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 1h69_1_A 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 0.000 176.871 177.584 -1.189 0.000 1.274 1 A CA 0.000 51.820 52.037 -0.361 0.000 0.836 1 A CB 0.000 18.791 19.000 -0.349 0.000 0.831 2 G N -0.906 106.879 108.800 -1.691 0.000 2.617 2 G HA2 0.560 4.345 3.960 -0.292 0.000 0.306 2 G HA3 0.560 4.345 3.960 -0.292 0.000 0.306 2 G C -0.442 173.431 174.900 -1.711 0.000 1.360 2 G CA -0.289 43.733 45.100 -1.796 0.000 0.983 2 G HN 0.455 nan 8.290 nan 0.000 0.496 3 R N 0.325 120.193 120.500 -1.053 0.000 2.507 3 R HA 0.191 4.356 4.340 -0.292 0.000 0.230 3 R C 0.413 176.593 176.300 -0.200 0.000 0.897 3 R CA 0.036 55.693 56.100 -0.738 0.000 1.006 3 R CB 0.873 30.915 30.300 -0.430 0.000 1.341 3 R HN 0.435 nan 8.270 nan 0.000 0.604 4 R N 0.760 121.241 120.500 -0.032 0.000 2.387 4 R HA 0.674 4.839 4.340 -0.292 0.000 0.314 4 R C -0.869 175.632 176.300 0.334 0.000 0.958 4 R CA -0.374 55.828 56.100 0.170 0.000 0.846 4 R CB 2.223 32.558 30.300 0.058 0.000 1.147 4 R HN -0.028 nan 8.270 nan 0.000 0.447 5 A N 3.093 126.056 122.820 0.238 0.000 2.435 5 A HA 0.634 4.779 4.320 -0.292 0.000 0.304 5 A C -1.582 175.998 177.584 -0.006 0.000 1.064 5 A CA -0.676 51.402 52.037 0.069 0.000 0.727 5 A CB 1.677 20.571 19.000 -0.177 0.000 1.284 5 A HN 0.523 nan 8.150 nan 0.000 0.415 6 L N 2.338 123.532 121.223 -0.049 0.000 2.356 6 L HA 0.761 4.926 4.340 -0.292 0.000 0.277 6 L C -1.371 175.385 176.870 -0.190 0.000 0.996 6 L CA -0.273 54.517 54.840 -0.082 0.000 0.822 6 L CB 1.194 43.234 42.059 -0.031 0.000 1.256 6 L HN 0.570 nan 8.230 nan 0.000 0.413 7 I N 5.875 126.327 120.570 -0.196 0.000 2.382 7 I HA 0.406 4.401 4.170 -0.292 0.000 0.286 7 I C -0.759 175.193 176.117 -0.274 0.000 1.002 7 I CA -0.889 60.269 61.300 -0.237 0.000 1.135 7 I CB 1.844 39.740 38.000 -0.173 0.000 1.288 7 I HN 0.259 nan 8.210 nan 0.000 0.448 8 V N 7.153 126.829 119.914 -0.396 0.000 2.333 8 V HA 0.323 4.268 4.120 -0.292 0.000 0.274 8 V C -0.198 175.768 176.094 -0.213 0.000 1.028 8 V CA -0.553 61.487 62.300 -0.433 0.000 0.851 8 V CB 1.486 32.868 31.823 -0.736 0.000 1.000 8 V HN 0.437 nan 8.190 nan 0.000 0.456 9 L N 5.073 126.207 121.223 -0.147 0.000 2.317 9 L HA 0.879 5.044 4.340 -0.292 0.000 0.281 9 L C 0.292 177.186 176.870 0.040 0.000 1.024 9 L CA -0.092 54.745 54.840 -0.005 0.000 0.810 9 L CB 1.639 43.711 42.059 0.022 0.000 1.240 9 L HN 0.646 nan 8.230 nan 0.000 0.427 10 A N 4.539 127.450 122.820 0.152 0.000 3.105 10 A HA 0.532 4.677 4.320 -0.292 0.000 0.336 10 A C -1.030 176.760 177.584 0.343 0.000 1.042 10 A CA -0.323 51.834 52.037 0.200 0.000 0.851 10 A CB -0.506 18.537 19.000 0.071 0.000 1.068 10 A HN 0.761 nan 8.150 nan 0.000 0.477 11 H N 0.591 119.832 119.070 0.284 0.000 3.026 11 H HA 0.285 4.664 4.556 -0.295 0.000 0.352 11 H C 0.781 175.999 175.328 -0.184 0.000 1.090 11 H CA 0.240 56.329 56.048 0.069 0.000 1.268 11 H CB 2.428 32.224 29.762 0.057 0.000 1.816 11 H HN 0.430 nan 8.280 nan 0.000 0.518 12 S N 2.549 117.896 115.700 -0.588 0.000 2.436 12 S HA 0.025 4.320 4.470 -0.292 0.000 0.228 12 S C 0.237 174.747 174.600 -0.150 0.000 1.014 12 S CA 0.205 57.973 58.200 -0.720 0.000 0.950 12 S CB 0.296 62.823 63.200 -1.122 0.000 0.784 12 S HN 0.459 nan 8.310 nan 0.000 0.504 13 E N 2.139 122.398 120.200 0.098 0.000 2.174 13 E HA 0.242 4.416 4.350 -0.292 0.000 0.282 13 E C 0.566 177.044 176.600 -0.204 0.000 0.992 13 E CA -0.383 55.982 56.400 -0.058 0.000 0.803 13 E CB 1.260 30.954 29.700 -0.010 0.000 1.090 13 E HN 0.663 nan 8.360 nan 0.000 0.396 14 R N 0.468 120.756 120.500 -0.353 0.000 2.320 14 R HA 0.028 4.193 4.340 -0.292 0.000 0.211 14 R C 0.743 176.764 176.300 -0.466 0.000 0.931 14 R CA 0.707 56.323 56.100 -0.806 0.000 1.071 14 R CB -0.278 29.335 30.300 -1.146 0.000 1.025 14 R HN 0.342 nan 8.270 nan 0.000 0.495 15 T N -2.705 111.712 114.554 -0.229 0.000 3.069 15 T HA 0.103 4.277 4.350 -0.292 0.000 0.252 15 T C 0.811 175.468 174.700 -0.072 0.000 1.053 15 T CA -0.052 61.982 62.100 -0.110 0.000 0.964 15 T CB 0.187 69.008 68.868 -0.079 0.000 1.005 15 T HN 0.269 nan 8.240 nan 0.000 0.532 16 S N 0.421 116.030 115.700 -0.152 0.000 2.614 16 S HA 0.421 4.716 4.470 -0.292 0.000 0.265 16 S C 0.670 175.230 174.600 -0.067 0.000 1.303 16 S CA -0.812 57.271 58.200 -0.194 0.000 1.000 16 S CB 0.399 63.160 63.200 -0.732 0.000 0.935 16 S HN 0.127 nan 8.310 nan 0.000 0.551 17 F N 1.527 121.392 119.950 -0.142 0.000 2.293 17 F HA -0.008 4.342 4.527 -0.295 0.000 0.300 17 F C 2.155 177.891 175.800 -0.107 0.000 1.086 17 F CA 1.323 59.268 58.000 -0.092 0.000 1.375 17 F CB -0.523 38.428 39.000 -0.081 0.000 1.045 17 F HN 0.639 nan 8.300 nan 0.000 0.516 18 N N -0.623 118.007 118.700 -0.116 0.000 2.120 18 N HA -0.267 4.298 4.740 -0.292 0.000 0.188 18 N C 1.875 177.285 175.510 -0.167 0.000 1.024 18 N CA 1.544 54.511 53.050 -0.139 0.000 0.852 18 N CB -0.651 37.828 38.487 -0.014 0.000 1.003 18 N HN 0.391 nan 8.380 nan 0.000 0.424 19 Y N 1.691 121.832 120.300 -0.264 0.000 2.224 19 Y HA -0.109 4.266 4.550 -0.292 0.000 0.289 19 Y C 2.321 178.101 175.900 -0.200 0.000 1.146 19 Y CA 1.382 59.369 58.100 -0.189 0.000 1.182 19 Y CB -0.353 38.002 38.460 -0.173 0.000 0.983 19 Y HN 0.055 nan 8.280 nan 0.000 0.524 20 A N -0.155 122.532 122.820 -0.221 0.000 1.930 20 A HA -0.170 3.975 4.320 -0.292 0.000 0.217 20 A C 2.197 179.538 177.584 -0.406 0.000 1.175 20 A CA 1.763 53.611 52.037 -0.316 0.000 0.627 20 A CB -0.592 18.181 19.000 -0.378 0.000 0.815 20 A HN 0.449 nan 8.150 nan 0.000 0.443 21 M N -0.419 118.882 119.600 -0.499 0.000 2.175 21 M HA -0.088 4.217 4.480 -0.292 0.000 0.264 21 M C 2.138 178.373 176.300 -0.109 0.000 1.063 21 M CA 1.454 56.564 55.300 -0.315 0.000 1.119 21 M CB -0.827 31.533 32.600 -0.400 0.000 1.377 21 M HN 0.445 nan 8.290 nan 0.000 0.415 22 K N 0.670 120.938 120.400 -0.220 0.000 2.057 22 K HA -0.161 3.984 4.320 -0.292 0.000 0.206 22 K C 1.661 178.103 176.600 -0.264 0.000 1.050 22 K CA 1.268 57.428 56.287 -0.213 0.000 0.935 22 K CB -0.025 32.295 32.500 -0.299 0.000 0.715 22 K HN 0.220 nan 8.250 nan 0.000 0.439 23 E N 0.530 120.504 120.200 -0.378 0.000 2.077 23 E HA -0.133 4.041 4.350 -0.292 0.000 0.193 23 E C 1.965 178.443 176.600 -0.202 0.000 0.989 23 E CA 1.139 57.352 56.400 -0.313 0.000 0.800 23 E CB -0.269 29.233 29.700 -0.331 0.000 0.746 23 E HN 0.394 nan 8.360 nan 0.000 0.452 24 A N 1.558 124.276 122.820 -0.169 0.000 1.883 24 A HA -0.140 4.005 4.320 -0.292 0.000 0.217 24 A C 2.449 179.908 177.584 -0.209 0.000 1.186 24 A CA 2.329 54.285 52.037 -0.136 0.000 0.624 24 A CB -0.701 18.266 19.000 -0.055 0.000 0.822 24 A HN 0.278 nan 8.150 nan 0.000 0.444 25 A N -0.174 122.511 122.820 -0.226 0.000 1.883 25 A HA 0.116 4.261 4.320 -0.292 0.000 0.217 25 A C 2.532 179.923 177.584 -0.323 0.000 1.186 25 A CA 2.329 54.134 52.037 -0.387 0.000 0.624 25 A CB -1.105 17.757 19.000 -0.230 0.000 0.822 25 A HN 1.131 nan 8.150 nan 0.000 0.444 26 A N -0.243 122.437 122.820 -0.234 0.000 1.902 26 A HA 0.145 4.290 4.320 -0.292 0.000 0.217 26 A C 2.510 179.992 177.584 -0.170 0.000 1.181 26 A CA 2.218 54.138 52.037 -0.196 0.000 0.623 26 A CB -1.024 17.878 19.000 -0.163 0.000 0.818 26 A HN 1.047 nan 8.150 nan 0.000 0.443 27 A N -0.069 122.655 122.820 -0.161 0.000 1.845 27 A HA 0.163 4.308 4.320 -0.292 0.000 0.215 27 A C 2.568 180.072 177.584 -0.133 0.000 1.195 27 A CA 2.273 54.236 52.037 -0.124 0.000 0.616 27 A CB -1.252 17.683 19.000 -0.109 0.000 0.832 27 A HN 1.119 nan 8.150 nan 0.000 0.443 28 A N -0.596 122.111 122.820 -0.187 0.000 1.892 28 A HA -0.095 4.049 4.320 -0.292 0.000 0.218 28 A C 2.068 179.546 177.584 -0.176 0.000 1.188 28 A CA 1.944 53.866 52.037 -0.192 0.000 0.631 28 A CB -0.699 18.130 19.000 -0.286 0.000 0.822 28 A HN 0.410 nan 8.150 nan 0.000 0.447 29 L N -0.259 120.800 121.223 -0.273 0.000 2.017 29 L HA -0.177 3.987 4.340 -0.292 0.000 0.208 29 L C 2.445 179.317 176.870 0.005 0.000 1.073 29 L CA 2.293 56.950 54.840 -0.305 0.000 0.745 29 L CB -0.668 41.047 42.059 -0.573 0.000 0.894 29 L HN 0.348 nan 8.230 nan 0.000 0.432 30 K N -0.432 119.954 120.400 -0.024 0.000 2.063 30 K HA -0.196 3.949 4.320 -0.292 0.000 0.208 30 K C 2.084 178.708 176.600 0.040 0.000 1.048 30 K CA 1.371 57.678 56.287 0.032 0.000 0.928 30 K CB -0.215 32.278 32.500 -0.011 0.000 0.713 30 K HN 0.249 nan 8.250 nan 0.000 0.442 31 K N 0.750 121.155 120.400 0.008 0.000 2.103 31 K HA -0.100 4.045 4.320 -0.292 0.000 0.207 31 K C 1.423 178.045 176.600 0.037 0.000 1.048 31 K CA 1.006 57.298 56.287 0.008 0.000 0.930 31 K CB 0.085 32.575 32.500 -0.016 0.000 0.716 31 K HN -0.027 nan 8.250 nan 0.000 0.444 32 K N -0.288 120.165 120.400 0.088 0.000 2.522 32 K HA 0.063 4.207 4.320 -0.292 0.000 0.194 32 K C 0.913 177.578 176.600 0.109 0.000 1.026 32 K CA 0.670 57.030 56.287 0.122 0.000 1.119 32 K CB 0.685 33.309 32.500 0.207 0.000 0.856 32 K HN 0.442 nan 8.250 nan 0.000 0.513 33 G N 0.516 109.371 108.800 0.091 0.000 2.175 33 G HA2 -0.214 3.570 3.960 -0.292 0.000 0.244 33 G HA3 -0.214 3.570 3.960 -0.292 0.000 0.244 33 G C -0.252 174.658 174.900 0.016 0.000 0.982 33 G CA -0.262 44.846 45.100 0.014 0.000 0.641 33 G HN 0.205 nan 8.290 nan 0.000 0.527 34 W N 1.732 122.977 121.300 -0.090 0.000 2.129 34 W HA 0.551 5.037 4.660 -0.289 0.000 0.349 34 W C 0.921 177.390 176.519 -0.084 0.000 1.279 34 W CA 0.040 57.324 57.345 -0.102 0.000 1.306 34 W CB 0.460 29.853 29.460 -0.111 0.000 1.140 34 W HN 0.393 nan 8.180 nan 0.000 0.613 35 E N 0.062 120.381 120.200 0.199 0.000 2.151 35 E HA 0.547 4.722 4.350 -0.292 0.000 0.275 35 E C -1.477 175.184 176.600 0.102 0.000 0.936 35 E CA -0.803 55.656 56.400 0.098 0.000 0.777 35 E CB 1.502 31.229 29.700 0.044 0.000 1.108 35 E HN 0.145 nan 8.360 nan 0.000 0.401 36 V N 3.991 123.930 119.914 0.041 0.000 2.384 36 V HA 0.278 4.223 4.120 -0.292 0.000 0.287 36 V C -0.126 175.959 176.094 -0.015 0.000 1.020 36 V CA -0.783 61.513 62.300 -0.007 0.000 0.850 36 V CB 1.368 33.152 31.823 -0.065 0.000 0.987 36 V HN 0.617 nan 8.190 nan 0.000 0.436 37 V N 4.545 124.450 119.914 -0.015 0.000 2.732 37 V HA 0.562 4.507 4.120 -0.292 0.000 0.310 37 V C -0.111 175.959 176.094 -0.040 0.000 1.053 37 V CA -0.611 61.683 62.300 -0.010 0.000 0.957 37 V CB 2.176 34.009 31.823 0.017 0.000 1.018 37 V HN 0.941 nan 8.190 nan 0.000 0.452 38 E N 0.836 121.015 120.200 -0.034 0.000 2.336 38 E HA 0.640 4.815 4.350 -0.292 0.000 0.267 38 E C -1.269 175.303 176.600 -0.048 0.000 0.906 38 E CA -0.596 55.768 56.400 -0.061 0.000 0.781 38 E CB 2.226 31.893 29.700 -0.055 0.000 1.261 38 E HN 0.526 nan 8.360 nan 0.000 0.436 39 S N 1.567 117.205 115.700 -0.104 0.000 2.279 39 S HA 0.082 4.377 4.470 -0.292 0.000 0.176 39 S C -1.375 173.132 174.600 -0.155 0.000 1.554 39 S CA -0.625 57.502 58.200 -0.121 0.000 1.242 39 S CB 0.354 63.427 63.200 -0.212 0.000 1.163 39 S HN 0.433 nan 8.310 nan 0.000 0.449 40 D N 3.605 123.978 120.400 -0.045 0.000 2.453 40 D HA 0.174 4.639 4.640 -0.292 0.000 0.223 40 D C 1.350 177.669 176.300 0.030 0.000 1.183 40 D CA -0.322 53.688 54.000 0.017 0.000 0.933 40 D CB 0.334 41.191 40.800 0.096 0.000 1.038 40 D HN 0.404 nan 8.370 nan 0.000 0.513 41 L N 3.106 124.299 121.223 -0.049 0.000 2.013 41 L HA -0.262 3.903 4.340 -0.292 0.000 0.212 41 L C 1.744 178.644 176.870 0.051 0.000 1.073 41 L CA 1.220 56.030 54.840 -0.050 0.000 0.753 41 L CB -0.598 41.334 42.059 -0.211 0.000 0.890 41 L HN 0.452 nan 8.230 nan 0.000 0.432 42 Y N -0.014 120.328 120.300 0.071 0.000 2.200 42 Y HA -0.166 4.207 4.550 -0.294 0.000 0.290 42 Y C 2.700 178.646 175.900 0.077 0.000 1.137 42 Y CA 1.251 59.400 58.100 0.081 0.000 1.163 42 Y CB -0.515 37.988 38.460 0.071 0.000 0.988 42 Y HN 0.107 nan 8.280 nan 0.000 0.518 43 A N -0.291 122.670 122.820 0.234 0.000 1.940 43 A HA -0.225 3.920 4.320 -0.292 0.000 0.219 43 A C 2.117 179.778 177.584 0.128 0.000 1.176 43 A CA 1.894 54.023 52.037 0.153 0.000 0.631 43 A CB -0.730 18.349 19.000 0.131 0.000 0.814 43 A HN 0.486 nan 8.150 nan 0.000 0.446 44 M N -1.136 118.545 119.600 0.134 0.000 2.595 44 M HA 0.028 4.333 4.480 -0.292 0.000 0.248 44 M C 0.669 177.053 176.300 0.141 0.000 1.119 44 M CA 0.314 55.698 55.300 0.139 0.000 1.079 44 M CB -0.001 32.703 32.600 0.173 0.000 1.472 44 M HN 0.547 nan 8.290 nan 0.000 0.501 45 N N 1.113 119.890 118.700 0.129 0.000 2.740 45 N HA -0.224 4.341 4.740 -0.292 0.000 0.248 45 N C -0.695 174.865 175.510 0.082 0.000 1.062 45 N CA 0.235 53.337 53.050 0.087 0.000 0.704 45 N CB -1.164 37.362 38.487 0.065 0.000 0.968 45 N HN 0.298 nan 8.380 nan 0.000 0.547 46 F N 2.029 121.966 119.950 -0.022 0.000 2.607 46 F HA 0.056 4.416 4.527 -0.278 0.000 0.374 46 F C 1.163 176.952 175.800 -0.019 0.000 1.104 46 F CA 0.219 58.221 58.000 0.003 0.000 1.296 46 F CB 0.264 39.280 39.000 0.026 0.000 1.085 46 F HN 0.212 nan 8.300 nan 0.000 0.584 47 N N 7.867 126.004 118.700 -0.938 0.000 2.415 47 N HA 0.207 4.772 4.740 -0.292 0.000 0.246 47 N C -2.062 172.966 175.510 -0.803 0.000 1.078 47 N CA -1.588 51.070 53.050 -0.652 0.000 0.942 47 N CB 0.977 39.184 38.487 -0.466 0.000 1.140 47 N HN 0.372 nan 8.380 nan 0.000 0.501 48 P HA 0.146 nan 4.420 nan 0.000 0.261 48 P C -0.259 177.021 177.300 -0.034 0.000 1.268 48 P CA 0.086 63.180 63.100 -0.010 0.000 0.833 48 P CB 0.362 32.121 31.700 0.099 0.000 1.231 49 I N 2.940 123.452 120.570 -0.097 0.000 2.304 49 I HA 0.212 4.206 4.170 -0.292 0.000 0.291 49 I C 1.232 177.301 176.117 -0.080 0.000 1.018 49 I CA -1.828 59.428 61.300 -0.074 0.000 1.260 49 I CB 0.607 38.568 38.000 -0.066 0.000 1.390 49 I HN -0.082 nan 8.210 nan 0.000 0.475 50 I N 4.565 125.066 120.570 -0.115 0.000 2.692 50 I HA 0.508 4.503 4.170 -0.292 0.000 0.284 50 I C 0.426 176.510 176.117 -0.056 0.000 1.159 50 I CA 0.322 61.515 61.300 -0.180 0.000 1.423 50 I CB 0.956 38.571 38.000 -0.641 0.000 1.380 50 I HN 0.718 nan 8.210 nan 0.000 0.580 51 S N 3.987 119.764 115.700 0.129 0.000 2.636 51 S HA 0.387 4.681 4.470 -0.292 0.000 0.268 51 S C 0.491 175.185 174.600 0.158 0.000 1.159 51 S CA -0.947 57.328 58.200 0.124 0.000 0.815 51 S CB 1.460 64.659 63.200 -0.001 0.000 1.130 51 S HN 0.889 nan 8.310 nan 0.000 0.471 52 R N 0.745 121.084 120.500 -0.267 0.000 2.293 52 R HA 0.057 4.222 4.340 -0.292 0.000 0.219 52 R C 1.012 177.199 176.300 -0.187 0.000 1.091 52 R CA 0.785 56.529 56.100 -0.593 0.000 1.004 52 R CB -0.591 29.027 30.300 -1.137 0.000 0.865 52 R HN 0.547 nan 8.270 nan 0.000 0.469 53 K N 0.981 121.325 120.400 -0.095 0.000 2.442 53 K HA -0.063 4.082 4.320 -0.292 0.000 0.198 53 K C 0.588 177.195 176.600 0.011 0.000 1.042 53 K CA 0.833 57.092 56.287 -0.047 0.000 0.958 53 K CB 0.081 32.554 32.500 -0.046 0.000 0.766 53 K HN 0.215 nan 8.250 nan 0.000 0.474 54 D N 0.689 121.138 120.400 0.083 0.000 2.348 54 D HA -0.023 4.441 4.640 -0.292 0.000 0.216 54 D C 0.105 176.452 176.300 0.079 0.000 0.970 54 D CA 0.767 54.840 54.000 0.122 0.000 0.889 54 D CB 0.088 41.060 40.800 0.286 0.000 0.912 54 D HN 0.104 nan 8.370 nan 0.000 0.524 55 I N 0.413 121.016 120.570 0.054 0.000 2.355 55 I HA 0.057 4.052 4.170 -0.292 0.000 0.288 55 I C 1.621 177.746 176.117 0.015 0.000 0.999 55 I CA -0.232 61.096 61.300 0.047 0.000 1.163 55 I CB 1.958 39.997 38.000 0.064 0.000 1.316 55 I HN -0.230 nan 8.210 nan 0.000 0.454 56 T N 1.518 116.086 114.554 0.024 0.000 2.937 56 T HA 0.157 4.331 4.350 -0.292 0.000 0.260 56 T C 1.141 175.792 174.700 -0.081 0.000 1.051 56 T CA 0.444 62.537 62.100 -0.013 0.000 1.141 56 T CB -0.409 68.468 68.868 0.016 0.000 0.879 56 T HN 0.573 nan 8.240 nan 0.000 0.459 57 G N 1.283 109.990 108.800 -0.155 0.000 2.583 57 G HA2 0.366 4.151 3.960 -0.292 0.000 0.275 57 G HA3 0.366 4.151 3.960 -0.292 0.000 0.275 57 G C -0.533 174.243 174.900 -0.207 0.000 1.342 57 G CA -0.837 44.023 45.100 -0.400 0.000 1.030 57 G HN 0.472 nan 8.290 nan 0.000 0.520 58 K N -0.601 119.676 120.400 -0.206 0.000 2.270 58 K HA 0.269 4.413 4.320 -0.292 0.000 0.276 58 K C 0.170 176.745 176.600 -0.041 0.000 1.023 58 K CA -0.109 56.122 56.287 -0.095 0.000 0.955 58 K CB 0.954 33.408 32.500 -0.077 0.000 0.975 58 K HN 0.203 nan 8.250 nan 0.000 0.471 59 L N 2.486 123.710 121.223 0.002 0.000 2.439 59 L HA 0.140 4.304 4.340 -0.292 0.000 0.261 59 L C 1.724 178.622 176.870 0.046 0.000 1.153 59 L CA -0.069 54.806 54.840 0.057 0.000 0.808 59 L CB 0.620 42.750 42.059 0.117 0.000 1.126 59 L HN 0.712 nan 8.230 nan 0.000 0.460 60 K N 0.219 120.652 120.400 0.055 0.000 2.067 60 K HA -0.075 4.070 4.320 -0.292 0.000 0.203 60 K C 0.351 176.975 176.600 0.040 0.000 1.048 60 K CA 1.072 57.380 56.287 0.036 0.000 0.954 60 K CB 0.312 32.828 32.500 0.027 0.000 0.737 60 K HN 0.553 nan 8.250 nan 0.000 0.444 61 D N 0.599 121.034 120.400 0.059 0.000 2.607 61 D HA 0.151 4.616 4.640 -0.292 0.000 0.318 61 D C -1.955 174.409 176.300 0.107 0.000 1.212 61 D CA -2.077 51.959 54.000 0.061 0.000 0.861 61 D CB 1.251 42.075 40.800 0.039 0.000 1.064 61 D HN 0.055 nan 8.370 nan 0.000 0.500 62 P HA -0.181 nan 4.420 nan 0.000 0.217 62 P C 1.139 178.499 177.300 0.100 0.000 1.148 62 P CA 0.888 64.050 63.100 0.103 0.000 0.834 62 P CB 0.414 32.141 31.700 0.046 0.000 0.783 63 A N -0.432 122.433 122.820 0.075 0.000 1.970 63 A HA -0.083 4.062 4.320 -0.292 0.000 0.216 63 A C 1.506 179.140 177.584 0.084 0.000 1.170 63 A CA 1.096 53.171 52.037 0.064 0.000 0.645 63 A CB -1.031 17.994 19.000 0.040 0.000 0.816 63 A HN 0.289 nan 8.150 nan 0.000 0.447 64 N N -0.735 118.020 118.700 0.091 0.000 2.976 64 N HA 0.280 4.845 4.740 -0.292 0.000 0.255 64 N C -0.968 174.609 175.510 0.112 0.000 1.312 64 N CA -0.600 52.500 53.050 0.084 0.000 0.897 64 N CB -0.220 38.291 38.487 0.041 0.000 1.184 64 N HN 0.213 nan 8.380 nan 0.000 0.497 65 F N 1.918 121.885 119.950 0.028 0.000 2.506 65 F HA 0.248 4.599 4.527 -0.294 0.000 0.371 65 F C -0.086 175.748 175.800 0.057 0.000 1.078 65 F CA 0.114 58.137 58.000 0.038 0.000 1.195 65 F CB 0.523 39.550 39.000 0.045 0.000 1.099 65 F HN 0.351 nan 8.300 nan 0.000 0.548 66 Q N 6.637 125.976 119.800 -0.768 0.000 2.347 66 Q HA 0.061 4.225 4.340 -0.292 0.000 0.265 66 Q C -0.099 175.429 176.000 -0.788 0.000 1.024 66 Q CA -0.674 54.780 55.803 -0.581 0.000 0.731 66 Q CB 1.609 30.204 28.738 -0.239 0.000 1.245 66 Q HN 0.914 nan 8.270 nan 0.000 0.472 67 Y N 5.042 124.869 120.300 -0.788 0.000 2.081 67 Y HA -0.221 4.152 4.550 -0.294 0.000 0.280 67 Y C -0.954 174.860 175.900 -0.143 0.000 1.163 67 Y CA 2.313 60.170 58.100 -0.405 0.000 1.135 67 Y CB -0.621 37.800 38.460 -0.065 0.000 0.970 67 Y HN 0.588 nan 8.280 nan 0.000 0.498 68 P HA -0.287 nan 4.420 nan 0.000 0.213 68 P C 1.437 178.726 177.300 -0.017 0.000 1.176 68 P CA 2.843 65.999 63.100 0.094 0.000 0.919 68 P CB -0.340 31.447 31.700 0.145 0.000 0.791 69 A N -0.358 122.431 122.820 -0.052 0.000 1.898 69 A HA -0.199 3.946 4.320 -0.292 0.000 0.216 69 A C 2.173 179.708 177.584 -0.080 0.000 1.181 69 A CA 1.489 53.499 52.037 -0.045 0.000 0.620 69 A CB -1.121 17.857 19.000 -0.037 0.000 0.819 69 A HN 0.104 nan 8.150 nan 0.000 0.442 70 E N 0.587 120.693 120.200 -0.157 0.000 2.110 70 E HA -0.153 4.022 4.350 -0.292 0.000 0.193 70 E C 2.463 179.001 176.600 -0.102 0.000 0.988 70 E CA 1.601 57.942 56.400 -0.099 0.000 0.804 70 E CB -0.486 29.172 29.700 -0.070 0.000 0.745 70 E HN 0.778 nan 8.360 nan 0.000 0.458 71 S N 0.529 116.079 115.700 -0.251 0.000 2.387 71 S HA -0.073 4.222 4.470 -0.292 0.000 0.226 71 S C 2.306 176.873 174.600 -0.054 0.000 1.026 71 S CA 0.980 59.037 58.200 -0.238 0.000 0.972 71 S CB -0.567 62.315 63.200 -0.530 0.000 0.814 71 S HN 0.036 nan 8.310 nan 0.000 0.477 72 V N 1.898 121.787 119.914 -0.041 0.000 2.343 72 V HA -0.089 3.856 4.120 -0.292 0.000 0.247 72 V C 2.500 178.630 176.094 0.061 0.000 1.051 72 V CA 1.682 63.992 62.300 0.018 0.000 1.036 72 V CB -0.948 30.866 31.823 -0.015 0.000 0.654 72 V HN 0.446 nan 8.190 nan 0.000 0.451 73 L N 0.935 122.172 121.223 0.023 0.000 2.046 73 L HA -0.106 4.059 4.340 -0.292 0.000 0.208 73 L C 2.447 179.339 176.870 0.036 0.000 1.077 73 L CA 2.376 57.233 54.840 0.027 0.000 0.747 73 L CB -0.926 41.148 42.059 0.025 0.000 0.896 73 L HN 0.231 nan 8.230 nan 0.000 0.432 74 A N -1.565 121.286 122.820 0.052 0.000 1.933 74 A HA -0.276 3.869 4.320 -0.292 0.000 0.218 74 A C 2.285 179.879 177.584 0.015 0.000 1.175 74 A CA 1.693 53.773 52.037 0.072 0.000 0.628 74 A CB -1.150 17.897 19.000 0.079 0.000 0.814 74 A HN 0.632 nan 8.150 nan 0.000 0.444 75 Y N 0.984 121.252 120.300 -0.054 0.000 2.145 75 Y HA -0.200 4.179 4.550 -0.284 0.000 0.286 75 Y C 2.154 178.007 175.900 -0.079 0.000 1.145 75 Y CA 2.245 60.302 58.100 -0.071 0.000 1.148 75 Y CB -0.303 38.123 38.460 -0.057 0.000 0.981 75 Y HN 0.293 nan 8.280 nan 0.000 0.507 76 K N 0.029 120.301 120.400 -0.212 0.000 2.057 76 K HA -0.154 3.991 4.320 -0.292 0.000 0.206 76 K C 1.707 178.142 176.600 -0.274 0.000 1.050 76 K CA 1.858 57.989 56.287 -0.261 0.000 0.935 76 K CB -0.181 32.271 32.500 -0.081 0.000 0.715 76 K HN 0.472 nan 8.250 nan 0.000 0.439 77 E N -0.307 119.749 120.200 -0.239 0.000 2.489 77 E HA 0.039 4.214 4.350 -0.292 0.000 0.193 77 E C 0.475 176.709 176.600 -0.611 0.000 1.057 77 E CA 0.245 56.441 56.400 -0.339 0.000 0.866 77 E CB 0.455 30.032 29.700 -0.205 0.000 0.916 77 E HN 0.463 nan 8.360 nan 0.000 0.500 78 G N 2.181 110.696 108.800 -0.475 0.000 2.182 78 G HA2 -0.240 3.545 3.960 -0.292 0.000 0.248 78 G HA3 -0.240 3.545 3.960 -0.292 0.000 0.248 78 G C 0.115 174.800 174.900 -0.359 0.000 1.042 78 G CA -0.016 44.843 45.100 -0.402 0.000 0.775 78 G HN 0.386 nan 8.290 nan 0.000 0.501 79 H N -0.717 118.319 119.070 -0.057 0.000 2.469 79 H HA 0.341 4.722 4.556 -0.292 0.000 0.286 79 H C 1.317 176.637 175.328 -0.014 0.000 1.106 79 H CA -0.351 55.679 56.048 -0.030 0.000 1.055 79 H CB 0.194 29.942 29.762 -0.023 0.000 1.618 79 H HN 0.385 nan 8.280 nan 0.000 0.559 80 L N 0.976 122.241 121.223 0.069 0.000 2.395 80 L HA 0.107 4.271 4.340 -0.292 0.000 0.269 80 L C 1.075 177.977 176.870 0.053 0.000 1.133 80 L CA -0.301 54.577 54.840 0.063 0.000 0.812 80 L CB 1.016 43.110 42.059 0.058 0.000 1.125 80 L HN 0.124 nan 8.230 nan 0.000 0.452 81 S N 3.014 118.745 115.700 0.052 0.000 2.561 81 S HA 0.006 4.301 4.470 -0.292 0.000 0.294 81 S C -1.492 173.129 174.600 0.036 0.000 1.294 81 S CA -0.879 57.344 58.200 0.039 0.000 1.055 81 S CB 0.755 63.975 63.200 0.034 0.000 0.819 81 S HN 0.393 nan 8.310 nan 0.000 0.503 82 P HA -0.139 nan 4.420 nan 0.000 0.216 82 P C 1.094 178.423 177.300 0.048 0.000 1.150 82 P CA 1.317 64.437 63.100 0.033 0.000 0.837 82 P CB -0.049 31.669 31.700 0.029 0.000 0.786 83 D N -0.361 120.072 120.400 0.055 0.000 2.144 83 D HA -0.158 4.307 4.640 -0.292 0.000 0.199 83 D C 1.964 178.346 176.300 0.138 0.000 0.984 83 D CA 1.151 55.209 54.000 0.096 0.000 0.834 83 D CB -1.189 39.653 40.800 0.071 0.000 0.955 83 D HN 0.207 nan 8.370 nan 0.000 0.465 84 I N 0.563 121.192 120.570 0.098 0.000 2.113 84 I HA -0.245 3.750 4.170 -0.292 0.000 0.238 84 I C 2.658 178.787 176.117 0.020 0.000 1.070 84 I CA 0.748 62.098 61.300 0.083 0.000 1.332 84 I CB -0.189 37.845 38.000 0.057 0.000 1.044 84 I HN -0.099 nan 8.210 nan 0.000 0.402 85 V N 1.233 121.150 119.914 0.005 0.000 2.380 85 V HA -0.364 3.581 4.120 -0.292 0.000 0.251 85 V C 2.680 178.776 176.094 0.003 0.000 1.063 85 V CA 2.083 64.366 62.300 -0.027 0.000 1.055 85 V CB -1.114 30.704 31.823 -0.008 0.000 0.657 85 V HN 0.539 nan 8.190 nan 0.000 0.455 86 A N -0.633 122.218 122.820 0.051 0.000 1.933 86 A HA -0.193 3.952 4.320 -0.292 0.000 0.218 86 A C 2.211 179.860 177.584 0.109 0.000 1.175 86 A CA 1.645 53.730 52.037 0.080 0.000 0.628 86 A CB -0.345 18.715 19.000 0.100 0.000 0.814 86 A HN 0.539 nan 8.150 nan 0.000 0.444 87 E N 0.029 120.308 120.200 0.131 0.000 2.107 87 E HA -0.156 4.018 4.350 -0.292 0.000 0.191 87 E C 2.176 178.868 176.600 0.153 0.000 0.982 87 E CA 1.104 57.621 56.400 0.196 0.000 0.809 87 E CB -0.459 29.362 29.700 0.202 0.000 0.756 87 E HN 0.778 nan 8.360 nan 0.000 0.459 88 Q N 0.652 120.445 119.800 -0.011 0.000 2.124 88 Q HA -0.115 4.050 4.340 -0.292 0.000 0.202 88 Q C 2.073 178.130 176.000 0.095 0.000 0.977 88 Q CA 1.106 56.818 55.803 -0.153 0.000 0.850 88 Q CB -0.127 28.153 28.738 -0.763 0.000 0.901 88 Q HN 0.183 nan 8.270 nan 0.000 0.429 89 K N 0.777 121.222 120.400 0.074 0.000 2.148 89 K HA -0.114 4.030 4.320 -0.292 0.000 0.204 89 K C 1.948 178.635 176.600 0.144 0.000 1.050 89 K CA 0.955 57.310 56.287 0.115 0.000 0.942 89 K CB 0.068 32.615 32.500 0.077 0.000 0.724 89 K HN 0.089 nan 8.250 nan 0.000 0.446 90 K N 0.754 121.249 120.400 0.158 0.000 2.057 90 K HA -0.060 4.085 4.320 -0.292 0.000 0.206 90 K C 2.069 178.777 176.600 0.179 0.000 1.050 90 K CA 0.900 57.281 56.287 0.157 0.000 0.935 90 K CB -0.047 32.557 32.500 0.172 0.000 0.715 90 K HN 0.048 nan 8.250 nan 0.000 0.439 91 L N 1.235 122.608 121.223 0.250 0.000 2.046 91 L HA -0.199 3.966 4.340 -0.292 0.000 0.208 91 L C 2.251 179.187 176.870 0.109 0.000 1.077 91 L CA 1.369 56.332 54.840 0.205 0.000 0.747 91 L CB -0.239 41.995 42.059 0.293 0.000 0.896 91 L HN 0.241 nan 8.230 nan 0.000 0.432 92 E N -0.282 120.048 120.200 0.217 0.000 2.153 92 E HA -0.225 3.950 4.350 -0.292 0.000 0.194 92 E C 2.170 178.839 176.600 0.114 0.000 0.988 92 E CA 1.125 57.635 56.400 0.183 0.000 0.811 92 E CB -0.101 29.753 29.700 0.257 0.000 0.746 92 E HN 0.522 nan 8.360 nan 0.000 0.466 93 A N 1.324 124.210 122.820 0.110 0.000 2.016 93 A HA 0.184 4.329 4.320 -0.292 0.000 0.217 93 A C 1.371 179.000 177.584 0.074 0.000 1.162 93 A CA 0.663 52.748 52.037 0.080 0.000 0.662 93 A CB -0.042 19.003 19.000 0.075 0.000 0.812 93 A HN 0.209 nan 8.150 nan 0.000 0.450 94 A N 0.065 122.939 122.820 0.090 0.000 2.388 94 A HA 0.430 4.575 4.320 -0.292 0.000 0.257 94 A C 0.374 178.044 177.584 0.143 0.000 1.095 94 A CA -0.051 52.053 52.037 0.111 0.000 0.791 94 A CB 0.296 19.364 19.000 0.112 0.000 1.029 94 A HN 0.340 nan 8.150 nan 0.000 0.489 95 D N 0.375 120.883 120.400 0.179 0.000 2.338 95 D HA 0.085 4.550 4.640 -0.292 0.000 0.224 95 D C 0.026 176.638 176.300 0.520 0.000 0.967 95 D CA 0.794 54.938 54.000 0.241 0.000 0.896 95 D CB 0.204 40.940 40.800 -0.107 0.000 1.028 95 D HN 0.386 nan 8.370 nan 0.000 0.493 96 L N 1.132 122.628 121.223 0.454 0.000 2.346 96 L HA 0.414 4.579 4.340 -0.292 0.000 0.276 96 L C -1.271 175.686 176.870 0.145 0.000 1.006 96 L CA -0.638 54.452 54.840 0.416 0.000 0.817 96 L CB 2.249 44.512 42.059 0.340 0.000 1.272 96 L HN -0.331 nan 8.230 nan 0.000 0.421 97 V N 6.314 126.257 119.914 0.049 0.000 2.483 97 V HA 0.492 4.437 4.120 -0.292 0.000 0.297 97 V C -0.127 175.772 176.094 -0.324 0.000 1.027 97 V CA -0.426 61.764 62.300 -0.184 0.000 0.855 97 V CB 1.507 33.196 31.823 -0.224 0.000 0.995 97 V HN 0.618 nan 8.190 nan 0.000 0.424 98 I N 4.700 125.050 120.570 -0.366 0.000 2.412 98 I HA 0.499 4.494 4.170 -0.292 0.000 0.296 98 I C -1.043 174.820 176.117 -0.422 0.000 0.987 98 I CA -0.316 60.842 61.300 -0.237 0.000 1.180 98 I CB 1.645 39.609 38.000 -0.060 0.000 1.340 98 I HN 0.417 nan 8.210 nan 0.000 0.455 99 F N 4.278 124.253 119.950 0.042 0.000 2.375 99 F HA 0.373 4.917 4.527 0.028 0.000 0.361 99 F C 0.154 176.030 175.800 0.127 0.000 1.117 99 F CA -0.668 57.385 58.000 0.089 0.000 1.037 99 F CB 1.425 40.550 39.000 0.209 0.000 1.192 99 F HN 0.343 nan 8.300 nan 0.000 0.452 100 Q N 5.604 125.536 119.800 0.221 0.000 2.347 100 Q HA 0.659 4.824 4.340 -0.292 0.000 0.262 100 Q C -1.478 174.649 176.000 0.211 0.000 0.980 100 Q CA -0.472 55.371 55.803 0.066 0.000 0.867 100 Q CB 0.820 29.550 28.738 -0.013 0.000 1.242 100 Q HN 0.489 nan 8.270 nan 0.000 0.453 101 F N 1.781 121.727 119.950 -0.007 0.000 2.744 101 F HA 0.776 5.106 4.527 -0.329 0.000 0.311 101 F C -3.035 172.764 175.800 -0.002 0.000 1.144 101 F CA -2.252 55.761 58.000 0.022 0.000 0.938 101 F CB 0.991 39.998 39.000 0.011 0.000 1.292 101 F HN 0.295 nan 8.300 nan 0.000 0.444 102 P HA 0.296 nan 4.420 nan 0.000 0.286 102 P C -0.998 176.366 177.300 0.107 0.000 1.261 102 P CA -0.270 62.839 63.100 0.015 0.000 0.821 102 P CB 2.205 33.948 31.700 0.071 0.000 1.013 103 L N 3.153 124.347 121.223 -0.048 0.000 2.410 103 L HA 0.133 4.298 4.340 -0.292 0.000 0.273 103 L C 0.032 176.867 176.870 -0.059 0.000 1.144 103 L CA 0.904 55.747 54.840 0.006 0.000 0.863 103 L CB -0.269 41.689 42.059 -0.169 0.000 1.140 103 L HN 0.304 nan 8.230 nan 0.000 0.463 104 Q N 4.826 124.636 119.800 0.016 0.000 2.310 104 Q HA 0.202 4.367 4.340 -0.292 0.000 0.270 104 Q C -1.158 174.892 176.000 0.084 0.000 1.025 104 Q CA -0.658 55.116 55.803 -0.048 0.000 0.772 104 Q CB 1.134 29.903 28.738 0.051 0.000 1.253 104 Q HN 0.742 nan 8.270 nan 0.000 0.450 105 W N 2.995 124.285 121.300 -0.016 0.000 6.486 105 W HA -0.272 4.209 4.660 -0.298 0.000 0.411 105 W C -0.659 176.045 176.519 0.308 0.000 1.595 105 W CA 0.089 57.522 57.345 0.146 0.000 1.075 105 W CB -1.750 27.799 29.460 0.150 0.000 2.798 105 W HN 0.825 nan 8.180 nan 0.000 1.534 106 F N -1.066 118.980 119.950 0.159 0.000 3.067 106 F HA -0.159 4.190 4.527 -0.298 0.000 0.279 106 F C 1.155 177.042 175.800 0.146 0.000 0.945 106 F CA 1.310 59.397 58.000 0.145 0.000 0.948 106 F CB -1.544 37.557 39.000 0.168 0.000 0.898 106 F HN 0.368 nan 8.300 nan 0.000 0.746 107 G N -1.531 107.412 108.800 0.239 0.000 2.490 107 G HA2 0.587 4.372 3.960 -0.292 0.000 0.308 107 G HA3 0.587 4.372 3.960 -0.292 0.000 0.308 107 G C -0.822 174.150 174.900 0.120 0.000 1.286 107 G CA -0.226 44.981 45.100 0.178 0.000 0.825 107 G HN 0.775 nan 8.290 nan 0.000 0.479 108 V N -1.231 118.650 119.914 -0.054 0.000 2.834 108 V HA 0.692 4.636 4.120 -0.292 0.000 0.301 108 V C -2.274 173.739 176.094 -0.134 0.000 1.066 108 V CA -1.750 60.339 62.300 -0.352 0.000 1.052 108 V CB 0.877 32.346 31.823 -0.591 0.000 1.021 108 V HN 0.512 nan 8.190 nan 0.000 0.480 109 P HA 0.189 nan 4.420 nan 0.000 0.268 109 P C 0.751 178.039 177.300 -0.021 0.000 1.208 109 P CA 0.608 63.708 63.100 0.001 0.000 0.777 109 P CB 0.614 32.338 31.700 0.041 0.000 0.875 110 A N 2.800 125.637 122.820 0.029 0.000 1.978 110 A HA -0.199 3.946 4.320 -0.292 0.000 0.220 110 A C 1.993 179.577 177.584 0.001 0.000 1.170 110 A CA 1.477 53.526 52.037 0.021 0.000 0.636 110 A CB -1.435 17.587 19.000 0.036 0.000 0.810 110 A HN 0.675 nan 8.150 nan 0.000 0.448 111 I N -1.104 119.447 120.570 -0.031 0.000 2.493 111 I HA -0.131 3.864 4.170 -0.292 0.000 0.254 111 I C 2.158 178.252 176.117 -0.038 0.000 1.160 111 I CA 0.863 62.137 61.300 -0.044 0.000 1.445 111 I CB 0.017 37.877 38.000 -0.234 0.000 1.086 111 I HN 0.405 nan 8.210 nan 0.000 0.433 112 L N 0.375 121.513 121.223 -0.141 0.000 2.127 112 L HA -0.161 4.004 4.340 -0.292 0.000 0.203 112 L C 2.431 179.156 176.870 -0.242 0.000 1.080 112 L CA 1.112 55.767 54.840 -0.308 0.000 0.768 112 L CB -0.287 41.508 42.059 -0.440 0.000 0.924 112 L HN 0.150 nan 8.230 nan 0.000 0.444 113 K N 0.399 120.763 120.400 -0.060 0.000 2.057 113 K HA -0.123 4.022 4.320 -0.292 0.000 0.207 113 K C 1.808 178.473 176.600 0.108 0.000 1.049 113 K CA 1.684 58.030 56.287 0.097 0.000 0.931 113 K CB -0.722 31.811 32.500 0.055 0.000 0.714 113 K HN 0.319 nan 8.250 nan 0.000 0.440 114 G N -0.695 108.164 108.800 0.098 0.000 2.443 114 G HA2 -0.252 3.533 3.960 -0.292 0.000 0.219 114 G HA3 -0.252 3.533 3.960 -0.292 0.000 0.219 114 G C 1.389 176.459 174.900 0.284 0.000 1.131 114 G CA 0.649 45.842 45.100 0.156 0.000 0.775 114 G HN 0.535 nan 8.290 nan 0.000 0.547 115 W N 0.709 122.017 121.300 0.014 0.000 2.381 115 W HA 0.081 4.532 4.660 -0.348 0.000 0.301 115 W C 1.997 178.397 176.519 -0.199 0.000 1.205 115 W CA 0.932 58.165 57.345 -0.186 0.000 1.285 115 W CB -0.181 28.843 29.460 -0.728 0.000 1.133 115 W HN 0.122 nan 8.180 nan 0.000 0.521 116 F N 1.100 121.023 119.950 -0.045 0.000 2.113 116 F HA -0.133 4.204 4.527 -0.317 0.000 0.297 116 F C 2.324 178.004 175.800 -0.200 0.000 1.103 116 F CA 2.021 59.764 58.000 -0.427 0.000 1.248 116 F CB -1.258 37.503 39.000 -0.397 0.000 0.999 116 F HN -0.062 nan 8.300 nan 0.000 0.475 117 E N -0.241 120.035 120.200 0.127 0.000 2.118 117 E HA -0.192 3.983 4.350 -0.292 0.000 0.195 117 E C 2.258 178.932 176.600 0.124 0.000 0.992 117 E CA 1.118 57.575 56.400 0.096 0.000 0.804 117 E CB -0.146 29.565 29.700 0.018 0.000 0.741 117 E HN 0.405 nan 8.360 nan 0.000 0.458 118 R N 0.038 120.605 120.500 0.113 0.000 2.140 118 R HA 0.039 4.204 4.340 -0.292 0.000 0.213 118 R C 2.287 178.670 176.300 0.139 0.000 1.059 118 R CA 0.567 56.769 56.100 0.170 0.000 1.000 118 R CB 0.189 30.587 30.300 0.164 0.000 0.910 118 R HN 0.057 nan 8.270 nan 0.000 0.455 119 V N 0.382 120.287 119.914 -0.016 0.000 2.599 119 V HA -0.029 3.915 4.120 -0.292 0.000 0.245 119 V C 0.685 177.015 176.094 0.393 0.000 1.046 119 V CA 0.883 63.156 62.300 -0.045 0.000 1.065 119 V CB -0.204 31.229 31.823 -0.650 0.000 0.703 119 V HN 0.051 nan 8.190 nan 0.000 0.464 120 F N 2.059 122.108 119.950 0.165 0.000 2.661 120 F HA 0.332 4.644 4.527 -0.359 0.000 0.356 120 F C 0.429 176.435 175.800 0.344 0.000 1.244 120 F CA -1.299 56.910 58.000 0.348 0.000 1.290 120 F CB -1.063 38.150 39.000 0.354 0.000 1.677 120 F HN -0.038 nan 8.300 nan 0.000 0.649 121 I N 0.575 121.381 120.570 0.394 0.000 2.662 121 I HA 0.221 4.215 4.170 -0.292 0.000 0.291 121 I C 1.301 177.321 176.117 -0.162 0.000 1.046 121 I CA -0.514 60.890 61.300 0.173 0.000 1.361 121 I CB 0.648 38.670 38.000 0.037 0.000 1.429 121 I HN 0.360 nan 8.210 nan 0.000 0.558 122 G N 2.481 111.074 108.800 -0.345 0.000 2.559 122 G HA2 0.151 3.936 3.960 -0.292 0.000 0.235 122 G HA3 0.151 3.936 3.960 -0.292 0.000 0.235 122 G C 0.682 175.169 174.900 -0.688 0.000 1.266 122 G CA 0.543 45.052 45.100 -0.985 0.000 0.847 122 G HN 0.870 nan 8.290 nan 0.000 0.583 123 E N -0.147 119.590 120.200 -0.772 0.000 4.625 123 E HA -0.343 3.831 4.350 -0.292 0.000 0.165 123 E C 1.274 177.571 176.600 -0.505 0.000 1.173 123 E CA 2.234 58.364 56.400 -0.450 0.000 2.452 123 E CB -1.732 27.894 29.700 -0.124 0.000 1.745 123 E HN 0.606 nan 8.360 nan 0.000 0.486 124 F N 0.811 120.212 119.950 -0.915 0.000 2.039 124 F HA 0.192 4.542 4.527 -0.295 0.000 0.294 124 F C 2.107 177.495 175.800 -0.687 0.000 1.130 124 F CA 2.904 60.333 58.000 -0.952 0.000 1.189 124 F CB -0.811 37.412 39.000 -1.295 0.000 0.983 124 F HN 0.193 nan 8.300 nan 0.000 0.471 125 A N -1.831 120.388 122.820 -1.001 0.000 2.147 125 A HA 0.245 4.390 4.320 -0.292 0.000 0.211 125 A C -0.555 176.447 177.584 -0.971 0.000 1.160 125 A CA 0.772 52.039 52.037 -1.284 0.000 0.781 125 A CB -0.779 17.823 19.000 -0.664 0.000 0.842 125 A HN 0.694 nan 8.150 nan 0.000 0.475 126 Y N -3.226 116.608 120.300 -0.776 0.000 2.741 126 Y HA 0.584 4.959 4.550 -0.292 0.000 0.339 126 Y C -0.918 174.604 175.900 -0.629 0.000 1.226 126 Y CA -0.810 56.834 58.100 -0.760 0.000 1.072 126 Y CB 0.475 38.493 38.460 -0.736 0.000 1.331 126 Y HN 0.133 nan 8.280 nan 0.000 0.453 127 T N -1.599 112.634 114.554 -0.535 0.000 3.041 127 T HA 0.290 4.464 4.350 -0.292 0.000 0.321 127 T C -0.714 173.770 174.700 -0.360 0.000 1.184 127 T CA -0.756 61.032 62.100 -0.521 0.000 1.050 127 T CB 0.639 69.285 68.868 -0.369 0.000 1.159 127 T HN 0.691 nan 8.240 nan 0.000 0.469 128 Y N 1.587 121.904 120.300 0.029 0.000 2.315 128 Y HA 0.101 4.476 4.550 -0.291 0.000 0.288 128 Y C 2.766 178.659 175.900 -0.011 0.000 1.154 128 Y CA 1.122 59.238 58.100 0.027 0.000 1.229 128 Y CB -0.951 37.574 38.460 0.109 0.000 0.980 128 Y HN 0.900 nan 8.280 nan 0.000 0.540 129 A N -0.164 122.708 122.820 0.087 0.000 2.066 129 A HA 0.368 4.513 4.320 -0.292 0.000 0.218 129 A C 1.542 179.113 177.584 -0.021 0.000 1.157 129 A CA 1.010 53.076 52.037 0.048 0.000 0.670 129 A CB -0.517 18.502 19.000 0.031 0.000 0.804 129 A HN 0.276 nan 8.150 nan 0.000 0.453 130 A N -0.391 122.364 122.820 -0.108 0.000 3.317 130 A HA 0.626 4.771 4.320 -0.292 0.000 0.307 130 A C 0.017 177.435 177.584 -0.278 0.000 1.003 130 A CA -0.502 51.440 52.037 -0.158 0.000 0.882 130 A CB -0.200 18.690 19.000 -0.182 0.000 1.136 130 A HN 0.321 nan 8.150 nan 0.000 0.488 131 M N 0.328 119.787 119.600 -0.234 0.000 2.202 131 M HA 0.379 4.684 4.480 -0.292 0.000 0.316 131 M C 0.808 176.907 176.300 -0.335 0.000 1.138 131 M CA 0.254 55.295 55.300 -0.432 0.000 1.151 131 M CB 0.045 32.560 32.600 -0.142 0.000 1.422 131 M HN 0.653 nan 8.290 nan 0.000 0.471 132 Y N 0.047 120.015 120.300 -0.554 0.000 2.831 132 Y HA -0.482 3.891 4.550 -0.295 0.000 0.469 132 Y C 1.756 177.276 175.900 -0.634 0.000 1.152 132 Y CA 2.104 59.828 58.100 -0.626 0.000 2.680 132 Y CB -1.634 36.549 38.460 -0.463 0.000 1.183 132 Y HN 0.864 nan 8.280 nan 0.000 0.623 133 D N 0.356 120.573 120.400 -0.305 0.000 2.315 133 D HA -0.137 4.328 4.640 -0.292 0.000 0.211 133 D C 1.063 177.295 176.300 -0.114 0.000 0.977 133 D CA 2.128 56.048 54.000 -0.134 0.000 0.894 133 D CB -0.484 40.363 40.800 0.079 0.000 0.910 133 D HN 0.635 nan 8.370 nan 0.000 0.490 134 K N 0.140 120.451 120.400 -0.148 0.000 2.404 134 K HA 0.232 4.377 4.320 -0.292 0.000 0.194 134 K C 1.239 177.691 176.600 -0.246 0.000 1.023 134 K CA 0.085 56.283 56.287 -0.147 0.000 1.094 134 K CB 0.701 33.139 32.500 -0.104 0.000 0.841 134 K HN 0.154 nan 8.250 nan 0.000 0.523 135 G N 2.022 110.607 108.800 -0.358 0.000 2.699 135 G HA2 -0.018 3.767 3.960 -0.292 0.000 0.246 135 G HA3 -0.018 3.767 3.960 -0.292 0.000 0.246 135 G C -1.864 172.744 174.900 -0.485 0.000 1.219 135 G CA -0.983 43.816 45.100 -0.502 0.000 0.866 135 G HN -0.092 nan 8.290 nan 0.000 0.572 136 P HA -0.058 nan 4.420 nan 0.000 0.219 136 P C 0.719 177.723 177.300 -0.493 0.000 1.146 136 P CA 0.939 63.646 63.100 -0.654 0.000 0.808 136 P CB 0.078 31.196 31.700 -0.969 0.000 0.779 137 F N -0.571 119.055 119.950 -0.540 0.000 2.668 137 F HA 0.238 4.578 4.527 -0.310 0.000 0.297 137 F C 1.754 177.315 175.800 -0.398 0.000 1.124 137 F CA -0.846 56.781 58.000 -0.621 0.000 1.353 137 F CB -1.062 37.171 39.000 -1.278 0.000 0.992 137 F HN -0.054 nan 8.300 nan 0.000 0.524 138 R N -1.188 119.248 120.500 -0.106 0.000 2.241 138 R HA -0.059 4.106 4.340 -0.292 0.000 0.224 138 R C 1.073 177.405 176.300 0.053 0.000 1.101 138 R CA 1.496 57.581 56.100 -0.025 0.000 0.995 138 R CB -0.765 29.505 30.300 -0.050 0.000 0.870 138 R HN 0.053 nan 8.270 nan 0.000 0.463 139 S N -0.158 115.584 115.700 0.071 0.000 2.575 139 S HA 0.139 4.434 4.470 -0.292 0.000 0.215 139 S C -0.084 174.669 174.600 0.256 0.000 0.966 139 S CA -0.052 58.235 58.200 0.146 0.000 0.911 139 S CB 0.223 63.500 63.200 0.129 0.000 0.780 139 S HN 0.300 nan 8.310 nan 0.000 0.514 140 K N 1.336 121.872 120.400 0.227 0.000 2.185 140 K HA 0.521 4.665 4.320 -0.292 0.000 0.240 140 K C -0.632 176.243 176.600 0.458 0.000 0.983 140 K CA -0.671 55.850 56.287 0.390 0.000 0.873 140 K CB 1.204 33.878 32.500 0.290 0.000 1.118 140 K HN -0.043 nan 8.250 nan 0.000 0.441 141 K N 0.661 121.362 120.400 0.502 0.000 2.443 141 K HA 0.555 4.700 4.320 -0.292 0.000 0.252 141 K C -1.316 175.431 176.600 0.246 0.000 0.933 141 K CA -0.769 55.705 56.287 0.311 0.000 0.792 141 K CB 2.211 34.711 32.500 0.001 0.000 1.185 141 K HN 0.653 nan 8.250 nan 0.000 0.425 142 A N 1.998 124.856 122.820 0.064 0.000 2.356 142 A HA 0.827 4.972 4.320 -0.292 0.000 0.323 142 A C -0.958 176.661 177.584 0.059 0.000 1.119 142 A CA -0.707 51.254 52.037 -0.128 0.000 0.790 142 A CB 1.288 19.951 19.000 -0.563 0.000 1.273 142 A HN 0.377 nan 8.150 nan 0.000 0.452 143 V N 1.759 121.742 119.914 0.115 0.000 2.808 143 V HA 0.388 4.333 4.120 -0.292 0.000 0.308 143 V C -0.722 175.506 176.094 0.224 0.000 1.099 143 V CA -0.346 62.052 62.300 0.164 0.000 0.920 143 V CB 1.673 33.608 31.823 0.187 0.000 1.014 143 V HN 0.788 nan 8.190 nan 0.000 0.425 144 L N 2.818 124.146 121.223 0.174 0.000 2.295 144 L HA 0.649 4.814 4.340 -0.292 0.000 0.285 144 L C 0.233 177.041 176.870 -0.104 0.000 1.035 144 L CA -0.158 54.776 54.840 0.157 0.000 0.806 144 L CB 1.805 43.963 42.059 0.164 0.000 1.214 144 L HN 0.702 nan 8.230 nan 0.000 0.426 145 S N 4.898 120.450 115.700 -0.248 0.000 2.594 145 S HA 0.654 4.949 4.470 -0.292 0.000 0.322 145 S C -0.602 173.618 174.600 -0.633 0.000 1.085 145 S CA -0.523 57.359 58.200 -0.529 0.000 1.116 145 S CB 0.155 62.941 63.200 -0.691 0.000 0.979 145 S HN 0.435 nan 8.310 nan 0.000 0.465 146 I N 4.030 124.213 120.570 -0.645 0.000 2.530 146 I HA 0.454 4.449 4.170 -0.292 0.000 0.297 146 I C 0.271 176.077 176.117 -0.519 0.000 1.011 146 I CA -0.816 60.042 61.300 -0.736 0.000 1.107 146 I CB 2.456 40.030 38.000 -0.711 0.000 1.285 146 I HN 0.566 nan 8.210 nan 0.000 0.436 147 T N 0.557 114.868 114.554 -0.405 0.000 2.855 147 T HA 0.659 4.834 4.350 -0.292 0.000 0.281 147 T C -0.300 174.253 174.700 -0.246 0.000 1.007 147 T CA -0.636 61.310 62.100 -0.256 0.000 1.009 147 T CB 1.833 70.646 68.868 -0.092 0.000 0.983 147 T HN 0.533 nan 8.240 nan 0.000 0.455 148 T N 1.318 115.748 114.554 -0.206 0.000 2.907 148 T HA 0.617 4.792 4.350 -0.292 0.000 0.292 148 T C 1.338 175.999 174.700 -0.064 0.000 1.043 148 T CA -0.411 61.602 62.100 -0.144 0.000 1.003 148 T CB 1.736 70.540 68.868 -0.107 0.000 1.084 148 T HN 0.824 nan 8.240 nan 0.000 0.483 149 G N 0.944 109.702 108.800 -0.070 0.000 2.411 149 G HA2 0.323 4.108 3.960 -0.292 0.000 0.213 149 G HA3 0.323 4.108 3.960 -0.292 0.000 0.213 149 G C 0.800 175.690 174.900 -0.017 0.000 1.166 149 G CA 0.244 45.296 45.100 -0.080 0.000 0.802 149 G HN 0.888 nan 8.290 nan 0.000 0.533 150 G N 0.288 109.150 108.800 0.104 0.000 2.539 150 G HA2 0.415 4.200 3.960 -0.292 0.000 0.258 150 G HA3 0.415 4.200 3.960 -0.292 0.000 0.258 150 G C 0.431 175.486 174.900 0.258 0.000 1.202 150 G CA 0.516 45.732 45.100 0.193 0.000 0.851 150 G HN 0.642 nan 8.290 nan 0.000 0.556 151 S N -0.127 115.648 115.700 0.124 0.000 2.585 151 S HA 0.353 4.648 4.470 -0.292 0.000 0.273 151 S C 1.700 176.234 174.600 -0.111 0.000 1.339 151 S CA 0.104 58.330 58.200 0.043 0.000 1.028 151 S CB 1.415 64.611 63.200 -0.006 0.000 0.906 151 S HN 1.027 nan 8.310 nan 0.000 0.528 152 G N 1.012 109.536 108.800 -0.460 0.000 2.462 152 G HA2 -0.206 3.579 3.960 -0.292 0.000 0.220 152 G HA3 -0.206 3.579 3.960 -0.292 0.000 0.220 152 G C 1.602 176.249 174.900 -0.421 0.000 1.121 152 G CA 0.889 45.328 45.100 -1.103 0.000 0.758 152 G HN 1.040 nan 8.290 nan 0.000 0.559 153 S N 0.268 115.842 115.700 -0.210 0.000 2.402 153 S HA -0.021 4.274 4.470 -0.292 0.000 0.229 153 S C 2.335 176.866 174.600 -0.114 0.000 1.021 153 S CA 1.178 59.305 58.200 -0.122 0.000 0.974 153 S CB -0.346 62.803 63.200 -0.086 0.000 0.800 153 S HN 0.333 nan 8.310 nan 0.000 0.484 154 M N -0.303 119.212 119.600 -0.142 0.000 2.358 154 M HA 0.008 4.313 4.480 -0.292 0.000 0.264 154 M C 0.824 176.968 176.300 -0.261 0.000 1.064 154 M CA 1.354 56.508 55.300 -0.244 0.000 1.093 154 M CB -0.361 32.062 32.600 -0.295 0.000 1.401 154 M HN 0.388 nan 8.290 nan 0.000 0.440 155 Y N -0.659 119.633 120.300 -0.013 0.000 2.507 155 Y HA 0.183 4.563 4.550 -0.284 0.000 0.254 155 Y C 1.562 177.475 175.900 0.021 0.000 1.171 155 Y CA -0.686 57.451 58.100 0.063 0.000 1.238 155 Y CB -0.108 38.414 38.460 0.103 0.000 1.148 155 Y HN 0.105 nan 8.280 nan 0.000 0.525 156 S N -0.697 115.045 115.700 0.070 0.000 2.640 156 S HA 0.123 4.418 4.470 -0.292 0.000 0.262 156 S C 1.307 175.939 174.600 0.053 0.000 1.232 156 S CA -0.549 57.679 58.200 0.047 0.000 0.988 156 S CB 0.427 63.627 63.200 -0.001 0.000 1.034 156 S HN 0.333 nan 8.310 nan 0.000 0.569 157 L N 0.597 121.844 121.223 0.041 0.000 2.131 157 L HA -0.117 4.047 4.340 -0.292 0.000 0.210 157 L C 2.242 179.119 176.870 0.013 0.000 1.092 157 L CA 1.183 56.044 54.840 0.034 0.000 0.759 157 L CB -0.660 41.417 42.059 0.030 0.000 0.903 157 L HN 0.746 nan 8.230 nan 0.000 0.435 158 Q N 0.283 120.082 119.800 -0.001 0.000 2.220 158 Q HA 0.222 4.387 4.340 -0.292 0.000 0.205 158 Q C 0.631 176.608 176.000 -0.039 0.000 0.865 158 Q CA 0.131 55.924 55.803 -0.018 0.000 0.960 158 Q CB 0.129 28.856 28.738 -0.018 0.000 1.097 158 Q HN 0.246 nan 8.270 nan 0.000 0.493 159 G N 1.759 110.532 108.800 -0.044 0.000 2.476 159 G HA2 0.383 4.168 3.960 -0.292 0.000 0.269 159 G HA3 0.383 4.168 3.960 -0.292 0.000 0.269 159 G C 1.096 175.924 174.900 -0.120 0.000 1.195 159 G CA -0.634 44.409 45.100 -0.095 0.000 0.843 159 G HN 0.286 nan 8.290 nan 0.000 0.545 160 I N -1.111 119.337 120.570 -0.202 0.000 2.194 160 I HA -0.232 3.763 4.170 -0.292 0.000 0.246 160 I C 1.996 178.007 176.117 -0.176 0.000 1.093 160 I CA 1.179 62.349 61.300 -0.216 0.000 1.355 160 I CB -0.525 37.291 38.000 -0.308 0.000 1.046 160 I HN 0.399 nan 8.210 nan 0.000 0.413 161 H N 1.973 120.959 119.070 -0.140 0.000 2.389 161 H HA 0.242 4.625 4.556 -0.289 0.000 0.299 161 H C 1.480 176.790 175.328 -0.030 0.000 1.081 161 H CA 0.781 56.772 56.048 -0.096 0.000 1.345 161 H CB -0.535 29.060 29.762 -0.278 0.000 1.393 161 H HN 0.620 nan 8.280 nan 0.000 0.520 162 G N 0.405 109.261 108.800 0.093 0.000 2.541 162 G HA2 -0.200 3.585 3.960 -0.292 0.000 0.686 162 G HA3 -0.200 3.585 3.960 -0.292 0.000 0.686 162 G C -1.185 173.828 174.900 0.189 0.000 1.286 162 G CA -0.327 44.834 45.100 0.102 0.000 0.894 162 G HN 0.299 nan 8.290 nan 0.000 0.575 163 D N -0.061 120.429 120.400 0.150 0.000 2.412 163 D HA 0.279 4.743 4.640 -0.292 0.000 0.257 163 D C 1.702 178.149 176.300 0.246 0.000 1.217 163 D CA 0.167 54.272 54.000 0.174 0.000 0.897 163 D CB 0.948 41.813 40.800 0.108 0.000 1.132 163 D HN 0.582 nan 8.370 nan 0.000 0.493 164 M N 4.311 124.093 119.600 0.304 0.000 2.346 164 M HA -0.154 4.151 4.480 -0.292 0.000 0.263 164 M C 1.112 177.535 176.300 0.205 0.000 1.064 164 M CA 1.462 56.932 55.300 0.283 0.000 1.083 164 M CB -0.286 32.456 32.600 0.236 0.000 1.399 164 M HN 0.391 nan 8.290 nan 0.000 0.435 165 N N -0.474 118.334 118.700 0.179 0.000 2.223 165 N HA -0.119 4.446 4.740 -0.292 0.000 0.185 165 N C 1.635 177.266 175.510 0.202 0.000 1.016 165 N CA 1.684 54.836 53.050 0.170 0.000 0.863 165 N CB -0.170 38.395 38.487 0.129 0.000 0.983 165 N HN 0.339 nan 8.380 nan 0.000 0.429 166 V N 1.731 121.749 119.914 0.174 0.000 2.453 166 V HA -0.119 3.826 4.120 -0.292 0.000 0.247 166 V C 2.265 178.497 176.094 0.231 0.000 1.048 166 V CA 0.976 63.376 62.300 0.167 0.000 1.049 166 V CB -0.241 31.643 31.823 0.101 0.000 0.672 166 V HN 0.194 nan 8.190 nan 0.000 0.457 167 I N -0.370 120.340 120.570 0.234 0.000 2.226 167 I HA -0.241 3.754 4.170 -0.292 0.000 0.245 167 I C 2.261 178.515 176.117 0.228 0.000 1.100 167 I CA 1.575 63.025 61.300 0.250 0.000 1.374 167 I CB -0.283 37.901 38.000 0.307 0.000 1.057 167 I HN 0.250 nan 8.210 nan 0.000 0.413 168 L N -0.353 121.002 121.223 0.220 0.000 2.141 168 L HA -0.212 3.953 4.340 -0.292 0.000 0.209 168 L C 2.470 179.477 176.870 0.229 0.000 1.094 168 L CA 1.022 55.979 54.840 0.195 0.000 0.763 168 L CB -0.619 41.544 42.059 0.173 0.000 0.908 168 L HN 0.540 nan 8.230 nan 0.000 0.437 169 W N 3.358 124.725 121.300 0.112 0.000 2.317 169 W HA -0.183 4.331 4.660 -0.243 0.000 0.318 169 W C -0.696 175.882 176.519 0.098 0.000 1.227 169 W CA 1.889 59.309 57.345 0.126 0.000 1.269 169 W CB -1.497 28.027 29.460 0.107 0.000 1.155 169 W HN 0.121 nan 8.180 nan 0.000 0.484 170 P HA -0.193 nan 4.420 nan 0.000 0.221 170 P C 1.628 178.810 177.300 -0.196 0.000 1.145 170 P CA 1.881 64.925 63.100 -0.094 0.000 0.795 170 P CB -0.312 31.424 31.700 0.060 0.000 0.775 171 I N -0.690 119.797 120.570 -0.138 0.000 2.512 171 I HA -0.091 3.903 4.170 -0.292 0.000 0.247 171 I C 2.766 178.762 176.117 -0.202 0.000 1.094 171 I CA 0.762 61.949 61.300 -0.189 0.000 1.427 171 I CB -0.732 37.211 38.000 -0.095 0.000 1.149 171 I HN -0.136 nan 8.210 nan 0.000 0.438 172 Q N 0.094 119.832 119.800 -0.103 0.000 2.119 172 Q HA -0.148 4.016 4.340 -0.292 0.000 0.201 172 Q C 2.327 178.210 176.000 -0.194 0.000 0.972 172 Q CA 1.811 57.597 55.803 -0.029 0.000 0.847 172 Q CB -0.074 28.769 28.738 0.176 0.000 0.903 172 Q HN 0.384 nan 8.270 nan 0.000 0.433 173 S N -0.323 115.109 115.700 -0.448 0.000 2.412 173 S HA 0.023 4.317 4.470 -0.292 0.000 0.223 173 S C 1.944 176.309 174.600 -0.392 0.000 1.048 173 S CA 0.785 58.568 58.200 -0.694 0.000 0.954 173 S CB -0.257 61.966 63.200 -1.628 0.000 0.840 173 S HN 0.442 nan 8.310 nan 0.000 0.503 174 G N 1.585 110.104 108.800 -0.469 0.000 2.418 174 G HA2 -0.046 3.739 3.960 -0.292 0.000 0.217 174 G HA3 -0.046 3.739 3.960 -0.292 0.000 0.217 174 G C 1.340 176.060 174.900 -0.300 0.000 1.158 174 G CA 1.068 45.968 45.100 -0.334 0.000 0.771 174 G HN 0.553 nan 8.290 nan 0.000 0.545 175 I N -0.378 120.023 120.570 -0.281 0.000 2.499 175 I HA 0.125 4.120 4.170 -0.292 0.000 0.243 175 I C 2.616 178.743 176.117 0.016 0.000 1.085 175 I CA 0.183 61.336 61.300 -0.245 0.000 1.422 175 I CB -0.285 37.335 38.000 -0.633 0.000 1.165 175 I HN 0.057 nan 8.210 nan 0.000 0.440 176 L N 0.145 121.368 121.223 0.000 0.000 2.007 176 L HA -0.203 3.962 4.340 -0.292 0.000 0.205 176 L C 2.801 179.850 176.870 0.297 0.000 1.073 176 L CA 1.613 56.618 54.840 0.275 0.000 0.744 176 L CB -0.925 41.204 42.059 0.117 0.000 0.898 176 L HN 0.293 nan 8.230 nan 0.000 0.435 177 H N -0.277 118.726 119.070 -0.110 0.000 2.423 177 H HA -0.208 4.162 4.556 -0.310 0.000 0.297 177 H C 1.867 177.058 175.328 -0.227 0.000 1.075 177 H CA 1.161 57.069 56.048 -0.234 0.000 1.342 177 H CB -0.156 29.132 29.762 -0.790 0.000 1.395 177 H HN 0.234 nan 8.280 nan 0.000 0.530 178 F N 0.191 119.812 119.950 -0.549 0.000 2.202 178 F HA -0.204 4.134 4.527 -0.315 0.000 0.301 178 F C 1.847 177.221 175.800 -0.710 0.000 1.082 178 F CA 1.318 58.663 58.000 -1.092 0.000 1.313 178 F CB -0.618 37.844 39.000 -0.897 0.000 1.024 178 F HN 0.219 nan 8.300 nan 0.000 0.495 179 C N 0.538 119.554 119.300 -0.473 0.000 2.626 179 C HA 0.488 4.772 4.460 -0.292 0.000 0.266 179 C C 2.003 176.637 174.990 -0.593 0.000 1.317 179 C CA 0.563 59.227 59.018 -0.591 0.000 1.716 179 C CB -0.997 26.509 27.740 -0.390 0.000 1.819 179 C HN 0.878 nan 8.230 nan 0.000 0.578 180 G N -0.045 108.494 108.800 -0.435 0.000 2.213 180 G HA2 -0.222 3.562 3.960 -0.292 0.000 0.226 180 G HA3 -0.222 3.562 3.960 -0.292 0.000 0.226 180 G C 0.035 174.911 174.900 -0.039 0.000 0.992 180 G CA -0.493 44.423 45.100 -0.307 0.000 0.632 180 G HN 0.334 nan 8.290 nan 0.000 0.511 181 F N 2.033 122.043 119.950 0.100 0.000 2.602 181 F HA 0.375 4.821 4.527 -0.135 0.000 0.367 181 F C 1.315 177.252 175.800 0.228 0.000 1.126 181 F CA 0.609 58.723 58.000 0.190 0.000 1.321 181 F CB 0.530 39.664 39.000 0.223 0.000 1.094 181 F HN 0.162 nan 8.300 nan 0.000 0.594 182 Q N 1.920 121.985 119.800 0.441 0.000 2.296 182 Q HA 0.426 4.591 4.340 -0.292 0.000 0.257 182 Q C -1.081 175.088 176.000 0.282 0.000 0.942 182 Q CA -0.606 55.374 55.803 0.296 0.000 0.939 182 Q CB 1.557 30.388 28.738 0.155 0.000 1.198 182 Q HN 0.360 nan 8.270 nan 0.000 0.429 183 V N 5.273 125.363 119.914 0.294 0.000 2.350 183 V HA 0.290 4.235 4.120 -0.292 0.000 0.276 183 V C 0.147 176.357 176.094 0.193 0.000 1.028 183 V CA -0.520 61.934 62.300 0.257 0.000 0.860 183 V CB 0.559 32.593 31.823 0.353 0.000 0.990 183 V HN 0.662 nan 8.190 nan 0.000 0.453 184 L N 3.097 124.401 121.223 0.135 0.000 2.439 184 L HA 0.433 4.598 4.340 -0.292 0.000 0.259 184 L C 0.782 177.711 176.870 0.099 0.000 1.129 184 L CA -0.717 54.183 54.840 0.101 0.000 0.803 184 L CB 0.542 42.656 42.059 0.092 0.000 1.161 184 L HN 0.585 nan 8.230 nan 0.000 0.462 185 E N 2.461 122.707 120.200 0.078 0.000 2.529 185 E HA 0.017 4.192 4.350 -0.292 0.000 0.259 185 E C -2.165 174.469 176.600 0.057 0.000 0.966 185 E CA -1.325 55.112 56.400 0.062 0.000 0.937 185 E CB -0.077 29.654 29.700 0.053 0.000 0.923 185 E HN 0.287 nan 8.360 nan 0.000 0.468 186 P HA -0.046 nan 4.420 nan 0.000 0.271 186 P C -0.820 176.419 177.300 -0.101 0.000 1.218 186 P CA -0.197 62.885 63.100 -0.031 0.000 0.780 186 P CB 0.748 32.424 31.700 -0.040 0.000 0.901 187 Q N 2.143 121.808 119.800 -0.224 0.000 2.390 187 Q HA 0.363 4.528 4.340 -0.292 0.000 0.249 187 Q C -1.042 174.717 176.000 -0.402 0.000 0.996 187 Q CA -0.071 55.527 55.803 -0.341 0.000 0.899 187 Q CB -0.334 27.962 28.738 -0.737 0.000 1.216 187 Q HN 0.378 nan 8.270 nan 0.000 0.465 188 L N 3.680 124.697 121.223 -0.343 0.000 2.265 188 L HA 0.499 4.663 4.340 -0.292 0.000 0.289 188 L C -0.054 176.522 176.870 -0.491 0.000 1.033 188 L CA -0.659 53.877 54.840 -0.506 0.000 0.814 188 L CB 1.390 43.105 42.059 -0.575 0.000 1.203 188 L HN 0.646 nan 8.230 nan 0.000 0.423 189 T N -0.600 113.653 114.554 -0.501 0.000 2.963 189 T HA 0.435 4.610 4.350 -0.292 0.000 0.343 189 T C -0.435 174.080 174.700 -0.308 0.000 1.146 189 T CA -0.587 61.324 62.100 -0.316 0.000 1.016 189 T CB -0.038 68.711 68.868 -0.199 0.000 1.046 189 T HN 0.149 nan 8.240 nan 0.000 0.496 190 Y N 2.309 122.539 120.300 -0.116 0.000 2.326 190 Y HA 0.347 4.726 4.550 -0.285 0.000 0.333 190 Y C 1.481 177.336 175.900 -0.075 0.000 1.240 190 Y CA -0.020 58.030 58.100 -0.085 0.000 1.365 190 Y CB 0.744 39.191 38.460 -0.022 0.000 1.289 190 Y HN 0.990 nan 8.280 nan 0.000 0.548 191 S N 0.580 116.363 115.700 0.137 0.000 3.336 191 S HA -0.269 4.026 4.470 -0.292 0.000 0.362 191 S C 0.651 175.237 174.600 -0.025 0.000 0.941 191 S CA 0.509 58.731 58.200 0.037 0.000 1.297 191 S CB -1.778 61.464 63.200 0.070 0.000 0.915 191 S HN 0.724 nan 8.310 nan 0.000 0.527 192 I N 1.406 121.917 120.570 -0.097 0.000 2.546 192 I HA 0.185 4.180 4.170 -0.292 0.000 0.255 192 I C 2.074 178.101 176.117 -0.149 0.000 1.163 192 I CA 1.551 62.727 61.300 -0.206 0.000 1.457 192 I CB -0.814 37.016 38.000 -0.284 0.000 1.092 192 I HN 0.634 nan 8.210 nan 0.000 0.434 193 G N -1.416 107.335 108.800 -0.082 0.000 2.598 193 G HA2 -0.199 3.585 3.960 -0.292 0.000 0.215 193 G HA3 -0.199 3.585 3.960 -0.292 0.000 0.215 193 G C 1.072 176.035 174.900 0.105 0.000 1.131 193 G CA 0.364 45.445 45.100 -0.031 0.000 0.785 193 G HN 0.466 nan 8.290 nan 0.000 0.539 194 H N -0.386 118.643 119.070 -0.068 0.000 2.592 194 H HA 0.281 4.662 4.556 -0.291 0.000 0.279 194 H C 0.069 175.358 175.328 -0.064 0.000 1.089 194 H CA -0.476 55.541 56.048 -0.053 0.000 1.150 194 H CB 0.372 30.114 29.762 -0.033 0.000 1.575 194 H HN 0.019 nan 8.280 nan 0.000 0.547 195 T N 2.794 117.349 114.554 0.003 0.000 2.767 195 T HA 0.282 4.456 4.350 -0.292 0.000 0.288 195 T C -2.341 172.316 174.700 -0.070 0.000 0.963 195 T CA -1.439 60.625 62.100 -0.060 0.000 1.019 195 T CB 1.813 70.601 68.868 -0.134 0.000 0.923 195 T HN 0.042 nan 8.240 nan 0.000 0.468 196 P HA 0.071 nan 4.420 nan 0.000 0.269 196 P C 0.646 177.924 177.300 -0.036 0.000 1.205 196 P CA -0.117 62.957 63.100 -0.043 0.000 0.780 196 P CB 0.425 32.104 31.700 -0.035 0.000 0.858 197 A N 2.542 125.350 122.820 -0.020 0.000 1.908 197 A HA -0.225 3.920 4.320 -0.292 0.000 0.218 197 A C 1.761 179.350 177.584 0.009 0.000 1.181 197 A CA 2.124 54.160 52.037 -0.003 0.000 0.627 197 A CB -1.284 17.719 19.000 0.005 0.000 0.818 197 A HN 0.709 nan 8.150 nan 0.000 0.445 198 D N 0.330 120.733 120.400 0.004 0.000 2.144 198 D HA -0.033 4.432 4.640 -0.292 0.000 0.200 198 D C 1.946 178.255 176.300 0.015 0.000 0.978 198 D CA 1.371 55.379 54.000 0.012 0.000 0.833 198 D CB -0.723 40.081 40.800 0.007 0.000 0.961 198 D HN 0.393 nan 8.370 nan 0.000 0.470 199 A N 1.408 124.227 122.820 -0.002 0.000 1.902 199 A HA -0.170 3.975 4.320 -0.292 0.000 0.217 199 A C 2.394 179.975 177.584 -0.005 0.000 1.181 199 A CA 1.315 53.348 52.037 -0.006 0.000 0.623 199 A CB -0.583 18.401 19.000 -0.026 0.000 0.818 199 A HN 0.131 nan 8.150 nan 0.000 0.443 200 R N -0.404 120.079 120.500 -0.028 0.000 2.096 200 R HA -0.083 4.082 4.340 -0.292 0.000 0.235 200 R C 1.942 178.343 176.300 0.168 0.000 1.127 200 R CA 1.439 57.527 56.100 -0.021 0.000 0.968 200 R CB -0.486 29.779 30.300 -0.058 0.000 0.861 200 R HN 0.484 nan 8.270 nan 0.000 0.440 201 I N 1.228 121.868 120.570 0.116 0.000 2.226 201 I HA -0.258 3.737 4.170 -0.292 0.000 0.245 201 I C 2.239 178.419 176.117 0.105 0.000 1.100 201 I CA 1.429 62.797 61.300 0.113 0.000 1.374 201 I CB -0.830 37.210 38.000 0.067 0.000 1.057 201 I HN 0.223 nan 8.210 nan 0.000 0.413 202 Q N 0.495 120.344 119.800 0.082 0.000 2.119 202 Q HA -0.070 4.095 4.340 -0.292 0.000 0.201 202 Q C 2.327 178.389 176.000 0.103 0.000 0.972 202 Q CA 1.213 57.060 55.803 0.074 0.000 0.847 202 Q CB -0.340 28.428 28.738 0.050 0.000 0.903 202 Q HN 0.549 nan 8.270 nan 0.000 0.433 203 I N 0.516 121.165 120.570 0.131 0.000 2.163 203 I HA -0.293 3.701 4.170 -0.292 0.000 0.243 203 I C 2.242 178.499 176.117 0.233 0.000 1.085 203 I CA 1.029 62.435 61.300 0.176 0.000 1.347 203 I CB -0.320 37.804 38.000 0.208 0.000 1.044 203 I HN 0.135 nan 8.210 nan 0.000 0.408 204 L N 0.042 121.411 121.223 0.244 0.000 2.046 204 L HA -0.192 3.973 4.340 -0.292 0.000 0.208 204 L C 2.602 179.553 176.870 0.136 0.000 1.077 204 L CA 1.149 56.088 54.840 0.165 0.000 0.747 204 L CB -0.556 41.551 42.059 0.081 0.000 0.896 204 L HN 0.225 nan 8.230 nan 0.000 0.432 205 E N 0.118 120.381 120.200 0.104 0.000 2.152 205 E HA -0.105 4.069 4.350 -0.292 0.000 0.192 205 E C 2.169 178.817 176.600 0.079 0.000 0.983 205 E CA 1.133 57.572 56.400 0.066 0.000 0.818 205 E CB -0.267 29.463 29.700 0.049 0.000 0.758 205 E HN 0.481 nan 8.360 nan 0.000 0.467 206 G N 0.135 109.006 108.800 0.119 0.000 2.403 206 G HA2 -0.231 3.554 3.960 -0.292 0.000 0.216 206 G HA3 -0.231 3.554 3.960 -0.292 0.000 0.216 206 G C 1.475 176.494 174.900 0.199 0.000 1.154 206 G CA 0.375 45.552 45.100 0.128 0.000 0.784 206 G HN 0.350 nan 8.290 nan 0.000 0.538 207 W N 1.451 122.742 121.300 -0.015 0.000 2.379 207 W HA -0.062 4.416 4.660 -0.303 0.000 0.307 207 W C 2.393 178.879 176.519 -0.055 0.000 1.200 207 W CA 1.091 58.411 57.345 -0.041 0.000 1.297 207 W CB 0.114 29.536 29.460 -0.062 0.000 1.140 207 W HN 0.160 nan 8.180 nan 0.000 0.507 208 K N 0.295 120.634 120.400 -0.102 0.000 2.032 208 K HA -0.231 3.914 4.320 -0.292 0.000 0.209 208 K C 2.119 178.612 176.600 -0.178 0.000 1.048 208 K CA 1.327 57.462 56.287 -0.253 0.000 0.927 208 K CB -0.472 31.945 32.500 -0.139 0.000 0.712 208 K HN -0.132 nan 8.250 nan 0.000 0.441 209 K N 1.383 121.745 120.400 -0.062 0.000 2.044 209 K HA -0.194 3.951 4.320 -0.292 0.000 0.210 209 K C 2.109 178.686 176.600 -0.038 0.000 1.049 209 K CA 1.423 57.692 56.287 -0.030 0.000 0.927 209 K CB -0.267 32.242 32.500 0.015 0.000 0.713 209 K HN 0.130 nan 8.250 nan 0.000 0.443 210 R N 0.612 121.098 120.500 -0.024 0.000 2.081 210 R HA -0.076 4.089 4.340 -0.292 0.000 0.235 210 R C 2.403 178.640 176.300 -0.106 0.000 1.131 210 R CA 1.236 57.331 56.100 -0.008 0.000 0.960 210 R CB -0.312 30.054 30.300 0.110 0.000 0.856 210 R HN 0.147 nan 8.270 nan 0.000 0.436 211 L N 0.770 121.809 121.223 -0.307 0.000 2.353 211 L HA -0.137 4.028 4.340 -0.292 0.000 0.220 211 L C 2.103 178.875 176.870 -0.163 0.000 1.133 211 L CA 1.144 55.756 54.840 -0.380 0.000 0.798 211 L CB -0.354 41.300 42.059 -0.675 0.000 0.922 211 L HN 0.323 nan 8.230 nan 0.000 0.445 212 E N 0.322 120.470 120.200 -0.087 0.000 2.153 212 E HA -0.139 4.036 4.350 -0.292 0.000 0.194 212 E C 0.656 177.311 176.600 0.091 0.000 0.988 212 E CA 0.849 57.255 56.400 0.010 0.000 0.811 212 E CB 0.089 29.790 29.700 0.001 0.000 0.746 212 E HN 0.555 nan 8.360 nan 0.000 0.466 213 N N 0.038 118.789 118.700 0.085 0.000 2.387 213 N HA 0.053 4.618 4.740 -0.292 0.000 0.259 213 N C 0.760 176.364 175.510 0.156 0.000 1.369 213 N CA 0.031 53.161 53.050 0.134 0.000 0.867 213 N CB 0.781 39.324 38.487 0.093 0.000 1.341 213 N HN 0.053 nan 8.380 nan 0.000 0.495 214 I N 0.318 120.982 120.570 0.156 0.000 2.286 214 I HA -0.122 3.873 4.170 -0.292 0.000 0.248 214 I C 1.942 178.210 176.117 0.252 0.000 1.115 214 I CA 1.324 62.714 61.300 0.150 0.000 1.392 214 I CB -0.009 38.021 38.000 0.050 0.000 1.065 214 I HN 0.369 nan 8.210 nan 0.000 0.418 215 W N 1.046 122.465 121.300 0.198 0.000 2.525 215 W HA -0.135 4.346 4.660 -0.298 0.000 0.259 215 W C 0.939 177.540 176.519 0.135 0.000 1.253 215 W CA 0.986 58.458 57.345 0.212 0.000 1.262 215 W CB 0.009 29.635 29.460 0.278 0.000 1.122 215 W HN 0.232 nan 8.180 nan 0.000 0.607 216 D N 0.408 120.918 120.400 0.183 0.000 2.349 216 D HA 0.010 4.475 4.640 -0.292 0.000 0.214 216 D C 0.100 176.412 176.300 0.020 0.000 1.063 216 D CA 0.409 54.458 54.000 0.082 0.000 0.847 216 D CB 0.048 40.923 40.800 0.126 0.000 0.933 216 D HN 0.255 nan 8.370 nan 0.000 0.513 217 E N 0.914 121.122 120.200 0.014 0.000 2.408 217 E HA 0.096 4.271 4.350 -0.292 0.000 0.259 217 E C 0.611 177.200 176.600 -0.018 0.000 1.110 217 E CA 0.136 56.543 56.400 0.012 0.000 0.929 217 E CB 0.773 30.493 29.700 0.033 0.000 0.971 217 E HN -0.037 nan 8.360 nan 0.000 0.438 218 T N 1.129 115.686 114.554 0.005 0.000 2.806 218 T HA 0.310 4.485 4.350 -0.292 0.000 0.290 218 T C -2.204 172.507 174.700 0.018 0.000 0.966 218 T CA -1.896 60.208 62.100 0.008 0.000 1.060 218 T CB 1.062 69.942 68.868 0.019 0.000 0.927 218 T HN 0.170 nan 8.240 nan 0.000 0.485 219 P HA 0.274 nan 4.420 nan 0.000 0.274 219 P C 0.233 177.559 177.300 0.043 0.000 1.246 219 P CA -0.717 62.413 63.100 0.051 0.000 0.795 219 P CB 0.794 32.541 31.700 0.079 0.000 1.006 220 L N 0.391 121.624 121.223 0.016 0.000 2.492 220 L HA 0.031 4.196 4.340 -0.292 0.000 0.280 220 L C 0.834 177.563 176.870 -0.235 0.000 1.240 220 L CA -0.075 54.697 54.840 -0.113 0.000 0.831 220 L CB -0.425 41.513 42.059 -0.201 0.000 1.100 220 L HN 0.403 nan 8.230 nan 0.000 0.505 221 Y N 1.480 121.546 120.300 -0.389 0.000 2.327 221 Y HA 0.461 4.839 4.550 -0.287 0.000 0.336 221 Y C -0.856 174.715 175.900 -0.548 0.000 1.035 221 Y CA -0.507 57.401 58.100 -0.320 0.000 1.165 221 Y CB 0.609 38.987 38.460 -0.137 0.000 1.181 221 Y HN 0.171 nan 8.280 nan 0.000 0.494 222 F N 3.714 123.195 119.950 -0.781 0.000 2.551 222 F HA 0.664 5.015 4.527 -0.294 0.000 0.316 222 F C 0.053 175.420 175.800 -0.721 0.000 1.089 222 F CA -1.226 56.488 58.000 -0.477 0.000 0.915 222 F CB 1.453 40.248 39.000 -0.341 0.000 1.186 222 F HN 0.654 nan 8.300 nan 0.000 0.456 223 A N 4.478 127.254 122.820 -0.073 0.000 2.524 223 A HA 0.401 4.546 4.320 -0.292 0.000 0.250 223 A C -2.223 175.477 177.584 0.192 0.000 1.078 223 A CA -1.033 51.046 52.037 0.069 0.000 0.761 223 A CB -0.828 18.325 19.000 0.255 0.000 1.012 223 A HN 0.413 nan 8.150 nan 0.000 0.500 224 P HA 0.043 nan 4.420 nan 0.000 0.269 224 P C 0.863 178.338 177.300 0.291 0.000 1.215 224 P CA 0.199 63.431 63.100 0.220 0.000 0.780 224 P CB 0.829 32.640 31.700 0.185 0.000 0.898 225 S N 0.051 115.886 115.700 0.225 0.000 2.507 225 S HA -0.123 4.172 4.470 -0.292 0.000 0.235 225 S C 1.679 176.455 174.600 0.293 0.000 0.988 225 S CA 1.013 59.364 58.200 0.251 0.000 0.944 225 S CB -1.235 62.041 63.200 0.127 0.000 0.762 225 S HN 0.579 nan 8.310 nan 0.000 0.526 226 S N 1.509 117.326 115.700 0.196 0.000 2.547 226 S HA 0.163 4.458 4.470 -0.292 0.000 0.235 226 S C 1.422 176.072 174.600 0.083 0.000 0.980 226 S CA 0.301 58.575 58.200 0.123 0.000 0.941 226 S CB -0.750 62.502 63.200 0.087 0.000 0.763 226 S HN 0.620 nan 8.310 nan 0.000 0.532 227 L N -0.401 120.872 121.223 0.083 0.000 2.592 227 L HA 0.431 4.596 4.340 -0.292 0.000 0.227 227 L C -0.462 176.158 176.870 -0.417 0.000 1.127 227 L CA -0.128 54.592 54.840 -0.200 0.000 0.884 227 L CB -0.178 41.659 42.059 -0.370 0.000 1.065 227 L HN 0.231 nan 8.230 nan 0.000 0.457 228 F N -1.097 118.843 119.950 -0.016 0.000 2.561 228 F HA 0.321 4.676 4.527 -0.287 0.000 0.321 228 F C 0.391 176.178 175.800 -0.022 0.000 1.065 228 F CA -1.288 56.706 58.000 -0.010 0.000 0.934 228 F CB 0.949 39.966 39.000 0.027 0.000 1.215 228 F HN -0.198 nan 8.300 nan 0.000 0.471 229 D N 3.398 123.870 120.400 0.121 0.000 2.470 229 D HA 0.173 4.638 4.640 -0.292 0.000 0.226 229 D C 0.096 176.315 176.300 -0.135 0.000 1.196 229 D CA 0.137 54.129 54.000 -0.014 0.000 0.979 229 D CB 0.466 41.234 40.800 -0.053 0.000 1.059 229 D HN 0.384 nan 8.370 nan 0.000 0.515 230 L N 3.446 124.617 121.223 -0.088 0.000 2.450 230 L HA 0.026 4.191 4.340 -0.292 0.000 0.256 230 L C 0.045 176.618 176.870 -0.495 0.000 1.374 230 L CA -0.108 54.615 54.840 -0.196 0.000 1.210 230 L CB -1.281 40.818 42.059 0.068 0.000 1.394 230 L HN 0.248 nan 8.230 nan 0.000 0.438 231 N N -1.167 116.911 118.700 -1.037 0.000 2.521 231 N HA 0.186 4.751 4.740 -0.292 0.000 0.269 231 N C 0.077 175.044 175.510 -0.906 0.000 1.079 231 N CA -0.816 51.785 53.050 -0.748 0.000 0.980 231 N CB 0.506 38.820 38.487 -0.288 0.000 1.667 231 N HN -0.132 nan 8.380 nan 0.000 0.498 232 F N 0.403 120.126 119.950 -0.379 0.000 2.141 232 F HA -0.252 4.100 4.527 -0.292 0.000 0.300 232 F C 2.663 178.420 175.800 -0.073 0.000 1.079 232 F CA 1.885 59.872 58.000 -0.021 0.000 1.264 232 F CB -0.378 38.703 39.000 0.134 0.000 1.011 232 F HN 0.732 nan 8.300 nan 0.000 0.487 233 Q N 0.957 120.796 119.800 0.066 0.000 2.014 233 Q HA -0.190 3.975 4.340 -0.292 0.000 0.207 233 Q C 2.089 178.086 176.000 -0.005 0.000 0.993 233 Q CA 2.329 58.152 55.803 0.032 0.000 0.850 233 Q CB -0.777 27.965 28.738 0.006 0.000 0.916 233 Q HN 0.318 nan 8.270 nan 0.000 0.417 234 A N -0.993 121.779 122.820 -0.080 0.000 2.206 234 A HA 0.343 4.488 4.320 -0.292 0.000 0.211 234 A C 1.454 179.031 177.584 -0.012 0.000 1.158 234 A CA 0.919 52.923 52.037 -0.055 0.000 0.761 234 A CB -0.835 18.114 19.000 -0.085 0.000 0.801 234 A HN 0.926 nan 8.150 nan 0.000 0.473 235 G N -1.812 106.989 108.800 0.003 0.000 2.160 235 G HA2 -0.224 3.561 3.960 -0.292 0.000 0.244 235 G HA3 -0.224 3.561 3.960 -0.292 0.000 0.244 235 G C 0.267 175.326 174.900 0.265 0.000 1.022 235 G CA -0.181 45.017 45.100 0.163 0.000 0.741 235 G HN 0.881 nan 8.290 nan 0.000 0.508 236 F N -2.350 117.640 119.950 0.066 0.000 2.970 236 F HA -0.210 4.144 4.527 -0.288 0.000 0.251 236 F C 1.142 177.049 175.800 0.178 0.000 0.993 236 F CA 1.163 59.211 58.000 0.080 0.000 0.869 236 F CB -1.467 37.546 39.000 0.022 0.000 0.762 236 F HN 0.410 nan 8.300 nan 0.000 0.817 237 L N -0.070 121.301 121.223 0.246 0.000 2.352 237 L HA 0.491 4.656 4.340 -0.292 0.000 0.269 237 L C 0.726 177.715 176.870 0.198 0.000 1.034 237 L CA -1.140 53.851 54.840 0.251 0.000 0.806 237 L CB 1.375 43.513 42.059 0.131 0.000 1.244 237 L HN 0.181 nan 8.230 nan 0.000 0.447 238 M N 1.827 121.463 119.600 0.060 0.000 2.248 238 M HA 0.013 4.318 4.480 -0.292 0.000 0.343 238 M C -0.039 176.155 176.300 -0.176 0.000 1.243 238 M CA 0.348 55.442 55.300 -0.345 0.000 1.025 238 M CB 0.276 32.612 32.600 -0.440 0.000 1.759 238 M HN 0.388 nan 8.290 nan 0.000 0.452 239 K N 4.009 124.291 120.400 -0.197 0.000 2.485 239 K HA -0.047 4.098 4.320 -0.292 0.000 0.277 239 K C 0.747 177.289 176.600 -0.096 0.000 0.990 239 K CA 0.165 56.388 56.287 -0.106 0.000 0.994 239 K CB 0.556 33.001 32.500 -0.092 0.000 0.906 239 K HN 0.612 nan 8.250 nan 0.000 0.488 240 K N 2.332 122.696 120.400 -0.059 0.000 2.063 240 K HA -0.235 3.910 4.320 -0.292 0.000 0.208 240 K C 1.530 178.101 176.600 -0.048 0.000 1.048 240 K CA 1.903 58.162 56.287 -0.047 0.000 0.928 240 K CB -0.003 32.479 32.500 -0.030 0.000 0.713 240 K HN 0.486 nan 8.250 nan 0.000 0.442 241 E N 0.664 120.836 120.200 -0.046 0.000 2.077 241 E HA -0.153 4.022 4.350 -0.292 0.000 0.193 241 E C 1.985 178.555 176.600 -0.051 0.000 0.989 241 E CA 1.111 57.487 56.400 -0.040 0.000 0.800 241 E CB -0.390 29.289 29.700 -0.034 0.000 0.746 241 E HN 0.015 nan 8.360 nan 0.000 0.452 242 V N 1.211 121.080 119.914 -0.076 0.000 2.427 242 V HA -0.271 3.674 4.120 -0.292 0.000 0.248 242 V C 2.257 178.294 176.094 -0.095 0.000 1.051 242 V CA 1.885 64.126 62.300 -0.099 0.000 1.048 242 V CB -0.574 31.149 31.823 -0.167 0.000 0.666 242 V HN 0.275 nan 8.190 nan 0.000 0.456 243 Q N -0.464 119.279 119.800 -0.094 0.000 2.170 243 Q HA -0.202 3.963 4.340 -0.292 0.000 0.203 243 Q C 1.995 177.967 176.000 -0.047 0.000 0.976 243 Q CA 1.573 57.332 55.803 -0.074 0.000 0.858 243 Q CB -0.194 28.506 28.738 -0.063 0.000 0.907 243 Q HN 0.674 nan 8.270 nan 0.000 0.433 244 D N 0.924 121.300 120.400 -0.040 0.000 2.077 244 D HA -0.139 4.326 4.640 -0.292 0.000 0.196 244 D C 1.720 178.006 176.300 -0.024 0.000 0.986 244 D CA 1.014 54.998 54.000 -0.027 0.000 0.829 244 D CB -0.178 40.608 40.800 -0.023 0.000 0.983 244 D HN 0.296 nan 8.370 nan 0.000 0.453 245 E N 0.764 120.949 120.200 -0.026 0.000 2.114 245 E HA -0.208 3.967 4.350 -0.292 0.000 0.199 245 E C 1.906 178.497 176.600 -0.015 0.000 1.008 245 E CA 0.884 57.273 56.400 -0.019 0.000 0.810 245 E CB -0.021 29.666 29.700 -0.021 0.000 0.739 245 E HN 0.292 nan 8.360 nan 0.000 0.456 246 E N 0.922 121.109 120.200 -0.021 0.000 2.150 246 E HA -0.124 4.051 4.350 -0.292 0.000 0.193 246 E C 1.736 178.332 176.600 -0.006 0.000 0.985 246 E CA 0.648 57.041 56.400 -0.011 0.000 0.814 246 E CB -0.141 29.547 29.700 -0.020 0.000 0.752 246 E HN 0.270 nan 8.360 nan 0.000 0.466 247 K N 0.845 121.238 120.400 -0.012 0.000 2.444 247 K HA -0.105 4.039 4.320 -0.292 0.000 0.200 247 K C 1.056 177.651 176.600 -0.009 0.000 1.045 247 K CA 0.840 57.120 56.287 -0.010 0.000 0.934 247 K CB -0.049 32.443 32.500 -0.012 0.000 0.756 247 K HN 0.128 nan 8.250 nan 0.000 0.477 248 N N 0.303 119.000 118.700 -0.006 0.000 2.184 248 N HA 0.016 4.581 4.740 -0.292 0.000 0.206 248 N C -0.365 175.146 175.510 0.001 0.000 1.151 248 N CA 0.085 53.132 53.050 -0.005 0.000 0.878 248 N CB 0.669 39.154 38.487 -0.004 0.000 1.014 248 N HN -0.031 nan 8.380 nan 0.000 0.512 249 K N 1.603 122.008 120.400 0.008 0.000 2.172 249 K HA 0.150 4.294 4.320 -0.292 0.000 0.276 249 K C 1.077 177.686 176.600 0.015 0.000 1.013 249 K CA -0.216 56.087 56.287 0.027 0.000 0.913 249 K CB 2.555 35.081 32.500 0.044 0.000 1.055 249 K HN -0.001 nan 8.250 nan 0.000 0.461 250 K N 2.226 122.634 120.400 0.014 0.000 1.985 250 K HA -0.035 4.110 4.320 -0.292 0.000 0.210 250 K C 0.112 176.611 176.600 -0.168 0.000 1.047 250 K CA 1.272 57.498 56.287 -0.102 0.000 0.932 250 K CB 0.029 32.441 32.500 -0.146 0.000 0.716 250 K HN 0.320 nan 8.250 nan 0.000 0.439 251 F N 0.335 120.287 119.950 0.003 0.000 2.370 251 F HA 0.311 4.663 4.527 -0.292 0.000 0.319 251 F C 1.346 177.161 175.800 0.025 0.000 1.129 251 F CA -0.332 57.675 58.000 0.013 0.000 1.109 251 F CB 0.720 39.722 39.000 0.004 0.000 1.262 251 F HN 0.118 nan 8.300 nan 0.000 0.534 252 G N 0.362 109.323 108.800 0.270 0.000 2.508 252 G HA2 0.342 4.127 3.960 -0.292 0.000 0.278 252 G HA3 0.342 4.127 3.960 -0.292 0.000 0.278 252 G C 0.531 175.550 174.900 0.197 0.000 1.389 252 G CA -0.562 44.649 45.100 0.186 0.000 1.050 252 G HN 0.636 nan 8.290 nan 0.000 0.522 253 L N -0.504 120.841 121.223 0.202 0.000 2.298 253 L HA 0.233 4.398 4.340 -0.292 0.000 0.209 253 L C 1.340 178.424 176.870 0.357 0.000 1.084 253 L CA 0.969 55.982 54.840 0.287 0.000 0.816 253 L CB -0.116 42.129 42.059 0.311 0.000 0.967 253 L HN 0.677 nan 8.230 nan 0.000 0.460 254 S N -3.429 112.415 115.700 0.239 0.000 2.724 254 S HA 0.237 4.532 4.470 -0.292 0.000 0.278 254 S C 0.405 174.960 174.600 -0.076 0.000 1.190 254 S CA -0.528 57.754 58.200 0.137 0.000 0.860 254 S CB 1.347 64.671 63.200 0.206 0.000 1.206 254 S HN -0.266 nan 8.310 nan 0.000 0.507 255 V N 1.399 121.143 119.914 -0.284 0.000 2.261 255 V HA 0.007 3.952 4.120 -0.292 0.000 0.246 255 V C 2.724 178.364 176.094 -0.758 0.000 1.047 255 V CA 2.708 64.738 62.300 -0.449 0.000 1.015 255 V CB -1.483 30.110 31.823 -0.384 0.000 0.642 255 V HN 1.056 nan 8.190 nan 0.000 0.446 256 G N -1.602 106.120 108.800 -1.797 0.000 2.448 256 G HA2 -0.163 3.622 3.960 -0.292 0.000 0.218 256 G HA3 -0.163 3.622 3.960 -0.292 0.000 0.218 256 G C 0.789 175.284 174.900 -0.674 0.000 1.135 256 G CA 0.264 44.564 45.100 -1.334 0.000 0.784 256 G HN 0.677 nan 8.290 nan 0.000 0.543 257 H N -0.548 118.348 119.070 -0.290 0.000 2.452 257 H HA 0.257 4.638 4.556 -0.291 0.000 0.240 257 H C 1.209 176.475 175.328 -0.104 0.000 1.498 257 H CA -0.365 55.613 56.048 -0.116 0.000 1.142 257 H CB 0.130 29.947 29.762 0.092 0.000 1.599 257 H HN 0.635 nan 8.280 nan 0.000 0.527 258 H N -0.612 118.454 119.070 -0.007 0.000 2.529 258 H HA 0.051 4.430 4.556 -0.294 0.000 0.277 258 H C 0.913 176.266 175.328 0.042 0.000 0.999 258 H CA 0.174 56.227 56.048 0.009 0.000 1.256 258 H CB -0.002 29.732 29.762 -0.047 0.000 1.402 258 H HN 0.298 nan 8.280 nan 0.000 0.566 259 L N 0.393 121.435 121.223 -0.302 0.000 3.781 259 L HA -0.295 3.870 4.340 -0.292 0.000 0.426 259 L C 1.537 178.417 176.870 0.017 0.000 1.197 259 L CA 0.614 55.379 54.840 -0.126 0.000 0.907 259 L CB -2.051 39.997 42.059 -0.018 0.000 1.812 259 L HN 0.861 nan 8.230 nan 0.000 0.956 260 G N -1.375 107.544 108.800 0.197 0.000 2.220 260 G HA2 -0.325 3.459 3.960 -0.292 0.000 0.269 260 G HA3 -0.325 3.459 3.960 -0.292 0.000 0.269 260 G C 0.548 175.538 174.900 0.152 0.000 0.977 260 G CA 1.186 46.425 45.100 0.232 0.000 0.634 260 G HN 0.529 nan 8.290 nan 0.000 0.539 261 K N 0.232 120.717 120.400 0.142 0.000 2.502 261 K HA 0.638 4.783 4.320 -0.292 0.000 0.252 261 K C 0.583 177.214 176.600 0.052 0.000 1.043 261 K CA -0.368 55.949 56.287 0.050 0.000 0.999 261 K CB 0.598 33.109 32.500 0.019 0.000 1.343 261 K HN 0.102 nan 8.250 nan 0.000 0.513 262 S N 0.723 116.399 115.700 -0.040 0.000 2.572 262 S HA 0.136 4.430 4.470 -0.292 0.000 0.279 262 S C 0.268 174.993 174.600 0.208 0.000 1.341 262 S CA -0.352 57.840 58.200 -0.012 0.000 1.043 262 S CB 0.050 63.085 63.200 -0.275 0.000 0.887 262 S HN 0.267 nan 8.310 nan 0.000 0.516 263 I N 4.780 125.480 120.570 0.216 0.000 2.312 263 I HA 0.232 4.227 4.170 -0.292 0.000 0.291 263 I C -1.899 174.373 176.117 0.259 0.000 1.031 263 I CA -2.375 59.054 61.300 0.215 0.000 1.293 263 I CB 0.834 38.887 38.000 0.087 0.000 1.403 263 I HN 0.360 nan 8.210 nan 0.000 0.484 264 P HA -0.060 nan 4.420 nan 0.000 0.260 264 P C -0.123 177.139 177.300 -0.063 0.000 1.172 264 P CA 0.066 63.081 63.100 -0.142 0.000 0.760 264 P CB 0.048 31.636 31.700 -0.186 0.000 0.773 265 T N 3.538 118.034 114.554 -0.097 0.000 2.891 265 T HA -0.082 4.092 4.350 -0.292 0.000 0.296 265 T C 0.541 175.232 174.700 -0.016 0.000 1.025 265 T CA 0.570 62.656 62.100 -0.023 0.000 1.149 265 T CB -0.584 68.266 68.868 -0.031 0.000 1.007 265 T HN 0.508 nan 8.240 nan 0.000 0.528 266 D N 1.882 122.296 120.400 0.023 0.000 2.692 266 D HA -0.185 4.280 4.640 -0.292 0.000 0.233 266 D C 1.077 177.392 176.300 0.025 0.000 1.172 266 D CA 0.569 54.590 54.000 0.036 0.000 0.636 266 D CB -1.036 39.783 40.800 0.031 0.000 1.028 266 D HN 0.735 nan 8.370 nan 0.000 0.419 267 N N 0.168 118.887 118.700 0.032 0.000 2.223 267 N HA -0.188 4.376 4.740 -0.292 0.000 0.185 267 N C 1.261 176.786 175.510 0.024 0.000 1.016 267 N CA 1.329 54.397 53.050 0.030 0.000 0.863 267 N CB 0.211 38.732 38.487 0.057 0.000 0.983 267 N HN 0.161 nan 8.380 nan 0.000 0.429 268 Q N -0.713 119.133 119.800 0.076 0.000 2.247 268 Q HA 0.268 4.433 4.340 -0.292 0.000 0.204 268 Q C 0.947 176.992 176.000 0.075 0.000 0.872 268 Q CA 0.114 55.977 55.803 0.100 0.000 0.951 268 Q CB 0.805 29.670 28.738 0.212 0.000 1.099 268 Q HN 0.563 nan 8.270 nan 0.000 0.501 269 I N -1.026 119.576 120.570 0.054 0.000 4.433 269 I HA 0.093 4.088 4.170 -0.292 0.000 0.322 269 I C 0.122 176.259 176.117 0.032 0.000 1.284 269 I CA 0.255 61.584 61.300 0.047 0.000 1.269 269 I CB 0.707 38.743 38.000 0.061 0.000 1.219 269 I HN -0.217 nan 8.210 nan 0.000 0.436 270 K N 1.571 121.984 120.400 0.021 0.000 2.371 270 K HA 0.672 4.817 4.320 -0.292 0.000 0.251 270 K C -0.489 176.112 176.600 0.001 0.000 0.934 270 K CA -0.402 55.893 56.287 0.013 0.000 0.798 270 K CB 2.690 35.195 32.500 0.009 0.000 1.204 270 K HN -0.034 nan 8.250 nan 0.000 0.427 271 A N 1.607 124.431 122.820 0.006 0.000 2.296 271 A HA 0.549 4.693 4.320 -0.292 0.000 0.276 271 A C -0.110 177.469 177.584 -0.008 0.000 1.356 271 A CA 0.201 52.242 52.037 0.005 0.000 0.825 271 A CB -0.051 18.959 19.000 0.017 0.000 1.308 271 A HN 0.830 nan 8.150 nan 0.000 0.515 272 R N -1.492 119.005 120.500 -0.005 0.000 1.827 272 R HA -0.111 4.054 4.340 -0.292 0.000 0.385 272 R C -0.669 175.586 176.300 -0.074 0.000 1.215 272 R CA 1.471 57.553 56.100 -0.031 0.000 0.985 272 R CB -1.596 28.685 30.300 -0.032 0.000 2.989 272 R HN 1.038 nan 8.270 nan 0.000 0.489 273 K N 0.000 120.330 120.400 -0.116 0.000 2.780 273 K HA 0.000 4.145 4.320 -0.292 0.000 0.191 273 K CA 0.000 56.121 56.287 -0.277 0.000 0.838 273 K CB 0.000 32.367 32.500 -0.222 0.000 1.064 273 K HN 0.000 nan 8.250 nan 0.000 0.543