 52.942 52.037 -0.016 0.000 0.755 156 A CB -1.000 18.022 19.000 0.035 0.000 0.978 156 A HN 2.753 nan 8.150 nan 0.000 0.507 157 G N 0.655 109.429 108.800 -0.043 0.000 2.176 157 G HA2 0.154 4.114 3.960 0.000 0.000 0.253 157 G HA3 0.154 4.114 3.960 0.000 0.000 0.253 157 G C 0.505 175.373 174.900 -0.055 0.000 0.979 157 G CA 0.615 45.687 45.100 -0.046 0.000 0.641 157 G HN 2.198 nan 8.290 nan 0.000 0.530 158 A N -0.614 122.164 122.820 -0.070 0.000 2.281 158 A HA 0.889 5.209 4.320 0.000 0.000 0.329 158 A C 0.153 177.681 177.584 -0.093 0.000 1.122 158 A CA 0.500 52.494 52.037 -0.071 0.000 0.850 158 A CB 1.272 20.232 19.000 -0.067 0.000 1.207 158 A HN 0.699 nan 8.150 nan 0.000 0.495 159 T N 0.579 115.089 114.554 -0.074 0.000 2.812 159 T HA 0.625 4.975 4.350 0.000 0.000 0.282 159 T C 0.161 174.826 174.700 -0.059 0.000 0.990 159 T CA 0.017 62.073 62.100 -0.073 0.000 0.960 159 T CB 1.527 70.369 68.868 -0.045 0.000 0.948 159 T HN 1.052 nan 8.240 nan 0.000 0.438 160 G N 1.881 110.639 108.800 -0.070 0.000 2.432 160 G HA2 0.658 4.618 3.960 0.000 0.000 0.331 160 G HA3 0.658 4.618 3.960 0.000 0.000 0.331 160 G C -0.958 173.956 174.900 0.023 0.000 1.170 160 G CA -0.609 44.476 45.100 -0.025 0.000 0.943 160 G HN 0.488 nan 8.290 nan 0.000 0.483 161 E N 0.246 120.476 120.200 0.050 0.000 2.183 161 E HA 0.560 4.910 4.350 0.000 0.000 0.271 161 E C -0.979 175.678 176.600 0.095 0.000 0.919 161 E CA -0.579 55.860 56.400 0.065 0.000 0.781 161 E CB 2.471 32.198 29.700 0.045 0.000 1.140 161 E HN 0.144 nan 8.360 nan 0.000 0.402 162 L N 1.105 122.395 121.223 0.111 0.000 2.370 162 L HA 0.525 4.865 4.340 0.000 0.000 0.266 162 L C -0.012 176.915 176.870 0.095 0.000 1.002 162 L CA -0.616 54.297 54.840 0.122 0.000 0.818 162 L CB 2.077 44.239 42.059 0.172 0.000 1.325 162 L HN 0.548 nan 8.230 nan 0.000 0.418 163 T N -0.209 114.396 114.554 0.086 0.000 2.916 163 T HA 0.840 5.190 4.350 0.000 0.000 0.298 163 T C -0.718 174.021 174.700 0.065 0.000 1.031 163 T CA -0.584 61.559 62.100 0.072 0.000 0.993 163 T CB 1.765 70.697 68.868 0.107 0.000 1.045 163 T HN 0.465 nan 8.240 nan 0.000 0.454 164 M N 2.531 122.137 119.600 0.010 0.000 2.470 164 M HA 0.713 5.193 4.480 0.000 0.000 0.285 164 M C -2.479 173.756 176.300 -0.108 0.000 1.213 164 M CA -0.834 54.448 55.300 -0.030 0.000 0.901 164 M CB 1.925 34.482 32.600 -0.073 0.000 1.718 164 M HN 0.777 nan 8.290 nan 0.000 0.469 165 Y N 2.542 122.801 120.300 -0.069 0.000 2.462 165 Y HA 0.707 5.257 4.550 0.000 0.000 0.346 165 Y C -1.562 174.372 175.900 0.056 0.000 0.976 165 Y CA -0.349 57.821 58.100 0.116 0.000 1.044 165 Y CB 2.104 40.691 38.460 0.212 0.000 1.230 165 Y HN 0.621 nan 8.280 nan 0.000 0.455 166 Y N 1.342 121.928 120.300 0.476 0.000 2.477 166 Y HA 0.266 4.816 4.550 0.000 0.000 0.347 166 Y C -0.952 175.166 175.900 0.364 0.000 0.981 166 Y CA -1.513 56.768 58.100 0.301 0.000 1.033 166 Y CB 1.948 40.468 38.460 0.099 0.000 1.245 166 Y HN 0.648 nan 8.280 nan 0.000 0.455 167 W N 5.252 126.640 121.300 0.147 0.000 2.329 167 W HA 0.656 5.316 4.660 0.000 0.000 0.312 167 W C -1.845 174.697 176.519 0.039 0.000 1.054 167 W CA -1.013 56.408 57.345 0.125 0.000 1.245 167 W CB 1.401 30.890 29.460 0.050 0.000 1.255 167 W HN 0.306 nan 8.180 nan 0.000 0.436 168 V N 9.447 129.077 119.914 -0.474 0.000 2.334 168 V HA 0.184 4.304 4.120 0.000 0.000 0.267 168 V C -1.596 173.995 176.094 -0.839 0.000 1.040 168 V CA -1.559 60.464 62.300 -0.462 0.000 0.866 168 V CB 0.890 32.575 31.823 -0.231 0.000 1.019 168 V HN 0.367 nan 8.190 nan 0.000 0.468 169 P HA 0.392 nan 4.420 nan 0.000 0.282 169 P C 0.046 177.219 177.300 -0.212 0.000 1.249 169 P CA -0.302 62.598 63.100 -0.333 0.000 0.806 169 P CB 2.499 34.323 31.700 0.206 0.000 0.984 170 L N 1.330 122.477 121.223 -0.127 0.000 2.675 170 L HA 0.326 4.666 4.340 0.000 0.000 0.178 170 L C 1.370 178.363 176.870 0.205 0.000 1.135 170 L CA 0.103 54.892 54.840 -0.084 0.000 0.855 170 L CB -0.791 41.093 42.059 -0.292 0.000 1.235 170 L HN 0.323 nan 8.230 nan 0.000 0.499 171 A N -0.919 121.996 122.820 0.158 0.000 2.407 171 A HA -0.007 4.313 4.320 0.000 0.000 0.248 171 A C 0.515 178.265 177.584 0.277 0.000 1.082 171 A CA 0.015 52.170 52.037 0.197 0.000 0.785 171 A CB -0.003 19.074 19.000 0.129 0.000 1.020 171 A HN 0.357 nan 8.150 nan 0.000 0.489 172 Y N 2.261 122.565 120.300 0.006 0.000 2.200 172 Y HA -0.010 4.540 4.550 0.000 0.000 0.290 172 Y C 1.273 177.141 175.900 -0.053 0.000 1.137 172 Y CA 1.727 59.662 58.100 -0.274 0.000 1.163 172 Y CB 0.008 38.324 38.460 -0.239 0.000 0.988 172 Y HN 0.876 nan 8.280 nan 0.000 0.518 173 S N -2.126 113.548 115.700 -0.043 0.000 2.790 173 S HA 0.250 4.720 4.470 0.000 0.000 0.292 173 S C 0.492 175.075 174.600 -0.028 0.000 1.197 173 S CA -0.298 57.832 58.200 -0.116 0.000 0.851 173 S CB 1.261 64.370 63.200 -0.152 0.000 1.217 173 S HN 0.035 nan 8.310 nan 0.000 0.526 174 E N 0.659 120.813 120.200 -0.077 0.000 2.204 174 E HA -0.011 4.339 4.350 0.000 0.000 0.194 174 E C 1.588 178.163 176.600 -0.042 0.000 0.989 174 E CA 2.203 58.559 56.400 -0.073 0.000 0.824 174 E CB -0.324 29.304 29.700 -0.120 0.000 0.756 174 E HN 0.791 nan 8.360 nan 0.000 0.477 175 T N -3.217 111.325 114.554 -0.021 0.000 2.985 175 T HA 0.111 4.461 4.350 0.000 0.000 0.254 175 T C 0.263 174.976 174.700 0.021 0.000 1.021 175 T CA -0.086 62.010 62.100 -0.006 0.000 0.957 175 T CB 0.175 69.038 68.868 -0.007 0.000 1.047 175 T HN -0.057 nan 8.240 nan 0.000 0.511 176 D N 1.239 121.674 120.400 0.058 0.000 2.441 176 D HA 0.310 4.950 4.640 0.000 0.000 0.231 176 D C 0.647 176.990 176.300 0.072 0.000 1.073 176 D CA -0.717 53.331 54.000 0.080 0.000 0.850 176 D CB 0.956 41.870 40.800 0.190 0.000 1.062 176 D HN 0.205 nan 8.370 nan 0.000 0.524 177 L N 2.547 123.784 121.223 0.023 0.000 2.645 177 L HA 0.078 4.418 4.340 0.000 0.000 0.235 177 L C 0.752 177.621 176.870 -0.002 0.000 1.150 177 L CA 0.195 55.047 54.840 0.020 0.000 0.911 177 L CB -0.385 41.676 42.059 0.004 0.000 1.077 177 L HN 0.264 nan 8.230 nan 0.000 0.438 178 T N 0.759 115.279 114.554 -0.058 0.000 2.871 178 T HA 0.246 4.596 4.350 0.000 0.000 0.296 178 T C 1.241 175.920 174.700 -0.034 0.000 0.998 178 T CA 1.012 62.999 62.100 -0.189 0.000 1.162 178 T CB 0.905 69.439 68.868 -0.556 0.000 0.947 178 T HN 0.622 nan 8.240 nan 0.000 0.536 179 G N 2.053 110.860 108.800 0.013 0.000 2.194 179 G HA2 -0.088 3.872 3.960 0.000 0.000 0.236 179 G HA3 -0.088 3.872 3.960 0.000 0.000 0.236 179 G C 0.366 175.372 174.900 0.177 0.000 0.987 179 G CA -0.046 45.165 45.100 0.185 0.000 0.635 179 G HN 1.147 nan 8.290 nan 0.000 0.520 180 A N -0.494 122.385 122.820 0.099 0.000 2.386 180 A HA 0.654 4.974 4.320 0.000 0.000 0.246 180 A C 0.393 178.018 177.584 0.067 0.000 1.089 180 A CA 0.784 52.855 52.037 0.056 0.000 0.790 180 A CB 0.862 19.882 19.000 0.034 0.000 1.042 180 A HN 1.207 nan 8.150 nan 0.000 0.497 181 V N 1.609 121.541 119.914 0.029 0.000 2.487 181 V HA 0.319 4.439 4.120 0.000 0.000 0.298 181 V C -0.575 175.550 176.094 0.050 0.000 1.028 181 V CA -0.505 61.834 62.300 0.064 0.000 0.860 181 V CB 1.411 33.273 31.823 0.065 0.000 0.991 181 V HN 0.778 nan 8.190 nan 0.000 0.427 182 L N 5.395 126.655 121.223 0.061 0.000 2.283 182 L HA 0.706 5.046 4.340 0.000 0.000 0.287 182 L C 0.497 177.397 176.870 0.051 0.000 1.073 182 L CA 0.152 55.017 54.840 0.042 0.000 0.822 182 L CB 0.741 42.829 42.059 0.048 0.000 1.186 182 L HN 0.740 nan 8.230 nan 0.000 0.436 183 A N 5.051 127.890 122.820 0.032 0.000 2.786 183 A HA 0.394 4.715 4.320 0.000 0.000 0.346 183 A C 0.211 177.805 177.584 0.016 0.000 1.265 183 A CA -0.360 51.696 52.037 0.032 0.000 0.858 183 A CB -0.590 18.430 19.000 0.034 0.000 1.118 183 A HN 0.901 nan 8.150 nan 0.000 0.482 184 N N 0.447 119.171 118.700 0.040 0.000 2.299 184 N HA 0.180 4.920 4.740 0.000 0.000 0.246 184 N C -0.927 174.617 175.510 0.056 0.000 1.254 184 N CA -0.271 52.810 53.050 0.053 0.000 0.879 184 N CB 1.128 39.675 38.487 0.102 0.000 1.214 184 N HN 0.122 nan 8.380 nan 0.000 0.510 185 V N 2.434 122.373 119.914 0.042 0.000 2.270 185 V HA 0.247 4.367 4.120 0.000 0.000 0.263 185 V C -1.337 174.771 176.094 0.023 0.000 1.066 185 V CA -1.382 60.939 62.300 0.035 0.000 0.857 185 V CB 1.067 32.910 31.823 0.034 0.000 1.099 185 V HN 0.034 nan 8.190 nan 0.000 0.476 186 P HA -0.243 nan 4.420 nan 0.000 0.222 186 P C 1.171 178.475 177.300 0.007 0.000 1.154 186 P CA 1.638 64.746 63.100 0.013 0.000 0.874 186 P CB 0.215 31.924 31.700 0.015 0.000 0.787 187 Q N -2.141 117.662 119.800 0.006 0.000 2.247 187 Q HA 0.181 4.521 4.340 0.000 0.000 0.211 187 Q C -0.144 175.853 176.000 -0.005 0.000 0.861 187 Q CA 0.058 55.861 55.803 -0.001 0.000 0.949 187 Q CB 0.501 29.238 28.738 -0.001 0.000 1.115 187 Q HN 0.098 nan 8.270 nan 0.000 0.507 188 S N 2.315 118.014 115.700 -0.001 0.000 2.520 188 S HA 0.216 4.686 4.470 0.000 0.000 0.324 188 S C -0.406 174.189 174.600 -0.008 0.000 1.069 188 S CA -0.721 57.476 58.200 -0.005 0.000 1.121 188 S CB 0.483 63.686 63.200 0.006 0.000 0.971 188 S HN 0.183 nan 8.310 nan 0.000 0.463 189 K N 2.810 123.195 120.400 -0.025 0.000 2.118 189 K HA 0.408 4.728 4.320 0.000 0.000 0.264 189 K C -0.382 176.187 176.600 -0.053 0.000 1.000 189 K CA -0.767 55.502 56.287 -0.031 0.000 0.929 189 K CB 0.978 33.454 32.500 -0.041 0.000 1.021 189 K HN 0.432 nan 8.250 nan 0.000 0.463 190 Q N 1.040 120.813 119.800 -0.045 0.000 2.199 190 Q HA 0.366 4.706 4.340 0.000 0.000 0.232 190 Q C -0.653 175.252 176.000 -0.159 0.000 0.969 190 Q CA -0.757 54.980 55.803 -0.111 0.000 0.925 190 Q CB 1.345 30.093 28.738 0.018 0.000 1.198 190 Q HN 0.442 nan 8.270 nan 0.000 0.494 191 R N 0.865 121.198 120.500 -0.278 0.000 2.515 191 R HA 0.401 4.741 4.340 0.000 0.000 0.291 191 R C -1.744 174.424 176.300 -0.220 0.000 1.046 191 R CA -0.772 55.210 56.100 -0.197 0.000 0.914 191 R CB 1.328 31.536 30.300 -0.153 0.000 1.191 191 R HN 0.356 nan 8.270 nan 0.000 0.435 192 L N 3.514 124.620 121.223 -0.194 0.000 2.324 192 L HA 0.397 4.737 4.340 0.000 0.000 0.274 192 L C -0.702 176.057 176.870 -0.184 0.000 1.012 192 L CA -0.223 54.488 54.840 -0.216 0.000 0.859 192 L CB 1.038 42.834 42.059 -0.439 0.000 1.224 192 L HN 0.426 nan 8.230 nan 0.000 0.429 193 K N 5.625 125.945 120.400 -0.135 0.000 2.227 193 K HA 0.544 4.864 4.320 0.000 0.000 0.280 193 K C -1.463 175.003 176.600 -0.223 0.000 1.041 193 K CA -0.494 55.713 56.287 -0.133 0.000 0.905 193 K CB 0.666 33.130 32.500 -0.060 0.000 1.068 193 K HN 0.687 nan 8.250 nan 0.000 0.470 194 L N 4.532 125.596 121.223 -0.266 0.000 2.325 194 L HA 0.364 4.704 4.340 0.000 0.000 0.281 194 L C -0.489 176.128 176.870 -0.422 0.000 1.004 194 L CA -0.600 53.951 54.840 -0.482 0.000 0.823 194 L CB 1.797 43.438 42.059 -0.698 0.000 1.236 194 L HN 0.609 nan 8.230 nan 0.000 0.415 195 E N 3.791 123.726 120.200 -0.441 0.000 2.114 195 E HA 0.390 4.740 4.350 0.000 0.000 0.266 195 E C -1.105 175.316 176.600 -0.299 0.000 0.896 195 E CA -0.464 55.792 56.400 -0.239 0.000 0.750 195 E CB 1.434 31.046 29.700 -0.147 0.000 1.121 195 E HN 0.256 nan 8.360 nan 0.000 0.413 196 F N 1.305 121.276 119.950 0.036 0.000 2.370 196 F HA 0.403 4.930 4.527 0.000 0.000 0.319 196 F C 1.110 176.932 175.800 0.036 0.000 1.129 196 F CA -0.732 57.302 58.000 0.057 0.000 1.109 196 F CB 0.651 39.761 39.000 0.184 0.000 1.262 196 F HN 0.396 nan 8.300 nan 0.000 0.534 197 A N 1.661 124.619 122.820 0.231 0.000 2.406 197 A HA 0.436 4.756 4.320 0.000 0.000 0.243 197 A C -0.255 177.377 177.584 0.079 0.000 1.082 197 A CA -0.263 51.871 52.037 0.163 0.000 0.786 197 A CB -0.088 19.062 19.000 0.249 0.000 1.029 197 A HN 0.857 nan 8.150 nan 0.000 0.495 198 N N -0.630 118.186 118.700 0.195 0.000 3.102 198 N HA 0.234 4.974 4.740 0.000 0.000 0.299 198 N C -0.045 175.715 175.510 0.416 0.000 1.482 198 N CA -0.822 52.376 53.050 0.248 0.000 0.785 198 N CB 0.102 38.701 38.487 0.186 0.000 1.680 198 N HN 0.293 nan 8.380 nan 0.000 0.594 199 N N -0.295 118.678 118.700 0.454 0.000 2.272 199 N HA -0.165 4.575 4.740 0.000 0.000 0.185 199 N C 0.887 176.580 175.510 0.306 0.000 1.014 199 N CA 1.082 54.413 53.050 0.468 0.000 0.870 199 N CB -0.605 38.142 38.487 0.433 0.000 0.975 199 N HN 0.682 nan 8.380 nan 0.000 0.433 200 N N 0.300 119.126 118.700 0.211 0.000 2.135 200 N HA -0.106 4.634 4.740 0.000 0.000 0.186 200 N C 1.696 177.268 175.510 0.103 0.000 1.027 200 N CA 2.055 55.197 53.050 0.154 0.000 0.849 200 N CB -0.417 38.144 38.487 0.125 0.000 1.002 200 N HN 0.312 nan 8.380 nan 0.000 0.425 201 T N -2.834 111.771 114.554 0.085 0.000 2.942 201 T HA 0.161 4.511 4.350 0.000 0.000 0.265 201 T C 1.854 176.531 174.700 -0.038 0.000 1.062 201 T CA 0.932 63.063 62.100 0.052 0.000 1.139 201 T CB -0.524 68.395 68.868 0.085 0.000 0.883 201 T HN 0.209 nan 8.240 nan 0.000 0.468 202 A N 0.583 123.284 122.820 -0.198 0.000 2.067 202 A HA 0.406 4.726 4.320 0.000 0.000 0.217 202 A C 0.272 177.410 177.584 -0.743 0.000 1.156 202 A CA 0.122 51.827 52.037 -0.554 0.000 0.683 202 A CB -0.406 18.047 19.000 -0.912 0.000 0.808 202 A HN 0.526 nan 8.150 nan 0.000 0.455 203 F N -0.529 119.473 119.950 0.088 0.000 2.449 203 F HA 0.671 5.198 4.527 0.000 0.000 0.342 203 F C 0.269 176.100 175.800 0.052 0.000 1.127 203 F CA -1.488 56.549 58.000 0.062 0.000 0.975 203 F CB 1.423 40.440 39.000 0.029 0.000 1.146 203 F HN 0.082 nan 8.300 nan 0.000 0.444 204 A N 2.094 125.027 122.820 0.188 0.000 2.318 204 A HA 0.872 5.192 4.320 0.000 0.000 0.324 204 A C -0.147 177.494 177.584 0.094 0.000 1.170 204 A CA -0.566 51.537 52.037 0.109 0.000 0.810 204 A CB 0.650 19.681 19.000 0.052 0.000 1.198 204 A HN 0.943 nan 8.150 nan 0.000 0.484 205 A N 1.666 124.530 122.820 0.072 0.000 2.346 205 A HA 0.531 4.851 4.320 0.000 0.000 0.252 205 A C 0.438 178.039 177.584 0.028 0.000 1.089 205 A CA -0.291 51.773 52.037 0.045 0.000 0.797 205 A CB -0.023 19.002 19.000 0.042 0.000 1.047 205 A HN 1.206 nan 8.150 nan 0.000 0.494 206 V N 1.074 120.994 119.914 0.011 0.000 2.694 206 V HA 0.356 4.476 4.120 0.000 0.000 0.306 206 V C 1.724 177.822 176.094 0.008 0.000 1.054 206 V CA 1.863 64.166 62.300 0.005 0.000 1.161 206 V CB 0.063 31.882 31.823 -0.006 0.000 0.916 206 V HN 1.975 nan 8.190 nan 0.000 0.490 207 G N 3.212 112.016 108.800 0.006 0.000 2.234 207 G HA2 -0.157 3.803 3.960 0.000 0.000 0.260 207 G HA3 -0.157 3.803 3.960 0.000 0.000 0.260 207 G C 0.430 175.335 174.900 0.008 0.000 0.987 207 G CA 0.341 45.443 45.100 0.003 0.000 0.625 207 G HN 1.528 nan 8.290 nan 0.000 0.532 208 A N -0.208 122.622 122.820 0.017 0.000 2.271 208 A HA 0.647 4.967 4.320 0.000 0.000 0.288 208 A C 0.526 178.126 177.584 0.027 0.000 1.094 208 A CA 0.128 52.178 52.037 0.023 0.000 0.828 208 A CB 0.376 19.397 19.000 0.034 0.000 1.091 208 A HN 0.531 nan 8.150 nan 0.000 0.493 209 N N 1.231 119.950 118.700 0.033 0.000 2.431 209 N HA 0.128 4.868 4.740 0.000 0.000 0.265 209 N C -1.682 173.848 175.510 0.034 0.000 1.184 209 N CA -1.450 51.634 53.050 0.057 0.000 0.943 209 N CB 0.981 39.503 38.487 0.059 0.000 1.080 209 N HN 0.346 nan 8.380 nan 0.000 0.477 210 P HA -0.035 nan 4.420 nan 0.000 0.249 210 P C 1.551 178.672 177.300 -0.298 0.000 1.229 210 P CA -0.088 62.935 63.100 -0.128 0.000 0.788 210 P CB 0.456 32.055 31.700 -0.168 0.000 1.072 211 L N 1.561 122.624 121.223 -0.266 0.000 2.010 211 L HA -0.202 4.138 4.340 0.000 0.000 0.219 211 L C 1.713 178.394 176.870 -0.316 0.000 1.077 211 L CA 2.193 56.767 54.840 -0.444 0.000 0.773 211 L CB -1.036 40.986 42.059 -0.062 0.000 0.892 211 L HN -0.057 nan 8.230 nan 0.000 0.436 212 E N -0.671 119.491 120.200 -0.063 0.000 2.481 212 E HA 0.312 4.662 4.350 0.000 0.000 0.198 212 E C 0.475 177.102 176.600 0.044 0.000 1.027 212 E CA 0.170 56.619 56.400 0.081 0.000 0.900 212 E CB 0.214 30.004 29.700 0.149 0.000 0.993 212 E HN 0.586 nan 8.360 nan 0.000 0.482 213 A N 0.589 123.383 122.820 -0.042 0.000 2.271 213 A HA 0.396 4.716 4.320 0.000 0.000 0.288 213 A C 0.782 178.321 177.584 -0.076 0.000 1.094 213 A CA -0.358 51.645 52.037 -0.056 0.000 0.828 213 A CB 0.487 19.459 19.000 -0.048 0.000 1.091 213 A HN 0.123 nan 8.150 nan 0.000 0.493 214 I N -1.383 119.128 120.570 -0.099 0.000 3.039 214 I HA 0.117 4.287 4.170 0.000 0.000 0.270 214 I C -0.395 175.514 176.117 -0.346 0.000 1.150 214 I CA 0.656 61.859 61.300 -0.162 0.000 1.448 214 I CB 0.009 37.964 38.000 -0.074 0.000 1.197 214 I HN 0.581 nan 8.210 nan 0.000 0.450 215 Y N 0.427 120.751 120.300 0.039 0.000 2.499 215 Y HA 0.563 5.113 4.550 0.000 0.000 0.347 215 Y C -0.269 175.692 175.900 0.102 0.000 0.987 215 Y CA -0.795 57.367 58.100 0.104 0.000 1.044 215 Y CB 1.722 40.306 38.460 0.206 0.000 1.245 215 Y HN -0.065 nan 8.280 nan 0.000 0.461 216 Q N 1.529 121.451 119.800 0.203 0.000 2.331 216 Q HA 0.762 5.102 4.340 0.000 0.000 0.272 216 Q C -1.012 175.041 176.000 0.090 0.000 1.062 216 Q CA -0.635 55.239 55.803 0.118 0.000 0.806 216 Q CB 2.549 31.311 28.738 0.040 0.000 1.312 216 Q HN 0.968 nan 8.270 nan 0.000 0.431 217 G N 0.479 109.309 108.800 0.049 0.000 2.316 217 G HA2 0.381 4.341 3.960 0.000 0.000 0.296 217 G HA3 0.381 4.341 3.960 0.000 0.000 0.296 217 G C -0.372 174.494 174.900 -0.057 0.000 1.399 217 G CA -0.136 44.962 45.100 -0.003 0.000 0.833 217 G HN 0.679 nan 8.290 nan 0.000 0.565 218 A N -0.859 121.896 122.820 -0.109 0.000 2.178 218 A HA 0.355 4.675 4.320 0.000 0.000 0.218 218 A C 2.152 179.503 177.584 -0.389 0.000 1.157 218 A CA 2.515 54.441 52.037 -0.185 0.000 0.689 218 A CB -0.366 18.529 19.000 -0.175 0.000 0.787 218 A HN 1.912 nan 8.150 nan 0.000 0.465 219 G N -1.714 106.865 108.800 -0.369 0.000 3.189 219 G HA2 0.336 4.296 3.960 0.000 0.000 0.225 219 G HA3 0.336 4.296 3.960 0.000 0.000 0.225 219 G C 1.306 176.109 174.900 -0.161 0.000 1.159 219 G CA 0.835 45.664 45.100 -0.450 0.000 0.763 219 G HN 0.582 nan 8.290 nan 0.000 0.549 220 A N 1.542 124.304 122.820 -0.097 0.000 1.892 220 A HA 0.066 4.386 4.320 0.000 0.000 0.218 220 A C 2.769 180.340 177.584 -0.021 0.000 1.188 220 A CA 2.345 54.365 52.037 -0.027 0.000 0.631 220 A CB -0.776 18.271 19.000 0.080 0.000 0.822 220 A HN 0.830 nan 8.150 nan 0.000 0.447 221 A N -0.726 122.113 122.820 0.033 0.000 2.024 221 A HA -0.166 4.154 4.320 0.000 0.000 0.220 221 A C 1.371 178.963 177.584 0.013 0.000 1.164 221 A CA 1.798 53.866 52.037 0.052 0.000 0.643 221 A CB -0.359 18.687 19.000 0.077 0.000 0.806 221 A HN 0.491 nan 8.150 nan 0.000 0.451 222 D N -1.211 119.188 120.400 -0.002 0.000 2.388 222 D HA 0.185 4.825 4.640 0.000 0.000 0.221 222 D C -0.385 175.801 176.300 -0.191 0.000 1.133 222 D CA -0.028 53.939 54.000 -0.055 0.000 0.831 222 D CB -0.126 40.670 40.800 -0.005 0.000 0.962 222 D HN 0.283 nan 8.370 nan 0.000 0.502 223 C N 1.150 120.216 119.300 -0.389 0.000 2.401 223 C HA 0.473 4.933 4.460 0.000 0.000 0.365 223 C C 0.606 175.168 174.990 -0.713 0.000 1.250 223 C CA -0.473 58.070 59.018 -0.792 0.000 2.131 223 C CB 0.805 27.580 27.740 -1.607 0.000 2.445 223 C HN 0.205 nan 8.230 nan 0.000 0.550 224 E N 0.618 120.518 120.200 -0.500 0.000 2.343 224 E HA 0.373 4.723 4.350 0.000 0.000 0.278 224 E C -1.412 175.204 176.600 0.026 0.000 0.910 224 E CA -0.539 55.814 56.400 -0.079 0.000 0.757 224 E CB 1.511 31.213 29.700 0.004 0.000 1.218 224 E HN 0.443 nan 8.360 nan 0.000 0.435 225 F N 1.787 121.887 119.950 0.250 0.000 2.459 225 F HA 0.064 4.591 4.527 0.000 0.000 0.346 225 F C 1.799 177.637 175.800 0.064 0.000 1.128 225 F CA 0.342 58.445 58.000 0.172 0.000 1.268 225 F CB 0.715 39.800 39.000 0.141 0.000 1.161 225 F HN 0.492 nan 8.300 nan 0.000 0.583 226 E N 1.118 121.452 120.200 0.223 0.000 2.201 226 E HA 0.040 4.390 4.350 0.000 0.000 0.193 226 E C -0.155 176.482 176.600 0.062 0.000 0.957 226 E CA 0.589 57.050 56.400 0.103 0.000 0.858 226 E CB 0.329 30.059 29.700 0.049 0.000 0.816 226 E HN 0.813 nan 8.360 nan 0.000 0.475 227 E N -0.559 119.670 120.200 0.049 0.000 2.403 227 E HA 0.501 4.851 4.350 0.000 0.000 0.280 227 E C -1.151 175.292 176.600 -0.262 0.000 1.101 227 E CA -0.528 55.786 56.400 -0.145 0.000 0.856 227 E CB 0.928 30.540 29.700 -0.147 0.000 1.303 227 E HN -0.132 nan 8.360 nan 0.000 0.441 228 I N 0.889 121.051 120.570 -0.681 0.000 2.686 228 I HA 0.510 4.680 4.170 0.000 0.000 0.295 228 I C -0.966 174.616 176.117 -0.893 0.000 1.114 228 I CA -0.856 59.969 61.300 -0.791 0.000 1.038 228 I CB 2.407 39.712 38.000 -1.159 0.000 1.238 228 I HN 0.535 nan 8.210 nan 0.000 0.420 229 S N 3.590 118.995 115.700 -0.492 0.000 2.548 229 S HA 0.725 5.195 4.470 0.000 0.000 0.286 229 S C -1.511 172.981 174.600 -0.180 0.000 1.098 229 S CA -0.586 57.398 58.200 -0.361 0.000 0.930 229 S CB 1.973 65.031 63.200 -0.235 0.000 1.070 229 S HN 0.515 nan 8.310 nan 0.000 0.480 230 Y N -1.083 119.121 120.300 -0.159 0.000 2.553 230 Y HA 0.860 5.410 4.550 0.000 0.000 0.347 230 Y C -0.904 174.969 175.900 -0.045 0.000 1.019 230 Y CA -0.889 57.182 58.100 -0.048 0.000 1.032 230 Y CB 1.148 39.658 38.460 0.083 0.000 1.284 230 Y HN 0.421 nan 8.280 nan 0.000 0.466 231 T N 3.028 117.712 114.554 0.216 0.000 2.937 231 T HA 0.509 4.859 4.350 0.000 0.000 0.297 231 T C -1.426 173.370 174.700 0.158 0.000 0.991 231 T CA -0.643 61.501 62.100 0.073 0.000 0.990 231 T CB 1.396 70.246 68.868 -0.030 0.000 0.991 231 T HN 0.623 nan 8.240 nan 0.000 0.440 232 V N 4.231 124.217 119.914 0.119 0.000 2.394 232 V HA 0.473 4.593 4.120 0.000 0.000 0.282 232 V C -1.089 175.035 176.094 0.049 0.000 1.031 232 V CA -0.733 61.663 62.300 0.159 0.000 0.881 232 V CB 0.723 32.633 31.823 0.145 0.000 0.982 232 V HN 0.802 nan 8.190 nan 0.000 0.451 233 Y N 3.007 123.488 120.300 0.303 0.000 2.352 233 Y HA 0.503 5.053 4.550 0.000 0.000 0.339 233 Y C 0.299 176.394 175.900 0.326 0.000 0.992 233 Y CA -0.365 57.909 58.100 0.290 0.000 1.100 233 Y CB 1.699 40.323 38.460 0.272 0.000 1.192 233 Y HN 0.559 nan 8.280 nan 0.000 0.458 234 Q N 2.090 122.152 119.800 0.437 0.000 2.290 234 Q HA 0.445 4.785 4.340 0.000 0.000 0.259 234 Q C -0.924 175.224 176.000 0.248 0.000 0.941 234 Q CA -0.559 55.408 55.803 0.272 0.000 0.912 234 Q CB 1.331 30.271 28.738 0.337 0.000 1.244 234 Q HN 0.662 nan 8.270 nan 0.000 0.441 235 S N 4.198 119.941 115.700 0.072 0.000 2.442 235 S HA 0.625 5.095 4.470 0.000 0.000 0.297 235 S C -1.391 173.270 174.600 0.102 0.000 1.131 235 S CA -0.355 57.913 58.200 0.113 0.000 1.092 235 S CB 0.220 63.595 63.200 0.291 0.000 0.998 235 S HN 0.559 nan 8.310 nan 0.000 0.478 236 Y N 2.090 122.378 120.300 -0.021 0.000 2.705 236 Y HA 0.712 5.262 4.550 0.000 0.000 0.332 236 Y C -1.884 174.003 175.900 -0.022 0.000 1.221 236 Y CA -1.560 56.516 58.100 -0.039 0.000 1.059 236 Y CB 0.819 39.257 38.460 -0.037 0.000 1.298 236 Y HN 0.403 nan 8.280 nan 0.000 0.459 237 L N 2.399 123.712 121.223 0.150 0.000 2.313 237 L HA 0.485 4.825 4.340 0.000 0.000 0.283 237 L C -0.945 176.028 176.870 0.171 0.000 1.013 237 L CA -0.555 54.315 54.840 0.049 0.000 0.816 237 L CB 1.441 43.507 42.059 0.010 0.000 1.236 237 L HN 0.667 nan 8.230 nan 0.000 0.419 238 D N 1.610 122.091 120.400 0.136 0.000 2.442 238 D HA 0.250 4.890 4.640 0.000 0.000 0.254 238 D C -0.338 176.022 176.300 0.100 0.000 1.069 238 D CA 0.037 54.145 54.000 0.181 0.000 1.017 238 D CB 1.176 42.123 40.800 0.244 0.000 1.172 238 D HN 0.304 nan 8.370 nan 0.000 0.561 239 Q N 0.138 119.988 119.800 0.084 0.000 2.459 239 Q HA -0.176 4.164 4.340 0.000 0.000 0.322 239 Q C -0.625 175.391 176.000 0.027 0.000 1.427 239 Q CA 0.385 56.227 55.803 0.065 0.000 0.861 239 Q CB -1.740 27.045 28.738 0.079 0.000 1.137 239 Q HN 0.461 nan 8.270 nan 0.000 0.394 240 L N 2.156 123.344 121.223 -0.057 0.000 2.499 240 L HA 0.137 4.477 4.340 0.000 0.000 0.273 240 L C -1.160 175.701 176.870 -0.016 0.000 1.195 240 L CA -1.286 53.467 54.840 -0.145 0.000 0.882 240 L CB -0.096 41.661 42.059 -0.503 0.000 1.133 240 L HN 0.020 nan 8.230 nan 0.000 0.483 241 P HA 0.058 nan 4.420 nan 0.000 0.268 241 P C -0.754 176.654 177.300 0.180 0.000 1.204 241 P CA -0.067 63.086 63.100 0.089 0.000 0.768 241 P CB 1.178 32.912 31.700 0.057 0.000 0.842 242 V N 3.081 123.101 119.914 0.177 0.000 2.581 242 V HA 0.738 4.858 4.120 0.000 0.000 0.303 242 V C 0.924 177.073 176.094 0.090 0.000 1.041 242 V CA -0.062 62.343 62.300 0.176 0.000 0.907 242 V CB 1.650 33.554 31.823 0.135 0.000 0.994 242 V HN 0.893 nan 8.190 nan 0.000 0.442 243 G N 1.948 110.789 108.800 0.068 0.000 3.247 243 G HA2 0.574 4.534 3.960 0.000 0.000 0.226 243 G HA3 0.574 4.534 3.960 0.000 0.000 0.226 243 G C -0.194 174.718 174.900 0.021 0.000 1.220 243 G CA 0.223 45.348 45.100 0.042 0.000 0.875 243 G HN 0.772 nan 8.290 nan 0.000 0.606 244 Q N -1.447 118.363 119.800 0.017 0.000 3.184 244 Q HA 0.512 4.852 4.340 0.000 0.000 0.288 244 Q C 0.469 176.473 176.000 0.005 0.000 1.412 244 Q CA 0.824 56.632 55.803 0.008 0.000 0.991 244 Q CB -1.362 27.380 28.738 0.008 0.000 1.688 244 Q HN 2.150 nan 8.270 nan 0.000 0.554 245 N N -1.824 116.875 118.700 -0.001 0.000 3.383 245 N HA 0.455 5.195 4.740 0.000 0.000 0.149 245 N C 1.146 176.646 175.510 -0.016 0.000 1.122 245 N CA 0.813 53.861 53.050 -0.005 0.000 2.933 245 N CB -1.078 37.414 38.487 0.008 0.000 1.193 245 N HN 2.029 nan 8.380 nan 0.000 0.838 246 G N -0.400 108.380 108.800 -0.033 0.000 2.508 246 G HA2 0.032 3.992 3.960 0.000 0.000 0.220 246 G HA3 0.032 3.992 3.960 0.000 0.000 0.220 246 G C -0.527 174.377 174.900 0.007 0.000 1.287 246 G CA -0.116 44.927 45.100 -0.095 0.000 0.916 246 G HN 1.192 nan 8.290 nan 0.000 0.574 247 Y N 0.625 120.935 120.300 0.017 0.000 2.717 247 Y HA 0.355 4.905 4.550 0.000 0.000 0.330 247 Y C 1.617 177.527 175.900 0.017 0.000 1.217 247 Y CA -0.233 57.879 58.100 0.020 0.000 1.506 247 Y CB 0.028 38.502 38.460 0.023 0.000 1.268 247 Y HN 0.432 nan 8.280 nan 0.000 0.561 248 I N 6.137 126.825 120.570 0.195 0.000 2.322 248 I HA 0.162 4.332 4.170 0.000 0.000 0.292 248 I C -0.491 175.672 176.117 0.077 0.000 1.060 248 I CA 0.161 61.523 61.300 0.102 0.000 1.309 248 I CB -0.019 38.024 38.000 0.072 0.000 1.415 248 I HN 0.315 nan 8.210 nan 0.000 0.492 249 L N 8.708 129.971 121.223 0.067 0.000 2.401 249 L HA 0.499 4.839 4.340 0.000 0.000 0.266 249 L C -2.411 174.473 176.870 0.024 0.000 0.991 249 L CA -1.878 52.987 54.840 0.042 0.000 0.818 249 L CB 2.443 44.538 42.059 0.060 0.000 1.321 249 L HN 0.348 nan 8.230 nan 0.000 0.413 250 P HA 0.157 nan 4.420 nan 0.000 0.268 250 P C 0.726 178.022 177.300 -0.005 0.000 1.541 250 P CA -0.227 62.870 63.100 -0.004 0.000 1.093 250 P CB 0.628 32.319 31.700 -0.015 0.000 1.551 251 L N 2.664 123.887 121.223 0.000 0.000 2.079 251 L HA -0.182 4.158 4.340 0.000 0.000 0.210 251 L C 2.397 179.259 176.870 -0.014 0.000 1.081 251 L CA 1.451 56.292 54.840 0.002 0.000 0.752 251 L CB -0.569 41.494 42.059 0.007 0.000 0.896 251 L HN 0.270 nan 8.230 nan 0.000 0.433 252 I N -0.504 120.047 120.570 -0.032 0.000 2.286 252 I HA -0.233 3.937 4.170 0.000 0.000 0.245 252 I C 2.094 178.163 176.117 -0.079 0.000 1.104 252 I CA 0.987 62.253 61.300 -0.056 0.000 1.397 252 I CB -0.420 37.537 38.000 -0.071 0.000 1.072 252 I HN 0.203 nan 8.210 nan 0.000 0.417 253 D N 1.311 121.664 120.400 -0.078 0.000 2.106 253 D HA -0.168 4.472 4.640 0.000 0.000 0.191 253 D C 2.177 178.449 176.300 -0.047 0.000 0.997 253 D CA 1.449 55.395 54.000 -0.089 0.000 0.834 253 D CB -0.356 40.408 40.800 -0.060 0.000 0.956 253 D HN 0.272 nan 8.370 nan 0.000 0.448 254 L N 0.306 121.521 121.223 -0.012 0.000 2.551 254 L HA -0.006 4.334 4.340 0.000 0.000 0.228 254 L C 1.516 178.406 176.870 0.034 0.000 1.153 254 L CA 0.690 55.544 54.840 0.023 0.000 0.851 254 L CB -0.209 41.868 42.059 0.031 0.000 0.959 254 L HN 0.027 nan 8.230 nan 0.000 0.451 255 S N -3.212 112.491 115.700 0.005 0.000 2.663 255 S HA 0.180 4.650 4.470 0.000 0.000 0.243 255 S C 0.499 175.089 174.600 -0.016 0.000 1.009 255 S CA -0.556 57.649 58.200 0.008 0.000 0.988 255 S CB 0.172 63.375 63.200 0.004 0.000 0.896 255 S HN 0.084 nan 8.310 nan 0.000 0.502 256 T N 2.844 117.376 114.554 -0.037 0.000 2.855 256 T HA 0.596 4.946 4.350 0.000 0.000 0.281 256 T C -0.552 174.131 174.700 -0.029 0.000 1.007 256 T CA -0.600 61.458 62.100 -0.071 0.000 1.009 256 T CB 1.338 70.091 68.868 -0.192 0.000 0.983 256 T HN 0.252 nan 8.240 nan 0.000 0.455 257 L N 3.010 124.215 121.223 -0.030 0.000 2.295 257 L HA 0.496 4.836 4.340 0.000 0.000 0.285 257 L C -0.993 175.955 176.870 0.131 0.000 1.035 257 L CA -1.125 53.680 54.840 -0.059 0.000 0.806 257 L CB 0.824 42.734 42.059 -0.250 0.000 1.214 257 L HN 0.625 nan 8.230 nan 0.000 0.426 258 Y N 4.175 124.521 120.300 0.077 0.000 2.388 258 Y HA 0.486 5.036 4.550 0.000 0.000 0.328 258 Y C -0.890 174.961 175.900 -0.083 0.000 0.963 258 Y CA -1.154 57.047 58.100 0.167 0.000 1.240 258 Y CB 0.659 39.348 38.460 0.382 0.000 1.118 258 Y HN 0.532 nan 8.280 nan 0.000 0.484 259 N N 4.994 123.260 118.700 -0.723 0.000 2.312 259 N HA 0.556 5.296 4.740 0.000 0.000 0.296 259 N C -1.911 173.089 175.510 -0.850 0.000 1.193 259 N CA -0.624 51.931 53.050 -0.826 0.000 0.773 259 N CB 2.285 40.283 38.487 -0.815 0.000 1.435 259 N HN 0.479 nan 8.380 nan 0.000 0.484 260 L N 0.696 121.619 121.223 -0.501 0.000 2.362 260 L HA 0.524 4.864 4.340 0.000 0.000 0.271 260 L C 0.021 176.874 176.870 -0.028 0.000 1.002 260 L CA -0.221 54.494 54.840 -0.209 0.000 0.818 260 L CB 1.449 43.345 42.059 -0.273 0.000 1.298 260 L HN 0.481 nan 8.230 nan 0.000 0.420 261 E N 1.945 122.272 120.200 0.212 0.000 2.412 261 E HA 0.481 4.831 4.350 0.000 0.000 0.279 261 E C -1.534 175.165 176.600 0.164 0.000 0.984 261 E CA -0.916 55.605 56.400 0.203 0.000 0.788 261 E CB 2.946 32.832 29.700 0.310 0.000 1.277 261 E HN 0.642 nan 8.360 nan 0.000 0.455 262 N N -0.126 118.605 118.700 0.051 0.000 2.357 262 N HA 0.538 5.278 4.740 0.000 0.000 0.284 262 N C -1.276 174.265 175.510 0.053 0.000 1.236 262 N CA -0.605 52.405 53.050 -0.066 0.000 0.774 262 N CB 2.031 40.355 38.487 -0.273 0.000 1.534 262 N HN 0.483 nan 8.380 nan 0.000 0.478 263 S N -1.292 114.449 115.700 0.068 0.000 2.625 263 S HA 0.873 5.343 4.470 0.000 0.000 0.271 263 S C -1.457 173.213 174.600 0.117 0.000 1.161 263 S CA -0.970 57.297 58.200 0.112 0.000 0.820 263 S CB 1.228 64.519 63.200 0.151 0.000 1.137 263 S HN 1.035 nan 8.310 nan 0.000 0.470 264 A N 0.933 123.827 122.820 0.123 0.000 2.342 264 A HA 0.818 5.138 4.320 0.000 0.000 0.323 264 A C -1.002 176.660 177.584 0.131 0.000 1.125 264 A CA -0.678 51.438 52.037 0.132 0.000 0.785 264 A CB 1.245 20.323 19.000 0.131 0.000 1.221 264 A HN 0.620 nan 8.150 nan 0.000 0.463 265 Q N 0.296 120.191 119.800 0.159 0.000 2.356 265 Q HA 0.725 5.065 4.340 0.000 0.000 0.270 265 Q C -0.603 175.539 176.000 0.237 0.000 1.058 265 Q CA -0.437 55.505 55.803 0.232 0.000 0.802 265 Q CB 2.230 31.155 28.738 0.313 0.000 1.303 265 Q HN 0.985 nan 8.270 nan 0.000 0.444 266 A N -0.265 122.700 122.820 0.242 0.000 2.435 266 A HA 0.913 5.233 4.320 0.000 0.000 0.296 266 A C 0.288 177.975 177.584 0.170 0.000 1.147 266 A CA -0.171 51.916 52.037 0.083 0.000 0.775 266 A CB 1.558 20.587 19.000 0.048 0.000 1.340 266 A HN 0.975 nan 8.150 nan 0.000 0.427 267 G N -0.814 107.971 108.800 -0.026 0.000 2.157 267 G HA2 0.030 3.990 3.960 0.000 0.000 0.118 267 G HA3 0.030 3.990 3.960 0.000 0.000 0.118 267 G C -0.481 174.390 174.900 -0.049 0.000 1.032 267 G CA -0.121 45.034 45.100 0.091 0.000 0.697 267 G HN 0.746 nan 8.290 nan 0.000 0.495 268 L N 1.865 122.839 121.223 -0.415 0.000 2.371 268 L HA 0.758 5.098 4.340 0.000 0.000 0.272 268 L C 0.908 177.679 176.870 -0.166 0.000 1.124 268 L CA 0.418 54.992 54.840 -0.443 0.000 0.816 268 L CB 1.665 43.338 42.059 -0.643 0.000 1.129 268 L HN 0.414 nan 8.230 nan 0.000 0.448 269 T N 0.228 114.721 114.554 -0.102 0.000 2.933 269 T HA 0.542 4.892 4.350 0.000 0.000 0.305 269 T C -2.841 171.822 174.700 -0.062 0.000 1.092 269 T CA -2.327 59.739 62.100 -0.057 0.000 1.008 269 T CB 1.827 70.682 68.868 -0.022 0.000 1.102 269 T HN 0.144 nan 8.240 nan 0.000 0.469 270 P HA 0.129 nan 4.420 nan 0.000 0.261 270 P C 0.257 177.524 177.300 -0.055 0.000 1.173 270 P CA 0.747 63.817 63.100 -0.051 0.000 0.760 270 P CB -0.170 31.510 31.700 -0.033 0.000 0.783 271 N N -1.164 117.488 118.700 -0.079 0.000 2.778 271 N HA -0.156 4.584 4.740 0.000 0.000 0.249 271 N C -0.678 174.790 175.510 -0.070 0.000 1.069 271 N CA 0.201 53.204 53.050 -0.078 0.000 0.831 271 N CB -1.303 37.161 38.487 -0.038 0.000 1.142 271 N HN 0.134 nan 8.380 nan 0.000 0.573 272 V N 0.814 120.684 119.914 -0.072 0.000 2.513 272 V HA 0.249 4.369 4.120 0.000 0.000 0.299 272 V C 0.023 176.085 176.094 -0.053 0.000 1.035 272 V CA -0.680 61.596 62.300 -0.040 0.000 0.889 272 V CB 1.779 33.597 31.823 -0.008 0.000 0.988 272 V HN 0.014 nan 8.190 nan 0.000 0.440 273 D N 3.284 123.666 120.400 -0.030 0.000 2.434 273 D HA 0.135 4.775 4.640 0.000 0.000 0.252 273 D C -0.559 175.758 176.300 0.029 0.000 1.185 273 D CA 0.435 54.418 54.000 -0.028 0.000 0.886 273 D CB 0.409 41.216 40.800 0.013 0.000 1.148 273 D HN 0.350 nan 8.370 nan 0.000 0.483 274 F N 3.678 123.536 119.950 -0.154 0.000 2.385 274 F HA 0.315 4.842 4.527 0.000 0.000 0.360 274 F C -0.671 175.070 175.800 -0.098 0.000 1.122 274 F CA -0.787 57.136 58.000 -0.128 0.000 1.090 274 F CB 0.759 39.654 39.000 -0.175 0.000 1.150 274 F HN -0.003 nan 8.300 nan 0.000 0.472 275 V N 7.031 126.675 119.914 -0.451 0.000 2.417 275 V HA 0.379 4.499 4.120 0.000 0.000 0.291 275 V C -0.574 175.253 176.094 -0.444 0.000 1.024 275 V CA -0.874 61.230 62.300 -0.327 0.000 0.861 275 V CB 1.461 33.170 31.823 -0.191 0.000 0.985 275 V HN 0.487 nan 8.190 nan 0.000 0.436 276 V N 5.625 125.378 119.914 -0.270 0.000 2.311 276 V HA 0.300 4.420 4.120 0.000 0.000 0.275 276 V C 0.246 176.208 176.094 -0.220 0.000 1.022 276 V CA -0.616 61.539 62.300 -0.242 0.000 0.830 276 V CB 1.032 32.781 31.823 -0.124 0.000 1.012 276 V HN 0.930 nan 8.190 nan 0.000 0.452 277 Q N 3.276 122.958 119.800 -0.196 0.000 2.364 277 Q HA 0.219 4.559 4.340 0.000 0.000 0.267 277 Q C -0.958 174.893 176.000 -0.248 0.000 0.999 277 Q CA -0.038 55.675 55.803 -0.151 0.000 0.886 277 Q CB 0.803 29.482 28.738 -0.098 0.000 1.243 277 Q HN 0.658 nan 8.270 nan 0.000 0.415 278 Y N 0.964 121.151 120.300 -0.188 0.000 2.573 278 Y HA 0.095 4.645 4.550 0.000 0.000 0.346 278 Y C 1.052 176.828 175.900 -0.208 0.000 1.198 278 Y CA -0.237 57.625 58.100 -0.397 0.000 1.627 278 Y CB 0.088 38.233 38.460 -0.525 0.000 1.457 278 Y HN 0.809 nan 8.280 nan 0.000 0.483 279 A N 2.302 125.047 122.820 -0.125 0.000 2.067 279 A HA -0.114 4.206 4.320 0.000 0.000 0.219 279 A C 1.530 179.029 177.584 -0.141 0.000 1.158 279 A CA 1.425 53.399 52.037 -0.105 0.000 0.661 279 A CB -0.928 18.006 19.000 -0.110 0.000 0.801 279 A HN 0.732 nan 8.150 nan 0.000 0.452 280 N N -1.250 117.331 118.700 -0.198 0.000 2.502 280 N HA 0.547 5.287 4.740 0.000 0.000 0.280 280 N C -0.215 175.119 175.510 -0.293 0.000 1.223 280 N CA -0.392 52.359 53.050 -0.500 0.000 0.966 280 N CB 0.312 37.913 38.487 -1.476 0.000 1.203 280 N HN 0.014 nan 8.380 nan 0.000 0.565 281 L N 1.146 122.169 121.223 -0.334 0.000 2.928 281 L HA 0.347 4.687 4.340 0.000 0.000 0.236 281 L C -0.683 176.291 176.870 0.173 0.000 1.290 281 L CA -0.501 54.317 54.840 -0.036 0.000 1.099 281 L CB -1.625 40.428 42.059 -0.011 0.000 1.437 281 L HN 0.586 nan 8.230 nan 0.000 0.493 282 Y N -0.227 120.043 120.300 -0.050 0.000 2.295 282 Y HA 0.410 4.960 4.550 0.000 0.000 0.331 282 Y C 0.897 176.749 175.900 -0.081 0.000 1.311 282 Y CA -1.278 56.653 58.100 -0.282 0.000 1.430 282 Y CB 0.438 38.247 38.460 -1.084 0.000 1.339 282 Y HN 0.034 nan 8.280 nan 0.000 0.552 283 R N 1.170 121.730 120.500 0.101 0.000 2.278 283 R HA 0.272 4.612 4.340 0.000 0.000 0.322 283 R C -1.718 174.644 176.300 0.105 0.000 1.058 283 R CA -0.412 55.752 56.100 0.107 0.000 0.991 283 R CB -0.130 30.176 30.300 0.011 0.000 1.140 283 R HN 0.450 nan 8.270 nan 0.000 0.518 284 Y N 3.225 123.646 120.300 0.202 0.000 2.531 284 Y HA 0.022 4.572 4.550 0.000 0.000 0.347 284 Y C 1.326 177.306 175.900 0.133 0.000 1.024 284 Y CA -0.230 58.009 58.100 0.231 0.000 1.306 284 Y CB 0.468 39.078 38.460 0.251 0.000 1.149 284 Y HN 0.482 nan 8.280 nan 0.000 0.527 285 L N 1.925 123.278 121.223 0.216 0.000 2.131 285 L HA 0.006 4.346 4.340 0.000 0.000 0.206 285 L C 0.797 177.788 176.870 0.201 0.000 1.087 285 L CA 0.707 55.611 54.840 0.107 0.000 0.767 285 L CB -0.131 41.901 42.059 -0.045 0.000 0.917 285 L HN 0.630 nan 8.230 nan 0.000 0.441 286 S N -2.093 113.790 115.700 0.306 0.000 2.570 286 S HA 0.596 5.066 4.470 0.000 0.000 0.270 286 S C -0.627 174.186 174.600 0.354 0.000 1.149 286 S CA -0.709 57.647 58.200 0.260 0.000 0.837 286 S CB 2.321 65.719 63.200 0.330 0.000 1.124 286 S HN -0.076 nan 8.310 nan 0.000 0.465 287 T N 1.988 116.666 114.554 0.206 0.000 2.921 287 T HA 0.600 4.950 4.350 0.000 0.000 0.297 287 T C -0.922 173.769 174.700 -0.014 0.000 1.013 287 T CA -0.420 61.747 62.100 0.112 0.000 0.990 287 T CB 0.880 69.837 68.868 0.149 0.000 1.023 287 T HN 0.661 nan 8.240 nan 0.000 0.447 288 I N 2.302 122.803 120.570 -0.115 0.000 2.465 288 I HA 0.704 4.874 4.170 0.000 0.000 0.291 288 I C -0.293 175.693 176.117 -0.218 0.000 1.014 288 I CA -1.002 60.269 61.300 -0.048 0.000 1.093 288 I CB 1.727 39.789 38.000 0.105 0.000 1.267 288 I HN 0.722 nan 8.210 nan 0.000 0.431 289 A N 6.458 129.194 122.820 -0.139 0.000 2.335 289 A HA 0.736 5.056 4.320 0.000 0.000 0.304 289 A C -1.023 176.640 177.584 0.131 0.000 1.118 289 A CA -0.471 51.499 52.037 -0.112 0.000 0.757 289 A CB 1.298 20.151 19.000 -0.245 0.000 1.188 289 A HN 0.404 nan 8.150 nan 0.000 0.460 290 V N 3.437 123.442 119.914 0.152 0.000 2.347 290 V HA 0.297 4.417 4.120 0.000 0.000 0.280 290 V C -0.634 175.636 176.094 0.293 0.000 1.021 290 V CA -0.396 62.036 62.300 0.219 0.000 0.847 290 V CB 1.135 33.043 31.823 0.142 0.000 0.990 290 V HN 0.778 nan 8.190 nan 0.000 0.444 291 F N 5.362 125.394 119.950 0.137 0.000 2.462 291 F HA 0.360 4.887 4.527 0.000 0.000 0.354 291 F C 0.449 176.114 175.800 -0.225 0.000 1.192 291 F CA -1.773 56.227 58.000 -0.001 0.000 1.173 291 F CB 0.167 39.198 39.000 0.052 0.000 1.402 291 F HN 0.601 nan 8.300 nan 0.000 0.595 292 D N 4.261 124.626 120.400 -0.058 0.000 2.435 292 D HA -0.022 4.618 4.640 0.000 0.000 0.230 292 D C -0.105 175.872 176.300 -0.538 0.000 1.215 292 D CA 0.051 53.688 54.000 -0.606 0.000 0.947 292 D CB -0.305 40.380 40.800 -0.193 0.000 1.048 292 D HN 0.265 nan 8.370 nan 0.000 0.512 293 N N 2.830 120.974 118.700 -0.927 0.000 3.050 293 N HA 0.199 4.939 4.740 0.000 0.000 0.289 293 N C 0.784 176.007 175.510 -0.478 0.000 1.209 293 N CA 0.453 53.015 53.050 -0.814 0.000 1.154 293 N CB -0.451 37.340 38.487 -1.161 0.000 1.444 293 N HN 0.618 nan 8.380 nan 0.000 0.529 294 G N 0.878 109.491 108.800 -0.312 0.000 2.273 294 G HA2 -0.216 3.744 3.960 0.000 0.000 0.280 294 G HA3 -0.216 3.744 3.960 0.000 0.000 0.280 294 G C 0.957 175.737 174.900 -0.200 0.000 1.047 294 G CA 0.517 45.497 45.100 -0.201 0.000 0.869 294 G HN 1.111 nan 8.290 nan 0.000 0.502 295 G N -2.391 106.247 108.800 -0.270 0.000 2.195 295 G HA2 -0.046 3.914 3.960 0.000 0.000 0.246 295 G HA3 -0.046 3.914 3.960 0.000 0.000 0.246 295 G C 0.444 175.237 174.900 -0.179 0.000 0.984 295 G CA 0.653 45.668 45.100 -0.141 0.000 0.633 295 G HN 1.727 nan 8.290 nan 0.000 0.525 296 S N 0.154 115.618 115.700 -0.394 0.000 2.489 296 S HA 0.765 5.235 4.470 0.000 0.000 0.291 296 S C -0.816 173.408 174.600 -0.626 0.000 1.151 296 S CA -0.314 57.698 58.200 -0.314 0.000 1.082 296 S CB 0.869 63.910 63.200 -0.266 0.000 1.019 296 S HN 0.304 nan 8.310 nan 0.000 0.492 297 F N 2.960 122.801 119.950 -0.180 0.000 2.445 297 F HA 0.439 4.966 4.527 0.000 0.000 0.348 297 F C 0.464 176.197 175.800 -0.110 0.000 1.125 297 F CA -0.854 57.048 58.000 -0.163 0.000 0.983 297 F CB 1.145 40.052 39.000 -0.156 0.000 1.198 297 F HN 0.386 nan 8.300 nan 0.000 0.436 298 N N 1.430 120.121 118.700 -0.014 0.000 2.430 298 N HA 0.500 5.240 4.740 0.000 0.000 0.298 298 N C -0.451 175.121 175.510 0.103 0.000 1.130 298 N CA -0.684 52.379 53.050 0.021 0.000 0.894 298 N CB 2.219 40.679 38.487 -0.044 0.000 1.209 298 N HN 0.565 nan 8.380 nan 0.000 0.503 299 A N 0.621 123.500 122.820 0.099 0.000 3.063 299 A HA 0.461 4.781 4.320 0.000 0.000 0.263 299 A C 1.349 179.041 177.584 0.180 0.000 1.736 299 A CA 0.324 52.441 52.037 0.132 0.000 1.408 299 A CB -1.413 17.645 19.000 0.096 0.000 1.108 299 A HN 0.909 nan 8.150 nan 0.000 0.621 300 G N 1.101 110.069 108.800 0.280 0.000 2.302 300 G HA2 -0.422 3.538 3.960 0.000 0.000 0.263 300 G HA3 -0.422 3.538 3.960 0.000 0.000 0.263 300 G C 1.367 176.347 174.900 0.133 0.000 0.995 300 G CA 1.561 46.815 45.100 0.256 0.000 0.622 300 G HN 1.588 nan 8.290 nan 0.000 0.538 301 T N -0.676 113.938 114.554 0.101 0.000 3.025 301 T HA 0.042 4.392 4.350 0.000 0.000 0.270 301 T C 1.487 176.211 174.700 0.041 0.000 1.126 301 T CA 1.874 64.009 62.100 0.058 0.000 1.105 301 T CB -0.233 68.659 68.868 0.039 0.000 0.884 301 T HN 0.621 nan 8.240 nan 0.000 0.522 302 D N 0.284 120.718 120.400 0.057 0.000 2.368 302 D HA 0.250 4.890 4.640 0.000 0.000 0.218 302 D C 0.182 176.557 176.300 0.124 0.000 1.112 302 D CA -0.494 53.545 54.000 0.066 0.000 0.834 302 D CB -0.265 40.533 40.800 -0.003 0.000 0.953 302 D HN 0.481 nan 8.370 nan 0.000 0.505 303 I N 0.483 121.083 120.570 0.051 0.000 2.545 303 I HA 0.219 4.389 4.170 0.000 0.000 0.292 303 I C 0.595 176.655 176.117 -0.095 0.000 1.040 303 I CA -0.859 60.402 61.300 -0.065 0.000 1.068 303 I CB 2.156 40.060 38.000 -0.160 0.000 1.251 303 I HN -0.273 nan 8.210 nan 0.000 0.424 304 N N 3.800 122.393 118.700 -0.179 0.000 2.197 304 N HA 0.011 4.751 4.740 0.000 0.000 0.184 304 N C -0.580 174.918 175.510 -0.020 0.000 1.030 304 N CA 1.371 54.353 53.050 -0.114 0.000 0.851 304 N CB 0.261 38.633 38.487 -0.192 0.000 1.003 304 N HN 0.622 nan 8.380 nan 0.000 0.430 305 Y N -1.847 118.375 120.300 -0.130 0.000 2.713 305 Y HA 0.651 5.201 4.550 0.000 0.000 0.335 305 Y C -1.752 173.977 175.900 -0.285 0.000 1.222 305 Y CA -1.466 56.542 58.100 -0.154 0.000 1.061 305 Y CB 0.507 38.915 38.460 -0.086 0.000 1.314 305 Y HN -0.278 nan 8.280 nan 0.000 0.453 306 L N 1.625 122.800 121.223 -0.080 0.000 2.333 306 L HA 0.922 5.262 4.340 0.000 0.000 0.263 306 L C -0.141 176.611 176.870 -0.197 0.000 1.014 306 L CA -0.538 54.015 54.840 -0.478 0.000 0.820 306 L CB 2.217 43.495 42.059 -1.302 0.000 1.352 306 L HN 0.894 nan 8.230 nan 0.000 0.421 307 S N -0.109 115.377 115.700 -0.356 0.000 2.636 307 S HA 0.562 5.032 4.470 0.000 0.000 0.266 307 S C -2.070 172.405 174.600 -0.209 0.000 1.147 307 S CA -0.630 57.535 58.200 -0.058 0.000 0.815 307 S CB 1.566 64.756 63.200 -0.017 0.000 1.119 307 S HN 0.580 nan 8.310 nan 0.000 0.470 308 Q N 1.230 121.017 119.800 -0.021 0.000 2.340 308 Q HA 0.551 4.891 4.340 0.000 0.000 0.268 308 Q C -0.930 175.058 176.000 -0.020 0.000 1.031 308 Q CA -0.617 55.195 55.803 0.015 0.000 0.804 308 Q CB 2.270 31.066 28.738 0.096 0.000 1.286 308 Q HN 0.566 nan 8.270 nan 0.000 0.448 309 R N 1.270 121.762 120.500 -0.014 0.000 2.744 309 R HA 0.585 4.925 4.340 0.000 0.000 0.279 309 R C -1.156 175.116 176.300 -0.047 0.000 0.977 309 R CA -0.240 55.836 56.100 -0.041 0.000 0.906 309 R CB 1.991 32.270 30.300 -0.034 0.000 1.197 309 R HN 0.543 nan 8.270 nan 0.000 0.463 310 T N 1.829 116.338 114.554 -0.074 0.000 2.944 310 T HA 0.328 4.678 4.350 0.000 0.000 0.284 310 T C 1.328 176.008 174.700 -0.033 0.000 1.010 310 T CA -0.006 62.051 62.100 -0.072 0.000 1.025 310 T CB 1.676 70.474 68.868 -0.117 0.000 1.079 310 T HN 0.719 nan 8.240 nan 0.000 0.516 311 A N 1.658 124.470 122.820 -0.012 0.000 1.997 311 A HA -0.201 4.119 4.320 0.000 0.000 0.221 311 A C 2.264 179.841 177.584 -0.012 0.000 1.172 311 A CA 2.516 54.549 52.037 -0.007 0.000 0.645 311 A CB -1.882 17.120 19.000 0.003 0.000 0.813 311 A HN 1.006 nan 8.150 nan 0.000 0.454 312 N N -2.384 116.309 118.700 -0.012 0.000 2.635 312 N HA 0.204 4.944 4.740 0.000 0.000 0.191 312 N C 1.471 176.969 175.510 -0.021 0.000 1.155 312 N CA 1.907 54.949 53.050 -0.013 0.000 0.927 312 N CB -1.473 37.007 38.487 -0.011 0.000 0.976 312 N HN 2.009 nan 8.380 nan 0.000 0.448 313 F N -0.940 118.995 119.950 -0.025 0.000 2.871 313 F HA -0.208 4.319 4.527 0.000 0.000 0.326 313 F C 1.016 176.795 175.800 -0.036 0.000 0.675 313 F CA 1.417 59.401 58.000 -0.027 0.000 1.188 313 F CB -2.492 36.495 39.000 -0.022 0.000 1.567 313 F HN 1.190 nan 8.300 nan 0.000 0.325 314 S N 0.633 116.308 115.700 -0.041 0.000 2.508 314 S HA 0.562 5.032 4.470 0.000 0.000 0.284 314 S C -0.884 173.679 174.600 -0.060 0.000 1.192 314 S CA -0.002 58.168 58.200 -0.049 0.000 1.070 314 S CB 1.995 65.169 63.200 -0.044 0.000 1.004 314 S HN 0.509 nan 8.310 nan 0.000 0.493 315 D N 2.184 122.544 120.400 -0.066 0.000 2.225 315 D HA 0.229 4.869 4.640 0.000 0.000 0.248 315 D C 0.925 177.187 176.300 -0.064 0.000 1.096 315 D CA -0.131 53.828 54.000 -0.069 0.000 0.863 315 D CB 1.780 42.528 40.800 -0.087 0.000 1.156 315 D HN 0.801 nan 8.370 nan 0.000 0.450 316 T N -0.520 113.996 114.554 -0.062 0.000 3.057 316 T HA -0.006 4.344 4.350 0.000 0.000 0.254 316 T C 0.979 175.652 174.700 -0.046 0.000 1.094 316 T CA -0.074 61.989 62.100 -0.061 0.000 1.088 316 T CB 0.144 68.962 68.868 -0.082 0.000 0.934 316 T HN 0.598 nan 8.240 nan 0.000 0.497 317 R N 0.273 120.758 120.500 -0.025 0.000 2.714 317 R HA 0.306 4.646 4.340 0.000 0.000 0.214 317 R C -0.869 175.473 176.300 0.070 0.000 1.474 317 R CA -0.658 55.441 56.100 -0.003 0.000 1.435 317 R CB -0.331 29.941 30.300 -0.048 0.000 1.517 317 R HN 0.100 nan 8.270 nan 0.000 0.748 318 K N 2.992 123.393 120.400 0.002 0.000 2.292 318 K HA 0.284 4.604 4.320 0.000 0.000 0.290 318 K C -0.943 175.663 176.600 0.010 0.000 1.083 318 K CA -0.158 56.106 56.287 -0.038 0.000 0.918 318 K CB 0.462 32.829 32.500 -0.222 0.000 1.089 318 K HN 0.450 nan 8.250 nan 0.000 0.473 319 L N 3.429 124.749 121.223 0.163 0.000 2.370 319 L HA 0.350 4.690 4.340 0.000 0.000 0.266 319 L C -0.331 176.671 176.870 0.219 0.000 1.002 319 L CA -1.390 53.569 54.840 0.199 0.000 0.818 319 L CB 1.957 44.198 42.059 0.303 0.000 1.325 319 L HN 0.735 nan 8.230 nan 0.000 0.418 320 D N 0.703 121.204 120.400 0.168 0.000 2.368 320 D HA 0.132 4.772 4.640 0.000 0.000 0.240 320 D C -2.099 174.310 176.300 0.181 0.000 1.169 320 D CA -1.141 52.951 54.000 0.154 0.000 0.906 320 D CB 0.649 41.519 40.800 0.117 0.000 1.187 320 D HN 0.205 nan 8.370 nan 0.000 0.435 321 P HA -0.199 nan 4.420 nan 0.000 0.216 321 P C 0.998 178.463 177.300 0.274 0.000 1.153 321 P CA 1.517 64.715 63.100 0.163 0.000 0.858 321 P CB 0.110 31.870 31.700 0.101 0.000 0.789 322 K N -1.240 119.283 120.400 0.205 0.000 2.148 322 K HA -0.044 4.276 4.320 0.000 0.000 0.204 322 K C 1.902 178.622 176.600 0.199 0.000 1.050 322 K CA 1.513 57.916 56.287 0.194 0.000 0.942 322 K CB -0.620 31.960 32.500 0.134 0.000 0.724 322 K HN 0.170 nan 8.250 nan 0.000 0.446 323 T N 0.468 115.138 114.554 0.193 0.000 2.904 323 T HA -0.137 4.213 4.350 0.000 0.000 0.267 323 T C 1.184 176.007 174.700 0.206 0.000 1.059 323 T CA 0.554 62.751 62.100 0.161 0.000 1.137 323 T CB -0.126 68.817 68.868 0.125 0.000 0.879 323 T HN 0.425 nan 8.240 nan 0.000 0.467 324 W N 2.309 123.675 121.300 0.109 0.000 2.355 324 W HA -0.101 4.559 4.660 0.000 0.000 0.309 324 W C 2.470 179.105 176.519 0.194 0.000 1.206 324 W CA 1.320 58.751 57.345 0.143 0.000 1.284 324 W CB -0.645 28.905 29.460 0.150 0.000 1.145 324 W HN 0.293 nan 8.180 nan 0.000 0.502 325 A N 0.959 124.073 122.820 0.490 0.000 1.940 325 A HA -0.101 4.219 4.320 0.000 0.000 0.219 325 A C 2.199 179.904 177.584 0.202 0.000 1.176 325 A CA 2.749 55.009 52.037 0.373 0.000 0.631 325 A CB -1.269 17.922 19.000 0.319 0.000 0.814 325 A HN 0.312 nan 8.150 nan 0.000 0.446 326 A N -0.897 122.013 122.820 0.149 0.000 1.908 326 A HA -0.204 4.116 4.320 0.000 0.000 0.218 326 A C 2.091 179.705 177.584 0.050 0.000 1.181 326 A CA 1.737 53.825 52.037 0.085 0.000 0.627 326 A CB -0.472 18.569 19.000 0.068 0.000 0.818 326 A HN 0.510 nan 8.150 nan 0.000 0.445 327 Q N -0.510 119.296 119.800 0.010 0.000 2.124 327 Q HA -0.121 4.219 4.340 0.000 0.000 0.202 327 Q C 2.108 178.124 176.000 0.027 0.000 0.977 327 Q CA 1.986 57.766 55.803 -0.039 0.000 0.850 327 Q CB -1.251 27.376 28.738 -0.185 0.000 0.901 327 Q HN 0.641 nan 8.270 nan 0.000 0.429 328 T N 1.038 115.647 114.554 0.092 0.000 2.821 328 T HA -0.052 4.298 4.350 0.000 0.000 0.267 328 T C 1.804 176.567 174.700 0.104 0.000 1.046 328 T CA 0.714 62.942 62.100 0.212 0.000 1.139 328 T CB -0.030 69.062 68.868 0.373 0.000 0.871 328 T HN 0.258 nan 8.240 nan 0.000 0.454 329 R N 0.694 121.236 120.500 0.069 0.000 2.152 329 R HA 0.042 4.382 4.340 0.000 0.000 0.232 329 R C 2.437 178.742 176.300 0.009 0.000 1.117 329 R CA 0.741 56.853 56.100 0.019 0.000 0.981 329 R CB -0.045 30.271 30.300 0.027 0.000 0.870 329 R HN 0.209 nan 8.270 nan 0.000 0.451 330 R N 0.124 120.639 120.500 0.026 0.000 2.193 330 R HA 0.025 4.365 4.340 0.000 0.000 0.213 330 R C 1.880 178.196 176.300 0.027 0.000 1.055 330 R CA 0.695 56.807 56.100 0.020 0.000 0.995 330 R CB 0.034 30.346 30.300 0.020 0.000 0.893 330 R HN 0.155 nan 8.270 nan 0.000 0.459 331 R N 0.508 121.038 120.500 0.050 0.000 2.105 331 R HA 0.141 4.481 4.340 0.000 0.000 0.214 331 R C 2.047 178.341 176.300 -0.010 0.000 1.091 331 R CA 0.840 56.981 56.100 0.068 0.000 1.007 331 R CB -0.029 30.392 30.300 0.201 0.000 0.912 331 R HN 0.312 nan 8.270 nan 0.000 0.450 332 I N -3.826 116.696 120.570 -0.080 0.000 4.050 332 I HA 0.472 4.642 4.170 0.000 0.000 0.327 332 I C 0.479 176.507 176.117 -0.148 0.000 1.473 332 I CA 0.112 61.310 61.300 -0.170 0.000 1.124 332 I CB 0.836 38.604 38.000 -0.386 0.000 1.129 332 I HN -0.027 nan 8.210 nan 0.000 0.428 333 A N 0.255 123.021 122.820 -0.091 0.000 2.861 333 A HA -0.221 4.099 4.320 0.000 0.000 0.261 333 A C 0.647 178.185 177.584 -0.077 0.000 1.351 333 A CA 1.703 53.699 52.037 -0.069 0.000 0.904 333 A CB -2.287 16.675 19.000 -0.063 0.000 1.076 333 A HN 0.800 nan 8.150 nan 0.000 0.729 334 T N -1.849 112.640 114.554 -0.108 0.000 2.654 334 T HA 0.498 4.848 4.350 0.000 0.000 0.303 334 T C -2.137 172.484 174.700 -0.131 0.000 1.656 334 T CA 0.131 62.171 62.100 -0.101 0.000 0.971 334 T CB 0.951 69.752 68.868 -0.112 0.000 1.811 334 T HN 0.288 nan 8.240 nan 0.000 0.483 335 D N 0.606 120.948 120.400 -0.095 0.000 2.217 335 D HA 0.523 5.163 4.640 0.000 0.000 0.248 335 D C -0.292 175.922 176.300 -0.143 0.000 1.008 335 D CA -0.133 53.831 54.000 -0.061 0.000 0.914 335 D CB 0.794 41.611 40.800 0.030 0.000 1.182 335 D HN 0.288 nan 8.370 nan 0.000 0.451 336 F N 0.715 120.609 119.950 -0.094 0.000 2.435 336 F HA 0.220 4.747 4.527 0.000 0.000 0.316 336 F C -1.337 174.373 175.800 -0.151 0.000 1.220 336 F CA -1.315 56.555 58.000 -0.217 0.000 1.241 336 F CB -0.231 38.533 39.000 -0.393 0.000 1.234 336 F HN 0.070 nan 8.300 nan 0.000 0.569 337 P HA -0.002 nan 4.420 nan 0.000 0.271 337 P C -1.071 176.269 177.300 0.066 0.000 1.238 337 P CA -0.272 62.904 63.100 0.126 0.000 0.794 337 P CB 0.318 32.194 31.700 0.294 0.000 0.959 338 K N 1.057 121.500 120.400 0.073 0.000 2.530 338 K HA 0.125 4.445 4.320 0.000 0.000 0.280 338 K C 1.285 177.948 176.600 0.104 0.000 1.004 338 K CA 1.269 57.599 56.287 0.071 0.000 1.071 338 K CB -0.752 31.807 32.500 0.098 0.000 0.876 338 K HN 0.854 nan 8.250 nan 0.000 0.487 339 G N 1.189 109.997 108.800 0.013 0.000 2.179 339 G HA2 -0.255 3.705 3.960 0.000 0.000 0.260 339 G HA3 -0.255 3.705 3.960 0.000 0.000 0.260 339 G C 0.024 174.850 174.900 -0.125 0.000 0.977 339 G CA 0.064 45.218 45.100 0.090 0.000 0.641 339 G HN 0.430 nan 8.290 nan 0.000 0.533 340 V N 1.086 120.776 119.914 -0.372 0.000 2.370 340 V HA 0.653 4.773 4.120 0.000 0.000 0.279 340 V C -0.313 175.401 176.094 -0.633 0.000 1.029 340 V CA -0.800 61.280 62.300 -0.368 0.000 0.870 340 V CB 0.844 32.448 31.823 -0.365 0.000 0.984 340 V HN 0.244 nan 8.190 nan 0.000 0.451 341 Y N 4.228 124.569 120.300 0.069 0.000 2.393 341 Y HA 0.620 5.170 4.550 0.000 0.000 0.341 341 Y C -0.485 175.597 175.900 0.303 0.000 0.988 341 Y CA -0.876 57.366 58.100 0.237 0.000 1.078 341 Y CB 1.734 40.251 38.460 0.095 0.000 1.203 341 Y HN 0.634 nan 8.280 nan 0.000 0.453 342 Y N 2.166 122.772 120.300 0.509 0.000 2.468 342 Y HA 0.679 5.229 4.550 0.000 0.000 0.342 342 Y C -1.186 175.034 175.900 0.533 0.000 1.021 342 Y CA -1.835 56.465 58.100 0.333 0.000 1.079 342 Y CB 1.740 40.312 38.460 0.186 0.000 1.226 342 Y HN 0.802 nan 8.280 nan 0.000 0.460 343 C N 6.552 125.627 119.300 -0.375 0.000 2.505 343 C HA 0.361 4.821 4.460 0.000 0.000 0.342 343 C C -1.334 173.282 174.990 -0.624 0.000 1.121 343 C CA -0.717 58.133 59.018 -0.280 0.000 1.306 343 C CB -0.059 27.903 27.740 0.369 0.000 1.897 343 C HN 0.888 nan 8.230 nan 0.000 0.446 344 D N 3.401 123.493 120.400 -0.514 0.000 2.280 344 D HA 0.300 4.940 4.640 0.000 0.000 0.243 344 D C 0.147 176.414 176.300 -0.055 0.000 1.129 344 D CA 0.252 54.120 54.000 -0.220 0.000 0.848 344 D CB 0.685 41.485 40.800 0.001 0.000 1.107 344 D HN 0.751 nan 8.370 nan 0.000 0.471 345 N N 2.548 121.260 118.700 0.021 0.000 2.451 345 N HA 0.142 4.882 4.740 0.000 0.000 0.271 345 N C 1.079 176.626 175.510 0.061 0.000 1.410 345 N CA -0.351 52.726 53.050 0.046 0.000 0.884 345 N CB 0.804 39.332 38.487 0.068 0.000 1.332 345 N HN 0.209 nan 8.380 nan 0.000 0.498 346 R N 0.423 120.965 120.500 0.071 0.000 2.073 346 R HA -0.078 4.262 4.340 0.000 0.000 0.234 346 R C 0.663 176.983 176.300 0.032 0.000 1.134 346 R CA 1.268 57.404 56.100 0.059 0.000 0.952 346 R CB -0.083 30.293 30.300 0.126 0.000 0.850 346 R HN 0.264 nan 8.270 nan 0.000 0.433 347 D N 0.311 120.738 120.400 0.046 0.000 2.224 347 D HA -0.034 4.606 4.640 0.000 0.000 0.205 347 D C 0.234 176.559 176.300 0.042 0.000 0.965 347 D CA 1.224 55.247 54.000 0.039 0.000 0.852 347 D CB 0.234 41.057 40.800 0.039 0.000 0.947 347 D HN 0.106 nan 8.370 nan 0.000 0.494 348 K N 0.868 121.301 120.400 0.055 0.000 2.753 348 K HA 0.283 4.603 4.320 0.000 0.000 0.185 348 K C -2.730 173.935 176.600 0.108 0.000 1.071 348 K CA -1.486 54.851 56.287 0.083 0.000 0.999 348 K CB 2.375 34.931 32.500 0.094 0.000 1.244 348 K HN -0.109 nan 8.250 nan 0.000 0.594 349 P HA -0.053 nan 4.420 nan 0.000 0.266 349 P C -0.104 177.323 177.300 0.212 0.000 1.193 349 P CA -0.126 63.048 63.100 0.123 0.000 0.770 349 P CB 0.472 32.218 31.700 0.078 0.000 0.836 350 I N 3.561 124.246 120.570 0.192 0.000 2.533 350 I HA 0.010 4.180 4.170 0.000 0.000 0.284 350 I C -0.065 176.293 176.117 0.402 0.000 1.109 350 I CA 0.273 61.679 61.300 0.177 0.000 1.412 350 I CB -1.005 36.791 38.000 -0.341 0.000 1.396 350 I HN 0.398 nan 8.210 nan 0.000 0.543 351 Y N 5.901 126.373 120.300 0.288 0.000 2.344 351 Y HA 0.147 4.697 4.550 0.000 0.000 0.328 351 Y C 1.234 177.182 175.900 0.080 0.000 1.067 351 Y CA -1.328 56.853 58.100 0.135 0.000 1.247 351 Y CB 1.299 39.763 38.460 0.007 0.000 1.113 351 Y HN 0.708 nan 8.280 nan 0.000 0.465 352 T N 1.241 115.793 114.554 -0.004 0.000 3.052 352 T HA -0.123 4.227 4.350 0.000 0.000 0.270 352 T C 1.260 175.792 174.700 -0.279 0.000 1.147 352 T CA 1.421 63.490 62.100 -0.051 0.000 1.089 352 T CB -0.185 68.677 68.868 -0.012 0.000 0.875 352 T HN 0.631 nan 8.240 nan 0.000 0.541 353 L N -0.481 120.320 121.223 -0.703 0.000 2.592 353 L HA 0.255 4.595 4.340 0.000 0.000 0.227 353 L C 2.646 179.221 176.870 -0.491 0.000 1.127 353 L CA 0.247 54.715 54.840 -0.619 0.000 0.884 353 L CB -0.249 41.332 42.059 -0.797 0.000 1.065 353 L HN 0.283 nan 8.230 nan 0.000 0.457 354 Q N -0.638 118.804 119.800 -0.596 0.000 2.349 354 Q HA 0.090 4.430 4.340 0.000 0.000 0.209 354 Q C -0.580 175.116 176.000 -0.507 0.000 0.920 354 Q CA 0.638 56.094 55.803 -0.579 0.000 0.901 354 Q CB 0.683 28.926 28.738 -0.825 0.000 1.021 354 Q HN 0.390 nan 8.270 nan 0.000 0.519 355 Y N -2.355 117.911 120.300 -0.057 0.000 2.677 355 Y HA 0.659 5.209 4.550 0.000 0.000 0.334 355 Y C 0.528 176.394 175.900 -0.056 0.000 1.154 355 Y CA -1.792 56.283 58.100 -0.041 0.000 1.070 355 Y CB -0.279 38.168 38.460 -0.022 0.000 1.294 355 Y HN -0.087 nan 8.280 nan 0.000 0.475 356 G N 0.113 109.016 108.800 0.172 0.000 2.785 356 G HA2 -0.044 3.916 3.960 0.000 0.000 0.256 356 G HA3 -0.044 3.916 3.960 0.000 0.000 0.256 356 G C -0.274 174.680 174.900 0.090 0.000 1.248 356 G CA -0.427 44.721 45.100 0.079 0.000 0.914 356 G HN 0.895 nan 8.290 nan 0.000 0.580 357 N N -1.977 116.748 118.700 0.042 0.000 2.441 357 N HA 0.220 4.960 4.740 0.000 0.000 0.251 357 N C -0.244 175.300 175.510 0.056 0.000 1.242 357 N CA -0.401 52.676 53.050 0.046 0.000 0.898 357 N CB 0.443 38.939 38.487 0.016 0.000 1.100 357 N HN 0.158 nan 8.380 nan 0.000 0.443 358 V N 0.534 120.502 119.914 0.091 0.000 2.815 358 V HA 0.752 4.872 4.120 0.000 0.000 0.314 358 V C 0.638 176.881 176.094 0.249 0.000 1.064 358 V CA -0.702 61.655 62.300 0.095 0.000 0.952 358 V CB 1.718 33.531 31.823 -0.017 0.000 1.020 358 V HN 0.831 nan 8.190 nan 0.000 0.439 359 G N 0.753 109.682 108.800 0.215 0.000 2.612 359 G HA2 0.651 4.611 3.960 0.000 0.000 0.298 359 G HA3 0.651 4.611 3.960 0.000 0.000 0.298 359 G C -1.933 173.107 174.900 0.234 0.000 1.336 359 G CA -0.564 44.638 45.100 0.171 0.000 0.953 359 G HN 0.475 nan 8.290 nan 0.000 0.482 360 F N 1.970 121.908 119.950 -0.020 0.000 2.408 360 F HA 0.657 5.184 4.527 0.000 0.000 0.344 360 F C -0.276 175.496 175.800 -0.048 0.000 1.112 360 F CA -0.509 57.510 58.000 0.032 0.000 1.096 360 F CB 1.727 40.693 39.000 -0.057 0.000 1.129 360 F HN 0.287 nan 8.300 nan 0.000 0.486 361 V N 6.433 126.061 119.914 -0.476 0.000 2.555 361 V HA 0.605 4.725 4.120 0.000 0.000 0.302 361 V C -0.868 175.010 176.094 -0.361 0.000 1.038 361 V CA -0.871 61.264 62.300 -0.274 0.000 0.887 361 V CB 1.676 33.416 31.823 -0.138 0.000 0.991 361 V HN 0.572 nan 8.190 nan 0.000 0.434 362 V N 3.729 123.529 119.914 -0.191 0.000 2.525 362 V HA 0.467 4.587 4.120 0.000 0.000 0.299 362 V C -0.416 175.477 176.094 -0.336 0.000 1.034 362 V CA -0.648 61.468 62.300 -0.307 0.000 0.863 362 V CB 2.012 33.660 31.823 -0.291 0.000 0.999 362 V HN 0.890 nan 8.190 nan 0.000 0.423 363 N N 6.739 125.100 118.700 -0.566 0.000 2.558 363 N HA 0.376 5.116 4.740 0.000 0.000 0.242 363 N C -2.776 172.446 175.510 -0.479 0.000 0.979 363 N CA -1.649 51.042 53.050 -0.599 0.000 0.931 363 N CB 2.551 40.355 38.487 -1.140 0.000 1.122 363 N HN 0.341 nan 8.380 nan 0.000 0.508 364 P HA 0.144 nan 4.420 nan 0.000 0.275 364 P C 0.152 177.380 177.300 -0.121 0.000 1.227 364 P CA -0.160 62.812 63.100 -0.214 0.000 0.781 364 P CB 1.985 33.556 31.700 -0.216 0.000 0.906 365 K N 1.586 121.955 120.400 -0.051 0.000 2.211 365 K HA 0.089 4.409 4.320 0.000 0.000 0.201 365 K C -0.093 176.501 176.600 -0.010 0.000 1.052 365 K CA 0.881 57.147 56.287 -0.035 0.000 0.973 365 K CB 0.338 32.826 32.500 -0.019 0.000 0.766 365 K HN 0.424 nan 8.250 nan 0.000 0.466 366 T N 0.603 115.171 114.554 0.023 0.000 2.916 366 T HA 0.418 4.768 4.350 0.000 0.000 0.298 366 T C -1.542 173.187 174.700 0.048 0.000 1.031 366 T CA -0.712 61.394 62.100 0.009 0.000 0.993 366 T CB 2.325 71.181 68.868 -0.020 0.000 1.045 366 T HN -0.190 nan 8.240 nan 0.000 0.454 367 V N 4.125 124.046 119.914 0.012 0.000 2.419 367 V HA 0.412 4.532 4.120 0.000 0.000 0.287 367 V C -0.360 175.712 176.094 -0.036 0.000 1.017 367 V CA -1.107 61.208 62.300 0.025 0.000 0.844 367 V CB 1.513 33.340 31.823 0.007 0.000 1.011 367 V HN 0.771 nan 8.190 nan 0.000 0.429 368 N N 2.160 120.812 118.700 -0.081 0.000 2.379 368 N HA 0.283 5.023 4.740 0.000 0.000 0.260 368 N C 0.017 175.482 175.510 -0.074 0.000 1.254 368 N CA -0.570 52.424 53.050 -0.092 0.000 0.958 368 N CB 0.626 39.028 38.487 -0.140 0.000 1.208 368 N HN 0.729 nan 8.380 nan 0.000 0.532 369 Q N 0.799 120.560 119.800 -0.065 0.000 2.337 369 Q HA 0.054 4.394 4.340 0.000 0.000 0.270 369 Q C -0.461 175.505 176.000 -0.056 0.000 1.002 369 Q CA 0.362 56.135 55.803 -0.050 0.000 0.888 369 Q CB 0.035 28.750 28.738 -0.039 0.000 1.222 369 Q HN 0.456 nan 8.270 nan 0.000 0.400 370 N N 0.732 119.406 118.700 -0.042 0.000 2.776 370 N HA -0.198 4.542 4.740 0.000 0.000 0.249 370 N C -1.320 174.159 175.510 -0.052 0.000 1.111 370 N CA 0.955 53.982 53.050 -0.038 0.000 0.711 370 N CB -1.730 36.737 38.487 -0.032 0.000 1.065 370 N HN 0.657 nan 8.380 nan 0.000 0.556 371 A N 0.830 123.618 122.820 -0.053 0.000 2.371 371 A HA 0.662 4.982 4.320 0.000 0.000 0.257 371 A C 0.884 178.456 177.584 -0.020 0.000 1.089 371 A CA 0.141 52.162 52.037 -0.027 0.000 0.794 371 A CB 0.648 19.671 19.000 0.040 0.000 1.029 371 A HN 0.470 nan 8.150 nan 0.000 0.488 372 R N 0.815 121.334 120.500 0.031 0.000 2.712 372 R HA 0.614 4.954 4.340 0.000 0.000 0.272 372 R C -2.141 174.194 176.300 0.059 0.000 1.032 372 R CA -0.925 55.172 56.100 -0.005 0.000 0.874 372 R CB 0.889 31.207 30.300 0.030 0.000 1.256 372 R HN 0.458 nan 8.270 nan 0.000 0.468 373 L N 2.336 123.578 121.223 0.031 0.000 2.305 373 L HA 0.424 4.764 4.340 0.000 0.000 0.284 373 L C -0.858 176.084 176.870 0.121 0.000 1.013 373 L CA -1.371 53.518 54.840 0.081 0.000 0.819 373 L CB 1.715 43.825 42.059 0.084 0.000 1.227 373 L HN 0.402 nan 8.230 nan 0.000 0.417 374 L N 5.033 126.345 121.223 0.148 0.000 2.257 374 L HA 0.424 4.764 4.340 0.000 0.000 0.290 374 L C 0.120 177.061 176.870 0.120 0.000 1.044 374 L CA -0.141 54.820 54.840 0.202 0.000 0.810 374 L CB 1.102 43.365 42.059 0.341 0.000 1.193 374 L HN 0.531 nan 8.230 nan 0.000 0.425 375 M N 2.807 122.400 119.600 -0.013 0.000 2.238 375 M HA 0.523 5.003 4.480 0.000 0.000 0.350 375 M C 0.515 176.527 176.300 -0.479 0.000 1.138 375 M CA -0.339 54.776 55.300 -0.309 0.000 1.040 375 M CB 1.480 33.851 32.600 -0.381 0.000 1.639 375 M HN 0.595 nan 8.290 nan 0.000 0.451 376 G N 3.424 111.809 108.800 -0.692 0.000 2.544 376 G HA2 0.678 4.638 3.960 0.000 0.000 0.313 376 G HA3 0.678 4.638 3.960 0.000 0.000 0.313 376 G C -1.813 172.707 174.900 -0.633 0.000 1.316 376 G CA -0.214 44.278 45.100 -1.014 0.000 0.944 376 G HN 0.560 nan 8.290 nan 0.000 0.489 377 Y N 0.138 120.502 120.300 0.106 0.000 2.485 377 Y HA 0.584 5.134 4.550 0.000 0.000 0.345 377 Y C 0.266 176.427 175.900 0.435 0.000 0.998 377 Y CA -1.040 57.304 58.100 0.406 0.000 1.059 377 Y CB 2.695 41.522 38.460 0.612 0.000 1.234 377 Y HN 0.511 nan 8.280 nan 0.000 0.461 378 E N 2.645 123.183 120.200 0.564 0.000 2.191 378 E HA 0.461 4.811 4.350 0.000 0.000 0.263 378 E C -1.873 174.901 176.600 0.290 0.000 0.881 378 E CA -0.667 55.902 56.400 0.283 0.000 0.757 378 E CB 1.258 31.149 29.700 0.318 0.000 1.147 378 E HN 0.585 nan 8.360 nan 0.000 0.414 379 Y N 1.735 122.053 120.300 0.030 0.000 2.670 379 Y HA 0.630 5.180 4.550 0.000 0.000 0.334 379 Y C -1.973 173.899 175.900 -0.046 0.000 1.185 379 Y CA -1.469 56.559 58.100 -0.120 0.000 1.053 379 Y CB 0.733 38.993 38.460 -0.332 0.000 1.298 379 Y HN 0.199 nan 8.280 nan 0.000 0.459 380 F N 0.692 120.762 119.950 0.200 0.000 2.492 380 F HA 0.805 5.332 4.527 0.000 0.000 0.327 380 F C 0.212 176.084 175.800 0.120 0.000 1.079 380 F CA -0.888 57.170 58.000 0.096 0.000 0.967 380 F CB 2.179 41.177 39.000 -0.005 0.000 1.169 380 F HN 0.751 nan 8.300 nan 0.000 0.472 381 T N 0.747 115.456 114.554 0.257 0.000 2.885 381 T HA 0.488 4.838 4.350 0.000 0.000 0.322 381 T C -1.115 173.628 174.700 0.072 0.000 1.387 381 T CA -0.676 61.519 62.100 0.158 0.000 1.041 381 T CB 1.058 69.992 68.868 0.111 0.000 1.287 381 T HN 0.717 nan 8.240 nan 0.000 0.491 382 S N 2.874 118.609 115.700 0.059 0.000 2.586 382 S HA 0.434 4.904 4.470 0.000 0.000 0.274 382 S C 1.313 175.926 174.600 0.022 0.000 1.281 382 S CA -0.760 57.451 58.200 0.019 0.000 1.035 382 S CB 1.262 64.472 63.200 0.016 0.000 0.962 382 S HN 0.809 nan 8.310 nan 0.000 0.512 383 R N 1.191 121.692 120.500 0.002 0.000 2.105 383 R HA -0.005 4.335 4.340 0.000 0.000 0.239 383 R C 1.303 177.617 176.300 0.023 0.000 1.135 383 R CA 1.799 57.901 56.100 0.003 0.000 0.967 383 R CB -0.987 29.317 30.300 0.007 0.000 0.861 383 R HN 0.925 nan 8.270 nan 0.000 0.442 384 T N 0.000 114.569 114.554 0.025 0.000 3.816 384 T HA 0.000 4.350 4.350 0.000 0.000 0.228 384 T CA 0.000 62.118 62.100 0.030 0.000 1.349 384 T CB 0.000 68.882 68.868 0.024 0.000 0.612 384 T HN 0.000 nan 8.240 nan 0.000 0.658