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 1h66_1_D DATA FIRST_RESID 1 DATA SEQUENCE AGRRALIVLA HSERTSFNYA MKEAAAAALK KKGWEVVESD LYAMNFNPII DATA SEQUENCE SRKDITGKLK DPANFQYPAE SVLAYKEGHL SPDIVAEQKK LEAADLVIFQ DATA SEQUENCE FPLQWFGVPA ILKGWFERVF IGEFAYTYAA MYDKGPFRSK KAVLSITTGG DATA SEQUENCE SGSMYSLQGI HGDMNVILWP IQSGILHFCG FQVLEPQLTY SIGHTPADAR DATA SEQUENCE IQILEGWKKR LENIWDETPL YFAPSSLFDL NFQAGFLMKK EVQDEEKNKK DATA SEQUENCE FGLSVGHHLG KSIPTDNQIK ARK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 176.773 177.584 -1.352 0.000 1.274 1 A CA 0.000 51.614 52.037 -0.706 0.000 0.836 1 A CB 0.000 18.672 19.000 -0.546 0.000 0.831 2 G N -1.046 106.654 108.800 -1.834 0.000 2.495 2 G HA2 0.585 4.545 3.960 -0.000 0.000 0.318 2 G HA3 0.585 4.545 3.960 -0.000 0.000 0.318 2 G C -0.335 173.604 174.900 -1.602 0.000 1.257 2 G CA -0.290 43.801 45.100 -1.683 0.000 0.962 2 G HN 0.639 nan 8.290 nan 0.000 0.483 3 R N -0.183 119.678 120.500 -1.065 0.000 2.517 3 R HA 0.216 4.556 4.340 -0.000 0.000 0.265 3 R C 0.533 176.619 176.300 -0.356 0.000 0.921 3 R CA -0.137 55.453 56.100 -0.851 0.000 1.054 3 R CB 0.931 30.939 30.300 -0.487 0.000 1.340 3 R HN 0.400 nan 8.270 nan 0.000 0.551 4 R N 0.430 120.856 120.500 -0.124 0.000 2.513 4 R HA 0.594 4.934 4.340 -0.000 0.000 0.301 4 R C -1.637 174.888 176.300 0.376 0.000 0.968 4 R CA -0.295 55.905 56.100 0.165 0.000 0.872 4 R CB 2.096 32.429 30.300 0.054 0.000 1.177 4 R HN 0.037 nan 8.270 nan 0.000 0.444 5 A N 3.427 126.446 122.820 0.331 0.000 2.374 5 A HA 0.679 4.998 4.320 -0.000 0.000 0.317 5 A C -1.751 175.862 177.584 0.047 0.000 1.094 5 A CA -0.637 51.498 52.037 0.163 0.000 0.765 5 A CB 1.540 20.505 19.000 -0.059 0.000 1.268 5 A HN 0.530 nan 8.150 nan 0.000 0.438 6 L N 2.233 123.454 121.223 -0.004 0.000 2.356 6 L HA 0.731 5.071 4.340 -0.000 0.000 0.277 6 L C -1.338 175.429 176.870 -0.171 0.000 0.996 6 L CA -0.230 54.577 54.840 -0.056 0.000 0.822 6 L CB 1.213 43.266 42.059 -0.011 0.000 1.256 6 L HN 0.575 nan 8.230 nan 0.000 0.413 7 I N 5.976 126.434 120.570 -0.187 0.000 2.355 7 I HA 0.385 4.555 4.170 -0.000 0.000 0.288 7 I C -0.758 175.180 176.117 -0.298 0.000 0.999 7 I CA -0.897 60.259 61.300 -0.240 0.000 1.163 7 I CB 1.781 39.674 38.000 -0.178 0.000 1.316 7 I HN 0.278 nan 8.210 nan 0.000 0.454 8 V N 7.241 126.884 119.914 -0.452 0.000 2.333 8 V HA 0.313 4.433 4.120 -0.000 0.000 0.274 8 V C -0.183 175.737 176.094 -0.289 0.000 1.028 8 V CA -0.558 61.434 62.300 -0.512 0.000 0.851 8 V CB 1.460 32.742 31.823 -0.902 0.000 1.000 8 V HN 0.434 nan 8.190 nan 0.000 0.456 9 L N 4.984 126.089 121.223 -0.198 0.000 2.317 9 L HA 0.872 5.212 4.340 -0.000 0.000 0.281 9 L C 0.296 177.171 176.870 0.008 0.000 1.024 9 L CA -0.132 54.679 54.840 -0.048 0.000 0.810 9 L CB 1.598 43.648 42.059 -0.015 0.000 1.240 9 L HN 0.664 nan 8.230 nan 0.000 0.427 10 A N 4.712 127.604 122.820 0.119 0.000 2.978 10 A HA 0.559 4.879 4.320 -0.000 0.000 0.341 10 A C -1.051 176.738 177.584 0.342 0.000 1.105 10 A CA -0.317 51.829 52.037 0.181 0.000 0.819 10 A CB -0.442 18.589 19.000 0.052 0.000 1.080 10 A HN 0.766 nan 8.150 nan 0.000 0.476 11 H N 0.748 120.001 119.070 0.305 0.000 3.086 11 H HA 0.254 4.810 4.556 -0.000 0.000 0.353 11 H C 0.738 175.976 175.328 -0.150 0.000 1.134 11 H CA 0.250 56.353 56.048 0.092 0.000 1.248 11 H CB 2.339 32.139 29.762 0.062 0.000 1.878 11 H HN 0.451 nan 8.280 nan 0.000 0.527 12 S N 2.517 117.839 115.700 -0.629 0.000 2.436 12 S HA 0.015 4.485 4.470 -0.000 0.000 0.228 12 S C 0.235 174.764 174.600 -0.118 0.000 1.014 12 S CA 0.254 58.029 58.200 -0.708 0.000 0.950 12 S CB 0.264 62.805 63.200 -1.099 0.000 0.784 12 S HN 0.466 nan 8.310 nan 0.000 0.504 13 E N 1.390 121.687 120.200 0.161 0.000 2.174 13 E HA 0.373 4.723 4.350 -0.000 0.000 0.282 13 E C 0.240 176.729 176.600 -0.185 0.000 0.992 13 E CA -0.362 56.023 56.400 -0.026 0.000 0.803 13 E CB 1.263 30.970 29.700 0.011 0.000 1.090 13 E HN 0.129 nan 8.360 nan 0.000 0.396 14 R N 0.712 121.019 120.500 -0.323 0.000 2.189 14 R HA -0.073 4.267 4.340 -0.000 0.000 0.223 14 R C 1.826 177.861 176.300 -0.443 0.000 1.092 14 R CA 1.423 57.093 56.100 -0.716 0.000 0.989 14 R CB -0.289 29.635 30.300 -0.626 0.000 0.876 14 R HN 0.576 nan 8.270 nan 0.000 0.457 15 T N -2.646 111.769 114.554 -0.231 0.000 3.129 15 T HA 0.118 4.468 4.350 -0.000 0.000 0.251 15 T C 0.749 175.392 174.700 -0.095 0.000 1.117 15 T CA 0.070 62.094 62.100 -0.126 0.000 1.034 15 T CB -0.143 68.673 68.868 -0.088 0.000 0.968 15 T HN 0.116 nan 8.240 nan 0.000 0.526 16 S N 0.263 115.857 115.700 -0.176 0.000 2.614 16 S HA 0.420 4.890 4.470 -0.000 0.000 0.265 16 S C 0.624 175.176 174.600 -0.079 0.000 1.303 16 S CA -0.859 57.203 58.200 -0.229 0.000 1.000 16 S CB 0.418 63.133 63.200 -0.808 0.000 0.935 16 S HN 0.120 nan 8.310 nan 0.000 0.551 17 F N 1.595 121.446 119.950 -0.165 0.000 2.234 17 F HA -0.014 4.513 4.527 -0.000 0.000 0.299 17 F C 2.122 177.855 175.800 -0.112 0.000 1.087 17 F CA 1.320 59.257 58.000 -0.106 0.000 1.340 17 F CB -0.597 38.343 39.000 -0.100 0.000 1.031 17 F HN 0.641 nan 8.300 nan 0.000 0.500 18 N N -0.759 117.866 118.700 -0.125 0.000 2.166 18 N HA -0.269 4.471 4.740 -0.000 0.000 0.186 18 N C 1.848 177.259 175.510 -0.166 0.000 1.019 18 N CA 1.525 54.485 53.050 -0.150 0.000 0.856 18 N CB -0.615 37.853 38.487 -0.031 0.000 0.993 18 N HN 0.378 nan 8.380 nan 0.000 0.426 19 Y N 1.757 121.907 120.300 -0.250 0.000 2.242 19 Y HA -0.111 4.438 4.550 -0.000 0.000 0.291 19 Y C 2.394 178.172 175.900 -0.203 0.000 1.137 19 Y CA 1.362 59.353 58.100 -0.182 0.000 1.181 19 Y CB -0.340 38.025 38.460 -0.159 0.000 0.989 19 Y HN 0.039 nan 8.280 nan 0.000 0.527 20 A N -0.026 122.681 122.820 -0.188 0.000 1.902 20 A HA -0.206 4.114 4.320 -0.000 0.000 0.217 20 A C 2.233 179.585 177.584 -0.386 0.000 1.181 20 A CA 1.869 53.730 52.037 -0.293 0.000 0.623 20 A CB -0.650 18.117 19.000 -0.387 0.000 0.818 20 A HN 0.473 nan 8.150 nan 0.000 0.443 21 M N -0.621 118.678 119.600 -0.501 0.000 2.229 21 M HA -0.099 4.381 4.480 -0.000 0.000 0.264 21 M C 2.158 178.398 176.300 -0.100 0.000 1.063 21 M CA 1.430 56.543 55.300 -0.312 0.000 1.114 21 M CB -0.694 31.661 32.600 -0.407 0.000 1.387 21 M HN 0.440 nan 8.290 nan 0.000 0.420 22 K N 1.187 121.454 120.400 -0.223 0.000 2.062 22 K HA -0.153 4.167 4.320 -0.000 0.000 0.205 22 K C 1.524 177.965 176.600 -0.265 0.000 1.051 22 K CA 1.471 57.620 56.287 -0.229 0.000 0.941 22 K CB -0.033 32.259 32.500 -0.345 0.000 0.719 22 K HN 0.404 nan 8.250 nan 0.000 0.440 23 E N 0.386 120.384 120.200 -0.337 0.000 2.072 23 E HA -0.128 4.222 4.350 -0.000 0.000 0.191 23 E C 2.031 178.529 176.600 -0.171 0.000 0.985 23 E CA 1.218 57.465 56.400 -0.256 0.000 0.801 23 E CB -0.199 29.373 29.700 -0.214 0.000 0.750 23 E HN 0.375 nan 8.360 nan 0.000 0.452 24 A N 1.659 124.394 122.820 -0.142 0.000 1.883 24 A HA -0.161 4.159 4.320 -0.000 0.000 0.217 24 A C 2.447 179.915 177.584 -0.192 0.000 1.186 24 A CA 1.887 53.858 52.037 -0.111 0.000 0.624 24 A CB -0.932 18.057 19.000 -0.018 0.000 0.822 24 A HN 0.300 nan 8.150 nan 0.000 0.444 25 A N -0.200 122.493 122.820 -0.210 0.000 1.883 25 A HA 0.121 4.440 4.320 -0.000 0.000 0.217 25 A C 2.541 179.931 177.584 -0.322 0.000 1.186 25 A CA 2.355 54.158 52.037 -0.390 0.000 0.624 25 A CB -1.127 17.726 19.000 -0.244 0.000 0.822 25 A HN 1.122 nan 8.150 nan 0.000 0.444 26 A N -0.136 122.548 122.820 -0.227 0.000 1.883 26 A HA 0.118 4.438 4.320 -0.000 0.000 0.217 26 A C 2.550 180.038 177.584 -0.160 0.000 1.186 26 A CA 2.381 54.306 52.037 -0.186 0.000 0.624 26 A CB -1.163 17.745 19.000 -0.153 0.000 0.822 26 A HN 1.115 nan 8.150 nan 0.000 0.444 27 A N -0.148 122.584 122.820 -0.147 0.000 1.865 27 A HA 0.106 4.426 4.320 -0.000 0.000 0.217 27 A C 2.561 180.071 177.584 -0.122 0.000 1.191 27 A CA 2.481 54.451 52.037 -0.112 0.000 0.623 27 A CB -1.200 17.742 19.000 -0.096 0.000 0.826 27 A HN 1.138 nan 8.150 nan 0.000 0.444 28 A N -0.753 121.961 122.820 -0.176 0.000 1.883 28 A HA -0.039 4.281 4.320 -0.000 0.000 0.217 28 A C 2.026 179.494 177.584 -0.193 0.000 1.186 28 A CA 1.824 53.746 52.037 -0.191 0.000 0.624 28 A CB -0.627 18.206 19.000 -0.278 0.000 0.822 28 A HN 0.408 nan 8.150 nan 0.000 0.444 29 L N -0.308 120.741 121.223 -0.289 0.000 2.083 29 L HA -0.120 4.219 4.340 -0.000 0.000 0.209 29 L C 2.362 179.212 176.870 -0.033 0.000 1.083 29 L CA 1.939 56.573 54.840 -0.343 0.000 0.752 29 L CB -0.561 41.148 42.059 -0.583 0.000 0.899 29 L HN 0.334 nan 8.230 nan 0.000 0.433 30 K N -0.587 119.791 120.400 -0.037 0.000 2.057 30 K HA -0.135 4.184 4.320 -0.000 0.000 0.206 30 K C 2.068 178.690 176.600 0.037 0.000 1.050 30 K CA 1.011 57.314 56.287 0.026 0.000 0.935 30 K CB -0.084 32.410 32.500 -0.010 0.000 0.715 30 K HN 0.207 nan 8.250 nan 0.000 0.439 31 K N 0.626 121.029 120.400 0.006 0.000 2.209 31 K HA -0.128 4.192 4.320 -0.000 0.000 0.204 31 K C 1.604 178.230 176.600 0.043 0.000 1.048 31 K CA 1.016 57.310 56.287 0.011 0.000 0.940 31 K CB 0.057 32.550 32.500 -0.011 0.000 0.729 31 K HN -0.125 nan 8.250 nan 0.000 0.451 32 K N -0.458 119.999 120.400 0.094 0.000 2.487 32 K HA 0.025 4.345 4.320 -0.000 0.000 0.192 32 K C 0.806 177.505 176.600 0.164 0.000 1.027 32 K CA 0.549 56.933 56.287 0.162 0.000 1.054 32 K CB 0.258 32.927 32.500 0.283 0.000 0.824 32 K HN 0.371 nan 8.250 nan 0.000 0.510 33 G N -0.646 108.232 108.800 0.129 0.000 2.175 33 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.244 33 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.244 33 G C -0.290 174.643 174.900 0.055 0.000 0.982 33 G CA -0.154 44.975 45.100 0.049 0.000 0.641 33 G HN 0.168 nan 8.290 nan 0.000 0.527 34 W N 1.114 122.370 121.300 -0.074 0.000 2.161 34 W HA 0.609 5.269 4.660 -0.000 0.000 0.344 34 W C 0.836 177.314 176.519 -0.068 0.000 1.262 34 W CA -0.320 56.977 57.345 -0.081 0.000 1.270 34 W CB 0.497 29.905 29.460 -0.087 0.000 1.126 34 W HN 0.107 nan 8.180 nan 0.000 0.598 35 E N 0.830 121.149 120.200 0.198 0.000 2.175 35 E HA 0.412 4.762 4.350 -0.000 0.000 0.278 35 E C -1.148 175.528 176.600 0.126 0.000 0.969 35 E CA -0.653 55.811 56.400 0.106 0.000 0.796 35 E CB 1.661 31.392 29.700 0.051 0.000 1.104 35 E HN 0.057 nan 8.360 nan 0.000 0.395 36 V N 3.879 123.831 119.914 0.063 0.000 2.540 36 V HA 0.353 4.473 4.120 -0.000 0.000 0.302 36 V C -0.225 175.872 176.094 0.005 0.000 1.035 36 V CA -0.749 61.565 62.300 0.022 0.000 0.873 36 V CB 1.809 33.612 31.823 -0.034 0.000 0.992 36 V HN 0.399 nan 8.190 nan 0.000 0.428 37 V N 4.214 124.129 119.914 0.002 0.000 2.815 37 V HA 0.596 4.716 4.120 -0.000 0.000 0.314 37 V C -0.334 175.742 176.094 -0.030 0.000 1.064 37 V CA -0.677 61.623 62.300 0.001 0.000 0.952 37 V CB 2.276 34.116 31.823 0.028 0.000 1.020 37 V HN 0.966 nan 8.190 nan 0.000 0.439 38 E N 1.224 121.408 120.200 -0.027 0.000 2.312 38 E HA 0.630 4.979 4.350 -0.000 0.000 0.267 38 E C -1.300 175.275 176.600 -0.042 0.000 0.894 38 E CA -0.728 55.638 56.400 -0.057 0.000 0.773 38 E CB 2.219 31.884 29.700 -0.059 0.000 1.241 38 E HN 0.478 nan 8.360 nan 0.000 0.432 39 S N 1.634 117.275 115.700 -0.098 0.000 2.395 39 S HA 0.085 4.554 4.470 -0.000 0.000 0.207 39 S C -1.127 173.387 174.600 -0.142 0.000 1.454 39 S CA -0.626 57.508 58.200 -0.110 0.000 1.211 39 S CB 0.286 63.367 63.200 -0.198 0.000 1.093 39 S HN 0.424 nan 8.310 nan 0.000 0.472 40 D N 3.578 123.955 120.400 -0.039 0.000 2.453 40 D HA 0.188 4.828 4.640 -0.000 0.000 0.223 40 D C 1.325 177.648 176.300 0.038 0.000 1.183 40 D CA -0.351 53.661 54.000 0.021 0.000 0.933 40 D CB 0.293 41.153 40.800 0.099 0.000 1.038 40 D HN 0.383 nan 8.370 nan 0.000 0.513 41 L N 2.995 124.193 121.223 -0.041 0.000 2.013 41 L HA -0.271 4.069 4.340 -0.000 0.000 0.212 41 L C 1.758 178.647 176.870 0.032 0.000 1.073 41 L CA 1.258 56.068 54.840 -0.051 0.000 0.753 41 L CB -0.639 41.295 42.059 -0.209 0.000 0.890 41 L HN 0.441 nan 8.230 nan 0.000 0.432 42 Y N 0.046 120.388 120.300 0.069 0.000 2.163 42 Y HA -0.199 4.351 4.550 0.000 0.000 0.288 42 Y C 2.698 178.645 175.900 0.079 0.000 1.136 42 Y CA 1.377 59.524 58.100 0.078 0.000 1.147 42 Y CB -0.550 37.950 38.460 0.067 0.000 0.987 42 Y HN 0.116 nan 8.280 nan 0.000 0.509 43 A N -0.373 122.588 122.820 0.235 0.000 1.972 43 A HA -0.194 4.126 4.320 -0.000 0.000 0.219 43 A C 2.057 179.718 177.584 0.128 0.000 1.169 43 A CA 1.744 53.875 52.037 0.157 0.000 0.635 43 A CB -0.745 18.337 19.000 0.137 0.000 0.810 43 A HN 0.489 nan 8.150 nan 0.000 0.446 44 M N -0.980 118.700 119.600 0.135 0.000 2.595 44 M HA 0.052 4.531 4.480 -0.000 0.000 0.248 44 M C 0.637 177.022 176.300 0.143 0.000 1.119 44 M CA 0.468 55.852 55.300 0.140 0.000 1.079 44 M CB -0.356 32.350 32.600 0.176 0.000 1.472 44 M HN 0.617 nan 8.290 nan 0.000 0.501 45 N N 1.273 120.050 118.700 0.128 0.000 2.725 45 N HA -0.224 4.516 4.740 -0.000 0.000 0.251 45 N C -0.667 174.894 175.510 0.084 0.000 1.031 45 N CA -0.337 52.766 53.050 0.089 0.000 0.720 45 N CB -0.641 37.884 38.487 0.065 0.000 0.930 45 N HN 0.291 nan 8.380 nan 0.000 0.543 46 F N 2.162 122.099 119.950 -0.021 0.000 2.538 46 F HA 0.104 4.631 4.527 -0.000 0.000 0.371 46 F C 0.875 176.661 175.800 -0.022 0.000 1.087 46 F CA -0.079 57.922 58.000 0.002 0.000 1.250 46 F CB 0.313 39.336 39.000 0.037 0.000 1.110 46 F HN 0.157 nan 8.300 nan 0.000 0.570 47 N N 8.149 126.353 118.700 -0.827 0.000 2.411 47 N HA 0.162 4.902 4.740 -0.000 0.000 0.259 47 N C -2.019 173.076 175.510 -0.692 0.000 1.103 47 N CA -1.478 51.225 53.050 -0.579 0.000 0.954 47 N CB 1.035 39.260 38.487 -0.437 0.000 1.085 47 N HN 0.393 nan 8.380 nan 0.000 0.485 48 P HA 0.152 nan 4.420 nan 0.000 0.261 48 P C -0.052 177.238 177.300 -0.017 0.000 1.268 48 P CA 0.241 63.360 63.100 0.031 0.000 0.833 48 P CB 0.400 32.163 31.700 0.106 0.000 1.231 49 I N 2.608 123.126 120.570 -0.086 0.000 2.321 49 I HA 0.235 4.405 4.170 -0.000 0.000 0.291 49 I C 1.190 177.250 176.117 -0.094 0.000 0.998 49 I CA -1.399 59.855 61.300 -0.077 0.000 1.227 49 I CB 1.356 39.315 38.000 -0.068 0.000 1.368 49 I HN -0.161 nan 8.210 nan 0.000 0.466 50 I N 4.275 124.760 120.570 -0.142 0.000 2.692 50 I HA 0.449 4.619 4.170 -0.000 0.000 0.284 50 I C 0.354 176.410 176.117 -0.101 0.000 1.159 50 I CA 0.385 61.547 61.300 -0.231 0.000 1.423 50 I CB 0.925 38.462 38.000 -0.772 0.000 1.380 50 I HN 0.713 nan 8.210 nan 0.000 0.580 51 S N 4.309 120.054 115.700 0.075 0.000 2.643 51 S HA 0.424 4.894 4.470 -0.000 0.000 0.270 51 S C 0.459 175.135 174.600 0.126 0.000 1.166 51 S CA -1.105 57.132 58.200 0.061 0.000 0.815 51 S CB 1.633 64.814 63.200 -0.032 0.000 1.139 51 S HN 0.845 nan 8.310 nan 0.000 0.472 52 R N 0.343 120.709 120.500 -0.225 0.000 2.316 52 R HA 0.147 4.487 4.340 -0.000 0.000 0.202 52 R C 0.592 176.841 176.300 -0.085 0.000 1.029 52 R CA 0.235 56.122 56.100 -0.356 0.000 1.018 52 R CB -0.436 29.378 30.300 -0.810 0.000 0.888 52 R HN 0.358 nan 8.270 nan 0.000 0.471 53 K N 1.046 121.423 120.400 -0.039 0.000 2.459 53 K HA 0.001 4.321 4.320 -0.000 0.000 0.193 53 K C 0.460 177.080 176.600 0.033 0.000 1.030 53 K CA 0.470 56.748 56.287 -0.015 0.000 1.026 53 K CB 0.240 32.719 32.500 -0.034 0.000 0.809 53 K HN 0.149 nan 8.250 nan 0.000 0.504 54 D N 0.418 120.879 120.400 0.102 0.000 2.363 54 D HA -0.006 4.634 4.640 -0.000 0.000 0.220 54 D C -0.006 176.352 176.300 0.098 0.000 0.994 54 D CA 0.458 54.535 54.000 0.128 0.000 0.890 54 D CB 0.153 41.112 40.800 0.265 0.000 0.906 54 D HN 0.105 nan 8.370 nan 0.000 0.530 55 I N 0.607 121.228 120.570 0.084 0.000 2.328 55 I HA 0.058 4.228 4.170 -0.000 0.000 0.287 55 I C 0.660 176.795 176.117 0.030 0.000 1.012 55 I CA -0.301 61.041 61.300 0.071 0.000 1.195 55 I CB 1.628 39.681 38.000 0.089 0.000 1.350 55 I HN -0.250 nan 8.210 nan 0.000 0.464 56 T N 2.229 116.802 114.554 0.032 0.000 3.843 56 T HA 0.686 5.036 4.350 -0.000 0.000 0.227 56 T C 0.386 175.008 174.700 -0.130 0.000 1.043 56 T CA -0.178 61.913 62.100 -0.014 0.000 1.012 56 T CB -0.609 68.278 68.868 0.033 0.000 1.279 56 T HN 0.870 nan 8.240 nan 0.000 0.730 57 G N 0.501 109.212 108.800 -0.149 0.000 2.325 57 G HA2 0.317 4.277 3.960 -0.000 0.000 0.295 57 G HA3 0.317 4.277 3.960 -0.000 0.000 0.295 57 G C -1.585 173.235 174.900 -0.133 0.000 1.274 57 G CA -1.143 43.818 45.100 -0.232 0.000 0.857 57 G HN 0.390 nan 8.290 nan 0.000 0.499 58 K N 0.267 120.592 120.400 -0.125 0.000 2.382 58 K HA 0.379 4.699 4.320 -0.000 0.000 0.275 58 K C -0.025 176.566 176.600 -0.014 0.000 1.009 58 K CA -0.186 56.069 56.287 -0.054 0.000 0.970 58 K CB 0.225 32.700 32.500 -0.043 0.000 0.934 58 K HN 0.357 nan 8.250 nan 0.000 0.479 59 L N 4.240 125.479 121.223 0.026 0.000 2.375 59 L HA 0.161 4.501 4.340 -0.000 0.000 0.271 59 L C 1.756 178.661 176.870 0.059 0.000 1.107 59 L CA -0.247 54.640 54.840 0.078 0.000 0.806 59 L CB 1.059 43.210 42.059 0.154 0.000 1.146 59 L HN 0.766 nan 8.230 nan 0.000 0.447 60 K N 0.811 121.243 120.400 0.054 0.000 2.026 60 K HA -0.157 4.163 4.320 -0.000 0.000 0.208 60 K C 0.175 176.797 176.600 0.036 0.000 1.048 60 K CA 1.546 57.852 56.287 0.032 0.000 0.929 60 K CB 0.224 32.733 32.500 0.014 0.000 0.713 60 K HN 0.601 nan 8.250 nan 0.000 0.439 61 D N -0.223 120.210 120.400 0.055 0.000 2.400 61 D HA 0.150 4.790 4.640 -0.000 0.000 0.272 61 D C -2.015 174.353 176.300 0.113 0.000 1.220 61 D CA -1.839 52.197 54.000 0.060 0.000 0.897 61 D CB 1.508 42.329 40.800 0.035 0.000 1.134 61 D HN 0.041 nan 8.370 nan 0.000 0.507 62 P HA -0.084 nan 4.420 nan 0.000 0.222 62 P C 1.140 178.502 177.300 0.102 0.000 1.147 62 P CA 0.453 63.623 63.100 0.117 0.000 0.790 62 P CB 0.460 32.195 31.700 0.058 0.000 0.780 63 A N 0.195 123.061 122.820 0.077 0.000 1.929 63 A HA -0.059 4.261 4.320 -0.000 0.000 0.216 63 A C 1.234 178.865 177.584 0.077 0.000 1.176 63 A CA 1.043 53.116 52.037 0.061 0.000 0.628 63 A CB -0.502 18.522 19.000 0.041 0.000 0.816 63 A HN 0.190 nan 8.150 nan 0.000 0.444 64 N N -0.750 118.006 118.700 0.092 0.000 2.750 64 N HA 0.218 4.958 4.740 -0.000 0.000 0.253 64 N C -1.410 174.173 175.510 0.122 0.000 1.408 64 N CA -0.298 52.806 53.050 0.092 0.000 0.780 64 N CB 0.694 39.209 38.487 0.047 0.000 1.191 64 N HN 0.332 nan 8.380 nan 0.000 0.511 65 F N 1.917 121.884 119.950 0.029 0.000 2.543 65 F HA 0.069 4.596 4.527 0.000 0.000 0.375 65 F C 0.192 176.028 175.800 0.060 0.000 1.075 65 F CA 0.405 58.430 58.000 0.042 0.000 1.225 65 F CB 0.576 39.606 39.000 0.050 0.000 1.099 65 F HN 0.160 nan 8.300 nan 0.000 0.561 66 Q N 6.452 125.842 119.800 -0.684 0.000 2.303 66 Q HA 0.066 4.406 4.340 -0.000 0.000 0.267 66 Q C -0.136 175.447 176.000 -0.696 0.000 1.011 66 Q CA -0.686 54.835 55.803 -0.469 0.000 0.740 66 Q CB 1.594 30.212 28.738 -0.200 0.000 1.250 66 Q HN 0.900 nan 8.270 nan 0.000 0.458 67 Y N 4.967 124.886 120.300 -0.635 0.000 2.114 67 Y HA -0.220 4.330 4.550 0.000 0.000 0.282 67 Y C -0.974 174.834 175.900 -0.153 0.000 1.165 67 Y CA 2.338 60.222 58.100 -0.359 0.000 1.148 67 Y CB -0.565 37.892 38.460 -0.005 0.000 0.972 67 Y HN 0.594 nan 8.280 nan 0.000 0.504 68 P HA -0.257 nan 4.420 nan 0.000 0.213 68 P C 1.467 178.726 177.300 -0.067 0.000 1.170 68 P CA 2.700 65.831 63.100 0.051 0.000 0.902 68 P CB -0.337 31.447 31.700 0.140 0.000 0.789 69 A N -0.067 122.698 122.820 -0.092 0.000 1.877 69 A HA -0.219 4.101 4.320 -0.000 0.000 0.216 69 A C 2.182 179.684 177.584 -0.137 0.000 1.186 69 A CA 1.603 53.586 52.037 -0.090 0.000 0.620 69 A CB -1.203 17.747 19.000 -0.083 0.000 0.822 69 A HN 0.111 nan 8.150 nan 0.000 0.443 70 E N 0.544 120.600 120.200 -0.239 0.000 2.110 70 E HA -0.156 4.194 4.350 -0.000 0.000 0.193 70 E C 2.454 178.939 176.600 -0.192 0.000 0.988 70 E CA 1.607 57.885 56.400 -0.204 0.000 0.804 70 E CB -0.502 29.036 29.700 -0.270 0.000 0.745 70 E HN 0.785 nan 8.360 nan 0.000 0.458 71 S N 0.579 116.068 115.700 -0.352 0.000 2.387 71 S HA -0.069 4.401 4.470 -0.000 0.000 0.226 71 S C 2.299 176.838 174.600 -0.102 0.000 1.026 71 S CA 0.902 58.914 58.200 -0.313 0.000 0.972 71 S CB -0.536 62.301 63.200 -0.605 0.000 0.814 71 S HN 0.029 nan 8.310 nan 0.000 0.477 72 V N 1.807 121.671 119.914 -0.083 0.000 2.358 72 V HA -0.073 4.047 4.120 -0.000 0.000 0.246 72 V C 2.468 178.584 176.094 0.036 0.000 1.047 72 V CA 1.646 63.941 62.300 -0.008 0.000 1.035 72 V CB -0.851 30.946 31.823 -0.042 0.000 0.658 72 V HN 0.458 nan 8.190 nan 0.000 0.452 73 L N 0.920 122.139 121.223 -0.006 0.000 2.046 73 L HA -0.098 4.242 4.340 -0.000 0.000 0.208 73 L C 2.429 179.311 176.870 0.019 0.000 1.077 73 L CA 2.375 57.217 54.840 0.003 0.000 0.747 73 L CB -0.833 41.225 42.059 -0.002 0.000 0.896 73 L HN 0.226 nan 8.230 nan 0.000 0.432 74 A N -1.573 121.269 122.820 0.036 0.000 1.969 74 A HA -0.265 4.055 4.320 -0.000 0.000 0.218 74 A C 2.259 179.865 177.584 0.037 0.000 1.169 74 A CA 1.645 53.724 52.037 0.070 0.000 0.635 74 A CB -1.097 17.951 19.000 0.080 0.000 0.810 74 A HN 0.641 nan 8.150 nan 0.000 0.445 75 Y N 0.938 121.202 120.300 -0.059 0.000 2.163 75 Y HA -0.161 4.389 4.550 -0.000 0.000 0.288 75 Y C 2.141 177.996 175.900 -0.076 0.000 1.136 75 Y CA 2.128 60.186 58.100 -0.070 0.000 1.147 75 Y CB -0.292 38.131 38.460 -0.061 0.000 0.987 75 Y HN 0.280 nan 8.280 nan 0.000 0.509 76 K N 0.045 120.316 120.400 -0.215 0.000 2.057 76 K HA -0.159 4.161 4.320 -0.000 0.000 0.207 76 K C 1.685 178.120 176.600 -0.275 0.000 1.049 76 K CA 1.869 57.986 56.287 -0.284 0.000 0.931 76 K CB -0.185 32.248 32.500 -0.112 0.000 0.714 76 K HN 0.471 nan 8.250 nan 0.000 0.440 77 E N -0.345 119.720 120.200 -0.225 0.000 2.489 77 E HA 0.037 4.387 4.350 -0.000 0.000 0.193 77 E C 0.490 176.787 176.600 -0.505 0.000 1.057 77 E CA 0.216 56.438 56.400 -0.296 0.000 0.866 77 E CB 0.476 30.058 29.700 -0.196 0.000 0.916 77 E HN 0.468 nan 8.360 nan 0.000 0.500 78 G N 2.087 110.649 108.800 -0.397 0.000 2.182 78 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.248 78 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.248 78 G C 0.145 174.861 174.900 -0.306 0.000 1.042 78 G CA -0.003 44.892 45.100 -0.341 0.000 0.775 78 G HN 0.376 nan 8.290 nan 0.000 0.501 79 H N -0.633 118.417 119.070 -0.034 0.000 2.469 79 H HA 0.349 4.905 4.556 -0.000 0.000 0.286 79 H C 1.319 176.650 175.328 0.004 0.000 1.106 79 H CA -0.315 55.725 56.048 -0.013 0.000 1.055 79 H CB 0.145 29.901 29.762 -0.010 0.000 1.618 79 H HN 0.387 nan 8.280 nan 0.000 0.559 80 L N 0.901 122.183 121.223 0.098 0.000 2.395 80 L HA 0.120 4.460 4.340 -0.000 0.000 0.269 80 L C 1.065 177.977 176.870 0.069 0.000 1.133 80 L CA -0.376 54.513 54.840 0.083 0.000 0.812 80 L CB 1.040 43.145 42.059 0.077 0.000 1.125 80 L HN 0.114 nan 8.230 nan 0.000 0.452 81 S N 3.056 118.795 115.700 0.064 0.000 2.573 81 S HA 0.009 4.479 4.470 -0.000 0.000 0.297 81 S C -1.468 173.158 174.600 0.044 0.000 1.280 81 S CA -0.878 57.351 58.200 0.048 0.000 1.061 81 S CB 0.729 63.952 63.200 0.039 0.000 0.812 81 S HN 0.394 nan 8.310 nan 0.000 0.500 82 P HA -0.166 nan 4.420 nan 0.000 0.216 82 P C 1.112 178.444 177.300 0.053 0.000 1.150 82 P CA 1.414 64.538 63.100 0.040 0.000 0.843 82 P CB -0.031 31.691 31.700 0.036 0.000 0.787 83 D N -0.521 119.915 120.400 0.061 0.000 2.144 83 D HA -0.154 4.486 4.640 -0.000 0.000 0.199 83 D C 1.909 178.296 176.300 0.145 0.000 0.984 83 D CA 1.152 55.215 54.000 0.107 0.000 0.834 83 D CB -1.115 39.735 40.800 0.085 0.000 0.955 83 D HN 0.221 nan 8.370 nan 0.000 0.465 84 I N 0.513 121.142 120.570 0.098 0.000 2.202 84 I HA -0.214 3.956 4.170 -0.000 0.000 0.242 84 I C 2.611 178.721 176.117 -0.011 0.000 1.091 84 I CA 0.588 61.928 61.300 0.066 0.000 1.368 84 I CB -0.090 37.937 38.000 0.045 0.000 1.058 84 I HN -0.099 nan 8.210 nan 0.000 0.410 85 V N 1.191 121.103 119.914 -0.004 0.000 2.392 85 V HA -0.306 3.814 4.120 -0.000 0.000 0.249 85 V C 2.708 178.799 176.094 -0.005 0.000 1.059 85 V CA 1.960 64.243 62.300 -0.030 0.000 1.051 85 V CB -1.033 30.791 31.823 0.001 0.000 0.658 85 V HN 0.498 nan 8.190 nan 0.000 0.455 86 A N -0.490 122.354 122.820 0.040 0.000 1.933 86 A HA -0.187 4.133 4.320 -0.000 0.000 0.218 86 A C 2.213 179.848 177.584 0.085 0.000 1.175 86 A CA 1.590 53.667 52.037 0.067 0.000 0.628 86 A CB -0.345 18.708 19.000 0.088 0.000 0.814 86 A HN 0.522 nan 8.150 nan 0.000 0.444 87 E N 0.067 120.321 120.200 0.089 0.000 2.107 87 E HA -0.167 4.183 4.350 -0.000 0.000 0.191 87 E C 2.161 178.814 176.600 0.089 0.000 0.982 87 E CA 1.169 57.646 56.400 0.129 0.000 0.809 87 E CB -0.450 29.295 29.700 0.076 0.000 0.756 87 E HN 0.784 nan 8.360 nan 0.000 0.459 88 Q N 0.590 120.351 119.800 -0.065 0.000 2.170 88 Q HA -0.095 4.245 4.340 -0.000 0.000 0.203 88 Q C 2.082 178.132 176.000 0.083 0.000 0.976 88 Q CA 0.956 56.653 55.803 -0.177 0.000 0.858 88 Q CB -0.080 28.172 28.738 -0.810 0.000 0.907 88 Q HN 0.191 nan 8.270 nan 0.000 0.433 89 K N 0.939 121.380 120.400 0.069 0.000 2.097 89 K HA -0.128 4.191 4.320 -0.000 0.000 0.206 89 K C 1.949 178.637 176.600 0.147 0.000 1.049 89 K CA 1.043 57.400 56.287 0.116 0.000 0.933 89 K CB 0.007 32.555 32.500 0.081 0.000 0.717 89 K HN 0.118 nan 8.250 nan 0.000 0.442 90 K N 0.858 121.350 120.400 0.154 0.000 2.097 90 K HA -0.075 4.245 4.320 -0.000 0.000 0.205 90 K C 2.150 178.864 176.600 0.190 0.000 1.050 90 K CA 0.922 57.304 56.287 0.159 0.000 0.938 90 K CB -0.088 32.513 32.500 0.168 0.000 0.718 90 K HN 0.065 nan 8.250 nan 0.000 0.442 91 L N 1.295 122.671 121.223 0.256 0.000 2.017 91 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 91 L C 2.196 179.174 176.870 0.180 0.000 1.073 91 L CA 1.397 56.381 54.840 0.240 0.000 0.745 91 L CB -0.311 41.944 42.059 0.328 0.000 0.894 91 L HN 0.241 nan 8.230 nan 0.000 0.432 92 E N -0.132 120.226 120.200 0.264 0.000 2.204 92 E HA -0.200 4.150 4.350 -0.000 0.000 0.195 92 E C 2.066 178.753 176.600 0.145 0.000 0.990 92 E CA 1.036 57.569 56.400 0.221 0.000 0.821 92 E CB -0.089 29.776 29.700 0.274 0.000 0.750 92 E HN 0.522 nan 8.360 nan 0.000 0.477 93 A N 1.444 124.343 122.820 0.132 0.000 2.030 93 A HA 0.280 4.600 4.320 -0.000 0.000 0.215 93 A C 1.415 179.056 177.584 0.094 0.000 1.164 93 A CA 0.456 52.551 52.037 0.096 0.000 0.697 93 A CB 0.090 19.142 19.000 0.085 0.000 0.827 93 A HN 0.201 nan 8.150 nan 0.000 0.457 94 A N 0.152 123.044 122.820 0.121 0.000 2.388 94 A HA 0.415 4.735 4.320 -0.000 0.000 0.257 94 A C 0.367 178.061 177.584 0.183 0.000 1.095 94 A CA -0.004 52.121 52.037 0.146 0.000 0.791 94 A CB 0.262 19.354 19.000 0.154 0.000 1.029 94 A HN 0.350 nan 8.150 nan 0.000 0.489 95 D N 0.299 120.830 120.400 0.219 0.000 2.323 95 D HA 0.083 4.723 4.640 -0.000 0.000 0.218 95 D C -0.077 176.559 176.300 0.560 0.000 0.973 95 D CA 0.789 54.961 54.000 0.287 0.000 0.890 95 D CB 0.272 41.047 40.800 -0.043 0.000 1.011 95 D HN 0.380 nan 8.370 nan 0.000 0.499 96 L N 1.274 122.801 121.223 0.506 0.000 2.362 96 L HA 0.392 4.732 4.340 -0.000 0.000 0.275 96 L C -1.261 175.721 176.870 0.187 0.000 0.998 96 L CA -0.617 54.483 54.840 0.433 0.000 0.820 96 L CB 2.196 44.484 42.059 0.382 0.000 1.270 96 L HN -0.344 nan 8.230 nan 0.000 0.415 97 V N 6.426 126.396 119.914 0.094 0.000 2.444 97 V HA 0.513 4.633 4.120 -0.000 0.000 0.294 97 V C -0.161 175.780 176.094 -0.254 0.000 1.022 97 V CA -0.423 61.798 62.300 -0.132 0.000 0.850 97 V CB 1.602 33.335 31.823 -0.150 0.000 0.992 97 V HN 0.613 nan 8.190 nan 0.000 0.426 98 I N 4.744 125.110 120.570 -0.339 0.000 2.378 98 I HA 0.477 4.647 4.170 -0.000 0.000 0.291 98 I C -1.086 174.792 176.117 -0.398 0.000 0.992 98 I CA -0.299 60.876 61.300 -0.207 0.000 1.154 98 I CB 1.687 39.660 38.000 -0.046 0.000 1.315 98 I HN 0.431 nan 8.210 nan 0.000 0.448 99 F N 4.543 124.509 119.950 0.027 0.000 2.332 99 F HA 0.349 4.876 4.527 -0.000 0.000 0.368 99 F C 0.327 176.201 175.800 0.124 0.000 1.110 99 F CA -0.634 57.409 58.000 0.072 0.000 1.087 99 F CB 1.165 40.272 39.000 0.179 0.000 1.235 99 F HN 0.381 nan 8.300 nan 0.000 0.470 100 Q N 5.738 125.642 119.800 0.173 0.000 2.368 100 Q HA 0.600 4.940 4.340 -0.000 0.000 0.256 100 Q C -1.390 174.712 176.000 0.169 0.000 0.980 100 Q CA -0.417 55.405 55.803 0.032 0.000 0.887 100 Q CB 0.594 29.308 28.738 -0.040 0.000 1.221 100 Q HN 0.496 nan 8.270 nan 0.000 0.458 101 F N 1.799 121.738 119.950 -0.019 0.000 2.719 101 F HA 0.781 5.308 4.527 -0.000 0.000 0.309 101 F C -3.011 172.789 175.800 -0.001 0.000 1.138 101 F CA -2.352 55.656 58.000 0.014 0.000 0.943 101 F CB 1.094 40.100 39.000 0.010 0.000 1.304 101 F HN 0.283 nan 8.300 nan 0.000 0.445 102 P HA 0.273 nan 4.420 nan 0.000 0.290 102 P C -0.921 176.475 177.300 0.160 0.000 1.276 102 P CA -0.198 62.945 63.100 0.071 0.000 0.808 102 P CB 2.163 33.940 31.700 0.129 0.000 0.966 103 L N 3.727 124.953 121.223 0.005 0.000 2.462 103 L HA 0.100 4.440 4.340 -0.000 0.000 0.272 103 L C 0.089 176.944 176.870 -0.026 0.000 1.166 103 L CA 1.021 55.886 54.840 0.041 0.000 0.880 103 L CB -0.260 41.717 42.059 -0.137 0.000 1.142 103 L HN 0.329 nan 8.230 nan 0.000 0.473 104 Q N 4.893 124.711 119.800 0.031 0.000 2.292 104 Q HA 0.190 4.530 4.340 -0.000 0.000 0.270 104 Q C -1.176 174.885 176.000 0.103 0.000 1.024 104 Q CA -0.634 55.154 55.803 -0.025 0.000 0.768 104 Q CB 1.092 29.864 28.738 0.058 0.000 1.250 104 Q HN 0.765 nan 8.270 nan 0.000 0.447 105 W N 3.106 124.415 121.300 0.016 0.000 6.486 105 W HA -0.281 4.379 4.660 -0.000 0.000 0.411 105 W C -0.610 176.100 176.519 0.318 0.000 1.595 105 W CA 0.048 57.498 57.345 0.175 0.000 1.075 105 W CB -1.661 27.894 29.460 0.159 0.000 2.798 105 W HN 0.861 nan 8.180 nan 0.000 1.534 106 F N -1.322 118.732 119.950 0.175 0.000 3.100 106 F HA -0.210 4.317 4.527 -0.000 0.000 0.283 106 F C 1.207 177.092 175.800 0.142 0.000 0.900 106 F CA 1.427 59.515 58.000 0.147 0.000 1.010 106 F CB -1.583 37.517 39.000 0.166 0.000 1.029 106 F HN 0.340 nan 8.300 nan 0.000 0.637 107 G N -1.388 107.548 108.800 0.227 0.000 2.650 107 G HA2 0.608 4.568 3.960 -0.000 0.000 0.310 107 G HA3 0.608 4.568 3.960 -0.000 0.000 0.310 107 G C -0.768 174.198 174.900 0.111 0.000 1.270 107 G CA -0.154 45.047 45.100 0.168 0.000 0.810 107 G HN 0.693 nan 8.290 nan 0.000 0.493 108 V N -1.317 118.573 119.914 -0.040 0.000 2.904 108 V HA 0.682 4.802 4.120 -0.000 0.000 0.305 108 V C -2.356 173.675 176.094 -0.105 0.000 1.067 108 V CA -1.847 60.280 62.300 -0.289 0.000 1.044 108 V CB 0.926 32.441 31.823 -0.513 0.000 1.050 108 V HN 0.481 nan 8.190 nan 0.000 0.475 109 P HA 0.215 nan 4.420 nan 0.000 0.268 109 P C 0.762 178.053 177.300 -0.015 0.000 1.208 109 P CA 0.567 63.670 63.100 0.005 0.000 0.777 109 P CB 0.739 32.463 31.700 0.039 0.000 0.875 110 A N 3.194 126.034 122.820 0.034 0.000 1.948 110 A HA -0.220 4.100 4.320 -0.000 0.000 0.220 110 A C 2.032 179.615 177.584 -0.001 0.000 1.177 110 A CA 1.602 53.654 52.037 0.025 0.000 0.636 110 A CB -1.517 17.508 19.000 0.042 0.000 0.815 110 A HN 0.674 nan 8.150 nan 0.000 0.449 111 I N -1.154 119.395 120.570 -0.035 0.000 2.361 111 I HA -0.204 3.965 4.170 -0.000 0.000 0.251 111 I C 2.190 178.274 176.117 -0.054 0.000 1.133 111 I CA 1.380 62.644 61.300 -0.060 0.000 1.413 111 I CB 0.023 37.871 38.000 -0.253 0.000 1.073 111 I HN 0.404 nan 8.210 nan 0.000 0.424 112 L N 0.855 121.987 121.223 -0.152 0.000 2.131 112 L HA -0.113 4.227 4.340 -0.000 0.000 0.206 112 L C 2.260 178.980 176.870 -0.250 0.000 1.087 112 L CA 1.709 56.359 54.840 -0.316 0.000 0.767 112 L CB -0.770 41.020 42.059 -0.448 0.000 0.917 112 L HN 0.018 nan 8.230 nan 0.000 0.441 113 K N 0.079 120.441 120.400 -0.064 0.000 2.057 113 K HA -0.052 4.268 4.320 -0.000 0.000 0.207 113 K C 1.992 178.658 176.600 0.110 0.000 1.049 113 K CA 1.663 58.007 56.287 0.095 0.000 0.931 113 K CB -1.042 31.491 32.500 0.057 0.000 0.714 113 K HN 0.385 nan 8.250 nan 0.000 0.440 114 G N -0.675 108.180 108.800 0.092 0.000 2.422 114 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.218 114 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.218 114 G C 1.441 176.505 174.900 0.273 0.000 1.140 114 G CA 0.673 45.865 45.100 0.154 0.000 0.775 114 G HN 0.522 nan 8.290 nan 0.000 0.545 115 W N 0.888 122.170 121.300 -0.029 0.000 2.355 115 W HA 0.014 4.674 4.660 0.000 0.000 0.309 115 W C 2.140 178.545 176.519 -0.189 0.000 1.206 115 W CA 1.240 58.443 57.345 -0.237 0.000 1.284 115 W CB -0.284 28.762 29.460 -0.689 0.000 1.145 115 W HN 0.132 nan 8.180 nan 0.000 0.502 116 F N 1.167 121.134 119.950 0.029 0.000 2.095 116 F HA -0.201 4.326 4.527 -0.000 0.000 0.298 116 F C 2.347 178.071 175.800 -0.128 0.000 1.104 116 F CA 2.152 59.961 58.000 -0.320 0.000 1.232 116 F CB -1.367 37.427 39.000 -0.344 0.000 0.987 116 F HN -0.027 nan 8.300 nan 0.000 0.475 117 E N -0.180 120.124 120.200 0.172 0.000 2.085 117 E HA -0.211 4.139 4.350 -0.000 0.000 0.194 117 E C 2.259 178.957 176.600 0.164 0.000 0.994 117 E CA 1.328 57.806 56.400 0.130 0.000 0.801 117 E CB -0.219 29.509 29.700 0.046 0.000 0.743 117 E HN 0.417 nan 8.360 nan 0.000 0.453 118 R N 0.077 120.666 120.500 0.148 0.000 2.210 118 R HA 0.040 4.380 4.340 -0.000 0.000 0.203 118 R C 2.192 178.570 176.300 0.131 0.000 1.010 118 R CA 0.456 56.671 56.100 0.192 0.000 1.008 118 R CB 0.316 30.733 30.300 0.196 0.000 0.923 118 R HN 0.063 nan 8.270 nan 0.000 0.469 119 V N 0.078 119.984 119.914 -0.013 0.000 2.575 119 V HA -0.004 4.116 4.120 -0.000 0.000 0.242 119 V C 0.653 176.933 176.094 0.311 0.000 1.045 119 V CA 0.800 63.042 62.300 -0.097 0.000 1.065 119 V CB -0.153 31.224 31.823 -0.744 0.000 0.717 119 V HN 0.041 nan 8.190 nan 0.000 0.467 120 F N 2.137 122.175 119.950 0.147 0.000 2.661 120 F HA 0.315 4.842 4.527 0.000 0.000 0.356 120 F C 0.421 176.420 175.800 0.332 0.000 1.244 120 F CA -1.171 57.038 58.000 0.349 0.000 1.290 120 F CB -1.005 38.226 39.000 0.385 0.000 1.677 120 F HN -0.035 nan 8.300 nan 0.000 0.649 121 I N 0.656 121.435 120.570 0.349 0.000 2.581 121 I HA 0.197 4.367 4.170 -0.000 0.000 0.288 121 I C 1.281 177.297 176.117 -0.168 0.000 1.047 121 I CA -0.456 60.921 61.300 0.128 0.000 1.374 121 I CB 0.741 38.730 38.000 -0.019 0.000 1.423 121 I HN 0.354 nan 8.210 nan 0.000 0.549 122 G N 3.447 112.020 108.800 -0.379 0.000 2.474 122 G HA2 0.103 4.063 3.960 -0.000 0.000 0.233 122 G HA3 0.103 4.063 3.960 -0.000 0.000 0.233 122 G C 0.665 175.203 174.900 -0.603 0.000 1.278 122 G CA 0.089 44.622 45.100 -0.944 0.000 0.861 122 G HN 0.822 nan 8.290 nan 0.000 0.567 123 E N -0.304 119.501 120.200 -0.659 0.000 4.798 123 E HA -0.302 4.048 4.350 -0.000 0.000 0.165 123 E C 1.339 177.709 176.600 -0.384 0.000 1.032 123 E CA 2.066 58.246 56.400 -0.366 0.000 2.424 123 E CB -1.359 28.297 29.700 -0.074 0.000 1.697 123 E HN 0.619 nan 8.360 nan 0.000 0.529 124 F N 0.726 120.238 119.950 -0.729 0.000 2.149 124 F HA 0.231 4.758 4.527 -0.000 0.000 0.294 124 F C 2.181 177.614 175.800 -0.610 0.000 1.095 124 F CA 2.383 59.931 58.000 -0.754 0.000 1.276 124 F CB -0.259 38.086 39.000 -1.093 0.000 1.023 124 F HN 0.095 nan 8.300 nan 0.000 0.480 125 A N -1.615 120.719 122.820 -0.810 0.000 2.140 125 A HA 0.280 4.600 4.320 -0.000 0.000 0.209 125 A C -0.628 176.514 177.584 -0.736 0.000 1.181 125 A CA 0.706 52.143 52.037 -1.000 0.000 0.824 125 A CB -0.540 18.225 19.000 -0.391 0.000 0.879 125 A HN 0.632 nan 8.150 nan 0.000 0.480 126 Y N -2.812 117.124 120.300 -0.608 0.000 2.662 126 Y HA 0.582 5.132 4.550 -0.000 0.000 0.334 126 Y C -0.877 174.712 175.900 -0.520 0.000 1.185 126 Y CA -0.821 56.927 58.100 -0.587 0.000 1.074 126 Y CB 0.389 38.581 38.460 -0.447 0.000 1.330 126 Y HN 0.121 nan 8.280 nan 0.000 0.458 127 T N -1.481 112.790 114.554 -0.472 0.000 2.923 127 T HA 0.345 4.695 4.350 -0.000 0.000 0.311 127 T C -0.673 173.811 174.700 -0.361 0.000 1.183 127 T CA -0.732 61.068 62.100 -0.500 0.000 1.020 127 T CB 0.987 69.652 68.868 -0.338 0.000 1.165 127 T HN 0.668 nan 8.240 nan 0.000 0.482 128 Y N 1.033 121.362 120.300 0.049 0.000 2.421 128 Y HA 0.234 4.784 4.550 -0.000 0.000 0.292 128 Y C 2.653 178.558 175.900 0.009 0.000 1.136 128 Y CA 0.677 58.806 58.100 0.047 0.000 1.255 128 Y CB -0.807 37.786 38.460 0.222 0.000 0.991 128 Y HN 0.883 nan 8.280 nan 0.000 0.552 129 A N -0.291 122.586 122.820 0.094 0.000 2.169 129 A HA 0.497 4.817 4.320 -0.000 0.000 0.212 129 A C 1.456 179.023 177.584 -0.029 0.000 1.153 129 A CA 0.797 52.869 52.037 0.059 0.000 0.756 129 A CB -0.396 18.633 19.000 0.049 0.000 0.813 129 A HN 0.237 nan 8.150 nan 0.000 0.471 130 A N -0.398 122.349 122.820 -0.121 0.000 3.453 130 A HA 0.610 4.930 4.320 -0.000 0.000 0.262 130 A C -0.035 177.357 177.584 -0.320 0.000 1.026 130 A CA -0.495 51.433 52.037 -0.181 0.000 0.938 130 A CB -0.295 18.586 19.000 -0.198 0.000 1.246 130 A HN 0.300 nan 8.150 nan 0.000 0.546 131 M N 0.050 119.454 119.600 -0.327 0.000 2.163 131 M HA 0.455 4.934 4.480 -0.000 0.000 0.305 131 M C 0.872 176.880 176.300 -0.488 0.000 1.166 131 M CA 0.154 55.068 55.300 -0.642 0.000 1.132 131 M CB 0.012 32.292 32.600 -0.533 0.000 1.413 131 M HN 0.584 nan 8.290 nan 0.000 0.478 132 Y N -0.058 119.833 120.300 -0.682 0.000 2.831 132 Y HA -0.471 4.078 4.550 -0.000 0.000 0.469 132 Y C 1.692 177.226 175.900 -0.610 0.000 1.152 132 Y CA 2.142 59.836 58.100 -0.676 0.000 2.680 132 Y CB -1.746 36.436 38.460 -0.463 0.000 1.183 132 Y HN 0.875 nan 8.280 nan 0.000 0.623 133 D N 0.285 120.562 120.400 -0.204 0.000 2.309 133 D HA -0.097 4.543 4.640 -0.000 0.000 0.212 133 D C 0.924 177.165 176.300 -0.098 0.000 0.968 133 D CA 1.991 55.938 54.000 -0.088 0.000 0.882 133 D CB -0.403 40.454 40.800 0.096 0.000 0.918 133 D HN 0.608 nan 8.370 nan 0.000 0.503 134 K N 0.212 120.529 120.400 -0.139 0.000 2.387 134 K HA 0.238 4.558 4.320 -0.000 0.000 0.198 134 K C 1.131 177.589 176.600 -0.236 0.000 1.022 134 K CA 0.006 56.208 56.287 -0.142 0.000 1.128 134 K CB 0.853 33.291 32.500 -0.103 0.000 0.853 134 K HN 0.159 nan 8.250 nan 0.000 0.523 135 G N 2.164 110.765 108.800 -0.333 0.000 2.636 135 G HA2 0.029 3.989 3.960 -0.000 0.000 0.246 135 G HA3 0.029 3.989 3.960 -0.000 0.000 0.246 135 G C -1.877 172.748 174.900 -0.457 0.000 1.216 135 G CA -0.994 43.829 45.100 -0.461 0.000 0.854 135 G HN -0.123 nan 8.290 nan 0.000 0.572 136 P HA -0.078 nan 4.420 nan 0.000 0.219 136 P C 0.803 177.770 177.300 -0.555 0.000 1.146 136 P CA 0.979 63.678 63.100 -0.669 0.000 0.808 136 P CB 0.068 31.170 31.700 -0.997 0.000 0.779 137 F N -0.550 119.089 119.950 -0.518 0.000 2.660 137 F HA 0.205 4.733 4.527 0.000 0.000 0.297 137 F C 1.809 177.379 175.800 -0.383 0.000 1.132 137 F CA -0.644 56.988 58.000 -0.613 0.000 1.372 137 F CB -1.057 37.167 39.000 -1.294 0.000 1.003 137 F HN -0.056 nan 8.300 nan 0.000 0.524 138 R N -1.261 119.174 120.500 -0.107 0.000 2.241 138 R HA -0.068 4.272 4.340 -0.000 0.000 0.224 138 R C 1.178 177.515 176.300 0.061 0.000 1.101 138 R CA 1.452 57.541 56.100 -0.019 0.000 0.995 138 R CB -0.797 29.476 30.300 -0.045 0.000 0.870 138 R HN 0.065 nan 8.270 nan 0.000 0.463 139 S N -0.151 115.596 115.700 0.078 0.000 2.575 139 S HA 0.136 4.606 4.470 -0.000 0.000 0.215 139 S C -0.101 174.666 174.600 0.277 0.000 0.966 139 S CA -0.044 58.252 58.200 0.160 0.000 0.911 139 S CB 0.229 63.509 63.200 0.133 0.000 0.780 139 S HN 0.308 nan 8.310 nan 0.000 0.514 140 K N 1.193 121.740 120.400 0.245 0.000 2.185 140 K HA 0.516 4.836 4.320 -0.000 0.000 0.240 140 K C -0.676 176.202 176.600 0.463 0.000 0.983 140 K CA -0.673 55.855 56.287 0.401 0.000 0.873 140 K CB 1.374 34.057 32.500 0.306 0.000 1.118 140 K HN -0.063 nan 8.250 nan 0.000 0.441 141 K N 0.595 121.292 120.400 0.495 0.000 2.316 141 K HA 0.613 4.933 4.320 -0.000 0.000 0.251 141 K C -1.257 175.523 176.600 0.299 0.000 0.934 141 K CA -0.792 55.689 56.287 0.323 0.000 0.802 141 K CB 2.183 34.681 32.500 -0.003 0.000 1.171 141 K HN 0.665 nan 8.250 nan 0.000 0.426 142 A N 1.744 124.645 122.820 0.135 0.000 2.380 142 A HA 0.819 5.138 4.320 -0.000 0.000 0.315 142 A C -1.142 176.490 177.584 0.079 0.000 1.101 142 A CA -0.702 51.288 52.037 -0.078 0.000 0.771 142 A CB 1.359 20.019 19.000 -0.566 0.000 1.287 142 A HN 0.369 nan 8.150 nan 0.000 0.436 143 V N 1.539 121.532 119.914 0.131 0.000 2.851 143 V HA 0.397 4.517 4.120 -0.000 0.000 0.307 143 V C -0.745 175.481 176.094 0.219 0.000 1.129 143 V CA -0.384 62.016 62.300 0.167 0.000 0.932 143 V CB 1.709 33.644 31.823 0.187 0.000 1.024 143 V HN 0.793 nan 8.190 nan 0.000 0.426 144 L N 2.667 123.986 121.223 0.160 0.000 2.275 144 L HA 0.618 4.958 4.340 -0.000 0.000 0.288 144 L C 0.277 177.084 176.870 -0.105 0.000 1.046 144 L CA -0.100 54.820 54.840 0.133 0.000 0.805 144 L CB 1.747 43.884 42.059 0.131 0.000 1.193 144 L HN 0.710 nan 8.230 nan 0.000 0.426 145 S N 4.983 120.545 115.700 -0.230 0.000 2.601 145 S HA 0.636 5.105 4.470 -0.000 0.000 0.312 145 S C -0.537 173.690 174.600 -0.621 0.000 1.107 145 S CA -0.511 57.395 58.200 -0.489 0.000 1.129 145 S CB 0.052 62.904 63.200 -0.580 0.000 0.982 145 S HN 0.422 nan 8.310 nan 0.000 0.469 146 I N 3.989 124.169 120.570 -0.649 0.000 2.493 146 I HA 0.472 4.642 4.170 -0.000 0.000 0.298 146 I C 0.335 176.147 176.117 -0.509 0.000 0.998 146 I CA -0.756 60.096 61.300 -0.747 0.000 1.137 146 I CB 2.420 39.989 38.000 -0.718 0.000 1.310 146 I HN 0.556 nan 8.210 nan 0.000 0.445 147 T N 0.659 114.978 114.554 -0.391 0.000 2.885 147 T HA 0.785 5.135 4.350 -0.000 0.000 0.285 147 T C -0.300 174.278 174.700 -0.204 0.000 1.019 147 T CA -0.648 61.311 62.100 -0.235 0.000 1.010 147 T CB 1.937 70.756 68.868 -0.082 0.000 1.022 147 T HN 0.771 nan 8.240 nan 0.000 0.466 148 T N -1.526 112.941 114.554 -0.146 0.000 2.865 148 T HA 0.694 5.043 4.350 -0.000 0.000 0.294 148 T C 1.123 175.832 174.700 0.015 0.000 1.119 148 T CA -0.289 61.765 62.100 -0.077 0.000 1.007 148 T CB 1.442 70.282 68.868 -0.048 0.000 1.225 148 T HN 0.779 nan 8.240 nan 0.000 0.515 149 G N -0.111 108.706 108.800 0.028 0.000 2.510 149 G HA2 0.434 4.393 3.960 -0.000 0.000 0.212 149 G HA3 0.434 4.393 3.960 -0.000 0.000 0.212 149 G C 0.787 175.765 174.900 0.129 0.000 1.151 149 G CA 0.070 45.208 45.100 0.062 0.000 0.817 149 G HN 1.115 nan 8.290 nan 0.000 0.534 150 G N 0.703 109.620 108.800 0.194 0.000 2.432 150 G HA2 0.407 4.367 3.960 -0.000 0.000 0.257 150 G HA3 0.407 4.367 3.960 -0.000 0.000 0.257 150 G C 0.506 175.585 174.900 0.300 0.000 1.238 150 G CA 0.558 45.806 45.100 0.247 0.000 0.838 150 G HN 0.599 nan 8.290 nan 0.000 0.547 151 S N 0.935 116.693 115.700 0.097 0.000 2.600 151 S HA 0.357 4.827 4.470 -0.000 0.000 0.265 151 S C 1.807 176.330 174.600 -0.130 0.000 1.325 151 S CA 0.169 58.378 58.200 0.016 0.000 1.002 151 S CB 1.328 64.478 63.200 -0.084 0.000 0.921 151 S HN 0.988 nan 8.310 nan 0.000 0.554 152 G N 1.044 109.572 108.800 -0.453 0.000 2.442 152 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.219 152 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.219 152 G C 1.674 176.314 174.900 -0.432 0.000 1.141 152 G CA 1.048 45.545 45.100 -1.006 0.000 0.763 152 G HN 1.102 nan 8.290 nan 0.000 0.554 153 S N 0.124 115.677 115.700 -0.246 0.000 2.402 153 S HA -0.020 4.449 4.470 -0.000 0.000 0.229 153 S C 2.347 176.849 174.600 -0.163 0.000 1.021 153 S CA 1.308 59.410 58.200 -0.163 0.000 0.974 153 S CB -0.350 62.773 63.200 -0.129 0.000 0.800 153 S HN 0.314 nan 8.310 nan 0.000 0.484 154 M N -0.186 119.285 119.600 -0.216 0.000 2.267 154 M HA -0.041 4.438 4.480 -0.000 0.000 0.263 154 M C 0.872 176.972 176.300 -0.332 0.000 1.063 154 M CA 1.484 56.585 55.300 -0.332 0.000 1.090 154 M CB -0.283 32.053 32.600 -0.440 0.000 1.392 154 M HN 0.398 nan 8.290 nan 0.000 0.422 155 Y N -0.796 119.493 120.300 -0.019 0.000 2.524 155 Y HA 0.164 4.714 4.550 -0.000 0.000 0.266 155 Y C 1.484 177.397 175.900 0.022 0.000 1.180 155 Y CA -0.605 57.537 58.100 0.070 0.000 1.244 155 Y CB -0.244 38.296 38.460 0.133 0.000 1.125 155 Y HN 0.102 nan 8.280 nan 0.000 0.524 156 S N -0.856 114.876 115.700 0.053 0.000 2.655 156 S HA 0.168 4.638 4.470 -0.000 0.000 0.265 156 S C 1.300 175.925 174.600 0.041 0.000 1.240 156 S CA -0.639 57.582 58.200 0.035 0.000 0.986 156 S CB 0.624 63.813 63.200 -0.019 0.000 0.985 156 S HN 0.319 nan 8.310 nan 0.000 0.562 157 L N -0.094 121.149 121.223 0.033 0.000 2.127 157 L HA -0.163 4.177 4.340 -0.000 0.000 0.211 157 L C 2.107 178.982 176.870 0.009 0.000 1.089 157 L CA 1.487 56.344 54.840 0.028 0.000 0.757 157 L CB -0.746 41.326 42.059 0.023 0.000 0.899 157 L HN 0.702 nan 8.230 nan 0.000 0.434 158 Q N -0.529 119.267 119.800 -0.007 0.000 2.282 158 Q HA 0.198 4.538 4.340 -0.000 0.000 0.206 158 Q C 0.855 176.829 176.000 -0.044 0.000 0.878 158 Q CA 0.002 55.791 55.803 -0.023 0.000 0.944 158 Q CB 0.625 29.347 28.738 -0.026 0.000 1.100 158 Q HN 0.346 nan 8.270 nan 0.000 0.509 159 G N 0.196 108.966 108.800 -0.051 0.000 2.527 159 G HA2 0.122 4.082 3.960 -0.000 0.000 0.248 159 G HA3 0.122 4.082 3.960 -0.000 0.000 0.248 159 G C 0.531 175.362 174.900 -0.114 0.000 1.231 159 G CA -0.531 44.507 45.100 -0.103 0.000 0.838 159 G HN 0.359 nan 8.290 nan 0.000 0.570 160 I N 0.101 120.556 120.570 -0.192 0.000 2.335 160 I HA -0.181 3.989 4.170 -0.000 0.000 0.251 160 I C 1.902 177.944 176.117 -0.125 0.000 1.129 160 I CA 1.044 62.234 61.300 -0.183 0.000 1.402 160 I CB 0.113 37.966 38.000 -0.246 0.000 1.069 160 I HN 0.519 nan 8.210 nan 0.000 0.424 161 H N 1.101 120.112 119.070 -0.098 0.000 2.512 161 H HA 0.256 4.812 4.556 -0.000 0.000 0.279 161 H C 1.188 176.538 175.328 0.036 0.000 0.999 161 H CA 0.785 56.818 56.048 -0.025 0.000 1.283 161 H CB -0.346 29.347 29.762 -0.116 0.000 1.421 161 H HN 0.490 nan 8.280 nan 0.000 0.554 162 G N 0.836 109.711 108.800 0.126 0.000 2.712 162 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.683 162 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.683 162 G C -0.904 174.116 174.900 0.201 0.000 1.320 162 G CA -0.328 44.845 45.100 0.123 0.000 0.847 162 G HN 0.318 nan 8.290 nan 0.000 0.553 163 D N -0.107 120.385 120.400 0.153 0.000 2.520 163 D HA 0.212 4.852 4.640 -0.000 0.000 0.243 163 D C 1.656 178.101 176.300 0.242 0.000 1.160 163 D CA 0.358 54.461 54.000 0.170 0.000 0.877 163 D CB 0.818 41.679 40.800 0.102 0.000 1.150 163 D HN 0.588 nan 8.370 nan 0.000 0.494 164 M N 4.307 124.079 119.600 0.286 0.000 2.279 164 M HA -0.128 4.352 4.480 -0.000 0.000 0.264 164 M C 1.223 177.636 176.300 0.189 0.000 1.062 164 M CA 1.422 56.879 55.300 0.262 0.000 1.099 164 M CB -0.264 32.476 32.600 0.233 0.000 1.394 164 M HN 0.389 nan 8.290 nan 0.000 0.426 165 N N -0.444 118.355 118.700 0.165 0.000 2.289 165 N HA -0.122 4.618 4.740 -0.000 0.000 0.184 165 N C 1.604 177.231 175.510 0.195 0.000 1.016 165 N CA 1.623 54.767 53.050 0.157 0.000 0.872 165 N CB -0.129 38.426 38.487 0.114 0.000 0.973 165 N HN 0.330 nan 8.380 nan 0.000 0.433 166 V N 1.499 121.516 119.914 0.173 0.000 2.488 166 V HA -0.085 4.035 4.120 -0.000 0.000 0.246 166 V C 2.241 178.481 176.094 0.242 0.000 1.046 166 V CA 0.843 63.247 62.300 0.174 0.000 1.053 166 V CB -0.169 31.717 31.823 0.106 0.000 0.679 166 V HN 0.185 nan 8.190 nan 0.000 0.458 167 I N -0.321 120.392 120.570 0.238 0.000 2.252 167 I HA -0.235 3.935 4.170 -0.000 0.000 0.245 167 I C 2.227 178.476 176.117 0.220 0.000 1.102 167 I CA 1.603 63.051 61.300 0.247 0.000 1.385 167 I CB -0.248 37.917 38.000 0.275 0.000 1.064 167 I HN 0.249 nan 8.210 nan 0.000 0.414 168 L N -0.363 120.984 121.223 0.207 0.000 2.217 168 L HA -0.197 4.143 4.340 -0.000 0.000 0.211 168 L C 2.422 179.426 176.870 0.222 0.000 1.107 168 L CA 0.878 55.827 54.840 0.182 0.000 0.783 168 L CB -0.576 41.576 42.059 0.155 0.000 0.919 168 L HN 0.522 nan 8.230 nan 0.000 0.442 169 W N 2.770 124.135 121.300 0.108 0.000 2.301 169 W HA -0.219 4.441 4.660 -0.000 0.000 0.325 169 W C -0.721 175.857 176.519 0.098 0.000 1.250 169 W CA 1.955 59.373 57.345 0.122 0.000 1.261 169 W CB -1.553 27.969 29.460 0.103 0.000 1.157 169 W HN 0.115 nan 8.180 nan 0.000 0.473 170 P HA -0.210 nan 4.420 nan 0.000 0.216 170 P C 1.644 178.819 177.300 -0.207 0.000 1.150 170 P CA 2.437 65.472 63.100 -0.108 0.000 0.843 170 P CB -0.300 31.427 31.700 0.046 0.000 0.787 171 I N -1.274 119.216 120.570 -0.132 0.000 2.206 171 I HA -0.187 3.983 4.170 -0.000 0.000 0.239 171 I C 2.485 178.484 176.117 -0.197 0.000 1.078 171 I CA 1.281 62.468 61.300 -0.188 0.000 1.367 171 I CB -0.778 37.171 38.000 -0.085 0.000 1.078 171 I HN -0.108 nan 8.210 nan 0.000 0.413 172 Q N -0.066 119.682 119.800 -0.086 0.000 2.119 172 Q HA -0.163 4.177 4.340 -0.000 0.000 0.201 172 Q C 2.342 178.269 176.000 -0.121 0.000 0.972 172 Q CA 1.833 57.637 55.803 0.003 0.000 0.847 172 Q CB -0.081 28.772 28.738 0.192 0.000 0.903 172 Q HN 0.413 nan 8.270 nan 0.000 0.433 173 S N -0.393 115.085 115.700 -0.370 0.000 2.384 173 S HA 0.013 4.483 4.470 -0.000 0.000 0.217 173 S C 1.984 176.389 174.600 -0.325 0.000 1.041 173 S CA 0.798 58.647 58.200 -0.584 0.000 0.948 173 S CB -0.405 61.926 63.200 -1.448 0.000 0.872 173 S HN 0.448 nan 8.310 nan 0.000 0.512 174 G N 1.289 109.824 108.800 -0.442 0.000 2.450 174 G HA2 -0.063 3.896 3.960 -0.000 0.000 0.220 174 G HA3 -0.063 3.896 3.960 -0.000 0.000 0.220 174 G C 1.287 175.982 174.900 -0.341 0.000 1.130 174 G CA 1.105 46.004 45.100 -0.335 0.000 0.760 174 G HN 0.564 nan 8.290 nan 0.000 0.557 175 I N -0.835 119.553 120.570 -0.302 0.000 3.132 175 I HA 0.169 4.339 4.170 -0.000 0.000 0.255 175 I C 2.510 178.624 176.117 -0.006 0.000 1.118 175 I CA -0.004 61.122 61.300 -0.289 0.000 1.463 175 I CB -0.250 37.345 38.000 -0.674 0.000 1.356 175 I HN 0.027 nan 8.210 nan 0.000 0.463 176 L N 0.390 121.604 121.223 -0.014 0.000 1.988 176 L HA -0.218 4.122 4.340 -0.000 0.000 0.207 176 L C 2.795 179.851 176.870 0.310 0.000 1.071 176 L CA 1.772 56.769 54.840 0.262 0.000 0.744 176 L CB -0.936 41.186 42.059 0.105 0.000 0.893 176 L HN 0.322 nan 8.230 nan 0.000 0.433 177 H N -0.247 118.790 119.070 -0.055 0.000 2.423 177 H HA -0.226 4.330 4.556 0.000 0.000 0.297 177 H C 1.915 177.167 175.328 -0.126 0.000 1.075 177 H CA 1.372 57.307 56.048 -0.188 0.000 1.342 177 H CB -0.198 29.077 29.762 -0.812 0.000 1.395 177 H HN 0.256 nan 8.280 nan 0.000 0.530 178 F N -0.126 119.551 119.950 -0.454 0.000 2.202 178 F HA -0.205 4.322 4.527 -0.000 0.000 0.301 178 F C 1.885 177.289 175.800 -0.660 0.000 1.082 178 F CA 1.389 58.808 58.000 -0.969 0.000 1.313 178 F CB -0.436 38.068 39.000 -0.828 0.000 1.024 178 F HN 0.211 nan 8.300 nan 0.000 0.495 179 C N 0.682 119.821 119.300 -0.267 0.000 2.626 179 C HA 0.434 4.894 4.460 -0.000 0.000 0.266 179 C C 1.960 176.666 174.990 -0.473 0.000 1.317 179 C CA 0.694 59.492 59.018 -0.368 0.000 1.716 179 C CB -1.000 26.668 27.740 -0.121 0.000 1.819 179 C HN 0.898 nan 8.230 nan 0.000 0.578 180 G N -0.242 108.337 108.800 -0.369 0.000 2.218 180 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.216 180 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.216 180 G C 0.043 174.916 174.900 -0.044 0.000 0.994 180 G CA -0.523 44.401 45.100 -0.294 0.000 0.637 180 G HN 0.334 nan 8.290 nan 0.000 0.505 181 F N 2.219 122.241 119.950 0.120 0.000 2.602 181 F HA 0.362 4.889 4.527 0.000 0.000 0.367 181 F C 1.372 177.309 175.800 0.230 0.000 1.126 181 F CA 0.637 58.759 58.000 0.204 0.000 1.321 181 F CB 0.528 39.674 39.000 0.243 0.000 1.094 181 F HN 0.146 nan 8.300 nan 0.000 0.594 182 Q N 2.252 122.316 119.800 0.440 0.000 2.294 182 Q HA 0.389 4.729 4.340 -0.000 0.000 0.257 182 Q C -0.950 175.243 176.000 0.321 0.000 0.955 182 Q CA -0.601 55.396 55.803 0.324 0.000 0.936 182 Q CB 1.463 30.304 28.738 0.172 0.000 1.188 182 Q HN 0.349 nan 8.270 nan 0.000 0.420 183 V N 5.004 125.130 119.914 0.353 0.000 2.407 183 V HA 0.292 4.412 4.120 -0.000 0.000 0.278 183 V C 0.243 176.459 176.094 0.202 0.000 1.037 183 V CA -0.505 61.972 62.300 0.296 0.000 0.900 183 V CB 0.644 32.710 31.823 0.405 0.000 0.983 183 V HN 0.648 nan 8.190 nan 0.000 0.459 184 L N 2.996 124.304 121.223 0.141 0.000 2.431 184 L HA 0.465 4.805 4.340 -0.000 0.000 0.260 184 L C 0.700 177.625 176.870 0.091 0.000 1.098 184 L CA -0.785 54.112 54.840 0.096 0.000 0.800 184 L CB 0.645 42.754 42.059 0.083 0.000 1.210 184 L HN 0.593 nan 8.230 nan 0.000 0.465 185 E N 2.376 122.616 120.200 0.067 0.000 2.465 185 E HA 0.036 4.386 4.350 -0.000 0.000 0.260 185 E C -2.180 174.450 176.600 0.051 0.000 0.980 185 E CA -1.347 55.083 56.400 0.051 0.000 0.927 185 E CB 0.012 29.737 29.700 0.042 0.000 0.934 185 E HN 0.279 nan 8.360 nan 0.000 0.459 186 P HA -0.027 nan 4.420 nan 0.000 0.274 186 P C -0.799 176.444 177.300 -0.096 0.000 1.231 186 P CA -0.320 62.762 63.100 -0.030 0.000 0.790 186 P CB 0.767 32.438 31.700 -0.047 0.000 0.951 187 Q N 1.970 121.644 119.800 -0.209 0.000 2.421 187 Q HA 0.338 4.678 4.340 -0.000 0.000 0.242 187 Q C -1.040 174.723 176.000 -0.395 0.000 1.024 187 Q CA 0.009 55.607 55.803 -0.342 0.000 0.891 187 Q CB -0.589 27.694 28.738 -0.758 0.000 1.222 187 Q HN 0.362 nan 8.270 nan 0.000 0.483 188 L N 3.517 124.538 121.223 -0.336 0.000 2.276 188 L HA 0.462 4.802 4.340 -0.000 0.000 0.286 188 L C 0.094 176.684 176.870 -0.466 0.000 1.024 188 L CA -0.702 53.846 54.840 -0.486 0.000 0.826 188 L CB 1.402 43.115 42.059 -0.577 0.000 1.211 188 L HN 0.562 nan 8.230 nan 0.000 0.422 189 T N 0.554 114.844 114.554 -0.441 0.000 2.947 189 T HA 0.407 4.757 4.350 -0.000 0.000 0.337 189 T C -0.318 174.238 174.700 -0.240 0.000 1.139 189 T CA -0.424 61.518 62.100 -0.263 0.000 0.992 189 T CB -0.076 68.697 68.868 -0.158 0.000 1.043 189 T HN 0.192 nan 8.240 nan 0.000 0.498 190 Y N 2.766 123.014 120.300 -0.086 0.000 2.379 190 Y HA 0.289 4.838 4.550 -0.000 0.000 0.337 190 Y C 1.651 177.532 175.900 -0.033 0.000 1.238 190 Y CA 0.322 58.395 58.100 -0.044 0.000 1.405 190 Y CB 0.656 39.121 38.460 0.009 0.000 1.310 190 Y HN 0.966 nan 8.280 nan 0.000 0.569 191 S N 0.493 116.310 115.700 0.196 0.000 3.317 191 S HA -0.283 4.187 4.470 -0.000 0.000 0.358 191 S C 0.832 175.468 174.600 0.060 0.000 0.945 191 S CA 0.552 58.835 58.200 0.139 0.000 1.279 191 S CB -1.790 61.488 63.200 0.131 0.000 0.905 191 S HN 0.715 nan 8.310 nan 0.000 0.507 192 I N 1.308 121.856 120.570 -0.037 0.000 2.567 192 I HA 0.100 4.270 4.170 -0.000 0.000 0.257 192 I C 2.049 178.062 176.117 -0.174 0.000 1.184 192 I CA 1.563 62.752 61.300 -0.185 0.000 1.451 192 I CB -0.809 37.028 38.000 -0.271 0.000 1.089 192 I HN 0.627 nan 8.210 nan 0.000 0.441 193 G N -1.634 107.113 108.800 -0.090 0.000 2.744 193 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.211 193 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.211 193 G C 0.675 175.353 174.900 -0.370 0.000 1.143 193 G CA 0.304 45.291 45.100 -0.188 0.000 0.788 193 G HN 0.573 nan 8.290 nan 0.000 0.534 194 H N -0.712 118.315 119.070 -0.072 0.000 2.575 194 H HA 0.286 4.842 4.556 -0.000 0.000 0.256 194 H C -0.261 175.027 175.328 -0.067 0.000 1.162 194 H CA -0.232 55.782 56.048 -0.057 0.000 0.969 194 H CB 0.788 30.527 29.762 -0.038 0.000 1.796 194 H HN 0.030 nan 8.280 nan 0.000 0.607 195 T N 2.346 116.873 114.554 -0.044 0.000 2.758 195 T HA 0.262 4.612 4.350 -0.000 0.000 0.285 195 T C -2.396 172.253 174.700 -0.086 0.000 0.981 195 T CA -1.584 60.474 62.100 -0.071 0.000 0.965 195 T CB 1.599 70.381 68.868 -0.143 0.000 0.927 195 T HN 0.018 nan 8.240 nan 0.000 0.448 196 P HA 0.095 nan 4.420 nan 0.000 0.266 196 P C 0.630 177.901 177.300 -0.049 0.000 1.193 196 P CA -0.110 62.966 63.100 -0.041 0.000 0.770 196 P CB 0.442 32.128 31.700 -0.022 0.000 0.836 197 A N 3.334 126.132 122.820 -0.037 0.000 1.940 197 A HA -0.229 4.091 4.320 -0.000 0.000 0.219 197 A C 1.834 179.415 177.584 -0.006 0.000 1.176 197 A CA 2.041 54.064 52.037 -0.023 0.000 0.631 197 A CB -1.142 17.851 19.000 -0.011 0.000 0.814 197 A HN 0.719 nan 8.150 nan 0.000 0.446 198 D N 0.386 120.783 120.400 -0.004 0.000 2.117 198 D HA -0.076 4.564 4.640 -0.000 0.000 0.197 198 D C 1.905 178.211 176.300 0.008 0.000 0.987 198 D CA 1.493 55.496 54.000 0.006 0.000 0.829 198 D CB -0.637 40.165 40.800 0.004 0.000 0.961 198 D HN 0.378 nan 8.370 nan 0.000 0.460 199 A N 1.127 123.943 122.820 -0.007 0.000 1.930 199 A HA -0.127 4.193 4.320 -0.000 0.000 0.217 199 A C 2.411 179.989 177.584 -0.010 0.000 1.175 199 A CA 1.064 53.095 52.037 -0.010 0.000 0.627 199 A CB -0.523 18.462 19.000 -0.027 0.000 0.815 199 A HN 0.150 nan 8.150 nan 0.000 0.443 200 R N -0.570 119.908 120.500 -0.036 0.000 2.115 200 R HA -0.013 4.327 4.340 -0.000 0.000 0.230 200 R C 1.882 178.270 176.300 0.148 0.000 1.111 200 R CA 1.408 57.491 56.100 -0.029 0.000 0.976 200 R CB -0.468 29.765 30.300 -0.112 0.000 0.870 200 R HN 0.575 nan 8.270 nan 0.000 0.445 201 I N 0.507 121.135 120.570 0.098 0.000 2.252 201 I HA -0.242 3.928 4.170 -0.000 0.000 0.245 201 I C 2.415 178.590 176.117 0.096 0.000 1.102 201 I CA 1.095 62.456 61.300 0.101 0.000 1.385 201 I CB -0.133 37.903 38.000 0.060 0.000 1.064 201 I HN 0.059 nan 8.210 nan 0.000 0.414 202 Q N 0.861 120.706 119.800 0.075 0.000 2.172 202 Q HA -0.057 4.282 4.340 -0.000 0.000 0.200 202 Q C 2.046 178.103 176.000 0.095 0.000 0.964 202 Q CA 1.421 57.265 55.803 0.069 0.000 0.855 202 Q CB -0.153 28.612 28.738 0.046 0.000 0.918 202 Q HN 0.500 nan 8.270 nan 0.000 0.444 203 I N -0.495 120.147 120.570 0.120 0.000 2.226 203 I HA -0.285 3.884 4.170 -0.000 0.000 0.245 203 I C 1.839 178.078 176.117 0.204 0.000 1.100 203 I CA 0.910 62.303 61.300 0.153 0.000 1.374 203 I CB -0.238 37.871 38.000 0.183 0.000 1.057 203 I HN 0.197 nan 8.210 nan 0.000 0.413 204 L N 0.156 121.514 121.223 0.226 0.000 2.083 204 L HA -0.193 4.147 4.340 -0.000 0.000 0.209 204 L C 2.613 179.571 176.870 0.146 0.000 1.083 204 L CA 1.139 56.079 54.840 0.167 0.000 0.752 204 L CB -0.554 41.561 42.059 0.094 0.000 0.899 204 L HN 0.243 nan 8.230 nan 0.000 0.433 205 E N 0.100 120.366 120.200 0.109 0.000 2.107 205 E HA -0.108 4.242 4.350 -0.000 0.000 0.191 205 E C 2.214 178.865 176.600 0.086 0.000 0.982 205 E CA 1.196 57.639 56.400 0.073 0.000 0.809 205 E CB -0.380 29.352 29.700 0.053 0.000 0.756 205 E HN 0.479 nan 8.360 nan 0.000 0.459 206 G N 0.304 109.174 108.800 0.118 0.000 2.422 206 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.218 206 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.218 206 G C 1.419 176.437 174.900 0.196 0.000 1.140 206 G CA 0.411 45.586 45.100 0.125 0.000 0.775 206 G HN 0.352 nan 8.290 nan 0.000 0.545 207 W N 1.369 122.656 121.300 -0.022 0.000 2.409 207 W HA -0.002 4.658 4.660 -0.000 0.000 0.299 207 W C 2.275 178.756 176.519 -0.063 0.000 1.203 207 W CA 0.913 58.229 57.345 -0.048 0.000 1.298 207 W CB 0.165 29.585 29.460 -0.067 0.000 1.127 207 W HN 0.169 nan 8.180 nan 0.000 0.528 208 K N 0.550 120.913 120.400 -0.061 0.000 2.057 208 K HA -0.232 4.088 4.320 -0.000 0.000 0.207 208 K C 2.077 178.577 176.600 -0.168 0.000 1.049 208 K CA 1.516 57.673 56.287 -0.217 0.000 0.931 208 K CB -0.488 31.942 32.500 -0.116 0.000 0.714 208 K HN 0.060 nan 8.250 nan 0.000 0.440 209 K N 1.650 122.013 120.400 -0.061 0.000 2.097 209 K HA -0.162 4.157 4.320 -0.000 0.000 0.205 209 K C 2.258 178.834 176.600 -0.040 0.000 1.050 209 K CA 1.056 57.322 56.287 -0.035 0.000 0.938 209 K CB 0.027 32.532 32.500 0.008 0.000 0.718 209 K HN 0.014 nan 8.250 nan 0.000 0.442 210 R N 0.734 121.216 120.500 -0.031 0.000 2.092 210 R HA -0.065 4.275 4.340 -0.000 0.000 0.231 210 R C 2.154 178.387 176.300 -0.111 0.000 1.119 210 R CA 1.039 57.131 56.100 -0.014 0.000 0.970 210 R CB -0.180 30.182 30.300 0.103 0.000 0.864 210 R HN 0.210 nan 8.270 nan 0.000 0.440 211 L N 0.725 121.773 121.223 -0.291 0.000 2.362 211 L HA -0.085 4.255 4.340 -0.000 0.000 0.219 211 L C 1.931 178.683 176.870 -0.197 0.000 1.134 211 L CA 1.042 55.655 54.840 -0.379 0.000 0.807 211 L CB -0.265 41.396 42.059 -0.664 0.000 0.927 211 L HN 0.279 nan 8.230 nan 0.000 0.447 212 E N 0.329 120.465 120.200 -0.108 0.000 2.153 212 E HA -0.138 4.212 4.350 -0.000 0.000 0.194 212 E C 0.715 177.361 176.600 0.076 0.000 0.988 212 E CA 0.879 57.274 56.400 -0.008 0.000 0.811 212 E CB 0.010 29.708 29.700 -0.004 0.000 0.746 212 E HN 0.504 nan 8.360 nan 0.000 0.466 213 N N 0.220 118.960 118.700 0.067 0.000 2.365 213 N HA 0.071 4.811 4.740 -0.000 0.000 0.257 213 N C 0.907 176.501 175.510 0.141 0.000 1.287 213 N CA -0.004 53.119 53.050 0.120 0.000 0.882 213 N CB 0.772 39.311 38.487 0.086 0.000 1.250 213 N HN 0.065 nan 8.380 nan 0.000 0.507 214 I N 0.373 121.020 120.570 0.128 0.000 2.194 214 I HA -0.184 3.986 4.170 -0.000 0.000 0.246 214 I C 1.937 178.189 176.117 0.225 0.000 1.093 214 I CA 1.463 62.836 61.300 0.123 0.000 1.355 214 I CB -0.051 37.961 38.000 0.020 0.000 1.046 214 I HN 0.360 nan 8.210 nan 0.000 0.413 215 W N 1.102 122.515 121.300 0.189 0.000 2.611 215 W HA -0.159 4.501 4.660 -0.000 0.000 0.251 215 W C 1.270 177.867 176.519 0.130 0.000 1.265 215 W CA 1.162 58.626 57.345 0.199 0.000 1.295 215 W CB -0.075 29.534 29.460 0.249 0.000 1.129 215 W HN 0.281 nan 8.180 nan 0.000 0.630 216 D N 0.158 120.671 120.400 0.187 0.000 2.333 216 D HA -0.033 4.607 4.640 -0.000 0.000 0.208 216 D C 0.239 176.555 176.300 0.027 0.000 0.984 216 D CA 0.562 54.623 54.000 0.100 0.000 0.873 216 D CB -0.042 40.828 40.800 0.117 0.000 0.935 216 D HN 0.241 nan 8.370 nan 0.000 0.521 217 E N 1.042 121.252 120.200 0.017 0.000 2.437 217 E HA 0.025 4.375 4.350 -0.000 0.000 0.263 217 E C 0.316 176.902 176.600 -0.023 0.000 1.030 217 E CA 0.386 56.789 56.400 0.006 0.000 0.934 217 E CB 0.753 30.466 29.700 0.022 0.000 0.943 217 E HN -0.133 nan 8.360 nan 0.000 0.444 218 T N 3.791 118.345 114.554 0.001 0.000 2.817 218 T HA 0.235 4.585 4.350 -0.000 0.000 0.293 218 T C -2.170 172.538 174.700 0.013 0.000 0.964 218 T CA -1.921 60.182 62.100 0.004 0.000 1.085 218 T CB 0.734 69.612 68.868 0.017 0.000 0.921 218 T HN 0.235 nan 8.240 nan 0.000 0.502 219 P HA 0.254 nan 4.420 nan 0.000 0.274 219 P C 0.035 177.358 177.300 0.039 0.000 1.246 219 P CA -0.603 62.526 63.100 0.048 0.000 0.795 219 P CB 0.779 32.526 31.700 0.078 0.000 1.006 220 L N 0.459 121.689 121.223 0.012 0.000 2.479 220 L HA 0.090 4.430 4.340 -0.000 0.000 0.270 220 L C 0.729 177.475 176.870 -0.207 0.000 1.236 220 L CA -0.243 54.523 54.840 -0.125 0.000 0.823 220 L CB -0.324 41.580 42.059 -0.257 0.000 1.098 220 L HN 0.406 nan 8.230 nan 0.000 0.500 221 Y N 1.264 121.339 120.300 -0.373 0.000 2.335 221 Y HA 0.466 5.016 4.550 -0.000 0.000 0.339 221 Y C -0.929 174.704 175.900 -0.445 0.000 0.987 221 Y CA -0.533 57.400 58.100 -0.279 0.000 1.140 221 Y CB 0.631 39.016 38.460 -0.124 0.000 1.173 221 Y HN 0.174 nan 8.280 nan 0.000 0.486 222 F N 3.879 123.380 119.950 -0.749 0.000 2.532 222 F HA 0.690 5.217 4.527 0.000 0.000 0.321 222 F C 0.192 175.560 175.800 -0.719 0.000 1.089 222 F CA -1.169 56.524 58.000 -0.512 0.000 0.926 222 F CB 1.464 40.140 39.000 -0.541 0.000 1.168 222 F HN 0.653 nan 8.300 nan 0.000 0.459 223 A N 3.456 126.245 122.820 -0.051 0.000 2.520 223 A HA 0.420 4.740 4.320 -0.000 0.000 0.245 223 A C -2.443 175.211 177.584 0.117 0.000 1.072 223 A CA -1.020 51.039 52.037 0.038 0.000 0.761 223 A CB -0.737 18.387 19.000 0.206 0.000 1.004 223 A HN 0.440 nan 8.150 nan 0.000 0.499 224 P HA 0.090 nan 4.420 nan 0.000 0.268 224 P C 0.977 178.423 177.300 0.244 0.000 1.205 224 P CA 0.234 63.428 63.100 0.157 0.000 0.771 224 P CB 0.874 32.651 31.700 0.130 0.000 0.858 225 S N 0.516 116.346 115.700 0.216 0.000 2.447 225 S HA -0.147 4.323 4.470 -0.000 0.000 0.233 225 S C 1.627 176.395 174.600 0.280 0.000 1.006 225 S CA 1.201 59.562 58.200 0.269 0.000 0.957 225 S CB -1.281 62.009 63.200 0.151 0.000 0.773 225 S HN 0.507 nan 8.310 nan 0.000 0.507 226 S N 1.544 117.343 115.700 0.165 0.000 2.547 226 S HA 0.153 4.623 4.470 -0.000 0.000 0.235 226 S C 1.405 176.034 174.600 0.048 0.000 0.980 226 S CA 0.420 58.679 58.200 0.098 0.000 0.941 226 S CB -0.772 62.467 63.200 0.066 0.000 0.763 226 S HN 0.589 nan 8.310 nan 0.000 0.532 227 L N -0.474 120.761 121.223 0.020 0.000 2.592 227 L HA 0.413 4.753 4.340 -0.000 0.000 0.227 227 L C -0.326 176.237 176.870 -0.511 0.000 1.127 227 L CA -0.062 54.620 54.840 -0.263 0.000 0.884 227 L CB -0.102 41.709 42.059 -0.413 0.000 1.065 227 L HN 0.241 nan 8.230 nan 0.000 0.457 228 F N -1.483 118.459 119.950 -0.013 0.000 2.579 228 F HA 0.332 4.859 4.527 -0.000 0.000 0.324 228 F C 0.303 176.096 175.800 -0.012 0.000 1.058 228 F CA -1.247 56.753 58.000 -0.001 0.000 0.944 228 F CB 0.878 39.905 39.000 0.044 0.000 1.245 228 F HN -0.239 nan 8.300 nan 0.000 0.477 229 D N 2.689 123.176 120.400 0.146 0.000 2.468 229 D HA 0.218 4.858 4.640 -0.000 0.000 0.218 229 D C 0.240 176.466 176.300 -0.124 0.000 1.155 229 D CA 0.111 54.109 54.000 -0.003 0.000 0.924 229 D CB 0.674 41.446 40.800 -0.047 0.000 1.029 229 D HN 0.392 nan 8.370 nan 0.000 0.515 230 L N 3.132 124.303 121.223 -0.087 0.000 2.858 230 L HA 0.021 4.360 4.340 -0.000 0.000 0.243 230 L C 0.358 176.870 176.870 -0.596 0.000 1.416 230 L CA -0.175 54.552 54.840 -0.189 0.000 1.182 230 L CB -1.313 40.801 42.059 0.092 0.000 1.564 230 L HN 0.212 nan 8.230 nan 0.000 0.436 231 N N -2.501 115.599 118.700 -0.999 0.000 2.284 231 N HA 0.296 5.036 4.740 -0.000 0.000 0.289 231 N C 0.136 175.014 175.510 -1.053 0.000 1.179 231 N CA -0.857 51.712 53.050 -0.802 0.000 0.774 231 N CB 0.692 38.996 38.487 -0.306 0.000 1.548 231 N HN -0.168 nan 8.380 nan 0.000 0.473 232 F N -0.400 119.327 119.950 -0.371 0.000 2.269 232 F HA -0.041 4.486 4.527 -0.000 0.000 0.301 232 F C 2.492 178.240 175.800 -0.086 0.000 1.082 232 F CA 0.913 58.857 58.000 -0.093 0.000 1.360 232 F CB -0.233 38.814 39.000 0.078 0.000 1.041 232 F HN 0.632 nan 8.300 nan 0.000 0.512 233 Q N 0.864 120.689 119.800 0.042 0.000 2.020 233 Q HA -0.097 4.243 4.340 -0.000 0.000 0.202 233 Q C 2.199 178.189 176.000 -0.017 0.000 0.982 233 Q CA 1.997 57.815 55.803 0.024 0.000 0.838 233 Q CB -0.597 28.144 28.738 0.005 0.000 0.899 233 Q HN 0.283 nan 8.270 nan 0.000 0.423 234 A N -0.873 121.887 122.820 -0.098 0.000 2.168 234 A HA 0.263 4.583 4.320 -0.000 0.000 0.215 234 A C 1.543 179.099 177.584 -0.047 0.000 1.152 234 A CA 1.019 53.007 52.037 -0.082 0.000 0.716 234 A CB -0.888 18.039 19.000 -0.121 0.000 0.794 234 A HN 0.750 nan 8.150 nan 0.000 0.465 235 G N -2.076 106.691 108.800 -0.056 0.000 2.160 235 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.251 235 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.251 235 G C 0.359 175.405 174.900 0.243 0.000 1.008 235 G CA -0.014 45.161 45.100 0.125 0.000 0.724 235 G HN 0.971 nan 8.290 nan 0.000 0.514 236 F N -2.517 117.452 119.950 0.031 0.000 3.067 236 F HA -0.212 4.315 4.527 -0.000 0.000 0.279 236 F C 1.202 177.102 175.800 0.167 0.000 0.945 236 F CA 1.004 59.035 58.000 0.052 0.000 0.948 236 F CB -1.753 37.238 39.000 -0.015 0.000 0.898 236 F HN 0.408 nan 8.300 nan 0.000 0.746 237 L N -0.067 121.310 121.223 0.255 0.000 2.399 237 L HA 0.421 4.761 4.340 -0.000 0.000 0.265 237 L C 1.062 178.085 176.870 0.255 0.000 1.089 237 L CA -0.994 54.008 54.840 0.270 0.000 0.802 237 L CB 0.754 42.898 42.059 0.141 0.000 1.180 237 L HN 0.075 nan 8.230 nan 0.000 0.454 238 M N 1.260 120.943 119.600 0.139 0.000 2.252 238 M HA 0.026 4.506 4.480 -0.000 0.000 0.329 238 M C 0.105 176.332 176.300 -0.121 0.000 1.101 238 M CA 0.390 55.558 55.300 -0.221 0.000 1.117 238 M CB 0.246 32.663 32.600 -0.304 0.000 1.563 238 M HN 0.435 nan 8.290 nan 0.000 0.445 239 K N 2.305 122.604 120.400 -0.167 0.000 2.382 239 K HA -0.011 4.309 4.320 -0.000 0.000 0.275 239 K C 0.711 177.263 176.600 -0.081 0.000 1.009 239 K CA -0.121 56.111 56.287 -0.092 0.000 0.970 239 K CB 0.677 33.122 32.500 -0.091 0.000 0.934 239 K HN 0.410 nan 8.250 nan 0.000 0.479 240 K N 2.265 122.635 120.400 -0.049 0.000 2.059 240 K HA -0.247 4.073 4.320 -0.000 0.000 0.212 240 K C 1.570 178.143 176.600 -0.044 0.000 1.050 240 K CA 2.032 58.296 56.287 -0.039 0.000 0.927 240 K CB -0.053 32.432 32.500 -0.025 0.000 0.714 240 K HN 0.516 nan 8.250 nan 0.000 0.447 241 E N 0.136 120.310 120.200 -0.043 0.000 2.085 241 E HA -0.157 4.192 4.350 -0.000 0.000 0.194 241 E C 1.980 178.549 176.600 -0.052 0.000 0.994 241 E CA 1.289 57.665 56.400 -0.040 0.000 0.801 241 E CB -0.520 29.160 29.700 -0.034 0.000 0.743 241 E HN 0.010 nan 8.360 nan 0.000 0.453 242 V N 1.345 121.213 119.914 -0.078 0.000 2.287 242 V HA -0.328 3.792 4.120 -0.000 0.000 0.248 242 V C 2.349 178.386 176.094 -0.095 0.000 1.053 242 V CA 2.127 64.365 62.300 -0.103 0.000 1.027 242 V CB -0.694 31.021 31.823 -0.180 0.000 0.646 242 V HN 0.283 nan 8.190 nan 0.000 0.447 243 Q N -0.346 119.399 119.800 -0.092 0.000 2.030 243 Q HA -0.251 4.089 4.340 -0.000 0.000 0.204 243 Q C 2.159 178.133 176.000 -0.044 0.000 0.986 243 Q CA 1.919 57.682 55.803 -0.068 0.000 0.843 243 Q CB -0.370 28.337 28.738 -0.052 0.000 0.904 243 Q HN 0.645 nan 8.270 nan 0.000 0.420 244 D N 0.594 120.972 120.400 -0.037 0.000 2.123 244 D HA -0.159 4.481 4.640 -0.000 0.000 0.196 244 D C 1.682 177.967 176.300 -0.024 0.000 0.992 244 D CA 1.126 55.111 54.000 -0.026 0.000 0.833 244 D CB -0.097 40.689 40.800 -0.022 0.000 0.954 244 D HN 0.353 nan 8.370 nan 0.000 0.455 245 E N 0.300 120.483 120.200 -0.028 0.000 2.106 245 E HA -0.164 4.186 4.350 -0.000 0.000 0.192 245 E C 1.829 178.417 176.600 -0.019 0.000 0.984 245 E CA 0.590 56.976 56.400 -0.022 0.000 0.806 245 E CB 0.079 29.765 29.700 -0.024 0.000 0.750 245 E HN 0.081 nan 8.360 nan 0.000 0.458 246 E N 1.148 121.332 120.200 -0.026 0.000 2.268 246 E HA -0.113 4.236 4.350 -0.000 0.000 0.195 246 E C 1.440 178.033 176.600 -0.012 0.000 0.995 246 E CA 0.829 57.219 56.400 -0.017 0.000 0.836 246 E CB 0.105 29.787 29.700 -0.030 0.000 0.763 246 E HN 0.087 nan 8.360 nan 0.000 0.491 247 K N 0.157 120.547 120.400 -0.016 0.000 2.360 247 K HA -0.050 4.270 4.320 -0.000 0.000 0.201 247 K C 0.721 177.311 176.600 -0.017 0.000 1.046 247 K CA 0.814 57.092 56.287 -0.015 0.000 0.945 247 K CB 0.010 32.501 32.500 -0.015 0.000 0.750 247 K HN 0.126 nan 8.250 nan 0.000 0.464 248 N N 0.812 119.503 118.700 -0.015 0.000 2.270 248 N HA 0.005 4.745 4.740 -0.000 0.000 0.198 248 N C -0.243 175.257 175.510 -0.016 0.000 1.117 248 N CA 0.321 53.361 53.050 -0.016 0.000 0.845 248 N CB 0.487 38.967 38.487 -0.012 0.000 0.980 248 N HN -0.021 nan 8.380 nan 0.000 0.486 249 K N 1.109 121.503 120.400 -0.010 0.000 2.183 249 K HA 0.147 4.467 4.320 -0.000 0.000 0.274 249 K C 1.066 177.645 176.600 -0.035 0.000 1.009 249 K CA -0.257 56.031 56.287 0.001 0.000 0.888 249 K CB 2.397 34.915 32.500 0.031 0.000 1.078 249 K HN -0.032 nan 8.250 nan 0.000 0.459 250 K N 1.860 122.213 120.400 -0.079 0.000 2.097 250 K HA -0.017 4.303 4.320 -0.000 0.000 0.205 250 K C -0.173 176.186 176.600 -0.402 0.000 1.050 250 K CA 1.262 57.385 56.287 -0.272 0.000 0.938 250 K CB 0.182 32.453 32.500 -0.382 0.000 0.718 250 K HN 0.306 nan 8.250 nan 0.000 0.442 251 F N 0.009 119.961 119.950 0.002 0.000 2.470 251 F HA 0.417 4.944 4.527 -0.000 0.000 0.329 251 F C 1.033 176.848 175.800 0.026 0.000 1.072 251 F CA -0.819 57.188 58.000 0.012 0.000 0.989 251 F CB 1.282 40.282 39.000 0.001 0.000 1.193 251 F HN -0.038 nan 8.300 nan 0.000 0.481 252 G N 1.062 110.024 108.800 0.270 0.000 2.599 252 G HA2 0.335 4.295 3.960 -0.000 0.000 0.264 252 G HA3 0.335 4.295 3.960 -0.000 0.000 0.264 252 G C 0.717 175.736 174.900 0.198 0.000 1.200 252 G CA -0.547 44.667 45.100 0.189 0.000 0.896 252 G HN 0.724 nan 8.290 nan 0.000 0.536 253 L N 0.002 121.345 121.223 0.200 0.000 2.072 253 L HA 0.115 4.455 4.340 -0.000 0.000 0.205 253 L C 1.611 178.673 176.870 0.319 0.000 1.079 253 L CA 1.435 56.441 54.840 0.276 0.000 0.752 253 L CB -0.468 41.772 42.059 0.303 0.000 0.906 253 L HN 0.697 nan 8.230 nan 0.000 0.436 254 S N -3.783 112.058 115.700 0.234 0.000 2.755 254 S HA 0.257 4.727 4.470 -0.000 0.000 0.286 254 S C 0.445 175.008 174.600 -0.060 0.000 1.207 254 S CA -0.515 57.772 58.200 0.145 0.000 0.892 254 S CB 1.297 64.657 63.200 0.268 0.000 1.240 254 S HN -0.259 nan 8.310 nan 0.000 0.525 255 V N 1.412 121.177 119.914 -0.249 0.000 2.261 255 V HA 0.027 4.147 4.120 -0.000 0.000 0.246 255 V C 2.716 178.338 176.094 -0.787 0.000 1.047 255 V CA 2.620 64.662 62.300 -0.430 0.000 1.015 255 V CB -1.512 30.092 31.823 -0.365 0.000 0.642 255 V HN 1.040 nan 8.190 nan 0.000 0.446 256 G N -1.373 106.296 108.800 -1.884 0.000 2.421 256 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.217 256 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.217 256 G C 0.778 175.240 174.900 -0.730 0.000 1.143 256 G CA 0.306 44.502 45.100 -1.506 0.000 0.784 256 G HN 0.676 nan 8.290 nan 0.000 0.541 257 H N -0.615 118.298 119.070 -0.261 0.000 2.452 257 H HA 0.265 4.821 4.556 -0.000 0.000 0.240 257 H C 1.192 176.460 175.328 -0.100 0.000 1.498 257 H CA -0.351 55.636 56.048 -0.102 0.000 1.142 257 H CB 0.102 29.930 29.762 0.109 0.000 1.599 257 H HN 0.628 nan 8.280 nan 0.000 0.527 258 H N -0.660 118.406 119.070 -0.008 0.000 2.547 258 H HA 0.031 4.587 4.556 0.000 0.000 0.272 258 H C 1.165 176.521 175.328 0.046 0.000 0.989 258 H CA 0.365 56.419 56.048 0.010 0.000 1.214 258 H CB -0.017 29.717 29.762 -0.047 0.000 1.389 258 H HN 0.343 nan 8.280 nan 0.000 0.577 259 L N -0.184 120.880 121.223 -0.265 0.000 4.312 259 L HA -0.317 4.023 4.340 -0.000 0.000 0.427 259 L C 1.541 178.430 176.870 0.032 0.000 1.149 259 L CA 0.848 55.629 54.840 -0.098 0.000 0.978 259 L CB -1.710 40.350 42.059 0.001 0.000 1.963 259 L HN 0.885 nan 8.230 nan 0.000 0.970 260 G N -1.415 107.532 108.800 0.245 0.000 2.176 260 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.253 260 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.253 260 G C 0.362 175.352 174.900 0.150 0.000 0.979 260 G CA 0.705 45.948 45.100 0.239 0.000 0.641 260 G HN 0.463 nan 8.290 nan 0.000 0.530 261 K N 0.007 120.499 120.400 0.153 0.000 2.502 261 K HA 0.682 5.002 4.320 -0.000 0.000 0.256 261 K C 0.299 176.952 176.600 0.089 0.000 1.053 261 K CA -0.491 55.839 56.287 0.070 0.000 1.002 261 K CB 0.672 33.193 32.500 0.035 0.000 1.384 261 K HN 0.073 nan 8.250 nan 0.000 0.537 262 S N 0.917 116.649 115.700 0.053 0.000 2.531 262 S HA 0.179 4.649 4.470 -0.000 0.000 0.279 262 S C 0.241 175.022 174.600 0.302 0.000 1.305 262 S CA -0.459 57.827 58.200 0.143 0.000 1.058 262 S CB -0.044 63.225 63.200 0.115 0.000 0.899 262 S HN 0.254 nan 8.310 nan 0.000 0.493 263 I N 5.806 126.497 120.570 0.203 0.000 2.471 263 I HA 0.178 4.347 4.170 -0.000 0.000 0.286 263 I C -1.718 174.472 176.117 0.121 0.000 1.079 263 I CA -2.038 59.353 61.300 0.153 0.000 1.398 263 I CB 0.485 38.517 38.000 0.053 0.000 1.403 263 I HN 0.369 nan 8.210 nan 0.000 0.530 264 P HA -0.004 nan 4.420 nan 0.000 0.265 264 P C -0.382 176.823 177.300 -0.158 0.000 1.193 264 P CA -0.172 62.767 63.100 -0.269 0.000 0.765 264 P CB 0.108 31.653 31.700 -0.258 0.000 0.823 265 T N 2.826 117.259 114.554 -0.202 0.000 2.905 265 T HA -0.067 4.283 4.350 -0.000 0.000 0.299 265 T C 0.553 175.217 174.700 -0.061 0.000 1.024 265 T CA 0.341 62.384 62.100 -0.094 0.000 1.151 265 T CB -0.549 68.264 68.868 -0.091 0.000 0.987 265 T HN 0.507 nan 8.240 nan 0.000 0.535 266 D N 1.584 121.976 120.400 -0.014 0.000 2.692 266 D HA -0.190 4.450 4.640 -0.000 0.000 0.233 266 D C 1.137 177.436 176.300 -0.002 0.000 1.172 266 D CA 0.541 54.546 54.000 0.008 0.000 0.636 266 D CB -0.957 39.848 40.800 0.008 0.000 1.028 266 D HN 0.754 nan 8.370 nan 0.000 0.419 267 N N 0.217 118.917 118.700 0.001 0.000 2.205 267 N HA -0.200 4.540 4.740 -0.000 0.000 0.186 267 N C 1.276 176.782 175.510 -0.007 0.000 1.015 267 N CA 1.436 54.487 53.050 0.001 0.000 0.862 267 N CB 0.204 38.709 38.487 0.031 0.000 0.986 267 N HN 0.199 nan 8.380 nan 0.000 0.429 268 Q N -0.842 118.985 119.800 0.045 0.000 2.282 268 Q HA 0.260 4.600 4.340 -0.000 0.000 0.206 268 Q C 1.069 177.098 176.000 0.048 0.000 0.878 268 Q CA 0.071 55.911 55.803 0.061 0.000 0.944 268 Q CB 0.905 29.750 28.738 0.178 0.000 1.100 268 Q HN 0.560 nan 8.270 nan 0.000 0.509 269 I N -0.766 119.824 120.570 0.034 0.000 3.971 269 I HA 0.072 4.242 4.170 -0.000 0.000 0.303 269 I C 0.207 176.334 176.117 0.018 0.000 1.233 269 I CA 0.339 61.658 61.300 0.031 0.000 1.346 269 I CB 0.599 38.628 38.000 0.049 0.000 1.273 269 I HN -0.206 nan 8.210 nan 0.000 0.448 270 K N 1.833 122.236 120.400 0.006 0.000 2.316 270 K HA 0.667 4.987 4.320 -0.000 0.000 0.251 270 K C -0.623 175.969 176.600 -0.014 0.000 0.934 270 K CA -0.437 55.850 56.287 -0.001 0.000 0.802 270 K CB 2.443 34.940 32.500 -0.004 0.000 1.171 270 K HN -0.025 nan 8.250 nan 0.000 0.426 271 A N 1.966 124.782 122.820 -0.006 0.000 2.259 271 A HA 0.662 4.982 4.320 -0.000 0.000 0.278 271 A C -0.579 176.996 177.584 -0.014 0.000 1.107 271 A CA -0.202 51.832 52.037 -0.005 0.000 0.828 271 A CB 0.125 19.131 19.000 0.010 0.000 1.111 271 A HN 0.778 nan 8.150 nan 0.000 0.498 272 R N -0.793 119.703 120.500 -0.007 0.000 1.833 272 R HA -0.059 4.281 4.340 -0.000 0.000 0.390 272 R C -1.275 174.965 176.300 -0.100 0.000 1.105 272 R CA 0.388 56.466 56.100 -0.036 0.000 0.669 272 R CB -1.394 28.883 30.300 -0.039 0.000 2.357 272 R HN 0.830 nan 8.270 nan 0.000 0.484 273 K N 0.000 120.298 120.400 -0.170 0.000 2.780 273 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 273 K CA 0.000 56.023 56.287 -0.440 0.000 0.838 273 K CB 0.000 32.197 32.500 -0.505 0.000 1.064 273 K HN 0.000 nan 8.250 nan 0.000 0.543