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 2ris_1_A DATA FIRST_RESID 3 DATA SEQUENCE NIFTPIEEAL EAYKNGEFLI VMDDEDRENE GDLIMAAELI TQEKMAFLVR DATA SEQUENCE YSSGYVCVPL SEERANQLEL PPMLAXXXXX XGTAYTITCD FAEGTTTGIS DATA SEQUENCE AHDRALTTRS LANPNSKPQD FIKPGHILPL RAVPGLLKKR RGHTEAAVQL DATA SEQUENCE STLAGLQPAG VICELVRDED GLMMRLDDCI QFGKKHGIKI ININQLVEYI DATA SEQUENCE SK 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.462 175.510 -0.080 0.000 1.280 3 N CA 0.000 53.037 53.050 -0.021 0.000 0.885 3 N CB 0.000 38.477 38.487 -0.017 0.000 1.341 4 I N -0.839 119.647 120.570 -0.140 0.000 3.673 4 I HA 0.372 4.542 4.170 -0.000 0.000 0.281 4 I C -0.556 175.275 176.117 -0.476 0.000 1.182 4 I CA 0.225 61.292 61.300 -0.388 0.000 1.391 4 I CB 0.257 37.867 38.000 -0.650 0.000 1.383 4 I HN -0.201 nan 8.210 nan 0.000 0.456 5 F N 1.355 121.312 119.950 0.012 0.000 2.404 5 F HA 0.327 4.853 4.527 -0.000 0.000 0.339 5 F C 0.642 176.443 175.800 0.002 0.000 1.105 5 F CA -0.640 57.365 58.000 0.008 0.000 1.087 5 F CB 1.022 40.024 39.000 0.004 0.000 1.143 5 F HN -0.265 nan 8.300 nan 0.000 0.491 6 T N 4.913 119.569 114.554 0.169 0.000 2.884 6 T HA 0.219 4.569 4.350 -0.000 0.000 0.298 6 T C -2.373 172.368 174.700 0.068 0.000 0.998 6 T CA -1.074 61.078 62.100 0.087 0.000 1.124 6 T CB 0.578 69.483 68.868 0.062 0.000 0.931 6 T HN 0.196 nan 8.240 nan 0.000 0.531 7 P HA 0.169 nan 4.420 nan 0.000 0.266 7 P C 0.826 178.084 177.300 -0.071 0.000 1.195 7 P CA -0.122 62.976 63.100 -0.002 0.000 0.768 7 P CB 0.418 32.120 31.700 0.003 0.000 0.838 8 I N 1.548 122.024 120.570 -0.157 0.000 2.208 8 I HA -0.284 3.886 4.170 -0.000 0.000 0.245 8 I C 2.042 177.952 176.117 -0.344 0.000 1.097 8 I CA 1.764 62.876 61.300 -0.315 0.000 1.363 8 I CB -0.476 37.178 38.000 -0.576 0.000 1.051 8 I HN 0.493 nan 8.210 nan 0.000 0.413 9 E N 0.314 120.323 120.200 -0.319 0.000 2.110 9 E HA -0.206 4.144 4.350 -0.000 0.000 0.193 9 E C 2.100 178.641 176.600 -0.097 0.000 0.988 9 E CA 0.939 57.220 56.400 -0.199 0.000 0.804 9 E CB -0.023 29.625 29.700 -0.086 0.000 0.745 9 E HN 0.454 nan 8.360 nan 0.000 0.458 10 E N 0.573 120.733 120.200 -0.066 0.000 2.072 10 E HA -0.143 4.207 4.350 -0.000 0.000 0.191 10 E C 2.076 178.665 176.600 -0.020 0.000 0.985 10 E CA 0.939 57.322 56.400 -0.028 0.000 0.801 10 E CB -0.258 29.436 29.700 -0.010 0.000 0.750 10 E HN 0.229 nan 8.360 nan 0.000 0.452 11 A N 1.510 124.309 122.820 -0.035 0.000 1.902 11 A HA -0.133 4.187 4.320 -0.000 0.000 0.217 11 A C 2.406 179.992 177.584 0.004 0.000 1.181 11 A CA 1.088 53.121 52.037 -0.007 0.000 0.623 11 A CB -0.755 18.229 19.000 -0.027 0.000 0.818 11 A HN 0.170 nan 8.150 nan 0.000 0.443 12 L N -0.661 120.526 121.223 -0.061 0.000 2.083 12 L HA -0.177 4.163 4.340 -0.000 0.000 0.209 12 L C 2.638 179.531 176.870 0.038 0.000 1.083 12 L CA 1.206 56.022 54.840 -0.041 0.000 0.752 12 L CB -0.546 41.449 42.059 -0.106 0.000 0.899 12 L HN 0.328 nan 8.230 nan 0.000 0.433 13 E N 0.282 120.491 120.200 0.014 0.000 2.077 13 E HA -0.186 4.164 4.350 -0.000 0.000 0.193 13 E C 2.317 178.939 176.600 0.036 0.000 0.989 13 E CA 1.372 57.785 56.400 0.023 0.000 0.800 13 E CB -0.228 29.476 29.700 0.007 0.000 0.746 13 E HN 0.457 nan 8.360 nan 0.000 0.452 14 A N 0.518 123.364 122.820 0.044 0.000 1.883 14 A HA -0.229 4.091 4.320 -0.000 0.000 0.217 14 A C 2.196 179.813 177.584 0.055 0.000 1.186 14 A CA 1.616 53.678 52.037 0.042 0.000 0.624 14 A CB -0.996 18.036 19.000 0.054 0.000 0.822 14 A HN 0.348 nan 8.150 nan 0.000 0.444 15 Y N 0.315 120.592 120.300 -0.038 0.000 2.145 15 Y HA -0.217 4.333 4.550 -0.000 0.000 0.286 15 Y C 2.442 178.307 175.900 -0.058 0.000 1.145 15 Y CA 2.358 60.429 58.100 -0.048 0.000 1.148 15 Y CB -0.151 38.287 38.460 -0.037 0.000 0.981 15 Y HN 0.282 nan 8.280 nan 0.000 0.507 16 K N 0.158 120.651 120.400 0.154 0.000 2.152 16 K HA -0.240 4.080 4.320 -0.000 0.000 0.206 16 K C 1.595 178.177 176.600 -0.029 0.000 1.048 16 K CA 1.493 57.817 56.287 0.063 0.000 0.933 16 K CB -0.327 32.207 32.500 0.057 0.000 0.721 16 K HN 0.367 nan 8.250 nan 0.000 0.447 17 N N -0.511 118.164 118.700 -0.041 0.000 2.370 17 N HA -0.034 4.706 4.740 -0.000 0.000 0.198 17 N C 0.164 175.602 175.510 -0.119 0.000 1.156 17 N CA 0.716 53.727 53.050 -0.065 0.000 0.839 17 N CB 0.516 38.978 38.487 -0.042 0.000 0.989 17 N HN 0.409 nan 8.380 nan 0.000 0.468 18 G N 1.139 109.824 108.800 -0.191 0.000 2.136 18 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.242 18 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.242 18 G C -0.279 174.423 174.900 -0.330 0.000 0.989 18 G CA -0.030 44.900 45.100 -0.283 0.000 0.682 18 G HN 0.477 nan 8.290 nan 0.000 0.522 19 E N -0.766 119.286 120.200 -0.247 0.000 2.349 19 E HA 0.536 4.886 4.350 -0.000 0.000 0.265 19 E C 0.188 176.647 176.600 -0.235 0.000 1.064 19 E CA -0.718 55.569 56.400 -0.188 0.000 0.886 19 E CB 0.676 30.350 29.700 -0.044 0.000 1.036 19 E HN 0.231 nan 8.360 nan 0.000 0.413 20 F N 1.147 121.067 119.950 -0.051 0.000 2.444 20 F HA 0.172 4.698 4.527 -0.000 0.000 0.331 20 F C 0.461 176.318 175.800 0.095 0.000 1.167 20 F CA -0.160 57.857 58.000 0.029 0.000 1.262 20 F CB 0.428 39.482 39.000 0.090 0.000 1.196 20 F HN 0.109 nan 8.300 nan 0.000 0.583 21 L N 3.056 124.507 121.223 0.380 0.000 2.342 21 L HA 0.502 4.842 4.340 -0.000 0.000 0.271 21 L C -0.651 176.369 176.870 0.250 0.000 1.008 21 L CA -0.859 54.149 54.840 0.279 0.000 0.818 21 L CB 2.019 44.221 42.059 0.239 0.000 1.296 21 L HN 0.422 nan 8.230 nan 0.000 0.427 22 I N 2.575 123.262 120.570 0.194 0.000 2.325 22 I HA 0.274 4.444 4.170 -0.000 0.000 0.291 22 I C -0.554 175.635 176.117 0.120 0.000 1.019 22 I CA -0.470 60.917 61.300 0.146 0.000 1.302 22 I CB 1.472 39.559 38.000 0.145 0.000 1.401 22 I HN 0.176 nan 8.210 nan 0.000 0.485 23 V N 7.293 127.248 119.914 0.068 0.000 2.444 23 V HA 0.459 4.579 4.120 -0.000 0.000 0.294 23 V C 0.142 176.211 176.094 -0.042 0.000 1.022 23 V CA -0.659 61.632 62.300 -0.015 0.000 0.850 23 V CB 1.535 33.287 31.823 -0.119 0.000 0.992 23 V HN 0.589 nan 8.190 nan 0.000 0.426 24 M N 1.839 121.445 119.600 0.009 0.000 2.654 24 M HA 0.536 5.016 4.480 -0.000 0.000 0.310 24 M C 0.724 177.014 176.300 -0.016 0.000 1.211 24 M CA -0.746 54.588 55.300 0.057 0.000 0.947 24 M CB 1.154 33.850 32.600 0.160 0.000 1.647 24 M HN 0.416 nan 8.290 nan 0.000 0.481 25 D N 1.048 121.495 120.400 0.079 0.000 2.097 25 D HA -0.083 4.557 4.640 -0.000 0.000 0.197 25 D C 0.302 176.583 176.300 -0.032 0.000 0.984 25 D CA 1.778 55.815 54.000 0.063 0.000 0.826 25 D CB 0.263 41.130 40.800 0.111 0.000 0.973 25 D HN 0.753 nan 8.370 nan 0.000 0.460 26 D N -1.913 118.459 120.400 -0.046 0.000 3.236 26 D HA 0.102 4.742 4.640 -0.000 0.000 0.325 26 D C 0.237 176.456 176.300 -0.135 0.000 1.352 26 D CA -0.522 53.405 54.000 -0.122 0.000 0.979 26 D CB 0.110 40.870 40.800 -0.066 0.000 1.410 26 D HN -0.190 nan 8.370 nan 0.000 0.588 27 E N -0.655 119.480 120.200 -0.108 0.000 2.502 27 E HA 0.046 4.396 4.350 -0.000 0.000 0.194 27 E C -0.505 176.191 176.600 0.158 0.000 1.062 27 E CA 0.089 56.517 56.400 0.047 0.000 0.867 27 E CB -0.071 29.669 29.700 0.067 0.000 0.888 27 E HN 0.343 nan 8.360 nan 0.000 0.510 28 D N 0.705 121.159 120.400 0.089 0.000 2.455 28 D HA -0.029 4.611 4.640 -0.000 0.000 0.241 28 D C 1.064 177.425 176.300 0.101 0.000 1.138 28 D CA 0.170 54.218 54.000 0.081 0.000 0.877 28 D CB 0.732 41.563 40.800 0.052 0.000 1.187 28 D HN -0.097 nan 8.370 nan 0.000 0.451 29 R N 2.404 122.952 120.500 0.081 0.000 2.193 29 R HA -0.107 4.233 4.340 -0.000 0.000 0.229 29 R C 1.026 177.360 176.300 0.057 0.000 1.110 29 R CA 0.931 57.072 56.100 0.069 0.000 0.988 29 R CB 0.011 30.340 30.300 0.048 0.000 0.871 29 R HN 0.644 nan 8.270 nan 0.000 0.458 30 E N 0.456 120.686 120.200 0.050 0.000 2.478 30 E HA 0.025 4.375 4.350 -0.000 0.000 0.194 30 E C -0.104 176.522 176.600 0.044 0.000 1.045 30 E CA -0.204 56.220 56.400 0.039 0.000 0.868 30 E CB 0.111 29.829 29.700 0.029 0.000 0.885 30 E HN 0.248 nan 8.360 nan 0.000 0.505 31 N N 2.385 121.122 118.700 0.062 0.000 2.441 31 N HA 0.007 4.747 4.740 -0.000 0.000 0.251 31 N C -0.196 175.355 175.510 0.070 0.000 1.242 31 N CA 0.631 53.724 53.050 0.072 0.000 0.898 31 N CB 0.579 39.126 38.487 0.099 0.000 1.100 31 N HN 0.127 nan 8.380 nan 0.000 0.443 32 E N -0.316 119.924 120.200 0.066 0.000 2.231 32 E HA 0.520 4.870 4.350 -0.000 0.000 0.277 32 E C 0.196 176.854 176.600 0.095 0.000 0.999 32 E CA -0.879 55.555 56.400 0.056 0.000 0.827 32 E CB 1.203 30.920 29.700 0.028 0.000 1.101 32 E HN 0.536 nan 8.360 nan 0.000 0.393 33 G N 1.944 110.781 108.800 0.063 0.000 2.371 33 G HA2 0.331 4.291 3.960 -0.000 0.000 0.326 33 G HA3 0.331 4.291 3.960 -0.000 0.000 0.326 33 G C -0.867 174.066 174.900 0.055 0.000 1.127 33 G CA -0.473 44.671 45.100 0.073 0.000 0.885 33 G HN 0.354 nan 8.290 nan 0.000 0.477 34 D N 0.619 121.080 120.400 0.101 0.000 2.248 34 D HA 0.358 4.998 4.640 -0.000 0.000 0.246 34 D C 0.083 176.422 176.300 0.066 0.000 1.027 34 D CA -0.258 53.801 54.000 0.098 0.000 0.853 34 D CB 2.360 43.296 40.800 0.228 0.000 1.243 34 D HN 0.132 nan 8.370 nan 0.000 0.462 35 L N 2.203 123.446 121.223 0.033 0.000 2.331 35 L HA 0.423 4.763 4.340 -0.000 0.000 0.278 35 L C -0.052 176.962 176.870 0.241 0.000 1.106 35 L CA -0.202 54.685 54.840 0.079 0.000 0.824 35 L CB 0.465 42.426 42.059 -0.163 0.000 1.142 35 L HN 0.173 nan 8.230 nan 0.000 0.443 36 I N 4.835 125.618 120.570 0.357 0.000 2.582 36 I HA 0.498 4.668 4.170 -0.000 0.000 0.292 36 I C -0.239 176.116 176.117 0.398 0.000 1.066 36 I CA -0.558 60.958 61.300 0.360 0.000 1.053 36 I CB 2.051 40.212 38.000 0.269 0.000 1.241 36 I HN 0.666 nan 8.210 nan 0.000 0.421 37 M N 3.893 123.600 119.600 0.179 0.000 2.716 37 M HA 0.855 5.335 4.480 -0.000 0.000 0.278 37 M C -1.102 174.972 176.300 -0.377 0.000 1.281 37 M CA -0.790 54.318 55.300 -0.320 0.000 0.814 37 M CB 2.060 34.230 32.600 -0.716 0.000 1.719 37 M HN 0.463 nan 8.290 nan 0.000 0.457 38 A N 1.072 123.415 122.820 -0.795 0.000 2.492 38 A HA 0.567 4.887 4.320 -0.000 0.000 0.254 38 A C 1.154 178.620 177.584 -0.196 0.000 1.091 38 A CA 0.203 52.013 52.037 -0.379 0.000 0.768 38 A CB -0.072 18.689 19.000 -0.398 0.000 1.028 38 A HN 1.172 nan 8.150 nan 0.000 0.498 39 A N 2.188 124.967 122.820 -0.068 0.000 1.908 39 A HA -0.192 4.128 4.320 -0.000 0.000 0.218 39 A C 1.850 179.387 177.584 -0.078 0.000 1.181 39 A CA 1.784 53.790 52.037 -0.052 0.000 0.627 39 A CB -0.556 18.437 19.000 -0.011 0.000 0.818 39 A HN 0.983 nan 8.150 nan 0.000 0.445 40 E N -0.207 119.946 120.200 -0.078 0.000 2.409 40 E HA -0.043 4.307 4.350 -0.000 0.000 0.198 40 E C 1.307 177.842 176.600 -0.108 0.000 1.024 40 E CA 0.917 57.268 56.400 -0.082 0.000 0.861 40 E CB -0.262 29.403 29.700 -0.059 0.000 0.788 40 E HN 0.630 nan 8.360 nan 0.000 0.521 41 L N 0.749 121.884 121.223 -0.146 0.000 2.664 41 L HA 0.283 4.623 4.340 -0.000 0.000 0.233 41 L C 1.076 177.836 176.870 -0.183 0.000 1.113 41 L CA -0.462 54.276 54.840 -0.170 0.000 0.896 41 L CB 0.516 42.444 42.059 -0.219 0.000 1.163 41 L HN 0.229 nan 8.230 nan 0.000 0.497 42 I N 2.670 123.139 120.570 -0.169 0.000 2.505 42 I HA 0.044 4.214 4.170 -0.000 0.000 0.287 42 I C 0.542 176.603 176.117 -0.093 0.000 1.104 42 I CA 0.550 61.763 61.300 -0.145 0.000 1.387 42 I CB 0.959 38.899 38.000 -0.100 0.000 1.404 42 I HN 0.173 nan 8.210 nan 0.000 0.528 43 T N 4.108 118.617 114.554 -0.075 0.000 2.881 43 T HA 0.134 4.484 4.350 -0.000 0.000 0.278 43 T C 0.930 175.630 174.700 -0.001 0.000 0.982 43 T CA -0.461 61.613 62.100 -0.043 0.000 0.989 43 T CB 1.475 70.323 68.868 -0.033 0.000 1.058 43 T HN 0.624 nan 8.240 nan 0.000 0.529 44 Q N 0.420 120.226 119.800 0.010 0.000 2.096 44 Q HA -0.246 4.094 4.340 -0.000 0.000 0.208 44 Q C 1.817 177.869 176.000 0.086 0.000 0.993 44 Q CA 2.362 58.198 55.803 0.055 0.000 0.862 44 Q CB -0.430 28.365 28.738 0.095 0.000 0.915 44 Q HN 0.835 nan 8.270 nan 0.000 0.416 45 E N 0.301 120.549 120.200 0.081 0.000 2.072 45 E HA -0.118 4.231 4.350 -0.000 0.000 0.191 45 E C 2.067 178.771 176.600 0.173 0.000 0.985 45 E CA 1.328 57.794 56.400 0.111 0.000 0.801 45 E CB -0.051 29.697 29.700 0.080 0.000 0.750 45 E HN 0.319 nan 8.360 nan 0.000 0.452 46 K N -0.330 120.156 120.400 0.143 0.000 2.148 46 K HA -0.064 4.256 4.320 -0.000 0.000 0.204 46 K C 2.011 178.845 176.600 0.389 0.000 1.050 46 K CA 1.127 57.564 56.287 0.249 0.000 0.942 46 K CB -0.084 32.434 32.500 0.031 0.000 0.724 46 K HN 0.064 nan 8.250 nan 0.000 0.446 47 M N 1.035 120.774 119.600 0.231 0.000 2.132 47 M HA -0.046 4.434 4.480 -0.000 0.000 0.263 47 M C 1.981 178.396 176.300 0.191 0.000 1.065 47 M CA 1.470 56.895 55.300 0.209 0.000 1.122 47 M CB -0.341 32.329 32.600 0.116 0.000 1.365 47 M HN 0.111 nan 8.290 nan 0.000 0.411 48 A N -0.484 122.438 122.820 0.171 0.000 1.908 48 A HA -0.209 4.111 4.320 -0.000 0.000 0.218 48 A C 2.187 179.854 177.584 0.138 0.000 1.181 48 A CA 1.972 54.086 52.037 0.127 0.000 0.627 48 A CB -1.419 17.650 19.000 0.116 0.000 0.818 48 A HN 0.642 nan 8.150 nan 0.000 0.445 49 F N -0.015 119.996 119.950 0.102 0.000 2.102 49 F HA -0.142 4.385 4.527 -0.000 0.000 0.298 49 F C 1.915 177.768 175.800 0.089 0.000 1.105 49 F CA 1.800 59.878 58.000 0.131 0.000 1.239 49 F CB -0.283 38.848 39.000 0.219 0.000 0.991 49 F HN 0.214 nan 8.300 nan 0.000 0.474 50 L N 0.192 121.588 121.223 0.287 0.000 1.990 50 L HA -0.199 4.141 4.340 -0.000 0.000 0.213 50 L C 2.237 179.091 176.870 -0.027 0.000 1.072 50 L CA 1.840 56.725 54.840 0.075 0.000 0.755 50 L CB -1.080 41.123 42.059 0.239 0.000 0.889 50 L HN 0.102 nan 8.230 nan 0.000 0.432 51 V N -0.213 119.703 119.914 0.003 0.000 2.343 51 V HA -0.266 3.854 4.120 -0.000 0.000 0.247 51 V C 2.765 178.774 176.094 -0.142 0.000 1.051 51 V CA 1.820 64.098 62.300 -0.036 0.000 1.036 51 V CB -0.765 31.058 31.823 -0.001 0.000 0.654 51 V HN 0.542 nan 8.190 nan 0.000 0.451 52 R N 0.181 120.525 120.500 -0.261 0.000 2.105 52 R HA -0.183 4.157 4.340 -0.000 0.000 0.239 52 R C 1.663 177.594 176.300 -0.615 0.000 1.135 52 R CA 2.010 57.809 56.100 -0.502 0.000 0.967 52 R CB -0.575 29.268 30.300 -0.760 0.000 0.861 52 R HN 0.619 nan 8.270 nan 0.000 0.442 53 Y N -0.329 119.795 120.300 -0.292 0.000 2.555 53 Y HA 0.328 4.878 4.550 0.000 0.000 0.259 53 Y C 0.476 176.204 175.900 -0.285 0.000 1.179 53 Y CA -0.098 57.816 58.100 -0.310 0.000 1.230 53 Y CB 0.543 38.728 38.460 -0.457 0.000 1.146 53 Y HN 0.134 nan 8.280 nan 0.000 0.526 54 S N -1.607 114.031 115.700 -0.103 0.000 2.810 54 S HA 0.233 4.703 4.470 -0.000 0.000 0.315 54 S C 1.220 175.799 174.600 -0.035 0.000 1.138 54 S CA -0.101 58.054 58.200 -0.075 0.000 0.889 54 S CB 1.106 64.274 63.200 -0.055 0.000 1.236 54 S HN 0.117 nan 8.310 nan 0.000 0.548 55 S N -0.279 115.420 115.700 -0.002 0.000 2.442 55 S HA 0.182 4.652 4.470 -0.000 0.000 0.236 55 S C 1.765 176.403 174.600 0.062 0.000 1.007 55 S CA 1.286 59.501 58.200 0.026 0.000 0.965 55 S CB -1.419 61.809 63.200 0.047 0.000 0.773 55 S HN 2.464 nan 8.310 nan 0.000 0.504 56 G N -0.224 108.618 108.800 0.069 0.000 2.212 56 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.266 56 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.266 56 G C -0.032 174.963 174.900 0.159 0.000 0.978 56 G CA 0.393 45.546 45.100 0.087 0.000 0.632 56 G HN 0.656 nan 8.290 nan 0.000 0.537 57 Y N 2.080 122.400 120.300 0.034 0.000 2.570 57 Y HA 0.492 5.042 4.550 0.000 0.000 0.336 57 Y C 0.760 176.706 175.900 0.078 0.000 1.284 57 Y CA -0.664 57.467 58.100 0.052 0.000 1.761 57 Y CB 0.069 38.558 38.460 0.048 0.000 1.724 57 Y HN 0.106 nan 8.280 nan 0.000 0.455 58 V N 4.132 124.056 119.914 0.015 0.000 2.455 58 V HA 0.098 4.218 4.120 -0.000 0.000 0.273 58 V C 0.230 176.315 176.094 -0.015 0.000 1.045 58 V CA -0.417 61.903 62.300 0.035 0.000 0.976 58 V CB 0.006 31.864 31.823 0.059 0.000 0.993 58 V HN 0.683 nan 8.190 nan 0.000 0.475 59 C N 4.565 123.885 119.300 0.033 0.000 2.529 59 C HA 0.706 5.166 4.460 -0.000 0.000 0.329 59 C C 0.201 175.215 174.990 0.041 0.000 1.194 59 C CA -0.690 58.345 59.018 0.028 0.000 1.779 59 C CB 1.692 29.466 27.740 0.056 0.000 2.322 59 C HN 0.607 nan 8.230 nan 0.000 0.500 60 V N 3.656 123.583 119.914 0.023 0.000 2.327 60 V HA 0.258 4.378 4.120 -0.000 0.000 0.272 60 V C -2.418 173.681 176.094 0.007 0.000 1.019 60 V CA -1.221 61.092 62.300 0.022 0.000 0.814 60 V CB 0.954 32.783 31.823 0.011 0.000 1.040 60 V HN 0.742 nan 8.190 nan 0.000 0.440 61 P HA 0.197 nan 4.420 nan 0.000 0.263 61 P C -0.662 176.641 177.300 0.005 0.000 1.195 61 P CA 0.608 63.712 63.100 0.007 0.000 0.762 61 P CB 0.504 32.220 31.700 0.027 0.000 0.799 62 L N 1.471 122.688 121.223 -0.010 0.000 2.350 62 L HA 0.468 4.808 4.340 -0.000 0.000 0.260 62 L C 0.461 177.324 176.870 -0.012 0.000 1.015 62 L CA -1.057 53.776 54.840 -0.012 0.000 0.821 62 L CB 2.056 44.098 42.059 -0.028 0.000 1.370 62 L HN 0.254 nan 8.230 nan 0.000 0.416 63 S N -0.817 114.878 115.700 -0.008 0.000 2.573 63 S HA 0.083 4.553 4.470 -0.000 0.000 0.277 63 S C 0.747 175.340 174.600 -0.012 0.000 1.346 63 S CA -0.408 57.787 58.200 -0.008 0.000 1.034 63 S CB 0.934 64.132 63.200 -0.003 0.000 0.879 63 S HN 0.736 nan 8.310 nan 0.000 0.528 64 E N 0.967 121.159 120.200 -0.012 0.000 2.130 64 E HA -0.249 4.101 4.350 -0.000 0.000 0.196 64 E C 1.913 178.508 176.600 -0.009 0.000 0.998 64 E CA 1.637 58.030 56.400 -0.012 0.000 0.806 64 E CB -0.147 29.547 29.700 -0.010 0.000 0.738 64 E HN 0.899 nan 8.360 nan 0.000 0.459 65 E N 0.502 120.698 120.200 -0.006 0.000 2.058 65 E HA -0.251 4.099 4.350 -0.000 0.000 0.194 65 E C 2.166 178.765 176.600 -0.003 0.000 0.997 65 E CA 1.090 57.489 56.400 -0.002 0.000 0.801 65 E CB 0.088 29.788 29.700 0.000 0.000 0.746 65 E HN -0.069 nan 8.360 nan 0.000 0.450 66 R N 0.495 120.992 120.500 -0.005 0.000 2.066 66 R HA -0.047 4.293 4.340 -0.000 0.000 0.232 66 R C 1.988 178.275 176.300 -0.021 0.000 1.131 66 R CA 1.704 57.800 56.100 -0.007 0.000 0.955 66 R CB -0.771 29.524 30.300 -0.007 0.000 0.851 66 R HN 0.194 nan 8.270 nan 0.000 0.432 67 A N 0.790 123.592 122.820 -0.030 0.000 1.908 67 A HA -0.196 4.124 4.320 -0.000 0.000 0.218 67 A C 1.858 179.423 177.584 -0.032 0.000 1.181 67 A CA 1.869 53.879 52.037 -0.045 0.000 0.627 67 A CB -0.738 18.238 19.000 -0.040 0.000 0.818 67 A HN 0.451 nan 8.150 nan 0.000 0.445 68 N N -0.360 118.330 118.700 -0.017 0.000 2.069 68 N HA -0.211 4.529 4.740 -0.000 0.000 0.191 68 N C 1.887 177.397 175.510 -0.000 0.000 1.031 68 N CA 1.693 54.738 53.050 -0.007 0.000 0.852 68 N CB -0.567 37.919 38.487 -0.002 0.000 1.018 68 N HN 0.778 nan 8.380 nan 0.000 0.423 69 Q N 0.387 120.190 119.800 0.003 0.000 2.135 69 Q HA -0.045 4.295 4.340 -0.000 0.000 0.204 69 Q C 1.415 177.430 176.000 0.025 0.000 0.981 69 Q CA 1.035 56.848 55.803 0.017 0.000 0.856 69 Q CB -0.026 28.725 28.738 0.022 0.000 0.902 69 Q HN 0.362 nan 8.270 nan 0.000 0.425 70 L N 0.562 121.787 121.223 0.003 0.000 2.591 70 L HA 0.097 4.437 4.340 -0.000 0.000 0.228 70 L C -0.231 176.632 176.870 -0.012 0.000 1.133 70 L CA 0.138 54.975 54.840 -0.004 0.000 0.880 70 L CB -0.058 41.936 42.059 -0.108 0.000 1.033 70 L HN 0.252 nan 8.230 nan 0.000 0.450 71 E N 0.749 120.946 120.200 -0.005 0.000 2.252 71 E HA -0.214 4.136 4.350 -0.000 0.000 0.218 71 E C -0.411 176.176 176.600 -0.022 0.000 1.253 71 E CA 0.161 56.561 56.400 -0.001 0.000 0.705 71 E CB -1.444 28.269 29.700 0.022 0.000 1.172 71 E HN 0.428 nan 8.360 nan 0.000 0.369 72 L N 0.993 122.190 121.223 -0.043 0.000 2.426 72 L HA 0.358 4.698 4.340 -0.000 0.000 0.255 72 L C -1.899 174.955 176.870 -0.026 0.000 1.080 72 L CA -1.824 52.984 54.840 -0.053 0.000 0.960 72 L CB 0.305 42.304 42.059 -0.100 0.000 1.326 72 L HN -0.050 nan 8.230 nan 0.000 0.441 73 P HA 0.272 nan 4.420 nan 0.000 0.274 73 P C -2.608 174.696 177.300 0.008 0.000 1.237 73 P CA -1.865 61.234 63.100 -0.001 0.000 0.793 73 P CB -0.043 31.659 31.700 0.003 0.000 0.977 74 P HA 0.047 nan 4.420 nan 0.000 0.265 74 P C 1.356 178.678 177.300 0.037 0.000 1.187 74 P CA 0.327 63.446 63.100 0.031 0.000 0.766 74 P CB 0.164 31.881 31.700 0.027 0.000 0.820 75 M N 3.187 122.824 119.600 0.061 0.000 2.159 75 M HA -0.106 4.373 4.480 -0.000 0.000 0.263 75 M C 0.588 176.907 176.300 0.032 0.000 1.063 75 M CA 1.763 57.090 55.300 0.045 0.000 1.110 75 M CB -0.061 32.574 32.600 0.058 0.000 1.374 75 M HN 0.262 nan 8.290 nan 0.000 0.411 76 L N -0.483 120.765 121.223 0.042 0.000 2.299 76 L HA 0.755 5.095 4.340 -0.000 0.000 0.268 76 L C -0.739 176.146 176.870 0.026 0.000 1.012 76 L CA -0.616 54.242 54.840 0.030 0.000 0.816 76 L CB 1.912 43.992 42.059 0.034 0.000 1.355 76 L HN 0.125 nan 8.230 nan 0.000 0.457 85 T N 1.404 115.908 114.554 -0.085 0.000 2.817 85 T HA 0.447 4.797 4.350 -0.000 0.000 0.295 85 T C 0.913 175.429 174.700 -0.307 0.000 0.958 85 T CA 0.820 62.767 62.100 -0.256 0.000 1.157 85 T CB 1.262 69.869 68.868 -0.434 0.000 0.898 85 T HN 1.248 nan 8.240 nan 0.000 0.536 86 A N 4.731 127.391 122.820 -0.267 0.000 3.015 86 A HA 0.402 4.722 4.320 -0.000 0.000 0.293 86 A C -0.242 177.256 177.584 -0.144 0.000 1.572 86 A CA -0.606 51.347 52.037 -0.139 0.000 1.274 86 A CB -0.724 18.230 19.000 -0.077 0.000 1.156 86 A HN 0.835 nan 8.150 nan 0.000 0.562 87 Y N 1.088 121.394 120.300 0.010 0.000 2.411 87 Y HA 0.291 4.840 4.550 -0.000 0.000 0.333 87 Y C 1.673 177.567 175.900 -0.011 0.000 1.186 87 Y CA 0.841 58.942 58.100 0.001 0.000 1.381 87 Y CB 0.840 39.309 38.460 0.016 0.000 1.273 87 Y HN 0.613 nan 8.280 nan 0.000 0.546 88 T N 0.933 115.569 114.554 0.137 0.000 2.897 88 T HA 0.428 4.778 4.350 -0.000 0.000 0.278 88 T C -0.045 174.686 174.700 0.052 0.000 0.981 88 T CA -1.035 61.102 62.100 0.062 0.000 0.973 88 T CB 1.054 69.926 68.868 0.007 0.000 1.092 88 T HN 0.642 nan 8.240 nan 0.000 0.543 89 I N 2.554 123.134 120.570 0.017 0.000 2.880 89 I HA 0.118 4.288 4.170 -0.000 0.000 0.296 89 I C 1.084 177.192 176.117 -0.014 0.000 1.220 89 I CA -0.070 61.229 61.300 -0.002 0.000 1.435 89 I CB 0.618 38.615 38.000 -0.006 0.000 1.339 89 I HN 1.041 nan 8.210 nan 0.000 0.583 90 T N 4.890 119.427 114.554 -0.028 0.000 2.828 90 T HA 0.485 4.835 4.350 -0.000 0.000 0.290 90 T C -0.125 174.566 174.700 -0.015 0.000 1.019 90 T CA -0.315 61.762 62.100 -0.038 0.000 1.031 90 T CB 1.082 69.903 68.868 -0.078 0.000 1.001 90 T HN 0.902 nan 8.240 nan 0.000 0.531 91 C N -0.148 119.162 119.300 0.015 0.000 3.285 91 C HA 0.804 5.264 4.460 -0.000 0.000 0.325 91 C C -1.890 173.213 174.990 0.188 0.000 1.304 91 C CA -1.004 58.069 59.018 0.092 0.000 1.319 91 C CB 1.293 29.067 27.740 0.058 0.000 1.640 91 C HN 0.915 nan 8.230 nan 0.000 0.477 92 D N 0.631 121.192 120.400 0.268 0.000 2.619 92 D HA 0.446 5.086 4.640 -0.000 0.000 0.241 92 D C -1.084 175.442 176.300 0.378 0.000 1.087 92 D CA -0.095 54.091 54.000 0.311 0.000 0.851 92 D CB 1.880 42.828 40.800 0.248 0.000 1.474 92 D HN 0.619 nan 8.370 nan 0.000 0.478 93 F N 1.806 121.865 119.950 0.182 0.000 2.504 93 F HA 0.317 4.847 4.527 0.006 0.000 0.369 93 F C 1.217 176.964 175.800 -0.087 0.000 1.082 93 F CA -0.308 57.618 58.000 -0.124 0.000 1.216 93 F CB 1.004 39.903 39.000 -0.169 0.000 1.108 93 F HN 0.471 nan 8.300 nan 0.000 0.554 94 A N 4.186 126.623 122.820 -0.638 0.000 1.855 94 A HA -0.123 4.197 4.320 -0.000 0.000 0.215 94 A C 0.995 178.382 177.584 -0.328 0.000 1.191 94 A CA 0.843 52.652 52.037 -0.380 0.000 0.613 94 A CB -0.728 18.059 19.000 -0.356 0.000 0.829 94 A HN 0.766 nan 8.150 nan 0.000 0.442 95 E N -0.774 119.088 120.200 -0.565 0.000 2.217 95 E HA 0.387 4.737 4.350 -0.000 0.000 0.279 95 E C 0.767 177.397 176.600 0.050 0.000 1.068 95 E CA 0.438 56.705 56.400 -0.221 0.000 0.882 95 E CB -0.102 29.469 29.700 -0.215 0.000 1.039 95 E HN 0.726 nan 8.360 nan 0.000 0.418 96 G N 3.246 112.090 108.800 0.074 0.000 2.176 96 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.232 96 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.232 96 G C 0.253 175.282 174.900 0.215 0.000 0.986 96 G CA 0.220 45.418 45.100 0.164 0.000 0.643 96 G HN 0.735 nan 8.290 nan 0.000 0.522 97 T N -1.933 112.708 114.554 0.145 0.000 2.945 97 T HA 0.769 5.119 4.350 -0.000 0.000 0.286 97 T C 1.036 175.775 174.700 0.064 0.000 1.025 97 T CA 0.875 63.058 62.100 0.137 0.000 1.039 97 T CB 2.285 71.233 68.868 0.133 0.000 1.068 97 T HN 0.854 nan 8.240 nan 0.000 0.497 98 T N -1.805 112.777 114.554 0.045 0.000 3.478 98 T HA 0.118 4.468 4.350 -0.000 0.000 0.223 98 T C 2.067 176.764 174.700 -0.005 0.000 0.958 98 T CA 0.753 62.860 62.100 0.011 0.000 1.324 98 T CB -0.938 67.925 68.868 -0.007 0.000 1.262 98 T HN 0.744 nan 8.240 nan 0.000 0.379 99 T N -0.945 113.587 114.554 -0.037 0.000 3.023 99 T HA 0.365 4.715 4.350 -0.000 0.000 0.266 99 T C 2.127 176.665 174.700 -0.270 0.000 1.093 99 T CA 1.322 63.360 62.100 -0.104 0.000 1.129 99 T CB -0.796 68.007 68.868 -0.108 0.000 0.899 99 T HN 1.326 nan 8.240 nan 0.000 0.491 100 G N 1.099 109.796 108.800 -0.173 0.000 2.347 100 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.247 100 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.247 100 G C 0.690 175.417 174.900 -0.288 0.000 1.037 100 G CA 0.462 45.449 45.100 -0.189 0.000 0.622 100 G HN 0.617 nan 8.290 nan 0.000 0.521 101 I N 2.568 122.872 120.570 -0.444 0.000 3.427 101 I HA 0.352 4.522 4.170 -0.000 0.000 0.288 101 I C 1.807 177.886 176.117 -0.062 0.000 1.249 101 I CA 1.095 62.252 61.300 -0.237 0.000 1.421 101 I CB -0.017 37.843 38.000 -0.233 0.000 1.086 101 I HN 0.543 nan 8.210 nan 0.000 0.448 102 S N 0.681 116.356 115.700 -0.042 0.000 2.566 102 S HA 0.214 4.684 4.470 -0.000 0.000 0.280 102 S C 1.706 176.341 174.600 0.057 0.000 1.343 102 S CA 0.006 58.218 58.200 0.021 0.000 1.036 102 S CB 0.846 64.073 63.200 0.045 0.000 0.866 102 S HN 0.399 nan 8.310 nan 0.000 0.526 103 A N 1.781 124.642 122.820 0.068 0.000 1.917 103 A HA -0.212 4.108 4.320 -0.000 0.000 0.219 103 A C 2.207 179.847 177.584 0.093 0.000 1.182 103 A CA 1.946 54.031 52.037 0.079 0.000 0.633 103 A CB -1.576 17.473 19.000 0.082 0.000 0.819 103 A HN 1.098 nan 8.150 nan 0.000 0.448 104 H N 0.066 119.150 119.070 0.024 0.000 2.319 104 H HA -0.164 4.391 4.556 -0.001 0.000 0.299 104 H C 1.417 176.762 175.328 0.028 0.000 1.092 104 H CA 2.171 58.233 56.048 0.023 0.000 1.302 104 H CB -0.209 29.563 29.762 0.017 0.000 1.373 104 H HN 0.413 nan 8.280 nan 0.000 0.497 105 D N 0.277 120.766 120.400 0.148 0.000 2.097 105 D HA -0.070 4.570 4.640 -0.000 0.000 0.197 105 D C 2.633 178.953 176.300 0.035 0.000 0.984 105 D CA 0.712 54.771 54.000 0.097 0.000 0.826 105 D CB -0.248 40.627 40.800 0.125 0.000 0.973 105 D HN 0.342 nan 8.370 nan 0.000 0.460 106 R N 0.543 121.069 120.500 0.043 0.000 2.096 106 R HA -0.033 4.307 4.340 -0.000 0.000 0.235 106 R C 2.192 178.506 176.300 0.023 0.000 1.127 106 R CA 1.161 57.293 56.100 0.053 0.000 0.968 106 R CB -0.266 30.072 30.300 0.062 0.000 0.861 106 R HN 0.115 nan 8.270 nan 0.000 0.440 107 A N 1.320 124.131 122.820 -0.015 0.000 1.877 107 A HA -0.162 4.158 4.320 -0.000 0.000 0.216 107 A C 2.093 179.617 177.584 -0.100 0.000 1.186 107 A CA 1.064 53.072 52.037 -0.049 0.000 0.620 107 A CB -0.470 18.492 19.000 -0.062 0.000 0.822 107 A HN 0.242 nan 8.150 nan 0.000 0.443 108 L N -0.183 120.940 121.223 -0.166 0.000 2.046 108 L HA -0.108 4.232 4.340 -0.000 0.000 0.208 108 L C 2.391 179.181 176.870 -0.133 0.000 1.077 108 L CA 2.864 57.586 54.840 -0.197 0.000 0.747 108 L CB -1.158 40.760 42.059 -0.234 0.000 0.896 108 L HN 0.357 nan 8.230 nan 0.000 0.432 109 T N -0.941 113.621 114.554 0.014 0.000 2.746 109 T HA -0.167 4.183 4.350 -0.000 0.000 0.267 109 T C 1.723 176.487 174.700 0.106 0.000 1.039 109 T CA 1.952 64.143 62.100 0.152 0.000 1.142 109 T CB -0.507 68.498 68.868 0.229 0.000 0.866 109 T HN 0.463 nan 8.240 nan 0.000 0.444 110 T N 1.997 116.574 114.554 0.039 0.000 2.684 110 T HA -0.085 4.265 4.350 -0.000 0.000 0.267 110 T C 2.157 176.845 174.700 -0.020 0.000 1.036 110 T CA 1.030 63.141 62.100 0.018 0.000 1.148 110 T CB -0.191 68.683 68.868 0.010 0.000 0.863 110 T HN 0.365 nan 8.240 nan 0.000 0.436 111 R N 0.956 121.413 120.500 -0.072 0.000 2.096 111 R HA -0.031 4.309 4.340 -0.000 0.000 0.235 111 R C 2.878 179.106 176.300 -0.121 0.000 1.127 111 R CA 1.480 57.517 56.100 -0.105 0.000 0.968 111 R CB -0.411 29.803 30.300 -0.144 0.000 0.861 111 R HN 0.277 nan 8.270 nan 0.000 0.440 112 S N 1.244 116.831 115.700 -0.188 0.000 2.402 112 S HA -0.051 4.419 4.470 -0.000 0.000 0.229 112 S C 1.953 176.640 174.600 0.145 0.000 1.021 112 S CA 0.882 58.937 58.200 -0.241 0.000 0.974 112 S CB -0.113 62.616 63.200 -0.786 0.000 0.800 112 S HN 0.212 nan 8.310 nan 0.000 0.484 113 L N 0.886 122.216 121.223 0.178 0.000 2.141 113 L HA -0.081 4.259 4.340 -0.000 0.000 0.209 113 L C 2.613 179.510 176.870 0.045 0.000 1.094 113 L CA 1.073 55.972 54.840 0.098 0.000 0.763 113 L CB -0.492 41.558 42.059 -0.016 0.000 0.908 113 L HN 0.330 nan 8.230 nan 0.000 0.437 114 A N -0.640 122.192 122.820 0.020 0.000 1.970 114 A HA -0.124 4.196 4.320 -0.000 0.000 0.216 114 A C 1.131 178.721 177.584 0.009 0.000 1.170 114 A CA 0.207 52.247 52.037 0.006 0.000 0.645 114 A CB -0.628 18.364 19.000 -0.013 0.000 0.816 114 A HN 0.448 nan 8.150 nan 0.000 0.447 115 N N 1.090 119.792 118.700 0.003 0.000 2.434 115 N HA 0.085 4.825 4.740 -0.000 0.000 0.268 115 N C -1.647 173.882 175.510 0.031 0.000 1.256 115 N CA -1.062 51.986 53.050 -0.003 0.000 0.914 115 N CB 1.038 39.499 38.487 -0.043 0.000 1.088 115 N HN 0.091 nan 8.380 nan 0.000 0.478 116 P HA -0.115 nan 4.420 nan 0.000 0.225 116 P C -0.233 177.094 177.300 0.045 0.000 1.148 116 P CA 1.313 64.433 63.100 0.034 0.000 0.779 116 P CB 0.131 31.844 31.700 0.022 0.000 0.780 117 N N -0.950 117.775 118.700 0.042 0.000 2.422 117 N HA 0.019 4.759 4.740 -0.000 0.000 0.181 117 N C 0.263 175.822 175.510 0.082 0.000 1.080 117 N CA -0.101 52.979 53.050 0.050 0.000 0.893 117 N CB -0.039 38.468 38.487 0.034 0.000 0.973 117 N HN 0.006 nan 8.380 nan 0.000 0.456 118 S N 1.067 116.835 115.700 0.114 0.000 2.568 118 S HA 0.131 4.601 4.470 -0.000 0.000 0.282 118 S C 0.214 174.945 174.600 0.219 0.000 1.338 118 S CA 0.162 58.484 58.200 0.202 0.000 1.045 118 S CB 0.832 64.225 63.200 0.321 0.000 0.873 118 S HN 0.131 nan 8.310 nan 0.000 0.516 119 K N 2.354 122.891 120.400 0.229 0.000 2.267 119 K HA 0.356 4.676 4.320 -0.000 0.000 0.246 119 K C -2.039 174.727 176.600 0.277 0.000 0.954 119 K CA -2.326 54.074 56.287 0.189 0.000 0.824 119 K CB 1.048 33.611 32.500 0.105 0.000 1.167 119 K HN 0.152 nan 8.250 nan 0.000 0.431 120 P HA -0.275 nan 4.420 nan 0.000 0.216 120 P C 0.961 178.403 177.300 0.238 0.000 1.153 120 P CA 1.410 64.648 63.100 0.230 0.000 0.858 120 P CB 0.175 31.945 31.700 0.117 0.000 0.789 121 Q N -0.859 119.017 119.800 0.126 0.000 2.488 121 Q HA -0.122 4.218 4.340 -0.000 0.000 0.211 121 Q C 0.560 176.548 176.000 -0.020 0.000 0.967 121 Q CA 1.244 57.080 55.803 0.055 0.000 0.926 121 Q CB -0.894 27.855 28.738 0.019 0.000 0.992 121 Q HN 0.259 nan 8.270 nan 0.000 0.506 122 D N 0.190 120.558 120.400 -0.053 0.000 2.347 122 D HA 0.084 4.724 4.640 -0.000 0.000 0.215 122 D C -0.452 175.456 176.300 -0.653 0.000 0.976 122 D CA 0.418 54.174 54.000 -0.408 0.000 0.884 122 D CB -0.026 40.534 40.800 -0.400 0.000 0.915 122 D HN 0.180 nan 8.370 nan 0.000 0.526 123 F N 0.137 120.058 119.950 -0.048 0.000 2.480 123 F HA 0.435 4.961 4.527 -0.003 0.000 0.329 123 F C 0.512 176.301 175.800 -0.018 0.000 1.091 123 F CA -1.087 56.912 58.000 -0.002 0.000 0.972 123 F CB 1.494 40.540 39.000 0.077 0.000 1.150 123 F HN -0.376 nan 8.300 nan 0.000 0.467 124 I N 3.072 123.741 120.570 0.163 0.000 2.365 124 I HA 0.349 4.519 4.170 -0.000 0.000 0.291 124 I C -0.579 175.611 176.117 0.121 0.000 1.004 124 I CA -0.468 60.894 61.300 0.103 0.000 1.311 124 I CB 1.146 39.184 38.000 0.064 0.000 1.401 124 I HN 0.515 nan 8.210 nan 0.000 0.491 125 K N 6.677 127.122 120.400 0.075 0.000 2.427 125 K HA 0.519 4.839 4.320 -0.000 0.000 0.252 125 K C -2.350 174.261 176.600 0.019 0.000 0.931 125 K CA -1.547 54.767 56.287 0.045 0.000 0.793 125 K CB 1.698 34.221 32.500 0.038 0.000 1.211 125 K HN 0.383 nan 8.250 nan 0.000 0.426 126 P HA 0.291 nan 4.420 nan 0.000 0.274 126 P C -0.318 176.961 177.300 -0.036 0.000 1.260 126 P CA -0.329 62.753 63.100 -0.029 0.000 0.793 126 P CB 0.955 32.619 31.700 -0.060 0.000 1.048 127 G N -1.032 107.722 108.800 -0.077 0.000 2.933 127 G HA2 0.299 4.259 3.960 -0.000 0.000 0.203 127 G HA3 0.299 4.259 3.960 -0.000 0.000 0.203 127 G C -0.653 174.081 174.900 -0.276 0.000 1.170 127 G CA -0.250 44.802 45.100 -0.080 0.000 0.880 127 G HN 0.558 nan 8.290 nan 0.000 0.573 128 H N -1.295 117.795 119.070 0.032 0.000 3.058 128 H HA 0.473 5.029 4.556 -0.001 0.000 0.266 128 H C -0.229 175.094 175.328 -0.008 0.000 1.135 128 H CA -0.143 55.913 56.048 0.012 0.000 1.174 128 H CB 0.762 30.543 29.762 0.031 0.000 1.581 128 H HN 0.108 nan 8.280 nan 0.000 0.553 129 I N 1.098 121.719 120.570 0.084 0.000 2.460 129 I HA 0.184 4.354 4.170 -0.000 0.000 0.298 129 I C -0.639 175.461 176.117 -0.028 0.000 0.989 129 I CA -0.514 60.803 61.300 0.029 0.000 1.173 129 I CB 1.823 39.862 38.000 0.065 0.000 1.338 129 I HN 0.019 nan 8.210 nan 0.000 0.456 130 L N 8.351 129.538 121.223 -0.061 0.000 2.321 130 L HA 0.435 4.775 4.340 -0.000 0.000 0.272 130 L C -2.294 174.587 176.870 0.019 0.000 1.050 130 L CA -1.443 53.376 54.840 -0.036 0.000 0.893 130 L CB 0.290 42.287 42.059 -0.104 0.000 1.272 130 L HN 0.333 nan 8.230 nan 0.000 0.435 131 P HA 0.248 nan 4.420 nan 0.000 0.275 131 P C -0.833 176.467 177.300 0.001 0.000 1.228 131 P CA -0.080 63.012 63.100 -0.013 0.000 0.786 131 P CB 0.812 32.479 31.700 -0.055 0.000 0.927 132 L N 2.488 123.691 121.223 -0.032 0.000 2.381 132 L HA 0.536 4.876 4.340 -0.000 0.000 0.268 132 L C 0.490 177.327 176.870 -0.056 0.000 0.997 132 L CA -0.870 53.924 54.840 -0.077 0.000 0.818 132 L CB 2.268 44.253 42.059 -0.123 0.000 1.310 132 L HN 0.195 nan 8.230 nan 0.000 0.416 133 R N 1.767 122.232 120.500 -0.059 0.000 2.198 133 R HA 0.546 4.886 4.340 -0.000 0.000 0.339 133 R C -0.238 176.039 176.300 -0.038 0.000 1.020 133 R CA -0.378 55.699 56.100 -0.039 0.000 0.864 133 R CB 1.481 31.763 30.300 -0.029 0.000 1.105 133 R HN 0.709 nan 8.270 nan 0.000 0.463 134 A N 3.243 126.047 122.820 -0.026 0.000 2.409 134 A HA 0.281 4.601 4.320 -0.000 0.000 0.262 134 A C 0.521 178.095 177.584 -0.016 0.000 1.113 134 A CA -0.672 51.354 52.037 -0.019 0.000 0.790 134 A CB 0.445 19.439 19.000 -0.011 0.000 1.046 134 A HN 0.625 nan 8.150 nan 0.000 0.496 135 V N 0.848 120.753 119.914 -0.015 0.000 2.811 135 V HA 0.385 4.505 4.120 -0.000 0.000 0.302 135 V C -2.519 173.570 176.094 -0.009 0.000 1.063 135 V CA -1.882 60.411 62.300 -0.011 0.000 1.088 135 V CB 0.050 31.866 31.823 -0.011 0.000 0.982 135 V HN 0.709 nan 8.190 nan 0.000 0.485 136 P HA 0.304 nan 4.420 nan 0.000 0.265 136 P C 1.006 178.302 177.300 -0.006 0.000 1.193 136 P CA 1.675 64.772 63.100 -0.006 0.000 0.765 136 P CB 0.715 32.412 31.700 -0.005 0.000 0.823 137 G N 1.532 110.328 108.800 -0.006 0.000 2.217 137 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.246 137 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.246 137 G C 0.450 175.346 174.900 -0.007 0.000 0.990 137 G CA 0.113 45.208 45.100 -0.007 0.000 0.627 137 G HN 0.571 nan 8.290 nan 0.000 0.522 138 L N -1.941 119.278 121.223 -0.007 0.000 6.032 138 L HA -0.352 3.988 4.340 -0.000 0.000 0.053 138 L C 2.343 179.209 176.870 -0.007 0.000 2.286 138 L CA 1.950 56.785 54.840 -0.008 0.000 1.682 138 L CB -1.399 40.654 42.059 -0.010 0.000 2.737 138 L HN 0.166 nan 8.230 nan 0.000 0.986 139 L N -0.285 120.933 121.223 -0.009 0.000 2.465 139 L HA -0.092 4.248 4.340 -0.000 0.000 0.224 139 L C 2.323 179.189 176.870 -0.007 0.000 1.145 139 L CA 1.037 55.873 54.840 -0.008 0.000 0.834 139 L CB -0.417 41.634 42.059 -0.013 0.000 0.944 139 L HN 0.391 nan 8.230 nan 0.000 0.451 140 K N -0.206 120.189 120.400 -0.008 0.000 2.366 140 K HA -0.129 4.191 4.320 -0.000 0.000 0.198 140 K C 1.867 178.462 176.600 -0.008 0.000 1.044 140 K CA 0.543 56.824 56.287 -0.009 0.000 0.973 140 K CB 0.238 32.731 32.500 -0.011 0.000 0.767 140 K HN -0.008 nan 8.250 nan 0.000 0.475 141 K N 0.646 121.042 120.400 -0.007 0.000 2.306 141 K HA 0.127 4.447 4.320 -0.000 0.000 0.200 141 K C -0.045 176.553 176.600 -0.005 0.000 1.083 141 K CA 0.425 56.708 56.287 -0.006 0.000 0.959 141 K CB 0.740 33.236 32.500 -0.006 0.000 0.994 141 K HN -0.168 nan 8.250 nan 0.000 0.492 142 R N 0.330 120.828 120.500 -0.003 0.000 2.522 142 R HA 0.317 4.657 4.340 -0.000 0.000 0.283 142 R C -0.896 175.407 176.300 0.006 0.000 1.074 142 R CA -0.437 55.663 56.100 -0.001 0.000 0.925 142 R CB 0.990 31.288 30.300 -0.003 0.000 1.205 142 R HN -0.048 nan 8.270 nan 0.000 0.436 143 R N 2.145 122.652 120.500 0.012 0.000 3.192 143 R HA 0.146 4.486 4.340 -0.000 0.000 0.264 143 R C 0.428 176.764 176.300 0.061 0.000 1.464 143 R CA 0.079 56.194 56.100 0.024 0.000 1.309 143 R CB 0.755 31.066 30.300 0.018 0.000 1.283 143 R HN 0.596 nan 8.270 nan 0.000 0.584 144 G N -1.301 107.533 108.800 0.056 0.000 2.507 144 G HA2 0.013 3.973 3.960 -0.000 0.000 0.271 144 G HA3 0.013 3.973 3.960 -0.000 0.000 0.271 144 G C 0.383 175.387 174.900 0.173 0.000 1.189 144 G CA -0.538 44.617 45.100 0.093 0.000 0.859 144 G HN 0.430 nan 8.290 nan 0.000 0.542 145 H N 0.168 119.231 119.070 -0.011 0.000 2.456 145 H HA -0.101 4.455 4.556 -0.000 0.000 0.296 145 H C 2.568 177.896 175.328 -0.001 0.000 1.079 145 H CA 1.336 57.385 56.048 0.002 0.000 1.322 145 H CB 0.309 30.079 29.762 0.014 0.000 1.388 145 H HN 0.469 nan 8.280 nan 0.000 0.538 146 T N 0.850 115.466 114.554 0.104 0.000 2.674 146 T HA -0.135 4.215 4.350 -0.000 0.000 0.265 146 T C 1.792 176.508 174.700 0.026 0.000 1.039 146 T CA 1.421 63.543 62.100 0.038 0.000 1.150 146 T CB -0.125 68.734 68.868 -0.015 0.000 0.864 146 T HN 0.350 nan 8.240 nan 0.000 0.427 147 E N 1.270 121.481 120.200 0.020 0.000 2.110 147 E HA 0.057 4.407 4.350 -0.000 0.000 0.193 147 E C 2.348 178.944 176.600 -0.005 0.000 0.988 147 E CA 0.986 57.389 56.400 0.005 0.000 0.804 147 E CB -0.546 29.156 29.700 0.003 0.000 0.745 147 E HN 0.482 nan 8.360 nan 0.000 0.458 148 A N 1.056 123.873 122.820 -0.005 0.000 1.908 148 A HA -0.164 4.156 4.320 -0.000 0.000 0.218 148 A C 2.378 179.930 177.584 -0.052 0.000 1.181 148 A CA 2.057 54.067 52.037 -0.046 0.000 0.627 148 A CB -0.940 18.009 19.000 -0.085 0.000 0.818 148 A HN 0.302 nan 8.150 nan 0.000 0.445 149 A N -0.661 122.159 122.820 0.000 0.000 1.877 149 A HA -0.017 4.303 4.320 -0.000 0.000 0.216 149 A C 2.226 179.827 177.584 0.027 0.000 1.186 149 A CA 1.895 53.958 52.037 0.043 0.000 0.620 149 A CB -0.975 18.081 19.000 0.092 0.000 0.822 149 A HN 0.448 nan 8.150 nan 0.000 0.443 150 V N -0.319 119.604 119.914 0.016 0.000 2.427 150 V HA -0.261 3.859 4.120 -0.000 0.000 0.248 150 V C 2.677 178.760 176.094 -0.019 0.000 1.051 150 V CA 2.240 64.547 62.300 0.011 0.000 1.048 150 V CB -0.780 31.048 31.823 0.008 0.000 0.666 150 V HN 0.706 nan 8.190 nan 0.000 0.456 151 Q N 0.069 119.844 119.800 -0.042 0.000 2.050 151 Q HA -0.168 4.172 4.340 -0.000 0.000 0.202 151 Q C 2.109 178.036 176.000 -0.121 0.000 0.980 151 Q CA 1.875 57.642 55.803 -0.060 0.000 0.840 151 Q CB -0.348 28.357 28.738 -0.055 0.000 0.898 151 Q HN 0.601 nan 8.270 nan 0.000 0.424 152 L N -0.468 120.620 121.223 -0.225 0.000 2.012 152 L HA -0.224 4.116 4.340 -0.000 0.000 0.210 152 L C 2.464 179.066 176.870 -0.446 0.000 1.073 152 L CA 1.459 55.998 54.840 -0.501 0.000 0.748 152 L CB -0.473 41.042 42.059 -0.906 0.000 0.891 152 L HN 0.194 nan 8.230 nan 0.000 0.431 153 S N -1.006 114.601 115.700 -0.154 0.000 2.368 153 S HA -0.178 4.292 4.470 -0.000 0.000 0.225 153 S C 1.986 176.611 174.600 0.042 0.000 1.030 153 S CA 1.792 60.066 58.200 0.123 0.000 0.999 153 S CB -0.320 62.987 63.200 0.179 0.000 0.844 153 S HN 0.455 nan 8.310 nan 0.000 0.459 154 T N 2.958 117.511 114.554 -0.001 0.000 2.708 154 T HA 0.000 4.350 4.350 -0.000 0.000 0.266 154 T C 1.752 176.452 174.700 -0.001 0.000 1.037 154 T CA 1.069 63.170 62.100 0.002 0.000 1.146 154 T CB -0.483 68.383 68.868 -0.004 0.000 0.865 154 T HN 0.252 nan 8.240 nan 0.000 0.435 155 L N 0.716 121.923 121.223 -0.027 0.000 2.191 155 L HA -0.019 4.321 4.340 -0.000 0.000 0.212 155 L C 2.721 179.588 176.870 -0.006 0.000 1.103 155 L CA 0.940 55.773 54.840 -0.012 0.000 0.769 155 L CB -0.498 41.540 42.059 -0.035 0.000 0.908 155 L HN 0.230 nan 8.230 nan 0.000 0.438 156 A N -0.467 122.348 122.820 -0.008 0.000 2.238 156 A HA 0.278 4.598 4.320 -0.000 0.000 0.208 156 A C 1.752 179.367 177.584 0.052 0.000 1.177 156 A CA 0.688 52.752 52.037 0.046 0.000 0.804 156 A CB -0.502 18.592 19.000 0.156 0.000 0.823 156 A HN 0.509 nan 8.150 nan 0.000 0.482 157 G N -1.306 107.516 108.800 0.037 0.000 2.143 157 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.248 157 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.248 157 G C 0.090 175.010 174.900 0.033 0.000 0.991 157 G CA 0.579 45.698 45.100 0.031 0.000 0.689 157 G HN 0.452 nan 8.290 nan 0.000 0.522 158 L N -0.498 120.755 121.223 0.050 0.000 2.376 158 L HA 0.522 4.862 4.340 -0.000 0.000 0.267 158 L C 0.880 177.774 176.870 0.039 0.000 1.035 158 L CA -1.386 53.482 54.840 0.047 0.000 0.800 158 L CB 0.470 42.575 42.059 0.076 0.000 1.290 158 L HN -0.003 nan 8.230 nan 0.000 0.462 159 Q N 1.933 121.750 119.800 0.029 0.000 2.349 159 Q HA 0.070 4.410 4.340 -0.000 0.000 0.287 159 Q C -2.073 173.948 176.000 0.034 0.000 1.044 159 Q CA -1.322 54.495 55.803 0.024 0.000 0.918 159 Q CB 0.013 28.759 28.738 0.014 0.000 1.242 159 Q HN 0.225 nan 8.270 nan 0.000 0.405 160 P HA 0.164 nan 4.420 nan 0.000 0.235 160 P C -1.264 176.052 177.300 0.027 0.000 1.765 160 P CA 0.194 63.309 63.100 0.026 0.000 1.034 160 P CB -0.144 31.565 31.700 0.015 0.000 1.984 161 A N 0.968 123.813 122.820 0.042 0.000 2.488 161 A HA 0.739 5.059 4.320 -0.000 0.000 0.295 161 A C -0.264 177.360 177.584 0.066 0.000 1.045 161 A CA -0.498 51.561 52.037 0.037 0.000 0.703 161 A CB 1.610 20.621 19.000 0.018 0.000 1.271 161 A HN 0.357 nan 8.150 nan 0.000 0.400 162 G N -0.717 108.127 108.800 0.072 0.000 2.818 162 G HA2 0.775 4.735 3.960 -0.000 0.000 0.286 162 G HA3 0.775 4.735 3.960 -0.000 0.000 0.286 162 G C -1.435 173.511 174.900 0.077 0.000 1.364 162 G CA -0.424 44.741 45.100 0.108 0.000 0.938 162 G HN 1.830 nan 8.290 nan 0.000 0.490 163 V N 0.337 120.309 119.914 0.096 0.000 2.808 163 V HA 0.786 4.906 4.120 -0.000 0.000 0.308 163 V C -1.040 175.152 176.094 0.164 0.000 1.099 163 V CA -0.749 61.613 62.300 0.103 0.000 0.920 163 V CB 1.499 33.370 31.823 0.080 0.000 1.014 163 V HN 1.011 nan 8.190 nan 0.000 0.425 164 I N 4.098 124.759 120.570 0.151 0.000 2.894 164 I HA 0.942 5.112 4.170 -0.000 0.000 0.302 164 I C -1.054 175.150 176.117 0.144 0.000 1.188 164 I CA -0.443 60.957 61.300 0.167 0.000 1.014 164 I CB 1.935 40.027 38.000 0.154 0.000 1.242 164 I HN 0.800 nan 8.210 nan 0.000 0.430 165 C N 3.313 122.691 119.300 0.130 0.000 3.307 165 C HA 0.457 4.917 4.460 -0.000 0.000 0.333 165 C C -1.161 173.865 174.990 0.059 0.000 1.291 165 C CA -0.261 58.816 59.018 0.099 0.000 1.273 165 C CB 2.295 30.085 27.740 0.084 0.000 1.580 165 C HN 0.965 nan 8.230 nan 0.000 0.481 166 E N 2.340 122.570 120.200 0.049 0.000 2.259 166 E HA 0.468 4.818 4.350 -0.000 0.000 0.281 166 E C -0.595 175.973 176.600 -0.054 0.000 1.037 166 E CA 0.078 56.486 56.400 0.013 0.000 0.854 166 E CB 0.516 30.229 29.700 0.020 0.000 1.051 166 E HN 0.490 nan 8.360 nan 0.000 0.409 167 L N 3.259 124.415 121.223 -0.112 0.000 2.455 167 L HA 0.173 4.513 4.340 -0.000 0.000 0.272 167 L C -0.103 176.682 176.870 -0.142 0.000 1.174 167 L CA -0.293 54.414 54.840 -0.221 0.000 0.869 167 L CB 0.138 41.984 42.059 -0.354 0.000 1.130 167 L HN 0.378 nan 8.230 nan 0.000 0.474 168 V N 1.238 121.075 119.914 -0.129 0.000 2.735 168 V HA 0.565 4.685 4.120 -0.000 0.000 0.310 168 V C -0.207 175.866 176.094 -0.036 0.000 1.061 168 V CA -1.204 61.057 62.300 -0.065 0.000 0.913 168 V CB 1.864 33.663 31.823 -0.041 0.000 1.005 168 V HN 0.664 nan 8.190 nan 0.000 0.428 169 R N 2.400 122.893 120.500 -0.012 0.000 2.491 169 R HA 0.254 4.594 4.340 -0.000 0.000 0.283 169 R C 0.301 176.622 176.300 0.036 0.000 1.072 169 R CA -0.311 55.802 56.100 0.022 0.000 1.048 169 R CB 0.563 30.873 30.300 0.018 0.000 0.983 169 R HN 0.805 nan 8.270 nan 0.000 0.450 170 D N 2.486 122.928 120.400 0.070 0.000 2.178 170 D HA -0.140 4.500 4.640 -0.000 0.000 0.201 170 D C 1.149 177.470 176.300 0.036 0.000 0.980 170 D CA 1.439 55.475 54.000 0.061 0.000 0.842 170 D CB 0.257 41.114 40.800 0.094 0.000 0.948 170 D HN 0.533 nan 8.370 nan 0.000 0.472 171 E N 0.220 120.442 120.200 0.036 0.000 2.110 171 E HA -0.123 4.227 4.350 -0.000 0.000 0.193 171 E C 0.835 177.444 176.600 0.015 0.000 0.988 171 E CA 1.636 58.051 56.400 0.025 0.000 0.804 171 E CB 0.095 29.810 29.700 0.025 0.000 0.745 171 E HN 0.442 nan 8.360 nan 0.000 0.458 172 D N -3.840 116.567 120.400 0.012 0.000 2.475 172 D HA 0.161 4.801 4.640 -0.000 0.000 0.306 172 D C 1.007 177.307 176.300 -0.000 0.000 1.304 172 D CA 0.373 54.376 54.000 0.005 0.000 0.862 172 D CB -0.047 40.755 40.800 0.005 0.000 1.306 172 D HN 0.138 nan 8.370 nan 0.000 0.494 173 G N 0.752 109.552 108.800 -0.001 0.000 2.184 173 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.264 173 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.264 173 G C 0.078 174.971 174.900 -0.012 0.000 0.975 173 G CA 0.444 45.539 45.100 -0.008 0.000 0.642 173 G HN 0.416 nan 8.290 nan 0.000 0.536 174 L N 0.111 121.329 121.223 -0.008 0.000 2.439 174 L HA 0.468 4.808 4.340 -0.000 0.000 0.269 174 L C 1.269 178.130 176.870 -0.015 0.000 1.179 174 L CA -0.751 54.084 54.840 -0.010 0.000 0.828 174 L CB 0.528 42.584 42.059 -0.004 0.000 1.106 174 L HN 0.107 nan 8.230 nan 0.000 0.467 175 M N 2.503 122.093 119.600 -0.017 0.000 2.248 175 M HA 0.160 4.640 4.480 -0.000 0.000 0.337 175 M C 0.040 176.327 176.300 -0.021 0.000 1.121 175 M CA 0.850 56.136 55.300 -0.023 0.000 1.155 175 M CB 0.444 33.033 32.600 -0.018 0.000 1.514 175 M HN 0.394 nan 8.290 nan 0.000 0.452 176 M N 2.970 122.547 119.600 -0.039 0.000 2.194 176 M HA 0.171 4.651 4.480 -0.000 0.000 0.347 176 M C 0.285 176.581 176.300 -0.006 0.000 1.439 176 M CA -0.186 55.095 55.300 -0.032 0.000 1.131 176 M CB 0.440 32.994 32.600 -0.077 0.000 1.733 176 M HN 0.476 nan 8.290 nan 0.000 0.467 177 R N 1.259 121.764 120.500 0.009 0.000 2.668 177 R HA 0.187 4.527 4.340 -0.000 0.000 0.268 177 R C 1.022 177.341 176.300 0.032 0.000 1.232 177 R CA -0.491 55.624 56.100 0.025 0.000 1.166 177 R CB -0.034 30.280 30.300 0.024 0.000 1.179 177 R HN 0.618 nan 8.270 nan 0.000 0.606 178 L N 0.995 122.246 121.223 0.046 0.000 2.013 178 L HA -0.220 4.120 4.340 -0.000 0.000 0.212 178 L C 1.108 177.988 176.870 0.017 0.000 1.073 178 L CA 2.040 56.908 54.840 0.046 0.000 0.753 178 L CB -0.589 41.511 42.059 0.068 0.000 0.890 178 L HN 0.554 nan 8.230 nan 0.000 0.432 179 D N -0.360 120.049 120.400 0.015 0.000 2.104 179 D HA -0.186 4.454 4.640 -0.000 0.000 0.194 179 D C 1.859 178.170 176.300 0.019 0.000 0.994 179 D CA 1.499 55.503 54.000 0.007 0.000 0.830 179 D CB -0.270 40.536 40.800 0.009 0.000 0.959 179 D HN 0.417 nan 8.370 nan 0.000 0.452 180 D N -0.362 120.055 120.400 0.028 0.000 2.144 180 D HA -0.088 4.552 4.640 -0.000 0.000 0.199 180 D C 2.159 178.505 176.300 0.077 0.000 0.984 180 D CA 0.443 54.471 54.000 0.047 0.000 0.834 180 D CB -0.341 40.479 40.800 0.034 0.000 0.955 180 D HN 0.220 nan 8.370 nan 0.000 0.465 181 C N 0.659 119.990 119.300 0.052 0.000 2.440 181 C HA -0.078 4.382 4.460 -0.000 0.000 0.278 181 C C 2.645 177.697 174.990 0.103 0.000 1.295 181 C CA -0.166 58.898 59.018 0.076 0.000 1.738 181 C CB -0.658 27.110 27.740 0.047 0.000 1.987 181 C HN 0.326 nan 8.230 nan 0.000 0.492 182 I N 1.081 121.672 120.570 0.035 0.000 2.163 182 I HA -0.230 3.940 4.170 -0.000 0.000 0.243 182 I C 2.623 178.758 176.117 0.030 0.000 1.085 182 I CA 1.599 62.898 61.300 -0.002 0.000 1.347 182 I CB -1.621 36.347 38.000 -0.053 0.000 1.044 182 I HN 0.531 nan 8.210 nan 0.000 0.408 183 Q N 0.015 119.844 119.800 0.048 0.000 2.079 183 Q HA -0.249 4.091 4.340 -0.000 0.000 0.200 183 Q C 2.435 178.473 176.000 0.064 0.000 0.974 183 Q CA 1.624 57.450 55.803 0.038 0.000 0.840 183 Q CB -0.237 28.525 28.738 0.040 0.000 0.898 183 Q HN 0.396 nan 8.270 nan 0.000 0.430 184 F N 0.329 120.276 119.950 -0.005 0.000 2.146 184 F HA -0.028 4.499 4.527 -0.000 0.000 0.298 184 F C 1.963 177.817 175.800 0.090 0.000 1.096 184 F CA 1.782 59.809 58.000 0.045 0.000 1.275 184 F CB -0.565 38.446 39.000 0.018 0.000 1.008 184 F HN 0.157 nan 8.300 nan 0.000 0.480 185 G N 0.124 109.058 108.800 0.223 0.000 2.440 185 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.218 185 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.218 185 G C 1.724 176.626 174.900 0.004 0.000 1.154 185 G CA 0.950 46.125 45.100 0.125 0.000 0.767 185 G HN 0.324 nan 8.290 nan 0.000 0.552 186 K N 0.189 120.572 120.400 -0.029 0.000 2.057 186 K HA -0.036 4.284 4.320 -0.000 0.000 0.207 186 K C 2.445 178.962 176.600 -0.138 0.000 1.049 186 K CA 1.301 57.547 56.287 -0.068 0.000 0.931 186 K CB -0.138 32.327 32.500 -0.059 0.000 0.714 186 K HN 0.272 nan 8.250 nan 0.000 0.440 187 K N 0.444 120.705 120.400 -0.231 0.000 2.057 187 K HA -0.167 4.153 4.320 -0.000 0.000 0.207 187 K C 1.237 177.516 176.600 -0.535 0.000 1.049 187 K CA 1.645 57.681 56.287 -0.418 0.000 0.931 187 K CB 0.016 32.160 32.500 -0.592 0.000 0.714 187 K HN 0.292 nan 8.250 nan 0.000 0.440 188 H N -1.774 117.111 119.070 -0.308 0.000 2.586 188 H HA 0.244 4.800 4.556 0.000 0.000 0.273 188 H C 0.358 175.595 175.328 -0.151 0.000 0.997 188 H CA 0.360 56.250 56.048 -0.263 0.000 1.177 188 H CB 1.242 30.756 29.762 -0.414 0.000 1.471 188 H HN 0.458 nan 8.280 nan 0.000 0.538 189 G N 1.477 110.256 108.800 -0.036 0.000 2.314 189 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.292 189 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.292 189 G C -0.234 174.682 174.900 0.027 0.000 1.059 189 G CA 0.173 45.266 45.100 -0.012 0.000 0.982 189 G HN 0.363 nan 8.290 nan 0.000 0.505 190 I N -0.268 120.340 120.570 0.064 0.000 2.406 190 I HA 0.343 4.513 4.170 -0.000 0.000 0.290 190 I C 0.611 176.795 176.117 0.113 0.000 0.999 190 I CA -0.940 60.432 61.300 0.120 0.000 1.124 190 I CB 1.631 39.758 38.000 0.211 0.000 1.289 190 I HN 0.004 nan 8.210 nan 0.000 0.441 191 K N 5.639 126.102 120.400 0.106 0.000 2.202 191 K HA 0.481 4.801 4.320 -0.000 0.000 0.264 191 K C -0.767 175.905 176.600 0.119 0.000 1.010 191 K CA -0.371 55.971 56.287 0.091 0.000 0.940 191 K CB 0.907 33.454 32.500 0.078 0.000 0.983 191 K HN 0.335 nan 8.250 nan 0.000 0.475 192 I N 4.068 124.703 120.570 0.109 0.000 2.433 192 I HA 0.425 4.595 4.170 -0.000 0.000 0.292 192 I C 0.078 176.358 176.117 0.272 0.000 1.001 192 I CA -0.805 60.591 61.300 0.160 0.000 1.119 192 I CB 0.806 38.853 38.000 0.079 0.000 1.289 192 I HN 0.623 nan 8.210 nan 0.000 0.438 193 I N 3.594 124.322 120.570 0.263 0.000 3.239 193 I HA 0.688 4.858 4.170 -0.000 0.000 0.314 193 I C -0.875 175.290 176.117 0.080 0.000 1.126 193 I CA -0.765 60.657 61.300 0.202 0.000 0.973 193 I CB 2.597 40.621 38.000 0.040 0.000 1.252 193 I HN 0.642 nan 8.210 nan 0.000 0.463 194 N N 1.820 120.411 118.700 -0.183 0.000 2.262 194 N HA 0.325 5.065 4.740 -0.000 0.000 0.295 194 N C 0.095 175.489 175.510 -0.193 0.000 1.161 194 N CA -0.760 52.139 53.050 -0.253 0.000 0.767 194 N CB 2.459 40.634 38.487 -0.520 0.000 1.499 194 N HN 0.562 nan 8.380 nan 0.000 0.476 195 I N 1.333 121.813 120.570 -0.150 0.000 2.226 195 I HA -0.219 3.951 4.170 -0.000 0.000 0.245 195 I C 2.182 178.245 176.117 -0.090 0.000 1.100 195 I CA 1.236 62.471 61.300 -0.108 0.000 1.374 195 I CB -1.584 36.369 38.000 -0.078 0.000 1.057 195 I HN 0.709 nan 8.210 nan 0.000 0.413 196 N N 1.006 119.644 118.700 -0.102 0.000 2.104 196 N HA -0.266 4.474 4.740 -0.000 0.000 0.190 196 N C 1.924 177.384 175.510 -0.083 0.000 1.024 196 N CA 1.596 54.595 53.050 -0.084 0.000 0.853 196 N CB -0.217 38.214 38.487 -0.093 0.000 1.008 196 N HN 0.394 nan 8.380 nan 0.000 0.424 197 Q N -0.602 119.119 119.800 -0.132 0.000 2.096 197 Q HA -0.169 4.171 4.340 -0.000 0.000 0.204 197 Q C 1.892 177.871 176.000 -0.035 0.000 0.982 197 Q CA 1.243 56.984 55.803 -0.104 0.000 0.850 197 Q CB -0.197 28.431 28.738 -0.183 0.000 0.901 197 Q HN 0.408 nan 8.270 nan 0.000 0.422 198 L N 0.087 121.279 121.223 -0.052 0.000 2.056 198 L HA -0.116 4.224 4.340 -0.000 0.000 0.207 198 L C 2.207 179.100 176.870 0.039 0.000 1.078 198 L CA 1.265 56.097 54.840 -0.012 0.000 0.749 198 L CB -0.559 41.464 42.059 -0.060 0.000 0.901 198 L HN 0.074 nan 8.230 nan 0.000 0.433 199 V N -0.398 119.517 119.914 0.003 0.000 2.343 199 V HA -0.284 3.836 4.120 -0.000 0.000 0.247 199 V C 2.463 178.565 176.094 0.014 0.000 1.051 199 V CA 1.867 64.170 62.300 0.005 0.000 1.036 199 V CB -0.629 31.187 31.823 -0.013 0.000 0.654 199 V HN 0.482 nan 8.190 nan 0.000 0.451 200 E N -0.889 119.320 120.200 0.016 0.000 2.085 200 E HA -0.276 4.074 4.350 -0.000 0.000 0.194 200 E C 2.100 178.722 176.600 0.036 0.000 0.994 200 E CA 1.875 58.284 56.400 0.016 0.000 0.801 200 E CB -0.294 29.414 29.700 0.014 0.000 0.743 200 E HN 0.745 nan 8.360 nan 0.000 0.453 201 Y N 1.595 121.871 120.300 -0.040 0.000 2.145 201 Y HA -0.183 4.367 4.550 -0.000 0.000 0.286 201 Y C 2.094 177.974 175.900 -0.032 0.000 1.145 201 Y CA 1.844 59.924 58.100 -0.034 0.000 1.148 201 Y CB -0.116 38.321 38.460 -0.038 0.000 0.981 201 Y HN 0.070 nan 8.280 nan 0.000 0.507 202 I N -1.807 118.773 120.570 0.017 0.000 3.291 202 I HA 0.088 4.258 4.170 -0.000 0.000 0.279 202 I C 0.545 176.607 176.117 -0.092 0.000 1.294 202 I CA 0.250 61.515 61.300 -0.057 0.000 1.428 202 I CB -0.335 37.684 38.000 0.031 0.000 1.070 202 I HN -0.016 nan 8.210 nan 0.000 0.478 203 S N 0.904 116.554 115.700 -0.082 0.000 2.747 203 S HA 0.628 5.098 4.470 -0.000 0.000 0.300 203 S C -0.315 174.234 174.600 -0.085 0.000 1.121 203 S CA -0.630 57.530 58.200 -0.067 0.000 0.995 203 S CB 1.327 64.503 63.200 -0.039 0.000 1.113 203 S HN 0.273 nan 8.310 nan 0.000 0.547 204 K N 0.000 120.362 120.400 -0.063 0.000 2.780 204 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 204 K CA 0.000 56.251 56.287 -0.060 0.000 0.838 204 K CB 0.000 32.454 32.500 -0.077 0.000 1.064 204 K HN 0.000 nan 8.250 nan 0.000 0.543