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 2buf_1_I DATA FIRST_RESID 2 DATA SEQUENCE TLSRDDAAQV AKVLSEALPY IRRFVGKTLV IKYGGNAMES EELKAGFARD DATA SEQUENCE VVLMKAVGIN PVVVHGGGPQ IGDLLKRLSI ESHFIDGMRV TDAATMDVVE DATA SEQUENCE MVLGGQVNKD IVNLINRHGG SAIGLTGKDA ELIRAKKLTV TRXXXXXXXX DATA SEQUENCE EIIDIGHVGE VTGVNVGLLN MLVKGDFIPV IAPIGVGSNG ESYNINADLV DATA SEQUENCE AGKVAEALKA EKLMLLTNIA GLMDKQGQVL TGLSTEQVNE LIADGTIYGG DATA SEQUENCE MLPKIRCALE AVQGGVTSAH IIDGRVPNAV LLEIFTDSGV GTLISNR 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.703 174.700 0.004 0.000 1.109 2 T CA 0.000 62.103 62.100 0.005 0.000 1.349 2 T CB 0.000 68.870 68.868 0.003 0.000 0.612 3 L N 2.773 123.998 121.223 0.004 0.000 2.313 3 L HA 0.924 5.265 4.340 0.002 0.000 0.283 3 L C -0.343 176.527 176.870 0.001 0.000 1.013 3 L CA -0.244 54.597 54.840 0.003 0.000 0.816 3 L CB 1.471 43.532 42.059 0.003 0.000 1.236 3 L HN 0.723 nan 8.230 nan 0.000 0.419 4 S N 2.311 118.011 115.700 0.000 0.000 2.998 4 S HA 0.567 5.038 4.470 0.002 0.000 0.321 4 S C 0.185 174.784 174.600 -0.001 0.000 1.171 4 S CA -0.922 57.277 58.200 -0.001 0.000 0.882 4 S CB 1.348 64.548 63.200 -0.001 0.000 1.301 4 S HN 0.715 nan 8.310 nan 0.000 0.629 5 R N 1.835 122.334 120.500 -0.002 0.000 2.690 5 R HA -0.236 4.105 4.340 0.002 0.000 0.207 5 R C 1.218 177.517 176.300 -0.002 0.000 0.819 5 R CA 2.415 58.514 56.100 -0.002 0.000 0.477 5 R CB -1.736 28.563 30.300 -0.002 0.000 0.681 5 R HN 0.728 nan 8.270 nan 0.000 0.305 6 D N -0.524 119.876 120.400 -0.001 0.000 2.244 6 D HA -0.183 4.458 4.640 0.002 0.000 0.197 6 D C 1.599 177.899 176.300 0.000 0.000 1.006 6 D CA 2.026 56.026 54.000 -0.000 0.000 0.888 6 D CB -0.417 40.383 40.800 0.001 0.000 0.912 6 D HN 0.515 nan 8.370 nan 0.000 0.452 7 D N -1.077 119.323 120.400 0.000 0.000 2.120 7 D HA 0.101 4.742 4.640 0.002 0.000 0.202 7 D C 2.001 178.299 176.300 -0.002 0.000 0.972 7 D CA 1.298 55.298 54.000 0.000 0.000 0.837 7 D CB -0.011 40.790 40.800 0.002 0.000 0.989 7 D HN 0.152 nan 8.370 nan 0.000 0.469 8 A N 0.352 123.169 122.820 -0.004 0.000 2.014 8 A HA 0.121 4.442 4.320 0.002 0.000 0.218 8 A C 2.135 179.714 177.584 -0.009 0.000 1.163 8 A CA 1.642 53.675 52.037 -0.007 0.000 0.652 8 A CB -0.650 18.346 19.000 -0.007 0.000 0.808 8 A HN 0.275 nan 8.150 nan 0.000 0.449 9 A N 0.427 123.243 122.820 -0.007 0.000 1.832 9 A HA -0.145 4.176 4.320 0.002 0.000 0.214 9 A C 2.165 179.743 177.584 -0.009 0.000 1.200 9 A CA 2.006 54.038 52.037 -0.008 0.000 0.610 9 A CB -0.783 18.213 19.000 -0.006 0.000 0.842 9 A HN 0.641 nan 8.150 nan 0.000 0.444 10 Q N 0.190 119.986 119.800 -0.006 0.000 2.197 10 Q HA -0.137 4.204 4.340 0.002 0.000 0.207 10 Q C 1.538 177.533 176.000 -0.008 0.000 0.984 10 Q CA 2.480 58.280 55.803 -0.005 0.000 0.869 10 Q CB -1.174 27.564 28.738 -0.001 0.000 0.906 10 Q HN 0.268 nan 8.270 nan 0.000 0.426 11 V N 0.860 120.767 119.914 -0.011 0.000 2.295 11 V HA -0.249 3.872 4.120 0.002 0.000 0.246 11 V C 2.420 178.497 176.094 -0.028 0.000 1.049 11 V CA 1.915 64.205 62.300 -0.017 0.000 1.024 11 V CB -1.166 30.648 31.823 -0.015 0.000 0.648 11 V HN 0.633 nan 8.190 nan 0.000 0.447 12 A N -0.811 121.994 122.820 -0.026 0.000 1.968 12 A HA -0.151 4.170 4.320 0.002 0.000 0.217 12 A C 2.305 179.870 177.584 -0.032 0.000 1.169 12 A CA 1.433 53.450 52.037 -0.032 0.000 0.638 12 A CB -0.433 18.551 19.000 -0.027 0.000 0.812 12 A HN 0.374 nan 8.150 nan 0.000 0.446 13 K N 0.353 120.740 120.400 -0.023 0.000 2.152 13 K HA -0.112 4.209 4.320 0.002 0.000 0.206 13 K C 1.649 178.238 176.600 -0.018 0.000 1.048 13 K CA 1.866 58.143 56.287 -0.018 0.000 0.933 13 K CB -0.253 32.241 32.500 -0.010 0.000 0.721 13 K HN 0.347 nan 8.250 nan 0.000 0.447 14 V N 1.159 121.059 119.914 -0.023 0.000 2.403 14 V HA -0.134 3.986 4.120 0.002 0.000 0.239 14 V C 2.478 178.538 176.094 -0.057 0.000 1.041 14 V CA 0.777 63.063 62.300 -0.023 0.000 1.051 14 V CB -0.526 31.286 31.823 -0.018 0.000 0.704 14 V HN 0.135 nan 8.190 nan 0.000 0.472 15 L N 1.748 122.919 121.223 -0.086 0.000 2.064 15 L HA -0.257 4.084 4.340 0.002 0.000 0.216 15 L C 2.708 179.509 176.870 -0.115 0.000 1.077 15 L CA 2.226 56.982 54.840 -0.139 0.000 0.766 15 L CB -1.145 40.845 42.059 -0.115 0.000 0.890 15 L HN 0.588 nan 8.230 nan 0.000 0.435 16 S N -1.102 114.553 115.700 -0.073 0.000 2.423 16 S HA -0.213 4.258 4.470 0.002 0.000 0.231 16 S C 1.778 176.344 174.600 -0.057 0.000 1.014 16 S CA 1.204 59.368 58.200 -0.061 0.000 0.965 16 S CB -0.226 62.946 63.200 -0.046 0.000 0.785 16 S HN 0.527 nan 8.310 nan 0.000 0.495 17 E N 0.629 120.805 120.200 -0.040 0.000 2.442 17 E HA 0.279 4.630 4.350 0.002 0.000 0.195 17 E C 1.804 178.420 176.600 0.027 0.000 1.030 17 E CA 0.461 56.850 56.400 -0.018 0.000 0.869 17 E CB -0.107 29.602 29.700 0.015 0.000 0.857 17 E HN 0.702 nan 8.360 nan 0.000 0.505 18 A N 0.400 123.228 122.820 0.014 0.000 1.984 18 A HA -0.024 4.297 4.320 0.002 0.000 0.214 18 A C 1.852 179.474 177.584 0.064 0.000 1.173 18 A CA 0.133 52.232 52.037 0.103 0.000 0.673 18 A CB -0.195 18.695 19.000 -0.182 0.000 0.830 18 A HN 0.243 nan 8.150 nan 0.000 0.453 19 L N 0.407 121.603 121.223 -0.044 0.000 2.034 19 L HA -0.156 4.185 4.340 0.002 0.000 0.217 19 L C -0.575 176.256 176.870 -0.064 0.000 1.077 19 L CA 2.461 57.272 54.840 -0.048 0.000 0.769 19 L CB -1.539 40.480 42.059 -0.066 0.000 0.890 19 L HN 0.179 nan 8.230 nan 0.000 0.435 20 P HA -0.210 nan 4.420 nan 0.000 0.214 20 P C 1.562 178.742 177.300 -0.200 0.000 1.163 20 P CA 1.597 64.546 63.100 -0.251 0.000 0.889 20 P CB -0.165 31.262 31.700 -0.454 0.000 0.790 21 Y N -0.940 119.364 120.300 0.008 0.000 2.128 21 Y HA -0.208 4.343 4.550 0.002 0.000 0.284 21 Y C 2.433 178.371 175.900 0.064 0.000 1.154 21 Y CA 0.704 58.831 58.100 0.044 0.000 1.149 21 Y CB -1.095 37.453 38.460 0.147 0.000 0.976 21 Y HN -0.126 nan 8.280 nan 0.000 0.505 22 I N 0.032 120.778 120.570 0.292 0.000 2.118 22 I HA -0.395 3.776 4.170 0.002 0.000 0.241 22 I C 2.456 178.642 176.117 0.115 0.000 1.070 22 I CA 1.529 63.004 61.300 0.292 0.000 1.327 22 I CB -0.464 37.659 38.000 0.205 0.000 1.034 22 I HN 0.191 nan 8.210 nan 0.000 0.405 23 R N 0.644 121.151 120.500 0.011 0.000 2.153 23 R HA -0.252 4.089 4.340 0.002 0.000 0.252 23 R C 2.331 178.546 176.300 -0.141 0.000 1.158 23 R CA 2.039 58.108 56.100 -0.052 0.000 0.975 23 R CB -0.567 29.690 30.300 -0.073 0.000 0.871 23 R HN 0.532 nan 8.270 nan 0.000 0.450 24 R N -0.242 120.075 120.500 -0.306 0.000 2.193 24 R HA -0.129 4.212 4.340 0.002 0.000 0.229 24 R C 1.114 177.060 176.300 -0.590 0.000 1.110 24 R CA 1.563 57.361 56.100 -0.504 0.000 0.988 24 R CB -0.316 29.575 30.300 -0.682 0.000 0.871 24 R HN 0.283 nan 8.270 nan 0.000 0.458 25 F N 0.734 120.714 119.950 0.051 0.000 2.721 25 F HA 0.265 4.793 4.527 0.001 0.000 0.301 25 F C 0.783 176.601 175.800 0.029 0.000 1.096 25 F CA -0.738 57.284 58.000 0.036 0.000 1.308 25 F CB 0.559 39.579 39.000 0.033 0.000 1.086 25 F HN -0.250 nan 8.300 nan 0.000 0.587 26 V N 1.405 121.389 119.914 0.117 0.000 2.540 26 V HA 0.246 4.367 4.120 0.002 0.000 0.297 26 V C 1.220 177.351 176.094 0.062 0.000 1.024 26 V CA 1.442 63.793 62.300 0.084 0.000 1.105 26 V CB 0.368 32.218 31.823 0.045 0.000 0.938 26 V HN 0.696 nan 8.190 nan 0.000 0.482 27 G N 4.638 113.475 108.800 0.061 0.000 2.253 27 G HA2 -0.204 3.757 3.960 0.002 0.000 0.251 27 G HA3 -0.204 3.757 3.960 0.002 0.000 0.251 27 G C 0.381 175.318 174.900 0.061 0.000 0.998 27 G CA 0.121 45.249 45.100 0.047 0.000 0.621 27 G HN 0.546 nan 8.290 nan 0.000 0.524 28 K N 1.286 121.743 120.400 0.095 0.000 2.090 28 K HA 0.622 4.943 4.320 0.002 0.000 0.249 28 K C 0.578 177.234 176.600 0.093 0.000 0.995 28 K CA 0.395 56.746 56.287 0.107 0.000 0.914 28 K CB 1.157 33.759 32.500 0.169 0.000 1.057 28 K HN 0.545 nan 8.250 nan 0.000 0.462 29 T N -1.381 113.216 114.554 0.072 0.000 2.855 29 T HA 0.669 5.020 4.350 0.002 0.000 0.281 29 T C -0.058 174.661 174.700 0.030 0.000 1.007 29 T CA -0.906 61.221 62.100 0.046 0.000 1.009 29 T CB 0.630 69.522 68.868 0.039 0.000 0.983 29 T HN 0.313 nan 8.240 nan 0.000 0.455 30 L N 2.551 123.772 121.223 -0.003 0.000 2.365 30 L HA 0.666 5.007 4.340 0.002 0.000 0.273 30 L C -0.676 176.186 176.870 -0.014 0.000 1.000 30 L CA -1.419 53.398 54.840 -0.038 0.000 0.819 30 L CB 2.355 44.343 42.059 -0.119 0.000 1.284 30 L HN 0.484 nan 8.230 nan 0.000 0.418 31 V N 4.264 124.177 119.914 -0.000 0.000 2.394 31 V HA 0.469 4.590 4.120 0.002 0.000 0.282 31 V C 0.000 176.116 176.094 0.036 0.000 1.031 31 V CA -0.280 62.036 62.300 0.026 0.000 0.881 31 V CB 1.832 33.674 31.823 0.032 0.000 0.982 31 V HN 0.489 nan 8.190 nan 0.000 0.451 32 I N 5.005 125.620 120.570 0.077 0.000 2.436 32 I HA 0.461 4.632 4.170 0.002 0.000 0.289 32 I C -0.088 176.123 176.117 0.156 0.000 1.010 32 I CA -0.695 60.681 61.300 0.127 0.000 1.098 32 I CB 1.850 39.978 38.000 0.214 0.000 1.266 32 I HN 0.399 nan 8.210 nan 0.000 0.434 33 K N 6.978 127.447 120.400 0.115 0.000 2.292 33 K HA 0.242 4.563 4.320 0.002 0.000 0.270 33 K C -1.374 175.267 176.600 0.068 0.000 1.062 33 K CA -0.286 56.054 56.287 0.087 0.000 0.916 33 K CB 0.763 33.283 32.500 0.034 0.000 1.166 33 K HN 0.475 nan 8.250 nan 0.000 0.458 34 Y N 2.557 122.783 120.300 -0.123 0.000 2.436 34 Y HA 0.539 5.090 4.550 0.001 0.000 0.336 34 Y C 0.421 176.204 175.900 -0.194 0.000 1.318 34 Y CA 0.691 58.570 58.100 -0.368 0.000 1.493 34 Y CB 1.078 39.106 38.460 -0.721 0.000 1.547 34 Y HN 0.848 nan 8.280 nan 0.000 0.549 35 G N -0.432 107.626 108.800 -1.236 0.000 2.539 35 G HA2 0.487 4.448 3.960 0.002 0.000 0.686 35 G HA3 0.487 4.448 3.960 0.002 0.000 0.686 35 G C -0.814 173.702 174.900 -0.639 0.000 1.258 35 G CA -0.316 44.350 45.100 -0.723 0.000 0.846 35 G HN 1.688 nan 8.290 nan 0.000 0.647 36 G N -0.256 108.291 108.800 -0.421 0.000 2.442 36 G HA2 0.593 4.554 3.960 0.002 0.000 0.296 36 G HA3 0.593 4.554 3.960 0.002 0.000 0.296 36 G C 0.194 174.984 174.900 -0.183 0.000 1.564 36 G CA 0.411 45.334 45.100 -0.295 0.000 0.828 36 G HN 0.773 nan 8.290 nan 0.000 0.571 37 N N 0.096 118.715 118.700 -0.135 0.000 2.251 37 N HA 0.028 4.769 4.740 0.002 0.000 0.181 37 N C 1.767 177.233 175.510 -0.075 0.000 1.019 37 N CA 1.356 54.352 53.050 -0.089 0.000 0.862 37 N CB 0.393 38.831 38.487 -0.081 0.000 0.992 37 N HN 0.706 nan 8.380 nan 0.000 0.429 38 A N 0.548 123.319 122.820 -0.082 0.000 2.508 38 A HA 0.223 4.544 4.320 0.002 0.000 0.250 38 A C 1.426 178.975 177.584 -0.058 0.000 1.208 38 A CA -0.302 51.700 52.037 -0.058 0.000 0.960 38 A CB -0.151 18.823 19.000 -0.043 0.000 1.099 38 A HN 0.264 nan 8.150 nan 0.000 0.542 39 M N -1.257 118.284 119.600 -0.098 0.000 2.493 39 M HA 0.333 4.814 4.480 0.002 0.000 0.244 39 M C -0.735 175.523 176.300 -0.070 0.000 1.182 39 M CA 0.302 55.553 55.300 -0.082 0.000 0.981 39 M CB 0.086 32.609 32.600 -0.128 0.000 1.551 39 M HN -0.077 nan 8.290 nan 0.000 0.476 40 E N 2.505 122.665 120.200 -0.067 0.000 1.892 40 E HA 0.268 4.619 4.350 0.002 0.000 0.271 40 E C -0.812 175.793 176.600 0.009 0.000 1.146 40 E CA 0.055 56.437 56.400 -0.030 0.000 1.096 40 E CB 0.438 30.112 29.700 -0.042 0.000 1.155 40 E HN 0.447 nan 8.360 nan 0.000 0.458 41 S N 0.811 116.532 115.700 0.036 0.000 2.634 41 S HA 0.259 4.730 4.470 0.002 0.000 0.296 41 S C 1.021 175.656 174.600 0.057 0.000 1.104 41 S CA -0.580 57.644 58.200 0.039 0.000 0.920 41 S CB 1.844 65.066 63.200 0.037 0.000 1.111 41 S HN 0.217 nan 8.310 nan 0.000 0.493 42 E N 1.368 121.599 120.200 0.050 0.000 2.051 42 E HA -0.101 4.250 4.350 0.002 0.000 0.192 42 E C 1.564 178.203 176.600 0.066 0.000 0.991 42 E CA 1.738 58.173 56.400 0.057 0.000 0.799 42 E CB -0.056 29.672 29.700 0.047 0.000 0.748 42 E HN 0.736 nan 8.360 nan 0.000 0.449 43 E N -0.672 119.563 120.200 0.057 0.000 2.371 43 E HA -0.061 4.290 4.350 0.002 0.000 0.194 43 E C 1.577 178.212 176.600 0.057 0.000 1.012 43 E CA 0.165 56.598 56.400 0.054 0.000 0.860 43 E CB 0.146 29.873 29.700 0.045 0.000 0.811 43 E HN 0.276 nan 8.360 nan 0.000 0.502 44 L N 0.184 121.451 121.223 0.074 0.000 2.585 44 L HA 0.112 4.453 4.340 0.002 0.000 0.226 44 L C 1.881 178.840 176.870 0.150 0.000 1.113 44 L CA 0.366 55.263 54.840 0.095 0.000 0.876 44 L CB 0.247 42.357 42.059 0.085 0.000 1.072 44 L HN -0.123 nan 8.230 nan 0.000 0.468 45 K N -0.558 119.922 120.400 0.133 0.000 2.244 45 K HA 0.173 4.494 4.320 0.002 0.000 0.200 45 K C 1.927 178.551 176.600 0.040 0.000 1.052 45 K CA 1.080 57.452 56.287 0.142 0.000 0.980 45 K CB 0.077 32.668 32.500 0.151 0.000 0.838 45 K HN 0.206 nan 8.250 nan 0.000 0.481 46 A N 0.479 123.310 122.820 0.019 0.000 1.929 46 A HA 0.083 4.404 4.320 0.002 0.000 0.216 46 A C 2.309 179.763 177.584 -0.218 0.000 1.176 46 A CA 1.506 53.496 52.037 -0.078 0.000 0.628 46 A CB -1.266 17.765 19.000 0.052 0.000 0.816 46 A HN 0.463 nan 8.150 nan 0.000 0.444 47 G N -0.610 108.143 108.800 -0.078 0.000 2.459 47 G HA2 -0.283 3.678 3.960 0.002 0.000 0.217 47 G HA3 -0.283 3.678 3.960 0.002 0.000 0.217 47 G C 1.481 176.319 174.900 -0.102 0.000 1.183 47 G CA 1.275 46.329 45.100 -0.076 0.000 0.776 47 G HN 0.520 nan 8.290 nan 0.000 0.552 48 F N 2.617 122.456 119.950 -0.184 0.000 2.065 48 F HA -0.084 4.444 4.527 0.001 0.000 0.298 48 F C 2.812 178.438 175.800 -0.291 0.000 1.112 48 F CA 1.756 59.611 58.000 -0.242 0.000 1.212 48 F CB -0.502 38.262 39.000 -0.395 0.000 0.975 48 F HN 0.240 nan 8.300 nan 0.000 0.476 49 A N 0.678 123.291 122.820 -0.344 0.000 1.986 49 A HA -0.241 4.080 4.320 0.002 0.000 0.220 49 A C 2.270 179.587 177.584 -0.444 0.000 1.171 49 A CA 2.033 53.821 52.037 -0.415 0.000 0.640 49 A CB -0.749 18.092 19.000 -0.265 0.000 0.811 49 A HN 0.575 nan 8.150 nan 0.000 0.451 50 R N -0.270 119.963 120.500 -0.445 0.000 2.073 50 R HA -0.058 4.283 4.340 0.002 0.000 0.229 50 R C 1.557 177.704 176.300 -0.255 0.000 1.120 50 R CA 1.202 57.117 56.100 -0.309 0.000 0.967 50 R CB -0.466 29.692 30.300 -0.235 0.000 0.862 50 R HN 0.446 nan 8.270 nan 0.000 0.436 51 D N 0.698 120.910 120.400 -0.313 0.000 2.158 51 D HA -0.137 4.504 4.640 0.002 0.000 0.197 51 D C 2.015 178.120 176.300 -0.325 0.000 0.995 51 D CA 1.300 55.126 54.000 -0.290 0.000 0.846 51 D CB -0.216 40.390 40.800 -0.323 0.000 0.941 51 D HN 0.076 nan 8.370 nan 0.000 0.456 52 V N 0.802 120.432 119.914 -0.472 0.000 2.307 52 V HA -0.188 3.933 4.120 0.002 0.000 0.245 52 V C 2.760 178.726 176.094 -0.215 0.000 1.045 52 V CA 0.948 63.013 62.300 -0.392 0.000 1.024 52 V CB -0.743 30.781 31.823 -0.499 0.000 0.651 52 V HN 0.038 nan 8.190 nan 0.000 0.449 53 V N -0.151 119.653 119.914 -0.184 0.000 2.287 53 V HA -0.257 3.864 4.120 0.002 0.000 0.248 53 V C 2.461 178.515 176.094 -0.067 0.000 1.053 53 V CA 2.180 64.423 62.300 -0.095 0.000 1.027 53 V CB -0.628 31.160 31.823 -0.058 0.000 0.646 53 V HN 0.485 nan 8.190 nan 0.000 0.447 54 L N -0.601 120.580 121.223 -0.069 0.000 2.079 54 L HA -0.202 4.139 4.340 0.002 0.000 0.210 54 L C 2.262 179.131 176.870 -0.001 0.000 1.081 54 L CA 2.050 56.880 54.840 -0.017 0.000 0.752 54 L CB -0.589 41.474 42.059 0.006 0.000 0.896 54 L HN 0.272 nan 8.230 nan 0.000 0.433 55 M N -1.374 118.197 119.600 -0.048 0.000 2.213 55 M HA -0.211 4.270 4.480 0.002 0.000 0.263 55 M C 2.161 178.455 176.300 -0.010 0.000 1.062 55 M CA 1.458 56.741 55.300 -0.029 0.000 1.105 55 M CB -0.262 32.282 32.600 -0.094 0.000 1.385 55 M HN 0.072 nan 8.290 nan 0.000 0.417 56 K N 1.037 121.419 120.400 -0.031 0.000 1.985 56 K HA -0.055 4.266 4.320 0.002 0.000 0.210 56 K C 1.893 178.489 176.600 -0.007 0.000 1.047 56 K CA 1.985 58.259 56.287 -0.022 0.000 0.932 56 K CB -0.706 31.773 32.500 -0.035 0.000 0.716 56 K HN 0.224 nan 8.250 nan 0.000 0.439 57 A N 0.094 122.910 122.820 -0.006 0.000 1.873 57 A HA -0.153 4.168 4.320 0.002 0.000 0.218 57 A C 2.164 179.758 177.584 0.016 0.000 1.193 57 A CA 2.145 54.183 52.037 0.002 0.000 0.629 57 A CB -0.960 18.043 19.000 0.005 0.000 0.826 57 A HN 0.152 nan 8.150 nan 0.000 0.447 58 V N -0.405 119.531 119.914 0.037 0.000 3.488 58 V HA 0.198 4.319 4.120 0.002 0.000 0.273 58 V C 1.700 177.829 176.094 0.057 0.000 1.209 58 V CA 1.140 63.475 62.300 0.058 0.000 1.179 58 V CB -1.235 30.655 31.823 0.111 0.000 0.842 58 V HN 1.251 nan 8.190 nan 0.000 0.515 59 G N 0.319 109.142 108.800 0.039 0.000 2.132 59 G HA2 -0.220 3.741 3.960 0.002 0.000 0.234 59 G HA3 -0.220 3.741 3.960 0.002 0.000 0.234 59 G C 0.028 174.958 174.900 0.050 0.000 0.989 59 G CA 0.111 45.233 45.100 0.036 0.000 0.676 59 G HN 0.502 nan 8.290 nan 0.000 0.522 60 I N 0.156 120.758 120.570 0.052 0.000 2.664 60 I HA 0.373 4.544 4.170 0.002 0.000 0.308 60 I C -0.351 175.781 176.117 0.024 0.000 0.984 60 I CA -1.145 60.190 61.300 0.058 0.000 1.213 60 I CB 1.316 39.352 38.000 0.059 0.000 1.379 60 I HN -0.094 nan 8.210 nan 0.000 0.501 61 N N 5.008 123.724 118.700 0.027 0.000 2.609 61 N HA 0.345 5.086 4.740 0.002 0.000 0.234 61 N C -2.637 172.877 175.510 0.007 0.000 1.001 61 N CA -1.412 51.649 53.050 0.018 0.000 0.926 61 N CB 0.959 39.464 38.487 0.030 0.000 1.130 61 N HN 0.249 nan 8.380 nan 0.000 0.510 62 P HA 0.289 nan 4.420 nan 0.000 0.290 62 P C -0.508 176.799 177.300 0.011 0.000 1.276 62 P CA -0.458 62.631 63.100 -0.019 0.000 0.808 62 P CB 1.526 33.188 31.700 -0.062 0.000 0.966 63 V N 4.036 123.965 119.914 0.026 0.000 2.483 63 V HA 0.283 4.404 4.120 0.002 0.000 0.297 63 V C -0.122 176.021 176.094 0.081 0.000 1.027 63 V CA -0.732 61.599 62.300 0.053 0.000 0.855 63 V CB 2.356 34.209 31.823 0.050 0.000 0.995 63 V HN 0.215 nan 8.190 nan 0.000 0.424 64 V N 5.899 125.878 119.914 0.109 0.000 2.334 64 V HA 0.452 4.573 4.120 0.002 0.000 0.281 64 V C -0.113 176.089 176.094 0.179 0.000 1.016 64 V CA -0.476 61.927 62.300 0.171 0.000 0.832 64 V CB 1.764 33.711 31.823 0.207 0.000 0.999 64 V HN 0.633 nan 8.190 nan 0.000 0.439 65 V N 5.644 125.659 119.914 0.168 0.000 2.472 65 V HA 0.611 4.732 4.120 0.002 0.000 0.290 65 V C -0.181 176.031 176.094 0.197 0.000 1.037 65 V CA -0.539 61.849 62.300 0.145 0.000 0.908 65 V CB 1.454 33.321 31.823 0.074 0.000 0.985 65 V HN 1.140 nan 8.190 nan 0.000 0.454 66 H N 1.634 120.740 119.070 0.060 0.000 2.941 66 H HA 0.942 5.499 4.556 0.002 0.000 0.344 66 H C 0.002 175.338 175.328 0.014 0.000 1.235 66 H CA -0.154 55.922 56.048 0.047 0.000 1.149 66 H CB 1.997 31.816 29.762 0.094 0.000 1.885 66 H HN 0.730 nan 8.280 nan 0.000 0.558 67 G N -1.757 107.005 108.800 -0.063 0.000 3.340 67 G HA2 0.522 4.483 3.960 0.002 0.000 0.176 67 G HA3 0.522 4.483 3.960 0.002 0.000 0.176 67 G C -0.102 174.815 174.900 0.027 0.000 1.103 67 G CA -1.010 44.007 45.100 -0.139 0.000 0.779 67 G HN 1.552 nan 8.290 nan 0.000 0.673 68 G N -1.288 107.513 108.800 0.003 0.000 2.423 68 G HA2 0.429 4.390 3.960 0.002 0.000 0.234 68 G HA3 0.429 4.390 3.960 0.002 0.000 0.234 68 G C 0.788 175.701 174.900 0.022 0.000 2.480 68 G CA 0.484 45.598 45.100 0.024 0.000 0.953 68 G HN 1.427 nan 8.290 nan 0.000 0.575 69 G N 1.131 109.943 108.800 0.021 0.000 2.422 69 G HA2 0.027 3.988 3.960 0.002 0.000 0.218 69 G HA3 0.027 3.988 3.960 0.002 0.000 0.218 69 G C 0.226 175.155 174.900 0.050 0.000 1.146 69 G CA 1.629 46.768 45.100 0.064 0.000 0.769 69 G HN 0.511 nan 8.290 nan 0.000 0.547 70 P HA -0.128 nan 4.420 nan 0.000 0.216 70 P C 1.800 179.113 177.300 0.022 0.000 1.150 70 P CA 1.168 64.277 63.100 0.015 0.000 0.837 70 P CB -0.012 31.683 31.700 -0.010 0.000 0.786 71 Q N -0.810 119.005 119.800 0.025 0.000 2.137 71 Q HA -0.012 4.329 4.340 0.002 0.000 0.198 71 Q C 2.414 178.432 176.000 0.031 0.000 0.960 71 Q CA 0.884 56.705 55.803 0.030 0.000 0.847 71 Q CB -0.908 27.854 28.738 0.040 0.000 0.915 71 Q HN 0.337 nan 8.270 nan 0.000 0.448 72 I N 1.439 122.030 120.570 0.035 0.000 2.052 72 I HA -0.253 3.918 4.170 0.002 0.000 0.235 72 I C 2.439 178.574 176.117 0.030 0.000 1.046 72 I CA 1.625 62.944 61.300 0.031 0.000 1.308 72 I CB -0.943 37.079 38.000 0.037 0.000 1.031 72 I HN 0.274 nan 8.210 nan 0.000 0.395 73 G N 0.213 109.038 108.800 0.042 0.000 2.503 73 G HA2 -0.288 3.673 3.960 0.002 0.000 0.221 73 G HA3 -0.288 3.673 3.960 0.002 0.000 0.221 73 G C 1.241 176.158 174.900 0.030 0.000 1.131 73 G CA 1.260 46.384 45.100 0.041 0.000 0.756 73 G HN 0.357 nan 8.290 nan 0.000 0.572 74 D N -0.057 120.358 120.400 0.026 0.000 2.097 74 D HA -0.065 4.576 4.640 0.002 0.000 0.197 74 D C 2.375 178.685 176.300 0.018 0.000 0.984 74 D CA 0.603 54.615 54.000 0.021 0.000 0.826 74 D CB -0.293 40.519 40.800 0.019 0.000 0.973 74 D HN 0.295 nan 8.370 nan 0.000 0.460 75 L N 0.346 121.580 121.223 0.018 0.000 2.217 75 L HA 0.018 4.359 4.340 0.002 0.000 0.211 75 L C 2.063 178.940 176.870 0.012 0.000 1.107 75 L CA 0.894 55.743 54.840 0.015 0.000 0.783 75 L CB -0.138 41.930 42.059 0.016 0.000 0.919 75 L HN -0.026 nan 8.230 nan 0.000 0.442 76 L N -0.432 120.799 121.223 0.013 0.000 2.007 76 L HA -0.169 4.172 4.340 0.002 0.000 0.205 76 L C 2.480 179.356 176.870 0.010 0.000 1.073 76 L CA 1.421 56.267 54.840 0.010 0.000 0.744 76 L CB -0.483 41.581 42.059 0.009 0.000 0.898 76 L HN 0.222 nan 8.230 nan 0.000 0.435 77 K N 0.391 120.799 120.400 0.015 0.000 2.442 77 K HA -0.210 4.111 4.320 0.002 0.000 0.199 77 K C 1.876 178.482 176.600 0.010 0.000 1.044 77 K CA 1.275 57.570 56.287 0.014 0.000 0.941 77 K CB -0.131 32.380 32.500 0.018 0.000 0.759 77 K HN 0.028 nan 8.250 nan 0.000 0.472 78 R N -0.363 120.142 120.500 0.010 0.000 2.056 78 R HA 0.035 4.376 4.340 0.002 0.000 0.227 78 R C 2.171 178.474 176.300 0.005 0.000 1.149 78 R CA 1.558 57.662 56.100 0.008 0.000 0.937 78 R CB -0.562 29.743 30.300 0.008 0.000 0.835 78 R HN 0.307 nan 8.270 nan 0.000 0.430 79 L N -0.261 120.964 121.223 0.004 0.000 2.156 79 L HA 0.119 4.460 4.340 0.002 0.000 0.208 79 L C -0.242 176.629 176.870 0.001 0.000 1.095 79 L CA 1.028 55.870 54.840 0.002 0.000 0.770 79 L CB 0.180 42.240 42.059 0.002 0.000 0.914 79 L HN 0.178 nan 8.230 nan 0.000 0.439 80 S N -0.565 115.136 115.700 0.002 0.000 3.601 80 S HA -0.093 4.378 4.470 0.002 0.000 0.730 80 S C -0.362 174.236 174.600 -0.002 0.000 0.515 80 S CA 0.431 58.632 58.200 0.001 0.000 1.463 80 S CB -1.209 61.991 63.200 0.001 0.000 0.924 80 S HN 0.337 nan 8.310 nan 0.000 1.050 81 I N 2.787 123.356 120.570 -0.002 0.000 3.170 81 I HA 0.534 4.705 4.170 0.002 0.000 0.312 81 I C -0.124 175.991 176.117 -0.004 0.000 1.085 81 I CA -0.964 60.333 61.300 -0.005 0.000 0.999 81 I CB 1.784 39.780 38.000 -0.005 0.000 1.233 81 I HN 0.528 nan 8.210 nan 0.000 0.467 82 E N 1.145 121.342 120.200 -0.006 0.000 2.174 82 E HA 0.438 4.789 4.350 0.002 0.000 0.282 82 E C -0.902 175.711 176.600 0.023 0.000 0.992 82 E CA -0.512 55.888 56.400 0.000 0.000 0.803 82 E CB 1.472 31.159 29.700 -0.022 0.000 1.090 82 E HN 0.295 nan 8.360 nan 0.000 0.396 83 S N 3.733 119.454 115.700 0.034 0.000 2.622 83 S HA 0.197 4.668 4.470 0.002 0.000 0.283 83 S C -1.158 173.495 174.600 0.090 0.000 1.197 83 S CA -0.841 57.362 58.200 0.005 0.000 1.146 83 S CB -0.123 63.064 63.200 -0.021 0.000 1.007 83 S HN 0.621 nan 8.310 nan 0.000 0.478 84 H N 2.443 121.438 119.070 -0.125 0.000 2.538 84 H HA 0.597 5.154 4.556 0.002 0.000 0.353 84 H C -1.445 173.827 175.328 -0.094 0.000 1.109 84 H CA -1.071 54.972 56.048 -0.008 0.000 1.192 84 H CB 0.283 30.052 29.762 0.012 0.000 1.555 84 H HN 0.348 nan 8.280 nan 0.000 0.518 85 F N 1.758 121.664 119.950 -0.074 0.000 2.408 85 F HA 0.471 4.999 4.527 0.002 0.000 0.325 85 F C 0.344 176.059 175.800 -0.143 0.000 1.082 85 F CA -1.109 56.812 58.000 -0.133 0.000 1.032 85 F CB 1.364 40.336 39.000 -0.047 0.000 1.259 85 F HN 0.536 nan 8.300 nan 0.000 0.503 86 I N 1.683 122.288 120.570 0.059 0.000 2.503 86 I HA 0.276 4.447 4.170 0.002 0.000 0.282 86 I C -0.508 175.642 176.117 0.055 0.000 1.059 86 I CA -0.059 61.256 61.300 0.026 0.000 1.081 86 I CB 0.600 38.569 38.000 -0.052 0.000 1.210 86 I HN 0.635 nan 8.210 nan 0.000 0.450 87 D N 5.286 125.728 120.400 0.070 0.000 2.945 87 D HA -0.197 4.444 4.640 0.002 0.000 0.225 87 D C 0.917 177.249 176.300 0.052 0.000 1.158 87 D CA 1.808 55.841 54.000 0.056 0.000 0.805 87 D CB -0.745 40.077 40.800 0.036 0.000 1.098 87 D HN 1.247 nan 8.370 nan 0.000 0.426 88 G N -1.450 107.396 108.800 0.077 0.000 2.424 88 G HA2 -0.287 3.674 3.960 0.002 0.000 0.207 88 G HA3 -0.287 3.674 3.960 0.002 0.000 0.207 88 G C 0.348 175.338 174.900 0.149 0.000 1.061 88 G CA 0.294 45.430 45.100 0.060 0.000 0.657 88 G HN 0.353 nan 8.290 nan 0.000 0.508 89 M N 1.376 121.060 119.600 0.140 0.000 2.444 89 M HA 0.651 5.132 4.480 0.002 0.000 0.319 89 M C 0.643 177.015 176.300 0.120 0.000 1.183 89 M CA -0.671 54.708 55.300 0.132 0.000 1.032 89 M CB 1.542 34.169 32.600 0.045 0.000 1.569 89 M HN 0.534 nan 8.290 nan 0.000 0.468 90 R N 0.272 120.750 120.500 -0.038 0.000 2.691 90 R HA 0.761 5.102 4.340 0.002 0.000 0.259 90 R C -1.528 174.582 176.300 -0.316 0.000 1.048 90 R CA -0.923 54.916 56.100 -0.435 0.000 1.086 90 R CB 0.784 30.498 30.300 -0.977 0.000 1.166 90 R HN 0.477 nan 8.270 nan 0.000 0.526 91 V N 2.131 121.802 119.914 -0.405 0.000 2.406 91 V HA 0.298 4.419 4.120 0.002 0.000 0.272 91 V C -0.169 175.833 176.094 -0.154 0.000 1.043 91 V CA -0.381 61.766 62.300 -0.254 0.000 0.915 91 V CB 0.995 32.638 31.823 -0.300 0.000 0.988 91 V HN 0.992 nan 8.190 nan 0.000 0.466 92 T N 2.011 116.509 114.554 -0.093 0.000 2.932 92 T HA 0.797 5.148 4.350 0.002 0.000 0.289 92 T C -0.855 173.817 174.700 -0.047 0.000 1.039 92 T CA -0.892 61.183 62.100 -0.042 0.000 1.024 92 T CB 2.139 71.019 68.868 0.019 0.000 1.090 92 T HN 0.809 nan 8.240 nan 0.000 0.496 93 D N -0.568 119.842 120.400 0.016 0.000 2.552 93 D HA 0.616 5.257 4.640 0.002 0.000 0.239 93 D C 1.338 177.734 176.300 0.161 0.000 1.139 93 D CA -0.642 53.381 54.000 0.039 0.000 0.914 93 D CB 0.847 41.644 40.800 -0.006 0.000 1.461 93 D HN 0.559 nan 8.370 nan 0.000 0.462 94 A N 0.995 123.931 122.820 0.194 0.000 1.923 94 A HA -0.119 4.202 4.320 0.002 0.000 0.222 94 A C 1.950 179.555 177.584 0.035 0.000 1.258 94 A CA 3.017 55.119 52.037 0.108 0.000 0.670 94 A CB -1.445 17.595 19.000 0.067 0.000 0.834 94 A HN 1.057 nan 8.150 nan 0.000 0.470 95 A N -1.626 121.209 122.820 0.026 0.000 2.460 95 A HA 0.392 4.713 4.320 0.002 0.000 0.258 95 A C 1.669 179.256 177.584 0.004 0.000 1.300 95 A CA 1.260 53.301 52.037 0.007 0.000 0.913 95 A CB -0.557 18.445 19.000 0.003 0.000 1.031 95 A HN 0.825 nan 8.150 nan 0.000 0.512 96 T N -4.302 110.258 114.554 0.009 0.000 3.018 96 T HA 0.063 4.414 4.350 0.002 0.000 0.246 96 T C 1.741 176.440 174.700 -0.002 0.000 1.026 96 T CA 0.933 63.032 62.100 -0.002 0.000 1.081 96 T CB -0.279 68.582 68.868 -0.012 0.000 0.970 96 T HN 0.156 nan 8.240 nan 0.000 0.475 97 M N 2.060 121.666 119.600 0.009 0.000 2.134 97 M HA 0.141 4.622 4.480 0.002 0.000 0.262 97 M C 1.783 178.068 176.300 -0.026 0.000 1.076 97 M CA 1.679 56.976 55.300 -0.006 0.000 1.143 97 M CB -0.556 32.042 32.600 -0.004 0.000 1.346 97 M HN 0.018 nan 8.290 nan 0.000 0.421 98 D N -0.560 119.824 120.400 -0.027 0.000 2.350 98 D HA -0.090 4.551 4.640 0.002 0.000 0.216 98 D C 1.822 178.112 176.300 -0.017 0.000 0.968 98 D CA 0.689 54.670 54.000 -0.031 0.000 0.894 98 D CB 0.259 41.041 40.800 -0.030 0.000 0.909 98 D HN 0.282 nan 8.370 nan 0.000 0.520 99 V N -0.664 119.244 119.914 -0.010 0.000 2.436 99 V HA -0.123 3.998 4.120 0.002 0.000 0.240 99 V C 2.546 178.639 176.094 -0.001 0.000 1.040 99 V CA 0.489 62.787 62.300 -0.004 0.000 1.052 99 V CB 0.220 32.042 31.823 -0.001 0.000 0.707 99 V HN -0.020 nan 8.190 nan 0.000 0.469 100 V N 0.248 120.160 119.914 -0.005 0.000 2.231 100 V HA -0.392 3.729 4.120 0.002 0.000 0.250 100 V C 2.425 178.518 176.094 -0.001 0.000 1.058 100 V CA 2.785 65.083 62.300 -0.003 0.000 1.022 100 V CB -0.627 31.190 31.823 -0.009 0.000 0.640 100 V HN 0.704 nan 8.190 nan 0.000 0.445 101 E N -0.076 120.118 120.200 -0.010 0.000 2.086 101 E HA -0.316 4.035 4.350 0.002 0.000 0.200 101 E C 2.250 178.852 176.600 0.003 0.000 1.012 101 E CA 2.563 58.957 56.400 -0.009 0.000 0.812 101 E CB -0.212 29.473 29.700 -0.025 0.000 0.743 101 E HN 0.762 nan 8.360 nan 0.000 0.453 102 M N -1.036 118.566 119.600 0.003 0.000 2.132 102 M HA -0.067 4.414 4.480 0.002 0.000 0.263 102 M C 2.221 178.535 176.300 0.023 0.000 1.065 102 M CA 1.283 56.589 55.300 0.010 0.000 1.122 102 M CB -0.376 32.227 32.600 0.005 0.000 1.365 102 M HN -0.033 nan 8.290 nan 0.000 0.411 103 V N 1.673 121.602 119.914 0.025 0.000 2.307 103 V HA -0.170 3.951 4.120 0.002 0.000 0.245 103 V C 2.607 178.739 176.094 0.064 0.000 1.045 103 V CA 1.560 63.883 62.300 0.038 0.000 1.024 103 V CB -0.392 31.450 31.823 0.032 0.000 0.651 103 V HN 0.530 nan 8.190 nan 0.000 0.449 104 L N -0.136 121.123 121.223 0.060 0.000 2.362 104 L HA -0.040 4.301 4.340 0.002 0.000 0.219 104 L C 2.117 179.067 176.870 0.134 0.000 1.134 104 L CA 1.599 56.496 54.840 0.094 0.000 0.807 104 L CB -0.774 41.291 42.059 0.009 0.000 0.927 104 L HN 0.520 nan 8.230 nan 0.000 0.447 105 G N -1.723 107.127 108.800 0.083 0.000 2.944 105 G HA2 0.148 4.109 3.960 0.002 0.000 0.223 105 G HA3 0.148 4.109 3.960 0.002 0.000 0.223 105 G C 1.113 176.048 174.900 0.059 0.000 1.071 105 G CA 0.575 45.723 45.100 0.079 0.000 0.806 105 G HN 0.394 nan 8.290 nan 0.000 0.538 106 G N -0.538 108.291 108.800 0.049 0.000 3.528 106 G HA2 0.351 4.312 3.960 0.002 0.000 0.266 106 G HA3 0.351 4.312 3.960 0.002 0.000 0.266 106 G C 0.653 175.572 174.900 0.032 0.000 1.004 106 G CA 0.778 45.898 45.100 0.033 0.000 0.853 106 G HN 0.414 nan 8.290 nan 0.000 0.501 107 Q N -0.866 118.960 119.800 0.043 0.000 2.258 107 Q HA 0.081 4.422 4.340 0.002 0.000 0.173 107 Q C 1.785 177.807 176.000 0.037 0.000 0.618 107 Q CA 0.527 56.352 55.803 0.037 0.000 0.841 107 Q CB -0.045 28.717 28.738 0.039 0.000 1.177 107 Q HN 0.013 nan 8.270 nan 0.000 0.441 108 V N 2.769 122.723 119.914 0.066 0.000 2.220 108 V HA -0.278 3.843 4.120 0.002 0.000 0.246 108 V C 2.407 178.445 176.094 -0.093 0.000 1.049 108 V CA 2.295 64.630 62.300 0.058 0.000 1.003 108 V CB -1.185 30.773 31.823 0.225 0.000 0.634 108 V HN 0.540 nan 8.190 nan 0.000 0.444 109 N N 0.167 118.846 118.700 -0.035 0.000 2.104 109 N HA -0.219 4.521 4.740 0.002 0.000 0.190 109 N C 1.862 177.322 175.510 -0.083 0.000 1.024 109 N CA 1.481 54.441 53.050 -0.151 0.000 0.853 109 N CB -0.060 38.584 38.487 0.262 0.000 1.008 109 N HN 0.361 nan 8.380 nan 0.000 0.424 110 K N 1.068 121.460 120.400 -0.013 0.000 2.057 110 K HA -0.066 4.255 4.320 0.002 0.000 0.206 110 K C 1.622 178.216 176.600 -0.011 0.000 1.050 110 K CA 0.606 56.891 56.287 -0.003 0.000 0.935 110 K CB -0.647 31.860 32.500 0.012 0.000 0.715 110 K HN 0.288 nan 8.250 nan 0.000 0.439 111 D N 1.084 121.475 120.400 -0.014 0.000 2.104 111 D HA -0.117 4.524 4.640 0.002 0.000 0.194 111 D C 2.042 178.338 176.300 -0.006 0.000 0.994 111 D CA 0.868 54.868 54.000 -0.001 0.000 0.830 111 D CB -0.025 40.781 40.800 0.009 0.000 0.959 111 D HN 0.116 nan 8.370 nan 0.000 0.452 112 I N 0.419 120.960 120.570 -0.048 0.000 2.163 112 I HA -0.277 3.894 4.170 0.002 0.000 0.243 112 I C 2.554 178.664 176.117 -0.012 0.000 1.085 112 I CA 0.611 61.885 61.300 -0.044 0.000 1.347 112 I CB -0.157 37.772 38.000 -0.119 0.000 1.044 112 I HN -0.091 nan 8.210 nan 0.000 0.408 113 V N 1.084 120.989 119.914 -0.015 0.000 2.282 113 V HA -0.351 3.769 4.120 0.002 0.000 0.249 113 V C 2.258 178.368 176.094 0.026 0.000 1.057 113 V CA 2.389 64.696 62.300 0.012 0.000 1.032 113 V CB -0.926 30.904 31.823 0.011 0.000 0.645 113 V HN 0.491 nan 8.190 nan 0.000 0.447 114 N N 0.178 118.893 118.700 0.024 0.000 2.018 114 N HA -0.178 4.563 4.740 0.002 0.000 0.196 114 N C 1.675 177.217 175.510 0.054 0.000 1.043 114 N CA 1.964 55.033 53.050 0.032 0.000 0.856 114 N CB -0.431 38.072 38.487 0.027 0.000 1.042 114 N HN 0.425 nan 8.380 nan 0.000 0.423 115 L N 0.312 121.579 121.223 0.073 0.000 1.970 115 L HA -0.207 4.134 4.340 0.002 0.000 0.212 115 L C 2.342 179.325 176.870 0.188 0.000 1.071 115 L CA 1.236 56.164 54.840 0.148 0.000 0.751 115 L CB -0.697 41.429 42.059 0.110 0.000 0.889 115 L HN 0.236 nan 8.230 nan 0.000 0.432 116 I N 0.265 120.881 120.570 0.076 0.000 2.074 116 I HA -0.434 3.737 4.170 0.002 0.000 0.238 116 I C 2.222 178.385 176.117 0.076 0.000 1.037 116 I CA 2.247 63.570 61.300 0.039 0.000 1.301 116 I CB -0.680 37.323 38.000 0.005 0.000 1.016 116 I HN 0.420 nan 8.210 nan 0.000 0.400 117 N N 0.139 118.877 118.700 0.064 0.000 2.094 117 N HA -0.216 4.525 4.740 0.002 0.000 0.191 117 N C 1.974 177.511 175.510 0.045 0.000 1.023 117 N CA 1.043 54.126 53.050 0.055 0.000 0.857 117 N CB -0.183 38.334 38.487 0.050 0.000 1.013 117 N HN 0.303 nan 8.380 nan 0.000 0.426 118 R N 0.430 120.958 120.500 0.047 0.000 2.094 118 R HA -0.141 4.200 4.340 0.002 0.000 0.239 118 R C 1.178 177.415 176.300 -0.105 0.000 1.137 118 R CA 1.568 57.642 56.100 -0.042 0.000 0.943 118 R CB -0.368 29.882 30.300 -0.084 0.000 0.850 118 R HN 0.459 nan 8.270 nan 0.000 0.433 119 H N -1.691 117.368 119.070 -0.019 0.000 2.547 119 H HA 0.208 4.765 4.556 0.001 0.000 0.274 119 H C 0.828 176.140 175.328 -0.027 0.000 1.024 119 H CA 0.779 56.812 56.048 -0.025 0.000 1.155 119 H CB 0.486 30.227 29.762 -0.035 0.000 1.344 119 H HN 0.562 nan 8.280 nan 0.000 0.598 120 G N -1.058 107.779 108.800 0.063 0.000 2.151 120 G HA2 -0.112 3.849 3.960 0.002 0.000 0.140 120 G HA3 -0.112 3.849 3.960 0.002 0.000 0.140 120 G C 0.453 175.361 174.900 0.014 0.000 1.020 120 G CA -0.321 44.795 45.100 0.027 0.000 0.688 120 G HN 0.750 nan 8.290 nan 0.000 0.500 121 G N -0.531 108.283 108.800 0.024 0.000 2.568 121 G HA2 0.617 4.578 3.960 0.002 0.000 0.313 121 G HA3 0.617 4.578 3.960 0.002 0.000 0.313 121 G C -0.339 174.587 174.900 0.043 0.000 1.227 121 G CA 0.009 45.118 45.100 0.015 0.000 0.979 121 G HN 0.711 nan 8.290 nan 0.000 0.486 122 S N -0.029 115.707 115.700 0.059 0.000 2.488 122 S HA 0.622 5.093 4.470 0.002 0.000 0.310 122 S C 0.151 174.902 174.600 0.251 0.000 1.093 122 S CA -0.368 57.935 58.200 0.171 0.000 1.129 122 S CB 0.932 64.169 63.200 0.062 0.000 0.989 122 S HN 0.975 nan 8.310 nan 0.000 0.479 123 A N 3.734 126.660 122.820 0.177 0.000 2.330 123 A HA 0.822 5.143 4.320 0.002 0.000 0.327 123 A C -0.451 177.183 177.584 0.083 0.000 1.155 123 A CA -0.661 51.449 52.037 0.122 0.000 0.803 123 A CB 0.495 19.536 19.000 0.068 0.000 1.208 123 A HN 0.804 nan 8.150 nan 0.000 0.477 124 I N 2.611 123.206 120.570 0.043 0.000 2.448 124 I HA 0.303 4.474 4.170 0.002 0.000 0.281 124 I C 0.786 176.899 176.117 -0.006 0.000 1.027 124 I CA -0.480 60.799 61.300 -0.034 0.000 1.111 124 I CB 1.833 39.742 38.000 -0.152 0.000 1.236 124 I HN 0.782 nan 8.210 nan 0.000 0.452 125 G N 7.881 116.682 108.800 0.001 0.000 2.389 125 G HA2 0.483 4.444 3.960 0.002 0.000 0.287 125 G HA3 0.483 4.444 3.960 0.002 0.000 0.287 125 G C -0.335 174.580 174.900 0.024 0.000 1.126 125 G CA -0.066 45.048 45.100 0.024 0.000 1.073 125 G HN 0.444 nan 8.290 nan 0.000 0.429 126 L N 1.789 123.037 121.223 0.041 0.000 2.303 126 L HA 0.800 5.141 4.340 0.002 0.000 0.266 126 L C 0.564 177.466 176.870 0.054 0.000 1.011 126 L CA -1.086 53.773 54.840 0.033 0.000 0.818 126 L CB 2.518 44.590 42.059 0.021 0.000 1.326 126 L HN 0.578 nan 8.230 nan 0.000 0.435 127 T N -3.547 111.029 114.554 0.037 0.000 2.906 127 T HA 0.374 4.725 4.350 0.002 0.000 0.295 127 T C 0.880 175.594 174.700 0.023 0.000 1.075 127 T CA -0.149 61.971 62.100 0.033 0.000 1.005 127 T CB 1.679 70.564 68.868 0.028 0.000 1.136 127 T HN 0.705 nan 8.240 nan 0.000 0.498 128 G N 0.428 109.241 108.800 0.020 0.000 2.564 128 G HA2 -0.148 3.813 3.960 0.002 0.000 0.216 128 G HA3 -0.148 3.813 3.960 0.002 0.000 0.216 128 G C 1.271 176.183 174.900 0.020 0.000 1.124 128 G CA 0.550 45.664 45.100 0.022 0.000 0.764 128 G HN 0.694 nan 8.290 nan 0.000 0.550 129 K N 0.841 121.250 120.400 0.015 0.000 2.103 129 K HA -0.007 4.314 4.320 0.002 0.000 0.204 129 K C 0.741 177.344 176.600 0.005 0.000 1.052 129 K CA 0.172 56.464 56.287 0.008 0.000 0.945 129 K CB -0.005 32.496 32.500 0.001 0.000 0.722 129 K HN 0.181 nan 8.250 nan 0.000 0.443 130 D N 1.119 121.522 120.400 0.005 0.000 2.451 130 D HA 0.017 4.658 4.640 0.002 0.000 0.254 130 D C 0.064 176.365 176.300 0.001 0.000 1.204 130 D CA 0.979 54.979 54.000 -0.001 0.000 0.896 130 D CB 0.492 41.290 40.800 -0.003 0.000 1.136 130 D HN 0.335 nan 8.370 nan 0.000 0.499 131 A N 4.333 127.152 122.820 -0.002 0.000 2.665 131 A HA -0.325 3.996 4.320 0.002 0.000 0.301 131 A C 0.723 178.310 177.584 0.005 0.000 1.509 131 A CA 1.355 53.392 52.037 0.000 0.000 0.789 131 A CB -1.964 17.035 19.000 -0.002 0.000 1.024 131 A HN 0.787 nan 8.150 nan 0.000 0.460 132 E N -2.984 117.221 120.200 0.008 0.000 2.165 132 E HA -0.296 4.054 4.350 0.002 0.000 0.203 132 E C 0.720 177.328 176.600 0.014 0.000 1.335 132 E CA 0.522 56.930 56.400 0.013 0.000 0.708 132 E CB -1.298 28.410 29.700 0.014 0.000 1.105 132 E HN 1.238 nan 8.360 nan 0.000 0.346 133 L N 0.282 121.513 121.223 0.014 0.000 1.989 133 L HA -0.091 4.250 4.340 0.002 0.000 0.211 133 L C 0.933 177.813 176.870 0.017 0.000 1.071 133 L CA 1.969 56.818 54.840 0.015 0.000 0.749 133 L CB 0.208 42.277 42.059 0.015 0.000 0.890 133 L HN 0.365 nan 8.230 nan 0.000 0.431 134 I N 1.842 122.424 120.570 0.020 0.000 2.412 134 I HA 0.243 4.414 4.170 0.002 0.000 0.279 134 I C -0.007 176.125 176.117 0.025 0.000 1.063 134 I CA -0.202 61.110 61.300 0.020 0.000 1.193 134 I CB 0.281 38.293 38.000 0.021 0.000 1.370 134 I HN 0.214 nan 8.210 nan 0.000 0.479 135 R N 3.840 124.350 120.500 0.016 0.000 2.438 135 R HA 0.713 5.054 4.340 0.002 0.000 0.287 135 R C -0.060 176.236 176.300 -0.008 0.000 1.077 135 R CA -0.180 55.930 56.100 0.017 0.000 1.034 135 R CB 1.312 31.617 30.300 0.008 0.000 0.993 135 R HN 0.719 nan 8.270 nan 0.000 0.459 136 A N 2.344 125.154 122.820 -0.018 0.000 2.606 136 A HA 0.529 4.850 4.320 0.002 0.000 0.293 136 A C -1.363 176.035 177.584 -0.310 0.000 1.082 136 A CA -1.071 50.878 52.037 -0.146 0.000 0.685 136 A CB 1.571 20.477 19.000 -0.157 0.000 1.284 136 A HN 0.748 nan 8.150 nan 0.000 0.408 137 K N 0.329 120.462 120.400 -0.444 0.000 2.350 137 K HA 0.693 5.014 4.320 0.002 0.000 0.241 137 K C -0.389 175.758 176.600 -0.755 0.000 0.994 137 K CA -0.913 55.087 56.287 -0.478 0.000 0.839 137 K CB 1.590 33.974 32.500 -0.194 0.000 1.244 137 K HN 0.592 nan 8.250 nan 0.000 0.443 138 K N 1.504 121.608 120.400 -0.493 0.000 2.489 138 K HA 0.006 4.327 4.320 0.002 0.000 0.278 138 K C -0.641 175.868 176.600 -0.151 0.000 1.000 138 K CA -0.334 55.834 56.287 -0.197 0.000 1.012 138 K CB 0.219 32.801 32.500 0.137 0.000 0.903 138 K HN 0.650 nan 8.250 nan 0.000 0.485 139 L N 4.295 125.457 121.223 -0.102 0.000 2.257 139 L HA 0.315 4.656 4.340 0.002 0.000 0.290 139 L C -0.778 176.076 176.870 -0.026 0.000 1.044 139 L CA -0.011 54.787 54.840 -0.069 0.000 0.810 139 L CB 1.269 43.289 42.059 -0.065 0.000 1.193 139 L HN 0.663 nan 8.230 nan 0.000 0.425 140 T N 4.590 119.129 114.554 -0.025 0.000 2.901 140 T HA 0.505 4.856 4.350 0.002 0.000 0.301 140 T C -0.181 174.513 174.700 -0.010 0.000 1.012 140 T CA -0.181 61.912 62.100 -0.012 0.000 1.135 140 T CB 0.923 69.784 68.868 -0.012 0.000 0.936 140 T HN 0.488 nan 8.240 nan 0.000 0.539 141 V N 2.306 122.217 119.914 -0.005 0.000 3.087 141 V HA 0.616 4.737 4.120 0.002 0.000 0.306 141 V C -0.081 176.013 176.094 0.000 0.000 1.187 141 V CA -1.295 61.003 62.300 -0.003 0.000 0.999 141 V CB 2.536 34.358 31.823 -0.003 0.000 1.049 141 V HN 0.994 nan 8.190 nan 0.000 0.431 142 T N -0.342 114.213 114.554 0.002 0.000 2.893 142 T HA 0.728 5.079 4.350 0.002 0.000 0.324 142 T C 0.223 174.927 174.700 0.007 0.000 1.082 142 T CA -0.081 62.021 62.100 0.004 0.000 0.983 142 T CB 1.020 69.890 68.868 0.003 0.000 1.005 142 T HN 1.196 nan 8.240 nan 0.000 0.475 153 I N 5.194 125.767 120.570 0.005 0.000 2.919 153 I HA -0.068 4.103 4.170 0.002 0.000 0.299 153 I C 0.511 176.631 176.117 0.005 0.000 1.221 153 I CA 0.748 62.051 61.300 0.005 0.000 1.424 153 I CB 0.172 38.174 38.000 0.003 0.000 1.358 153 I HN 0.576 nan 8.210 nan 0.000 0.551 154 I N 7.588 128.161 120.570 0.006 0.000 2.505 154 I HA -0.048 4.123 4.170 0.002 0.000 0.287 154 I C 0.829 176.946 176.117 -0.000 0.000 1.104 154 I CA 0.053 61.356 61.300 0.006 0.000 1.387 154 I CB 0.221 38.227 38.000 0.010 0.000 1.404 154 I HN 0.595 nan 8.210 nan 0.000 0.528 155 D N 8.171 128.570 120.400 -0.002 0.000 2.344 155 D HA 0.014 4.655 4.640 0.002 0.000 0.253 155 D C 0.712 176.999 176.300 -0.022 0.000 1.255 155 D CA -0.161 53.832 54.000 -0.012 0.000 0.894 155 D CB 1.143 41.931 40.800 -0.019 0.000 1.067 155 D HN 0.492 nan 8.370 nan 0.000 0.492 156 I N 2.839 123.394 120.570 -0.025 0.000 3.578 156 I HA 0.131 4.302 4.170 0.002 0.000 0.295 156 I C 1.652 177.734 176.117 -0.058 0.000 1.280 156 I CA 0.869 62.141 61.300 -0.046 0.000 1.347 156 I CB -0.180 37.800 38.000 -0.034 0.000 1.051 156 I HN 0.855 nan 8.210 nan 0.000 0.460 157 G N 0.478 109.242 108.800 -0.059 0.000 2.475 157 G HA2 -0.243 3.718 3.960 0.002 0.000 0.223 157 G HA3 -0.243 3.718 3.960 0.002 0.000 0.223 157 G C 0.005 174.885 174.900 -0.032 0.000 1.201 157 G CA -0.472 44.549 45.100 -0.132 0.000 0.962 157 G HN 0.190 nan 8.290 nan 0.000 0.586 158 H N 0.328 119.417 119.070 0.033 0.000 2.933 158 H HA 0.423 4.980 4.556 0.002 0.000 0.306 158 H C 0.533 175.949 175.328 0.147 0.000 1.142 158 H CA 0.589 56.660 56.048 0.037 0.000 1.193 158 H CB -0.670 29.046 29.762 -0.077 0.000 1.330 158 H HN 0.322 nan 8.280 nan 0.000 0.585 159 V N 0.689 120.764 119.914 0.269 0.000 2.370 159 V HA 0.530 4.651 4.120 0.002 0.000 0.283 159 V C 0.909 177.114 176.094 0.185 0.000 1.023 159 V CA -0.565 61.851 62.300 0.193 0.000 0.857 159 V CB 1.579 33.440 31.823 0.063 0.000 0.985 159 V HN 0.543 nan 8.190 nan 0.000 0.443 160 G N 3.920 112.785 108.800 0.108 0.000 2.735 160 G HA2 0.770 4.731 3.960 0.002 0.000 0.301 160 G HA3 0.770 4.731 3.960 0.002 0.000 0.301 160 G C -0.935 173.859 174.900 -0.176 0.000 1.279 160 G CA -0.550 44.384 45.100 -0.277 0.000 1.019 160 G HN 0.717 nan 8.290 nan 0.000 0.497 161 E N -0.505 119.556 120.200 -0.231 0.000 2.224 161 E HA 0.439 4.790 4.350 0.002 0.000 0.265 161 E C -0.905 175.620 176.600 -0.125 0.000 0.878 161 E CA -0.788 55.534 56.400 -0.130 0.000 0.759 161 E CB 2.111 31.751 29.700 -0.099 0.000 1.164 161 E HN 0.227 nan 8.360 nan 0.000 0.414 162 V N 3.765 123.634 119.914 -0.075 0.000 2.583 162 V HA -0.092 4.029 4.120 0.002 0.000 0.302 162 V C 1.402 177.466 176.094 -0.050 0.000 1.033 162 V CA 1.413 63.682 62.300 -0.052 0.000 1.194 162 V CB 0.078 31.885 31.823 -0.027 0.000 0.879 162 V HN 0.991 nan 8.190 nan 0.000 0.482 163 T N 0.786 115.311 114.554 -0.047 0.000 2.990 163 T HA 0.480 4.831 4.350 0.002 0.000 0.249 163 T C 0.650 175.338 174.700 -0.020 0.000 1.039 163 T CA 0.438 62.516 62.100 -0.038 0.000 1.036 163 T CB 0.724 69.566 68.868 -0.044 0.000 0.994 163 T HN 1.167 nan 8.240 nan 0.000 0.489 164 G N 0.034 108.825 108.800 -0.015 0.000 2.579 164 G HA2 0.532 4.493 3.960 0.002 0.000 0.292 164 G HA3 0.532 4.493 3.960 0.002 0.000 0.292 164 G C -2.195 172.705 174.900 0.000 0.000 1.484 164 G CA -0.550 44.547 45.100 -0.005 0.000 0.813 164 G HN 0.259 nan 8.290 nan 0.000 0.515 165 V N 0.897 120.814 119.914 0.005 0.000 2.709 165 V HA 0.484 4.605 4.120 0.002 0.000 0.308 165 V C -0.753 175.348 176.094 0.011 0.000 1.062 165 V CA -1.227 61.078 62.300 0.009 0.000 0.901 165 V CB 2.183 34.013 31.823 0.011 0.000 1.003 165 V HN 0.675 nan 8.190 nan 0.000 0.425 166 N N 2.340 121.048 118.700 0.013 0.000 2.415 166 N HA 0.213 4.954 4.740 0.002 0.000 0.246 166 N C 0.699 176.219 175.510 0.017 0.000 1.078 166 N CA -0.104 52.955 53.050 0.013 0.000 0.942 166 N CB 1.633 40.127 38.487 0.012 0.000 1.140 166 N HN 0.538 nan 8.380 nan 0.000 0.501 167 V N 1.616 121.541 119.914 0.017 0.000 3.052 167 V HA 0.154 4.275 4.120 0.002 0.000 0.254 167 V C 2.224 178.332 176.094 0.022 0.000 1.100 167 V CA 1.138 63.450 62.300 0.021 0.000 1.112 167 V CB -0.869 30.966 31.823 0.020 0.000 0.738 167 V HN 0.510 nan 8.190 nan 0.000 0.469 168 G N 1.181 109.993 108.800 0.019 0.000 2.476 168 G HA2 -0.285 3.676 3.960 0.002 0.000 0.218 168 G HA3 -0.285 3.676 3.960 0.002 0.000 0.218 168 G C 1.513 176.427 174.900 0.023 0.000 1.164 168 G CA 1.520 46.632 45.100 0.020 0.000 0.768 168 G HN 0.463 nan 8.290 nan 0.000 0.560 169 L N 0.208 121.442 121.223 0.019 0.000 2.056 169 L HA 0.150 4.490 4.340 0.002 0.000 0.207 169 L C 2.734 179.620 176.870 0.027 0.000 1.078 169 L CA 1.339 56.189 54.840 0.018 0.000 0.749 169 L CB -0.446 41.619 42.059 0.009 0.000 0.901 169 L HN 0.222 nan 8.230 nan 0.000 0.433 170 L N -0.485 120.756 121.223 0.030 0.000 2.027 170 L HA -0.211 4.130 4.340 0.002 0.000 0.206 170 L C 2.354 179.254 176.870 0.051 0.000 1.074 170 L CA 1.213 56.078 54.840 0.041 0.000 0.745 170 L CB -0.743 41.339 42.059 0.038 0.000 0.898 170 L HN 0.338 nan 8.230 nan 0.000 0.433 171 N N -0.222 118.504 118.700 0.042 0.000 2.094 171 N HA -0.265 4.476 4.740 0.002 0.000 0.191 171 N C 1.737 177.279 175.510 0.054 0.000 1.023 171 N CA 1.717 54.793 53.050 0.043 0.000 0.857 171 N CB -0.302 38.205 38.487 0.034 0.000 1.013 171 N HN 0.367 nan 8.380 nan 0.000 0.426 172 M N 0.451 120.084 119.600 0.056 0.000 2.062 172 M HA -0.109 4.372 4.480 0.002 0.000 0.259 172 M C 1.831 178.201 176.300 0.117 0.000 1.076 172 M CA 1.388 56.730 55.300 0.071 0.000 1.122 172 M CB -0.297 32.338 32.600 0.059 0.000 1.312 172 M HN 0.043 nan 8.290 nan 0.000 0.412 173 L N 0.226 121.525 121.223 0.126 0.000 2.137 173 L HA -0.245 4.096 4.340 0.002 0.000 0.213 173 L C 2.368 179.376 176.870 0.230 0.000 1.085 173 L CA 1.138 56.111 54.840 0.222 0.000 0.760 173 L CB -0.762 41.372 42.059 0.125 0.000 0.893 173 L HN 0.307 nan 8.230 nan 0.000 0.434 174 V N -0.454 119.537 119.914 0.128 0.000 2.346 174 V HA -0.248 3.873 4.120 0.002 0.000 0.244 174 V C 2.398 178.529 176.094 0.061 0.000 1.037 174 V CA 1.580 63.931 62.300 0.086 0.000 1.029 174 V CB -0.348 31.511 31.823 0.061 0.000 0.663 174 V HN 0.365 nan 8.190 nan 0.000 0.454 175 K N 0.091 120.529 120.400 0.063 0.000 2.360 175 K HA -0.116 4.205 4.320 0.002 0.000 0.201 175 K C 1.776 178.394 176.600 0.030 0.000 1.046 175 K CA 1.195 57.507 56.287 0.041 0.000 0.945 175 K CB -0.283 32.243 32.500 0.044 0.000 0.750 175 K HN 0.541 nan 8.250 nan 0.000 0.464 176 G N -0.650 108.188 108.800 0.064 0.000 3.088 176 G HA2 -0.078 3.883 3.960 0.002 0.000 0.217 176 G HA3 -0.078 3.883 3.960 0.002 0.000 0.217 176 G C -0.163 174.591 174.900 -0.243 0.000 1.159 176 G CA 0.090 45.192 45.100 0.002 0.000 0.760 176 G HN 0.398 nan 8.290 nan 0.000 0.550 177 D N -1.389 118.927 120.400 -0.140 0.000 3.051 177 D HA -0.151 4.490 4.640 0.002 0.000 0.218 177 D C -0.625 175.525 176.300 -0.250 0.000 1.129 177 D CA 0.474 54.362 54.000 -0.187 0.000 0.868 177 D CB -1.487 39.176 40.800 -0.228 0.000 1.100 177 D HN 0.340 nan 8.370 nan 0.000 0.429 178 F N 0.459 120.412 119.950 0.005 0.000 2.408 178 F HA 0.453 4.981 4.527 0.002 0.000 0.344 178 F C 1.315 177.118 175.800 0.005 0.000 1.112 178 F CA -0.721 57.283 58.000 0.006 0.000 1.096 178 F CB 1.010 40.015 39.000 0.009 0.000 1.129 178 F HN -0.155 nan 8.300 nan 0.000 0.486 179 I N 6.073 126.762 120.570 0.198 0.000 2.291 179 I HA 0.212 4.383 4.170 0.002 0.000 0.292 179 I C -2.313 173.870 176.117 0.111 0.000 1.064 179 I CA -1.971 59.394 61.300 0.109 0.000 1.269 179 I CB 0.649 38.682 38.000 0.054 0.000 1.418 179 I HN 0.244 nan 8.210 nan 0.000 0.485 180 P HA 0.125 nan 4.420 nan 0.000 0.276 180 P C -0.755 176.593 177.300 0.080 0.000 1.235 180 P CA -0.149 62.996 63.100 0.076 0.000 0.772 180 P CB 0.956 32.696 31.700 0.067 0.000 0.871 181 V N 5.761 125.724 119.914 0.082 0.000 2.325 181 V HA 0.307 4.428 4.120 0.002 0.000 0.280 181 V C 0.248 176.432 176.094 0.149 0.000 1.016 181 V CA -0.406 61.961 62.300 0.112 0.000 0.818 181 V CB 0.585 32.454 31.823 0.077 0.000 1.019 181 V HN 0.424 nan 8.190 nan 0.000 0.434 182 I N 3.772 124.442 120.570 0.167 0.000 2.365 182 I HA 0.620 4.791 4.170 0.002 0.000 0.291 182 I C 0.736 176.953 176.117 0.168 0.000 1.004 182 I CA -0.215 61.172 61.300 0.144 0.000 1.311 182 I CB 1.483 39.533 38.000 0.083 0.000 1.401 182 I HN 0.599 nan 8.210 nan 0.000 0.491 183 A N 7.925 130.801 122.820 0.094 0.000 2.274 183 A HA 0.570 4.891 4.320 0.002 0.000 0.309 183 A C -2.274 175.250 177.584 -0.101 0.000 1.226 183 A CA -1.633 50.339 52.037 -0.109 0.000 0.853 183 A CB 0.080 19.113 19.000 0.056 0.000 1.146 183 A HN 0.498 nan 8.150 nan 0.000 0.518 184 P HA 0.120 nan 4.420 nan 0.000 0.235 184 P C -0.853 176.428 177.300 -0.032 0.000 1.670 184 P CA 0.747 63.800 63.100 -0.077 0.000 1.017 184 P CB -0.595 31.051 31.700 -0.090 0.000 1.945 185 I N 0.455 121.018 120.570 -0.011 0.000 2.406 185 I HA 0.446 4.617 4.170 0.002 0.000 0.290 185 I C 0.921 177.062 176.117 0.039 0.000 0.999 185 I CA -0.657 60.652 61.300 0.015 0.000 1.124 185 I CB 2.297 40.298 38.000 0.003 0.000 1.289 185 I HN 0.095 nan 8.210 nan 0.000 0.441 186 G N 4.351 113.202 108.800 0.085 0.000 2.491 186 G HA2 0.615 4.576 3.960 0.002 0.000 0.327 186 G HA3 0.615 4.576 3.960 0.002 0.000 0.327 186 G C -1.370 173.617 174.900 0.146 0.000 1.189 186 G CA -0.530 44.638 45.100 0.113 0.000 0.956 186 G HN 0.392 nan 8.290 nan 0.000 0.491 187 V N 0.203 120.201 119.914 0.139 0.000 2.733 187 V HA 0.847 4.968 4.120 0.002 0.000 0.306 187 V C 0.332 176.518 176.094 0.153 0.000 1.084 187 V CA 0.306 62.678 62.300 0.121 0.000 0.905 187 V CB 1.539 33.390 31.823 0.046 0.000 1.010 187 V HN 1.203 nan 8.190 nan 0.000 0.424 188 G N 3.175 112.099 108.800 0.207 0.000 2.938 188 G HA2 0.480 4.441 3.960 0.002 0.000 0.258 188 G HA3 0.480 4.441 3.960 0.002 0.000 0.258 188 G C 1.111 176.071 174.900 0.100 0.000 1.356 188 G CA 0.229 45.439 45.100 0.184 0.000 1.052 188 G HN 1.486 nan 8.290 nan 0.000 0.550 189 S N 0.567 116.318 115.700 0.084 0.000 2.407 189 S HA -0.308 4.163 4.470 0.002 0.000 0.244 189 S C 1.511 176.133 174.600 0.036 0.000 1.077 189 S CA 2.029 60.259 58.200 0.051 0.000 1.159 189 S CB -0.593 62.636 63.200 0.049 0.000 1.045 189 S HN 0.580 nan 8.310 nan 0.000 0.438 190 N N 1.689 120.410 118.700 0.035 0.000 2.383 190 N HA 0.229 4.970 4.740 0.002 0.000 0.192 190 N C 1.248 176.756 175.510 -0.004 0.000 1.141 190 N CA 0.748 53.805 53.050 0.011 0.000 0.851 190 N CB 0.251 38.740 38.487 0.003 0.000 0.976 190 N HN 0.815 nan 8.380 nan 0.000 0.465 191 G N 1.577 110.380 108.800 0.005 0.000 2.136 191 G HA2 -0.276 3.685 3.960 0.002 0.000 0.242 191 G HA3 -0.276 3.685 3.960 0.002 0.000 0.242 191 G C -0.399 174.470 174.900 -0.051 0.000 0.989 191 G CA 0.117 45.210 45.100 -0.011 0.000 0.682 191 G HN 0.479 nan 8.290 nan 0.000 0.522 192 E N 1.079 121.230 120.200 -0.083 0.000 2.283 192 E HA 0.583 4.934 4.350 0.002 0.000 0.278 192 E C 0.590 177.015 176.600 -0.292 0.000 1.027 192 E CA -0.213 56.067 56.400 -0.201 0.000 0.843 192 E CB 0.983 30.532 29.700 -0.253 0.000 1.062 192 E HN 0.572 nan 8.360 nan 0.000 0.401 193 S N 1.953 117.464 115.700 -0.314 0.000 2.564 193 S HA 0.346 4.817 4.470 0.002 0.000 0.278 193 S C -0.655 173.652 174.600 -0.488 0.000 1.333 193 S CA -0.619 57.414 58.200 -0.277 0.000 1.048 193 S CB 0.049 63.146 63.200 -0.171 0.000 0.900 193 S HN 0.471 nan 8.310 nan 0.000 0.505 194 Y N 0.670 120.944 120.300 -0.043 0.000 2.562 194 Y HA 0.513 5.064 4.550 0.002 0.000 0.343 194 Y C 0.291 176.185 175.900 -0.010 0.000 1.025 194 Y CA -0.982 57.109 58.100 -0.015 0.000 1.082 194 Y CB 1.857 40.315 38.460 -0.004 0.000 1.264 194 Y HN 0.731 nan 8.280 nan 0.000 0.478 195 N N 1.794 120.603 118.700 0.181 0.000 2.408 195 N HA 0.606 5.347 4.740 0.002 0.000 0.280 195 N C -1.718 173.844 175.510 0.088 0.000 1.002 195 N CA -0.195 52.909 53.050 0.090 0.000 0.907 195 N CB 0.645 39.164 38.487 0.053 0.000 1.161 195 N HN 0.512 nan 8.380 nan 0.000 0.488 196 I N 1.288 121.887 120.570 0.049 0.000 2.730 196 I HA 0.329 4.500 4.170 0.002 0.000 0.298 196 I C -0.052 176.073 176.117 0.013 0.000 1.089 196 I CA -1.156 60.162 61.300 0.030 0.000 1.041 196 I CB 1.719 39.733 38.000 0.022 0.000 1.235 196 I HN 0.442 nan 8.210 nan 0.000 0.423 197 N N 2.930 121.639 118.700 0.014 0.000 2.440 197 N HA 0.079 4.820 4.740 0.002 0.000 0.265 197 N C 0.881 176.386 175.510 -0.008 0.000 1.239 197 N CA 0.442 53.499 53.050 0.012 0.000 0.909 197 N CB 1.560 40.056 38.487 0.014 0.000 1.066 197 N HN 0.833 nan 8.380 nan 0.000 0.474 198 A N 4.019 126.825 122.820 -0.022 0.000 2.024 198 A HA -0.174 4.147 4.320 0.002 0.000 0.220 198 A C 1.571 179.143 177.584 -0.020 0.000 1.164 198 A CA 1.432 53.447 52.037 -0.037 0.000 0.643 198 A CB -0.133 18.829 19.000 -0.062 0.000 0.806 198 A HN 0.749 nan 8.150 nan 0.000 0.451 199 D N 0.018 120.407 120.400 -0.019 0.000 2.117 199 D HA -0.093 4.548 4.640 0.002 0.000 0.198 199 D C 1.986 178.280 176.300 -0.010 0.000 0.982 199 D CA 0.935 54.925 54.000 -0.016 0.000 0.828 199 D CB -0.328 40.457 40.800 -0.025 0.000 0.967 199 D HN 0.456 nan 8.370 nan 0.000 0.464 200 L N 0.555 121.772 121.223 -0.010 0.000 2.017 200 L HA -0.166 4.175 4.340 0.002 0.000 0.208 200 L C 2.592 179.459 176.870 -0.006 0.000 1.073 200 L CA 0.754 55.589 54.840 -0.008 0.000 0.745 200 L CB -0.389 41.664 42.059 -0.009 0.000 0.894 200 L HN -0.058 nan 8.230 nan 0.000 0.432 201 V N 0.127 120.038 119.914 -0.006 0.000 2.233 201 V HA -0.329 3.792 4.120 0.002 0.000 0.247 201 V C 2.736 178.833 176.094 0.006 0.000 1.050 201 V CA 1.938 64.237 62.300 -0.002 0.000 1.010 201 V CB -1.048 30.772 31.823 -0.006 0.000 0.637 201 V HN 0.513 nan 8.190 nan 0.000 0.444 202 A N 0.317 123.143 122.820 0.009 0.000 2.032 202 A HA -0.148 4.173 4.320 0.002 0.000 0.221 202 A C 2.311 179.905 177.584 0.017 0.000 1.165 202 A CA 2.091 54.140 52.037 0.020 0.000 0.645 202 A CB -1.096 17.919 19.000 0.025 0.000 0.807 202 A HN 0.588 nan 8.150 nan 0.000 0.453 203 G N -0.686 108.119 108.800 0.009 0.000 2.404 203 G HA2 -0.118 3.843 3.960 0.002 0.000 0.213 203 G HA3 -0.118 3.843 3.960 0.002 0.000 0.213 203 G C 1.586 176.491 174.900 0.008 0.000 1.189 203 G CA 0.760 45.865 45.100 0.008 0.000 0.796 203 G HN 0.353 nan 8.290 nan 0.000 0.532 204 K N 0.492 120.895 120.400 0.005 0.000 2.147 204 K HA 0.046 4.367 4.320 0.002 0.000 0.205 204 K C 2.560 179.166 176.600 0.010 0.000 1.049 204 K CA 0.390 56.680 56.287 0.004 0.000 0.936 204 K CB -0.696 31.803 32.500 -0.001 0.000 0.722 204 K HN 0.263 nan 8.250 nan 0.000 0.446 205 V N 1.237 121.160 119.914 0.015 0.000 2.358 205 V HA -0.199 3.922 4.120 0.002 0.000 0.246 205 V C 2.370 178.477 176.094 0.023 0.000 1.047 205 V CA 1.836 64.148 62.300 0.020 0.000 1.035 205 V CB -0.592 31.247 31.823 0.027 0.000 0.658 205 V HN 0.263 nan 8.190 nan 0.000 0.452 206 A N -0.523 122.311 122.820 0.022 0.000 1.898 206 A HA -0.223 4.098 4.320 0.002 0.000 0.216 206 A C 2.145 179.742 177.584 0.022 0.000 1.181 206 A CA 1.732 53.784 52.037 0.024 0.000 0.620 206 A CB -0.443 18.571 19.000 0.023 0.000 0.819 206 A HN 0.610 nan 8.150 nan 0.000 0.442 207 E N -0.266 119.945 120.200 0.018 0.000 2.085 207 E HA -0.149 4.202 4.350 0.002 0.000 0.194 207 E C 2.254 178.863 176.600 0.016 0.000 0.994 207 E CA 1.011 57.421 56.400 0.016 0.000 0.801 207 E CB -0.263 29.444 29.700 0.011 0.000 0.743 207 E HN 0.629 nan 8.360 nan 0.000 0.453 208 A N 0.913 123.743 122.820 0.016 0.000 1.968 208 A HA -0.067 4.254 4.320 0.002 0.000 0.217 208 A C 1.972 179.568 177.584 0.020 0.000 1.169 208 A CA 0.779 52.826 52.037 0.016 0.000 0.638 208 A CB -0.232 18.777 19.000 0.015 0.000 0.812 208 A HN 0.131 nan 8.150 nan 0.000 0.446 209 L N -1.091 120.146 121.223 0.023 0.000 2.611 209 L HA 0.091 4.432 4.340 0.002 0.000 0.229 209 L C 0.028 176.916 176.870 0.029 0.000 1.137 209 L CA -0.256 54.600 54.840 0.027 0.000 0.901 209 L CB -0.161 41.916 42.059 0.030 0.000 1.098 209 L HN 0.132 nan 8.230 nan 0.000 0.456 210 K N 1.135 121.551 120.400 0.027 0.000 3.356 210 K HA -0.193 4.128 4.320 0.002 0.000 0.270 210 K C 0.374 176.996 176.600 0.037 0.000 0.901 210 K CA 0.721 57.025 56.287 0.029 0.000 0.688 210 K CB -1.396 31.121 32.500 0.027 0.000 1.460 210 K HN 0.401 nan 8.250 nan 0.000 0.458 211 A N 0.540 123.382 122.820 0.037 0.000 2.386 211 A HA 0.198 4.519 4.320 0.002 0.000 0.248 211 A C 1.577 179.194 177.584 0.055 0.000 1.082 211 A CA 0.093 52.156 52.037 0.043 0.000 0.789 211 A CB 0.502 19.522 19.000 0.034 0.000 1.025 211 A HN 0.364 nan 8.150 nan 0.000 0.490 212 E N 0.652 120.897 120.200 0.075 0.000 2.031 212 E HA -0.074 4.277 4.350 0.002 0.000 0.193 212 E C 0.435 177.096 176.600 0.101 0.000 0.994 212 E CA 1.814 58.285 56.400 0.117 0.000 0.800 212 E CB 0.033 29.855 29.700 0.204 0.000 0.752 212 E HN 0.576 nan 8.360 nan 0.000 0.447 213 K N -0.925 119.499 120.400 0.040 0.000 2.502 213 K HA 0.383 4.704 4.320 0.002 0.000 0.257 213 K C -1.880 174.710 176.600 -0.016 0.000 0.938 213 K CA -0.977 55.310 56.287 0.000 0.000 0.819 213 K CB 1.431 33.865 32.500 -0.109 0.000 1.333 213 K HN 0.047 nan 8.250 nan 0.000 0.434 214 L N 4.245 125.474 121.223 0.010 0.000 2.298 214 L HA 0.504 4.845 4.340 0.002 0.000 0.284 214 L C -1.344 175.541 176.870 0.025 0.000 1.013 214 L CA -0.086 54.764 54.840 0.016 0.000 0.824 214 L CB 1.136 43.211 42.059 0.026 0.000 1.221 214 L HN 0.635 nan 8.230 nan 0.000 0.418 215 M N 6.740 126.347 119.600 0.011 0.000 2.047 215 M HA 0.387 4.868 4.480 0.002 0.000 0.342 215 M C -1.091 175.238 176.300 0.047 0.000 1.058 215 M CA -0.290 55.026 55.300 0.026 0.000 0.991 215 M CB 1.182 33.767 32.600 -0.025 0.000 1.474 215 M HN 0.496 nan 8.290 nan 0.000 0.419 216 L N 5.216 126.467 121.223 0.047 0.000 2.259 216 L HA 0.448 4.789 4.340 0.002 0.000 0.288 216 L C -0.470 176.410 176.870 0.016 0.000 1.051 216 L CA -0.340 54.515 54.840 0.025 0.000 0.824 216 L CB 0.487 42.549 42.059 0.006 0.000 1.206 216 L HN 0.580 nan 8.230 nan 0.000 0.429 217 L N 2.983 124.211 121.223 0.009 0.000 2.349 217 L HA 0.486 4.827 4.340 0.002 0.000 0.275 217 L C 0.413 177.247 176.870 -0.060 0.000 1.115 217 L CA 0.107 54.940 54.840 -0.012 0.000 0.820 217 L CB 1.391 43.449 42.059 -0.002 0.000 1.135 217 L HN 0.552 nan 8.230 nan 0.000 0.445 218 T N 0.643 115.162 114.554 -0.059 0.000 2.838 218 T HA 0.280 4.630 4.350 0.002 0.000 0.292 218 T C 0.066 174.720 174.700 -0.077 0.000 1.113 218 T CA -0.628 61.424 62.100 -0.080 0.000 1.008 218 T CB 1.572 70.396 68.868 -0.073 0.000 1.259 218 T HN 0.588 nan 8.240 nan 0.000 0.520 219 N N 1.739 120.388 118.700 -0.084 0.000 2.376 219 N HA 0.333 5.074 4.740 0.002 0.000 0.249 219 N C -0.655 174.821 175.510 -0.057 0.000 1.140 219 N CA 0.096 53.104 53.050 -0.071 0.000 0.870 219 N CB 0.175 38.614 38.487 -0.080 0.000 1.124 219 N HN 0.538 nan 8.380 nan 0.000 0.505 220 I N -1.034 119.504 120.570 -0.053 0.000 2.841 220 I HA 0.254 4.425 4.170 0.002 0.000 0.298 220 I C 0.918 177.012 176.117 -0.038 0.000 1.304 220 I CA -0.489 60.784 61.300 -0.045 0.000 1.019 220 I CB 1.696 39.662 38.000 -0.056 0.000 1.282 220 I HN -0.085 nan 8.210 nan 0.000 0.432 221 A N 4.243 127.046 122.820 -0.028 0.000 1.940 221 A HA 0.207 4.528 4.320 0.002 0.000 0.221 221 A C 1.034 178.603 177.584 -0.027 0.000 1.190 221 A CA 1.971 53.995 52.037 -0.021 0.000 0.647 221 A CB -0.861 18.129 19.000 -0.017 0.000 0.821 221 A HN 1.380 nan 8.150 nan 0.000 0.457 222 G N -3.115 105.661 108.800 -0.040 0.000 2.316 222 G HA2 0.505 4.466 3.960 0.002 0.000 0.296 222 G HA3 0.505 4.466 3.960 0.002 0.000 0.296 222 G C -0.889 173.974 174.900 -0.062 0.000 1.399 222 G CA -0.404 44.666 45.100 -0.050 0.000 0.833 222 G HN 1.279 nan 8.290 nan 0.000 0.565 223 L N 0.902 122.081 121.223 -0.072 0.000 2.462 223 L HA 0.718 5.059 4.340 0.002 0.000 0.272 223 L C 0.557 177.391 176.870 -0.061 0.000 1.166 223 L CA -0.180 54.612 54.840 -0.080 0.000 0.880 223 L CB -0.178 41.831 42.059 -0.084 0.000 1.142 223 L HN 0.686 nan 8.230 nan 0.000 0.473 224 M N 1.071 120.638 119.600 -0.054 0.000 2.821 224 M HA 0.550 5.031 4.480 0.002 0.000 0.304 224 M C -0.343 175.945 176.300 -0.019 0.000 1.233 224 M CA -0.982 54.299 55.300 -0.032 0.000 0.851 224 M CB 0.808 33.395 32.600 -0.022 0.000 1.723 224 M HN 0.514 nan 8.290 nan 0.000 0.493 225 D N 0.930 121.324 120.400 -0.009 0.000 2.378 225 D HA 0.096 4.737 4.640 0.002 0.000 0.238 225 D C 0.562 176.869 176.300 0.012 0.000 1.180 225 D CA 0.315 54.315 54.000 -0.001 0.000 0.895 225 D CB 0.924 41.722 40.800 -0.002 0.000 1.192 225 D HN 0.559 nan 8.370 nan 0.000 0.438 226 K N 0.399 120.809 120.400 0.017 0.000 2.519 226 K HA -0.114 4.207 4.320 0.002 0.000 0.196 226 K C 0.839 177.451 176.600 0.020 0.000 1.041 226 K CA 0.903 57.206 56.287 0.027 0.000 0.954 226 K CB 0.162 32.676 32.500 0.023 0.000 0.774 226 K HN 0.455 nan 8.250 nan 0.000 0.480 227 Q N -1.348 118.459 119.800 0.012 0.000 2.194 227 Q HA 0.141 4.482 4.340 0.002 0.000 0.214 227 Q C 0.461 176.465 176.000 0.007 0.000 0.838 227 Q CA 0.240 56.048 55.803 0.009 0.000 0.972 227 Q CB 1.507 30.248 28.738 0.005 0.000 1.131 227 Q HN 0.352 nan 8.270 nan 0.000 0.498 228 G N 1.131 109.935 108.800 0.007 0.000 2.134 228 G HA2 -0.250 3.711 3.960 0.002 0.000 0.209 228 G HA3 -0.250 3.711 3.960 0.002 0.000 0.209 228 G C -0.207 174.691 174.900 -0.003 0.000 0.993 228 G CA -0.433 44.669 45.100 0.003 0.000 0.669 228 G HN 0.258 nan 8.290 nan 0.000 0.519 229 Q N 0.047 119.844 119.800 -0.005 0.000 2.271 229 Q HA 0.555 4.896 4.340 0.002 0.000 0.258 229 Q C 0.339 176.330 176.000 -0.015 0.000 0.936 229 Q CA -0.712 55.086 55.803 -0.008 0.000 0.909 229 Q CB 2.250 30.984 28.738 -0.007 0.000 1.253 229 Q HN 0.157 nan 8.270 nan 0.000 0.440 230 V N 5.250 125.154 119.914 -0.018 0.000 2.479 230 V HA 0.059 4.180 4.120 0.002 0.000 0.281 230 V C 0.305 176.381 176.094 -0.030 0.000 1.031 230 V CA 0.152 62.436 62.300 -0.027 0.000 1.038 230 V CB -0.075 31.732 31.823 -0.028 0.000 0.981 230 V HN 0.633 nan 8.190 nan 0.000 0.478 231 L N 5.208 126.409 121.223 -0.037 0.000 2.421 231 L HA 0.728 5.069 4.340 0.002 0.000 0.263 231 L C 0.218 177.057 176.870 -0.051 0.000 1.122 231 L CA -0.137 54.681 54.840 -0.037 0.000 0.804 231 L CB 1.444 43.483 42.059 -0.034 0.000 1.150 231 L HN 0.683 nan 8.230 nan 0.000 0.457 232 T N -0.923 113.602 114.554 -0.048 0.000 3.047 232 T HA 0.464 4.815 4.350 0.002 0.000 0.340 232 T C 0.147 174.819 174.700 -0.047 0.000 1.421 232 T CA -0.194 61.868 62.100 -0.063 0.000 1.090 232 T CB 1.631 70.460 68.868 -0.064 0.000 1.292 232 T HN 0.996 nan 8.240 nan 0.000 0.480 233 G N 1.758 110.526 108.800 -0.053 0.000 2.198 233 G HA2 -0.205 3.756 3.960 0.002 0.000 0.257 233 G HA3 -0.205 3.756 3.960 0.002 0.000 0.257 233 G C -0.035 174.850 174.900 -0.024 0.000 1.042 233 G CA -0.114 44.968 45.100 -0.031 0.000 0.791 233 G HN 0.777 nan 8.290 nan 0.000 0.502 234 L N 0.693 121.897 121.223 -0.031 0.000 2.452 234 L HA 0.523 4.864 4.340 0.002 0.000 0.267 234 L C 1.369 178.229 176.870 -0.017 0.000 1.188 234 L CA 0.301 55.126 54.840 -0.024 0.000 0.821 234 L CB 1.090 43.131 42.059 -0.030 0.000 1.102 234 L HN 0.486 nan 8.230 nan 0.000 0.470 235 S N 0.037 115.730 115.700 -0.012 0.000 2.722 235 S HA 0.310 4.781 4.470 0.002 0.000 0.292 235 S C 0.821 175.416 174.600 -0.009 0.000 1.135 235 S CA -0.402 57.793 58.200 -0.008 0.000 1.003 235 S CB 1.709 64.906 63.200 -0.005 0.000 1.067 235 S HN 0.615 nan 8.310 nan 0.000 0.546 236 T N 1.314 115.864 114.554 -0.006 0.000 2.701 236 T HA -0.054 4.297 4.350 0.002 0.000 0.263 236 T C 1.601 176.297 174.700 -0.006 0.000 1.040 236 T CA 1.786 63.882 62.100 -0.006 0.000 1.147 236 T CB -0.742 68.124 68.868 -0.004 0.000 0.865 236 T HN 0.809 nan 8.240 nan 0.000 0.426 237 E N 0.845 121.042 120.200 -0.004 0.000 2.136 237 E HA -0.240 4.111 4.350 0.002 0.000 0.202 237 E C 2.361 178.958 176.600 -0.004 0.000 1.019 237 E CA 1.499 57.897 56.400 -0.003 0.000 0.819 237 E CB -0.058 29.641 29.700 -0.002 0.000 0.739 237 E HN 0.496 nan 8.360 nan 0.000 0.458 238 Q N -0.583 119.214 119.800 -0.005 0.000 1.965 238 Q HA -0.146 4.195 4.340 0.002 0.000 0.200 238 Q C 2.306 178.301 176.000 -0.007 0.000 0.981 238 Q CA 1.613 57.412 55.803 -0.006 0.000 0.834 238 Q CB -0.065 28.668 28.738 -0.008 0.000 0.900 238 Q HN 0.196 nan 8.270 nan 0.000 0.426 239 V N 1.981 121.888 119.914 -0.011 0.000 2.278 239 V HA -0.358 3.763 4.120 0.002 0.000 0.251 239 V C 1.864 177.953 176.094 -0.008 0.000 1.062 239 V CA 2.114 64.407 62.300 -0.013 0.000 1.038 239 V CB -0.768 31.044 31.823 -0.017 0.000 0.646 239 V HN 0.438 nan 8.190 nan 0.000 0.447 240 N N 0.005 118.701 118.700 -0.006 0.000 2.132 240 N HA -0.216 4.525 4.740 0.002 0.000 0.191 240 N C 1.765 177.275 175.510 -0.000 0.000 1.015 240 N CA 1.823 54.871 53.050 -0.003 0.000 0.864 240 N CB -0.333 38.152 38.487 -0.002 0.000 1.006 240 N HN 0.651 nan 8.380 nan 0.000 0.430 241 E N 0.217 120.416 120.200 -0.001 0.000 2.047 241 E HA -0.065 4.286 4.350 0.002 0.000 0.191 241 E C 1.933 178.535 176.600 0.004 0.000 0.987 241 E CA 0.658 57.058 56.400 0.001 0.000 0.799 241 E CB -0.161 29.539 29.700 0.000 0.000 0.752 241 E HN 0.336 nan 8.360 nan 0.000 0.449 242 L N 0.733 121.957 121.223 0.002 0.000 2.275 242 L HA -0.098 4.243 4.340 0.002 0.000 0.215 242 L C 2.366 179.243 176.870 0.011 0.000 1.119 242 L CA 0.586 55.429 54.840 0.005 0.000 0.790 242 L CB -0.196 41.861 42.059 -0.003 0.000 0.919 242 L HN 0.170 nan 8.230 nan 0.000 0.443 243 I N -0.345 120.230 120.570 0.007 0.000 2.500 243 I HA -0.163 4.008 4.170 0.002 0.000 0.252 243 I C 2.678 178.806 176.117 0.019 0.000 1.142 243 I CA 0.796 62.104 61.300 0.012 0.000 1.451 243 I CB -0.105 37.897 38.000 0.004 0.000 1.093 243 I HN 0.186 nan 8.210 nan 0.000 0.430 244 A N 1.196 124.024 122.820 0.013 0.000 1.872 244 A HA -0.208 4.113 4.320 0.002 0.000 0.214 244 A C 1.739 179.332 177.584 0.015 0.000 1.187 244 A CA 1.754 53.798 52.037 0.013 0.000 0.614 244 A CB -0.585 18.419 19.000 0.008 0.000 0.826 244 A HN 0.537 nan 8.150 nan 0.000 0.442 245 D N -0.662 119.747 120.400 0.015 0.000 2.371 245 D HA 0.194 4.835 4.640 0.002 0.000 0.234 245 D C 1.077 177.392 176.300 0.026 0.000 1.049 245 D CA 0.727 54.737 54.000 0.016 0.000 0.907 245 D CB -1.150 39.658 40.800 0.013 0.000 0.891 245 D HN 0.781 nan 8.370 nan 0.000 0.531 246 G N -0.034 108.787 108.800 0.036 0.000 2.305 246 G HA2 -0.336 3.625 3.960 0.002 0.000 0.287 246 G HA3 -0.336 3.625 3.960 0.002 0.000 0.287 246 G C 0.841 175.799 174.900 0.096 0.000 1.036 246 G CA 0.816 45.953 45.100 0.061 0.000 0.887 246 G HN 0.384 nan 8.290 nan 0.000 0.505 247 T N -0.415 114.187 114.554 0.080 0.000 3.067 247 T HA 0.286 4.637 4.350 0.002 0.000 0.257 247 T C 1.179 175.943 174.700 0.108 0.000 1.105 247 T CA 0.719 62.874 62.100 0.092 0.000 1.104 247 T CB 0.265 69.158 68.868 0.043 0.000 0.925 247 T HN 0.478 nan 8.240 nan 0.000 0.498 248 I N 2.147 122.761 120.570 0.073 0.000 2.389 248 I HA 0.459 4.630 4.170 0.002 0.000 0.288 248 I C -0.783 175.368 176.117 0.056 0.000 0.999 248 I CA -1.281 60.008 61.300 -0.018 0.000 1.129 248 I CB 1.365 39.340 38.000 -0.041 0.000 1.288 248 I HN 0.196 nan 8.210 nan 0.000 0.444 249 Y N 3.926 124.211 120.300 -0.026 0.000 2.728 249 Y HA 0.861 5.412 4.550 0.001 0.000 0.330 249 Y C 0.512 176.390 175.900 -0.036 0.000 1.234 249 Y CA -0.556 57.529 58.100 -0.025 0.000 1.070 249 Y CB 0.251 38.698 38.460 -0.022 0.000 1.300 249 Y HN 0.751 nan 8.280 nan 0.000 0.467 250 G N 0.521 109.449 108.800 0.214 0.000 2.594 250 G HA2 -0.220 3.741 3.960 0.002 0.000 0.297 250 G HA3 -0.220 3.741 3.960 0.002 0.000 0.297 250 G C 0.963 175.820 174.900 -0.072 0.000 1.273 250 G CA 0.548 45.698 45.100 0.083 0.000 0.974 250 G HN 1.916 nan 8.290 nan 0.000 0.552 251 G N -0.902 107.811 108.800 -0.144 0.000 2.807 251 G HA2 0.225 4.186 3.960 0.002 0.000 0.207 251 G HA3 0.225 4.186 3.960 0.002 0.000 0.207 251 G C 1.361 176.171 174.900 -0.151 0.000 1.151 251 G CA 1.688 46.696 45.100 -0.153 0.000 0.800 251 G HN 0.753 nan 8.290 nan 0.000 0.523 252 M N -0.447 119.039 119.600 -0.189 0.000 2.414 252 M HA 0.425 4.906 4.480 0.002 0.000 0.251 252 M C 1.882 178.110 176.300 -0.119 0.000 1.116 252 M CA 0.535 55.730 55.300 -0.175 0.000 1.056 252 M CB -0.013 32.434 32.600 -0.255 0.000 1.388 252 M HN 0.092 nan 8.290 nan 0.000 0.487 253 L N 0.872 122.040 121.223 -0.093 0.000 1.994 253 L HA -0.101 4.240 4.340 0.002 0.000 0.208 253 L C -0.569 176.277 176.870 -0.041 0.000 1.071 253 L CA 1.444 56.253 54.840 -0.052 0.000 0.745 253 L CB -1.994 40.051 42.059 -0.023 0.000 0.892 253 L HN 0.216 nan 8.230 nan 0.000 0.431 254 P HA -0.171 nan 4.420 nan 0.000 0.220 254 P C 1.329 178.608 177.300 -0.035 0.000 1.148 254 P CA 1.333 64.416 63.100 -0.028 0.000 0.803 254 P CB 0.045 31.732 31.700 -0.021 0.000 0.782 255 K N -0.182 120.188 120.400 -0.050 0.000 1.991 255 K HA -0.132 4.189 4.320 0.002 0.000 0.212 255 K C 2.007 178.581 176.600 -0.044 0.000 1.049 255 K CA 1.547 57.803 56.287 -0.052 0.000 0.932 255 K CB -0.458 31.999 32.500 -0.072 0.000 0.717 255 K HN -0.077 nan 8.250 nan 0.000 0.441 256 I N 1.056 121.597 120.570 -0.048 0.000 2.353 256 I HA -0.167 4.004 4.170 0.002 0.000 0.248 256 I C 2.180 178.280 176.117 -0.028 0.000 1.119 256 I CA 1.211 62.486 61.300 -0.040 0.000 1.417 256 I CB -0.968 37.006 38.000 -0.043 0.000 1.078 256 I HN 0.228 nan 8.210 nan 0.000 0.421 257 R N -0.166 120.318 120.500 -0.027 0.000 2.139 257 R HA -0.210 4.131 4.340 0.002 0.000 0.243 257 R C 2.464 178.755 176.300 -0.015 0.000 1.145 257 R CA 1.726 57.814 56.100 -0.019 0.000 0.976 257 R CB -0.426 29.864 30.300 -0.018 0.000 0.866 257 R HN 0.380 nan 8.270 nan 0.000 0.449 258 C N -0.541 118.749 119.300 -0.016 0.000 2.496 258 C HA -0.023 4.437 4.460 0.002 0.000 0.281 258 C C 2.900 177.886 174.990 -0.006 0.000 1.250 258 C CA 0.717 59.729 59.018 -0.010 0.000 1.717 258 C CB -1.074 26.660 27.740 -0.010 0.000 2.082 258 C HN 0.616 nan 8.230 nan 0.000 0.472 259 A N 0.339 123.154 122.820 -0.009 0.000 1.915 259 A HA -0.245 4.076 4.320 0.002 0.000 0.220 259 A C 2.103 179.685 177.584 -0.004 0.000 1.198 259 A CA 2.023 54.057 52.037 -0.006 0.000 0.647 259 A CB -0.868 18.122 19.000 -0.017 0.000 0.825 259 A HN 0.658 nan 8.150 nan 0.000 0.456 260 L N -0.867 120.351 121.223 -0.009 0.000 2.141 260 L HA -0.166 4.174 4.340 0.002 0.000 0.209 260 L C 2.610 179.478 176.870 -0.003 0.000 1.094 260 L CA 1.395 56.231 54.840 -0.007 0.000 0.763 260 L CB -0.344 41.709 42.059 -0.011 0.000 0.908 260 L HN 0.484 nan 8.230 nan 0.000 0.437 261 E N -0.322 119.877 120.200 -0.003 0.000 2.122 261 E HA -0.072 4.279 4.350 0.002 0.000 0.190 261 E C 2.275 178.878 176.600 0.004 0.000 0.977 261 E CA 0.969 57.368 56.400 -0.001 0.000 0.820 261 E CB -0.016 29.682 29.700 -0.003 0.000 0.770 261 E HN 0.449 nan 8.360 nan 0.000 0.462 262 A N 1.250 124.074 122.820 0.006 0.000 1.933 262 A HA -0.095 4.226 4.320 0.002 0.000 0.218 262 A C 2.427 180.021 177.584 0.017 0.000 1.175 262 A CA 1.116 53.160 52.037 0.012 0.000 0.628 262 A CB -0.345 18.663 19.000 0.014 0.000 0.814 262 A HN 0.106 nan 8.150 nan 0.000 0.444 263 V N -1.058 118.865 119.914 0.014 0.000 2.825 263 V HA -0.139 3.982 4.120 0.002 0.000 0.246 263 V C 2.453 178.555 176.094 0.015 0.000 1.068 263 V CA 1.474 63.785 62.300 0.018 0.000 1.088 263 V CB -0.356 31.476 31.823 0.016 0.000 0.733 263 V HN 0.619 nan 8.190 nan 0.000 0.468 264 Q N 0.401 120.207 119.800 0.009 0.000 2.077 264 Q HA -0.123 4.218 4.340 0.002 0.000 0.206 264 Q C 1.109 177.115 176.000 0.009 0.000 0.989 264 Q CA 1.618 57.426 55.803 0.007 0.000 0.853 264 Q CB -0.116 28.625 28.738 0.004 0.000 0.907 264 Q HN 0.629 nan 8.270 nan 0.000 0.418 265 G N -2.299 106.507 108.800 0.010 0.000 2.770 265 G HA2 0.488 4.449 3.960 0.002 0.000 0.298 265 G HA3 0.488 4.449 3.960 0.002 0.000 0.298 265 G C -0.136 174.772 174.900 0.013 0.000 1.534 265 G CA 0.037 45.143 45.100 0.011 0.000 1.046 265 G HN 0.328 nan 8.290 nan 0.000 0.548 266 G N 0.033 108.843 108.800 0.017 0.000 4.077 266 G HA2 0.083 4.044 3.960 0.002 0.000 0.199 266 G HA3 0.083 4.044 3.960 0.002 0.000 0.199 266 G C -0.267 174.649 174.900 0.026 0.000 1.302 266 G CA 0.509 45.621 45.100 0.020 0.000 0.918 266 G HN 1.245 nan 8.290 nan 0.000 0.369 267 V N 2.105 122.036 119.914 0.028 0.000 2.555 267 V HA 0.545 4.666 4.120 0.002 0.000 0.302 267 V C 1.467 177.588 176.094 0.045 0.000 1.038 267 V CA 0.387 62.709 62.300 0.038 0.000 0.887 267 V CB 1.471 33.315 31.823 0.035 0.000 0.991 267 V HN 0.315 nan 8.190 nan 0.000 0.434 268 T N 2.185 116.774 114.554 0.059 0.000 2.788 268 T HA -0.052 4.299 4.350 0.002 0.000 0.268 268 T C 0.643 175.390 174.700 0.078 0.000 1.044 268 T CA 1.769 63.912 62.100 0.070 0.000 1.139 268 T CB -0.073 68.849 68.868 0.089 0.000 0.867 268 T HN 0.948 nan 8.240 nan 0.000 0.454 269 S N -0.755 114.996 115.700 0.084 0.000 2.558 269 S HA 0.700 5.171 4.470 0.002 0.000 0.277 269 S C -1.472 173.181 174.600 0.088 0.000 1.143 269 S CA -0.858 57.396 58.200 0.091 0.000 0.865 269 S CB 1.706 64.986 63.200 0.135 0.000 1.102 269 S HN 0.390 nan 8.310 nan 0.000 0.454 270 A N 1.745 124.612 122.820 0.078 0.000 2.342 270 A HA 0.834 5.155 4.320 0.002 0.000 0.323 270 A C -1.180 176.456 177.584 0.087 0.000 1.125 270 A CA -0.562 51.517 52.037 0.070 0.000 0.785 270 A CB 0.898 19.915 19.000 0.028 0.000 1.221 270 A HN 0.935 nan 8.150 nan 0.000 0.463 271 H N 0.830 119.885 119.070 -0.024 0.000 2.529 271 H HA 0.573 5.130 4.556 0.001 0.000 0.348 271 H C -0.856 174.454 175.328 -0.030 0.000 1.079 271 H CA -0.203 55.828 56.048 -0.029 0.000 1.198 271 H CB 1.353 31.090 29.762 -0.042 0.000 1.521 271 H HN 0.546 nan 8.280 nan 0.000 0.514 272 I N 6.082 126.640 120.570 -0.021 0.000 2.307 272 I HA 0.275 4.446 4.170 0.002 0.000 0.289 272 I C -0.495 175.629 176.117 0.011 0.000 1.021 272 I CA -0.170 61.121 61.300 -0.014 0.000 1.224 272 I CB 0.586 38.553 38.000 -0.055 0.000 1.376 272 I HN 0.387 nan 8.210 nan 0.000 0.470 273 I N 5.083 125.678 120.570 0.042 0.000 2.569 273 I HA 0.206 4.377 4.170 0.002 0.000 0.296 273 I C -0.099 176.028 176.117 0.016 0.000 1.028 273 I CA -0.745 60.587 61.300 0.054 0.000 1.082 273 I CB 2.099 40.149 38.000 0.084 0.000 1.264 273 I HN 0.437 nan 8.210 nan 0.000 0.429 274 D N 4.788 125.194 120.400 0.011 0.000 2.348 274 D HA 0.057 4.698 4.640 0.002 0.000 0.259 274 D C 1.123 177.426 176.300 0.005 0.000 1.296 274 D CA 0.087 54.085 54.000 -0.003 0.000 0.931 274 D CB 1.233 42.031 40.800 -0.004 0.000 1.067 274 D HN 0.742 nan 8.370 nan 0.000 0.503 275 G N 3.700 112.498 108.800 -0.003 0.000 2.882 275 G HA2 -0.151 3.810 3.960 0.002 0.000 0.206 275 G HA3 -0.151 3.810 3.960 0.002 0.000 0.206 275 G C 1.434 176.344 174.900 0.017 0.000 1.155 275 G CA -0.106 45.002 45.100 0.014 0.000 0.800 275 G HN 0.451 nan 8.290 nan 0.000 0.524 276 R N -0.729 119.773 120.500 0.004 0.000 2.246 276 R HA 0.126 4.467 4.340 0.002 0.000 0.199 276 R C 0.426 176.739 176.300 0.021 0.000 0.984 276 R CA -0.140 55.964 56.100 0.007 0.000 1.015 276 R CB 0.294 30.591 30.300 -0.005 0.000 0.930 276 R HN 0.226 nan 8.270 nan 0.000 0.475 277 V N 3.195 123.122 119.914 0.022 0.000 2.614 277 V HA 0.116 4.237 4.120 0.002 0.000 0.291 277 V C -2.056 174.058 176.094 0.033 0.000 1.049 277 V CA -1.644 60.669 62.300 0.023 0.000 1.038 277 V CB 0.993 32.826 31.823 0.016 0.000 0.980 277 V HN -0.008 nan 8.190 nan 0.000 0.481 278 P HA 0.176 nan 4.420 nan 0.000 0.269 278 P C 0.324 177.636 177.300 0.020 0.000 1.209 278 P CA 0.025 63.144 63.100 0.032 0.000 0.776 278 P CB 0.079 31.795 31.700 0.027 0.000 0.876 279 N N 0.506 119.213 118.700 0.013 0.000 2.661 279 N HA -0.310 4.431 4.740 0.002 0.000 0.249 279 N C 1.059 176.540 175.510 -0.048 0.000 1.142 279 N CA 0.525 53.560 53.050 -0.024 0.000 0.727 279 N CB -1.267 37.212 38.487 -0.013 0.000 1.099 279 N HN 0.467 nan 8.380 nan 0.000 0.558 280 A N -0.154 122.661 122.820 -0.008 0.000 1.940 280 A HA -0.252 4.069 4.320 0.002 0.000 0.221 280 A C 2.180 179.719 177.584 -0.075 0.000 1.190 280 A CA 2.293 54.319 52.037 -0.018 0.000 0.647 280 A CB -0.584 18.434 19.000 0.030 0.000 0.821 280 A HN 0.249 nan 8.150 nan 0.000 0.457 281 V N -0.062 119.805 119.914 -0.077 0.000 2.270 281 V HA -0.250 3.871 4.120 0.002 0.000 0.245 281 V C 2.512 178.411 176.094 -0.325 0.000 1.043 281 V CA 1.865 64.068 62.300 -0.162 0.000 1.014 281 V CB -0.960 30.777 31.823 -0.144 0.000 0.645 281 V HN 0.580 nan 8.190 nan 0.000 0.447 282 L N -0.412 120.583 121.223 -0.379 0.000 2.129 282 L HA -0.210 4.131 4.340 0.002 0.000 0.212 282 L C 2.429 178.775 176.870 -0.874 0.000 1.087 282 L CA 1.496 55.903 54.840 -0.722 0.000 0.757 282 L CB -0.582 41.191 42.059 -0.477 0.000 0.896 282 L HN 0.346 nan 8.230 nan 0.000 0.434 283 L N -1.026 119.956 121.223 -0.403 0.000 2.109 283 L HA -0.131 4.210 4.340 0.002 0.000 0.207 283 L C 2.536 179.261 176.870 -0.242 0.000 1.086 283 L CA 0.726 55.427 54.840 -0.231 0.000 0.760 283 L CB -0.532 41.467 42.059 -0.100 0.000 0.910 283 L HN 0.208 nan 8.230 nan 0.000 0.437 284 E N 0.350 120.374 120.200 -0.293 0.000 2.268 284 E HA -0.104 4.247 4.350 0.002 0.000 0.195 284 E C 2.139 178.536 176.600 -0.338 0.000 0.995 284 E CA 1.006 57.202 56.400 -0.340 0.000 0.836 284 E CB 0.047 29.482 29.700 -0.442 0.000 0.763 284 E HN 0.544 nan 8.360 nan 0.000 0.491 285 I N -0.358 119.996 120.570 -0.360 0.000 2.368 285 I HA -0.155 4.016 4.170 0.002 0.000 0.238 285 I C 1.680 177.890 176.117 0.155 0.000 1.076 285 I CA 0.394 61.585 61.300 -0.182 0.000 1.397 285 I CB -0.257 37.553 38.000 -0.317 0.000 1.141 285 I HN -0.054 nan 8.210 nan 0.000 0.430 286 F N 1.374 121.347 119.950 0.037 0.000 2.373 286 F HA -0.088 4.440 4.527 0.001 0.000 0.300 286 F C 1.431 177.148 175.800 -0.139 0.000 1.080 286 F CA 0.571 58.603 58.000 0.054 0.000 1.417 286 F CB -1.666 37.356 39.000 0.036 0.000 1.070 286 F HN 0.182 nan 8.300 nan 0.000 0.546 287 T N -4.194 110.285 114.554 -0.124 0.000 2.865 287 T HA 0.361 4.712 4.350 0.002 0.000 0.294 287 T C -0.398 174.049 174.700 -0.422 0.000 1.119 287 T CA -0.804 61.023 62.100 -0.454 0.000 1.007 287 T CB 2.739 71.495 68.868 -0.187 0.000 1.225 287 T HN -0.107 nan 8.240 nan 0.000 0.515 288 D N 0.914 121.044 120.400 -0.450 0.000 2.772 288 D HA 0.263 4.904 4.640 0.002 0.000 0.272 288 D C 0.122 176.385 176.300 -0.061 0.000 1.314 288 D CA -0.207 53.692 54.000 -0.169 0.000 0.835 288 D CB 0.466 41.213 40.800 -0.088 0.000 1.080 288 D HN 0.543 nan 8.370 nan 0.000 0.482 289 S N -1.244 114.419 115.700 -0.061 0.000 2.672 289 S HA 0.665 5.136 4.470 0.002 0.000 0.276 289 S C 0.433 175.060 174.600 0.045 0.000 1.207 289 S CA -0.419 57.776 58.200 -0.009 0.000 1.002 289 S CB 1.420 64.610 63.200 -0.016 0.000 0.998 289 S HN 0.180 nan 8.310 nan 0.000 0.542 290 G N 1.866 110.690 108.800 0.040 0.000 2.873 290 G HA2 0.532 4.493 3.960 0.002 0.000 0.340 290 G HA3 0.532 4.493 3.960 0.002 0.000 0.340 290 G C -1.097 173.827 174.900 0.040 0.000 1.171 290 G CA -0.355 44.780 45.100 0.057 0.000 1.113 290 G HN 0.657 nan 8.290 nan 0.000 0.471 291 V N 2.678 122.637 119.914 0.074 0.000 2.364 291 V HA 0.801 4.922 4.120 0.002 0.000 0.272 291 V C 0.979 177.099 176.094 0.044 0.000 1.036 291 V CA 1.083 63.411 62.300 0.046 0.000 0.880 291 V CB 0.258 32.108 31.823 0.046 0.000 0.991 291 V HN 1.410 nan 8.190 nan 0.000 0.460 292 G N 4.722 113.516 108.800 -0.009 0.000 2.631 292 G HA2 -0.137 3.824 3.960 0.002 0.000 0.504 292 G HA3 -0.137 3.824 3.960 0.002 0.000 0.504 292 G C -0.289 174.539 174.900 -0.121 0.000 1.306 292 G CA -0.470 44.601 45.100 -0.048 0.000 0.897 292 G HN 0.692 nan 8.290 nan 0.000 0.520 293 T N 0.914 115.382 114.554 -0.143 0.000 2.743 293 T HA 0.502 4.853 4.350 0.002 0.000 0.293 293 T C -0.045 174.486 174.700 -0.282 0.000 0.945 293 T CA 0.039 62.042 62.100 -0.162 0.000 1.030 293 T CB 1.348 70.150 68.868 -0.109 0.000 0.912 293 T HN 1.188 nan 8.240 nan 0.000 0.483 294 L N 5.545 126.597 121.223 -0.285 0.000 2.325 294 L HA 0.660 5.001 4.340 0.002 0.000 0.281 294 L C -1.178 175.603 176.870 -0.148 0.000 1.004 294 L CA -0.741 53.893 54.840 -0.344 0.000 0.823 294 L CB 0.637 42.475 42.059 -0.368 0.000 1.236 294 L HN 0.602 nan 8.230 nan 0.000 0.415 295 I N 5.147 125.656 120.570 -0.100 0.000 2.362 295 I HA 0.602 4.773 4.170 0.002 0.000 0.289 295 I C 0.279 176.391 176.117 -0.007 0.000 0.994 295 I CA 0.144 61.418 61.300 -0.043 0.000 1.158 295 I CB 1.658 39.637 38.000 -0.036 0.000 1.315 295 I HN 0.888 nan 8.210 nan 0.000 0.451 296 S N 3.996 119.699 115.700 0.005 0.000 4.205 296 S HA 0.487 4.958 4.470 0.002 0.000 0.268 296 S C 0.071 174.683 174.600 0.020 0.000 1.082 296 S CA -0.115 58.101 58.200 0.028 0.000 1.431 296 S CB 1.279 64.506 63.200 0.045 0.000 1.370 296 S HN 0.669 nan 8.310 nan 0.000 0.740 297 N N -0.283 118.432 118.700 0.025 0.000 1.863 297 N HA 0.261 5.002 4.740 0.002 0.000 0.226 297 N C 0.119 175.641 175.510 0.020 0.000 1.421 297 N CA 0.565 53.627 53.050 0.019 0.000 0.746 297 N CB 0.919 39.417 38.487 0.018 0.000 1.059 297 N HN 1.050 nan 8.380 nan 0.000 0.518 298 R N 0.000 120.515 120.500 0.026 0.000 2.786 298 R HA 0.000 4.341 4.340 0.002 0.000 0.208 298 R CA 0.000 nan 56.100 nan 0.000 0.921 298 R CB 0.000 nan 30.300 nan 0.000 0.687 298 R HN 0.000 nan 8.270 nan 0.000 0.535