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 3ih3_1_A DATA FIRST_RESID -1 DATA SEQUENCE GHXLSKRDAI LKAAVEVFGK KGYDRATTDE IAEKAGVAKG LIFHYFKNKE DATA SEQUENCE ELYYQAYXSV TEKLQKEFEN FLXKNRNRDI FDFXERWIEK KLEYSASHPE DATA SEQUENCE EADFLITLVS VDEGLRKRIL LDLEKSQRVF FDFVREKLKD LDLAEDVTEE DATA SEQUENCE IALKFLXWFF SGFEEVYLRT YQGKPELLKR DXNTLVEEVK VXLRILKKGX DATA SEQUENCE TK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.949 3.960 -0.018 0.000 0.244 -1 G C 0.000 174.801 174.900 -0.165 0.000 0.946 -1 G CA 0.000 44.977 45.100 -0.206 0.000 0.502 3 S N 1.418 117.099 115.700 -0.032 0.000 2.550 3 S HA 0.073 4.532 4.470 -0.018 0.000 0.285 3 S C 0.981 175.518 174.600 -0.105 0.000 1.326 3 S CA -0.183 57.975 58.200 -0.069 0.000 1.037 3 S CB 0.779 63.924 63.200 -0.090 0.000 0.838 3 S HN 0.668 nan 8.310 nan 0.000 0.519 4 K N 1.940 122.248 120.400 -0.153 0.000 2.147 4 K HA -0.103 4.206 4.320 -0.018 0.000 0.205 4 K C 2.247 178.675 176.600 -0.287 0.000 1.049 4 K CA 1.414 57.597 56.287 -0.173 0.000 0.936 4 K CB -0.461 31.962 32.500 -0.128 0.000 0.722 4 K HN 0.739 nan 8.250 nan 0.000 0.446 5 R N 1.256 121.468 120.500 -0.480 0.000 2.073 5 R HA -0.128 4.201 4.340 -0.018 0.000 0.234 5 R C 1.512 177.768 176.300 -0.074 0.000 1.134 5 R CA 1.762 57.629 56.100 -0.388 0.000 0.952 5 R CB 0.014 30.059 30.300 -0.424 0.000 0.850 5 R HN 0.097 nan 8.270 nan 0.000 0.433 6 D N -0.191 120.161 120.400 -0.080 0.000 2.224 6 D HA -0.058 4.571 4.640 -0.018 0.000 0.205 6 D C 1.568 177.848 176.300 -0.033 0.000 0.965 6 D CA 1.175 55.156 54.000 -0.032 0.000 0.852 6 D CB -0.066 40.715 40.800 -0.030 0.000 0.947 6 D HN 0.359 nan 8.370 nan 0.000 0.494 7 A N 0.661 123.457 122.820 -0.040 0.000 1.873 7 A HA -0.104 4.205 4.320 -0.018 0.000 0.215 7 A C 2.299 179.868 177.584 -0.026 0.000 1.186 7 A CA 0.749 52.767 52.037 -0.032 0.000 0.616 7 A CB -0.633 18.351 19.000 -0.026 0.000 0.823 7 A HN 0.156 nan 8.150 nan 0.000 0.442 8 I N -0.128 120.446 120.570 0.007 0.000 2.127 8 I HA -0.290 3.869 4.170 -0.018 0.000 0.241 8 I C 2.403 178.485 176.117 -0.057 0.000 1.075 8 I CA 1.305 62.623 61.300 0.030 0.000 1.334 8 I CB -0.414 37.709 38.000 0.204 0.000 1.040 8 I HN 0.277 nan 8.210 nan 0.000 0.405 9 L N 0.574 121.768 121.223 -0.048 0.000 2.042 9 L HA -0.250 4.079 4.340 -0.018 0.000 0.210 9 L C 2.662 179.433 176.870 -0.165 0.000 1.076 9 L CA 1.544 56.309 54.840 -0.125 0.000 0.749 9 L CB -0.653 41.369 42.059 -0.062 0.000 0.893 9 L HN 0.289 nan 8.230 nan 0.000 0.432 10 K N 0.551 120.882 120.400 -0.116 0.000 2.057 10 K HA -0.168 4.141 4.320 -0.018 0.000 0.206 10 K C 2.134 178.652 176.600 -0.137 0.000 1.050 10 K CA 1.308 57.522 56.287 -0.123 0.000 0.935 10 K CB -0.062 32.391 32.500 -0.078 0.000 0.715 10 K HN 0.241 nan 8.250 nan 0.000 0.439 11 A N 1.191 123.938 122.820 -0.121 0.000 1.930 11 A HA -0.055 4.255 4.320 -0.018 0.000 0.217 11 A C 2.349 179.811 177.584 -0.202 0.000 1.175 11 A CA 1.698 53.657 52.037 -0.131 0.000 0.627 11 A CB -0.764 18.176 19.000 -0.101 0.000 0.815 11 A HN 0.498 nan 8.150 nan 0.000 0.443 12 A N -0.381 122.296 122.820 -0.239 0.000 1.865 12 A HA -0.074 4.235 4.320 -0.018 0.000 0.217 12 A C 2.209 179.620 177.584 -0.289 0.000 1.191 12 A CA 1.937 53.777 52.037 -0.328 0.000 0.623 12 A CB -1.118 17.765 19.000 -0.196 0.000 0.826 12 A HN 0.447 nan 8.150 nan 0.000 0.444 13 V N 0.027 119.706 119.914 -0.392 0.000 2.392 13 V HA -0.305 3.804 4.120 -0.018 0.000 0.249 13 V C 2.419 178.394 176.094 -0.197 0.000 1.059 13 V CA 2.465 64.398 62.300 -0.612 0.000 1.051 13 V CB -0.868 30.605 31.823 -0.585 0.000 0.658 13 V HN 0.658 nan 8.190 nan 0.000 0.455 14 E N -0.394 119.724 120.200 -0.137 0.000 2.028 14 E HA -0.132 4.207 4.350 -0.018 0.000 0.190 14 E C 2.245 178.836 176.600 -0.014 0.000 0.984 14 E CA 1.374 57.742 56.400 -0.052 0.000 0.800 14 E CB -0.172 29.487 29.700 -0.070 0.000 0.758 14 E HN 0.432 nan 8.360 nan 0.000 0.448 15 V N 0.835 120.695 119.914 -0.091 0.000 2.307 15 V HA -0.220 3.889 4.120 -0.018 0.000 0.245 15 V C 1.970 178.085 176.094 0.036 0.000 1.045 15 V CA 1.494 63.739 62.300 -0.092 0.000 1.024 15 V CB -0.551 31.134 31.823 -0.230 0.000 0.651 15 V HN 0.163 nan 8.190 nan 0.000 0.449 16 F N 1.805 121.842 119.950 0.145 0.000 2.065 16 F HA -0.150 4.365 4.527 -0.019 0.000 0.298 16 F C 2.506 178.496 175.800 0.316 0.000 1.112 16 F CA 1.620 59.803 58.000 0.306 0.000 1.212 16 F CB -1.616 37.699 39.000 0.524 0.000 0.975 16 F HN 0.202 nan 8.300 nan 0.000 0.476 17 G N -0.869 108.238 108.800 0.511 0.000 2.469 17 G HA2 -0.298 3.651 3.960 -0.018 0.000 0.219 17 G HA3 -0.298 3.651 3.960 -0.018 0.000 0.219 17 G C 1.788 176.818 174.900 0.218 0.000 1.150 17 G CA 1.148 46.460 45.100 0.352 0.000 0.763 17 G HN 0.234 nan 8.290 nan 0.000 0.561 18 K N 0.259 120.757 120.400 0.163 0.000 2.007 18 K HA 0.090 4.400 4.320 -0.018 0.000 0.206 18 K C 2.533 179.200 176.600 0.112 0.000 1.047 18 K CA 1.161 57.511 56.287 0.105 0.000 0.937 18 K CB -0.017 32.519 32.500 0.060 0.000 0.718 18 K HN 0.200 nan 8.250 nan 0.000 0.438 19 K N -0.997 119.484 120.400 0.136 0.000 2.308 19 K HA 0.212 4.521 4.320 -0.018 0.000 0.197 19 K C 0.421 177.117 176.600 0.159 0.000 1.049 19 K CA 0.653 57.011 56.287 0.119 0.000 0.991 19 K CB 0.821 33.376 32.500 0.092 0.000 0.836 19 K HN 0.292 nan 8.250 nan 0.000 0.500 20 G N 1.144 110.095 108.800 0.252 0.000 2.662 20 G HA2 -0.309 3.640 3.960 -0.018 0.000 0.686 20 G HA3 -0.309 3.640 3.960 -0.018 0.000 0.686 20 G C -0.005 175.133 174.900 0.396 0.000 1.271 20 G CA -0.167 45.105 45.100 0.287 0.000 0.816 20 G HN 0.135 nan 8.290 nan 0.000 0.608 21 Y N 0.678 121.111 120.300 0.220 0.000 2.081 21 Y HA -0.167 4.372 4.550 -0.019 0.000 0.280 21 Y C 2.537 178.543 175.900 0.178 0.000 1.163 21 Y CA 3.010 61.196 58.100 0.142 0.000 1.135 21 Y CB -0.130 38.169 38.460 -0.267 0.000 0.970 21 Y HN 0.596 nan 8.280 nan 0.000 0.498 22 D N -0.468 119.953 120.400 0.036 0.000 2.097 22 D HA -0.126 4.503 4.640 -0.018 0.000 0.197 22 D C 2.341 178.615 176.300 -0.044 0.000 0.984 22 D CA 1.556 55.518 54.000 -0.063 0.000 0.826 22 D CB -0.294 40.536 40.800 0.050 0.000 0.973 22 D HN 0.385 nan 8.370 nan 0.000 0.460 23 R N 0.662 121.181 120.500 0.031 0.000 2.115 23 R HA 0.146 4.475 4.340 -0.018 0.000 0.226 23 R C 0.998 177.313 176.300 0.025 0.000 1.100 23 R CA 0.481 56.599 56.100 0.031 0.000 0.980 23 R CB -0.111 30.219 30.300 0.050 0.000 0.875 23 R HN 0.033 nan 8.270 nan 0.000 0.445 24 A N 1.517 124.375 122.820 0.064 0.000 2.445 24 A HA 0.176 4.485 4.320 -0.018 0.000 0.242 24 A C 0.366 177.931 177.584 -0.032 0.000 1.075 24 A CA 0.143 52.193 52.037 0.021 0.000 0.777 24 A CB 0.269 19.299 19.000 0.051 0.000 1.013 24 A HN 0.316 nan 8.150 nan 0.000 0.493 25 T N -1.551 112.962 114.554 -0.069 0.000 2.863 25 T HA 0.488 4.827 4.350 -0.018 0.000 0.285 25 T C 0.991 175.642 174.700 -0.081 0.000 1.009 25 T CA 0.107 62.174 62.100 -0.054 0.000 0.989 25 T CB 1.286 70.135 68.868 -0.033 0.000 1.004 25 T HN 1.068 nan 8.240 nan 0.000 0.455 26 T N -0.566 113.967 114.554 -0.035 0.000 2.915 26 T HA -0.089 4.250 4.350 -0.018 0.000 0.269 26 T C 1.174 175.871 174.700 -0.005 0.000 1.071 26 T CA 1.122 63.212 62.100 -0.017 0.000 1.132 26 T CB -0.602 68.304 68.868 0.063 0.000 0.878 26 T HN 0.599 nan 8.240 nan 0.000 0.479 27 D N 1.706 122.106 120.400 -0.001 0.000 2.106 27 D HA -0.153 4.476 4.640 -0.018 0.000 0.191 27 D C 2.013 178.303 176.300 -0.017 0.000 0.997 27 D CA 1.840 55.840 54.000 0.000 0.000 0.834 27 D CB -0.477 40.322 40.800 -0.002 0.000 0.956 27 D HN 0.739 nan 8.370 nan 0.000 0.448 28 E N 0.236 120.413 120.200 -0.039 0.000 2.072 28 E HA -0.126 4.213 4.350 -0.018 0.000 0.191 28 E C 2.302 178.859 176.600 -0.071 0.000 0.985 28 E CA 0.569 56.938 56.400 -0.052 0.000 0.801 28 E CB -0.174 29.489 29.700 -0.062 0.000 0.750 28 E HN 0.237 nan 8.360 nan 0.000 0.452 29 I N 0.850 121.356 120.570 -0.107 0.000 2.335 29 I HA -0.260 3.899 4.170 -0.018 0.000 0.251 29 I C 2.409 178.490 176.117 -0.061 0.000 1.129 29 I CA 1.031 62.252 61.300 -0.131 0.000 1.402 29 I CB -0.208 37.666 38.000 -0.210 0.000 1.069 29 I HN 0.244 nan 8.210 nan 0.000 0.424 30 A N 0.471 123.278 122.820 -0.021 0.000 1.878 30 A HA -0.098 4.211 4.320 -0.018 0.000 0.213 30 A C 2.444 180.033 177.584 0.009 0.000 1.192 30 A CA 1.458 53.505 52.037 0.018 0.000 0.619 30 A CB -0.987 18.042 19.000 0.048 0.000 0.837 30 A HN 0.363 nan 8.150 nan 0.000 0.446 31 E N 0.546 120.745 120.200 -0.002 0.000 2.065 31 E HA -0.334 4.005 4.350 -0.018 0.000 0.201 31 E C 1.988 178.581 176.600 -0.013 0.000 1.016 31 E CA 2.296 58.693 56.400 -0.005 0.000 0.818 31 E CB -0.701 28.992 29.700 -0.011 0.000 0.749 31 E HN 0.628 nan 8.360 nan 0.000 0.453 32 K N -0.485 119.899 120.400 -0.027 0.000 2.148 32 K HA 0.162 4.471 4.320 -0.018 0.000 0.204 32 K C 2.095 178.677 176.600 -0.030 0.000 1.050 32 K CA 1.157 57.423 56.287 -0.035 0.000 0.942 32 K CB -0.197 32.270 32.500 -0.056 0.000 0.724 32 K HN 0.377 nan 8.250 nan 0.000 0.446 33 A N -0.407 122.400 122.820 -0.023 0.000 2.178 33 A HA 0.246 4.555 4.320 -0.018 0.000 0.211 33 A C 1.110 178.694 177.584 0.001 0.000 1.157 33 A CA 0.609 52.638 52.037 -0.012 0.000 0.780 33 A CB -0.426 18.575 19.000 0.001 0.000 0.828 33 A HN 0.384 nan 8.150 nan 0.000 0.476 34 G N -0.481 108.321 108.800 0.005 0.000 2.324 34 G HA2 0.030 3.979 3.960 -0.018 0.000 0.292 34 G HA3 0.030 3.979 3.960 -0.018 0.000 0.292 34 G C 0.058 174.973 174.900 0.025 0.000 1.079 34 G CA 0.675 45.781 45.100 0.010 0.000 1.026 34 G HN 1.848 nan 8.290 nan 0.000 0.506 35 V N -3.459 116.477 119.914 0.037 0.000 3.130 35 V HA 0.982 5.091 4.120 -0.018 0.000 0.310 35 V C 0.479 176.609 176.094 0.061 0.000 1.158 35 V CA -0.765 61.571 62.300 0.059 0.000 1.029 35 V CB 1.633 33.511 31.823 0.091 0.000 1.057 35 V HN 1.919 nan 8.190 nan 0.000 0.436 36 A N 1.498 124.359 122.820 0.068 0.000 2.425 36 A HA 0.622 4.931 4.320 -0.018 0.000 0.249 36 A C 1.551 179.186 177.584 0.084 0.000 1.084 36 A CA 0.440 52.515 52.037 0.064 0.000 0.781 36 A CB 0.359 19.395 19.000 0.060 0.000 1.019 36 A HN 2.046 nan 8.150 nan 0.000 0.490 37 K N 2.025 122.466 120.400 0.068 0.000 2.107 37 K HA -0.184 4.125 4.320 -0.018 0.000 0.211 37 K C 2.114 178.786 176.600 0.120 0.000 1.049 37 K CA 2.707 59.041 56.287 0.078 0.000 0.927 37 K CB -1.587 30.942 32.500 0.049 0.000 0.714 37 K HN 1.489 nan 8.250 nan 0.000 0.452 38 G N 0.294 109.162 108.800 0.114 0.000 2.559 38 G HA2 0.015 3.964 3.960 -0.018 0.000 0.216 38 G HA3 0.015 3.964 3.960 -0.018 0.000 0.216 38 G C 1.605 176.651 174.900 0.244 0.000 1.126 38 G CA 0.794 45.992 45.100 0.164 0.000 0.778 38 G HN 0.473 nan 8.290 nan 0.000 0.543 39 L N 0.208 121.553 121.223 0.204 0.000 2.240 39 L HA 0.055 4.384 4.340 -0.018 0.000 0.211 39 L C 3.378 180.434 176.870 0.310 0.000 1.106 39 L CA 0.625 55.588 54.840 0.205 0.000 0.793 39 L CB -0.684 41.500 42.059 0.208 0.000 0.927 39 L HN 0.270 nan 8.230 nan 0.000 0.446 40 I N -0.217 120.560 120.570 0.344 0.000 2.127 40 I HA -0.358 3.801 4.170 -0.018 0.000 0.241 40 I C 2.575 178.949 176.117 0.429 0.000 1.075 40 I CA 2.304 63.872 61.300 0.446 0.000 1.334 40 I CB -1.370 36.827 38.000 0.330 0.000 1.040 40 I HN 0.298 nan 8.210 nan 0.000 0.405 41 F N 0.789 120.862 119.950 0.206 0.000 2.087 41 F HA -0.332 4.184 4.527 -0.019 0.000 0.299 41 F C 2.596 178.451 175.800 0.091 0.000 1.100 41 F CA 2.810 60.897 58.000 0.144 0.000 1.226 41 F CB -0.684 38.368 39.000 0.087 0.000 0.983 41 F HN 0.566 nan 8.300 nan 0.000 0.479 42 H N -0.503 118.458 119.070 -0.181 0.000 2.319 42 H HA -0.219 4.326 4.556 -0.018 0.000 0.299 42 H C 1.923 176.904 175.328 -0.579 0.000 1.092 42 H CA 2.556 58.314 56.048 -0.483 0.000 1.302 42 H CB -0.949 28.494 29.762 -0.531 0.000 1.373 42 H HN 0.477 nan 8.280 nan 0.000 0.497 43 Y N -1.675 118.609 120.300 -0.028 0.000 2.490 43 Y HA 0.043 4.583 4.550 -0.017 0.000 0.285 43 Y C 1.552 176.988 175.900 -0.774 0.000 1.117 43 Y CA 0.549 58.375 58.100 -0.457 0.000 1.262 43 Y CB 0.222 38.188 38.460 -0.822 0.000 1.043 43 Y HN 0.085 nan 8.280 nan 0.000 0.553 44 F N -2.295 117.743 119.950 0.146 0.000 2.856 44 F HA 0.290 4.807 4.527 -0.017 0.000 0.338 44 F C 1.677 177.511 175.800 0.057 0.000 1.005 44 F CA 0.485 58.564 58.000 0.131 0.000 1.155 44 F CB 0.182 39.303 39.000 0.201 0.000 1.010 44 F HN -0.270 nan 8.300 nan 0.000 0.587 45 K N 0.876 121.327 120.400 0.085 0.000 5.642 45 K HA -0.316 3.993 4.320 -0.018 0.000 0.459 45 K C 0.131 176.893 176.600 0.270 0.000 0.362 45 K CA 1.818 58.118 56.287 0.022 0.000 1.950 45 K CB -2.566 29.933 32.500 -0.002 0.000 0.644 45 K HN 0.756 nan 8.250 nan 0.000 0.651 46 N N -2.090 116.776 118.700 0.275 0.000 2.825 46 N HA 0.484 5.213 4.740 -0.018 0.000 0.253 46 N C 0.209 175.893 175.510 0.289 0.000 1.426 46 N CA -0.155 53.058 53.050 0.271 0.000 0.851 46 N CB 1.357 39.974 38.487 0.217 0.000 1.470 46 N HN 0.350 nan 8.380 nan 0.000 0.517 47 K N -0.281 120.283 120.400 0.273 0.000 2.147 47 K HA -0.176 4.133 4.320 -0.018 0.000 0.205 47 K C 1.286 178.156 176.600 0.449 0.000 1.049 47 K CA 1.564 58.054 56.287 0.339 0.000 0.936 47 K CB -0.002 32.645 32.500 0.245 0.000 0.722 47 K HN 0.692 nan 8.250 nan 0.000 0.446 48 E N 0.475 120.904 120.200 0.382 0.000 2.047 48 E HA -0.252 4.087 4.350 -0.018 0.000 0.191 48 E C 1.849 178.639 176.600 0.317 0.000 0.987 48 E CA 1.432 58.042 56.400 0.349 0.000 0.799 48 E CB -0.015 29.809 29.700 0.207 0.000 0.752 48 E HN 0.255 nan 8.360 nan 0.000 0.449 49 E N 0.443 120.813 120.200 0.283 0.000 2.077 49 E HA -0.191 4.148 4.350 -0.018 0.000 0.193 49 E C 1.981 178.795 176.600 0.357 0.000 0.989 49 E CA 0.807 57.395 56.400 0.312 0.000 0.800 49 E CB -0.395 29.472 29.700 0.278 0.000 0.746 49 E HN 0.286 nan 8.360 nan 0.000 0.452 50 L N 0.060 121.447 121.223 0.272 0.000 1.990 50 L HA -0.207 4.122 4.340 -0.018 0.000 0.213 50 L C 2.166 179.160 176.870 0.206 0.000 1.072 50 L CA 2.240 57.090 54.840 0.018 0.000 0.755 50 L CB -1.378 40.713 42.059 0.054 0.000 0.889 50 L HN 0.374 nan 8.230 nan 0.000 0.432 51 Y N -1.339 119.105 120.300 0.240 0.000 2.151 51 Y HA -0.382 4.157 4.550 -0.018 0.000 0.284 51 Y C 2.597 178.613 175.900 0.193 0.000 1.166 51 Y CA 2.358 60.498 58.100 0.068 0.000 1.163 51 Y CB -0.557 37.775 38.460 -0.213 0.000 0.974 51 Y HN 0.427 nan 8.280 nan 0.000 0.511 52 Y N 0.581 121.042 120.300 0.269 0.000 2.133 52 Y HA -0.263 4.277 4.550 -0.017 0.000 0.287 52 Y C 2.432 178.441 175.900 0.181 0.000 1.134 52 Y CA 2.045 60.274 58.100 0.215 0.000 1.133 52 Y CB -0.571 37.989 38.460 0.166 0.000 0.987 52 Y HN 0.117 nan 8.280 nan 0.000 0.502 53 Q N 0.506 120.430 119.800 0.206 0.000 2.096 53 Q HA -0.196 4.133 4.340 -0.018 0.000 0.204 53 Q C 2.572 178.574 176.000 0.004 0.000 0.982 53 Q CA 1.535 57.404 55.803 0.110 0.000 0.850 53 Q CB -1.035 27.903 28.738 0.333 0.000 0.901 53 Q HN 0.650 nan 8.270 nan 0.000 0.422 54 A N 0.147 122.953 122.820 -0.024 0.000 1.908 54 A HA -0.180 4.129 4.320 -0.018 0.000 0.218 54 A C 1.245 178.836 177.584 0.013 0.000 1.181 54 A CA 0.855 52.831 52.037 -0.101 0.000 0.627 54 A CB -0.760 18.125 19.000 -0.190 0.000 0.818 54 A HN 0.330 nan 8.150 nan 0.000 0.445 58 V N 3.237 123.124 119.914 -0.044 0.000 2.379 58 V HA -0.065 4.045 4.120 -0.018 0.000 0.245 58 V C 2.984 179.042 176.094 -0.060 0.000 1.044 58 V CA 2.589 64.867 62.300 -0.036 0.000 1.036 58 V CB -1.262 30.556 31.823 -0.008 0.000 0.664 58 V HN 0.870 nan 8.190 nan 0.000 0.453 59 T N -1.863 112.632 114.554 -0.098 0.000 2.867 59 T HA -0.230 4.109 4.350 -0.018 0.000 0.268 59 T C 1.725 176.418 174.700 -0.011 0.000 1.057 59 T CA 1.552 63.620 62.100 -0.053 0.000 1.136 59 T CB -0.307 68.565 68.868 0.006 0.000 0.874 59 T HN 0.581 nan 8.240 nan 0.000 0.466 60 E N 1.264 121.463 120.200 -0.003 0.000 2.058 60 E HA -0.212 4.127 4.350 -0.018 0.000 0.194 60 E C 2.426 179.035 176.600 0.015 0.000 0.997 60 E CA 1.338 57.746 56.400 0.014 0.000 0.801 60 E CB -0.061 29.649 29.700 0.017 0.000 0.746 60 E HN 0.398 nan 8.360 nan 0.000 0.450 61 K N 0.317 120.724 120.400 0.011 0.000 2.044 61 K HA -0.146 4.163 4.320 -0.018 0.000 0.210 61 K C 2.242 178.827 176.600 -0.025 0.000 1.049 61 K CA 1.478 57.775 56.287 0.017 0.000 0.927 61 K CB -0.762 31.768 32.500 0.050 0.000 0.713 61 K HN 0.315 nan 8.250 nan 0.000 0.443 62 L N 0.430 121.609 121.223 -0.072 0.000 2.046 62 L HA -0.215 4.114 4.340 -0.018 0.000 0.208 62 L C 2.901 179.790 176.870 0.031 0.000 1.077 62 L CA 1.747 56.519 54.840 -0.115 0.000 0.747 62 L CB -0.683 41.312 42.059 -0.108 0.000 0.896 62 L HN 0.309 nan 8.230 nan 0.000 0.432 63 Q N 0.754 120.583 119.800 0.047 0.000 2.096 63 Q HA -0.181 4.148 4.340 -0.018 0.000 0.204 63 Q C 2.364 178.428 176.000 0.107 0.000 0.982 63 Q CA 2.026 57.889 55.803 0.100 0.000 0.850 63 Q CB -0.076 28.705 28.738 0.071 0.000 0.901 63 Q HN 0.127 nan 8.270 nan 0.000 0.422 64 K N 0.343 120.779 120.400 0.060 0.000 2.063 64 K HA -0.130 4.179 4.320 -0.018 0.000 0.208 64 K C 2.034 178.660 176.600 0.043 0.000 1.048 64 K CA 1.437 57.750 56.287 0.043 0.000 0.928 64 K CB -0.576 31.945 32.500 0.036 0.000 0.713 64 K HN 0.480 nan 8.250 nan 0.000 0.442 65 E N -0.287 119.951 120.200 0.064 0.000 2.049 65 E HA -0.179 4.160 4.350 -0.018 0.000 0.198 65 E C 1.906 178.561 176.600 0.093 0.000 1.007 65 E CA 1.537 58.001 56.400 0.107 0.000 0.809 65 E CB -0.485 29.282 29.700 0.111 0.000 0.749 65 E HN 0.473 nan 8.360 nan 0.000 0.450 66 F N 2.179 122.079 119.950 -0.083 0.000 2.102 66 F HA -0.155 4.361 4.527 -0.019 0.000 0.298 66 F C 2.134 177.748 175.800 -0.310 0.000 1.105 66 F CA 1.650 59.375 58.000 -0.458 0.000 1.239 66 F CB -0.098 38.641 39.000 -0.435 0.000 0.991 66 F HN -0.028 nan 8.300 nan 0.000 0.474 67 E N -0.105 119.933 120.200 -0.271 0.000 2.153 67 E HA -0.207 4.132 4.350 -0.018 0.000 0.194 67 E C 1.817 178.242 176.600 -0.291 0.000 0.988 67 E CA 1.057 57.268 56.400 -0.315 0.000 0.811 67 E CB -0.248 29.402 29.700 -0.082 0.000 0.746 67 E HN 0.447 nan 8.360 nan 0.000 0.466 68 N N 0.571 119.163 118.700 -0.181 0.000 2.142 68 N HA -0.152 4.577 4.740 -0.018 0.000 0.186 68 N C 1.555 176.955 175.510 -0.182 0.000 1.023 68 N CA 0.834 53.806 53.050 -0.131 0.000 0.852 68 N CB -0.452 38.011 38.487 -0.038 0.000 0.998 68 N HN 0.142 nan 8.380 nan 0.000 0.424 69 F N 1.673 121.394 119.950 -0.382 0.000 2.102 69 F HA -0.028 4.489 4.527 -0.017 0.000 0.298 69 F C 1.245 176.729 175.800 -0.526 0.000 1.105 69 F CA 0.208 57.954 58.000 -0.423 0.000 1.239 69 F CB -0.427 38.268 39.000 -0.509 0.000 0.991 69 F HN -0.035 nan 8.300 nan 0.000 0.474 73 N N 0.785 119.230 118.700 -0.425 0.000 2.203 73 N HA 0.128 4.857 4.740 -0.018 0.000 0.207 73 N C 1.513 177.068 175.510 0.075 0.000 1.130 73 N CA 0.308 53.173 53.050 -0.307 0.000 0.861 73 N CB 0.542 38.535 38.487 -0.824 0.000 1.005 73 N HN 0.377 nan 8.380 nan 0.000 0.507 74 R N 1.756 122.243 120.500 -0.021 0.000 2.134 74 R HA -0.137 4.192 4.340 -0.018 0.000 0.248 74 R C 0.940 177.372 176.300 0.220 0.000 1.143 74 R CA 1.722 57.830 56.100 0.014 0.000 0.957 74 R CB -0.023 30.233 30.300 -0.072 0.000 0.867 74 R HN 0.110 nan 8.270 nan 0.000 0.441 75 N N 0.557 119.334 118.700 0.128 0.000 2.461 75 N HA -0.022 4.707 4.740 -0.018 0.000 0.188 75 N C -0.029 175.564 175.510 0.137 0.000 1.134 75 N CA 0.372 53.490 53.050 0.114 0.000 0.878 75 N CB 0.042 38.562 38.487 0.055 0.000 0.972 75 N HN 0.243 nan 8.380 nan 0.000 0.456 76 R N 1.035 121.661 120.500 0.210 0.000 2.774 76 R HA 0.022 4.351 4.340 -0.018 0.000 0.269 76 R C -0.011 176.417 176.300 0.212 0.000 1.068 76 R CA -0.377 55.855 56.100 0.219 0.000 1.180 76 R CB 0.283 30.765 30.300 0.303 0.000 1.077 76 R HN 0.116 nan 8.270 nan 0.000 0.513 77 D N 0.833 121.343 120.400 0.183 0.000 2.493 77 D HA -0.098 4.531 4.640 -0.018 0.000 0.240 77 D C 1.094 177.532 176.300 0.229 0.000 1.142 77 D CA -0.098 54.006 54.000 0.173 0.000 0.872 77 D CB 0.605 41.510 40.800 0.176 0.000 1.173 77 D HN 0.382 nan 8.370 nan 0.000 0.467 78 I N 4.087 124.721 120.570 0.106 0.000 2.264 78 I HA -0.182 3.977 4.170 -0.018 0.000 0.248 78 I C 1.180 177.348 176.117 0.086 0.000 1.111 78 I CA 1.550 62.852 61.300 0.002 0.000 1.382 78 I CB -0.362 37.455 38.000 -0.306 0.000 1.060 78 I HN 0.572 nan 8.210 nan 0.000 0.418 79 F N 0.475 120.514 119.950 0.148 0.000 2.163 79 F HA -0.142 4.374 4.527 -0.019 0.000 0.297 79 F C 2.385 178.305 175.800 0.200 0.000 1.094 79 F CA 1.720 59.805 58.000 0.142 0.000 1.290 79 F CB -0.889 38.138 39.000 0.045 0.000 1.017 79 F HN 0.126 nan 8.300 nan 0.000 0.483 80 D N -0.028 120.601 120.400 0.382 0.000 2.123 80 D HA -0.215 4.414 4.640 -0.018 0.000 0.196 80 D C 1.072 177.592 176.300 0.367 0.000 0.992 80 D CA 0.583 54.762 54.000 0.300 0.000 0.833 80 D CB -0.310 40.631 40.800 0.235 0.000 0.954 80 D HN 0.100 nan 8.370 nan 0.000 0.455 84 R N 0.633 121.245 120.500 0.187 0.000 2.081 84 R HA -0.037 4.292 4.340 -0.018 0.000 0.235 84 R C 2.203 178.538 176.300 0.058 0.000 1.131 84 R CA 1.970 58.173 56.100 0.172 0.000 0.960 84 R CB -0.366 30.115 30.300 0.303 0.000 0.856 84 R HN 0.360 nan 8.270 nan 0.000 0.436 85 W N 1.278 122.435 121.300 -0.239 0.000 2.388 85 W HA -0.130 4.521 4.660 -0.014 0.000 0.294 85 W C 1.539 177.899 176.519 -0.264 0.000 1.212 85 W CA 1.006 57.995 57.345 -0.593 0.000 1.271 85 W CB -0.029 29.124 29.460 -0.511 0.000 1.126 85 W HN 0.038 nan 8.180 nan 0.000 0.535 86 I N 0.786 121.240 120.570 -0.194 0.000 2.179 86 I HA -0.337 3.822 4.170 -0.018 0.000 0.242 86 I C 2.462 178.393 176.117 -0.309 0.000 1.088 86 I CA 1.794 62.904 61.300 -0.317 0.000 1.357 86 I CB -0.822 37.062 38.000 -0.192 0.000 1.051 86 I HN 0.011 nan 8.210 nan 0.000 0.409 87 E N 1.093 121.173 120.200 -0.201 0.000 2.065 87 E HA -0.291 4.048 4.350 -0.018 0.000 0.201 87 E C 2.201 178.659 176.600 -0.237 0.000 1.016 87 E CA 1.568 57.864 56.400 -0.173 0.000 0.818 87 E CB 0.120 29.770 29.700 -0.084 0.000 0.749 87 E HN 0.248 nan 8.360 nan 0.000 0.453 88 K N 0.431 120.643 120.400 -0.313 0.000 2.063 88 K HA -0.143 4.166 4.320 -0.018 0.000 0.208 88 K C 2.055 178.367 176.600 -0.480 0.000 1.048 88 K CA 1.014 57.084 56.287 -0.360 0.000 0.928 88 K CB -0.175 32.085 32.500 -0.401 0.000 0.713 88 K HN 0.109 nan 8.250 nan 0.000 0.442 89 K N 0.864 120.813 120.400 -0.753 0.000 2.097 89 K HA -0.050 4.259 4.320 -0.018 0.000 0.205 89 K C 2.336 178.794 176.600 -0.236 0.000 1.050 89 K CA 0.690 56.641 56.287 -0.560 0.000 0.938 89 K CB -0.227 31.891 32.500 -0.638 0.000 0.718 89 K HN 0.129 nan 8.250 nan 0.000 0.442 90 L N 1.298 122.338 121.223 -0.307 0.000 2.012 90 L HA -0.251 4.079 4.340 -0.018 0.000 0.210 90 L C 3.046 179.787 176.870 -0.215 0.000 1.073 90 L CA 2.142 56.762 54.840 -0.366 0.000 0.748 90 L CB -0.972 40.849 42.059 -0.396 0.000 0.891 90 L HN 0.326 nan 8.230 nan 0.000 0.431 91 E N -0.450 119.654 120.200 -0.159 0.000 2.051 91 E HA -0.325 4.014 4.350 -0.018 0.000 0.192 91 E C 1.926 178.523 176.600 -0.005 0.000 0.991 91 E CA 1.628 57.978 56.400 -0.083 0.000 0.799 91 E CB -1.307 28.356 29.700 -0.061 0.000 0.748 91 E HN 0.594 nan 8.360 nan 0.000 0.449 92 Y N 1.591 121.816 120.300 -0.125 0.000 2.128 92 Y HA -0.222 4.322 4.550 -0.010 0.000 0.284 92 Y C 2.887 178.798 175.900 0.020 0.000 1.154 92 Y CA 2.340 60.383 58.100 -0.094 0.000 1.149 92 Y CB -0.293 38.026 38.460 -0.235 0.000 0.976 92 Y HN 0.255 nan 8.280 nan 0.000 0.505 93 S N 0.017 115.803 115.700 0.142 0.000 2.356 93 S HA -0.226 4.233 4.470 -0.018 0.000 0.223 93 S C 2.216 176.841 174.600 0.040 0.000 1.032 93 S CA 1.111 59.391 58.200 0.133 0.000 1.005 93 S CB -0.806 62.520 63.200 0.210 0.000 0.867 93 S HN 0.627 nan 8.310 nan 0.000 0.449 94 A N 1.454 124.257 122.820 -0.027 0.000 1.969 94 A HA -0.070 4.239 4.320 -0.018 0.000 0.218 94 A C 2.272 179.819 177.584 -0.062 0.000 1.169 94 A CA 1.825 53.825 52.037 -0.062 0.000 0.635 94 A CB -0.654 18.278 19.000 -0.112 0.000 0.810 94 A HN 0.610 nan 8.150 nan 0.000 0.445 95 S N -1.530 114.139 115.700 -0.052 0.000 2.501 95 S HA 0.014 4.473 4.470 -0.018 0.000 0.220 95 S C 0.465 174.867 174.600 -0.329 0.000 0.997 95 S CA 0.579 58.700 58.200 -0.133 0.000 0.919 95 S CB -0.351 62.800 63.200 -0.081 0.000 0.778 95 S HN 0.604 nan 8.310 nan 0.000 0.523 96 H N 1.350 120.245 119.070 -0.292 0.000 2.471 96 H HA 0.373 4.922 4.556 -0.012 0.000 0.234 96 H C -2.134 173.123 175.328 -0.117 0.000 1.388 96 H CA -1.746 54.133 56.048 -0.283 0.000 1.198 96 H CB 0.733 30.145 29.762 -0.583 0.000 1.714 96 H HN 0.256 nan 8.280 nan 0.000 0.536 97 P HA -0.161 nan 4.420 nan 0.000 0.218 97 P C 0.827 178.162 177.300 0.059 0.000 1.148 97 P CA 1.144 64.264 63.100 0.033 0.000 0.822 97 P CB 0.734 32.438 31.700 0.007 0.000 0.784 98 E N 0.402 120.626 120.200 0.040 0.000 2.106 98 E HA -0.147 4.192 4.350 -0.018 0.000 0.192 98 E C 2.116 178.789 176.600 0.122 0.000 0.984 98 E CA 1.065 57.501 56.400 0.061 0.000 0.806 98 E CB -0.631 29.077 29.700 0.013 0.000 0.750 98 E HN 0.439 nan 8.360 nan 0.000 0.458 99 E N 0.561 120.838 120.200 0.128 0.000 2.051 99 E HA -0.190 4.149 4.350 -0.018 0.000 0.192 99 E C 2.150 178.871 176.600 0.201 0.000 0.991 99 E CA 0.953 57.468 56.400 0.193 0.000 0.799 99 E CB -0.223 29.608 29.700 0.218 0.000 0.748 99 E HN 0.273 nan 8.360 nan 0.000 0.449 100 A N 2.084 124.998 122.820 0.157 0.000 1.892 100 A HA -0.257 4.052 4.320 -0.018 0.000 0.218 100 A C 1.775 179.412 177.584 0.090 0.000 1.188 100 A CA 2.077 54.180 52.037 0.111 0.000 0.631 100 A CB -0.529 18.538 19.000 0.112 0.000 0.822 100 A HN 0.102 nan 8.150 nan 0.000 0.447 101 D N -1.387 119.086 120.400 0.120 0.000 2.144 101 D HA -0.104 4.525 4.640 -0.018 0.000 0.199 101 D C 1.583 177.982 176.300 0.165 0.000 0.984 101 D CA 1.231 55.304 54.000 0.121 0.000 0.834 101 D CB -0.408 40.468 40.800 0.127 0.000 0.955 101 D HN 0.498 nan 8.370 nan 0.000 0.465 102 F N 1.263 121.246 119.950 0.055 0.000 2.113 102 F HA -0.057 4.458 4.527 -0.020 0.000 0.297 102 F C 1.998 177.837 175.800 0.065 0.000 1.103 102 F CA 1.002 59.044 58.000 0.069 0.000 1.248 102 F CB -0.442 38.568 39.000 0.016 0.000 0.999 102 F HN -0.132 nan 8.300 nan 0.000 0.475 103 L N -0.348 120.707 121.223 -0.281 0.000 2.079 103 L HA -0.224 4.105 4.340 -0.018 0.000 0.210 103 L C 2.653 179.470 176.870 -0.088 0.000 1.081 103 L CA 1.068 55.691 54.840 -0.360 0.000 0.752 103 L CB -0.770 41.165 42.059 -0.207 0.000 0.896 103 L HN 0.150 nan 8.230 nan 0.000 0.433 104 I N -0.158 120.377 120.570 -0.057 0.000 3.001 104 I HA -0.145 4.014 4.170 -0.018 0.000 0.268 104 I C 2.545 178.661 176.117 -0.001 0.000 1.267 104 I CA 1.372 62.656 61.300 -0.028 0.000 1.472 104 I CB -0.823 37.154 38.000 -0.038 0.000 1.089 104 I HN 0.602 nan 8.210 nan 0.000 0.468 105 T N -2.067 112.496 114.554 0.014 0.000 3.113 105 T HA -0.125 4.215 4.350 -0.018 0.000 0.263 105 T C 1.820 176.534 174.700 0.023 0.000 1.143 105 T CA 0.863 63.000 62.100 0.061 0.000 1.090 105 T CB -0.530 68.441 68.868 0.172 0.000 0.922 105 T HN 0.398 nan 8.240 nan 0.000 0.521 106 L N 2.487 123.717 121.223 0.011 0.000 2.127 106 L HA -0.006 4.323 4.340 -0.018 0.000 0.211 106 L C 2.674 179.458 176.870 -0.143 0.000 1.089 106 L CA 1.556 56.330 54.840 -0.110 0.000 0.757 106 L CB -0.848 41.106 42.059 -0.175 0.000 0.899 106 L HN 0.385 nan 8.230 nan 0.000 0.434 107 V N -3.075 116.789 119.914 -0.082 0.000 2.324 107 V HA -0.213 3.896 4.120 -0.018 0.000 0.250 107 V C 2.375 178.419 176.094 -0.084 0.000 1.060 107 V CA 2.091 64.347 62.300 -0.073 0.000 1.042 107 V CB -2.065 29.734 31.823 -0.040 0.000 0.650 107 V HN 0.546 nan 8.190 nan 0.000 0.450 108 S N 0.722 116.379 115.700 -0.072 0.000 2.650 108 S HA 0.473 4.932 4.470 -0.018 0.000 0.219 108 S C 0.851 175.395 174.600 -0.093 0.000 0.960 108 S CA 0.592 58.762 58.200 -0.050 0.000 0.925 108 S CB -0.874 62.330 63.200 0.006 0.000 0.775 108 S HN 1.041 nan 8.310 nan 0.000 0.525 109 V N 0.121 119.899 119.914 -0.228 0.000 2.863 109 V HA 0.484 4.593 4.120 -0.018 0.000 0.307 109 V C -0.243 175.698 176.094 -0.257 0.000 1.061 109 V CA -1.446 60.621 62.300 -0.387 0.000 1.024 109 V CB 0.909 32.243 31.823 -0.816 0.000 1.049 109 V HN 0.391 nan 8.190 nan 0.000 0.471 110 D N 1.963 122.231 120.400 -0.221 0.000 2.449 110 D HA 0.097 4.726 4.640 -0.018 0.000 0.236 110 D C 1.183 177.392 176.300 -0.152 0.000 1.149 110 D CA 0.628 54.550 54.000 -0.130 0.000 0.878 110 D CB 1.055 41.814 40.800 -0.068 0.000 1.198 110 D HN 0.903 nan 8.370 nan 0.000 0.446 111 E N 2.070 122.209 120.200 -0.102 0.000 2.118 111 E HA -0.125 4.214 4.350 -0.018 0.000 0.195 111 E C 2.088 178.629 176.600 -0.099 0.000 0.992 111 E CA 1.667 58.010 56.400 -0.095 0.000 0.804 111 E CB -1.165 28.497 29.700 -0.063 0.000 0.741 111 E HN 0.738 nan 8.360 nan 0.000 0.458 112 G N 0.004 108.749 108.800 -0.091 0.000 2.408 112 G HA2 0.008 3.957 3.960 -0.018 0.000 0.217 112 G HA3 0.008 3.957 3.960 -0.018 0.000 0.217 112 G C 1.733 176.570 174.900 -0.105 0.000 1.150 112 G CA 1.053 46.104 45.100 -0.082 0.000 0.776 112 G HN 0.480 nan 8.290 nan 0.000 0.542 113 L N 0.684 121.816 121.223 -0.151 0.000 2.056 113 L HA 0.122 4.451 4.340 -0.018 0.000 0.207 113 L C 2.707 179.468 176.870 -0.182 0.000 1.078 113 L CA 2.123 56.850 54.840 -0.188 0.000 0.749 113 L CB -0.585 41.269 42.059 -0.341 0.000 0.901 113 L HN 0.248 nan 8.230 nan 0.000 0.433 114 R N -0.526 119.845 120.500 -0.216 0.000 2.096 114 R HA -0.239 4.090 4.340 -0.018 0.000 0.235 114 R C 2.329 178.549 176.300 -0.135 0.000 1.127 114 R CA 1.736 57.713 56.100 -0.205 0.000 0.968 114 R CB -0.153 30.031 30.300 -0.194 0.000 0.861 114 R HN 0.295 nan 8.270 nan 0.000 0.440 115 K N 0.781 121.120 120.400 -0.101 0.000 2.025 115 K HA -0.127 4.182 4.320 -0.018 0.000 0.207 115 K C 2.102 178.675 176.600 -0.045 0.000 1.049 115 K CA 1.617 57.863 56.287 -0.068 0.000 0.933 115 K CB -0.292 32.172 32.500 -0.059 0.000 0.714 115 K HN 0.086 nan 8.250 nan 0.000 0.438 116 R N 0.393 120.869 120.500 -0.040 0.000 2.113 116 R HA -0.172 4.157 4.340 -0.018 0.000 0.244 116 R C 2.198 178.544 176.300 0.076 0.000 1.142 116 R CA 2.262 58.360 56.100 -0.004 0.000 0.953 116 R CB -0.473 29.803 30.300 -0.040 0.000 0.860 116 R HN 0.322 nan 8.270 nan 0.000 0.438 117 I N 0.654 121.263 120.570 0.065 0.000 2.179 117 I HA -0.307 3.852 4.170 -0.018 0.000 0.242 117 I C 2.252 178.369 176.117 0.000 0.000 1.088 117 I CA 1.224 62.557 61.300 0.054 0.000 1.357 117 I CB -0.239 37.668 38.000 -0.154 0.000 1.051 117 I HN 0.250 nan 8.210 nan 0.000 0.409 118 L N 0.112 121.310 121.223 -0.042 0.000 2.131 118 L HA -0.202 4.127 4.340 -0.018 0.000 0.210 118 L C 2.460 179.323 176.870 -0.011 0.000 1.092 118 L CA 1.092 55.912 54.840 -0.033 0.000 0.759 118 L CB -0.437 41.592 42.059 -0.050 0.000 0.903 118 L HN 0.259 nan 8.230 nan 0.000 0.435 119 L N -0.628 120.595 121.223 0.000 0.000 2.044 119 L HA -0.179 4.150 4.340 -0.018 0.000 0.205 119 L C 2.045 178.933 176.870 0.032 0.000 1.075 119 L CA 1.066 55.910 54.840 0.006 0.000 0.747 119 L CB -0.504 41.557 42.059 0.005 0.000 0.903 119 L HN 0.199 nan 8.230 nan 0.000 0.435 120 D N -0.170 120.272 120.400 0.071 0.000 2.310 120 D HA -0.087 4.542 4.640 -0.018 0.000 0.212 120 D C 2.147 178.492 176.300 0.076 0.000 0.965 120 D CA 0.972 55.034 54.000 0.104 0.000 0.879 120 D CB 0.093 41.022 40.800 0.215 0.000 0.921 120 D HN 0.277 nan 8.370 nan 0.000 0.510 121 L N 0.060 121.314 121.223 0.053 0.000 2.529 121 L HA 0.046 4.375 4.340 -0.018 0.000 0.223 121 L C 2.046 178.929 176.870 0.023 0.000 1.113 121 L CA 0.175 55.040 54.840 0.042 0.000 0.861 121 L CB 0.170 42.256 42.059 0.044 0.000 1.012 121 L HN -0.116 nan 8.230 nan 0.000 0.461 122 E N 1.234 121.438 120.200 0.007 0.000 2.077 122 E HA -0.258 4.081 4.350 -0.018 0.000 0.193 122 E C 2.126 178.720 176.600 -0.009 0.000 0.989 122 E CA 1.423 57.811 56.400 -0.020 0.000 0.800 122 E CB 0.068 29.745 29.700 -0.038 0.000 0.746 122 E HN 0.158 nan 8.360 nan 0.000 0.452 123 K N -0.151 120.256 120.400 0.012 0.000 2.103 123 K HA -0.144 4.165 4.320 -0.018 0.000 0.207 123 K C 2.096 178.720 176.600 0.039 0.000 1.048 123 K CA 1.661 57.964 56.287 0.025 0.000 0.930 123 K CB -0.127 32.392 32.500 0.032 0.000 0.716 123 K HN 0.288 nan 8.250 nan 0.000 0.444 124 S N 0.418 116.142 115.700 0.040 0.000 2.362 124 S HA -0.101 4.358 4.470 -0.018 0.000 0.221 124 S C 1.872 176.497 174.600 0.041 0.000 1.032 124 S CA 0.434 58.664 58.200 0.050 0.000 0.973 124 S CB -0.315 62.914 63.200 0.048 0.000 0.849 124 S HN 0.353 nan 8.310 nan 0.000 0.465 125 Q N 0.716 120.529 119.800 0.023 0.000 2.297 125 Q HA 0.047 4.377 4.340 -0.018 0.000 0.208 125 Q C 2.127 178.163 176.000 0.060 0.000 0.981 125 Q CA 0.713 56.527 55.803 0.018 0.000 0.876 125 Q CB -0.196 28.550 28.738 0.013 0.000 0.921 125 Q HN 0.402 nan 8.270 nan 0.000 0.446 126 R N 0.241 120.774 120.500 0.055 0.000 2.237 126 R HA -0.062 4.267 4.340 -0.018 0.000 0.219 126 R C 2.159 178.574 176.300 0.192 0.000 1.080 126 R CA 0.624 56.793 56.100 0.114 0.000 0.995 126 R CB -0.399 29.934 30.300 0.055 0.000 0.875 126 R HN 0.190 nan 8.270 nan 0.000 0.462 127 V N 0.817 120.833 119.914 0.170 0.000 2.255 127 V HA -0.267 3.842 4.120 -0.018 0.000 0.247 127 V C 2.120 178.418 176.094 0.340 0.000 1.051 127 V CA 1.836 64.273 62.300 0.230 0.000 1.018 127 V CB -0.786 31.188 31.823 0.252 0.000 0.641 127 V HN 0.115 nan 8.190 nan 0.000 0.445 128 F N 0.596 120.600 119.950 0.090 0.000 2.102 128 F HA -0.182 4.335 4.527 -0.017 0.000 0.298 128 F C 2.219 178.081 175.800 0.102 0.000 1.105 128 F CA 1.302 59.343 58.000 0.068 0.000 1.239 128 F CB -0.895 37.859 39.000 -0.409 0.000 0.991 128 F HN 0.172 nan 8.300 nan 0.000 0.474 129 F N 1.584 121.446 119.950 -0.146 0.000 2.065 129 F HA -0.291 4.224 4.527 -0.019 0.000 0.298 129 F C 2.237 177.953 175.800 -0.140 0.000 1.112 129 F CA 2.420 60.282 58.000 -0.230 0.000 1.212 129 F CB -0.681 38.244 39.000 -0.124 0.000 0.975 129 F HN -0.038 nan 8.300 nan 0.000 0.476 130 D N -0.390 120.076 120.400 0.111 0.000 2.219 130 D HA -0.184 4.445 4.640 -0.018 0.000 0.205 130 D C 1.978 178.247 176.300 -0.052 0.000 0.970 130 D CA 1.067 55.077 54.000 0.017 0.000 0.851 130 D CB -0.658 40.218 40.800 0.127 0.000 0.943 130 D HN 0.369 nan 8.370 nan 0.000 0.488 131 F N 1.552 121.420 119.950 -0.137 0.000 2.084 131 F HA -0.172 4.344 4.527 -0.018 0.000 0.296 131 F C 2.151 177.784 175.800 -0.278 0.000 1.111 131 F CA 0.936 58.840 58.000 -0.160 0.000 1.224 131 F CB -0.528 38.426 39.000 -0.077 0.000 0.991 131 F HN -0.219 nan 8.300 nan 0.000 0.471 132 V N 1.275 120.864 119.914 -0.541 0.000 2.287 132 V HA -0.336 3.773 4.120 -0.018 0.000 0.248 132 V C 2.625 178.373 176.094 -0.577 0.000 1.053 132 V CA 2.390 64.283 62.300 -0.677 0.000 1.027 132 V CB -0.919 30.494 31.823 -0.683 0.000 0.646 132 V HN 0.343 nan 8.190 nan 0.000 0.447 133 R N -0.139 120.029 120.500 -0.554 0.000 2.091 133 R HA -0.252 4.077 4.340 -0.018 0.000 0.238 133 R C 2.326 178.428 176.300 -0.332 0.000 1.136 133 R CA 2.105 57.934 56.100 -0.453 0.000 0.959 133 R CB -0.199 29.813 30.300 -0.480 0.000 0.856 133 R HN 0.574 nan 8.270 nan 0.000 0.437 134 E N 0.405 120.406 120.200 -0.332 0.000 2.031 134 E HA -0.158 4.181 4.350 -0.018 0.000 0.193 134 E C 1.600 178.009 176.600 -0.318 0.000 0.994 134 E CA 1.518 57.756 56.400 -0.270 0.000 0.800 134 E CB 0.162 29.728 29.700 -0.223 0.000 0.752 134 E HN 0.114 nan 8.360 nan 0.000 0.447 135 K N 0.155 120.258 120.400 -0.496 0.000 2.148 135 K HA -0.051 4.258 4.320 -0.018 0.000 0.204 135 K C 2.227 178.650 176.600 -0.294 0.000 1.050 135 K CA 0.607 56.626 56.287 -0.446 0.000 0.942 135 K CB -0.312 31.785 32.500 -0.672 0.000 0.724 135 K HN 0.280 nan 8.250 nan 0.000 0.446 136 L N 1.482 122.525 121.223 -0.300 0.000 2.127 136 L HA -0.229 4.100 4.340 -0.018 0.000 0.211 136 L C 2.851 179.641 176.870 -0.133 0.000 1.089 136 L CA 1.895 56.614 54.840 -0.202 0.000 0.757 136 L CB -0.913 41.020 42.059 -0.210 0.000 0.899 136 L HN 0.229 nan 8.230 nan 0.000 0.434 137 K N -0.655 119.662 120.400 -0.139 0.000 2.280 137 K HA -0.179 4.130 4.320 -0.018 0.000 0.202 137 K C 1.335 177.892 176.600 -0.072 0.000 1.047 137 K CA 1.763 57.994 56.287 -0.094 0.000 0.942 137 K CB -0.639 31.805 32.500 -0.093 0.000 0.739 137 K HN 0.346 nan 8.250 nan 0.000 0.457 138 D N -0.481 119.870 120.400 -0.082 0.000 2.325 138 D HA 0.178 4.807 4.640 -0.018 0.000 0.234 138 D C -0.563 175.720 176.300 -0.028 0.000 1.122 138 D CA -0.011 53.957 54.000 -0.053 0.000 0.850 138 D CB 0.075 40.839 40.800 -0.061 0.000 0.921 138 D HN 0.215 nan 8.370 nan 0.000 0.513 139 L N 0.517 121.726 121.223 -0.024 0.000 2.319 139 L HA 0.302 4.631 4.340 -0.018 0.000 0.267 139 L C -0.350 176.523 176.870 0.005 0.000 1.011 139 L CA -0.630 54.214 54.840 0.007 0.000 0.818 139 L CB 2.041 44.113 42.059 0.022 0.000 1.316 139 L HN -0.322 nan 8.230 nan 0.000 0.432 140 D N 2.901 123.310 120.400 0.015 0.000 2.524 140 D HA 0.299 4.928 4.640 -0.018 0.000 0.222 140 D C -0.339 175.970 176.300 0.015 0.000 1.142 140 D CA 0.094 54.099 54.000 0.009 0.000 0.973 140 D CB -0.005 40.798 40.800 0.005 0.000 1.025 140 D HN 0.262 nan 8.370 nan 0.000 0.519 141 L N 1.369 122.600 121.223 0.014 0.000 2.367 141 L HA 0.319 4.648 4.340 -0.018 0.000 0.275 141 L C 0.983 177.864 176.870 0.019 0.000 1.129 141 L CA -0.809 54.044 54.840 0.023 0.000 0.839 141 L CB 0.832 42.904 42.059 0.020 0.000 1.133 141 L HN 0.230 nan 8.230 nan 0.000 0.453 142 A N 2.537 125.372 122.820 0.024 0.000 2.548 142 A HA 0.256 4.565 4.320 -0.018 0.000 0.247 142 A C 1.072 178.667 177.584 0.018 0.000 1.067 142 A CA 0.420 52.468 52.037 0.019 0.000 0.757 142 A CB 0.089 19.104 19.000 0.025 0.000 0.996 142 A HN 0.917 nan 8.150 nan 0.000 0.504 143 E N 2.075 122.282 120.200 0.011 0.000 2.482 143 E HA -0.023 4.316 4.350 -0.018 0.000 0.200 143 E C 0.464 177.069 176.600 0.008 0.000 1.147 143 E CA 1.034 57.439 56.400 0.008 0.000 0.912 143 E CB -0.650 nan 29.700 nan 0.000 0.938 143 E HN 0.827 nan 8.360 nan 0.000 0.519 144 D N -1.448 118.959 120.400 0.012 0.000 2.441 144 D HA 0.087 4.716 4.640 -0.018 0.000 0.210 144 D C 0.212 176.522 176.300 0.016 0.000 1.102 144 D CA -0.052 53.955 54.000 0.012 0.000 0.840 144 D CB 0.228 41.036 40.800 0.012 0.000 0.990 144 D HN 0.246 nan 8.370 nan 0.000 0.505 145 V N 2.555 122.483 119.914 0.024 0.000 2.350 145 V HA 0.276 4.385 4.120 -0.018 0.000 0.276 145 V C 0.633 176.742 176.094 0.025 0.000 1.028 145 V CA -0.668 61.652 62.300 0.034 0.000 0.860 145 V CB 1.057 32.913 31.823 0.055 0.000 0.990 145 V HN 0.237 nan 8.190 nan 0.000 0.453 146 T N 0.741 115.307 114.554 0.020 0.000 2.913 146 T HA 0.248 4.587 4.350 -0.018 0.000 0.297 146 T C 1.011 175.717 174.700 0.011 0.000 1.029 146 T CA -0.410 61.697 62.100 0.011 0.000 1.104 146 T CB 1.222 70.094 68.868 0.007 0.000 0.964 146 T HN 0.683 nan 8.240 nan 0.000 0.532 147 E N 0.905 121.102 120.200 -0.006 0.000 2.130 147 E HA -0.215 4.124 4.350 -0.018 0.000 0.196 147 E C 1.963 178.551 176.600 -0.021 0.000 0.998 147 E CA 1.599 57.983 56.400 -0.027 0.000 0.806 147 E CB -0.060 29.610 29.700 -0.050 0.000 0.738 147 E HN 0.777 nan 8.360 nan 0.000 0.459 148 E N 0.029 120.227 120.200 -0.003 0.000 2.070 148 E HA -0.195 4.144 4.350 -0.018 0.000 0.197 148 E C 2.066 178.688 176.600 0.036 0.000 1.004 148 E CA 1.272 57.682 56.400 0.017 0.000 0.805 148 E CB -0.227 29.486 29.700 0.022 0.000 0.744 148 E HN 0.116 nan 8.360 nan 0.000 0.451 149 I N 0.240 120.832 120.570 0.036 0.000 2.252 149 I HA -0.154 4.005 4.170 -0.018 0.000 0.245 149 I C 2.346 178.535 176.117 0.120 0.000 1.102 149 I CA 0.998 62.330 61.300 0.053 0.000 1.385 149 I CB -1.366 36.653 38.000 0.032 0.000 1.064 149 I HN 0.368 nan 8.210 nan 0.000 0.414 150 A N 0.182 123.063 122.820 0.101 0.000 1.877 150 A HA -0.199 4.110 4.320 -0.018 0.000 0.216 150 A C 2.238 179.875 177.584 0.088 0.000 1.186 150 A CA 1.890 53.998 52.037 0.120 0.000 0.620 150 A CB -0.835 18.198 19.000 0.054 0.000 0.822 150 A HN 0.481 nan 8.150 nan 0.000 0.443 151 L N -0.200 121.028 121.223 0.008 0.000 2.046 151 L HA -0.125 4.204 4.340 -0.018 0.000 0.208 151 L C 2.298 179.215 176.870 0.079 0.000 1.077 151 L CA 2.505 57.312 54.840 -0.055 0.000 0.747 151 L CB -0.498 41.465 42.059 -0.160 0.000 0.896 151 L HN 0.437 nan 8.230 nan 0.000 0.432 152 K N -1.581 118.903 120.400 0.141 0.000 2.026 152 K HA -0.224 4.085 4.320 -0.018 0.000 0.208 152 K C 2.169 178.977 176.600 0.346 0.000 1.048 152 K CA 1.578 57.989 56.287 0.208 0.000 0.929 152 K CB -0.331 32.247 32.500 0.129 0.000 0.713 152 K HN 0.259 nan 8.250 nan 0.000 0.439 153 F N 1.822 121.872 119.950 0.166 0.000 2.134 153 F HA -0.014 4.502 4.527 -0.018 0.000 0.299 153 F C 1.035 177.063 175.800 0.381 0.000 1.097 153 F CA 0.786 58.941 58.000 0.258 0.000 1.264 153 F CB -0.451 38.655 39.000 0.177 0.000 1.001 153 F HN -0.081 nan 8.300 nan 0.000 0.479 157 F N 1.842 121.899 119.950 0.180 0.000 2.063 157 F HA -0.210 4.307 4.527 -0.017 0.000 0.298 157 F C 2.184 177.878 175.800 -0.177 0.000 1.109 157 F CA 3.073 60.896 58.000 -0.295 0.000 1.212 157 F CB -1.068 37.983 39.000 0.085 0.000 0.973 157 F HN 0.028 nan 8.300 nan 0.000 0.480 158 F N 0.821 120.883 119.950 0.186 0.000 2.095 158 F HA -0.239 4.278 4.527 -0.017 0.000 0.298 158 F C 2.790 178.617 175.800 0.045 0.000 1.104 158 F CA 2.203 60.322 58.000 0.198 0.000 1.232 158 F CB -0.683 38.552 39.000 0.392 0.000 0.987 158 F HN 0.162 nan 8.300 nan 0.000 0.475 159 S N -0.466 115.438 115.700 0.340 0.000 2.425 159 S HA 0.074 4.533 4.470 -0.018 0.000 0.225 159 S C 2.235 176.779 174.600 -0.095 0.000 1.024 159 S CA 0.625 58.950 58.200 0.208 0.000 0.951 159 S CB -0.948 62.418 63.200 0.276 0.000 0.796 159 S HN 0.400 nan 8.310 nan 0.000 0.498 160 G N 0.316 108.918 108.800 -0.329 0.000 2.443 160 G HA2 -0.045 3.904 3.960 -0.018 0.000 0.219 160 G HA3 -0.045 3.904 3.960 -0.018 0.000 0.219 160 G C 1.134 175.802 174.900 -0.387 0.000 1.131 160 G CA 0.616 45.467 45.100 -0.416 0.000 0.775 160 G HN 0.524 nan 8.290 nan 0.000 0.547 161 F N 1.284 120.873 119.950 -0.601 0.000 2.084 161 F HA 0.038 4.554 4.527 -0.017 0.000 0.296 161 F C 2.447 178.050 175.800 -0.328 0.000 1.111 161 F CA 1.802 59.513 58.000 -0.482 0.000 1.224 161 F CB -0.273 38.334 39.000 -0.656 0.000 0.991 161 F HN 0.279 nan 8.300 nan 0.000 0.471 162 E N 0.243 120.216 120.200 -0.377 0.000 2.068 162 E HA -0.364 3.975 4.350 -0.018 0.000 0.207 162 E C 2.293 178.401 176.600 -0.819 0.000 1.032 162 E CA 2.098 58.066 56.400 -0.721 0.000 0.839 162 E CB -0.475 29.008 29.700 -0.361 0.000 0.758 162 E HN 0.628 nan 8.360 nan 0.000 0.457 163 E N -0.484 119.452 120.200 -0.441 0.000 2.085 163 E HA -0.188 4.151 4.350 -0.018 0.000 0.194 163 E C 2.165 178.567 176.600 -0.329 0.000 0.994 163 E CA 1.393 57.602 56.400 -0.317 0.000 0.801 163 E CB 0.112 29.712 29.700 -0.166 0.000 0.743 163 E HN 0.187 nan 8.360 nan 0.000 0.453 164 V N 0.872 120.586 119.914 -0.334 0.000 2.343 164 V HA -0.268 3.841 4.120 -0.018 0.000 0.247 164 V C 2.212 178.179 176.094 -0.211 0.000 1.051 164 V CA 2.116 64.274 62.300 -0.237 0.000 1.036 164 V CB -0.729 30.977 31.823 -0.195 0.000 0.654 164 V HN 0.485 nan 8.190 nan 0.000 0.451 165 Y N -0.720 119.373 120.300 -0.346 0.000 2.337 165 Y HA 0.067 4.605 4.550 -0.021 0.000 0.293 165 Y C 2.026 177.919 175.900 -0.012 0.000 1.123 165 Y CA 0.861 58.860 58.100 -0.168 0.000 1.201 165 Y CB -0.922 37.302 38.460 -0.393 0.000 1.011 165 Y HN 0.119 nan 8.280 nan 0.000 0.545 166 L N 0.370 121.361 121.223 -0.387 0.000 2.083 166 L HA -0.147 4.182 4.340 -0.018 0.000 0.209 166 L C 2.681 179.521 176.870 -0.051 0.000 1.083 166 L CA 1.510 56.234 54.840 -0.194 0.000 0.752 166 L CB -0.416 41.444 42.059 -0.332 0.000 0.899 166 L HN 0.228 nan 8.230 nan 0.000 0.433 167 R N -0.951 119.493 120.500 -0.094 0.000 2.075 167 R HA -0.045 4.284 4.340 -0.018 0.000 0.226 167 R C 2.225 178.482 176.300 -0.072 0.000 1.114 167 R CA 1.631 57.692 56.100 -0.065 0.000 0.972 167 R CB -0.727 29.527 30.300 -0.076 0.000 0.869 167 R HN 0.289 nan 8.270 nan 0.000 0.437 168 T N 0.476 114.965 114.554 -0.109 0.000 2.788 168 T HA -0.143 4.196 4.350 -0.018 0.000 0.268 168 T C 1.032 175.499 174.700 -0.388 0.000 1.044 168 T CA 1.407 63.346 62.100 -0.268 0.000 1.139 168 T CB -0.191 68.450 68.868 -0.379 0.000 0.867 168 T HN 0.301 nan 8.240 nan 0.000 0.454 169 Y N 0.924 121.223 120.300 -0.003 0.000 2.485 169 Y HA 0.326 4.861 4.550 -0.023 0.000 0.260 169 Y C 1.112 177.019 175.900 0.012 0.000 1.173 169 Y CA -0.901 57.205 58.100 0.010 0.000 1.252 169 Y CB -0.067 38.408 38.460 0.026 0.000 1.123 169 Y HN 0.174 nan 8.280 nan 0.000 0.524 170 Q N 1.221 121.076 119.800 0.092 0.000 2.308 170 Q HA 0.063 4.392 4.340 -0.018 0.000 0.313 170 Q C 1.219 177.253 176.000 0.057 0.000 1.075 170 Q CA 1.218 57.061 55.803 0.066 0.000 0.995 170 Q CB 0.194 28.952 28.738 0.033 0.000 1.107 170 Q HN 0.751 nan 8.270 nan 0.000 0.380 171 G N 2.853 111.691 108.800 0.063 0.000 2.168 171 G HA2 -0.273 3.676 3.960 -0.018 0.000 0.257 171 G HA3 -0.273 3.676 3.960 -0.018 0.000 0.257 171 G C -0.033 174.897 174.900 0.050 0.000 0.997 171 G CA 0.514 45.643 45.100 0.049 0.000 0.708 171 G HN 0.501 nan 8.290 nan 0.000 0.520 172 K N -0.239 120.208 120.400 0.079 0.000 3.301 172 K HA 0.397 4.706 4.320 -0.018 0.000 0.170 172 K C -1.050 175.621 176.600 0.118 0.000 1.061 172 K CA -0.172 56.170 56.287 0.092 0.000 0.807 172 K CB 1.374 33.932 32.500 0.097 0.000 0.889 172 K HN 0.282 nan 8.250 nan 0.000 0.564 173 P HA -0.198 nan 4.420 nan 0.000 0.216 173 P C 1.036 178.334 177.300 -0.004 0.000 1.150 173 P CA 1.355 64.467 63.100 0.020 0.000 0.843 173 P CB 0.326 32.023 31.700 -0.005 0.000 0.787 174 E N -0.748 119.457 120.200 0.009 0.000 2.204 174 E HA -0.085 4.254 4.350 -0.018 0.000 0.194 174 E C 2.043 178.650 176.600 0.012 0.000 0.989 174 E CA 0.531 56.929 56.400 -0.003 0.000 0.824 174 E CB -0.750 28.951 29.700 0.000 0.000 0.756 174 E HN 0.222 nan 8.360 nan 0.000 0.477 175 L N 0.558 121.819 121.223 0.065 0.000 2.072 175 L HA -0.091 4.238 4.340 -0.018 0.000 0.205 175 L C 2.279 179.198 176.870 0.081 0.000 1.079 175 L CA 0.858 55.776 54.840 0.130 0.000 0.752 175 L CB -0.785 41.407 42.059 0.220 0.000 0.906 175 L HN 0.127 nan 8.230 nan 0.000 0.436 176 L N -0.374 120.808 121.223 -0.069 0.000 2.012 176 L HA -0.248 4.081 4.340 -0.018 0.000 0.210 176 L C 2.419 179.091 176.870 -0.330 0.000 1.073 176 L CA 1.890 56.384 54.840 -0.577 0.000 0.748 176 L CB -0.667 41.063 42.059 -0.548 0.000 0.891 176 L HN 0.200 nan 8.230 nan 0.000 0.431 177 K N -0.868 119.427 120.400 -0.175 0.000 2.057 177 K HA -0.213 4.096 4.320 -0.018 0.000 0.207 177 K C 2.285 178.830 176.600 -0.093 0.000 1.049 177 K CA 1.644 57.856 56.287 -0.126 0.000 0.931 177 K CB -0.261 32.190 32.500 -0.082 0.000 0.714 177 K HN 0.282 nan 8.250 nan 0.000 0.440 178 R N 1.135 121.600 120.500 -0.058 0.000 2.091 178 R HA -0.105 4.224 4.340 -0.018 0.000 0.238 178 R C 0.242 176.523 176.300 -0.032 0.000 1.136 178 R CA 1.584 57.668 56.100 -0.028 0.000 0.959 178 R CB 0.057 30.359 30.300 0.004 0.000 0.856 178 R HN 0.114 nan 8.270 nan 0.000 0.437 182 T N 2.226 116.775 114.554 -0.009 0.000 2.708 182 T HA 0.061 4.400 4.350 -0.018 0.000 0.266 182 T C 1.977 176.692 174.700 0.025 0.000 1.037 182 T CA 1.009 63.117 62.100 0.013 0.000 1.146 182 T CB -0.192 68.692 68.868 0.026 0.000 0.865 182 T HN 0.091 nan 8.240 nan 0.000 0.435 183 L N 0.708 121.943 121.223 0.019 0.000 2.012 183 L HA -0.123 4.206 4.340 -0.018 0.000 0.210 183 L C 2.669 179.560 176.870 0.035 0.000 1.073 183 L CA 1.137 56.013 54.840 0.061 0.000 0.748 183 L CB -0.684 41.383 42.059 0.013 0.000 0.891 183 L HN 0.159 nan 8.230 nan 0.000 0.431 184 V N -0.296 119.608 119.914 -0.018 0.000 2.332 184 V HA -0.288 3.821 4.120 -0.018 0.000 0.248 184 V C 2.474 178.557 176.094 -0.019 0.000 1.055 184 V CA 2.019 64.297 62.300 -0.037 0.000 1.038 184 V CB -0.483 31.312 31.823 -0.046 0.000 0.651 184 V HN 0.436 nan 8.190 nan 0.000 0.450 185 E N 0.394 120.592 120.200 -0.003 0.000 2.107 185 E HA -0.174 4.165 4.350 -0.018 0.000 0.191 185 E C 2.119 178.729 176.600 0.016 0.000 0.982 185 E CA 1.356 57.760 56.400 0.006 0.000 0.809 185 E CB -0.190 29.516 29.700 0.010 0.000 0.756 185 E HN 0.669 nan 8.360 nan 0.000 0.459 186 E N -0.509 119.709 120.200 0.031 0.000 2.051 186 E HA -0.150 4.189 4.350 -0.018 0.000 0.192 186 E C 2.123 178.745 176.600 0.037 0.000 0.991 186 E CA 1.384 57.816 56.400 0.052 0.000 0.799 186 E CB -0.058 29.697 29.700 0.091 0.000 0.748 186 E HN 0.100 nan 8.360 nan 0.000 0.449 187 V N 1.584 121.486 119.914 -0.020 0.000 2.324 187 V HA -0.320 3.789 4.120 -0.018 0.000 0.250 187 V C 2.161 178.253 176.094 -0.003 0.000 1.060 187 V CA 1.850 64.102 62.300 -0.080 0.000 1.042 187 V CB -0.390 31.263 31.823 -0.283 0.000 0.650 187 V HN 0.223 nan 8.190 nan 0.000 0.450 188 K N -0.537 119.860 120.400 -0.006 0.000 2.032 188 K HA -0.112 4.197 4.320 -0.018 0.000 0.209 188 K C 1.044 177.640 176.600 -0.006 0.000 1.048 188 K CA 0.983 57.272 56.287 0.004 0.000 0.927 188 K CB -0.288 32.216 32.500 0.006 0.000 0.712 188 K HN 0.329 nan 8.250 nan 0.000 0.441 192 R N 0.739 121.139 120.500 -0.166 0.000 2.148 192 R HA 0.081 4.410 4.340 -0.018 0.000 0.223 192 R C 1.943 178.128 176.300 -0.192 0.000 1.088 192 R CA 1.357 57.336 56.100 -0.202 0.000 0.985 192 R CB 0.014 30.242 30.300 -0.119 0.000 0.880 192 R HN 0.371 nan 8.270 nan 0.000 0.451 193 I N 0.854 121.341 120.570 -0.137 0.000 2.202 193 I HA -0.275 3.884 4.170 -0.018 0.000 0.242 193 I C 2.286 178.322 176.117 -0.135 0.000 1.091 193 I CA 1.206 62.446 61.300 -0.100 0.000 1.368 193 I CB -0.252 37.724 38.000 -0.041 0.000 1.058 193 I HN 0.110 nan 8.210 nan 0.000 0.410 194 L N 0.650 121.758 121.223 -0.191 0.000 2.012 194 L HA -0.268 4.061 4.340 -0.018 0.000 0.210 194 L C 2.666 179.438 176.870 -0.163 0.000 1.073 194 L CA 1.604 56.333 54.840 -0.184 0.000 0.748 194 L CB -0.652 41.270 42.059 -0.228 0.000 0.891 194 L HN 0.226 nan 8.230 nan 0.000 0.431 195 K N 0.615 120.747 120.400 -0.447 0.000 2.044 195 K HA -0.284 4.025 4.320 -0.018 0.000 0.210 195 K C 2.271 178.680 176.600 -0.317 0.000 1.049 195 K CA 1.961 57.795 56.287 -0.755 0.000 0.927 195 K CB -0.061 31.698 32.500 -1.234 0.000 0.713 195 K HN 0.116 nan 8.250 nan 0.000 0.443 196 K N -0.028 120.230 120.400 -0.238 0.000 2.025 196 K HA -0.057 4.252 4.320 -0.018 0.000 0.207 196 K C 1.016 177.576 176.600 -0.067 0.000 1.049 196 K CA 1.192 57.400 56.287 -0.131 0.000 0.933 196 K CB -0.359 32.080 32.500 -0.103 0.000 0.714 196 K HN 0.259 nan 8.250 nan 0.000 0.438 200 K N 0.000 120.400 120.400 -0.000 0.000 2.780 200 K HA 0.000 4.309 4.320 -0.018 0.000 0.191 200 K CA 0.000 56.285 56.287 -0.004 0.000 0.838 200 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 200 K HN 0.000 nan 8.250 nan 0.000 0.543