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 2raf_1_A DATA FIRST_RESID 2 DATA SEQUENCE EITIFGKGNX GQAIGHNFEI AGHEVTYYGS KDQATTLGEI VIXAVPYPAL DATA SEQUENCE AALAKQYATQ LKGKIVVDIT NPLNFDTWDD LVVPADSSAA QELQQQLPDS DATA SEQUENCE QVLKAFNTTF AATLQSGQVN GKEPTTVLVA GNDDSAKQRF TRALADSPLE DATA SEQUENCE VKDAGKLKRA RELEAXGFXQ XTLAASEQIG WTGGFAVVK 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 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.491 176.600 -0.182 0.000 1.382 2 E CA 0.000 56.349 56.400 -0.085 0.000 0.976 2 E CB 0.000 29.662 29.700 -0.063 0.000 0.812 3 I N 2.011 122.426 120.570 -0.258 0.000 2.378 3 I HA 0.365 4.535 4.170 -0.000 0.000 0.291 3 I C 0.284 176.186 176.117 -0.358 0.000 0.992 3 I CA -0.429 60.627 61.300 -0.406 0.000 1.154 3 I CB 1.462 39.057 38.000 -0.675 0.000 1.315 3 I HN 0.241 nan 8.210 nan 0.000 0.448 4 T N 7.305 121.666 114.554 -0.321 0.000 2.771 4 T HA 0.634 4.984 4.350 -0.000 0.000 0.281 4 T C 0.173 174.646 174.700 -0.378 0.000 0.982 4 T CA -0.289 61.608 62.100 -0.338 0.000 0.978 4 T CB 1.255 69.943 68.868 -0.299 0.000 0.930 4 T HN 0.269 nan 8.240 nan 0.000 0.447 5 I N 3.654 123.956 120.570 -0.446 0.000 2.382 5 I HA 0.382 4.552 4.170 -0.000 0.000 0.286 5 I C -0.879 175.091 176.117 -0.245 0.000 1.002 5 I CA -0.784 60.339 61.300 -0.296 0.000 1.135 5 I CB 1.211 39.024 38.000 -0.312 0.000 1.288 5 I HN 0.504 nan 8.210 nan 0.000 0.448 6 F N 4.091 124.072 119.950 0.052 0.000 2.404 6 F HA 0.615 5.142 4.527 -0.000 0.000 0.358 6 F C 0.908 176.765 175.800 0.095 0.000 1.120 6 F CA -0.496 57.557 58.000 0.088 0.000 1.144 6 F CB 1.405 40.423 39.000 0.029 0.000 1.133 6 F HN 0.613 nan 8.300 nan 0.000 0.495 7 G N 3.522 112.490 108.800 0.280 0.000 3.448 7 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.685 7 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.685 7 G C -0.239 174.764 174.900 0.172 0.000 1.151 7 G CA -1.055 44.160 45.100 0.191 0.000 1.023 7 G HN 0.678 nan 8.290 nan 0.000 0.499 8 K N 1.200 121.671 120.400 0.119 0.000 2.446 8 K HA 0.289 4.609 4.320 -0.000 0.000 0.203 8 K C 1.713 178.313 176.600 -0.000 0.000 1.027 8 K CA 0.260 56.575 56.287 0.047 0.000 1.166 8 K CB 0.816 33.311 32.500 -0.008 0.000 0.869 8 K HN 0.653 nan 8.250 nan 0.000 0.504 9 G N 0.722 109.540 108.800 0.032 0.000 2.504 9 G HA2 0.046 4.005 3.960 -0.000 0.000 0.257 9 G HA3 0.046 4.005 3.960 -0.000 0.000 0.257 9 G C 0.172 175.078 174.900 0.010 0.000 1.451 9 G CA -0.586 44.520 45.100 0.010 0.000 1.059 9 G HN 0.095 nan 8.290 nan 0.000 0.550 13 Q N 0.637 120.516 119.800 0.132 0.000 2.084 13 Q HA 0.086 4.426 4.340 -0.000 0.000 0.202 13 Q C 2.893 178.968 176.000 0.126 0.000 0.978 13 Q CA 1.846 57.702 55.803 0.087 0.000 0.844 13 Q CB -0.138 28.574 28.738 -0.044 0.000 0.898 13 Q HN 0.494 nan 8.270 nan 0.000 0.426 14 A N 0.723 123.588 122.820 0.075 0.000 1.898 14 A HA -0.145 4.175 4.320 -0.000 0.000 0.216 14 A C 2.028 179.656 177.584 0.072 0.000 1.181 14 A CA 1.028 53.110 52.037 0.076 0.000 0.620 14 A CB -0.532 18.498 19.000 0.049 0.000 0.819 14 A HN 0.288 nan 8.150 nan 0.000 0.442 15 I N -0.369 120.185 120.570 -0.026 0.000 2.202 15 I HA -0.177 3.993 4.170 -0.000 0.000 0.242 15 I C 2.707 178.890 176.117 0.109 0.000 1.091 15 I CA 1.141 62.346 61.300 -0.160 0.000 1.368 15 I CB -0.613 37.163 38.000 -0.373 0.000 1.058 15 I HN 0.392 nan 8.210 nan 0.000 0.410 16 G N -0.291 108.640 108.800 0.217 0.000 2.422 16 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.218 16 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.218 16 G C 1.488 176.563 174.900 0.292 0.000 1.146 16 G CA 1.177 46.447 45.100 0.284 0.000 0.769 16 G HN 0.419 nan 8.290 nan 0.000 0.547 17 H N 1.318 120.483 119.070 0.159 0.000 2.353 17 H HA -0.054 4.502 4.556 -0.000 0.000 0.298 17 H C 2.418 177.783 175.328 0.062 0.000 1.103 17 H CA 2.070 58.176 56.048 0.097 0.000 1.293 17 H CB -0.207 29.588 29.762 0.054 0.000 1.372 17 H HN 0.265 nan 8.280 nan 0.000 0.501 18 N N -0.606 118.040 118.700 -0.091 0.000 2.216 18 N HA -0.121 4.619 4.740 -0.000 0.000 0.183 18 N C 1.638 177.035 175.510 -0.188 0.000 1.017 18 N CA 1.091 54.009 53.050 -0.221 0.000 0.861 18 N CB -0.265 38.106 38.487 -0.194 0.000 0.986 18 N HN 0.321 nan 8.380 nan 0.000 0.428 19 F N 2.025 121.969 119.950 -0.009 0.000 2.186 19 F HA -0.030 4.497 4.527 -0.000 0.000 0.299 19 F C 2.383 178.223 175.800 0.067 0.000 1.090 19 F CA 0.814 58.848 58.000 0.057 0.000 1.307 19 F CB -0.256 38.742 39.000 -0.002 0.000 1.019 19 F HN 0.026 nan 8.300 nan 0.000 0.489 20 E N 0.393 120.689 120.200 0.161 0.000 2.072 20 E HA -0.188 4.162 4.350 -0.000 0.000 0.191 20 E C 2.307 178.896 176.600 -0.018 0.000 0.985 20 E CA 1.338 57.784 56.400 0.076 0.000 0.801 20 E CB -0.299 29.451 29.700 0.084 0.000 0.750 20 E HN 0.374 nan 8.360 nan 0.000 0.452 21 I N 1.164 121.667 120.570 -0.112 0.000 2.208 21 I HA -0.274 3.896 4.170 -0.000 0.000 0.245 21 I C 2.271 178.329 176.117 -0.098 0.000 1.097 21 I CA 1.003 62.217 61.300 -0.143 0.000 1.363 21 I CB -0.222 37.635 38.000 -0.239 0.000 1.051 21 I HN 0.082 nan 8.210 nan 0.000 0.413 22 A N 0.252 123.029 122.820 -0.071 0.000 2.239 22 A HA 0.211 4.531 4.320 -0.000 0.000 0.209 22 A C 1.781 179.221 177.584 -0.239 0.000 1.171 22 A CA 0.894 52.884 52.037 -0.079 0.000 0.768 22 A CB -0.782 18.243 19.000 0.041 0.000 0.790 22 A HN 0.640 nan 8.150 nan 0.000 0.478 23 G N -1.330 107.346 108.800 -0.207 0.000 2.132 23 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.234 23 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.234 23 G C -0.035 174.666 174.900 -0.332 0.000 0.989 23 G CA 0.192 45.140 45.100 -0.253 0.000 0.676 23 G HN 0.689 nan 8.290 nan 0.000 0.522 24 H N 0.535 119.623 119.070 0.031 0.000 2.496 24 H HA 0.498 5.054 4.556 -0.000 0.000 0.342 24 H C 0.148 175.472 175.328 -0.006 0.000 1.170 24 H CA 0.233 56.292 56.048 0.017 0.000 1.274 24 H CB 1.265 31.053 29.762 0.043 0.000 1.538 24 H HN 0.464 nan 8.280 nan 0.000 0.542 25 E N 0.617 120.880 120.200 0.104 0.000 2.194 25 E HA 0.396 4.746 4.350 -0.000 0.000 0.284 25 E C -0.297 176.275 176.600 -0.046 0.000 1.035 25 E CA -0.847 55.565 56.400 0.020 0.000 0.836 25 E CB 0.731 30.431 29.700 0.001 0.000 1.070 25 E HN 0.345 nan 8.360 nan 0.000 0.401 26 V N 3.253 123.118 119.914 -0.082 0.000 2.417 26 V HA 0.527 4.647 4.120 -0.000 0.000 0.291 26 V C 0.035 175.932 176.094 -0.328 0.000 1.024 26 V CA -0.644 61.502 62.300 -0.257 0.000 0.861 26 V CB 2.037 33.691 31.823 -0.282 0.000 0.985 26 V HN 0.949 nan 8.190 nan 0.000 0.436 27 T N 4.591 118.880 114.554 -0.442 0.000 2.807 27 T HA 0.663 5.013 4.350 -0.000 0.000 0.279 27 T C -1.100 173.202 174.700 -0.663 0.000 0.993 27 T CA -0.254 61.587 62.100 -0.433 0.000 0.970 27 T CB 0.862 69.542 68.868 -0.313 0.000 0.950 27 T HN 0.430 nan 8.240 nan 0.000 0.441 28 Y N 1.525 121.523 120.300 -0.503 0.000 2.377 28 Y HA 0.578 5.128 4.550 -0.000 0.000 0.339 28 Y C -0.714 174.773 175.900 -0.688 0.000 1.011 28 Y CA -1.096 56.739 58.100 -0.441 0.000 1.093 28 Y CB 1.320 39.640 38.460 -0.233 0.000 1.201 28 Y HN 0.578 nan 8.280 nan 0.000 0.455 29 Y N 1.020 121.301 120.300 -0.031 0.000 2.346 29 Y HA 0.600 5.150 4.550 -0.000 0.000 0.332 29 Y C 0.582 176.562 175.900 0.133 0.000 0.985 29 Y CA -1.254 56.861 58.100 0.024 0.000 1.112 29 Y CB 1.750 40.190 38.460 -0.034 0.000 1.170 29 Y HN 0.765 nan 8.280 nan 0.000 0.447 30 G N 0.326 109.274 108.800 0.247 0.000 2.525 30 G HA2 0.296 4.256 3.960 -0.000 0.000 0.287 30 G HA3 0.296 4.256 3.960 -0.000 0.000 0.287 30 G C 0.870 175.896 174.900 0.209 0.000 1.350 30 G CA -0.139 45.076 45.100 0.192 0.000 1.039 30 G HN 0.664 nan 8.290 nan 0.000 0.513 31 S N -0.730 115.054 115.700 0.139 0.000 2.419 31 S HA -0.050 4.420 4.470 -0.000 0.000 0.233 31 S C 1.511 176.173 174.600 0.102 0.000 1.016 31 S CA 1.014 59.281 58.200 0.111 0.000 0.974 31 S CB -0.007 63.233 63.200 0.065 0.000 0.786 31 S HN 0.356 nan 8.310 nan 0.000 0.492 32 K N 1.529 121.988 120.400 0.099 0.000 2.387 32 K HA 0.333 4.653 4.320 -0.000 0.000 0.198 32 K C -0.624 176.045 176.600 0.115 0.000 1.022 32 K CA 0.041 56.379 56.287 0.086 0.000 1.128 32 K CB -0.040 32.495 32.500 0.060 0.000 0.853 32 K HN 0.487 nan 8.250 nan 0.000 0.523 33 D N 1.221 121.726 120.400 0.175 0.000 2.228 33 D HA 0.277 4.917 4.640 -0.000 0.000 0.247 33 D C -0.283 176.172 176.300 0.258 0.000 0.995 33 D CA -0.382 53.761 54.000 0.237 0.000 0.903 33 D CB 1.408 42.410 40.800 0.335 0.000 1.205 33 D HN -0.211 nan 8.370 nan 0.000 0.459 34 Q N 0.078 120.014 119.800 0.227 0.000 2.353 34 Q HA 0.668 5.008 4.340 -0.000 0.000 0.268 34 Q C -0.909 175.095 176.000 0.006 0.000 1.045 34 Q CA -0.780 55.118 55.803 0.159 0.000 0.811 34 Q CB 2.317 31.122 28.738 0.112 0.000 1.305 34 Q HN 0.471 nan 8.270 nan 0.000 0.447 35 A N 0.839 123.539 122.820 -0.200 0.000 2.290 35 A HA 0.490 4.810 4.320 -0.000 0.000 0.310 35 A C 0.818 178.371 177.584 -0.053 0.000 1.202 35 A CA -0.185 51.490 52.037 -0.604 0.000 0.837 35 A CB 0.347 18.637 19.000 -1.184 0.000 1.139 35 A HN 0.876 nan 8.150 nan 0.000 0.509 36 T N -1.055 113.491 114.554 -0.013 0.000 3.051 36 T HA 0.266 4.616 4.350 -0.000 0.000 0.255 36 T C 0.681 175.407 174.700 0.042 0.000 1.085 36 T CA 1.034 63.162 62.100 0.047 0.000 1.109 36 T CB -0.048 68.855 68.868 0.059 0.000 0.921 36 T HN 0.916 nan 8.240 nan 0.000 0.488 37 T N 0.366 114.930 114.554 0.016 0.000 2.885 37 T HA 0.594 4.944 4.350 -0.000 0.000 0.322 37 T C -2.065 172.623 174.700 -0.020 0.000 1.387 37 T CA -0.909 61.200 62.100 0.016 0.000 1.041 37 T CB 1.238 70.121 68.868 0.025 0.000 1.287 37 T HN 0.257 nan 8.240 nan 0.000 0.491 38 L N 2.740 123.952 121.223 -0.019 0.000 2.342 38 L HA 0.740 5.080 4.340 -0.000 0.000 0.271 38 L C 1.308 178.153 176.870 -0.042 0.000 1.008 38 L CA -1.184 53.625 54.840 -0.051 0.000 0.818 38 L CB 1.799 43.839 42.059 -0.031 0.000 1.296 38 L HN 0.849 nan 8.230 nan 0.000 0.427 39 G N -0.069 108.687 108.800 -0.073 0.000 2.653 39 G HA2 0.047 4.007 3.960 -0.000 0.000 0.265 39 G HA3 0.047 4.007 3.960 -0.000 0.000 0.265 39 G C 0.587 175.448 174.900 -0.065 0.000 1.237 39 G CA -0.192 44.861 45.100 -0.079 0.000 0.946 39 G HN 0.862 nan 8.290 nan 0.000 0.522 40 E N -1.169 118.991 120.200 -0.067 0.000 2.110 40 E HA -0.069 4.281 4.350 -0.000 0.000 0.193 40 E C 0.400 176.973 176.600 -0.045 0.000 0.988 40 E CA 0.553 56.926 56.400 -0.045 0.000 0.804 40 E CB -0.030 29.644 29.700 -0.043 0.000 0.745 40 E HN 0.364 nan 8.360 nan 0.000 0.458 41 I N 1.732 122.246 120.570 -0.095 0.000 2.378 41 I HA 0.203 4.372 4.170 -0.000 0.000 0.291 41 I C -0.983 175.067 176.117 -0.112 0.000 0.992 41 I CA -0.802 60.449 61.300 -0.082 0.000 1.154 41 I CB 2.042 39.956 38.000 -0.144 0.000 1.315 41 I HN -0.178 nan 8.210 nan 0.000 0.448 42 V N 6.997 126.896 119.914 -0.025 0.000 2.444 42 V HA 0.445 4.565 4.120 -0.000 0.000 0.294 42 V C 0.210 176.345 176.094 0.067 0.000 1.022 42 V CA -0.572 61.725 62.300 -0.005 0.000 0.850 42 V CB 1.666 33.527 31.823 0.064 0.000 0.992 42 V HN 0.432 nan 8.190 nan 0.000 0.426 46 V N -2.764 117.224 119.914 0.123 0.000 3.074 46 V HA 0.949 5.069 4.120 -0.000 0.000 0.314 46 V C -2.925 173.215 176.094 0.077 0.000 1.117 46 V CA -2.550 59.804 62.300 0.090 0.000 1.014 46 V CB 1.061 32.927 31.823 0.071 0.000 1.057 46 V HN 0.211 nan 8.190 nan 0.000 0.438 47 P HA 0.163 nan 4.420 nan 0.000 0.269 47 P C 0.111 177.456 177.300 0.074 0.000 1.209 47 P CA 0.095 63.225 63.100 0.050 0.000 0.776 47 P CB 0.179 31.870 31.700 -0.016 0.000 0.876 48 Y N 6.021 126.347 120.300 0.043 0.000 2.102 48 Y HA -0.214 4.336 4.550 -0.000 0.000 0.280 48 Y C -0.883 175.030 175.900 0.022 0.000 1.178 48 Y CA 2.147 60.273 58.100 0.042 0.000 1.146 48 Y CB -1.998 36.497 38.460 0.059 0.000 0.968 48 Y HN 0.418 nan 8.280 nan 0.000 0.504 49 P HA -0.117 nan 4.420 nan 0.000 0.221 49 P C 1.071 178.255 177.300 -0.192 0.000 1.145 49 P CA 2.019 65.020 63.100 -0.164 0.000 0.795 49 P CB -0.289 31.407 31.700 -0.006 0.000 0.775 50 A N -1.246 121.488 122.820 -0.143 0.000 2.123 50 A HA -0.016 4.303 4.320 -0.000 0.000 0.214 50 A C 1.943 179.442 177.584 -0.143 0.000 1.152 50 A CA 0.412 52.381 52.037 -0.113 0.000 0.728 50 A CB -1.240 17.727 19.000 -0.056 0.000 0.814 50 A HN 0.104 nan 8.150 nan 0.000 0.464 51 L N 0.031 121.131 121.223 -0.205 0.000 1.989 51 L HA -0.116 4.224 4.340 -0.000 0.000 0.211 51 L C 2.692 179.467 176.870 -0.158 0.000 1.071 51 L CA 2.296 57.034 54.840 -0.170 0.000 0.749 51 L CB -0.748 41.194 42.059 -0.196 0.000 0.890 51 L HN 0.339 nan 8.230 nan 0.000 0.431 52 A N -0.861 121.839 122.820 -0.199 0.000 1.898 52 A HA -0.072 4.248 4.320 -0.000 0.000 0.216 52 A C 2.420 179.938 177.584 -0.111 0.000 1.181 52 A CA 1.709 53.664 52.037 -0.136 0.000 0.620 52 A CB -1.130 17.788 19.000 -0.136 0.000 0.819 52 A HN 0.551 nan 8.150 nan 0.000 0.442 53 A N -0.545 122.205 122.820 -0.118 0.000 1.933 53 A HA -0.030 4.290 4.320 -0.000 0.000 0.218 53 A C 2.131 179.647 177.584 -0.114 0.000 1.175 53 A CA 1.719 53.693 52.037 -0.105 0.000 0.628 53 A CB -0.576 18.367 19.000 -0.095 0.000 0.814 53 A HN 0.649 nan 8.150 nan 0.000 0.444 54 L N -0.270 120.881 121.223 -0.119 0.000 2.027 54 L HA -0.024 4.316 4.340 -0.000 0.000 0.206 54 L C 2.678 179.488 176.870 -0.100 0.000 1.074 54 L CA 2.171 56.928 54.840 -0.138 0.000 0.745 54 L CB -0.758 41.187 42.059 -0.190 0.000 0.898 54 L HN 0.326 nan 8.230 nan 0.000 0.433 55 A N -0.618 122.150 122.820 -0.087 0.000 1.940 55 A HA -0.278 4.042 4.320 -0.000 0.000 0.219 55 A C 2.444 180.001 177.584 -0.046 0.000 1.176 55 A CA 2.029 54.038 52.037 -0.047 0.000 0.631 55 A CB -0.623 18.353 19.000 -0.040 0.000 0.814 55 A HN 0.530 nan 8.150 nan 0.000 0.446 56 K N -0.517 119.838 120.400 -0.075 0.000 2.025 56 K HA -0.207 4.113 4.320 -0.000 0.000 0.207 56 K C 2.306 178.826 176.600 -0.132 0.000 1.049 56 K CA 1.568 57.804 56.287 -0.086 0.000 0.933 56 K CB -0.238 32.210 32.500 -0.087 0.000 0.714 56 K HN 0.603 nan 8.250 nan 0.000 0.438 57 Q N -0.511 119.169 119.800 -0.200 0.000 2.112 57 Q HA -0.196 4.143 4.340 -0.000 0.000 0.206 57 Q C 0.479 176.148 176.000 -0.553 0.000 0.987 57 Q CA 1.740 57.303 55.803 -0.398 0.000 0.858 57 Q CB 0.006 28.436 28.738 -0.513 0.000 0.905 57 Q HN 0.459 nan 8.270 nan 0.000 0.420 58 Y N -0.793 119.425 120.300 -0.136 0.000 2.683 58 Y HA 0.381 4.931 4.550 -0.000 0.000 0.297 58 Y C 1.393 177.257 175.900 -0.060 0.000 1.147 58 Y CA -0.020 58.022 58.100 -0.096 0.000 1.274 58 Y CB -0.114 38.277 38.460 -0.115 0.000 1.143 58 Y HN 0.216 nan 8.280 nan 0.000 0.527 59 A N -0.098 122.727 122.820 0.008 0.000 1.903 59 A HA -0.252 4.068 4.320 -0.000 0.000 0.219 59 A C 2.294 179.891 177.584 0.021 0.000 1.191 59 A CA 2.753 54.794 52.037 0.006 0.000 0.638 59 A CB -0.969 18.016 19.000 -0.025 0.000 0.823 59 A HN 0.411 nan 8.150 nan 0.000 0.451 60 T N -0.213 114.350 114.554 0.016 0.000 2.737 60 T HA -0.142 4.208 4.350 -0.000 0.000 0.265 60 T C 2.038 176.765 174.700 0.044 0.000 1.038 60 T CA 1.850 63.963 62.100 0.022 0.000 1.144 60 T CB -0.312 68.561 68.868 0.009 0.000 0.866 60 T HN 0.610 nan 8.240 nan 0.000 0.434 61 Q N 0.677 120.525 119.800 0.080 0.000 2.291 61 Q HA 0.167 4.507 4.340 -0.000 0.000 0.205 61 Q C 2.053 178.097 176.000 0.074 0.000 0.970 61 Q CA 0.757 56.614 55.803 0.089 0.000 0.876 61 Q CB -0.438 28.386 28.738 0.144 0.000 0.935 61 Q HN 0.441 nan 8.270 nan 0.000 0.455 62 L N 0.198 121.469 121.223 0.080 0.000 2.478 62 L HA 0.003 4.343 4.340 -0.000 0.000 0.223 62 L C 0.235 177.128 176.870 0.039 0.000 1.140 62 L CA 0.183 55.060 54.840 0.062 0.000 0.842 62 L CB -0.045 42.053 42.059 0.066 0.000 0.953 62 L HN 0.053 nan 8.230 nan 0.000 0.452 63 K N 0.724 121.143 120.400 0.033 0.000 2.451 63 K HA 0.166 4.485 4.320 -0.000 0.000 0.280 63 K C 1.113 177.726 176.600 0.020 0.000 1.020 63 K CA 0.701 57.002 56.287 0.022 0.000 1.008 63 K CB 0.328 32.838 32.500 0.017 0.000 0.917 63 K HN 0.225 nan 8.250 nan 0.000 0.478 64 G N 2.055 110.865 108.800 0.017 0.000 2.162 64 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.260 64 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.260 64 G C -0.140 174.769 174.900 0.016 0.000 0.976 64 G CA 0.173 45.282 45.100 0.015 0.000 0.655 64 G HN 0.431 nan 8.290 nan 0.000 0.533 65 K N -0.084 120.328 120.400 0.019 0.000 2.123 65 K HA 0.648 4.968 4.320 -0.000 0.000 0.248 65 K C 0.563 177.177 176.600 0.023 0.000 0.969 65 K CA -1.120 55.179 56.287 0.019 0.000 0.882 65 K CB 1.460 33.974 32.500 0.022 0.000 1.080 65 K HN 0.209 nan 8.250 nan 0.000 0.441 66 I N 1.918 122.504 120.570 0.026 0.000 2.396 66 I HA 0.078 4.248 4.170 -0.000 0.000 0.289 66 I C -0.347 175.795 176.117 0.042 0.000 1.056 66 I CA -0.581 60.741 61.300 0.037 0.000 1.365 66 I CB 0.770 38.808 38.000 0.064 0.000 1.407 66 I HN -0.033 nan 8.210 nan 0.000 0.509 67 V N 7.734 127.669 119.914 0.035 0.000 2.444 67 V HA 0.310 4.430 4.120 -0.000 0.000 0.294 67 V C -0.098 176.024 176.094 0.047 0.000 1.022 67 V CA -0.684 61.647 62.300 0.051 0.000 0.850 67 V CB 1.884 33.734 31.823 0.046 0.000 0.992 67 V HN 0.356 nan 8.190 nan 0.000 0.426 68 V N 3.655 123.622 119.914 0.088 0.000 2.347 68 V HA 0.359 4.479 4.120 -0.000 0.000 0.280 68 V C -0.279 175.893 176.094 0.130 0.000 1.021 68 V CA -0.461 61.895 62.300 0.094 0.000 0.847 68 V CB 1.692 33.636 31.823 0.201 0.000 0.990 68 V HN 0.943 nan 8.190 nan 0.000 0.444 69 D N 4.614 125.069 120.400 0.093 0.000 2.313 69 D HA 0.306 4.946 4.640 -0.000 0.000 0.239 69 D C 0.730 177.118 176.300 0.146 0.000 1.142 69 D CA -0.422 53.647 54.000 0.115 0.000 0.847 69 D CB 1.227 42.079 40.800 0.086 0.000 1.082 69 D HN 0.579 nan 8.370 nan 0.000 0.480 70 I N 1.024 121.710 120.570 0.194 0.000 3.976 70 I HA 0.217 4.387 4.170 -0.000 0.000 0.337 70 I C 0.398 176.634 176.117 0.197 0.000 1.359 70 I CA -0.468 60.972 61.300 0.234 0.000 1.098 70 I CB -0.048 38.127 38.000 0.293 0.000 1.027 70 I HN 0.246 nan 8.210 nan 0.000 0.394 71 T N 0.130 114.790 114.554 0.177 0.000 2.926 71 T HA 0.219 4.569 4.350 -0.000 0.000 0.307 71 T C 0.157 174.938 174.700 0.135 0.000 1.059 71 T CA -0.400 61.810 62.100 0.184 0.000 1.122 71 T CB 0.784 69.801 68.868 0.248 0.000 0.972 71 T HN 0.246 nan 8.240 nan 0.000 0.545 72 N N 4.032 122.809 118.700 0.130 0.000 2.621 72 N HA 0.273 5.013 4.740 -0.000 0.000 0.237 72 N C -2.460 173.021 175.510 -0.050 0.000 0.997 72 N CA -1.596 51.477 53.050 0.038 0.000 0.918 72 N CB 1.753 40.288 38.487 0.080 0.000 1.122 72 N HN 0.571 nan 8.380 nan 0.000 0.510 73 P HA 0.120 nan 4.420 nan 0.000 0.225 73 P C -0.109 176.900 177.300 -0.485 0.000 1.768 73 P CA -0.376 62.471 63.100 -0.421 0.000 0.943 73 P CB -0.048 31.164 31.700 -0.813 0.000 1.936 74 L N 1.542 122.431 121.223 -0.557 0.000 2.452 74 L HA 0.177 4.517 4.340 -0.000 0.000 0.267 74 L C 1.228 177.695 176.870 -0.671 0.000 1.188 74 L CA 0.191 54.465 54.840 -0.944 0.000 0.821 74 L CB -0.076 40.982 42.059 -1.668 0.000 1.102 74 L HN 0.122 nan 8.230 nan 0.000 0.470 75 N N 1.534 119.882 118.700 -0.586 0.000 2.402 75 N HA 0.001 4.741 4.740 -0.000 0.000 0.259 75 N C 0.427 175.734 175.510 -0.338 0.000 1.167 75 N CA 0.292 53.171 53.050 -0.286 0.000 0.949 75 N CB 0.161 38.541 38.487 -0.178 0.000 1.212 75 N HN 0.401 nan 8.380 nan 0.000 0.493 76 F N 1.209 121.079 119.950 -0.133 0.000 2.748 76 F HA 0.046 4.573 4.527 -0.000 0.000 0.299 76 F C 1.645 177.577 175.800 0.219 0.000 1.154 76 F CA 0.154 58.144 58.000 -0.018 0.000 1.446 76 F CB 0.377 39.401 39.000 0.040 0.000 1.112 76 F HN 0.393 nan 8.300 nan 0.000 0.584 77 D N -0.810 119.750 120.400 0.267 0.000 2.162 77 D HA -0.094 4.546 4.640 -0.000 0.000 0.203 77 D C 2.410 178.848 176.300 0.230 0.000 0.967 77 D CA 1.985 56.119 54.000 0.224 0.000 0.840 77 D CB -0.376 40.508 40.800 0.140 0.000 0.972 77 D HN 0.289 nan 8.370 nan 0.000 0.482 78 T N -4.745 109.927 114.554 0.197 0.000 3.000 78 T HA -0.021 4.329 4.350 -0.000 0.000 0.248 78 T C 0.662 175.557 174.700 0.325 0.000 1.034 78 T CA -0.091 62.128 62.100 0.198 0.000 1.060 78 T CB -0.209 68.728 68.868 0.114 0.000 0.983 78 T HN 0.122 nan 8.240 nan 0.000 0.482 79 W N 1.551 122.847 121.300 -0.006 0.000 4.973 79 W HA -0.157 4.502 4.660 -0.000 0.000 0.350 79 W C 0.327 176.952 176.519 0.176 0.000 1.280 79 W CA 0.827 58.189 57.345 0.029 0.000 0.854 79 W CB -1.966 27.546 29.460 0.087 0.000 2.367 79 W HN 0.477 nan 8.180 nan 0.000 1.511 80 D N -0.827 119.718 120.400 0.242 0.000 2.527 80 D HA 0.093 4.733 4.640 -0.000 0.000 0.224 80 D C 0.065 176.490 176.300 0.208 0.000 1.217 80 D CA 0.414 54.583 54.000 0.282 0.000 0.819 80 D CB 0.434 41.342 40.800 0.180 0.000 1.061 80 D HN 0.045 nan 8.370 nan 0.000 0.515 81 D N -0.467 119.921 120.400 -0.019 0.000 2.653 81 D HA 0.249 4.889 4.640 -0.000 0.000 0.258 81 D C -0.674 175.333 176.300 -0.489 0.000 1.252 81 D CA -0.495 53.423 54.000 -0.137 0.000 0.777 81 D CB 1.684 42.439 40.800 -0.075 0.000 1.339 81 D HN -0.068 nan 8.370 nan 0.000 0.422 82 L N 0.557 121.528 121.223 -0.419 0.000 2.416 82 L HA 0.417 4.757 4.340 -0.000 0.000 0.262 82 L C 1.448 178.137 176.870 -0.301 0.000 1.093 82 L CA -0.768 53.795 54.840 -0.462 0.000 0.801 82 L CB 1.413 43.249 42.059 -0.372 0.000 1.191 82 L HN 0.292 nan 8.230 nan 0.000 0.459 83 V N -0.667 119.051 119.914 -0.326 0.000 3.342 83 V HA 0.210 4.330 4.120 -0.000 0.000 0.322 83 V C 0.138 176.112 176.094 -0.200 0.000 1.370 83 V CA -0.313 61.854 62.300 -0.221 0.000 1.170 83 V CB 0.096 31.817 31.823 -0.170 0.000 1.101 83 V HN 0.453 nan 8.190 nan 0.000 0.442 84 V N -3.478 116.306 119.914 -0.218 0.000 3.019 84 V HA 0.798 4.918 4.120 -0.000 0.000 0.317 84 V C -2.688 173.357 176.094 -0.082 0.000 1.094 84 V CA -2.677 59.542 62.300 -0.135 0.000 1.000 84 V CB 1.093 32.818 31.823 -0.164 0.000 1.060 84 V HN 0.194 nan 8.190 nan 0.000 0.443 85 P HA 0.275 nan 4.420 nan 0.000 0.266 85 P C 0.762 178.044 177.300 -0.030 0.000 1.195 85 P CA 0.460 63.544 63.100 -0.027 0.000 0.768 85 P CB 0.898 32.591 31.700 -0.012 0.000 0.838 86 A N 3.020 125.827 122.820 -0.022 0.000 2.076 86 A HA -0.182 4.138 4.320 -0.000 0.000 0.220 86 A C 1.288 178.867 177.584 -0.009 0.000 1.160 86 A CA 1.925 53.954 52.037 -0.013 0.000 0.653 86 A CB -0.888 18.110 19.000 -0.004 0.000 0.801 86 A HN 0.667 nan 8.150 nan 0.000 0.455 87 D N -1.791 118.604 120.400 -0.008 0.000 2.388 87 D HA 0.288 4.928 4.640 -0.000 0.000 0.221 87 D C 0.371 176.667 176.300 -0.007 0.000 1.133 87 D CA 0.569 54.565 54.000 -0.006 0.000 0.831 87 D CB -0.046 40.751 40.800 -0.004 0.000 0.962 87 D HN 0.182 nan 8.370 nan 0.000 0.502 88 S N -0.761 114.932 115.700 -0.011 0.000 3.144 88 S HA 0.793 5.263 4.470 -0.000 0.000 0.325 88 S C -1.502 173.088 174.600 -0.016 0.000 1.161 88 S CA -0.059 58.136 58.200 -0.009 0.000 0.920 88 S CB 1.011 64.208 63.200 -0.004 0.000 1.340 88 S HN 0.395 nan 8.310 nan 0.000 0.681 89 S N -0.501 115.192 115.700 -0.011 0.000 2.587 89 S HA 0.685 5.155 4.470 -0.000 0.000 0.269 89 S C 0.504 175.111 174.600 0.012 0.000 1.154 89 S CA -0.079 58.112 58.200 -0.015 0.000 0.824 89 S CB 0.712 63.909 63.200 -0.005 0.000 1.118 89 S HN 1.302 nan 8.310 nan 0.000 0.462 90 A N 1.137 123.969 122.820 0.020 0.000 1.972 90 A HA 0.302 4.622 4.320 -0.000 0.000 0.219 90 A C 2.241 179.893 177.584 0.114 0.000 1.169 90 A CA 1.988 54.105 52.037 0.134 0.000 0.635 90 A CB -1.474 17.653 19.000 0.212 0.000 0.810 90 A HN 1.611 nan 8.150 nan 0.000 0.446 91 A N -0.744 122.116 122.820 0.065 0.000 1.898 91 A HA -0.180 4.140 4.320 -0.000 0.000 0.216 91 A C 2.108 179.711 177.584 0.032 0.000 1.181 91 A CA 1.569 53.633 52.037 0.045 0.000 0.620 91 A CB -0.527 18.485 19.000 0.020 0.000 0.819 91 A HN 0.626 nan 8.150 nan 0.000 0.442 92 Q N -0.460 119.355 119.800 0.025 0.000 2.084 92 Q HA -0.197 4.143 4.340 -0.000 0.000 0.202 92 Q C 1.963 177.978 176.000 0.026 0.000 0.978 92 Q CA 1.682 57.496 55.803 0.018 0.000 0.844 92 Q CB -0.170 28.575 28.738 0.011 0.000 0.898 92 Q HN 0.756 nan 8.270 nan 0.000 0.426 93 E N 0.248 120.474 120.200 0.043 0.000 2.106 93 E HA -0.177 4.173 4.350 -0.000 0.000 0.192 93 E C 1.928 178.550 176.600 0.038 0.000 0.984 93 E CA 0.599 57.027 56.400 0.047 0.000 0.806 93 E CB -0.026 29.720 29.700 0.077 0.000 0.750 93 E HN 0.172 nan 8.360 nan 0.000 0.458 94 L N 1.240 122.489 121.223 0.043 0.000 2.093 94 L HA -0.194 4.145 4.340 -0.000 0.000 0.208 94 L C 2.353 179.234 176.870 0.017 0.000 1.085 94 L CA 1.682 56.538 54.840 0.028 0.000 0.755 94 L CB -0.274 41.806 42.059 0.036 0.000 0.904 94 L HN -0.006 nan 8.230 nan 0.000 0.435 95 Q N -1.074 118.736 119.800 0.017 0.000 2.167 95 Q HA -0.187 4.153 4.340 -0.000 0.000 0.202 95 Q C 2.105 178.110 176.000 0.008 0.000 0.970 95 Q CA 1.471 57.280 55.803 0.010 0.000 0.855 95 Q CB -0.127 28.615 28.738 0.006 0.000 0.911 95 Q HN 0.497 nan 8.270 nan 0.000 0.438 96 Q N -0.152 119.653 119.800 0.009 0.000 2.123 96 Q HA -0.149 4.191 4.340 -0.000 0.000 0.199 96 Q C 1.833 177.835 176.000 0.004 0.000 0.966 96 Q CA 1.506 57.313 55.803 0.007 0.000 0.845 96 Q CB -0.207 28.536 28.738 0.008 0.000 0.907 96 Q HN 0.629 nan 8.270 nan 0.000 0.439 97 Q N -0.055 119.747 119.800 0.004 0.000 2.167 97 Q HA -0.035 4.305 4.340 -0.000 0.000 0.202 97 Q C 0.183 176.182 176.000 -0.002 0.000 0.970 97 Q CA 0.583 56.385 55.803 -0.003 0.000 0.855 97 Q CB 0.323 29.056 28.738 -0.008 0.000 0.911 97 Q HN 0.236 nan 8.270 nan 0.000 0.438 98 L N 2.234 123.458 121.223 0.003 0.000 2.709 98 L HA 0.284 4.624 4.340 -0.000 0.000 0.236 98 L C -1.872 175.001 176.870 0.006 0.000 1.266 98 L CA -1.312 53.531 54.840 0.006 0.000 0.987 98 L CB 1.085 43.150 42.059 0.010 0.000 1.306 98 L HN 0.077 nan 8.230 nan 0.000 0.467 99 P HA -0.116 nan 4.420 nan 0.000 0.226 99 P C 0.310 177.613 177.300 0.005 0.000 1.153 99 P CA 1.030 64.132 63.100 0.004 0.000 0.777 99 P CB 0.397 32.099 31.700 0.002 0.000 0.794 100 D N -0.759 119.645 120.400 0.006 0.000 2.342 100 D HA 0.117 4.757 4.640 -0.000 0.000 0.221 100 D C 0.220 176.527 176.300 0.011 0.000 1.101 100 D CA 0.325 54.330 54.000 0.008 0.000 0.837 100 D CB 0.414 41.218 40.800 0.008 0.000 0.938 100 D HN 0.125 nan 8.370 nan 0.000 0.508 101 S N 0.709 116.416 115.700 0.011 0.000 2.568 101 S HA 0.352 4.821 4.470 -0.000 0.000 0.302 101 S C -0.164 174.442 174.600 0.010 0.000 1.082 101 S CA -0.860 57.348 58.200 0.014 0.000 1.009 101 S CB 2.266 65.477 63.200 0.018 0.000 1.069 101 S HN -0.062 nan 8.310 nan 0.000 0.500 102 Q N 1.911 121.717 119.800 0.010 0.000 2.509 102 Q HA 0.346 4.686 4.340 -0.000 0.000 0.236 102 Q C -0.714 175.283 176.000 -0.004 0.000 1.073 102 Q CA -0.343 55.461 55.803 0.002 0.000 0.867 102 Q CB 0.690 29.431 28.738 0.005 0.000 1.181 102 Q HN 0.400 nan 8.270 nan 0.000 0.526 103 V N 4.114 124.024 119.914 -0.007 0.000 2.572 103 V HA 0.214 4.334 4.120 -0.000 0.000 0.291 103 V C 0.435 176.503 176.094 -0.043 0.000 1.039 103 V CA 0.023 62.316 62.300 -0.013 0.000 1.055 103 V CB 0.507 32.329 31.823 -0.001 0.000 0.969 103 V HN 0.557 nan 8.190 nan 0.000 0.482 104 L N 4.304 125.483 121.223 -0.073 0.000 2.362 104 L HA 0.601 4.941 4.340 -0.000 0.000 0.271 104 L C -0.323 176.473 176.870 -0.122 0.000 1.002 104 L CA -0.999 53.752 54.840 -0.149 0.000 0.818 104 L CB 2.099 43.973 42.059 -0.309 0.000 1.298 104 L HN 0.463 nan 8.230 nan 0.000 0.420 105 K N 2.260 122.586 120.400 -0.123 0.000 2.234 105 K HA 0.774 5.094 4.320 -0.000 0.000 0.277 105 K C -1.040 175.466 176.600 -0.157 0.000 1.038 105 K CA -0.058 56.181 56.287 -0.080 0.000 0.888 105 K CB 1.399 33.874 32.500 -0.041 0.000 1.091 105 K HN 0.696 nan 8.250 nan 0.000 0.467 106 A N 3.046 125.792 122.820 -0.124 0.000 2.612 106 A HA 0.633 4.953 4.320 -0.000 0.000 0.293 106 A C -0.709 176.882 177.584 0.012 0.000 1.075 106 A CA -0.594 51.291 52.037 -0.254 0.000 0.680 106 A CB 0.224 18.835 19.000 -0.648 0.000 1.279 106 A HN 0.684 nan 8.150 nan 0.000 0.411 107 F N -0.361 119.659 119.950 0.116 0.000 2.705 107 F HA -0.314 4.212 4.527 -0.000 0.000 0.413 107 F C 1.882 177.753 175.800 0.119 0.000 0.588 107 F CA 1.402 59.483 58.000 0.136 0.000 1.187 107 F CB -1.562 37.545 39.000 0.177 0.000 1.737 107 F HN 0.832 nan 8.300 nan 0.000 0.285 108 N N 1.074 119.917 118.700 0.237 0.000 2.459 108 N HA -0.096 4.644 4.740 -0.000 0.000 0.181 108 N C 1.285 176.882 175.510 0.146 0.000 1.046 108 N CA 1.771 54.935 53.050 0.191 0.000 0.904 108 N CB -0.497 38.074 38.487 0.141 0.000 0.964 108 N HN 0.598 nan 8.380 nan 0.000 0.444 109 T N -2.686 111.932 114.554 0.107 0.000 3.086 109 T HA 0.084 4.434 4.350 -0.000 0.000 0.250 109 T C 0.599 175.281 174.700 -0.031 0.000 1.074 109 T CA -0.102 62.020 62.100 0.038 0.000 0.988 109 T CB -0.481 68.423 68.868 0.060 0.000 0.988 109 T HN 0.280 nan 8.240 nan 0.000 0.530 110 T N 0.641 115.240 114.554 0.075 0.000 2.809 110 T HA 0.646 4.996 4.350 -0.000 0.000 0.296 110 T C -0.465 174.350 174.700 0.192 0.000 1.015 110 T CA -0.925 61.229 62.100 0.090 0.000 0.954 110 T CB 0.236 69.228 68.868 0.206 0.000 0.950 110 T HN 0.012 nan 8.240 nan 0.000 0.450 111 F N 1.994 122.025 119.950 0.136 0.000 2.545 111 F HA 0.426 4.952 4.527 -0.000 0.000 0.348 111 F C 1.917 177.807 175.800 0.151 0.000 1.163 111 F CA -0.700 57.403 58.000 0.172 0.000 1.331 111 F CB -0.019 39.095 39.000 0.189 0.000 1.138 111 F HN 0.800 nan 8.300 nan 0.000 0.602 112 A N 2.700 125.724 122.820 0.340 0.000 1.908 112 A HA -0.114 4.206 4.320 -0.000 0.000 0.218 112 A C 2.232 179.910 177.584 0.156 0.000 1.181 112 A CA 1.962 54.114 52.037 0.192 0.000 0.627 112 A CB -1.265 17.811 19.000 0.126 0.000 0.818 112 A HN 0.836 nan 8.150 nan 0.000 0.445 113 A N -0.461 122.459 122.820 0.167 0.000 1.972 113 A HA -0.088 4.231 4.320 -0.000 0.000 0.219 113 A C 2.408 180.072 177.584 0.133 0.000 1.169 113 A CA 2.435 54.546 52.037 0.123 0.000 0.635 113 A CB -1.291 17.781 19.000 0.119 0.000 0.810 113 A HN 0.836 nan 8.150 nan 0.000 0.446 114 T N -1.877 112.786 114.554 0.182 0.000 2.904 114 T HA -0.000 4.349 4.350 -0.000 0.000 0.267 114 T C 1.799 176.583 174.700 0.140 0.000 1.059 114 T CA 1.300 63.493 62.100 0.155 0.000 1.137 114 T CB -0.470 68.494 68.868 0.161 0.000 0.879 114 T HN 0.310 nan 8.240 nan 0.000 0.467 115 L N 0.179 121.493 121.223 0.152 0.000 2.072 115 L HA -0.020 4.319 4.340 -0.000 0.000 0.205 115 L C 3.366 180.325 176.870 0.148 0.000 1.079 115 L CA 0.997 55.923 54.840 0.143 0.000 0.752 115 L CB -0.576 41.557 42.059 0.123 0.000 0.906 115 L HN 0.204 nan 8.230 nan 0.000 0.436 116 Q N 0.037 119.900 119.800 0.106 0.000 2.050 116 Q HA -0.182 4.158 4.340 -0.000 0.000 0.202 116 Q C 2.513 178.555 176.000 0.070 0.000 0.980 116 Q CA 2.149 57.977 55.803 0.042 0.000 0.840 116 Q CB -0.343 28.371 28.738 -0.041 0.000 0.898 116 Q HN 0.610 nan 8.270 nan 0.000 0.424 117 S N -1.597 114.149 115.700 0.076 0.000 2.446 117 S HA 0.107 4.577 4.470 -0.000 0.000 0.225 117 S C 1.554 176.212 174.600 0.097 0.000 1.016 117 S CA 1.009 59.255 58.200 0.077 0.000 0.943 117 S CB 0.255 63.493 63.200 0.063 0.000 0.786 117 S HN 0.504 nan 8.310 nan 0.000 0.508 118 G N 0.352 109.215 108.800 0.106 0.000 2.179 118 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.260 118 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.260 118 G C -0.157 174.786 174.900 0.072 0.000 0.977 118 G CA 0.401 45.554 45.100 0.088 0.000 0.641 118 G HN 0.654 nan 8.290 nan 0.000 0.533 119 Q N -1.086 118.758 119.800 0.074 0.000 2.451 119 Q HA 0.622 4.962 4.340 -0.000 0.000 0.281 119 Q C -0.615 175.429 176.000 0.074 0.000 1.099 119 Q CA -1.021 54.820 55.803 0.064 0.000 0.806 119 Q CB 2.989 31.759 28.738 0.054 0.000 1.419 119 Q HN 0.155 nan 8.270 nan 0.000 0.427 120 V N 3.073 123.026 119.914 0.065 0.000 2.339 120 V HA 0.063 4.183 4.120 -0.000 0.000 0.261 120 V C 0.347 176.479 176.094 0.063 0.000 1.058 120 V CA -0.357 61.983 62.300 0.068 0.000 0.897 120 V CB 0.307 32.161 31.823 0.052 0.000 1.052 120 V HN 0.815 nan 8.190 nan 0.000 0.480 121 N N 4.568 123.313 118.700 0.075 0.000 2.701 121 N HA -0.242 4.498 4.740 -0.000 0.000 0.257 121 N C 1.290 176.829 175.510 0.049 0.000 0.969 121 N CA 1.527 54.616 53.050 0.064 0.000 0.786 121 N CB -0.940 37.584 38.487 0.061 0.000 0.917 121 N HN 1.368 nan 8.380 nan 0.000 0.541 122 G N -1.067 107.762 108.800 0.048 0.000 2.166 122 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.260 122 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.260 122 G C 0.948 175.869 174.900 0.035 0.000 0.986 122 G CA 1.020 46.144 45.100 0.040 0.000 0.683 122 G HN 0.617 nan 8.290 nan 0.000 0.527 123 K N -0.937 119.484 120.400 0.036 0.000 2.399 123 K HA 0.218 4.538 4.320 -0.000 0.000 0.196 123 K C 0.319 176.937 176.600 0.030 0.000 1.117 123 K CA 0.438 56.744 56.287 0.031 0.000 0.965 123 K CB 0.525 33.044 32.500 0.031 0.000 0.983 123 K HN 0.318 nan 8.250 nan 0.000 0.531 124 E N 0.411 120.631 120.200 0.035 0.000 2.372 124 E HA 0.256 4.606 4.350 -0.000 0.000 0.279 124 E C -2.898 173.725 176.600 0.037 0.000 0.946 124 E CA -2.270 54.150 56.400 0.033 0.000 0.769 124 E CB 1.948 31.668 29.700 0.033 0.000 1.230 124 E HN -0.136 nan 8.360 nan 0.000 0.442 125 P HA 0.069 nan 4.420 nan 0.000 0.271 125 P C -0.176 177.150 177.300 0.043 0.000 1.216 125 P CA -0.124 62.997 63.100 0.036 0.000 0.776 125 P CB 0.341 32.057 31.700 0.028 0.000 0.881 126 T N 2.523 117.109 114.554 0.054 0.000 2.930 126 T HA 0.248 4.598 4.350 -0.000 0.000 0.306 126 T C 0.252 174.988 174.700 0.060 0.000 1.045 126 T CA 0.521 62.661 62.100 0.067 0.000 1.134 126 T CB -0.215 68.707 68.868 0.091 0.000 0.961 126 T HN 0.353 nan 8.240 nan 0.000 0.545 127 T N 2.874 117.463 114.554 0.059 0.000 2.840 127 T HA 0.416 4.766 4.350 -0.000 0.000 0.287 127 T C -0.144 174.583 174.700 0.045 0.000 0.991 127 T CA -0.612 61.514 62.100 0.044 0.000 0.964 127 T CB 1.130 70.016 68.868 0.031 0.000 0.954 127 T HN 0.333 nan 8.240 nan 0.000 0.438 128 V N 4.926 124.856 119.914 0.027 0.000 2.498 128 V HA 0.366 4.486 4.120 -0.000 0.000 0.279 128 V C 0.027 176.100 176.094 -0.035 0.000 1.048 128 V CA -0.637 61.647 62.300 -0.028 0.000 0.967 128 V CB 0.825 32.576 31.823 -0.119 0.000 0.988 128 V HN 0.718 nan 8.190 nan 0.000 0.473 129 L N 5.710 126.902 121.223 -0.052 0.000 2.276 129 L HA 0.546 4.886 4.340 -0.000 0.000 0.286 129 L C -0.390 176.419 176.870 -0.101 0.000 1.024 129 L CA -0.416 54.395 54.840 -0.049 0.000 0.826 129 L CB 1.645 43.690 42.059 -0.023 0.000 1.211 129 L HN 0.469 nan 8.230 nan 0.000 0.422 130 V N 3.863 123.710 119.914 -0.111 0.000 2.384 130 V HA 0.794 4.914 4.120 -0.000 0.000 0.287 130 V C 0.005 176.017 176.094 -0.137 0.000 1.020 130 V CA -0.221 61.961 62.300 -0.197 0.000 0.850 130 V CB 1.549 33.197 31.823 -0.292 0.000 0.987 130 V HN 0.802 nan 8.190 nan 0.000 0.436 131 A N 4.873 127.613 122.820 -0.133 0.000 2.324 131 A HA 1.031 5.351 4.320 -0.000 0.000 0.330 131 A C 0.168 177.693 177.584 -0.098 0.000 1.165 131 A CA 0.087 52.070 52.037 -0.089 0.000 0.813 131 A CB 1.573 20.537 19.000 -0.060 0.000 1.197 131 A HN 1.880 nan 8.150 nan 0.000 0.484 132 G N 0.502 109.260 108.800 -0.070 0.000 2.442 132 G HA2 0.356 4.316 3.960 -0.000 0.000 0.296 132 G HA3 0.356 4.316 3.960 -0.000 0.000 0.296 132 G C -0.321 174.557 174.900 -0.037 0.000 1.564 132 G CA -0.588 44.476 45.100 -0.060 0.000 0.828 132 G HN 0.439 nan 8.290 nan 0.000 0.571 133 N N -0.045 118.639 118.700 -0.026 0.000 2.216 133 N HA -0.000 4.740 4.740 -0.000 0.000 0.183 133 N C -0.158 175.345 175.510 -0.011 0.000 1.017 133 N CA 0.890 53.930 53.050 -0.016 0.000 0.861 133 N CB 0.167 38.647 38.487 -0.011 0.000 0.986 133 N HN 0.514 nan 8.380 nan 0.000 0.428 134 D N 1.250 121.644 120.400 -0.010 0.000 2.313 134 D HA 0.107 4.747 4.640 -0.000 0.000 0.239 134 D C 0.473 176.774 176.300 0.000 0.000 1.142 134 D CA -0.267 53.731 54.000 -0.003 0.000 0.847 134 D CB 1.220 42.020 40.800 0.002 0.000 1.082 134 D HN -0.056 nan 8.370 nan 0.000 0.480 135 D N 0.499 120.901 120.400 0.004 0.000 2.144 135 D HA -0.166 4.474 4.640 -0.000 0.000 0.199 135 D C 1.990 178.303 176.300 0.021 0.000 0.984 135 D CA 1.144 55.150 54.000 0.010 0.000 0.834 135 D CB -0.004 40.801 40.800 0.009 0.000 0.955 135 D HN 0.394 nan 8.370 nan 0.000 0.465 136 S N 0.588 116.301 115.700 0.021 0.000 2.382 136 S HA -0.110 4.360 4.470 -0.000 0.000 0.228 136 S C 2.184 176.809 174.600 0.042 0.000 1.027 136 S CA 1.297 59.514 58.200 0.029 0.000 0.991 136 S CB -0.366 62.847 63.200 0.023 0.000 0.823 136 S HN 0.232 nan 8.310 nan 0.000 0.469 137 A N 2.433 125.275 122.820 0.036 0.000 1.877 137 A HA -0.068 4.252 4.320 -0.000 0.000 0.216 137 A C 2.297 179.928 177.584 0.078 0.000 1.186 137 A CA 1.644 53.710 52.037 0.048 0.000 0.620 137 A CB -0.653 18.359 19.000 0.020 0.000 0.822 137 A HN 0.607 nan 8.150 nan 0.000 0.443 138 K N -0.623 119.805 120.400 0.047 0.000 2.057 138 K HA -0.182 4.138 4.320 -0.000 0.000 0.207 138 K C 2.349 179.030 176.600 0.134 0.000 1.049 138 K CA 1.678 58.005 56.287 0.068 0.000 0.931 138 K CB -0.221 32.287 32.500 0.014 0.000 0.714 138 K HN 0.617 nan 8.250 nan 0.000 0.440 139 Q N 0.339 120.193 119.800 0.089 0.000 2.084 139 Q HA -0.129 4.211 4.340 -0.000 0.000 0.202 139 Q C 2.152 178.212 176.000 0.100 0.000 0.978 139 Q CA 1.395 57.248 55.803 0.083 0.000 0.844 139 Q CB -0.047 28.723 28.738 0.053 0.000 0.898 139 Q HN 0.231 nan 8.270 nan 0.000 0.426 140 R N -0.369 120.194 120.500 0.106 0.000 2.081 140 R HA -0.138 4.201 4.340 -0.000 0.000 0.235 140 R C 2.129 178.510 176.300 0.135 0.000 1.131 140 R CA 1.338 57.498 56.100 0.100 0.000 0.960 140 R CB -0.364 29.985 30.300 0.082 0.000 0.856 140 R HN 0.235 nan 8.270 nan 0.000 0.436 141 F N 1.532 121.508 119.950 0.043 0.000 2.102 141 F HA -0.216 4.310 4.527 -0.000 0.000 0.298 141 F C 2.135 177.984 175.800 0.081 0.000 1.105 141 F CA 1.822 59.870 58.000 0.081 0.000 1.239 141 F CB -0.405 38.630 39.000 0.058 0.000 0.991 141 F HN -0.127 nan 8.300 nan 0.000 0.474 142 T N -0.037 114.621 114.554 0.174 0.000 2.746 142 T HA -0.168 4.182 4.350 -0.000 0.000 0.267 142 T C 2.183 176.870 174.700 -0.020 0.000 1.039 142 T CA 1.591 63.721 62.100 0.051 0.000 1.142 142 T CB -0.362 68.572 68.868 0.111 0.000 0.866 142 T HN 0.136 nan 8.240 nan 0.000 0.444 143 R N 1.064 121.579 120.500 0.024 0.000 2.096 143 R HA 0.163 4.503 4.340 -0.000 0.000 0.235 143 R C 2.916 179.245 176.300 0.048 0.000 1.127 143 R CA 0.931 57.050 56.100 0.032 0.000 0.968 143 R CB -1.361 28.969 30.300 0.050 0.000 0.861 143 R HN 0.597 nan 8.270 nan 0.000 0.440 144 A N 0.466 123.303 122.820 0.028 0.000 2.019 144 A HA 0.035 4.355 4.320 -0.000 0.000 0.219 144 A C 2.013 179.667 177.584 0.116 0.000 1.164 144 A CA 1.264 53.354 52.037 0.088 0.000 0.644 144 A CB -0.305 18.670 19.000 -0.041 0.000 0.805 144 A HN 0.406 nan 8.150 nan 0.000 0.449 145 L N -1.110 120.033 121.223 -0.132 0.000 2.628 145 L HA 0.170 4.510 4.340 -0.000 0.000 0.229 145 L C 2.484 179.290 176.870 -0.108 0.000 1.137 145 L CA 0.275 54.976 54.840 -0.232 0.000 0.909 145 L CB -0.124 41.686 42.059 -0.415 0.000 1.137 145 L HN 0.383 nan 8.230 nan 0.000 0.470 146 A N 0.219 123.017 122.820 -0.037 0.000 1.908 146 A HA -0.213 4.107 4.320 -0.000 0.000 0.218 146 A C 1.630 179.196 177.584 -0.030 0.000 1.181 146 A CA 1.853 53.876 52.037 -0.023 0.000 0.627 146 A CB -0.224 18.777 19.000 0.002 0.000 0.818 146 A HN 0.344 nan 8.150 nan 0.000 0.445 147 D N -0.191 120.190 120.400 -0.032 0.000 2.325 147 D HA 0.097 4.737 4.640 -0.000 0.000 0.225 147 D C 0.742 177.005 176.300 -0.061 0.000 1.096 147 D CA 0.696 54.670 54.000 -0.045 0.000 0.844 147 D CB 0.050 40.819 40.800 -0.052 0.000 0.925 147 D HN 0.522 nan 8.370 nan 0.000 0.513 148 S N 0.681 116.335 115.700 -0.077 0.000 2.669 148 S HA 0.349 4.819 4.470 -0.000 0.000 0.270 148 S C -1.624 172.938 174.600 -0.063 0.000 1.225 148 S CA -0.926 57.216 58.200 -0.098 0.000 0.991 148 S CB 2.072 65.183 63.200 -0.149 0.000 0.987 148 S HN -0.170 nan 8.310 nan 0.000 0.552 149 P HA 0.181 nan 4.420 nan 0.000 0.245 149 P C -0.137 177.161 177.300 -0.004 0.000 1.212 149 P CA 0.208 63.298 63.100 -0.016 0.000 0.774 149 P CB -0.136 31.567 31.700 0.005 0.000 0.999 150 L N 0.374 121.588 121.223 -0.015 0.000 2.371 150 L HA 0.240 4.579 4.340 -0.000 0.000 0.272 150 L C 0.989 177.856 176.870 -0.005 0.000 1.124 150 L CA -0.644 54.200 54.840 0.006 0.000 0.816 150 L CB 0.381 42.450 42.059 0.017 0.000 1.129 150 L HN -0.163 nan 8.230 nan 0.000 0.448 151 E N 2.003 122.209 120.200 0.011 0.000 2.313 151 E HA 0.447 4.797 4.350 -0.000 0.000 0.272 151 E C -0.847 175.758 176.600 0.007 0.000 1.038 151 E CA -0.377 56.027 56.400 0.007 0.000 0.863 151 E CB 2.324 32.032 29.700 0.013 0.000 1.060 151 E HN 0.204 nan 8.360 nan 0.000 0.402 152 V N 2.688 122.606 119.914 0.007 0.000 2.623 152 V HA 0.350 4.470 4.120 -0.000 0.000 0.304 152 V C -0.320 175.786 176.094 0.021 0.000 1.054 152 V CA -0.822 61.489 62.300 0.019 0.000 0.882 152 V CB 1.936 33.778 31.823 0.032 0.000 1.002 152 V HN 0.486 nan 8.190 nan 0.000 0.424 153 K N 1.990 122.400 120.400 0.016 0.000 2.371 153 K HA 0.457 4.777 4.320 -0.000 0.000 0.251 153 K C -1.203 175.398 176.600 0.001 0.000 0.934 153 K CA -0.928 55.363 56.287 0.008 0.000 0.798 153 K CB 2.399 34.899 32.500 0.000 0.000 1.204 153 K HN 0.657 nan 8.250 nan 0.000 0.427 154 D N 1.788 122.188 120.400 -0.000 0.000 2.336 154 D HA 0.133 4.773 4.640 -0.000 0.000 0.249 154 D C 0.275 176.563 176.300 -0.020 0.000 1.213 154 D CA -0.026 53.968 54.000 -0.010 0.000 0.870 154 D CB 1.383 42.182 40.800 -0.002 0.000 1.076 154 D HN 0.639 nan 8.370 nan 0.000 0.483 155 A N 3.010 125.810 122.820 -0.032 0.000 2.251 155 A HA 0.507 4.827 4.320 -0.000 0.000 0.209 155 A C 1.203 178.769 177.584 -0.029 0.000 1.187 155 A CA 0.823 52.841 52.037 -0.032 0.000 0.823 155 A CB -0.357 18.619 19.000 -0.039 0.000 0.846 155 A HN 0.880 nan 8.150 nan 0.000 0.486 156 G N -0.490 108.293 108.800 -0.028 0.000 2.428 156 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.202 156 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.202 156 G C -0.599 174.285 174.900 -0.027 0.000 1.247 156 G CA -0.455 44.631 45.100 -0.024 0.000 1.020 156 G HN 0.262 nan 8.290 nan 0.000 0.529 157 K N -0.481 119.906 120.400 -0.022 0.000 2.118 157 K HA 0.420 4.740 4.320 -0.000 0.000 0.240 157 K C 1.594 178.180 176.600 -0.025 0.000 1.035 157 K CA -0.534 55.740 56.287 -0.022 0.000 0.899 157 K CB 0.659 33.150 32.500 -0.015 0.000 1.085 157 K HN 0.479 nan 8.250 nan 0.000 0.498 158 L N 1.934 123.143 121.223 -0.023 0.000 2.191 158 L HA -0.131 4.209 4.340 -0.000 0.000 0.212 158 L C 2.266 179.127 176.870 -0.016 0.000 1.103 158 L CA 1.743 56.569 54.840 -0.023 0.000 0.769 158 L CB -0.390 41.658 42.059 -0.018 0.000 0.908 158 L HN 0.608 nan 8.230 nan 0.000 0.438 159 K N -0.823 119.569 120.400 -0.013 0.000 2.160 159 K HA -0.203 4.117 4.320 -0.000 0.000 0.206 159 K C 1.842 178.435 176.600 -0.012 0.000 1.047 159 K CA 1.086 57.367 56.287 -0.011 0.000 0.930 159 K CB 0.008 32.502 32.500 -0.010 0.000 0.720 159 K HN 0.210 nan 8.250 nan 0.000 0.450 160 R N -0.085 120.406 120.500 -0.016 0.000 2.328 160 R HA -0.014 4.326 4.340 -0.000 0.000 0.207 160 R C 1.890 178.181 176.300 -0.015 0.000 1.056 160 R CA 0.787 56.877 56.100 -0.017 0.000 1.016 160 R CB -0.411 29.876 30.300 -0.021 0.000 0.872 160 R HN 0.281 nan 8.270 nan 0.000 0.471 161 A N 1.134 123.945 122.820 -0.014 0.000 2.019 161 A HA -0.176 4.144 4.320 -0.000 0.000 0.219 161 A C 2.255 179.837 177.584 -0.003 0.000 1.164 161 A CA 1.151 53.182 52.037 -0.009 0.000 0.644 161 A CB -0.445 18.550 19.000 -0.007 0.000 0.805 161 A HN 0.237 nan 8.150 nan 0.000 0.449 162 R N -0.192 120.305 120.500 -0.005 0.000 2.083 162 R HA -0.208 4.132 4.340 -0.000 0.000 0.237 162 R C 1.843 178.147 176.300 0.006 0.000 1.137 162 R CA 2.038 58.136 56.100 -0.003 0.000 0.951 162 R CB -0.233 30.064 30.300 -0.005 0.000 0.851 162 R HN 0.481 nan 8.270 nan 0.000 0.434 163 E N 0.568 120.769 120.200 0.001 0.000 2.106 163 E HA -0.119 4.231 4.350 -0.000 0.000 0.192 163 E C 1.972 178.580 176.600 0.013 0.000 0.984 163 E CA 1.070 57.471 56.400 0.002 0.000 0.806 163 E CB -0.131 29.562 29.700 -0.011 0.000 0.750 163 E HN 0.340 nan 8.360 nan 0.000 0.458 164 L N 0.579 121.808 121.223 0.011 0.000 2.017 164 L HA -0.206 4.134 4.340 -0.000 0.000 0.208 164 L C 2.228 179.127 176.870 0.048 0.000 1.073 164 L CA 1.429 56.283 54.840 0.024 0.000 0.745 164 L CB -0.381 41.684 42.059 0.011 0.000 0.894 164 L HN 0.169 nan 8.230 nan 0.000 0.432 165 E N 0.261 120.483 120.200 0.037 0.000 2.110 165 E HA -0.084 4.265 4.350 -0.000 0.000 0.193 165 E C 1.229 177.885 176.600 0.093 0.000 0.988 165 E CA 0.552 56.978 56.400 0.043 0.000 0.804 165 E CB -0.068 29.629 29.700 -0.004 0.000 0.745 165 E HN 0.491 nan 8.360 nan 0.000 0.458 174 L N 1.851 123.076 121.223 0.004 0.000 2.046 174 L HA 0.176 4.516 4.340 -0.000 0.000 0.208 174 L C 3.250 180.034 176.870 -0.144 0.000 1.077 174 L CA 1.930 56.738 54.840 -0.054 0.000 0.747 174 L CB -0.584 41.445 42.059 -0.050 0.000 0.896 174 L HN 0.584 nan 8.230 nan 0.000 0.432 175 A N -0.285 122.345 122.820 -0.317 0.000 1.929 175 A HA -0.072 4.248 4.320 -0.000 0.000 0.216 175 A C 2.513 179.897 177.584 -0.334 0.000 1.176 175 A CA 1.395 53.012 52.037 -0.701 0.000 0.628 175 A CB -0.582 17.310 19.000 -1.846 0.000 0.816 175 A HN 0.384 nan 8.150 nan 0.000 0.444 176 A N 0.497 123.312 122.820 -0.009 0.000 1.902 176 A HA -0.102 4.218 4.320 -0.000 0.000 0.217 176 A C 2.390 180.008 177.584 0.057 0.000 1.181 176 A CA 2.198 54.359 52.037 0.206 0.000 0.623 176 A CB -0.942 18.103 19.000 0.076 0.000 0.818 176 A HN 1.049 nan 8.150 nan 0.000 0.443 177 S N -1.076 114.628 115.700 0.006 0.000 2.603 177 S HA 0.033 4.503 4.470 -0.000 0.000 0.229 177 S C 0.511 175.108 174.600 -0.005 0.000 0.972 177 S CA 0.949 59.146 58.200 -0.006 0.000 0.935 177 S CB -0.479 62.717 63.200 -0.007 0.000 0.769 177 S HN 0.623 nan 8.310 nan 0.000 0.536 178 E N -0.544 119.652 120.200 -0.007 0.000 3.628 178 E HA -0.278 4.072 4.350 -0.000 0.000 0.309 178 E C 0.824 177.410 176.600 -0.024 0.000 0.839 178 E CA 1.041 57.438 56.400 -0.005 0.000 1.123 178 E CB -1.855 27.859 29.700 0.023 0.000 1.568 178 E HN 0.736 nan 8.360 nan 0.000 0.440 179 Q N -0.015 119.762 119.800 -0.038 0.000 2.245 179 Q HA 0.071 4.411 4.340 -0.000 0.000 0.201 179 Q C 1.498 177.474 176.000 -0.039 0.000 0.955 179 Q CA 1.320 57.106 55.803 -0.029 0.000 0.870 179 Q CB 0.148 28.874 28.738 -0.020 0.000 0.945 179 Q HN 0.578 nan 8.270 nan 0.000 0.461 180 I N -4.286 116.234 120.570 -0.083 0.000 3.108 180 I HA 0.739 4.909 4.170 -0.000 0.000 0.312 180 I C -0.040 175.985 176.117 -0.153 0.000 1.095 180 I CA -1.404 59.841 61.300 -0.093 0.000 1.000 180 I CB 1.696 39.632 38.000 -0.106 0.000 1.229 180 I HN -0.186 nan 8.210 nan 0.000 0.454 181 G N 0.744 109.480 108.800 -0.107 0.000 2.491 181 G HA2 0.363 4.323 3.960 -0.000 0.000 0.327 181 G HA3 0.363 4.323 3.960 -0.000 0.000 0.327 181 G C -0.959 173.832 174.900 -0.181 0.000 1.189 181 G CA -0.669 44.370 45.100 -0.102 0.000 0.956 181 G HN 0.866 nan 8.290 nan 0.000 0.491 182 W N -0.655 120.578 121.300 -0.111 0.000 3.077 182 W HA 0.127 4.787 4.660 -0.000 0.000 0.245 182 W C 2.366 178.828 176.519 -0.094 0.000 1.316 182 W CA 0.817 57.955 57.345 -0.345 0.000 1.537 182 W CB 0.294 29.512 29.460 -0.403 0.000 1.131 182 W HN 0.591 nan 8.180 nan 0.000 0.695 183 T N -3.853 110.821 114.554 0.199 0.000 3.069 183 T HA 0.401 4.751 4.350 -0.000 0.000 0.252 183 T C 1.089 175.905 174.700 0.193 0.000 1.053 183 T CA 0.427 62.642 62.100 0.192 0.000 0.964 183 T CB 0.016 68.958 68.868 0.124 0.000 1.005 183 T HN -0.014 nan 8.240 nan 0.000 0.532 184 G N 0.154 109.074 108.800 0.200 0.000 3.134 184 G HA2 0.700 4.660 3.960 -0.000 0.000 0.158 184 G HA3 0.700 4.660 3.960 -0.000 0.000 0.158 184 G C 0.448 175.402 174.900 0.091 0.000 1.334 184 G CA -0.257 44.917 45.100 0.123 0.000 1.001 184 G HN 1.093 nan 8.290 nan 0.000 0.600 185 G N -1.644 107.114 108.800 -0.070 0.000 2.337 185 G HA2 0.222 4.182 3.960 -0.000 0.000 0.197 185 G HA3 0.222 4.182 3.960 -0.000 0.000 0.197 185 G C -1.069 173.692 174.900 -0.232 0.000 1.238 185 G CA -0.493 44.377 45.100 -0.384 0.000 1.119 185 G HN 0.729 nan 8.290 nan 0.000 0.514 186 F N 2.244 122.098 119.950 -0.160 0.000 2.413 186 F HA 0.683 5.210 4.527 -0.000 0.000 0.359 186 F C 1.105 176.864 175.800 -0.068 0.000 1.122 186 F CA -0.480 57.460 58.000 -0.100 0.000 1.160 186 F CB 0.947 39.883 39.000 -0.107 0.000 1.146 186 F HN 0.814 nan 8.300 nan 0.000 0.514 187 A N 3.240 126.142 122.820 0.136 0.000 2.327 187 A HA 0.626 4.946 4.320 -0.000 0.000 0.283 187 A C -0.436 177.185 177.584 0.062 0.000 1.127 187 A CA -0.578 51.505 52.037 0.077 0.000 0.810 187 A CB 0.495 19.529 19.000 0.057 0.000 1.066 187 A HN 0.505 nan 8.150 nan 0.000 0.492 188 V N 3.929 123.869 119.914 0.043 0.000 2.334 188 V HA 0.271 4.391 4.120 -0.000 0.000 0.267 188 V C -0.187 175.916 176.094 0.015 0.000 1.040 188 V CA -0.298 62.015 62.300 0.022 0.000 0.866 188 V CB 0.818 32.652 31.823 0.019 0.000 1.019 188 V HN 0.575 nan 8.190 nan 0.000 0.468 189 V N 6.143 126.061 119.914 0.007 0.000 2.370 189 V HA 0.362 4.482 4.120 -0.000 0.000 0.283 189 V C 0.548 176.642 176.094 -0.001 0.000 1.023 189 V CA -0.941 61.362 62.300 0.005 0.000 0.857 189 V CB 1.386 33.212 31.823 0.006 0.000 0.985 189 V HN 0.797 nan 8.190 nan 0.000 0.443 190 K N 0.000 120.400 120.400 0.001 0.000 2.780 190 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 190 K CA 0.000 56.286 56.287 -0.002 0.000 0.838 190 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 190 K HN 0.000 nan 8.250 nan 0.000 0.543