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 1mss_1_A DATA FIRST_RESID 2 DATA SEQUENCE SKPQPIAAAN WKCNGSQQSL SELIDLFNST SINHDVQCVV ASTSSHLAMT DATA SEQUENCE KERLSHPKFV IAAQNAGNAD AXXXXXXXLA SLKDFGVNWI VLGHSERRAY DATA SEQUENCE YGETNEIVAD KVAAAVASGF MVIACIGETL QERESGRTAV VVLTQIAAIA DATA SEQUENCE KKLKKADWAK VVIAYEPVWA IGTGKVATPQ QAQEAHALIR SWVSSKIGAD DATA SEQUENCE VAGELRILYG GSVNGKNART LYQQRDVNGF LVGGASLKPE FVDIIKATQ 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.611 174.600 0.018 0.000 1.055 2 S CA 0.000 58.208 58.200 0.014 0.000 1.107 2 S CB 0.000 63.213 63.200 0.022 0.000 0.593 3 K N 2.095 122.508 120.400 0.021 0.000 2.326 3 K HA 0.485 4.923 4.320 0.197 0.000 0.275 3 K C -2.243 174.390 176.600 0.056 0.000 1.018 3 K CA -1.217 55.086 56.287 0.028 0.000 0.962 3 K CB -0.175 32.335 32.500 0.017 0.000 0.953 3 K HN 0.374 nan 8.250 nan 0.000 0.475 4 P HA -0.096 nan 4.420 nan 0.000 0.280 4 P C -0.838 176.519 177.300 0.094 0.000 1.278 4 P CA -0.446 62.698 63.100 0.073 0.000 0.787 4 P CB 0.370 32.117 31.700 0.077 0.000 1.163 5 Q N 0.829 120.685 119.800 0.093 0.000 2.271 5 Q HA 0.123 4.582 4.340 0.197 0.000 0.273 5 Q C -2.048 174.017 176.000 0.108 0.000 1.051 5 Q CA -1.588 54.270 55.803 0.092 0.000 0.901 5 Q CB -0.026 28.757 28.738 0.074 0.000 1.174 5 Q HN 0.202 nan 8.270 nan 0.000 0.385 6 P HA 0.111 nan 4.420 nan 0.000 0.271 6 P C -0.700 176.636 177.300 0.060 0.000 1.244 6 P CA 0.325 63.502 63.100 0.128 0.000 0.793 6 P CB 0.570 32.333 31.700 0.106 0.000 0.984 7 I N -0.173 120.436 120.570 0.065 0.000 2.586 7 I HA 0.426 4.714 4.170 0.197 0.000 0.288 7 I C -0.703 175.443 176.117 0.048 0.000 1.147 7 I CA -0.821 60.497 61.300 0.029 0.000 1.047 7 I CB 2.056 40.115 38.000 0.099 0.000 1.244 7 I HN 0.228 nan 8.210 nan 0.000 0.429 8 A N 5.398 128.202 122.820 -0.026 0.000 2.316 8 A HA 0.876 5.314 4.320 0.197 0.000 0.324 8 A C -0.280 177.410 177.584 0.176 0.000 1.375 8 A CA -0.391 51.683 52.037 0.061 0.000 0.882 8 A CB 0.670 19.576 19.000 -0.156 0.000 1.152 8 A HN 0.733 nan 8.150 nan 0.000 0.512 9 A N 1.877 124.858 122.820 0.269 0.000 2.330 9 A HA 0.821 5.259 4.320 0.197 0.000 0.327 9 A C 0.166 177.856 177.584 0.177 0.000 1.155 9 A CA -0.025 52.122 52.037 0.184 0.000 0.803 9 A CB 1.107 20.172 19.000 0.108 0.000 1.208 9 A HN 1.930 nan 8.150 nan 0.000 0.477 10 A N 2.178 124.951 122.820 -0.079 0.000 2.258 10 A HA 0.579 5.017 4.320 0.197 0.000 0.316 10 A C -0.239 177.315 177.584 -0.050 0.000 1.279 10 A CA -0.582 51.298 52.037 -0.262 0.000 0.876 10 A CB -0.008 18.596 19.000 -0.660 0.000 1.170 10 A HN 0.779 nan 8.150 nan 0.000 0.520 11 N N 2.290 120.979 118.700 -0.018 0.000 2.645 11 N HA 0.279 5.137 4.740 0.197 0.000 0.233 11 N C -1.043 174.470 175.510 0.004 0.000 1.058 11 N CA -0.176 52.866 53.050 -0.013 0.000 0.942 11 N CB 0.117 38.554 38.487 -0.084 0.000 1.210 11 N HN 0.703 nan 8.380 nan 0.000 0.512 12 W N 3.840 125.063 121.300 -0.128 0.000 2.316 12 W HA 0.413 5.183 4.660 0.184 0.000 0.321 12 W C -0.226 176.202 176.519 -0.151 0.000 1.203 12 W CA -0.263 56.996 57.345 -0.143 0.000 1.214 12 W CB 0.661 30.030 29.460 -0.151 0.000 1.169 12 W HN 0.241 nan 8.180 nan 0.000 0.561 13 K N 3.690 123.591 120.400 -0.832 0.000 2.409 13 K HA 0.505 4.944 4.320 0.197 0.000 0.252 13 K C 1.047 176.927 176.600 -1.201 0.000 1.036 13 K CA -0.354 55.491 56.287 -0.738 0.000 0.871 13 K CB 0.902 33.137 32.500 -0.441 0.000 1.374 13 K HN 0.654 nan 8.250 nan 0.000 0.459 14 C N 1.019 119.941 119.300 -0.630 0.000 2.359 14 C HA -0.222 4.356 4.460 0.197 0.000 0.279 14 C C 1.667 176.397 174.990 -0.434 0.000 1.191 14 C CA 2.217 60.973 59.018 -0.436 0.000 1.764 14 C CB -1.748 25.890 27.740 -0.170 0.000 2.026 14 C HN 1.003 nan 8.230 nan 0.000 0.442 15 N N 0.901 119.403 118.700 -0.330 0.000 2.738 15 N HA 0.351 5.210 4.740 0.197 0.000 0.220 15 N C 0.112 175.460 175.510 -0.271 0.000 1.546 15 N CA 0.902 53.812 53.050 -0.234 0.000 0.924 15 N CB -0.543 37.847 38.487 -0.161 0.000 1.271 15 N HN 0.840 nan 8.380 nan 0.000 0.504 16 G N -0.797 107.762 108.800 -0.401 0.000 2.566 16 G HA2 0.444 4.522 3.960 0.197 0.000 0.311 16 G HA3 0.444 4.522 3.960 0.197 0.000 0.311 16 G C -0.537 174.435 174.900 0.121 0.000 1.322 16 G CA -0.742 44.197 45.100 -0.268 0.000 0.969 16 G HN 0.355 nan 8.290 nan 0.000 0.490 17 S N 1.088 116.928 115.700 0.233 0.000 2.603 17 S HA 0.109 4.697 4.470 0.197 0.000 0.268 17 S C 1.329 176.147 174.600 0.363 0.000 1.317 17 S CA -0.046 58.316 58.200 0.270 0.000 1.012 17 S CB 1.737 65.021 63.200 0.141 0.000 0.926 17 S HN 0.710 nan 8.310 nan 0.000 0.539 18 Q N 0.612 120.598 119.800 0.309 0.000 2.119 18 Q HA -0.159 4.299 4.340 0.197 0.000 0.201 18 Q C 2.015 178.040 176.000 0.042 0.000 0.972 18 Q CA 1.735 57.675 55.803 0.227 0.000 0.847 18 Q CB -0.250 28.600 28.738 0.188 0.000 0.903 18 Q HN 0.872 nan 8.270 nan 0.000 0.433 19 Q N -0.459 119.368 119.800 0.045 0.000 2.079 19 Q HA -0.088 4.370 4.340 0.197 0.000 0.200 19 Q C 2.176 178.157 176.000 -0.031 0.000 0.974 19 Q CA 1.882 57.683 55.803 -0.004 0.000 0.840 19 Q CB -0.020 28.722 28.738 0.008 0.000 0.898 19 Q HN 0.302 nan 8.270 nan 0.000 0.430 20 S N 0.713 116.424 115.700 0.017 0.000 2.368 20 S HA -0.123 4.465 4.470 0.197 0.000 0.225 20 S C 1.730 176.273 174.600 -0.095 0.000 1.030 20 S CA 0.876 59.086 58.200 0.017 0.000 0.999 20 S CB -0.388 62.889 63.200 0.129 0.000 0.844 20 S HN 0.305 nan 8.310 nan 0.000 0.459 21 L N 1.171 122.267 121.223 -0.212 0.000 2.083 21 L HA -0.116 4.342 4.340 0.197 0.000 0.209 21 L C 2.631 179.251 176.870 -0.416 0.000 1.083 21 L CA 1.376 55.862 54.840 -0.590 0.000 0.752 21 L CB -0.674 40.694 42.059 -1.152 0.000 0.899 21 L HN 0.371 nan 8.230 nan 0.000 0.433 22 S N -0.082 115.460 115.700 -0.262 0.000 2.354 22 S HA -0.256 4.332 4.470 0.197 0.000 0.219 22 S C 1.691 176.157 174.600 -0.225 0.000 1.035 22 S CA 1.826 59.902 58.200 -0.207 0.000 1.037 22 S CB -0.146 62.979 63.200 -0.125 0.000 0.956 22 S HN 0.485 nan 8.310 nan 0.000 0.428 23 E N 0.710 120.800 120.200 -0.184 0.000 2.086 23 E HA -0.177 4.291 4.350 0.197 0.000 0.200 23 E C 2.198 178.628 176.600 -0.283 0.000 1.012 23 E CA 1.417 57.711 56.400 -0.178 0.000 0.812 23 E CB -0.341 29.289 29.700 -0.117 0.000 0.743 23 E HN 0.445 nan 8.360 nan 0.000 0.453 24 L N 0.496 121.487 121.223 -0.387 0.000 2.012 24 L HA -0.232 4.226 4.340 0.197 0.000 0.210 24 L C 2.554 178.776 176.870 -1.079 0.000 1.073 24 L CA 1.311 55.726 54.840 -0.708 0.000 0.748 24 L CB -0.509 41.141 42.059 -0.681 0.000 0.891 24 L HN 0.218 nan 8.230 nan 0.000 0.431 25 I N -0.064 120.064 120.570 -0.736 0.000 2.208 25 I HA -0.339 3.949 4.170 0.197 0.000 0.245 25 I C 2.170 178.065 176.117 -0.369 0.000 1.097 25 I CA 1.335 62.303 61.300 -0.553 0.000 1.363 25 I CB -0.391 37.411 38.000 -0.331 0.000 1.051 25 I HN 0.289 nan 8.210 nan 0.000 0.413 26 D N 0.623 120.851 120.400 -0.286 0.000 2.117 26 D HA -0.175 4.583 4.640 0.197 0.000 0.197 26 D C 2.246 178.470 176.300 -0.128 0.000 0.987 26 D CA 1.084 54.983 54.000 -0.168 0.000 0.829 26 D CB -0.308 40.414 40.800 -0.129 0.000 0.961 26 D HN 0.306 nan 8.370 nan 0.000 0.460 27 L N 0.158 121.270 121.223 -0.185 0.000 1.989 27 L HA -0.213 4.245 4.340 0.197 0.000 0.211 27 L C 2.366 179.312 176.870 0.126 0.000 1.071 27 L CA 1.273 56.083 54.840 -0.051 0.000 0.749 27 L CB -0.229 41.787 42.059 -0.072 0.000 0.890 27 L HN -0.065 nan 8.230 nan 0.000 0.431 28 F N 0.409 120.294 119.950 -0.109 0.000 2.126 28 F HA -0.240 4.409 4.527 0.203 0.000 0.299 28 F C 2.553 178.268 175.800 -0.140 0.000 1.096 28 F CA 0.981 58.846 58.000 -0.225 0.000 1.255 28 F CB -1.636 36.988 39.000 -0.628 0.000 0.997 28 F HN 0.249 nan 8.300 nan 0.000 0.479 29 N N 0.230 118.963 118.700 0.055 0.000 2.120 29 N HA -0.162 4.696 4.740 0.197 0.000 0.188 29 N C 2.087 177.652 175.510 0.092 0.000 1.024 29 N CA 1.789 54.874 53.050 0.059 0.000 0.852 29 N CB -0.741 37.729 38.487 -0.028 0.000 1.003 29 N HN 0.347 nan 8.380 nan 0.000 0.424 30 S N -0.689 115.054 115.700 0.072 0.000 2.515 30 S HA 0.021 4.609 4.470 0.197 0.000 0.231 30 S C 0.802 175.468 174.600 0.109 0.000 0.987 30 S CA 0.148 58.386 58.200 0.062 0.000 0.936 30 S CB -0.364 62.857 63.200 0.035 0.000 0.766 30 S HN 0.067 nan 8.310 nan 0.000 0.528 31 T N 2.413 117.080 114.554 0.189 0.000 2.897 31 T HA 0.397 4.865 4.350 0.197 0.000 0.294 31 T C -0.251 174.625 174.700 0.294 0.000 1.004 31 T CA -0.187 62.041 62.100 0.214 0.000 1.106 31 T CB 1.414 70.414 68.868 0.220 0.000 0.949 31 T HN 0.227 nan 8.240 nan 0.000 0.520 32 S N 2.053 117.879 115.700 0.211 0.000 2.442 32 S HA 0.591 5.179 4.470 0.197 0.000 0.297 32 S C -0.444 174.282 174.600 0.210 0.000 1.131 32 S CA -0.800 57.526 58.200 0.210 0.000 1.092 32 S CB -0.030 63.236 63.200 0.110 0.000 0.998 32 S HN 0.529 nan 8.310 nan 0.000 0.478 33 I N 4.921 125.641 120.570 0.250 0.000 2.495 33 I HA 0.310 4.598 4.170 0.197 0.000 0.277 33 I C 0.167 176.344 176.117 0.100 0.000 1.045 33 I CA -0.331 61.053 61.300 0.141 0.000 1.135 33 I CB 1.247 39.256 38.000 0.015 0.000 1.241 33 I HN 0.632 nan 8.210 nan 0.000 0.469 34 N N 3.422 122.197 118.700 0.126 0.000 2.322 34 N HA 0.022 4.881 4.740 0.197 0.000 0.194 34 N C 0.229 175.807 175.510 0.113 0.000 1.126 34 N CA -0.106 53.002 53.050 0.097 0.000 0.845 34 N CB 0.247 38.784 38.487 0.084 0.000 0.976 34 N HN 0.594 nan 8.380 nan 0.000 0.475 35 H N -1.111 117.958 119.070 -0.003 0.000 2.651 35 H HA 0.264 4.937 4.556 0.195 0.000 0.353 35 H C -1.015 174.299 175.328 -0.023 0.000 1.178 35 H CA -0.686 55.352 56.048 -0.017 0.000 1.224 35 H CB 0.968 30.710 29.762 -0.034 0.000 1.702 35 H HN -0.169 nan 8.280 nan 0.000 0.550 36 D N 1.568 121.957 120.400 -0.020 0.000 2.398 36 D HA 0.243 5.001 4.640 0.197 0.000 0.250 36 D C -0.855 175.361 176.300 -0.140 0.000 1.287 36 D CA 0.128 54.084 54.000 -0.073 0.000 0.992 36 D CB -0.511 40.297 40.800 0.014 0.000 1.071 36 D HN 0.404 nan 8.370 nan 0.000 0.514 37 V N 3.386 123.124 119.914 -0.293 0.000 3.012 37 V HA 0.452 4.690 4.120 0.197 0.000 0.307 37 V C -1.649 174.282 176.094 -0.271 0.000 1.166 37 V CA -0.811 61.319 62.300 -0.283 0.000 0.974 37 V CB 2.291 33.851 31.823 -0.438 0.000 1.040 37 V HN 0.378 nan 8.190 nan 0.000 0.428 38 Q N 4.782 124.451 119.800 -0.218 0.000 2.431 38 Q HA 0.519 4.977 4.340 0.197 0.000 0.249 38 Q C -0.905 174.859 176.000 -0.394 0.000 1.025 38 Q CA -0.133 55.511 55.803 -0.266 0.000 0.835 38 Q CB 0.716 29.364 28.738 -0.150 0.000 1.207 38 Q HN 0.922 nan 8.270 nan 0.000 0.490 39 C N 2.765 121.696 119.300 -0.616 0.000 2.466 39 C HA 0.840 5.418 4.460 0.197 0.000 0.379 39 C C -0.248 174.354 174.990 -0.645 0.000 1.251 39 C CA -0.699 57.816 59.018 -0.839 0.000 2.263 39 C CB 0.464 27.026 27.740 -1.963 0.000 2.511 39 C HN 0.669 nan 8.230 nan 0.000 0.573 40 V N 2.466 122.146 119.914 -0.389 0.000 2.851 40 V HA 0.467 4.705 4.120 0.197 0.000 0.307 40 V C -0.750 175.329 176.094 -0.026 0.000 1.129 40 V CA -0.476 61.677 62.300 -0.245 0.000 0.932 40 V CB 1.866 33.477 31.823 -0.353 0.000 1.024 40 V HN 0.638 nan 8.190 nan 0.000 0.426 41 V N 3.527 123.474 119.914 0.055 0.000 2.326 41 V HA 0.746 4.985 4.120 0.197 0.000 0.281 41 V C 0.455 176.598 176.094 0.080 0.000 1.015 41 V CA -0.388 61.969 62.300 0.094 0.000 0.823 41 V CB 1.486 33.407 31.823 0.163 0.000 1.009 41 V HN 1.039 nan 8.190 nan 0.000 0.436 42 A N 3.968 126.837 122.820 0.081 0.000 2.310 42 A HA 0.879 5.318 4.320 0.197 0.000 0.299 42 A C 0.090 177.757 177.584 0.138 0.000 1.147 42 A CA -0.232 51.870 52.037 0.107 0.000 0.818 42 A CB 1.337 20.392 19.000 0.092 0.000 1.096 42 A HN 0.861 nan 8.150 nan 0.000 0.495 43 S N 0.420 116.209 115.700 0.149 0.000 2.550 43 S HA 0.662 5.251 4.470 0.197 0.000 0.270 43 S C 0.073 174.781 174.600 0.180 0.000 1.145 43 S CA 0.047 58.377 58.200 0.216 0.000 0.852 43 S CB 1.008 64.316 63.200 0.180 0.000 1.119 43 S HN 1.531 nan 8.310 nan 0.000 0.465 44 T N 1.349 116.040 114.554 0.227 0.000 2.701 44 T HA 0.234 4.702 4.350 0.197 0.000 0.303 44 T C 1.832 176.620 174.700 0.147 0.000 1.030 44 T CA 0.259 62.448 62.100 0.148 0.000 1.010 44 T CB 0.163 69.112 68.868 0.135 0.000 1.007 44 T HN 1.136 nan 8.240 nan 0.000 0.532 45 S N 0.842 116.586 115.700 0.073 0.000 2.359 45 S HA -0.204 4.384 4.470 0.197 0.000 0.224 45 S C 2.217 176.836 174.600 0.031 0.000 1.035 45 S CA 1.386 59.596 58.200 0.018 0.000 1.018 45 S CB -1.519 61.667 63.200 -0.023 0.000 0.876 45 S HN 1.050 nan 8.310 nan 0.000 0.448 46 S N 0.973 116.729 115.700 0.093 0.000 2.465 46 S HA -0.128 4.460 4.470 0.197 0.000 0.241 46 S C 1.225 175.763 174.600 -0.102 0.000 1.000 46 S CA 1.274 59.491 58.200 0.028 0.000 0.964 46 S CB -0.668 62.573 63.200 0.069 0.000 0.763 46 S HN 0.799 nan 8.310 nan 0.000 0.512 47 H N -0.534 118.570 119.070 0.057 0.000 3.046 47 H HA 0.470 5.145 4.556 0.199 0.000 0.262 47 H C 1.594 176.909 175.328 -0.022 0.000 1.044 47 H CA -0.202 55.844 56.048 -0.003 0.000 1.209 47 H CB -0.022 29.697 29.762 -0.072 0.000 1.507 47 H HN 0.153 nan 8.280 nan 0.000 0.507 48 L N 0.342 121.619 121.223 0.090 0.000 2.021 48 L HA -0.309 4.150 4.340 0.197 0.000 0.215 48 L C 2.507 179.462 176.870 0.141 0.000 1.074 48 L CA 1.524 56.405 54.840 0.068 0.000 0.760 48 L CB -0.388 41.634 42.059 -0.062 0.000 0.889 48 L HN 0.416 nan 8.230 nan 0.000 0.433 49 A N -0.561 122.305 122.820 0.077 0.000 1.877 49 A HA -0.304 4.135 4.320 0.197 0.000 0.216 49 A C 2.290 179.965 177.584 0.151 0.000 1.186 49 A CA 2.125 54.299 52.037 0.227 0.000 0.620 49 A CB -0.590 18.472 19.000 0.103 0.000 0.822 49 A HN 0.498 nan 8.150 nan 0.000 0.443 50 M N -0.320 119.307 119.600 0.045 0.000 2.084 50 M HA -0.177 4.421 4.480 0.197 0.000 0.259 50 M C 2.359 178.657 176.300 -0.003 0.000 1.072 50 M CA 2.830 58.129 55.300 -0.001 0.000 1.107 50 M CB -0.636 31.934 32.600 -0.049 0.000 1.299 50 M HN 0.503 nan 8.290 nan 0.000 0.413 51 T N -0.111 114.435 114.554 -0.013 0.000 2.897 51 T HA -0.195 4.273 4.350 0.197 0.000 0.271 51 T C 1.870 176.579 174.700 0.015 0.000 1.084 51 T CA 1.644 63.722 62.100 -0.036 0.000 1.123 51 T CB -0.430 68.400 68.868 -0.064 0.000 0.865 51 T HN 0.386 nan 8.240 nan 0.000 0.496 52 K N 0.714 121.160 120.400 0.078 0.000 2.155 52 K HA 0.014 4.453 4.320 0.197 0.000 0.203 52 K C 2.183 178.787 176.600 0.006 0.000 1.052 52 K CA 1.147 57.480 56.287 0.077 0.000 0.948 52 K CB -0.235 32.378 32.500 0.188 0.000 0.728 52 K HN 0.603 nan 8.250 nan 0.000 0.448 53 E N 0.096 120.302 120.200 0.010 0.000 2.318 53 E HA -0.036 4.433 4.350 0.197 0.000 0.193 53 E C 1.391 177.973 176.600 -0.031 0.000 0.998 53 E CA 0.239 56.629 56.400 -0.017 0.000 0.859 53 E CB 0.422 30.119 29.700 -0.005 0.000 0.812 53 E HN 0.189 nan 8.360 nan 0.000 0.492 54 R N -0.272 120.204 120.500 -0.038 0.000 2.250 54 R HA 0.130 4.588 4.340 0.197 0.000 0.194 54 R C 0.411 176.674 176.300 -0.063 0.000 0.927 54 R CA -0.314 55.751 56.100 -0.058 0.000 1.052 54 R CB 0.267 30.520 30.300 -0.078 0.000 1.055 54 R HN 0.008 nan 8.270 nan 0.000 0.537 55 L N 2.391 123.583 121.223 -0.052 0.000 2.433 55 L HA 0.013 4.471 4.340 0.197 0.000 0.275 55 L C 0.922 177.781 176.870 -0.019 0.000 1.128 55 L CA 0.596 55.407 54.840 -0.047 0.000 0.875 55 L CB 1.158 43.206 42.059 -0.019 0.000 1.171 55 L HN 0.066 nan 8.230 nan 0.000 0.463 56 S N 2.342 118.031 115.700 -0.018 0.000 2.604 56 S HA 0.115 4.703 4.470 0.197 0.000 0.235 56 S C 0.758 175.380 174.600 0.036 0.000 1.043 56 S CA -0.284 57.915 58.200 -0.001 0.000 0.997 56 S CB -0.383 62.801 63.200 -0.027 0.000 0.956 56 S HN 0.700 nan 8.310 nan 0.000 0.535 57 H N 4.261 123.309 119.070 -0.037 0.000 3.094 57 H HA 0.146 4.824 4.556 0.203 0.000 0.320 57 H C -1.753 173.652 175.328 0.129 0.000 1.000 57 H CA -0.354 55.718 56.048 0.039 0.000 1.413 57 H CB 1.254 31.011 29.762 -0.008 0.000 1.405 57 H HN 0.154 nan 8.280 nan 0.000 0.586 58 P HA -0.064 nan 4.420 nan 0.000 0.221 58 P C 0.809 178.278 177.300 0.282 0.000 1.150 58 P CA 1.103 64.322 63.100 0.199 0.000 0.800 58 P CB 0.430 32.162 31.700 0.053 0.000 0.787 59 K N -1.091 119.621 120.400 0.520 0.000 2.458 59 K HA 0.161 4.599 4.320 0.197 0.000 0.194 59 K C 0.016 176.542 176.600 -0.124 0.000 1.024 59 K CA 0.109 56.459 56.287 0.105 0.000 1.108 59 K CB -0.149 32.321 32.500 -0.050 0.000 0.846 59 K HN 0.220 nan 8.250 nan 0.000 0.518 60 F N 0.479 120.410 119.950 -0.032 0.000 2.492 60 F HA 0.285 4.936 4.527 0.207 0.000 0.327 60 F C 0.320 176.055 175.800 -0.108 0.000 1.079 60 F CA -1.247 56.693 58.000 -0.101 0.000 0.967 60 F CB 1.547 40.517 39.000 -0.048 0.000 1.169 60 F HN -0.300 nan 8.300 nan 0.000 0.472 61 V N 0.688 120.572 119.914 -0.049 0.000 3.040 61 V HA 0.673 4.911 4.120 0.197 0.000 0.312 61 V C -0.683 175.363 176.094 -0.080 0.000 1.115 61 V CA -1.077 61.144 62.300 -0.131 0.000 0.998 61 V CB 2.039 33.620 31.823 -0.403 0.000 1.042 61 V HN 0.611 nan 8.190 nan 0.000 0.433 62 I N 1.919 122.486 120.570 -0.005 0.000 2.498 62 I HA 0.858 5.147 4.170 0.197 0.000 0.301 62 I C 0.384 176.578 176.117 0.129 0.000 0.984 62 I CA -0.287 61.055 61.300 0.070 0.000 1.204 62 I CB 1.834 39.903 38.000 0.116 0.000 1.362 62 I HN 1.074 nan 8.210 nan 0.000 0.471 63 A N 3.989 126.907 122.820 0.164 0.000 2.498 63 A HA 0.925 5.363 4.320 0.197 0.000 0.298 63 A C -0.801 176.914 177.584 0.218 0.000 1.075 63 A CA -0.505 51.688 52.037 0.261 0.000 0.714 63 A CB 1.466 20.653 19.000 0.312 0.000 1.299 63 A HN 0.769 nan 8.150 nan 0.000 0.407 64 A N 0.402 123.366 122.820 0.240 0.000 2.298 64 A HA 0.802 5.240 4.320 0.197 0.000 0.302 64 A C -0.338 177.316 177.584 0.117 0.000 1.177 64 A CA -0.499 51.636 52.037 0.163 0.000 0.912 64 A CB 0.669 19.764 19.000 0.158 0.000 1.331 64 A HN 0.808 nan 8.150 nan 0.000 0.504 65 Q N -0.553 119.283 119.800 0.058 0.000 2.263 65 Q HA 0.451 4.909 4.340 0.197 0.000 0.266 65 Q C -1.024 174.960 176.000 -0.027 0.000 1.002 65 Q CA -0.401 55.414 55.803 0.019 0.000 0.790 65 Q CB 1.515 30.254 28.738 0.001 0.000 1.272 65 Q HN 0.851 nan 8.270 nan 0.000 0.435 66 N N -0.390 118.287 118.700 -0.039 0.000 2.979 66 N HA -0.183 4.675 4.740 0.197 0.000 0.234 66 N C -0.526 174.931 175.510 -0.089 0.000 0.938 66 N CA 0.416 53.423 53.050 -0.072 0.000 0.961 66 N CB -0.668 37.752 38.487 -0.110 0.000 1.089 66 N HN 0.650 nan 8.380 nan 0.000 0.576 67 A N 0.367 123.130 122.820 -0.096 0.000 2.491 67 A HA 0.572 5.010 4.320 0.197 0.000 0.261 67 A C 1.364 178.859 177.584 -0.148 0.000 1.101 67 A CA 0.874 52.836 52.037 -0.125 0.000 0.772 67 A CB 0.363 19.271 19.000 -0.152 0.000 1.043 67 A HN 0.439 nan 8.150 nan 0.000 0.501 68 G N 1.854 110.584 108.800 -0.118 0.000 2.881 68 G HA2 -0.006 4.072 3.960 0.197 0.000 0.198 68 G HA3 -0.006 4.072 3.960 0.197 0.000 0.198 68 G C 0.722 175.563 174.900 -0.098 0.000 1.081 68 G CA -0.058 44.977 45.100 -0.107 0.000 0.787 68 G HN 0.776 nan 8.290 nan 0.000 0.622 69 N N 1.591 120.245 118.700 -0.077 0.000 2.293 69 N HA 0.085 4.943 4.740 0.197 0.000 0.253 69 N C 1.637 177.107 175.510 -0.066 0.000 1.248 69 N CA 0.545 53.560 53.050 -0.059 0.000 0.845 69 N CB 1.388 39.848 38.487 -0.044 0.000 1.073 69 N HN 0.129 nan 8.380 nan 0.000 0.464 70 A N 4.068 126.859 122.820 -0.049 0.000 1.933 70 A HA -0.180 4.259 4.320 0.197 0.000 0.218 70 A C 1.644 179.216 177.584 -0.021 0.000 1.175 70 A CA 1.598 53.611 52.037 -0.039 0.000 0.628 70 A CB -0.230 18.756 19.000 -0.023 0.000 0.814 70 A HN 0.782 nan 8.150 nan 0.000 0.444 71 D N 0.094 120.485 120.400 -0.014 0.000 2.117 71 D HA 0.134 4.893 4.640 0.197 0.000 0.198 71 D C 1.473 177.774 176.300 0.002 0.000 0.982 71 D CA 1.096 55.096 54.000 0.000 0.000 0.828 71 D CB -0.526 40.274 40.800 -0.001 0.000 0.967 71 D HN 0.481 nan 8.370 nan 0.000 0.464 81 A N 0.790 123.676 122.820 0.111 0.000 1.927 81 A HA -0.230 4.208 4.320 0.197 0.000 0.220 81 A C 2.257 179.933 177.584 0.153 0.000 1.185 81 A CA 2.773 54.892 52.037 0.136 0.000 0.639 81 A CB -0.727 18.320 19.000 0.079 0.000 0.820 81 A HN 0.502 nan 8.150 nan 0.000 0.451 82 S N 0.262 116.036 115.700 0.123 0.000 2.356 82 S HA -0.136 4.453 4.470 0.197 0.000 0.223 82 S C 1.837 176.560 174.600 0.205 0.000 1.032 82 S CA 1.527 59.805 58.200 0.129 0.000 1.005 82 S CB -0.639 62.602 63.200 0.069 0.000 0.867 82 S HN 0.506 nan 8.310 nan 0.000 0.449 83 L N 0.848 122.217 121.223 0.243 0.000 1.989 83 L HA -0.167 4.291 4.340 0.197 0.000 0.211 83 L C 2.694 179.766 176.870 0.335 0.000 1.071 83 L CA 1.285 56.336 54.840 0.351 0.000 0.749 83 L CB -0.558 41.795 42.059 0.491 0.000 0.890 83 L HN 0.188 nan 8.230 nan 0.000 0.431 84 K N 0.493 121.085 120.400 0.320 0.000 2.044 84 K HA -0.250 4.189 4.320 0.197 0.000 0.210 84 K C 1.724 178.374 176.600 0.082 0.000 1.049 84 K CA 1.988 58.325 56.287 0.083 0.000 0.927 84 K CB -0.558 32.008 32.500 0.110 0.000 0.713 84 K HN 0.262 nan 8.250 nan 0.000 0.443 85 D N -1.364 119.115 120.400 0.132 0.000 2.178 85 D HA -0.139 4.619 4.640 0.197 0.000 0.202 85 D C 1.535 177.909 176.300 0.125 0.000 0.974 85 D CA 0.638 54.701 54.000 0.105 0.000 0.841 85 D CB -0.109 40.753 40.800 0.104 0.000 0.953 85 D HN 0.242 nan 8.370 nan 0.000 0.478 86 F N 0.014 119.989 119.950 0.041 0.000 2.699 86 F HA 0.161 4.804 4.527 0.193 0.000 0.298 86 F C 1.461 177.278 175.800 0.028 0.000 1.154 86 F CA 1.123 59.145 58.000 0.037 0.000 1.457 86 F CB 0.222 39.254 39.000 0.052 0.000 1.106 86 F HN 0.076 nan 8.300 nan 0.000 0.585 87 G N 0.890 109.697 108.800 0.011 0.000 2.142 87 G HA2 -0.182 3.896 3.960 0.197 0.000 0.225 87 G HA3 -0.182 3.896 3.960 0.197 0.000 0.225 87 G C -0.571 174.350 174.900 0.034 0.000 1.015 87 G CA 0.070 45.132 45.100 -0.063 0.000 0.716 87 G HN 0.338 nan 8.290 nan 0.000 0.508 88 V N 1.889 121.885 119.914 0.137 0.000 2.376 88 V HA 0.486 4.724 4.120 0.197 0.000 0.287 88 V C 0.230 176.294 176.094 -0.050 0.000 1.015 88 V CA -0.355 62.047 62.300 0.170 0.000 0.834 88 V CB 1.571 33.602 31.823 0.347 0.000 1.001 88 V HN 0.497 nan 8.190 nan 0.000 0.428 89 N N 2.560 121.205 118.700 -0.091 0.000 2.416 89 N HA 0.137 4.996 4.740 0.197 0.000 0.267 89 N C -1.054 174.414 175.510 -0.070 0.000 1.294 89 N CA -0.280 52.464 53.050 -0.511 0.000 0.891 89 N CB 0.675 38.873 38.487 -0.481 0.000 1.238 89 N HN 0.558 nan 8.380 nan 0.000 0.508 90 W N 1.182 122.528 121.300 0.076 0.000 2.883 90 W HA 0.639 5.356 4.660 0.094 0.000 0.335 90 W C -0.648 176.032 176.519 0.268 0.000 1.083 90 W CA -0.601 56.849 57.345 0.176 0.000 1.233 90 W CB 1.642 31.162 29.460 0.100 0.000 1.412 90 W HN -0.119 nan 8.180 nan 0.000 0.490 91 I N 3.054 123.866 120.570 0.403 0.000 2.656 91 I HA 0.526 4.814 4.170 0.197 0.000 0.292 91 I C -1.410 174.813 176.117 0.176 0.000 1.144 91 I CA -1.056 60.401 61.300 0.262 0.000 1.038 91 I CB 1.681 39.769 38.000 0.146 0.000 1.244 91 I HN 0.042 nan 8.210 nan 0.000 0.420 92 V N 7.733 127.731 119.914 0.141 0.000 2.370 92 V HA 0.484 4.722 4.120 0.197 0.000 0.279 92 V C -0.194 175.933 176.094 0.056 0.000 1.029 92 V CA -0.305 62.060 62.300 0.107 0.000 0.870 92 V CB 1.176 33.060 31.823 0.102 0.000 0.984 92 V HN 0.464 nan 8.190 nan 0.000 0.451 93 L N 3.263 124.514 121.223 0.046 0.000 2.354 93 L HA 0.855 5.313 4.340 0.197 0.000 0.264 93 L C 0.981 177.874 176.870 0.039 0.000 1.008 93 L CA -0.412 54.440 54.840 0.021 0.000 0.819 93 L CB 1.946 43.994 42.059 -0.018 0.000 1.339 93 L HN 0.768 nan 8.230 nan 0.000 0.420 94 G N -0.317 108.505 108.800 0.037 0.000 2.136 94 G HA2 -0.260 3.818 3.960 0.197 0.000 0.242 94 G HA3 -0.260 3.818 3.960 0.197 0.000 0.242 94 G C 0.303 175.237 174.900 0.056 0.000 0.989 94 G CA 0.173 45.294 45.100 0.034 0.000 0.682 94 G HN 0.844 nan 8.290 nan 0.000 0.522 95 H N 1.113 120.184 119.070 0.001 0.000 2.998 95 H HA 0.176 4.841 4.556 0.182 0.000 0.353 95 H C 2.166 177.505 175.328 0.020 0.000 1.099 95 H CA 1.241 57.290 56.048 0.002 0.000 1.393 95 H CB 0.806 30.567 29.762 -0.001 0.000 1.343 95 H HN 0.414 nan 8.280 nan 0.000 0.609 96 S N 2.919 118.155 115.700 -0.773 0.000 2.365 96 S HA -0.313 4.276 4.470 0.197 0.000 0.225 96 S C 1.649 176.156 174.600 -0.154 0.000 1.039 96 S CA 1.616 59.552 58.200 -0.441 0.000 1.033 96 S CB -0.420 62.501 63.200 -0.464 0.000 0.887 96 S HN 0.828 nan 8.310 nan 0.000 0.447 97 E N 1.184 121.348 120.200 -0.060 0.000 2.347 97 E HA -0.011 4.457 4.350 0.197 0.000 0.196 97 E C 2.129 178.967 176.600 0.396 0.000 1.008 97 E CA 0.468 57.044 56.400 0.293 0.000 0.852 97 E CB -0.189 29.676 29.700 0.276 0.000 0.783 97 E HN 0.338 nan 8.360 nan 0.000 0.505 98 R N 0.754 121.422 120.500 0.281 0.000 2.075 98 R HA 0.095 4.553 4.340 0.197 0.000 0.226 98 R C 2.290 178.735 176.300 0.242 0.000 1.114 98 R CA 1.364 57.638 56.100 0.289 0.000 0.972 98 R CB -0.161 30.219 30.300 0.133 0.000 0.869 98 R HN 0.291 nan 8.270 nan 0.000 0.437 99 R N 0.192 120.766 120.500 0.124 0.000 2.075 99 R HA 0.017 4.475 4.340 0.197 0.000 0.232 99 R C 2.314 178.639 176.300 0.042 0.000 1.126 99 R CA 1.319 57.458 56.100 0.064 0.000 0.963 99 R CB -0.373 29.932 30.300 0.009 0.000 0.858 99 R HN 0.111 nan 8.270 nan 0.000 0.435 100 A N 0.865 123.704 122.820 0.032 0.000 1.841 100 A HA -0.131 4.307 4.320 0.197 0.000 0.214 100 A C 1.838 179.308 177.584 -0.190 0.000 1.195 100 A CA 1.090 53.061 52.037 -0.111 0.000 0.611 100 A CB -0.676 18.210 19.000 -0.190 0.000 0.835 100 A HN 0.302 nan 8.150 nan 0.000 0.443 101 Y N -2.543 117.727 120.300 -0.051 0.000 2.365 101 Y HA 0.015 4.682 4.550 0.194 0.000 0.293 101 Y C 1.489 177.166 175.900 -0.372 0.000 1.119 101 Y CA 0.955 58.920 58.100 -0.226 0.000 1.203 101 Y CB -0.215 38.055 38.460 -0.318 0.000 1.026 101 Y HN 0.410 nan 8.280 nan 0.000 0.549 102 Y N -0.570 119.811 120.300 0.134 0.000 2.524 102 Y HA 0.370 5.039 4.550 0.198 0.000 0.266 102 Y C 1.582 177.501 175.900 0.032 0.000 1.180 102 Y CA -0.317 57.825 58.100 0.071 0.000 1.244 102 Y CB 0.206 38.703 38.460 0.061 0.000 1.125 102 Y HN 0.091 nan 8.280 nan 0.000 0.524 103 G N 1.608 110.467 108.800 0.099 0.000 2.393 103 G HA2 -0.315 3.763 3.960 0.197 0.000 0.299 103 G HA3 -0.315 3.763 3.960 0.197 0.000 0.299 103 G C -0.220 174.717 174.900 0.062 0.000 0.990 103 G CA 0.059 45.188 45.100 0.048 0.000 1.118 103 G HN 0.509 nan 8.290 nan 0.000 0.513 104 E N 1.205 121.451 120.200 0.076 0.000 2.001 104 E HA 0.283 4.751 4.350 0.197 0.000 0.279 104 E C 1.265 177.879 176.600 0.023 0.000 1.045 104 E CA 0.217 56.648 56.400 0.051 0.000 0.833 104 E CB 0.514 30.249 29.700 0.058 0.000 1.077 104 E HN 0.559 nan 8.360 nan 0.000 0.397 105 T N 0.613 115.175 114.554 0.013 0.000 2.766 105 T HA 0.060 4.528 4.350 0.197 0.000 0.295 105 T C 1.189 175.887 174.700 -0.003 0.000 1.024 105 T CA -0.699 61.402 62.100 0.002 0.000 1.018 105 T CB 0.727 69.595 68.868 0.000 0.000 1.002 105 T HN 0.208 nan 8.240 nan 0.000 0.532 106 N N 0.881 119.576 118.700 -0.008 0.000 2.258 106 N HA -0.111 4.747 4.740 0.197 0.000 0.187 106 N C 1.594 177.097 175.510 -0.011 0.000 1.012 106 N CA 1.236 54.279 53.050 -0.013 0.000 0.870 106 N CB -0.414 38.063 38.487 -0.017 0.000 0.977 106 N HN 0.685 nan 8.380 nan 0.000 0.434 107 E N 0.834 121.030 120.200 -0.007 0.000 2.016 107 E HA 0.062 4.530 4.350 0.197 0.000 0.190 107 E C 2.143 178.737 176.600 -0.010 0.000 0.985 107 E CA 0.388 56.785 56.400 -0.006 0.000 0.802 107 E CB -0.330 29.368 29.700 -0.002 0.000 0.762 107 E HN 0.271 nan 8.360 nan 0.000 0.448 108 I N 0.238 120.804 120.570 -0.007 0.000 2.151 108 I HA -0.289 3.999 4.170 0.197 0.000 0.243 108 I C 2.078 178.184 176.117 -0.018 0.000 1.080 108 I CA 0.897 62.191 61.300 -0.010 0.000 1.339 108 I CB -0.195 37.805 38.000 0.000 0.000 1.039 108 I HN 0.006 nan 8.210 nan 0.000 0.409 109 V N 0.789 120.694 119.914 -0.016 0.000 2.407 109 V HA -0.295 3.943 4.120 0.197 0.000 0.248 109 V C 2.616 178.688 176.094 -0.037 0.000 1.055 109 V CA 1.918 64.204 62.300 -0.023 0.000 1.049 109 V CB -0.973 30.840 31.823 -0.016 0.000 0.662 109 V HN 0.514 nan 8.190 nan 0.000 0.455 110 A N -0.246 122.554 122.820 -0.033 0.000 1.898 110 A HA -0.220 4.219 4.320 0.197 0.000 0.216 110 A C 2.010 179.566 177.584 -0.048 0.000 1.181 110 A CA 1.860 53.873 52.037 -0.041 0.000 0.620 110 A CB -0.554 18.432 19.000 -0.023 0.000 0.819 110 A HN 0.515 nan 8.150 nan 0.000 0.442 111 D N -0.047 120.330 120.400 -0.038 0.000 2.097 111 D HA -0.130 4.628 4.640 0.197 0.000 0.195 111 D C 1.952 178.217 176.300 -0.058 0.000 0.989 111 D CA 1.442 55.417 54.000 -0.041 0.000 0.827 111 D CB -0.267 40.514 40.800 -0.030 0.000 0.966 111 D HN 0.477 nan 8.370 nan 0.000 0.456 112 K N 0.369 120.732 120.400 -0.062 0.000 1.991 112 K HA -0.113 4.325 4.320 0.197 0.000 0.212 112 K C 2.237 178.776 176.600 -0.101 0.000 1.049 112 K CA 0.897 57.135 56.287 -0.082 0.000 0.932 112 K CB -0.448 32.006 32.500 -0.076 0.000 0.717 112 K HN -0.040 nan 8.250 nan 0.000 0.441 113 V N 1.495 121.351 119.914 -0.095 0.000 2.317 113 V HA -0.335 3.904 4.120 0.197 0.000 0.251 113 V C 2.358 178.377 176.094 -0.125 0.000 1.065 113 V CA 2.195 64.426 62.300 -0.115 0.000 1.049 113 V CB -0.802 30.947 31.823 -0.124 0.000 0.651 113 V HN 0.447 nan 8.190 nan 0.000 0.450 114 A N -0.503 122.252 122.820 -0.108 0.000 1.930 114 A HA -0.032 4.406 4.320 0.197 0.000 0.217 114 A C 2.407 179.942 177.584 -0.083 0.000 1.175 114 A CA 1.934 53.913 52.037 -0.096 0.000 0.627 114 A CB -0.663 18.294 19.000 -0.071 0.000 0.815 114 A HN 0.581 nan 8.150 nan 0.000 0.443 115 A N 0.054 122.821 122.820 -0.088 0.000 1.855 115 A HA 0.175 4.613 4.320 0.197 0.000 0.215 115 A C 2.549 180.064 177.584 -0.116 0.000 1.191 115 A CA 2.146 54.129 52.037 -0.091 0.000 0.613 115 A CB -1.200 17.740 19.000 -0.100 0.000 0.829 115 A HN 1.057 nan 8.150 nan 0.000 0.442 116 A N -0.602 122.115 122.820 -0.172 0.000 1.865 116 A HA -0.111 4.328 4.320 0.197 0.000 0.217 116 A C 2.359 179.910 177.584 -0.055 0.000 1.191 116 A CA 2.063 53.954 52.037 -0.243 0.000 0.623 116 A CB -1.301 17.535 19.000 -0.273 0.000 0.826 116 A HN 1.013 nan 8.150 nan 0.000 0.444 117 V N -0.326 119.551 119.914 -0.060 0.000 2.568 117 V HA -0.142 4.096 4.120 0.197 0.000 0.253 117 V C 2.578 178.669 176.094 -0.005 0.000 1.072 117 V CA 2.330 64.607 62.300 -0.039 0.000 1.084 117 V CB -0.693 31.068 31.823 -0.103 0.000 0.676 117 V HN 0.610 nan 8.190 nan 0.000 0.469 118 A N -0.784 122.030 122.820 -0.011 0.000 1.970 118 A HA -0.069 4.369 4.320 0.197 0.000 0.216 118 A C 2.295 179.909 177.584 0.050 0.000 1.170 118 A CA 1.652 53.693 52.037 0.007 0.000 0.645 118 A CB -0.539 18.454 19.000 -0.010 0.000 0.816 118 A HN 0.589 nan 8.150 nan 0.000 0.447 119 S N -1.184 114.573 115.700 0.095 0.000 2.603 119 S HA 0.302 4.890 4.470 0.197 0.000 0.229 119 S C 1.420 176.190 174.600 0.284 0.000 0.972 119 S CA 0.874 59.201 58.200 0.210 0.000 0.935 119 S CB -0.124 63.226 63.200 0.250 0.000 0.769 119 S HN 1.603 nan 8.310 nan 0.000 0.536 120 G N 0.670 109.584 108.800 0.189 0.000 2.141 120 G HA2 -0.240 3.838 3.960 0.197 0.000 0.231 120 G HA3 -0.240 3.838 3.960 0.197 0.000 0.231 120 G C -0.011 174.906 174.900 0.029 0.000 0.984 120 G CA -0.446 44.697 45.100 0.072 0.000 0.660 120 G HN 0.391 nan 8.290 nan 0.000 0.525 121 F N 0.563 120.456 119.950 -0.095 0.000 2.406 121 F HA 0.661 5.299 4.527 0.185 0.000 0.327 121 F C 1.260 176.898 175.800 -0.270 0.000 1.153 121 F CA -0.415 57.500 58.000 -0.142 0.000 1.218 121 F CB 0.582 39.526 39.000 -0.093 0.000 1.215 121 F HN -0.079 nan 8.300 nan 0.000 0.570 122 M N 2.683 122.091 119.600 -0.320 0.000 2.113 122 M HA 0.330 4.929 4.480 0.197 0.000 0.352 122 M C -1.013 175.004 176.300 -0.472 0.000 1.170 122 M CA -0.469 54.412 55.300 -0.699 0.000 1.053 122 M CB 1.164 32.704 32.600 -1.766 0.000 1.601 122 M HN 0.147 nan 8.290 nan 0.000 0.459 123 V N 5.358 125.097 119.914 -0.290 0.000 2.483 123 V HA 0.514 4.753 4.120 0.197 0.000 0.295 123 V C 0.062 176.126 176.094 -0.049 0.000 1.035 123 V CA -0.649 61.583 62.300 -0.114 0.000 0.896 123 V CB 2.287 34.053 31.823 -0.095 0.000 0.986 123 V HN 0.678 nan 8.190 nan 0.000 0.447 124 I N 4.005 124.611 120.570 0.060 0.000 2.371 124 I HA 0.550 4.839 4.170 0.197 0.000 0.282 124 I C 0.413 176.574 176.117 0.073 0.000 1.031 124 I CA -0.323 61.044 61.300 0.112 0.000 1.180 124 I CB 1.323 39.445 38.000 0.203 0.000 1.336 124 I HN 0.699 nan 8.210 nan 0.000 0.467 125 A N 6.136 128.984 122.820 0.046 0.000 2.274 125 A HA 0.535 4.973 4.320 0.197 0.000 0.309 125 A C -0.338 177.275 177.584 0.049 0.000 1.226 125 A CA -0.333 51.721 52.037 0.028 0.000 0.853 125 A CB 0.376 19.370 19.000 -0.011 0.000 1.146 125 A HN 0.766 nan 8.150 nan 0.000 0.518 126 C N 3.605 122.933 119.300 0.046 0.000 2.350 126 C HA 0.748 5.327 4.460 0.197 0.000 0.348 126 C C 0.306 175.302 174.990 0.010 0.000 1.260 126 C CA -0.459 58.581 59.018 0.037 0.000 1.966 126 C CB -0.697 27.075 27.740 0.054 0.000 2.380 126 C HN 0.758 nan 8.230 nan 0.000 0.535 127 I N 0.736 121.312 120.570 0.010 0.000 2.894 127 I HA 0.971 5.259 4.170 0.197 0.000 0.302 127 I C -0.381 175.742 176.117 0.010 0.000 1.188 127 I CA -0.283 61.029 61.300 0.020 0.000 1.014 127 I CB 2.206 40.238 38.000 0.053 0.000 1.242 127 I HN 0.811 nan 8.210 nan 0.000 0.430 128 G N 3.770 112.580 108.800 0.018 0.000 2.377 128 G HA2 0.365 4.443 3.960 0.197 0.000 0.297 128 G HA3 0.365 4.443 3.960 0.197 0.000 0.297 128 G C -2.027 172.915 174.900 0.071 0.000 1.547 128 G CA -0.571 44.534 45.100 0.008 0.000 0.833 128 G HN 0.997 nan 8.290 nan 0.000 0.583 129 E N -0.296 120.015 120.200 0.185 0.000 2.222 129 E HA 0.708 5.176 4.350 0.197 0.000 0.267 129 E C 0.219 176.954 176.600 0.225 0.000 0.963 129 E CA -0.269 56.236 56.400 0.176 0.000 0.837 129 E CB 1.657 31.460 29.700 0.172 0.000 1.183 129 E HN 0.753 nan 8.360 nan 0.000 0.403 130 T N -0.504 114.139 114.554 0.148 0.000 2.849 130 T HA 0.182 4.650 4.350 0.197 0.000 0.276 130 T C 1.293 176.114 174.700 0.201 0.000 0.971 130 T CA -0.759 61.435 62.100 0.158 0.000 0.949 130 T CB 0.662 69.571 68.868 0.068 0.000 1.093 130 T HN 0.334 nan 8.240 nan 0.000 0.545 131 L N 0.542 121.887 121.223 0.203 0.000 1.971 131 L HA -0.061 4.397 4.340 0.197 0.000 0.215 131 L C 2.760 179.669 176.870 0.066 0.000 1.072 131 L CA 1.970 56.914 54.840 0.175 0.000 0.758 131 L CB -1.550 40.600 42.059 0.152 0.000 0.889 131 L HN 0.796 nan 8.230 nan 0.000 0.433 132 Q N -0.427 119.401 119.800 0.047 0.000 2.226 132 Q HA -0.200 4.258 4.340 0.197 0.000 0.204 132 Q C 2.185 178.188 176.000 0.004 0.000 0.975 132 Q CA 1.624 57.437 55.803 0.017 0.000 0.866 132 Q CB -0.059 28.685 28.738 0.011 0.000 0.915 132 Q HN 0.600 nan 8.270 nan 0.000 0.440 133 E N -0.889 119.320 120.200 0.015 0.000 2.072 133 E HA -0.129 4.340 4.350 0.197 0.000 0.190 133 E C 1.924 178.507 176.600 -0.027 0.000 0.982 133 E CA 0.684 57.087 56.400 0.005 0.000 0.803 133 E CB -0.006 29.711 29.700 0.028 0.000 0.755 133 E HN 0.187 nan 8.360 nan 0.000 0.453 134 R N 0.922 121.387 120.500 -0.058 0.000 2.062 134 R HA -0.139 4.319 4.340 0.197 0.000 0.231 134 R C 2.039 178.258 176.300 -0.135 0.000 1.136 134 R CA 1.396 57.397 56.100 -0.166 0.000 0.948 134 R CB 0.034 30.094 30.300 -0.400 0.000 0.845 134 R HN 0.096 nan 8.270 nan 0.000 0.430 135 E N 0.525 120.669 120.200 -0.093 0.000 2.065 135 E HA -0.185 4.284 4.350 0.197 0.000 0.201 135 E C 1.753 178.322 176.600 -0.052 0.000 1.016 135 E CA 1.903 58.264 56.400 -0.065 0.000 0.818 135 E CB -0.268 29.414 29.700 -0.030 0.000 0.749 135 E HN 0.334 nan 8.360 nan 0.000 0.453 136 S N -0.238 115.439 115.700 -0.038 0.000 2.653 136 S HA 0.124 4.713 4.470 0.197 0.000 0.233 136 S C 1.266 175.845 174.600 -0.035 0.000 0.970 136 S CA 0.566 58.748 58.200 -0.030 0.000 0.947 136 S CB -0.008 63.180 63.200 -0.020 0.000 0.771 136 S HN 0.521 nan 8.310 nan 0.000 0.538 137 G N 1.920 110.690 108.800 -0.051 0.000 2.273 137 G HA2 -0.296 3.782 3.960 0.197 0.000 0.280 137 G HA3 -0.296 3.782 3.960 0.197 0.000 0.280 137 G C 0.504 175.380 174.900 -0.040 0.000 1.047 137 G CA 0.127 45.196 45.100 -0.053 0.000 0.869 137 G HN 0.495 nan 8.290 nan 0.000 0.502 138 R N -0.855 119.623 120.500 -0.037 0.000 2.393 138 R HA 0.140 4.598 4.340 0.197 0.000 0.244 138 R C 2.340 178.630 176.300 -0.017 0.000 0.920 138 R CA 0.608 56.695 56.100 -0.022 0.000 1.076 138 R CB -0.033 30.259 30.300 -0.014 0.000 1.119 138 R HN 0.392 nan 8.270 nan 0.000 0.524 139 T N 1.160 115.696 114.554 -0.030 0.000 2.597 139 T HA -0.284 4.184 4.350 0.197 0.000 0.267 139 T C 1.895 176.596 174.700 0.001 0.000 1.053 139 T CA 2.041 64.135 62.100 -0.011 0.000 1.165 139 T CB -0.171 68.668 68.868 -0.048 0.000 0.863 139 T HN 0.406 nan 8.240 nan 0.000 0.427 140 A N 0.853 123.664 122.820 -0.015 0.000 1.841 140 A HA -0.101 4.337 4.320 0.197 0.000 0.216 140 A C 2.627 180.198 177.584 -0.022 0.000 1.199 140 A CA 1.942 53.969 52.037 -0.016 0.000 0.621 140 A CB -1.266 17.728 19.000 -0.010 0.000 0.835 140 A HN 0.335 nan 8.150 nan 0.000 0.445 141 V N -0.395 119.509 119.914 -0.016 0.000 2.324 141 V HA -0.275 3.963 4.120 0.197 0.000 0.250 141 V C 2.570 178.645 176.094 -0.031 0.000 1.060 141 V CA 2.099 64.387 62.300 -0.020 0.000 1.042 141 V CB -0.840 30.977 31.823 -0.010 0.000 0.650 141 V HN 0.385 nan 8.190 nan 0.000 0.450 142 V N 0.390 120.294 119.914 -0.016 0.000 2.216 142 V HA -0.230 4.008 4.120 0.197 0.000 0.243 142 V C 2.551 178.633 176.094 -0.021 0.000 1.044 142 V CA 2.322 64.617 62.300 -0.009 0.000 0.995 142 V CB -0.633 31.200 31.823 0.018 0.000 0.633 142 V HN 0.539 nan 8.190 nan 0.000 0.446 143 V N -1.024 118.891 119.914 0.002 0.000 2.324 143 V HA -0.280 3.958 4.120 0.197 0.000 0.250 143 V C 2.201 178.222 176.094 -0.121 0.000 1.060 143 V CA 2.277 64.574 62.300 -0.005 0.000 1.042 143 V CB -0.997 30.857 31.823 0.052 0.000 0.650 143 V HN 0.479 nan 8.190 nan 0.000 0.450 144 L N 0.226 121.347 121.223 -0.169 0.000 2.093 144 L HA -0.104 4.354 4.340 0.197 0.000 0.208 144 L C 2.861 179.517 176.870 -0.356 0.000 1.085 144 L CA 2.017 56.644 54.840 -0.354 0.000 0.755 144 L CB -1.098 40.794 42.059 -0.278 0.000 0.904 144 L HN 0.361 nan 8.230 nan 0.000 0.435 145 T N -0.613 113.834 114.554 -0.179 0.000 2.746 145 T HA -0.212 4.256 4.350 0.197 0.000 0.267 145 T C 1.879 176.502 174.700 -0.127 0.000 1.039 145 T CA 1.341 63.367 62.100 -0.122 0.000 1.142 145 T CB -0.140 68.693 68.868 -0.059 0.000 0.866 145 T HN 0.428 nan 8.240 nan 0.000 0.444 146 Q N 0.221 119.949 119.800 -0.120 0.000 1.990 146 Q HA -0.032 4.426 4.340 0.197 0.000 0.200 146 Q C 2.396 178.321 176.000 -0.125 0.000 0.980 146 Q CA 1.171 56.920 55.803 -0.090 0.000 0.832 146 Q CB -0.457 28.250 28.738 -0.052 0.000 0.897 146 Q HN 0.351 nan 8.270 nan 0.000 0.427 147 I N 1.362 121.807 120.570 -0.208 0.000 2.248 147 I HA -0.283 4.005 4.170 0.197 0.000 0.248 147 I C 2.105 178.049 176.117 -0.288 0.000 1.107 147 I CA 1.519 62.674 61.300 -0.241 0.000 1.373 147 I CB -0.538 37.235 38.000 -0.379 0.000 1.055 147 I HN 0.193 nan 8.210 nan 0.000 0.418 148 A N 0.240 122.792 122.820 -0.447 0.000 1.933 148 A HA -0.085 4.353 4.320 0.197 0.000 0.218 148 A C 2.517 180.129 177.584 0.046 0.000 1.175 148 A CA 1.799 53.738 52.037 -0.164 0.000 0.628 148 A CB -1.279 17.666 19.000 -0.093 0.000 0.814 148 A HN 0.535 nan 8.150 nan 0.000 0.444 149 A N -0.063 122.750 122.820 -0.012 0.000 1.865 149 A HA -0.132 4.306 4.320 0.197 0.000 0.217 149 A C 2.073 179.676 177.584 0.031 0.000 1.191 149 A CA 1.777 53.823 52.037 0.015 0.000 0.623 149 A CB -0.666 18.327 19.000 -0.011 0.000 0.826 149 A HN 0.440 nan 8.150 nan 0.000 0.444 150 I N 0.009 120.588 120.570 0.015 0.000 2.099 150 I HA -0.281 4.007 4.170 0.197 0.000 0.239 150 I C 2.854 178.996 176.117 0.043 0.000 1.066 150 I CA 1.583 62.877 61.300 -0.010 0.000 1.324 150 I CB -0.355 37.615 38.000 -0.050 0.000 1.037 150 I HN 0.311 nan 8.210 nan 0.000 0.401 151 A N -0.471 122.492 122.820 0.238 0.000 2.186 151 A HA -0.260 4.178 4.320 0.197 0.000 0.219 151 A C 2.272 180.058 177.584 0.337 0.000 1.159 151 A CA 1.558 53.905 52.037 0.517 0.000 0.680 151 A CB -0.723 18.893 19.000 1.026 0.000 0.787 151 A HN 0.406 nan 8.150 nan 0.000 0.467 152 K N 0.077 120.601 120.400 0.207 0.000 2.365 152 K HA -0.068 4.370 4.320 0.197 0.000 0.199 152 K C 1.226 177.882 176.600 0.094 0.000 1.045 152 K CA 1.325 57.701 56.287 0.149 0.000 0.962 152 K CB 0.001 32.568 32.500 0.110 0.000 0.759 152 K HN 0.633 nan 8.250 nan 0.000 0.469 153 K N -0.193 120.241 120.400 0.057 0.000 2.374 153 K HA 0.198 4.636 4.320 0.197 0.000 0.202 153 K C 0.165 176.763 176.600 -0.003 0.000 1.040 153 K CA -0.130 56.168 56.287 0.018 0.000 1.085 153 K CB 0.549 33.043 32.500 -0.010 0.000 0.873 153 K HN 0.009 nan 8.250 nan 0.000 0.539 154 L N 1.692 122.918 121.223 0.005 0.000 2.352 154 L HA 0.393 4.851 4.340 0.197 0.000 0.269 154 L C -0.235 176.693 176.870 0.095 0.000 1.034 154 L CA -1.202 53.617 54.840 -0.035 0.000 0.806 154 L CB 1.044 42.928 42.059 -0.292 0.000 1.244 154 L HN -0.155 nan 8.230 nan 0.000 0.447 155 K N 0.219 120.670 120.400 0.085 0.000 2.132 155 K HA 0.232 4.670 4.320 0.197 0.000 0.241 155 K C 0.550 177.310 176.600 0.266 0.000 1.000 155 K CA -0.694 55.677 56.287 0.140 0.000 0.911 155 K CB 0.870 33.419 32.500 0.081 0.000 1.093 155 K HN 0.324 nan 8.250 nan 0.000 0.460 156 K N 0.715 121.249 120.400 0.223 0.000 2.211 156 K HA -0.168 4.270 4.320 0.197 0.000 0.204 156 K C 1.458 178.213 176.600 0.257 0.000 1.047 156 K CA 1.630 58.062 56.287 0.241 0.000 0.935 156 K CB -0.091 32.461 32.500 0.087 0.000 0.728 156 K HN 0.624 nan 8.250 nan 0.000 0.452 157 A N 1.331 124.251 122.820 0.166 0.000 1.929 157 A HA -0.122 4.317 4.320 0.197 0.000 0.216 157 A C 1.472 179.127 177.584 0.118 0.000 1.176 157 A CA 1.571 53.680 52.037 0.120 0.000 0.628 157 A CB -0.304 18.737 19.000 0.069 0.000 0.816 157 A HN 0.356 nan 8.150 nan 0.000 0.444 158 D N -0.818 119.637 120.400 0.090 0.000 2.218 158 D HA -0.175 4.583 4.640 0.197 0.000 0.204 158 D C 1.401 177.672 176.300 -0.048 0.000 0.976 158 D CA 0.841 54.827 54.000 -0.024 0.000 0.853 158 D CB -0.456 40.273 40.800 -0.118 0.000 0.939 158 D HN 0.728 nan 8.370 nan 0.000 0.481 159 W N 1.722 123.028 121.300 0.010 0.000 2.364 159 W HA -0.070 4.703 4.660 0.189 0.000 0.281 159 W C 2.390 178.910 176.519 0.003 0.000 1.219 159 W CA 1.056 58.410 57.345 0.015 0.000 1.220 159 W CB -0.448 29.029 29.460 0.028 0.000 1.127 159 W HN -0.058 nan 8.180 nan 0.000 0.556 160 A N -0.161 122.763 122.820 0.174 0.000 2.225 160 A HA -0.104 4.334 4.320 0.197 0.000 0.215 160 A C 1.766 179.363 177.584 0.022 0.000 1.164 160 A CA 1.091 53.186 52.037 0.097 0.000 0.710 160 A CB -0.316 18.726 19.000 0.071 0.000 0.780 160 A HN 0.118 nan 8.150 nan 0.000 0.473 161 K N -0.492 119.893 120.400 -0.025 0.000 2.387 161 K HA 0.290 4.728 4.320 0.197 0.000 0.203 161 K C -0.556 175.954 176.600 -0.150 0.000 1.030 161 K CA 0.158 56.376 56.287 -0.115 0.000 1.099 161 K CB 0.872 33.300 32.500 -0.121 0.000 0.863 161 K HN 0.258 nan 8.250 nan 0.000 0.529 162 V N 1.525 121.393 119.914 -0.078 0.000 2.581 162 V HA 0.398 4.636 4.120 0.197 0.000 0.303 162 V C -0.207 175.910 176.094 0.038 0.000 1.041 162 V CA -0.920 61.334 62.300 -0.076 0.000 0.907 162 V CB 2.332 34.040 31.823 -0.192 0.000 0.994 162 V HN -0.228 nan 8.190 nan 0.000 0.442 163 V N 5.120 125.056 119.914 0.037 0.000 2.588 163 V HA 0.511 4.749 4.120 0.197 0.000 0.304 163 V C -0.531 175.631 176.094 0.114 0.000 1.042 163 V CA -0.550 61.816 62.300 0.109 0.000 0.877 163 V CB 2.044 33.956 31.823 0.149 0.000 0.996 163 V HN 0.588 nan 8.190 nan 0.000 0.425 164 I N 3.635 124.287 120.570 0.136 0.000 2.392 164 I HA 0.680 4.968 4.170 0.197 0.000 0.295 164 I C 0.386 176.564 176.117 0.102 0.000 0.985 164 I CA -0.301 61.069 61.300 0.117 0.000 1.221 164 I CB 1.662 39.739 38.000 0.129 0.000 1.366 164 I HN 0.730 nan 8.210 nan 0.000 0.467 165 A N 6.843 129.720 122.820 0.095 0.000 2.310 165 A HA 0.393 4.831 4.320 0.197 0.000 0.304 165 A C -1.104 176.529 177.584 0.083 0.000 1.231 165 A CA -0.518 51.578 52.037 0.097 0.000 0.799 165 A CB 0.463 19.527 19.000 0.106 0.000 1.162 165 A HN 0.575 nan 8.150 nan 0.000 0.486 166 Y N 1.956 122.220 120.300 -0.060 0.000 2.393 166 Y HA 0.374 5.035 4.550 0.186 0.000 0.338 166 Y C 0.221 176.103 175.900 -0.030 0.000 1.029 166 Y CA 0.126 58.194 58.100 -0.054 0.000 1.239 166 Y CB 0.641 39.019 38.460 -0.138 0.000 1.170 166 Y HN 0.665 nan 8.280 nan 0.000 0.515 167 E N 8.888 128.652 120.200 -0.727 0.000 2.102 167 E HA 0.247 4.715 4.350 0.197 0.000 0.263 167 E C -2.469 173.612 176.600 -0.864 0.000 0.894 167 E CA -2.423 53.584 56.400 -0.655 0.000 0.746 167 E CB 1.089 30.576 29.700 -0.355 0.000 1.129 167 E HN 0.449 nan 8.360 nan 0.000 0.416 168 P HA -0.001 nan 4.420 nan 0.000 0.241 168 P C 0.891 177.805 177.300 -0.644 0.000 1.760 168 P CA 0.086 62.744 63.100 -0.736 0.000 1.081 168 P CB 0.080 31.337 31.700 -0.737 0.000 1.975 169 V N 0.873 120.582 119.914 -0.342 0.000 2.546 169 V HA -0.201 4.037 4.120 0.197 0.000 0.254 169 V C 2.097 178.127 176.094 -0.106 0.000 1.076 169 V CA 1.643 63.830 62.300 -0.189 0.000 1.087 169 V CB -1.408 30.361 31.823 -0.090 0.000 0.674 169 V HN 0.555 nan 8.190 nan 0.000 0.470 170 W N 0.739 122.025 121.300 -0.024 0.000 2.611 170 W HA 0.208 4.988 4.660 0.201 0.000 0.251 170 W C 1.562 178.094 176.519 0.022 0.000 1.265 170 W CA 0.801 58.152 57.345 0.010 0.000 1.295 170 W CB -0.606 28.877 29.460 0.037 0.000 1.129 170 W HN 0.338 nan 8.180 nan 0.000 0.630 171 A N 0.918 123.427 122.820 -0.519 0.000 2.470 171 A HA 0.278 4.716 4.320 0.197 0.000 0.251 171 A C 0.513 177.959 177.584 -0.231 0.000 1.245 171 A CA -0.296 51.484 52.037 -0.428 0.000 0.932 171 A CB -0.326 18.197 19.000 -0.795 0.000 1.037 171 A HN 0.084 nan 8.150 nan 0.000 0.522 172 I N 1.255 121.717 120.570 -0.180 0.000 2.260 172 I HA 0.270 4.558 4.170 0.197 0.000 0.297 172 I C 1.454 177.545 176.117 -0.043 0.000 1.143 172 I CA 1.046 62.281 61.300 -0.107 0.000 1.271 172 I CB -0.979 36.960 38.000 -0.103 0.000 1.461 172 I HN 0.437 nan 8.210 nan 0.000 0.530 173 G N 5.106 113.888 108.800 -0.031 0.000 2.189 173 G HA2 -0.381 3.697 3.960 0.197 0.000 0.267 173 G HA3 -0.381 3.697 3.960 0.197 0.000 0.267 173 G C 1.006 175.913 174.900 0.011 0.000 0.975 173 G CA 0.972 46.070 45.100 -0.005 0.000 0.644 173 G HN 0.601 nan 8.290 nan 0.000 0.537 174 T N -2.398 112.166 114.554 0.016 0.000 3.085 174 T HA 0.386 4.854 4.350 0.197 0.000 0.263 174 T C 2.550 177.283 174.700 0.055 0.000 1.127 174 T CA 1.760 63.888 62.100 0.046 0.000 1.103 174 T CB 0.107 69.023 68.868 0.079 0.000 0.921 174 T HN 2.221 nan 8.240 nan 0.000 0.510 175 G N 1.011 109.838 108.800 0.044 0.000 2.258 175 G HA2 -0.215 3.863 3.960 0.197 0.000 0.233 175 G HA3 -0.215 3.863 3.960 0.197 0.000 0.233 175 G C 0.193 175.136 174.900 0.072 0.000 1.006 175 G CA -0.073 45.057 45.100 0.050 0.000 0.620 175 G HN 0.577 nan 8.290 nan 0.000 0.511 176 K N 0.671 121.135 120.400 0.105 0.000 2.258 176 K HA 0.517 4.955 4.320 0.197 0.000 0.264 176 K C 0.389 177.055 176.600 0.110 0.000 1.007 176 K CA 0.462 56.853 56.287 0.173 0.000 0.941 176 K CB 1.828 34.537 32.500 0.347 0.000 0.966 176 K HN 0.955 nan 8.250 nan 0.000 0.480 177 V N -1.277 118.734 119.914 0.162 0.000 2.524 177 V HA 0.518 4.756 4.120 0.197 0.000 0.297 177 V C -0.341 175.857 176.094 0.173 0.000 1.035 177 V CA -1.251 61.108 62.300 0.098 0.000 0.867 177 V CB 1.407 33.281 31.823 0.085 0.000 1.004 177 V HN 0.710 nan 8.190 nan 0.000 0.426 178 A N 3.999 126.864 122.820 0.074 0.000 2.395 178 A HA 0.642 5.080 4.320 0.197 0.000 0.286 178 A C 0.872 178.565 177.584 0.181 0.000 1.193 178 A CA 0.406 52.577 52.037 0.224 0.000 0.852 178 A CB -0.175 18.882 19.000 0.095 0.000 1.118 178 A HN 1.532 nan 8.150 nan 0.000 0.524 179 T N 1.381 116.048 114.554 0.188 0.000 2.898 179 T HA 0.347 4.815 4.350 0.197 0.000 0.301 179 T C -1.506 173.218 174.700 0.040 0.000 1.049 179 T CA -1.254 60.904 62.100 0.096 0.000 1.095 179 T CB 0.691 69.611 68.868 0.086 0.000 0.976 179 T HN 0.363 nan 8.240 nan 0.000 0.539 180 P HA -0.131 nan 4.420 nan 0.000 0.217 180 P C 1.287 178.541 177.300 -0.078 0.000 1.148 180 P CA 1.179 64.219 63.100 -0.100 0.000 0.828 180 P CB 0.022 31.678 31.700 -0.073 0.000 0.783 181 Q N -0.307 119.482 119.800 -0.018 0.000 2.119 181 Q HA -0.134 4.325 4.340 0.197 0.000 0.201 181 Q C 2.384 178.397 176.000 0.021 0.000 0.972 181 Q CA 1.423 57.221 55.803 -0.007 0.000 0.847 181 Q CB -0.818 27.924 28.738 0.007 0.000 0.903 181 Q HN 0.397 nan 8.270 nan 0.000 0.433 182 Q N -0.046 119.803 119.800 0.081 0.000 2.119 182 Q HA -0.063 4.395 4.340 0.197 0.000 0.201 182 Q C 2.119 178.226 176.000 0.179 0.000 0.972 182 Q CA 1.214 57.109 55.803 0.154 0.000 0.847 182 Q CB -0.257 28.652 28.738 0.286 0.000 0.903 182 Q HN 0.442 nan 8.270 nan 0.000 0.433 183 A N 1.020 123.926 122.820 0.143 0.000 1.865 183 A HA -0.329 4.109 4.320 0.197 0.000 0.217 183 A C 2.092 179.675 177.584 -0.002 0.000 1.191 183 A CA 1.896 54.012 52.037 0.131 0.000 0.623 183 A CB -0.789 18.078 19.000 -0.221 0.000 0.826 183 A HN 0.337 nan 8.150 nan 0.000 0.444 184 Q N 0.085 119.816 119.800 -0.115 0.000 2.133 184 Q HA -0.251 4.207 4.340 0.197 0.000 0.208 184 Q C 1.768 177.758 176.000 -0.017 0.000 0.991 184 Q CA 2.579 58.315 55.803 -0.111 0.000 0.867 184 Q CB -0.485 28.192 28.738 -0.102 0.000 0.911 184 Q HN 0.757 nan 8.270 nan 0.000 0.417 185 E N -0.530 119.671 120.200 0.002 0.000 2.038 185 E HA -0.223 4.245 4.350 0.197 0.000 0.195 185 E C 1.912 178.503 176.600 -0.016 0.000 1.000 185 E CA 1.319 57.719 56.400 0.001 0.000 0.803 185 E CB -0.387 29.317 29.700 0.006 0.000 0.750 185 E HN 0.526 nan 8.360 nan 0.000 0.448 186 A N 0.960 123.752 122.820 -0.047 0.000 1.865 186 A HA -0.263 4.175 4.320 0.197 0.000 0.217 186 A C 1.889 179.371 177.584 -0.170 0.000 1.191 186 A CA 1.827 53.721 52.037 -0.240 0.000 0.623 186 A CB -1.040 17.514 19.000 -0.743 0.000 0.826 186 A HN 0.378 nan 8.150 nan 0.000 0.444 187 H N -0.836 118.112 119.070 -0.203 0.000 2.352 187 H HA -0.105 4.565 4.556 0.192 0.000 0.299 187 H C 2.566 177.859 175.328 -0.057 0.000 1.097 187 H CA 1.122 57.113 56.048 -0.094 0.000 1.311 187 H CB -0.112 29.630 29.762 -0.034 0.000 1.377 187 H HN 0.578 nan 8.280 nan 0.000 0.504 188 A N 1.311 124.175 122.820 0.074 0.000 1.902 188 A HA -0.142 4.296 4.320 0.197 0.000 0.217 188 A C 2.434 180.030 177.584 0.020 0.000 1.181 188 A CA 1.203 53.259 52.037 0.032 0.000 0.623 188 A CB -0.671 18.336 19.000 0.011 0.000 0.818 188 A HN 0.304 nan 8.150 nan 0.000 0.443 189 L N -0.036 121.188 121.223 0.002 0.000 2.046 189 L HA -0.129 4.329 4.340 0.197 0.000 0.208 189 L C 2.195 179.083 176.870 0.030 0.000 1.077 189 L CA 1.854 56.696 54.840 0.004 0.000 0.747 189 L CB -0.369 41.673 42.059 -0.028 0.000 0.896 189 L HN 0.434 nan 8.230 nan 0.000 0.432 190 I N -0.784 119.785 120.570 -0.002 0.000 2.252 190 I HA -0.262 4.026 4.170 0.197 0.000 0.245 190 I C 2.716 178.887 176.117 0.090 0.000 1.102 190 I CA 1.339 62.654 61.300 0.026 0.000 1.385 190 I CB -0.348 37.630 38.000 -0.037 0.000 1.064 190 I HN 0.278 nan 8.210 nan 0.000 0.414 191 R N 0.873 121.408 120.500 0.057 0.000 2.152 191 R HA -0.167 4.291 4.340 0.197 0.000 0.232 191 R C 2.545 178.871 176.300 0.043 0.000 1.117 191 R CA 1.644 57.773 56.100 0.049 0.000 0.981 191 R CB -0.083 30.237 30.300 0.033 0.000 0.870 191 R HN 0.476 nan 8.270 nan 0.000 0.451 192 S N -0.421 115.314 115.700 0.059 0.000 2.338 192 S HA -0.221 4.367 4.470 0.197 0.000 0.218 192 S C 1.823 176.458 174.600 0.059 0.000 1.032 192 S CA 0.965 59.191 58.200 0.043 0.000 0.999 192 S CB -0.974 62.254 63.200 0.046 0.000 0.905 192 S HN 0.640 nan 8.310 nan 0.000 0.439 193 W N 2.072 123.338 121.300 -0.057 0.000 2.305 193 W HA -0.192 4.586 4.660 0.196 0.000 0.308 193 W C 2.040 178.497 176.519 -0.104 0.000 1.226 193 W CA 2.083 59.391 57.345 -0.061 0.000 1.253 193 W CB -0.555 28.883 29.460 -0.038 0.000 1.146 193 W HN 0.179 nan 8.180 nan 0.000 0.507 194 V N -0.272 119.710 119.914 0.112 0.000 2.270 194 V HA -0.330 3.908 4.120 0.197 0.000 0.245 194 V C 2.454 178.369 176.094 -0.298 0.000 1.043 194 V CA 2.245 64.452 62.300 -0.156 0.000 1.014 194 V CB -1.445 30.320 31.823 -0.098 0.000 0.645 194 V HN 0.309 nan 8.190 nan 0.000 0.447 195 S N -0.811 114.783 115.700 -0.177 0.000 2.400 195 S HA -0.231 4.358 4.470 0.197 0.000 0.232 195 S C 2.261 176.736 174.600 -0.207 0.000 1.025 195 S CA 2.170 60.270 58.200 -0.168 0.000 0.993 195 S CB -0.324 62.816 63.200 -0.099 0.000 0.808 195 S HN 0.603 nan 8.310 nan 0.000 0.478 196 S N -0.151 115.403 115.700 -0.244 0.000 2.406 196 S HA 0.092 4.681 4.470 0.197 0.000 0.224 196 S C 1.881 176.246 174.600 -0.392 0.000 1.030 196 S CA 0.521 58.561 58.200 -0.267 0.000 0.958 196 S CB -0.180 62.888 63.200 -0.220 0.000 0.811 196 S HN 0.476 nan 8.310 nan 0.000 0.489 197 K N 0.687 120.700 120.400 -0.646 0.000 2.108 197 K HA 0.177 4.615 4.320 0.197 0.000 0.204 197 K C 2.028 178.292 176.600 -0.560 0.000 1.036 197 K CA 0.696 56.510 56.287 -0.788 0.000 0.965 197 K CB -0.323 31.203 32.500 -1.622 0.000 0.804 197 K HN 0.345 nan 8.250 nan 0.000 0.454 198 I N 0.255 120.465 120.570 -0.600 0.000 2.339 198 I HA 0.051 4.339 4.170 0.197 0.000 0.245 198 I C 1.214 177.130 176.117 -0.335 0.000 1.096 198 I CA 0.862 61.868 61.300 -0.489 0.000 1.408 198 I CB -0.986 36.535 38.000 -0.798 0.000 1.092 198 I HN 0.248 nan 8.210 nan 0.000 0.423 199 G N -0.791 107.824 108.800 -0.308 0.000 2.352 199 G HA2 0.332 4.410 3.960 0.197 0.000 0.303 199 G HA3 0.332 4.410 3.960 0.197 0.000 0.303 199 G C 0.276 175.075 174.900 -0.168 0.000 1.593 199 G CA -0.155 44.824 45.100 -0.202 0.000 0.963 199 G HN 0.204 nan 8.290 nan 0.000 0.685 200 A N 0.493 123.242 122.820 -0.119 0.000 1.898 200 A HA 0.071 4.509 4.320 0.197 0.000 0.216 200 A C 2.140 179.682 177.584 -0.069 0.000 1.181 200 A CA 2.571 54.556 52.037 -0.088 0.000 0.620 200 A CB -0.555 18.405 19.000 -0.067 0.000 0.819 200 A HN 1.161 nan 8.150 nan 0.000 0.442 201 D N 0.056 120.419 120.400 -0.060 0.000 2.182 201 D HA -0.119 4.639 4.640 0.197 0.000 0.201 201 D C 1.665 177.944 176.300 -0.036 0.000 0.986 201 D CA 1.545 55.522 54.000 -0.038 0.000 0.847 201 D CB -0.873 39.910 40.800 -0.028 0.000 0.942 201 D HN 0.252 nan 8.370 nan 0.000 0.467 202 V N 1.057 120.928 119.914 -0.072 0.000 2.346 202 V HA -0.054 4.184 4.120 0.197 0.000 0.244 202 V C 2.757 178.810 176.094 -0.068 0.000 1.037 202 V CA 1.589 63.842 62.300 -0.078 0.000 1.029 202 V CB -0.826 30.883 31.823 -0.189 0.000 0.663 202 V HN 0.375 nan 8.190 nan 0.000 0.454 203 A N 0.418 123.177 122.820 -0.102 0.000 2.070 203 A HA -0.038 4.400 4.320 0.197 0.000 0.220 203 A C 2.313 179.885 177.584 -0.020 0.000 1.159 203 A CA 1.721 53.719 52.037 -0.066 0.000 0.656 203 A CB -0.972 17.980 19.000 -0.081 0.000 0.800 203 A HN 0.531 nan 8.150 nan 0.000 0.453 204 G N 0.618 109.406 108.800 -0.021 0.000 2.404 204 G HA2 -0.180 3.898 3.960 0.197 0.000 0.215 204 G HA3 -0.180 3.898 3.960 0.197 0.000 0.215 204 G C 1.188 176.098 174.900 0.017 0.000 1.174 204 G CA 0.884 45.982 45.100 -0.004 0.000 0.780 204 G HN 0.769 nan 8.290 nan 0.000 0.537 205 E N -0.093 120.124 120.200 0.027 0.000 2.394 205 E HA 0.279 4.747 4.350 0.197 0.000 0.191 205 E C 0.090 176.733 176.600 0.073 0.000 1.044 205 E CA -0.635 55.794 56.400 0.049 0.000 0.939 205 E CB 0.015 29.744 29.700 0.049 0.000 1.089 205 E HN 0.317 nan 8.360 nan 0.000 0.456 206 L N 1.426 122.693 121.223 0.073 0.000 2.292 206 L HA 0.385 4.843 4.340 0.197 0.000 0.284 206 L C -0.462 176.473 176.870 0.107 0.000 1.065 206 L CA -0.534 54.371 54.840 0.108 0.000 0.806 206 L CB 0.979 43.108 42.059 0.115 0.000 1.175 206 L HN -0.141 nan 8.230 nan 0.000 0.431 207 R N 5.198 125.775 120.500 0.129 0.000 2.254 207 R HA 0.567 5.025 4.340 0.197 0.000 0.318 207 R C -0.942 175.436 176.300 0.130 0.000 1.031 207 R CA 0.060 56.237 56.100 0.128 0.000 0.905 207 R CB 0.697 31.085 30.300 0.147 0.000 1.050 207 R HN 0.643 nan 8.270 nan 0.000 0.456 208 I N 5.902 126.548 120.570 0.126 0.000 2.437 208 I HA 0.239 4.527 4.170 0.197 0.000 0.279 208 I C -0.472 175.760 176.117 0.191 0.000 1.028 208 I CA -0.518 60.849 61.300 0.112 0.000 1.142 208 I CB 0.750 38.788 38.000 0.064 0.000 1.266 208 I HN 0.312 nan 8.210 nan 0.000 0.461 209 L N 4.763 126.089 121.223 0.172 0.000 2.399 209 L HA 0.332 4.790 4.340 0.197 0.000 0.266 209 L C -0.513 176.591 176.870 0.390 0.000 1.114 209 L CA -0.769 54.201 54.840 0.217 0.000 0.804 209 L CB 0.523 42.683 42.059 0.169 0.000 1.146 209 L HN 0.431 nan 8.230 nan 0.000 0.451 210 Y N 0.516 120.971 120.300 0.258 0.000 2.404 210 Y HA 0.425 5.096 4.550 0.202 0.000 0.344 210 Y C 0.773 176.862 175.900 0.314 0.000 0.970 210 Y CA -0.919 57.405 58.100 0.373 0.000 1.180 210 Y CB 1.342 39.962 38.460 0.266 0.000 1.138 210 Y HN 0.590 nan 8.280 nan 0.000 0.510 211 G N 4.175 112.819 108.800 -0.259 0.000 3.591 211 G HA2 0.356 4.434 3.960 0.197 0.000 0.282 211 G HA3 0.356 4.434 3.960 0.197 0.000 0.282 211 G C 0.423 175.036 174.900 -0.479 0.000 1.238 211 G CA 0.152 45.108 45.100 -0.239 0.000 0.993 211 G HN 0.934 nan 8.290 nan 0.000 0.542 212 G N -0.358 107.809 108.800 -1.055 0.000 2.583 212 G HA2 0.412 4.490 3.960 0.197 0.000 0.280 212 G HA3 0.412 4.490 3.960 0.197 0.000 0.280 212 G C -0.052 174.746 174.900 -0.169 0.000 1.376 212 G CA -0.357 44.309 45.100 -0.723 0.000 1.043 212 G HN 0.196 nan 8.290 nan 0.000 0.538 213 S N -0.440 115.263 115.700 0.005 0.000 2.443 213 S HA 0.384 4.972 4.470 0.197 0.000 0.284 213 S C 0.086 174.788 174.600 0.169 0.000 1.206 213 S CA -0.376 57.867 58.200 0.072 0.000 1.074 213 S CB -0.634 62.586 63.200 0.034 0.000 0.963 213 S HN 1.231 nan 8.310 nan 0.000 0.501 214 V N 3.490 123.476 119.914 0.120 0.000 3.001 214 V HA 0.922 5.160 4.120 0.197 0.000 0.314 214 V C -0.705 175.379 176.094 -0.018 0.000 1.099 214 V CA -1.002 61.332 62.300 0.057 0.000 0.989 214 V CB 2.059 33.864 31.823 -0.029 0.000 1.040 214 V HN 0.944 nan 8.190 nan 0.000 0.434 215 N N 1.061 119.720 118.700 -0.069 0.000 3.243 215 N HA 0.563 5.421 4.740 0.197 0.000 0.280 215 N C 0.777 176.225 175.510 -0.103 0.000 1.545 215 N CA -0.141 52.872 53.050 -0.060 0.000 0.854 215 N CB 0.801 39.279 38.487 -0.015 0.000 1.612 215 N HN 0.807 nan 8.380 nan 0.000 0.577 216 G N -0.125 108.634 108.800 -0.070 0.000 2.440 216 G HA2 -0.252 3.827 3.960 0.197 0.000 0.218 216 G HA3 -0.252 3.827 3.960 0.197 0.000 0.218 216 G C 0.957 175.819 174.900 -0.063 0.000 1.154 216 G CA 0.975 46.030 45.100 -0.075 0.000 0.767 216 G HN 0.576 nan 8.290 nan 0.000 0.552 217 K N 0.983 121.360 120.400 -0.039 0.000 1.973 217 K HA -0.092 4.346 4.320 0.197 0.000 0.210 217 K C 2.394 178.980 176.600 -0.023 0.000 1.045 217 K CA 1.348 57.620 56.287 -0.024 0.000 0.937 217 K CB -0.296 32.198 32.500 -0.010 0.000 0.721 217 K HN 0.417 nan 8.250 nan 0.000 0.438 218 N N 1.201 119.888 118.700 -0.022 0.000 2.457 218 N HA -0.069 4.789 4.740 0.197 0.000 0.180 218 N C 1.576 177.079 175.510 -0.012 0.000 1.050 218 N CA 1.054 54.099 53.050 -0.008 0.000 0.906 218 N CB -0.024 38.469 38.487 0.009 0.000 0.968 218 N HN 0.101 nan 8.380 nan 0.000 0.445 219 A N 1.425 124.191 122.820 -0.089 0.000 1.972 219 A HA -0.093 4.345 4.320 0.197 0.000 0.219 219 A C 2.378 180.011 177.584 0.081 0.000 1.169 219 A CA 0.790 52.719 52.037 -0.179 0.000 0.635 219 A CB -0.436 18.305 19.000 -0.432 0.000 0.810 219 A HN 0.121 nan 8.150 nan 0.000 0.446 220 R N -0.201 120.326 120.500 0.044 0.000 2.062 220 R HA -0.100 4.358 4.340 0.197 0.000 0.231 220 R C 2.627 178.999 176.300 0.121 0.000 1.136 220 R CA 2.185 58.337 56.100 0.086 0.000 0.948 220 R CB -1.293 29.024 30.300 0.028 0.000 0.845 220 R HN 0.719 nan 8.270 nan 0.000 0.430 221 T N -0.461 114.134 114.554 0.069 0.000 2.788 221 T HA -0.101 4.368 4.350 0.197 0.000 0.268 221 T C 2.281 177.007 174.700 0.044 0.000 1.044 221 T CA 1.056 63.182 62.100 0.044 0.000 1.139 221 T CB -0.504 68.373 68.868 0.016 0.000 0.867 221 T HN 0.131 nan 8.240 nan 0.000 0.454 222 L N -0.723 120.549 121.223 0.081 0.000 1.989 222 L HA -0.074 4.385 4.340 0.197 0.000 0.211 222 L C 2.646 179.562 176.870 0.076 0.000 1.071 222 L CA 1.994 56.873 54.840 0.065 0.000 0.749 222 L CB -0.537 41.657 42.059 0.225 0.000 0.890 222 L HN 0.274 nan 8.230 nan 0.000 0.431 223 Y N 0.800 121.186 120.300 0.143 0.000 2.352 223 Y HA -0.260 4.399 4.550 0.182 0.000 0.292 223 Y C 2.630 178.528 175.900 -0.003 0.000 1.136 223 Y CA 1.468 59.606 58.100 0.064 0.000 1.227 223 Y CB -0.136 38.431 38.460 0.178 0.000 0.991 223 Y HN 0.377 nan 8.280 nan 0.000 0.545 224 Q N -0.183 119.636 119.800 0.033 0.000 2.541 224 Q HA -0.086 4.373 4.340 0.197 0.000 0.215 224 Q C -0.082 175.844 176.000 -0.124 0.000 0.977 224 Q CA 0.334 56.118 55.803 -0.032 0.000 0.934 224 Q CB -0.207 28.543 28.738 0.020 0.000 0.988 224 Q HN 0.324 nan 8.270 nan 0.000 0.521 225 Q N 1.472 121.161 119.800 -0.184 0.000 2.314 225 Q HA 0.074 4.532 4.340 0.197 0.000 0.258 225 Q C 0.525 176.388 176.000 -0.229 0.000 0.954 225 Q CA 0.085 55.773 55.803 -0.192 0.000 0.890 225 Q CB 1.218 29.826 28.738 -0.216 0.000 1.210 225 Q HN 0.340 nan 8.270 nan 0.000 0.410 226 R N 2.445 122.852 120.500 -0.154 0.000 2.096 226 R HA -0.171 4.287 4.340 0.197 0.000 0.240 226 R C 0.052 176.275 176.300 -0.128 0.000 1.139 226 R CA 1.799 57.822 56.100 -0.128 0.000 0.952 226 R CB 0.331 30.585 30.300 -0.077 0.000 0.854 226 R HN 0.596 nan 8.270 nan 0.000 0.436 227 D N 0.144 120.480 120.400 -0.107 0.000 2.342 227 D HA 0.069 4.828 4.640 0.197 0.000 0.221 227 D C -0.489 175.805 176.300 -0.010 0.000 1.101 227 D CA 0.130 54.110 54.000 -0.033 0.000 0.837 227 D CB 0.815 41.639 40.800 0.040 0.000 0.938 227 D HN 0.006 nan 8.370 nan 0.000 0.508 228 V N 1.771 121.566 119.914 -0.199 0.000 2.364 228 V HA 0.158 4.396 4.120 0.197 0.000 0.272 228 V C 0.349 176.263 176.094 -0.300 0.000 1.036 228 V CA -0.451 61.696 62.300 -0.255 0.000 0.880 228 V CB 1.110 32.670 31.823 -0.439 0.000 0.991 228 V HN 0.024 nan 8.190 nan 0.000 0.460 229 N N 3.425 122.081 118.700 -0.073 0.000 2.282 229 N HA 0.555 5.413 4.740 0.197 0.000 0.240 229 N C 0.324 175.915 175.510 0.136 0.000 1.182 229 N CA 0.222 53.291 53.050 0.033 0.000 0.874 229 N CB 1.337 39.869 38.487 0.075 0.000 1.126 229 N HN 0.893 nan 8.380 nan 0.000 0.516 230 G N -0.096 108.677 108.800 -0.045 0.000 2.362 230 G HA2 0.250 4.328 3.960 0.197 0.000 0.288 230 G HA3 0.250 4.328 3.960 0.197 0.000 0.288 230 G C -2.018 172.559 174.900 -0.538 0.000 1.305 230 G CA -1.027 43.975 45.100 -0.163 0.000 0.910 230 G HN 0.030 nan 8.290 nan 0.000 0.518 231 F N -1.147 118.934 119.950 0.218 0.000 2.613 231 F HA 0.743 5.384 4.527 0.189 0.000 0.310 231 F C -0.285 175.632 175.800 0.195 0.000 1.085 231 F CA -0.858 57.279 58.000 0.228 0.000 0.945 231 F CB 2.387 41.511 39.000 0.206 0.000 1.298 231 F HN 0.457 nan 8.300 nan 0.000 0.455 232 L N 3.340 124.783 121.223 0.367 0.000 2.457 232 L HA 0.584 5.042 4.340 0.197 0.000 0.252 232 L C -1.210 175.781 176.870 0.203 0.000 1.132 232 L CA -0.429 54.556 54.840 0.242 0.000 0.938 232 L CB 0.552 42.707 42.059 0.161 0.000 1.246 232 L HN 0.363 nan 8.230 nan 0.000 0.476 233 V N 2.905 122.974 119.914 0.260 0.000 2.583 233 V HA 0.875 5.113 4.120 0.197 0.000 0.287 233 V C 0.929 177.073 176.094 0.083 0.000 1.051 233 V CA 0.306 62.725 62.300 0.198 0.000 1.010 233 V CB 0.545 32.565 31.823 0.328 0.000 0.988 233 V HN 0.798 nan 8.190 nan 0.000 0.478 234 G N 1.617 110.443 108.800 0.044 0.000 2.663 234 G HA2 0.712 4.790 3.960 0.197 0.000 0.299 234 G HA3 0.712 4.790 3.960 0.197 0.000 0.299 234 G C -0.002 174.886 174.900 -0.019 0.000 1.372 234 G CA 0.367 45.457 45.100 -0.016 0.000 0.781 234 G HN 1.369 nan 8.290 nan 0.000 0.491 235 G N -0.300 108.462 108.800 -0.064 0.000 2.574 235 G HA2 0.157 4.235 3.960 0.197 0.000 0.286 235 G HA3 0.157 4.235 3.960 0.197 0.000 0.286 235 G C 1.535 176.413 174.900 -0.037 0.000 1.212 235 G CA 1.859 46.923 45.100 -0.059 0.000 0.979 235 G HN 2.128 nan 8.290 nan 0.000 0.557 236 A N -0.822 121.985 122.820 -0.021 0.000 2.209 236 A HA 0.405 4.843 4.320 0.197 0.000 0.212 236 A C 2.511 180.105 177.584 0.017 0.000 1.158 236 A CA 2.353 54.387 52.037 -0.006 0.000 0.742 236 A CB -0.351 18.645 19.000 -0.006 0.000 0.790 236 A HN 1.192 nan 8.150 nan 0.000 0.472 237 S N -0.772 114.943 115.700 0.025 0.000 2.496 237 S HA 0.187 4.775 4.470 0.197 0.000 0.224 237 S C 0.633 175.285 174.600 0.087 0.000 0.996 237 S CA -0.127 58.105 58.200 0.052 0.000 0.927 237 S CB -0.219 63.015 63.200 0.056 0.000 0.774 237 S HN 0.522 nan 8.310 nan 0.000 0.524 238 L N 3.214 124.478 121.223 0.069 0.000 2.363 238 L HA 0.248 4.706 4.340 0.197 0.000 0.286 238 L C -0.451 176.481 176.870 0.104 0.000 1.106 238 L CA 0.169 55.063 54.840 0.090 0.000 0.859 238 L CB -0.042 42.049 42.059 0.054 0.000 1.223 238 L HN 0.215 nan 8.230 nan 0.000 0.446 239 K N 3.515 124.005 120.400 0.150 0.000 2.507 239 K HA 0.474 4.912 4.320 0.197 0.000 0.284 239 K C -2.275 174.443 176.600 0.196 0.000 1.038 239 K CA -1.511 54.856 56.287 0.133 0.000 0.903 239 K CB 0.223 32.777 32.500 0.091 0.000 1.531 239 K HN -0.125 nan 8.250 nan 0.000 0.430 240 P HA -0.240 nan 4.420 nan 0.000 0.220 240 P C 0.358 177.785 177.300 0.211 0.000 1.144 240 P CA 1.374 64.579 63.100 0.175 0.000 0.800 240 P CB 0.015 31.771 31.700 0.094 0.000 0.772 241 E N -1.193 119.105 120.200 0.162 0.000 2.463 241 E HA -0.178 4.290 4.350 0.197 0.000 0.201 241 E C 1.715 178.395 176.600 0.133 0.000 1.045 241 E CA 0.443 56.912 56.400 0.115 0.000 0.872 241 E CB -1.229 28.510 29.700 0.066 0.000 0.797 241 E HN 0.293 nan 8.360 nan 0.000 0.538 242 F N 2.319 122.322 119.950 0.088 0.000 2.192 242 F HA -0.238 4.390 4.527 0.168 0.000 0.301 242 F C 2.051 177.855 175.800 0.007 0.000 1.079 242 F CA 1.028 59.063 58.000 0.059 0.000 1.303 242 F CB -0.068 39.023 39.000 0.151 0.000 1.024 242 F HN -0.171 nan 8.300 nan 0.000 0.494 243 V N 0.282 120.258 119.914 0.103 0.000 2.332 243 V HA -0.337 3.901 4.120 0.197 0.000 0.248 243 V C 2.118 178.140 176.094 -0.119 0.000 1.055 243 V CA 2.235 64.532 62.300 -0.004 0.000 1.038 243 V CB -0.752 31.146 31.823 0.125 0.000 0.651 243 V HN 0.277 nan 8.190 nan 0.000 0.450 244 D N -0.061 120.286 120.400 -0.088 0.000 2.144 244 D HA -0.115 4.643 4.640 0.197 0.000 0.199 244 D C 2.042 178.220 176.300 -0.204 0.000 0.984 244 D CA 1.265 55.198 54.000 -0.111 0.000 0.834 244 D CB -0.212 40.546 40.800 -0.069 0.000 0.955 244 D HN 0.423 nan 8.370 nan 0.000 0.465 245 I N 0.788 121.170 120.570 -0.312 0.000 2.226 245 I HA -0.241 4.047 4.170 0.197 0.000 0.245 245 I C 2.383 178.252 176.117 -0.413 0.000 1.100 245 I CA 0.705 61.740 61.300 -0.442 0.000 1.374 245 I CB -0.147 37.510 38.000 -0.573 0.000 1.057 245 I HN -0.044 nan 8.210 nan 0.000 0.413 246 I N 0.630 120.897 120.570 -0.505 0.000 2.118 246 I HA -0.360 3.928 4.170 0.197 0.000 0.241 246 I C 2.470 178.504 176.117 -0.139 0.000 1.070 246 I CA 1.674 62.761 61.300 -0.355 0.000 1.327 246 I CB -0.531 37.249 38.000 -0.366 0.000 1.034 246 I HN 0.174 nan 8.210 nan 0.000 0.405 247 K N 0.904 121.227 120.400 -0.128 0.000 2.103 247 K HA -0.171 4.267 4.320 0.197 0.000 0.207 247 K C 2.177 178.644 176.600 -0.222 0.000 1.048 247 K CA 1.494 57.704 56.287 -0.128 0.000 0.930 247 K CB -0.357 32.081 32.500 -0.103 0.000 0.716 247 K HN 0.366 nan 8.250 nan 0.000 0.444 248 A N 1.633 124.339 122.820 -0.189 0.000 2.076 248 A HA -0.114 4.325 4.320 0.197 0.000 0.220 248 A C 1.751 179.158 177.584 -0.296 0.000 1.160 248 A CA 1.694 53.633 52.037 -0.164 0.000 0.653 248 A CB -0.878 18.060 19.000 -0.104 0.000 0.801 248 A HN 0.448 nan 8.150 nan 0.000 0.455 249 T N -1.491 112.811 114.554 -0.420 0.000 3.792 249 T HA 0.326 4.794 4.350 0.197 0.000 0.233 249 T C 0.238 174.577 174.700 -0.602 0.000 0.860 249 T CA -0.159 61.404 62.100 -0.895 0.000 0.915 249 T CB -0.369 68.189 68.868 -0.517 0.000 1.216 249 T HN 0.539 nan 8.240 nan 0.000 0.664 250 Q N 0.000 119.541 119.800 -0.432 0.000 2.315 250 Q HA 0.000 4.458 4.340 0.197 0.000 0.214 250 Q CA 0.000 55.655 55.803 -0.246 0.000 1.022 250 Q CB 0.000 28.543 28.738 -0.325 0.000 1.108 250 Q HN 0.000 nan 8.270 nan 0.000 0.481