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 2wnn_1_D DATA FIRST_RESID -1 DATA SEQUENCE HHHATNLRGV MAALLTPFDQ QQALDKASLR RLVQFNIQQG IDGLYVGGST DATA SEQUENCE GEAFVQSLSE REQVLEIVAE EAKGKIKLIA HVGCVSTAES QQLAASAKRY DATA SEQUENCE GFDAVSAVTP FYYPFSFEEH CDHYRAIIDS ADGLPMVVYN IPALSGVKLT DATA SEQUENCE LDQINTLVTL PGVGALXQTS GDLYQMEQIR REHPDLVLYN GYDEIFASGL DATA SEQUENCE LAGADGGIGS TYNIMGWRYQ GIVKALKEGD IQTAQKLQTE CNKVIDLLIK DATA SEQUENCE TGVFRGLKTV LHYMDVVSVP LCRKPFGPVD EKYLPELKAL AQQLMQE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 H HA 0.000 nan 4.556 nan 0.000 0.296 -1 H C 0.000 175.336 175.328 0.013 0.000 0.993 -1 H CA 0.000 56.057 56.048 0.015 0.000 1.023 -1 H CB 0.000 29.768 29.762 0.010 0.000 1.292 0 H N -0.388 118.743 119.070 0.101 0.000 2.457 0 H HA -0.153 4.403 4.556 -0.000 0.000 0.297 0 H C 1.993 177.355 175.328 0.057 0.000 1.092 0 H CA 2.449 58.536 56.048 0.065 0.000 1.309 0 H CB -1.410 nan 29.762 nan 0.000 1.382 0 H HN 0.785 nan 8.280 nan 0.000 0.535 1 H N -0.619 118.486 119.070 0.058 0.000 2.387 1 H HA 0.335 4.891 4.556 -0.000 0.000 0.299 1 H C 2.727 178.092 175.328 0.062 0.000 1.099 1 H CA 2.112 58.192 56.048 0.053 0.000 1.315 1 H CB -0.662 nan 29.762 nan 0.000 1.380 1 H HN 0.990 nan 8.280 nan 0.000 0.513 2 A N -0.476 122.391 122.820 0.078 0.000 2.308 2 A HA 0.192 4.512 4.320 -0.000 0.000 0.217 2 A C 2.368 179.985 177.584 0.056 0.000 1.216 2 A CA 1.179 53.260 52.037 0.074 0.000 0.864 2 A CB -0.977 18.072 19.000 0.082 0.000 0.902 2 A HN 0.624 nan 8.150 nan 0.000 0.499 3 T N 2.325 116.908 114.554 0.050 0.000 2.684 3 T HA -0.279 4.070 4.350 -0.000 0.000 0.267 3 T C 1.855 176.577 174.700 0.037 0.000 1.032 3 T CA 2.355 64.475 62.100 0.034 0.000 1.155 3 T CB -0.682 68.207 68.868 0.035 0.000 0.857 3 T HN 0.779 nan 8.240 nan 0.000 0.457 4 N N 1.113 119.841 118.700 0.048 0.000 2.520 4 N HA -0.037 4.703 4.740 -0.000 0.000 0.185 4 N C 1.797 177.353 175.510 0.076 0.000 1.068 4 N CA 0.677 53.760 53.050 0.054 0.000 0.911 4 N CB -0.861 37.656 38.487 0.049 0.000 0.961 4 N HN 0.486 nan 8.380 nan 0.000 0.446 5 L N -0.205 121.073 121.223 0.092 0.000 2.610 5 L HA 0.080 4.419 4.340 -0.000 0.000 0.232 5 L C 1.300 178.281 176.870 0.185 0.000 1.149 5 L CA -0.133 54.800 54.840 0.155 0.000 0.872 5 L CB -0.265 41.906 42.059 0.187 0.000 0.992 5 L HN 0.111 nan 8.230 nan 0.000 0.447 6 R N 0.772 121.324 120.500 0.088 0.000 2.489 6 R HA 0.375 4.715 4.340 -0.000 0.000 0.287 6 R C 0.196 176.580 176.300 0.142 0.000 1.053 6 R CA 0.887 57.022 56.100 0.057 0.000 1.036 6 R CB 0.399 30.704 30.300 0.008 0.000 0.966 6 R HN 0.185 nan 8.270 nan 0.000 0.432 7 G N 1.493 110.422 108.800 0.215 0.000 2.332 7 G HA2 0.021 3.981 3.960 -0.000 0.000 0.265 7 G HA3 0.021 3.981 3.960 -0.000 0.000 0.265 7 G C -1.682 173.400 174.900 0.304 0.000 1.329 7 G CA -0.582 44.649 45.100 0.218 0.000 0.949 7 G HN 0.460 nan 8.290 nan 0.000 0.476 8 V N 2.201 122.241 119.914 0.211 0.000 2.318 8 V HA 0.589 4.708 4.120 -0.000 0.000 0.271 8 V C -0.058 176.138 176.094 0.171 0.000 1.030 8 V CA -0.402 62.008 62.300 0.183 0.000 0.844 8 V CB 0.936 32.756 31.823 -0.005 0.000 1.015 8 V HN 0.588 nan 8.190 nan 0.000 0.460 9 M N 3.919 123.639 119.600 0.199 0.000 2.294 9 M HA 0.643 5.122 4.480 -0.000 0.000 0.335 9 M C 0.097 176.460 176.300 0.106 0.000 1.079 9 M CA -0.754 54.609 55.300 0.106 0.000 0.982 9 M CB 1.444 34.031 32.600 -0.021 0.000 1.651 9 M HN 0.545 nan 8.290 nan 0.000 0.437 10 A N 2.512 125.394 122.820 0.103 0.000 2.450 10 A HA 0.630 4.950 4.320 -0.000 0.000 0.255 10 A C 0.463 177.995 177.584 -0.086 0.000 1.096 10 A CA -0.431 51.605 52.037 -0.002 0.000 0.778 10 A CB 0.074 19.113 19.000 0.065 0.000 1.031 10 A HN 0.956 nan 8.150 nan 0.000 0.494 11 A N 3.031 125.722 122.820 -0.214 0.000 2.437 11 A HA 0.460 4.780 4.320 -0.000 0.000 0.303 11 A C 0.096 177.620 177.584 -0.100 0.000 1.324 11 A CA -0.369 51.593 52.037 -0.125 0.000 0.983 11 A CB -0.586 18.277 19.000 -0.228 0.000 1.142 11 A HN 1.143 nan 8.150 nan 0.000 0.541 12 L N 3.650 124.842 121.223 -0.051 0.000 2.513 12 L HA 0.206 4.546 4.340 -0.000 0.000 0.272 12 L C 0.010 176.802 176.870 -0.131 0.000 1.187 12 L CA 0.367 55.169 54.840 -0.064 0.000 0.895 12 L CB -0.013 42.022 42.059 -0.039 0.000 1.147 12 L HN 0.598 nan 8.230 nan 0.000 0.483 13 L N 4.568 125.707 121.223 -0.140 0.000 2.439 13 L HA 0.229 4.568 4.340 -0.000 0.000 0.269 13 L C 0.573 177.303 176.870 -0.234 0.000 1.179 13 L CA 0.032 54.748 54.840 -0.206 0.000 0.828 13 L CB 0.430 42.392 42.059 -0.162 0.000 1.106 13 L HN 0.608 nan 8.230 nan 0.000 0.467 14 T N 3.661 118.017 114.554 -0.331 0.000 2.762 14 T HA 0.308 4.658 4.350 -0.000 0.000 0.303 14 T C -2.360 171.881 174.700 -0.765 0.000 0.977 14 T CA -1.219 60.596 62.100 -0.475 0.000 0.961 14 T CB 0.858 69.437 68.868 -0.482 0.000 0.944 14 T HN 0.275 nan 8.240 nan 0.000 0.481 15 P HA 0.379 nan 4.420 nan 0.000 0.271 15 P C -0.866 176.060 177.300 -0.623 0.000 1.216 15 P CA -0.288 62.539 63.100 -0.455 0.000 0.776 15 P CB 0.400 31.965 31.700 -0.225 0.000 0.881 16 F N 0.540 120.471 119.950 -0.032 0.000 2.603 16 F HA 0.377 4.904 4.527 -0.000 0.000 0.317 16 F C 0.624 176.411 175.800 -0.023 0.000 1.066 16 F CA -0.688 57.299 58.000 -0.022 0.000 0.941 16 F CB 1.023 40.016 39.000 -0.012 0.000 1.291 16 F HN 0.262 nan 8.300 nan 0.000 0.472 17 D N -0.573 119.945 120.400 0.197 0.000 2.529 17 D HA 0.226 4.866 4.640 -0.000 0.000 0.273 17 D C 0.382 176.726 176.300 0.073 0.000 1.197 17 D CA -0.451 53.606 54.000 0.095 0.000 1.070 17 D CB 0.396 41.235 40.800 0.064 0.000 1.134 17 D HN 0.582 nan 8.370 nan 0.000 0.590 18 Q N -1.485 118.337 119.800 0.036 0.000 2.291 18 Q HA -0.113 4.227 4.340 -0.000 0.000 0.205 18 Q C 1.097 177.105 176.000 0.013 0.000 0.970 18 Q CA 1.122 56.937 55.803 0.019 0.000 0.876 18 Q CB -0.073 28.671 28.738 0.009 0.000 0.935 18 Q HN 0.399 nan 8.270 nan 0.000 0.455 19 Q N -0.215 119.596 119.800 0.017 0.000 2.320 19 Q HA 0.042 4.382 4.340 -0.000 0.000 0.201 19 Q C -0.250 175.743 176.000 -0.011 0.000 0.910 19 Q CA 0.170 55.976 55.803 0.005 0.000 0.946 19 Q CB 0.525 29.269 28.738 0.009 0.000 1.062 19 Q HN 0.229 nan 8.270 nan 0.000 0.503 20 Q N -2.814 116.977 119.800 -0.014 0.000 2.324 20 Q HA -0.238 4.102 4.340 -0.000 0.000 0.200 20 Q C -0.183 175.784 176.000 -0.055 0.000 0.645 20 Q CA 0.522 56.261 55.803 -0.107 0.000 1.377 20 Q CB -2.059 26.576 28.738 -0.172 0.000 1.486 20 Q HN 0.419 nan 8.270 nan 0.000 0.796 21 A N 0.827 123.685 122.820 0.063 0.000 2.366 21 A HA 0.505 4.825 4.320 -0.000 0.000 0.249 21 A C 0.429 178.179 177.584 0.277 0.000 1.084 21 A CA -0.384 51.726 52.037 0.122 0.000 0.794 21 A CB 0.316 19.360 19.000 0.073 0.000 1.034 21 A HN 0.270 nan 8.150 nan 0.000 0.491 22 L N 1.258 122.639 121.223 0.264 0.000 2.540 22 L HA 0.028 4.367 4.340 -0.000 0.000 0.276 22 L C 0.283 177.198 176.870 0.076 0.000 1.212 22 L CA 0.080 55.032 54.840 0.186 0.000 0.893 22 L CB 0.173 42.282 42.059 0.083 0.000 1.138 22 L HN 0.689 nan 8.230 nan 0.000 0.491 23 D N 3.282 123.685 120.400 0.004 0.000 2.479 23 D HA 0.107 4.746 4.640 -0.000 0.000 0.218 23 D C 0.797 177.067 176.300 -0.050 0.000 1.131 23 D CA -0.228 53.763 54.000 -0.016 0.000 0.916 23 D CB 0.786 41.575 40.800 -0.018 0.000 1.022 23 D HN 0.381 nan 8.370 nan 0.000 0.515 24 K N 1.776 122.157 120.400 -0.033 0.000 2.097 24 K HA -0.086 4.234 4.320 -0.000 0.000 0.205 24 K C 1.879 178.456 176.600 -0.038 0.000 1.050 24 K CA 1.135 57.397 56.287 -0.041 0.000 0.938 24 K CB 0.116 32.598 32.500 -0.030 0.000 0.718 24 K HN 0.393 nan 8.250 nan 0.000 0.442 25 A N 1.127 123.931 122.820 -0.027 0.000 1.883 25 A HA -0.170 4.149 4.320 -0.000 0.000 0.217 25 A C 2.205 179.771 177.584 -0.030 0.000 1.186 25 A CA 1.939 53.962 52.037 -0.024 0.000 0.624 25 A CB -0.570 18.421 19.000 -0.015 0.000 0.822 25 A HN 0.174 nan 8.150 nan 0.000 0.444 26 S N -0.697 114.980 115.700 -0.038 0.000 2.423 26 S HA -0.089 4.380 4.470 -0.000 0.000 0.231 26 S C 1.799 176.363 174.600 -0.060 0.000 1.014 26 S CA 1.188 59.359 58.200 -0.048 0.000 0.965 26 S CB -0.351 62.818 63.200 -0.052 0.000 0.785 26 S HN 0.511 nan 8.310 nan 0.000 0.495 27 L N 2.205 123.385 121.223 -0.072 0.000 2.046 27 L HA -0.030 4.310 4.340 -0.000 0.000 0.208 27 L C 2.193 179.037 176.870 -0.043 0.000 1.077 27 L CA 1.710 56.505 54.840 -0.076 0.000 0.747 27 L CB -0.375 41.627 42.059 -0.094 0.000 0.896 27 L HN 0.103 nan 8.230 nan 0.000 0.432 28 R N -0.828 119.652 120.500 -0.034 0.000 2.081 28 R HA -0.147 4.192 4.340 -0.000 0.000 0.235 28 R C 2.485 178.786 176.300 0.001 0.000 1.131 28 R CA 1.583 57.672 56.100 -0.019 0.000 0.960 28 R CB -0.419 29.869 30.300 -0.020 0.000 0.856 28 R HN 0.354 nan 8.270 nan 0.000 0.436 29 R N 0.619 121.118 120.500 -0.002 0.000 2.073 29 R HA -0.144 4.196 4.340 -0.000 0.000 0.234 29 R C 2.275 178.609 176.300 0.056 0.000 1.134 29 R CA 1.231 57.340 56.100 0.016 0.000 0.952 29 R CB -0.315 29.976 30.300 -0.016 0.000 0.850 29 R HN 0.085 nan 8.270 nan 0.000 0.433 30 L N 0.371 121.612 121.223 0.030 0.000 2.083 30 L HA -0.121 4.218 4.340 -0.000 0.000 0.209 30 L C 1.942 178.887 176.870 0.126 0.000 1.083 30 L CA 1.511 56.396 54.840 0.075 0.000 0.752 30 L CB -0.293 41.771 42.059 0.009 0.000 0.899 30 L HN -0.028 nan 8.230 nan 0.000 0.433 31 V N -0.535 119.416 119.914 0.062 0.000 2.343 31 V HA -0.256 3.863 4.120 -0.000 0.000 0.247 31 V C 2.627 178.759 176.094 0.064 0.000 1.051 31 V CA 1.610 63.938 62.300 0.048 0.000 1.036 31 V CB -0.667 31.161 31.823 0.008 0.000 0.654 31 V HN 0.498 nan 8.190 nan 0.000 0.451 32 Q N -1.180 118.665 119.800 0.075 0.000 2.167 32 Q HA -0.126 4.214 4.340 -0.000 0.000 0.202 32 Q C 2.046 178.121 176.000 0.125 0.000 0.970 32 Q CA 1.433 57.282 55.803 0.076 0.000 0.855 32 Q CB -0.478 28.299 28.738 0.064 0.000 0.911 32 Q HN 0.657 nan 8.270 nan 0.000 0.438 33 F N 2.316 122.275 119.950 0.015 0.000 2.113 33 F HA -0.136 4.391 4.527 -0.001 0.000 0.297 33 F C 1.868 177.702 175.800 0.056 0.000 1.103 33 F CA 1.158 59.179 58.000 0.035 0.000 1.248 33 F CB -0.284 38.739 39.000 0.039 0.000 0.999 33 F HN 0.093 nan 8.300 nan 0.000 0.475 34 N N 0.784 119.531 118.700 0.079 0.000 2.149 34 N HA -0.212 4.528 4.740 -0.000 0.000 0.188 34 N C 2.056 177.540 175.510 -0.043 0.000 1.019 34 N CA 2.011 55.060 53.050 -0.002 0.000 0.857 34 N CB -0.317 38.209 38.487 0.065 0.000 0.997 34 N HN 0.369 nan 8.380 nan 0.000 0.426 35 I N 1.494 122.051 120.570 -0.021 0.000 2.162 35 I HA -0.238 3.932 4.170 -0.000 0.000 0.238 35 I C 2.216 178.301 176.117 -0.054 0.000 1.076 35 I CA 0.988 62.273 61.300 -0.025 0.000 1.353 35 I CB -0.318 37.676 38.000 -0.010 0.000 1.063 35 I HN 0.053 nan 8.210 nan 0.000 0.408 36 Q N 0.255 120.014 119.800 -0.069 0.000 2.308 36 Q HA -0.276 4.063 4.340 -0.000 0.000 0.209 36 Q C 2.133 178.037 176.000 -0.160 0.000 0.985 36 Q CA 1.256 57.002 55.803 -0.094 0.000 0.881 36 Q CB -0.143 28.555 28.738 -0.065 0.000 0.917 36 Q HN 0.548 nan 8.270 nan 0.000 0.443 37 Q N -1.169 118.502 119.800 -0.217 0.000 2.172 37 Q HA -0.059 4.280 4.340 -0.000 0.000 0.200 37 Q C 0.944 176.923 176.000 -0.036 0.000 0.964 37 Q CA 0.933 56.635 55.803 -0.169 0.000 0.855 37 Q CB 0.329 28.973 28.738 -0.158 0.000 0.918 37 Q HN 0.575 nan 8.270 nan 0.000 0.444 38 G N 0.658 109.440 108.800 -0.030 0.000 2.148 38 G HA2 -0.225 3.734 3.960 -0.000 0.000 0.203 38 G HA3 -0.225 3.734 3.960 -0.000 0.000 0.203 38 G C -0.060 174.855 174.900 0.023 0.000 0.993 38 G CA -0.101 45.001 45.100 0.003 0.000 0.661 38 G HN 0.272 nan 8.290 nan 0.000 0.518 39 I N 1.416 122.000 120.570 0.023 0.000 2.815 39 I HA 0.209 4.379 4.170 -0.000 0.000 0.291 39 I C 1.322 177.460 176.117 0.036 0.000 1.209 39 I CA 0.282 61.603 61.300 0.035 0.000 1.431 39 I CB 0.646 38.673 38.000 0.045 0.000 1.351 39 I HN 0.153 nan 8.210 nan 0.000 0.585 40 D N 4.702 125.131 120.400 0.049 0.000 2.183 40 D HA 0.125 4.765 4.640 -0.000 0.000 0.203 40 D C 0.614 176.948 176.300 0.056 0.000 0.969 40 D CA 1.254 55.288 54.000 0.057 0.000 0.842 40 D CB 0.007 40.856 40.800 0.082 0.000 0.957 40 D HN 0.675 nan 8.370 nan 0.000 0.484 41 G N -1.068 107.768 108.800 0.061 0.000 2.495 41 G HA2 0.538 4.498 3.960 -0.000 0.000 0.294 41 G HA3 0.538 4.498 3.960 -0.000 0.000 0.294 41 G C -1.934 172.998 174.900 0.054 0.000 1.397 41 G CA -0.807 44.325 45.100 0.052 0.000 0.790 41 G HN 0.031 nan 8.290 nan 0.000 0.486 42 L N 0.076 121.329 121.223 0.051 0.000 2.386 42 L HA 0.494 4.834 4.340 -0.000 0.000 0.271 42 L C -1.423 175.511 176.870 0.107 0.000 0.993 42 L CA -0.972 53.905 54.840 0.063 0.000 0.819 42 L CB 2.629 44.713 42.059 0.042 0.000 1.294 42 L HN 0.638 nan 8.230 nan 0.000 0.414 43 Y N 3.404 123.665 120.300 -0.067 0.000 2.417 43 Y HA 0.537 5.087 4.550 -0.001 0.000 0.336 43 Y C -0.662 175.201 175.900 -0.062 0.000 0.961 43 Y CA -0.671 57.377 58.100 -0.088 0.000 1.215 43 Y CB 1.086 39.413 38.460 -0.222 0.000 1.120 43 Y HN 0.218 nan 8.280 nan 0.000 0.499 44 V N 5.492 125.289 119.914 -0.196 0.000 2.427 44 V HA 0.523 4.643 4.120 -0.000 0.000 0.286 44 V C 0.768 176.736 176.094 -0.210 0.000 1.034 44 V CA -0.188 62.042 62.300 -0.116 0.000 0.893 44 V CB 0.951 32.804 31.823 0.051 0.000 0.982 44 V HN 1.040 nan 8.190 nan 0.000 0.452 45 G N 3.402 112.112 108.800 -0.150 0.000 2.198 45 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.257 45 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.257 45 G C 0.451 175.306 174.900 -0.074 0.000 1.042 45 G CA 0.164 45.187 45.100 -0.128 0.000 0.791 45 G HN 1.309 nan 8.290 nan 0.000 0.502 46 G N -0.780 107.935 108.800 -0.142 0.000 2.574 46 G HA2 0.574 4.533 3.960 -0.000 0.000 0.248 46 G HA3 0.574 4.533 3.960 -0.000 0.000 0.248 46 G C 1.300 176.094 174.900 -0.177 0.000 1.422 46 G CA 0.890 45.866 45.100 -0.207 0.000 1.051 46 G HN 0.575 nan 8.290 nan 0.000 0.560 47 S N -0.757 114.949 115.700 0.010 0.000 2.356 47 S HA -0.129 4.341 4.470 -0.000 0.000 0.223 47 S C 2.572 177.087 174.600 -0.141 0.000 1.032 47 S CA 1.961 60.254 58.200 0.156 0.000 1.005 47 S CB -0.470 62.947 63.200 0.361 0.000 0.867 47 S HN 0.585 nan 8.310 nan 0.000 0.449 48 T N 1.264 115.646 114.554 -0.286 0.000 2.833 48 T HA -0.037 4.313 4.350 -0.000 0.000 0.269 48 T C 1.784 176.026 174.700 -0.763 0.000 1.054 48 T CA 1.253 62.868 62.100 -0.809 0.000 1.135 48 T CB -0.518 68.134 68.868 -0.359 0.000 0.869 48 T HN 0.532 nan 8.240 nan 0.000 0.466 49 G N 0.424 108.987 108.800 -0.395 0.000 2.956 49 G HA2 0.107 4.066 3.960 -0.000 0.000 0.207 49 G HA3 0.107 4.066 3.960 -0.000 0.000 0.207 49 G C 0.153 174.919 174.900 -0.222 0.000 1.162 49 G CA -0.091 44.832 45.100 -0.296 0.000 0.796 49 G HN 0.599 nan 8.290 nan 0.000 0.527 50 E N -1.630 118.437 120.200 -0.221 0.000 2.513 50 E HA -0.289 4.061 4.350 -0.000 0.000 0.257 50 E C 1.717 178.296 176.600 -0.034 0.000 1.098 50 E CA 0.046 56.445 56.400 -0.001 0.000 0.752 50 E CB -1.503 28.317 29.700 0.201 0.000 1.324 50 E HN 0.498 nan 8.360 nan 0.000 0.403 51 A N -0.048 122.607 122.820 -0.274 0.000 1.927 51 A HA -0.188 4.132 4.320 -0.000 0.000 0.220 51 A C 1.442 178.802 177.584 -0.374 0.000 1.185 51 A CA 1.844 53.615 52.037 -0.442 0.000 0.639 51 A CB -0.462 18.067 19.000 -0.785 0.000 0.820 51 A HN 0.334 nan 8.150 nan 0.000 0.451 52 F N -0.680 119.390 119.950 0.201 0.000 2.804 52 F HA 0.184 4.711 4.527 -0.000 0.000 0.303 52 F C 1.384 177.275 175.800 0.153 0.000 1.154 52 F CA 0.528 58.652 58.000 0.207 0.000 1.401 52 F CB -0.012 39.139 39.000 0.251 0.000 1.106 52 F HN 0.137 nan 8.300 nan 0.000 0.568 53 V N -3.154 116.884 119.914 0.207 0.000 3.070 53 V HA 0.368 4.487 4.120 -0.000 0.000 0.345 53 V C -0.053 176.091 176.094 0.083 0.000 1.403 53 V CA -0.307 62.075 62.300 0.137 0.000 1.155 53 V CB -0.712 31.189 31.823 0.131 0.000 1.140 53 V HN 0.142 nan 8.190 nan 0.000 0.505 54 Q N 1.236 121.091 119.800 0.092 0.000 2.399 54 Q HA 0.665 5.005 4.340 -0.000 0.000 0.276 54 Q C 0.096 176.133 176.000 0.062 0.000 1.098 54 Q CA -0.298 55.551 55.803 0.077 0.000 0.827 54 Q CB 2.423 31.218 28.738 0.095 0.000 1.386 54 Q HN 0.610 nan 8.270 nan 0.000 0.443 55 S N 0.330 116.060 115.700 0.050 0.000 2.624 55 S HA 0.225 4.695 4.470 -0.000 0.000 0.263 55 S C 1.114 175.732 174.600 0.030 0.000 1.287 55 S CA -0.547 57.677 58.200 0.039 0.000 0.990 55 S CB 0.376 63.595 63.200 0.031 0.000 0.950 55 S HN 0.657 nan 8.310 nan 0.000 0.561 56 L N 0.945 122.181 121.223 0.022 0.000 2.083 56 L HA -0.078 4.262 4.340 -0.000 0.000 0.209 56 L C 3.073 179.951 176.870 0.013 0.000 1.083 56 L CA 1.503 56.347 54.840 0.008 0.000 0.752 56 L CB -0.989 41.070 42.059 -0.000 0.000 0.899 56 L HN 0.901 nan 8.230 nan 0.000 0.433 57 S N 0.013 115.725 115.700 0.020 0.000 2.356 57 S HA -0.222 4.248 4.470 -0.000 0.000 0.223 57 S C 1.854 176.473 174.600 0.030 0.000 1.032 57 S CA 1.669 59.885 58.200 0.027 0.000 1.005 57 S CB -0.090 63.125 63.200 0.025 0.000 0.867 57 S HN 0.449 nan 8.310 nan 0.000 0.449 58 E N 0.371 120.591 120.200 0.034 0.000 2.077 58 E HA -0.129 4.220 4.350 -0.000 0.000 0.193 58 E C 2.505 179.120 176.600 0.025 0.000 0.989 58 E CA 1.135 57.560 56.400 0.042 0.000 0.800 58 E CB -0.117 29.628 29.700 0.074 0.000 0.746 58 E HN 0.472 nan 8.360 nan 0.000 0.452 59 R N 0.783 121.291 120.500 0.013 0.000 2.081 59 R HA -0.151 4.189 4.340 -0.000 0.000 0.235 59 R C 2.254 178.550 176.300 -0.008 0.000 1.131 59 R CA 1.389 57.479 56.100 -0.016 0.000 0.960 59 R CB -0.196 30.081 30.300 -0.038 0.000 0.856 59 R HN 0.222 nan 8.270 nan 0.000 0.436 60 E N 0.675 120.893 120.200 0.030 0.000 2.077 60 E HA -0.231 4.118 4.350 -0.000 0.000 0.193 60 E C 2.144 178.772 176.600 0.047 0.000 0.989 60 E CA 1.213 57.682 56.400 0.115 0.000 0.800 60 E CB 0.031 29.817 29.700 0.143 0.000 0.746 60 E HN 0.387 nan 8.360 nan 0.000 0.452 61 Q N 0.033 119.835 119.800 0.004 0.000 2.124 61 Q HA -0.140 4.200 4.340 -0.000 0.000 0.202 61 Q C 2.290 178.240 176.000 -0.083 0.000 0.977 61 Q CA 1.204 56.981 55.803 -0.044 0.000 0.850 61 Q CB 0.093 28.821 28.738 -0.016 0.000 0.901 61 Q HN 0.152 nan 8.270 nan 0.000 0.429 62 V N 0.817 120.697 119.914 -0.058 0.000 2.323 62 V HA -0.227 3.892 4.120 -0.000 0.000 0.244 62 V C 2.148 178.212 176.094 -0.051 0.000 1.041 62 V CA 1.333 63.594 62.300 -0.065 0.000 1.025 62 V CB -0.430 31.352 31.823 -0.068 0.000 0.656 62 V HN 0.339 nan 8.190 nan 0.000 0.451 63 L N -0.024 121.177 121.223 -0.037 0.000 2.012 63 L HA -0.265 4.074 4.340 -0.000 0.000 0.210 63 L C 2.602 179.458 176.870 -0.023 0.000 1.073 63 L CA 2.269 57.141 54.840 0.054 0.000 0.748 63 L CB -0.615 41.454 42.059 0.016 0.000 0.891 63 L HN 0.445 nan 8.230 nan 0.000 0.431 64 E N 0.717 120.608 120.200 -0.515 0.000 2.058 64 E HA -0.255 4.095 4.350 -0.000 0.000 0.194 64 E C 2.259 178.673 176.600 -0.310 0.000 0.997 64 E CA 1.523 57.428 56.400 -0.825 0.000 0.801 64 E CB -0.081 29.094 29.700 -0.876 0.000 0.746 64 E HN 0.459 nan 8.360 nan 0.000 0.450 65 I N 0.212 120.668 120.570 -0.190 0.000 2.252 65 I HA -0.236 3.933 4.170 -0.000 0.000 0.245 65 I C 2.343 178.414 176.117 -0.076 0.000 1.102 65 I CA 0.564 61.797 61.300 -0.113 0.000 1.385 65 I CB -0.077 37.871 38.000 -0.086 0.000 1.064 65 I HN 0.073 nan 8.210 nan 0.000 0.414 66 V N 1.044 120.935 119.914 -0.039 0.000 2.343 66 V HA -0.312 3.807 4.120 -0.000 0.000 0.247 66 V C 2.734 178.770 176.094 -0.097 0.000 1.051 66 V CA 2.019 64.303 62.300 -0.027 0.000 1.036 66 V CB -1.072 30.785 31.823 0.056 0.000 0.654 66 V HN 0.498 nan 8.190 nan 0.000 0.451 67 A N -0.394 122.356 122.820 -0.116 0.000 1.883 67 A HA -0.284 4.036 4.320 -0.000 0.000 0.217 67 A C 2.168 179.674 177.584 -0.130 0.000 1.186 67 A CA 2.072 53.980 52.037 -0.215 0.000 0.624 67 A CB -0.574 18.367 19.000 -0.099 0.000 0.822 67 A HN 0.619 nan 8.150 nan 0.000 0.444 68 E N -0.548 119.594 120.200 -0.096 0.000 2.097 68 E HA -0.213 4.137 4.350 -0.000 0.000 0.196 68 E C 1.975 178.538 176.600 -0.062 0.000 1.000 68 E CA 1.388 57.746 56.400 -0.070 0.000 0.804 68 E CB -0.110 29.548 29.700 -0.069 0.000 0.740 68 E HN 0.561 nan 8.360 nan 0.000 0.454 69 E N -0.783 119.379 120.200 -0.065 0.000 2.216 69 E HA -0.051 4.299 4.350 -0.000 0.000 0.192 69 E C 1.345 177.912 176.600 -0.054 0.000 0.988 69 E CA 0.935 57.305 56.400 -0.049 0.000 0.834 69 E CB 0.421 30.098 29.700 -0.040 0.000 0.772 69 E HN 0.244 nan 8.360 nan 0.000 0.479 70 A N 0.308 123.078 122.820 -0.083 0.000 2.340 70 A HA 0.084 4.403 4.320 -0.000 0.000 0.213 70 A C 1.017 178.535 177.584 -0.111 0.000 1.299 70 A CA -0.329 51.655 52.037 -0.088 0.000 0.994 70 A CB 0.295 19.237 19.000 -0.097 0.000 1.132 70 A HN -0.046 nan 8.150 nan 0.000 0.519 71 K N 0.604 120.920 120.400 -0.140 0.000 2.511 71 K HA 0.235 4.555 4.320 -0.000 0.000 0.280 71 K C 1.238 177.788 176.600 -0.082 0.000 1.008 71 K CA 1.175 57.376 56.287 -0.143 0.000 1.050 71 K CB -0.078 32.341 32.500 -0.134 0.000 0.889 71 K HN 0.945 nan 8.250 nan 0.000 0.484 72 G N 3.641 112.399 108.800 -0.070 0.000 2.245 72 G HA2 -0.334 3.625 3.960 -0.000 0.000 0.264 72 G HA3 -0.334 3.625 3.960 -0.000 0.000 0.264 72 G C 0.772 175.653 174.900 -0.032 0.000 0.985 72 G CA 0.837 45.913 45.100 -0.040 0.000 0.625 72 G HN 0.735 nan 8.290 nan 0.000 0.536 73 K N -0.214 120.163 120.400 -0.039 0.000 2.214 73 K HA 0.441 4.760 4.320 -0.000 0.000 0.201 73 K C 1.413 178.000 176.600 -0.021 0.000 1.049 73 K CA 1.222 57.493 56.287 -0.027 0.000 0.978 73 K CB 0.367 32.850 32.500 -0.029 0.000 0.842 73 K HN 0.723 nan 8.250 nan 0.000 0.474 74 I N -1.973 118.579 120.570 -0.029 0.000 3.174 74 I HA 0.411 4.581 4.170 -0.000 0.000 0.313 74 I C -1.063 175.041 176.117 -0.023 0.000 1.155 74 I CA -1.424 59.867 61.300 -0.014 0.000 0.977 74 I CB 1.670 39.665 38.000 -0.008 0.000 1.248 74 I HN -0.302 nan 8.210 nan 0.000 0.453 75 K N 2.725 123.128 120.400 0.005 0.000 2.270 75 K HA 0.545 4.865 4.320 -0.000 0.000 0.276 75 K C -0.983 175.616 176.600 -0.002 0.000 1.023 75 K CA -0.289 56.006 56.287 0.013 0.000 0.955 75 K CB 1.309 33.845 32.500 0.061 0.000 0.975 75 K HN 0.533 nan 8.250 nan 0.000 0.471 76 L N 4.535 125.743 121.223 -0.025 0.000 2.376 76 L HA 0.508 4.848 4.340 -0.000 0.000 0.275 76 L C -0.313 176.688 176.870 0.218 0.000 0.987 76 L CA -0.651 54.166 54.840 -0.038 0.000 0.828 76 L CB 1.246 43.005 42.059 -0.499 0.000 1.249 76 L HN 0.414 nan 8.230 nan 0.000 0.409 77 I N 2.843 123.583 120.570 0.283 0.000 2.389 77 I HA 0.480 4.649 4.170 -0.000 0.000 0.288 77 I C 0.208 176.366 176.117 0.069 0.000 0.999 77 I CA -0.521 60.913 61.300 0.223 0.000 1.129 77 I CB 2.076 40.164 38.000 0.147 0.000 1.288 77 I HN 0.616 nan 8.210 nan 0.000 0.444 78 A N 4.707 127.463 122.820 -0.107 0.000 2.316 78 A HA 0.282 4.601 4.320 -0.000 0.000 0.311 78 A C -0.390 176.953 177.584 -0.402 0.000 1.339 78 A CA -0.288 51.451 52.037 -0.497 0.000 0.960 78 A CB -0.389 18.070 19.000 -0.901 0.000 1.152 78 A HN 0.783 nan 8.150 nan 0.000 0.547 79 H N 2.751 121.482 119.070 -0.566 0.000 3.015 79 H HA 0.308 4.863 4.556 -0.001 0.000 0.268 79 H C 0.730 175.925 175.328 -0.222 0.000 1.113 79 H CA 0.534 56.334 56.048 -0.414 0.000 1.479 79 H CB 0.802 30.286 29.762 -0.462 0.000 1.493 79 H HN 0.459 nan 8.280 nan 0.000 0.486 80 V N 2.423 121.963 119.914 -0.625 0.000 3.578 80 V HA 0.453 4.573 4.120 -0.000 0.000 0.290 80 V C 1.137 176.974 176.094 -0.429 0.000 1.376 80 V CA 0.129 62.164 62.300 -0.441 0.000 1.083 80 V CB -0.163 31.487 31.823 -0.289 0.000 0.911 80 V HN 0.754 nan 8.190 nan 0.000 0.433 81 G N -0.213 108.137 108.800 -0.750 0.000 2.406 81 G HA2 0.441 4.401 3.960 -0.000 0.000 0.251 81 G HA3 0.441 4.401 3.960 -0.000 0.000 0.251 81 G C -0.370 174.638 174.900 0.179 0.000 1.271 81 G CA 0.315 45.324 45.100 -0.152 0.000 0.859 81 G HN 0.531 nan 8.290 nan 0.000 0.540 82 C N 0.784 120.199 119.300 0.190 0.000 3.213 82 C HA 0.403 4.863 4.460 -0.000 0.000 0.319 82 C C 1.729 176.747 174.990 0.046 0.000 1.386 82 C CA -0.557 58.586 59.018 0.209 0.000 1.494 82 C CB 1.402 29.207 27.740 0.108 0.000 1.905 82 C HN 0.543 nan 8.230 nan 0.000 0.456 83 V N 1.247 121.080 119.914 -0.134 0.000 2.270 83 V HA -0.098 4.022 4.120 -0.000 0.000 0.245 83 V C 1.457 177.499 176.094 -0.087 0.000 1.043 83 V CA 2.225 64.377 62.300 -0.247 0.000 1.014 83 V CB -0.493 31.167 31.823 -0.272 0.000 0.645 83 V HN 0.920 nan 8.190 nan 0.000 0.447 84 S N -0.012 115.679 115.700 -0.015 0.000 2.537 84 S HA -0.032 4.438 4.470 -0.000 0.000 0.286 84 S C 1.364 175.980 174.600 0.027 0.000 1.299 84 S CA 0.375 58.573 58.200 -0.003 0.000 1.067 84 S CB 1.084 64.282 63.200 -0.003 0.000 0.864 84 S HN 0.531 nan 8.310 nan 0.000 0.494 85 T N 5.483 120.037 114.554 0.000 0.000 2.777 85 T HA -0.048 4.302 4.350 -0.000 0.000 0.266 85 T C 2.185 176.791 174.700 -0.157 0.000 1.040 85 T CA 1.344 63.358 62.100 -0.145 0.000 1.141 85 T CB -0.702 68.064 68.868 -0.170 0.000 0.868 85 T HN 0.811 nan 8.240 nan 0.000 0.444 86 A N 1.908 124.669 122.820 -0.099 0.000 1.883 86 A HA -0.189 4.131 4.320 -0.000 0.000 0.217 86 A C 2.247 179.782 177.584 -0.082 0.000 1.186 86 A CA 1.767 53.752 52.037 -0.087 0.000 0.624 86 A CB -0.651 18.313 19.000 -0.060 0.000 0.822 86 A HN 0.573 nan 8.150 nan 0.000 0.444 87 E N -0.125 120.039 120.200 -0.060 0.000 2.077 87 E HA -0.133 4.217 4.350 -0.000 0.000 0.193 87 E C 2.345 178.900 176.600 -0.075 0.000 0.989 87 E CA 1.376 57.747 56.400 -0.049 0.000 0.800 87 E CB -0.181 29.510 29.700 -0.015 0.000 0.746 87 E HN 0.611 nan 8.360 nan 0.000 0.452 88 S N 1.007 116.649 115.700 -0.097 0.000 2.368 88 S HA -0.203 4.266 4.470 -0.000 0.000 0.225 88 S C 1.943 176.439 174.600 -0.173 0.000 1.030 88 S CA 1.007 59.120 58.200 -0.145 0.000 0.999 88 S CB -0.187 62.890 63.200 -0.205 0.000 0.844 88 S HN 0.269 nan 8.310 nan 0.000 0.459 89 Q N 0.794 120.490 119.800 -0.173 0.000 2.084 89 Q HA -0.191 4.148 4.340 -0.000 0.000 0.202 89 Q C 2.463 178.387 176.000 -0.126 0.000 0.978 89 Q CA 1.295 57.007 55.803 -0.152 0.000 0.844 89 Q CB -0.213 28.440 28.738 -0.141 0.000 0.898 89 Q HN 0.592 nan 8.270 nan 0.000 0.426 90 Q N 0.611 120.346 119.800 -0.107 0.000 2.045 90 Q HA -0.211 4.129 4.340 -0.000 0.000 0.206 90 Q C 2.076 178.006 176.000 -0.117 0.000 0.991 90 Q CA 1.372 57.117 55.803 -0.096 0.000 0.851 90 Q CB -0.110 28.585 28.738 -0.071 0.000 0.911 90 Q HN 0.393 nan 8.270 nan 0.000 0.418 91 L N 0.015 121.164 121.223 -0.123 0.000 2.141 91 L HA -0.148 4.192 4.340 -0.000 0.000 0.209 91 L C 2.578 179.334 176.870 -0.190 0.000 1.094 91 L CA 0.756 55.507 54.840 -0.149 0.000 0.763 91 L CB -0.642 41.326 42.059 -0.152 0.000 0.908 91 L HN 0.284 nan 8.230 nan 0.000 0.437 92 A N 0.446 123.161 122.820 -0.176 0.000 1.883 92 A HA -0.217 4.103 4.320 -0.000 0.000 0.217 92 A C 2.553 180.038 177.584 -0.164 0.000 1.186 92 A CA 1.951 53.888 52.037 -0.166 0.000 0.624 92 A CB -0.746 18.169 19.000 -0.142 0.000 0.822 92 A HN 0.395 nan 8.150 nan 0.000 0.444 93 A N -0.962 121.764 122.820 -0.157 0.000 1.969 93 A HA -0.014 4.306 4.320 -0.000 0.000 0.218 93 A C 2.428 179.871 177.584 -0.235 0.000 1.169 93 A CA 1.978 53.921 52.037 -0.157 0.000 0.635 93 A CB -0.687 18.235 19.000 -0.129 0.000 0.810 93 A HN 0.449 nan 8.150 nan 0.000 0.445 94 S N -0.202 115.325 115.700 -0.288 0.000 2.345 94 S HA 0.020 4.490 4.470 -0.000 0.000 0.219 94 S C 2.389 176.588 174.600 -0.668 0.000 1.031 94 S CA 1.038 58.932 58.200 -0.511 0.000 0.984 94 S CB -0.533 62.475 63.200 -0.320 0.000 0.874 94 S HN 0.809 nan 8.310 nan 0.000 0.451 95 A N 1.838 124.432 122.820 -0.377 0.000 1.927 95 A HA -0.283 4.037 4.320 -0.000 0.000 0.220 95 A C 1.984 179.530 177.584 -0.062 0.000 1.185 95 A CA 2.411 54.273 52.037 -0.292 0.000 0.639 95 A CB -0.622 18.155 19.000 -0.372 0.000 0.820 95 A HN 0.450 nan 8.150 nan 0.000 0.451 96 K N -0.277 120.048 120.400 -0.125 0.000 2.031 96 K HA -0.056 4.264 4.320 -0.000 0.000 0.205 96 K C 2.115 178.673 176.600 -0.070 0.000 1.049 96 K CA 1.495 57.752 56.287 -0.050 0.000 0.939 96 K CB -0.324 32.134 32.500 -0.069 0.000 0.717 96 K HN 0.432 nan 8.250 nan 0.000 0.438 97 R N -0.793 119.579 120.500 -0.212 0.000 2.139 97 R HA -0.168 4.172 4.340 -0.000 0.000 0.243 97 R C 1.493 177.758 176.300 -0.059 0.000 1.145 97 R CA 1.694 57.666 56.100 -0.213 0.000 0.976 97 R CB -0.379 29.693 30.300 -0.379 0.000 0.866 97 R HN 0.326 nan 8.270 nan 0.000 0.449 98 Y N -0.751 119.618 120.300 0.116 0.000 2.466 98 Y HA 0.264 4.813 4.550 -0.001 0.000 0.272 98 Y C 1.467 177.456 175.900 0.150 0.000 1.169 98 Y CA -0.004 58.193 58.100 0.162 0.000 1.285 98 Y CB -0.092 38.538 38.460 0.284 0.000 1.078 98 Y HN 0.219 nan 8.280 nan 0.000 0.523 99 G N -0.025 108.917 108.800 0.236 0.000 2.212 99 G HA2 -0.302 3.657 3.960 -0.000 0.000 0.255 99 G HA3 -0.302 3.657 3.960 -0.000 0.000 0.255 99 G C -0.144 174.819 174.900 0.106 0.000 1.062 99 G CA -0.460 44.719 45.100 0.131 0.000 0.815 99 G HN 0.166 nan 8.290 nan 0.000 0.497 100 F N 0.586 120.563 119.950 0.046 0.000 2.496 100 F HA 0.252 4.779 4.527 -0.000 0.000 0.344 100 F C 1.740 177.555 175.800 0.026 0.000 1.155 100 F CA 0.276 58.297 58.000 0.034 0.000 1.302 100 F CB 0.601 39.616 39.000 0.025 0.000 1.159 100 F HN 0.115 nan 8.300 nan 0.000 0.595 101 D N 1.232 121.711 120.400 0.132 0.000 2.234 101 D HA 0.128 4.768 4.640 -0.000 0.000 0.205 101 D C 0.380 176.763 176.300 0.139 0.000 0.962 101 D CA 0.926 54.989 54.000 0.105 0.000 0.855 101 D CB 0.268 41.107 40.800 0.066 0.000 0.951 101 D HN 0.400 nan 8.370 nan 0.000 0.500 102 A N 0.188 123.121 122.820 0.189 0.000 2.609 102 A HA 0.554 4.874 4.320 -0.000 0.000 0.291 102 A C -0.734 176.924 177.584 0.122 0.000 1.096 102 A CA -0.695 51.434 52.037 0.153 0.000 0.684 102 A CB 1.524 20.622 19.000 0.163 0.000 1.282 102 A HN -0.046 nan 8.150 nan 0.000 0.412 103 V N -1.840 118.117 119.914 0.072 0.000 3.103 103 V HA 1.000 5.119 4.120 -0.000 0.000 0.318 103 V C -0.069 176.067 176.094 0.070 0.000 1.114 103 V CA -0.265 62.036 62.300 0.002 0.000 1.020 103 V CB 1.516 33.314 31.823 -0.042 0.000 1.085 103 V HN 1.673 nan 8.190 nan 0.000 0.446 104 S N 0.206 115.935 115.700 0.047 0.000 2.550 104 S HA 0.881 5.351 4.470 -0.000 0.000 0.270 104 S C -0.957 173.778 174.600 0.226 0.000 1.145 104 S CA 0.085 58.420 58.200 0.225 0.000 0.852 104 S CB 1.634 65.039 63.200 0.340 0.000 1.119 104 S HN 2.276 nan 8.310 nan 0.000 0.465 105 A N 2.401 125.487 122.820 0.443 0.000 2.459 105 A HA 0.702 5.021 4.320 -0.000 0.000 0.296 105 A C -0.513 177.475 177.584 0.672 0.000 1.039 105 A CA -0.539 51.740 52.037 0.402 0.000 0.698 105 A CB 1.397 20.460 19.000 0.105 0.000 1.261 105 A HN 1.165 nan 8.150 nan 0.000 0.405 106 V N 2.771 123.164 119.914 0.797 0.000 2.872 106 V HA 0.369 4.489 4.120 -0.000 0.000 0.307 106 V C 1.105 177.400 176.094 0.335 0.000 1.072 106 V CA 0.807 63.373 62.300 0.443 0.000 1.148 106 V CB 1.118 33.155 31.823 0.356 0.000 0.954 106 V HN 1.339 nan 8.190 nan 0.000 0.490 107 T N 7.006 121.714 114.554 0.258 0.000 2.831 107 T HA 0.158 4.507 4.350 -0.000 0.000 0.291 107 T C -2.332 172.507 174.700 0.233 0.000 0.981 107 T CA -0.952 61.275 62.100 0.212 0.000 1.174 107 T CB 0.415 69.301 68.868 0.029 0.000 0.929 107 T HN 0.688 nan 8.240 nan 0.000 0.532 108 P HA 0.183 nan 4.420 nan 0.000 0.265 108 P C -0.383 177.113 177.300 0.327 0.000 1.193 108 P CA -0.227 62.877 63.100 0.006 0.000 0.765 108 P CB 0.183 31.568 31.700 -0.525 0.000 0.823 109 F N 1.226 121.307 119.950 0.218 0.000 2.746 109 F HA 0.563 5.089 4.527 -0.001 0.000 0.378 109 F C 1.442 177.339 175.800 0.162 0.000 1.165 109 F CA -1.265 56.823 58.000 0.145 0.000 1.089 109 F CB 0.019 39.012 39.000 -0.011 0.000 1.439 109 F HN 0.434 nan 8.300 nan 0.000 0.516 110 Y N -1.050 119.354 120.300 0.172 0.000 2.750 110 Y HA -0.387 4.163 4.550 -0.000 0.000 0.477 110 Y C -0.448 175.272 175.900 -0.299 0.000 1.138 110 Y CA 1.477 59.507 58.100 -0.117 0.000 2.829 110 Y CB -1.669 36.614 38.460 -0.294 0.000 1.073 110 Y HN 0.566 nan 8.280 nan 0.000 0.590 111 Y N 4.037 124.265 120.300 -0.120 0.000 2.346 111 Y HA 0.368 4.917 4.550 -0.001 0.000 0.330 111 Y C -1.938 173.523 175.900 -0.731 0.000 1.178 111 Y CA -2.039 55.770 58.100 -0.486 0.000 1.331 111 Y CB -0.204 37.838 38.460 -0.696 0.000 1.253 111 Y HN -0.012 nan 8.280 nan 0.000 0.529 112 P HA 0.139 nan 4.420 nan 0.000 0.276 112 P C -1.187 175.820 177.300 -0.487 0.000 1.235 112 P CA 0.109 63.027 63.100 -0.303 0.000 0.772 112 P CB 0.296 31.910 31.700 -0.143 0.000 0.871 113 F N 0.281 120.215 119.950 -0.027 0.000 2.522 113 F HA 0.413 4.940 4.527 0.000 0.000 0.324 113 F C 1.157 176.903 175.800 -0.091 0.000 1.077 113 F CA -0.707 57.191 58.000 -0.170 0.000 0.944 113 F CB 1.266 39.979 39.000 -0.479 0.000 1.175 113 F HN 0.180 nan 8.300 nan 0.000 0.468 114 S N 1.841 117.627 115.700 0.143 0.000 2.600 114 S HA 0.115 4.585 4.470 -0.000 0.000 0.265 114 S C 0.925 175.685 174.600 0.267 0.000 1.325 114 S CA -0.375 57.932 58.200 0.179 0.000 1.002 114 S CB 0.336 63.614 63.200 0.130 0.000 0.921 114 S HN 0.597 nan 8.310 nan 0.000 0.554 115 F N 1.299 121.367 119.950 0.196 0.000 2.171 115 F HA -0.031 4.496 4.527 -0.001 0.000 0.300 115 F C 2.378 178.291 175.800 0.188 0.000 1.090 115 F CA 2.097 60.240 58.000 0.238 0.000 1.293 115 F CB -0.631 38.461 39.000 0.153 0.000 1.013 115 F HN 0.942 nan 8.300 nan 0.000 0.486 116 E N 0.084 120.317 120.200 0.055 0.000 2.077 116 E HA -0.225 4.125 4.350 -0.000 0.000 0.193 116 E C 2.051 178.607 176.600 -0.074 0.000 0.989 116 E CA 1.640 58.007 56.400 -0.055 0.000 0.800 116 E CB -0.236 29.487 29.700 0.038 0.000 0.746 116 E HN 0.587 nan 8.360 nan 0.000 0.452 117 E N -0.812 119.363 120.200 -0.042 0.000 2.110 117 E HA -0.215 4.135 4.350 -0.000 0.000 0.193 117 E C 1.953 178.445 176.600 -0.180 0.000 0.988 117 E CA 1.318 57.655 56.400 -0.105 0.000 0.804 117 E CB -0.154 29.503 29.700 -0.072 0.000 0.745 117 E HN 0.492 nan 8.360 nan 0.000 0.458 118 H N -0.309 118.718 119.070 -0.071 0.000 2.270 118 H HA -0.124 4.432 4.556 -0.001 0.000 0.299 118 H C 2.393 177.731 175.328 0.017 0.000 1.077 118 H CA 1.552 57.575 56.048 -0.042 0.000 1.294 118 H CB -0.250 29.543 29.762 0.052 0.000 1.371 118 H HN 0.164 nan 8.280 nan 0.000 0.491 119 C N 0.745 119.994 119.300 -0.085 0.000 2.375 119 C HA -0.212 4.248 4.460 -0.000 0.000 0.274 119 C C 2.415 177.426 174.990 0.035 0.000 1.190 119 C CA 1.361 60.313 59.018 -0.110 0.000 1.775 119 C CB -0.559 26.967 27.740 -0.355 0.000 2.067 119 C HN 0.646 nan 8.230 nan 0.000 0.463 120 D N -1.121 119.275 120.400 -0.006 0.000 2.084 120 D HA -0.130 4.510 4.640 -0.000 0.000 0.194 120 D C 1.721 178.025 176.300 0.007 0.000 0.990 120 D CA 1.638 55.635 54.000 -0.006 0.000 0.826 120 D CB -0.789 39.990 40.800 -0.035 0.000 0.971 120 D HN 0.676 nan 8.370 nan 0.000 0.453 121 H N -0.579 118.420 119.070 -0.118 0.000 2.330 121 H HA -0.242 4.314 4.556 -0.000 0.000 0.290 121 H C 1.831 177.038 175.328 -0.201 0.000 1.111 121 H CA 2.031 57.953 56.048 -0.211 0.000 1.226 121 H CB -0.305 29.265 29.762 -0.320 0.000 1.355 121 H HN 0.225 nan 8.280 nan 0.000 0.485 122 Y N -0.095 120.225 120.300 0.033 0.000 2.263 122 Y HA -0.043 4.507 4.550 -0.001 0.000 0.292 122 Y C 2.804 178.677 175.900 -0.045 0.000 1.130 122 Y CA 1.207 59.306 58.100 -0.001 0.000 1.179 122 Y CB -0.100 38.396 38.460 0.060 0.000 0.998 122 Y HN 0.114 nan 8.280 nan 0.000 0.532 123 R N -0.220 120.342 120.500 0.103 0.000 2.081 123 R HA -0.167 4.173 4.340 -0.000 0.000 0.235 123 R C 2.472 178.759 176.300 -0.021 0.000 1.131 123 R CA 1.256 57.377 56.100 0.035 0.000 0.960 123 R CB -0.598 29.712 30.300 0.018 0.000 0.856 123 R HN 0.311 nan 8.270 nan 0.000 0.436 124 A N 0.801 123.577 122.820 -0.074 0.000 1.969 124 A HA -0.101 4.219 4.320 -0.000 0.000 0.218 124 A C 2.070 179.570 177.584 -0.140 0.000 1.169 124 A CA 1.136 53.104 52.037 -0.115 0.000 0.635 124 A CB -0.333 18.575 19.000 -0.155 0.000 0.810 124 A HN 0.193 nan 8.150 nan 0.000 0.445 125 I N -0.737 119.727 120.570 -0.177 0.000 2.500 125 I HA -0.125 4.045 4.170 -0.000 0.000 0.252 125 I C 2.082 178.158 176.117 -0.068 0.000 1.142 125 I CA 0.747 61.950 61.300 -0.161 0.000 1.451 125 I CB -0.171 37.690 38.000 -0.230 0.000 1.093 125 I HN 0.243 nan 8.210 nan 0.000 0.430 126 I N 0.586 121.146 120.570 -0.016 0.000 2.361 126 I HA -0.294 3.876 4.170 -0.000 0.000 0.251 126 I C 2.331 178.443 176.117 -0.008 0.000 1.133 126 I CA 1.255 62.563 61.300 0.014 0.000 1.413 126 I CB -0.369 37.659 38.000 0.047 0.000 1.073 126 I HN 0.346 nan 8.210 nan 0.000 0.424 127 D N 0.696 121.081 120.400 -0.025 0.000 2.078 127 D HA -0.159 4.481 4.640 -0.000 0.000 0.193 127 D C 2.163 178.439 176.300 -0.040 0.000 0.990 127 D CA 1.670 55.652 54.000 -0.030 0.000 0.827 127 D CB 0.183 40.959 40.800 -0.039 0.000 0.975 127 D HN 0.181 nan 8.370 nan 0.000 0.451 128 S N 0.337 116.001 115.700 -0.060 0.000 2.399 128 S HA -0.093 4.377 4.470 -0.000 0.000 0.231 128 S C 2.097 176.657 174.600 -0.067 0.000 1.022 128 S CA 0.944 59.102 58.200 -0.071 0.000 0.983 128 S CB -0.249 62.894 63.200 -0.095 0.000 0.803 128 S HN 0.457 nan 8.310 nan 0.000 0.480 129 A N 1.219 124.006 122.820 -0.055 0.000 2.131 129 A HA -0.086 4.233 4.320 -0.000 0.000 0.220 129 A C 1.011 178.582 177.584 -0.022 0.000 1.158 129 A CA 1.263 53.276 52.037 -0.039 0.000 0.665 129 A CB -0.635 18.356 19.000 -0.014 0.000 0.795 129 A HN 0.415 nan 8.150 nan 0.000 0.460 130 D N -3.160 117.227 120.400 -0.022 0.000 2.686 130 D HA -0.121 4.519 4.640 -0.000 0.000 0.235 130 D C 0.941 177.240 176.300 -0.001 0.000 1.160 130 D CA 1.980 55.971 54.000 -0.015 0.000 0.645 130 D CB -1.425 39.360 40.800 -0.025 0.000 1.039 130 D HN 1.319 nan 8.370 nan 0.000 0.423 131 G N -1.713 107.092 108.800 0.009 0.000 2.253 131 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.209 131 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.209 131 G C 0.093 175.013 174.900 0.033 0.000 0.997 131 G CA -0.077 45.035 45.100 0.020 0.000 0.640 131 G HN 0.436 nan 8.290 nan 0.000 0.496 132 L N 2.964 124.209 121.223 0.036 0.000 2.455 132 L HA 0.434 4.773 4.340 -0.000 0.000 0.272 132 L C -1.567 175.341 176.870 0.063 0.000 1.174 132 L CA -1.254 53.620 54.840 0.056 0.000 0.869 132 L CB 0.064 42.159 42.059 0.060 0.000 1.130 132 L HN -0.026 nan 8.230 nan 0.000 0.474 133 P HA 0.159 nan 4.420 nan 0.000 0.269 133 P C -0.615 176.747 177.300 0.104 0.000 1.215 133 P CA -0.397 62.757 63.100 0.090 0.000 0.780 133 P CB 0.561 32.321 31.700 0.100 0.000 0.898 134 M N 2.977 122.644 119.600 0.111 0.000 2.423 134 M HA 0.424 4.903 4.480 -0.000 0.000 0.335 134 M C -1.564 174.829 176.300 0.155 0.000 1.177 134 M CA -0.401 54.982 55.300 0.137 0.000 1.038 134 M CB 1.350 34.039 32.600 0.148 0.000 1.641 134 M HN -0.031 nan 8.290 nan 0.000 0.455 135 V N 5.486 125.525 119.914 0.208 0.000 2.349 135 V HA 0.371 4.491 4.120 -0.000 0.000 0.284 135 V C -0.557 175.701 176.094 0.273 0.000 1.014 135 V CA -0.966 61.477 62.300 0.238 0.000 0.826 135 V CB 1.117 33.129 31.823 0.316 0.000 1.009 135 V HN 0.759 nan 8.190 nan 0.000 0.431 136 V N 5.236 125.243 119.914 0.155 0.000 2.599 136 V HA 0.052 4.172 4.120 -0.000 0.000 0.300 136 V C -0.297 175.974 176.094 0.294 0.000 1.034 136 V CA 0.109 62.483 62.300 0.122 0.000 1.115 136 V CB 0.411 32.130 31.823 -0.173 0.000 0.934 136 V HN 0.735 nan 8.190 nan 0.000 0.485 137 Y N 6.023 126.476 120.300 0.256 0.000 2.345 137 Y HA 0.395 4.944 4.550 -0.000 0.000 0.331 137 Y C -0.090 175.909 175.900 0.166 0.000 0.959 137 Y CA -1.753 56.474 58.100 0.212 0.000 1.204 137 Y CB 1.062 39.710 38.460 0.314 0.000 1.135 137 Y HN 0.742 nan 8.280 nan 0.000 0.477 138 N N 7.320 126.147 118.700 0.211 0.000 2.446 138 N HA 0.413 5.153 4.740 -0.000 0.000 0.265 138 N C -1.509 173.971 175.510 -0.049 0.000 0.975 138 N CA -0.292 52.771 53.050 0.022 0.000 0.928 138 N CB 0.859 39.371 38.487 0.042 0.000 1.160 138 N HN 0.834 nan 8.380 nan 0.000 0.495 139 I N 5.926 126.391 120.570 -0.175 0.000 2.854 139 I HA 0.339 4.509 4.170 -0.000 0.000 0.280 139 I C -2.185 173.874 176.117 -0.097 0.000 1.482 139 I CA -2.022 59.181 61.300 -0.162 0.000 0.884 139 I CB 1.480 39.310 38.000 -0.284 0.000 1.600 139 I HN 0.409 nan 8.210 nan 0.000 0.585 140 P HA -0.133 nan 4.420 nan 0.000 0.218 140 P C 1.517 178.820 177.300 0.004 0.000 1.148 140 P CA 1.446 64.542 63.100 -0.007 0.000 0.822 140 P CB 0.153 31.863 31.700 0.018 0.000 0.784 141 A N -0.837 122.007 122.820 0.041 0.000 1.972 141 A HA -0.116 4.203 4.320 -0.000 0.000 0.219 141 A C 2.143 179.729 177.584 0.003 0.000 1.169 141 A CA 1.359 53.426 52.037 0.052 0.000 0.635 141 A CB -1.263 17.819 19.000 0.137 0.000 0.810 141 A HN 0.169 nan 8.150 nan 0.000 0.446 142 L N -0.879 120.320 121.223 -0.040 0.000 2.425 142 L HA 0.005 4.345 4.340 -0.000 0.000 0.215 142 L C 2.703 179.462 176.870 -0.186 0.000 1.065 142 L CA 1.103 55.878 54.840 -0.110 0.000 0.842 142 L CB -0.222 41.766 42.059 -0.119 0.000 1.033 142 L HN 0.530 nan 8.230 nan 0.000 0.474 143 S N -0.396 115.214 115.700 -0.150 0.000 2.446 143 S HA 0.039 4.509 4.470 -0.000 0.000 0.225 143 S C 1.706 176.308 174.600 0.003 0.000 1.016 143 S CA 0.691 58.830 58.200 -0.101 0.000 0.943 143 S CB 0.179 63.348 63.200 -0.051 0.000 0.786 143 S HN 0.484 nan 8.310 nan 0.000 0.508 144 G N 0.543 109.335 108.800 -0.012 0.000 2.168 144 G HA2 -0.242 3.717 3.960 -0.000 0.000 0.263 144 G HA3 -0.242 3.717 3.960 -0.000 0.000 0.263 144 G C 0.061 174.983 174.900 0.037 0.000 0.977 144 G CA 0.296 45.400 45.100 0.005 0.000 0.659 144 G HN 0.787 nan 8.290 nan 0.000 0.533 145 V N 0.671 120.616 119.914 0.051 0.000 2.385 145 V HA 0.399 4.519 4.120 -0.000 0.000 0.269 145 V C 0.525 176.637 176.094 0.029 0.000 1.043 145 V CA -0.085 62.256 62.300 0.067 0.000 0.906 145 V CB 1.423 33.277 31.823 0.052 0.000 0.995 145 V HN 0.300 nan 8.190 nan 0.000 0.467 146 K N 6.229 126.651 120.400 0.037 0.000 2.423 146 K HA 0.497 4.816 4.320 -0.000 0.000 0.234 146 K C -0.848 175.756 176.600 0.008 0.000 1.051 146 K CA -0.262 56.036 56.287 0.018 0.000 1.021 146 K CB 0.855 33.365 32.500 0.016 0.000 1.474 146 K HN 0.559 nan 8.250 nan 0.000 0.474 147 L N 2.580 123.798 121.223 -0.008 0.000 2.331 147 L HA 0.167 4.507 4.340 -0.000 0.000 0.278 147 L C 1.183 178.012 176.870 -0.069 0.000 1.106 147 L CA -0.473 54.344 54.840 -0.039 0.000 0.824 147 L CB 0.692 42.737 42.059 -0.023 0.000 1.142 147 L HN 0.590 nan 8.230 nan 0.000 0.443 148 T N -0.390 114.092 114.554 -0.119 0.000 2.802 148 T HA 0.060 4.410 4.350 -0.000 0.000 0.305 148 T C 1.046 175.676 174.700 -0.117 0.000 1.053 148 T CA -0.672 61.358 62.100 -0.116 0.000 1.058 148 T CB 0.992 69.777 68.868 -0.138 0.000 0.988 148 T HN 0.486 nan 8.240 nan 0.000 0.539 149 L N 0.812 121.976 121.223 -0.100 0.000 2.012 149 L HA -0.059 4.281 4.340 -0.000 0.000 0.210 149 L C 1.999 178.824 176.870 -0.075 0.000 1.073 149 L CA 2.011 56.798 54.840 -0.087 0.000 0.748 149 L CB -1.276 40.718 42.059 -0.108 0.000 0.891 149 L HN 0.731 nan 8.230 nan 0.000 0.431 150 D N -0.733 119.607 120.400 -0.099 0.000 2.149 150 D HA -0.216 4.424 4.640 -0.000 0.000 0.198 150 D C 2.208 178.420 176.300 -0.146 0.000 0.990 150 D CA 1.395 55.338 54.000 -0.094 0.000 0.839 150 D CB -0.102 40.635 40.800 -0.105 0.000 0.948 150 D HN 0.568 nan 8.370 nan 0.000 0.460 151 Q N -0.107 119.504 119.800 -0.316 0.000 2.046 151 Q HA -0.067 4.273 4.340 -0.000 0.000 0.200 151 Q C 2.489 178.452 176.000 -0.062 0.000 0.975 151 Q CA 0.719 56.135 55.803 -0.644 0.000 0.836 151 Q CB -0.020 28.099 28.738 -1.032 0.000 0.896 151 Q HN 0.325 nan 8.270 nan 0.000 0.428 152 I N 1.175 121.725 120.570 -0.033 0.000 2.208 152 I HA -0.302 3.868 4.170 -0.000 0.000 0.245 152 I C 1.824 177.972 176.117 0.052 0.000 1.097 152 I CA 0.825 62.141 61.300 0.027 0.000 1.363 152 I CB -0.323 37.670 38.000 -0.012 0.000 1.051 152 I HN 0.204 nan 8.210 nan 0.000 0.413 153 N N 0.329 119.078 118.700 0.083 0.000 2.137 153 N HA -0.160 4.580 4.740 -0.000 0.000 0.190 153 N C 1.856 177.470 175.510 0.173 0.000 1.017 153 N CA 1.901 55.061 53.050 0.184 0.000 0.859 153 N CB -0.599 37.986 38.487 0.164 0.000 1.002 153 N HN 0.339 nan 8.380 nan 0.000 0.428 154 T N 1.597 116.254 114.554 0.171 0.000 2.770 154 T HA 0.047 4.397 4.350 -0.000 0.000 0.263 154 T C 2.137 176.934 174.700 0.163 0.000 1.039 154 T CA 0.454 62.677 62.100 0.206 0.000 1.142 154 T CB -0.250 68.821 68.868 0.338 0.000 0.868 154 T HN 0.120 nan 8.240 nan 0.000 0.435 155 L N 1.480 122.807 121.223 0.174 0.000 2.013 155 L HA -0.108 4.232 4.340 -0.000 0.000 0.212 155 L C 2.622 179.462 176.870 -0.050 0.000 1.073 155 L CA 1.366 56.212 54.840 0.010 0.000 0.753 155 L CB -0.734 41.293 42.059 -0.052 0.000 0.890 155 L HN 0.275 nan 8.230 nan 0.000 0.432 156 V N -4.246 115.637 119.914 -0.053 0.000 3.573 156 V HA -0.015 4.104 4.120 -0.000 0.000 0.270 156 V C 1.710 177.833 176.094 0.048 0.000 1.221 156 V CA 1.264 63.494 62.300 -0.118 0.000 1.163 156 V CB -0.804 30.823 31.823 -0.327 0.000 0.847 156 V HN 0.581 nan 8.190 nan 0.000 0.468 157 T N -3.217 111.405 114.554 0.114 0.000 3.040 157 T HA 0.397 4.746 4.350 -0.000 0.000 0.266 157 T C 0.274 175.026 174.700 0.087 0.000 1.005 157 T CA -0.418 61.778 62.100 0.161 0.000 0.906 157 T CB -0.122 68.849 68.868 0.172 0.000 1.082 157 T HN 0.214 nan 8.240 nan 0.000 0.531 158 L N 3.209 124.473 121.223 0.069 0.000 2.559 158 L HA 0.281 4.621 4.340 -0.000 0.000 0.282 158 L C -2.177 174.724 176.870 0.051 0.000 1.232 158 L CA -1.641 53.229 54.840 0.050 0.000 0.885 158 L CB -0.190 41.891 42.059 0.038 0.000 1.131 158 L HN 0.064 nan 8.230 nan 0.000 0.498 159 P HA 0.186 nan 4.420 nan 0.000 0.260 159 P C 0.716 178.042 177.300 0.043 0.000 1.185 159 P CA 1.074 64.192 63.100 0.030 0.000 0.763 159 P CB 0.580 32.291 31.700 0.019 0.000 0.776 160 G N 1.670 110.502 108.800 0.053 0.000 2.307 160 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.210 160 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.210 160 G C -0.001 174.950 174.900 0.085 0.000 1.005 160 G CA -0.323 44.814 45.100 0.062 0.000 0.634 160 G HN 0.502 nan 8.290 nan 0.000 0.496 161 V N 2.105 122.076 119.914 0.094 0.000 2.479 161 V HA 0.525 4.645 4.120 -0.000 0.000 0.281 161 V C 1.520 177.697 176.094 0.138 0.000 1.031 161 V CA 1.196 63.553 62.300 0.095 0.000 1.038 161 V CB 1.208 33.064 31.823 0.054 0.000 0.981 161 V HN 0.756 nan 8.190 nan 0.000 0.478 162 G N 3.088 111.943 108.800 0.092 0.000 3.192 162 G HA2 0.638 4.598 3.960 -0.000 0.000 0.239 162 G HA3 0.638 4.598 3.960 -0.000 0.000 0.239 162 G C 0.189 175.069 174.900 -0.033 0.000 1.084 162 G CA 0.691 45.836 45.100 0.076 0.000 0.784 162 G HN 1.065 nan 8.290 nan 0.000 0.540 163 A N -0.842 121.951 122.820 -0.046 0.000 2.586 163 A HA 0.706 5.025 4.320 -0.000 0.000 0.291 163 A C -2.113 175.452 177.584 -0.031 0.000 1.062 163 A CA -0.493 51.499 52.037 -0.076 0.000 0.666 163 A CB 1.239 20.287 19.000 0.079 0.000 1.281 163 A HN 0.691 nan 8.150 nan 0.000 0.421 167 T N 1.734 116.258 114.554 -0.050 0.000 3.579 167 T HA 0.525 4.875 4.350 -0.000 0.000 0.328 167 T C -0.587 173.967 174.700 -0.243 0.000 1.481 167 T CA 0.168 62.072 62.100 -0.326 0.000 1.144 167 T CB 0.102 68.761 68.868 -0.348 0.000 1.205 167 T HN 0.371 nan 8.240 nan 0.000 0.812 168 S N 0.721 116.416 115.700 -0.008 0.000 2.548 168 S HA 0.589 5.059 4.470 -0.000 0.000 0.276 168 S C 1.099 175.897 174.600 0.329 0.000 1.129 168 S CA -0.597 57.731 58.200 0.214 0.000 0.931 168 S CB 1.455 64.721 63.200 0.110 0.000 1.068 168 S HN 0.497 nan 8.310 nan 0.000 0.480 169 G N 1.691 110.703 108.800 0.352 0.000 2.985 169 G HA2 0.093 4.053 3.960 -0.000 0.000 0.209 169 G HA3 0.093 4.053 3.960 -0.000 0.000 0.209 169 G C 0.142 175.113 174.900 0.118 0.000 1.165 169 G CA -0.104 45.113 45.100 0.195 0.000 0.776 169 G HN 0.695 nan 8.290 nan 0.000 0.541 170 D N 0.893 121.363 120.400 0.117 0.000 2.402 170 D HA 0.147 4.787 4.640 -0.000 0.000 0.235 170 D C 1.367 177.728 176.300 0.102 0.000 1.226 170 D CA -0.283 53.778 54.000 0.101 0.000 0.918 170 D CB 0.444 41.296 40.800 0.088 0.000 1.043 170 D HN 0.080 nan 8.370 nan 0.000 0.506 171 L N 3.710 124.997 121.223 0.107 0.000 2.509 171 L HA -0.058 4.282 4.340 -0.000 0.000 0.222 171 L C 1.661 178.622 176.870 0.150 0.000 1.123 171 L CA -0.085 54.814 54.840 0.098 0.000 0.856 171 L CB -0.279 41.823 42.059 0.072 0.000 0.985 171 L HN 0.441 nan 8.230 nan 0.000 0.456 172 Y N 1.617 121.925 120.300 0.013 0.000 2.097 172 Y HA -0.354 4.196 4.550 -0.001 0.000 0.282 172 Y C 2.627 178.533 175.900 0.011 0.000 1.152 172 Y CA 1.998 60.103 58.100 0.009 0.000 1.136 172 Y CB -0.531 37.933 38.460 0.008 0.000 0.975 172 Y HN 0.225 nan 8.280 nan 0.000 0.498 173 Q N -0.755 119.031 119.800 -0.023 0.000 2.124 173 Q HA -0.250 4.090 4.340 -0.000 0.000 0.202 173 Q C 2.338 178.303 176.000 -0.060 0.000 0.977 173 Q CA 1.885 57.603 55.803 -0.141 0.000 0.850 173 Q CB -0.226 28.466 28.738 -0.076 0.000 0.901 173 Q HN 0.538 nan 8.270 nan 0.000 0.429 174 M N 0.753 120.354 119.600 0.003 0.000 2.080 174 M HA -0.216 4.264 4.480 -0.000 0.000 0.260 174 M C 1.951 178.255 176.300 0.007 0.000 1.068 174 M CA 1.790 57.095 55.300 0.008 0.000 1.109 174 M CB -0.265 32.348 32.600 0.021 0.000 1.342 174 M HN 0.201 nan 8.290 nan 0.000 0.405 175 E N -0.108 120.110 120.200 0.030 0.000 2.051 175 E HA -0.235 4.115 4.350 -0.000 0.000 0.192 175 E C 1.918 178.524 176.600 0.011 0.000 0.991 175 E CA 1.785 58.208 56.400 0.038 0.000 0.799 175 E CB -0.364 29.390 29.700 0.090 0.000 0.748 175 E HN 0.724 nan 8.360 nan 0.000 0.449 176 Q N 0.046 119.822 119.800 -0.040 0.000 2.112 176 Q HA -0.164 4.176 4.340 -0.000 0.000 0.206 176 Q C 2.504 178.485 176.000 -0.032 0.000 0.987 176 Q CA 1.801 57.553 55.803 -0.086 0.000 0.858 176 Q CB -0.198 28.397 28.738 -0.238 0.000 0.905 176 Q HN 0.369 nan 8.270 nan 0.000 0.420 177 I N 0.159 120.729 120.570 0.001 0.000 2.252 177 I HA -0.262 3.908 4.170 -0.000 0.000 0.245 177 I C 2.532 178.738 176.117 0.149 0.000 1.102 177 I CA 0.897 62.260 61.300 0.106 0.000 1.385 177 I CB -0.156 37.874 38.000 0.051 0.000 1.064 177 I HN 0.084 nan 8.210 nan 0.000 0.414 178 R N 1.580 122.114 120.500 0.057 0.000 2.073 178 R HA -0.182 4.158 4.340 -0.000 0.000 0.234 178 R C 2.316 178.634 176.300 0.029 0.000 1.134 178 R CA 1.735 57.860 56.100 0.043 0.000 0.952 178 R CB -0.614 29.692 30.300 0.010 0.000 0.850 178 R HN 0.200 nan 8.270 nan 0.000 0.433 179 R N 0.025 120.528 120.500 0.005 0.000 2.103 179 R HA -0.182 4.158 4.340 -0.000 0.000 0.242 179 R C 1.982 178.244 176.300 -0.064 0.000 1.142 179 R CA 2.115 58.204 56.100 -0.018 0.000 0.960 179 R CB -0.373 29.919 30.300 -0.014 0.000 0.858 179 R HN 0.311 nan 8.270 nan 0.000 0.439 180 E N -0.383 119.743 120.200 -0.123 0.000 2.208 180 E HA -0.114 4.236 4.350 -0.000 0.000 0.193 180 E C -0.346 175.943 176.600 -0.518 0.000 0.988 180 E CA 1.210 57.408 56.400 -0.337 0.000 0.828 180 E CB 0.212 29.647 29.700 -0.441 0.000 0.763 180 E HN 0.587 nan 8.360 nan 0.000 0.478 181 H N -1.193 117.890 119.070 0.022 0.000 2.448 181 H HA 0.229 4.785 4.556 -0.001 0.000 0.237 181 H C -2.035 173.312 175.328 0.031 0.000 1.391 181 H CA -1.844 54.236 56.048 0.054 0.000 1.477 181 H CB 1.308 31.092 29.762 0.037 0.000 1.520 181 H HN 0.072 nan 8.280 nan 0.000 0.502 182 P HA -0.192 nan 4.420 nan 0.000 0.218 182 P C 0.529 177.866 177.300 0.061 0.000 1.146 182 P CA 1.416 64.550 63.100 0.057 0.000 0.820 182 P CB 0.454 32.177 31.700 0.037 0.000 0.778 183 D N -2.154 118.308 120.400 0.103 0.000 2.469 183 D HA 0.088 4.728 4.640 -0.000 0.000 0.213 183 D C 0.660 176.998 176.300 0.063 0.000 1.135 183 D CA -0.284 53.769 54.000 0.088 0.000 0.834 183 D CB 0.064 40.933 40.800 0.115 0.000 1.009 183 D HN 0.116 nan 8.370 nan 0.000 0.507 184 L N 2.006 123.241 121.223 0.018 0.000 2.453 184 L HA 0.064 4.404 4.340 -0.000 0.000 0.272 184 L C -0.302 176.441 176.870 -0.211 0.000 1.182 184 L CA -0.076 54.619 54.840 -0.241 0.000 0.858 184 L CB 0.910 42.753 42.059 -0.361 0.000 1.120 184 L HN -0.296 nan 8.230 nan 0.000 0.474 185 V N 6.726 126.482 119.914 -0.264 0.000 2.470 185 V HA 0.190 4.310 4.120 -0.000 0.000 0.276 185 V C 0.009 175.834 176.094 -0.449 0.000 1.040 185 V CA -0.241 61.858 62.300 -0.333 0.000 1.008 185 V CB 0.755 32.380 31.823 -0.331 0.000 0.990 185 V HN 0.614 nan 8.190 nan 0.000 0.477 186 L N 7.452 128.414 121.223 -0.434 0.000 2.442 186 L HA 0.507 4.846 4.340 -0.000 0.000 0.261 186 L C -0.950 175.763 176.870 -0.262 0.000 1.000 186 L CA -0.340 54.321 54.840 -0.297 0.000 0.882 186 L CB 0.908 42.868 42.059 -0.166 0.000 1.207 186 L HN 0.517 nan 8.230 nan 0.000 0.443 187 Y N 2.669 122.943 120.300 -0.043 0.000 2.436 187 Y HA 0.248 4.798 4.550 -0.001 0.000 0.343 187 Y C 0.958 176.833 175.900 -0.042 0.000 1.008 187 Y CA -0.207 57.872 58.100 -0.034 0.000 1.241 187 Y CB 0.259 38.672 38.460 -0.077 0.000 1.153 187 Y HN 0.624 nan 8.280 nan 0.000 0.521 188 N N 1.618 120.392 118.700 0.123 0.000 2.454 188 N HA 0.148 4.888 4.740 -0.000 0.000 0.260 188 N C 0.995 176.566 175.510 0.101 0.000 1.218 188 N CA 0.609 53.712 53.050 0.089 0.000 0.904 188 N CB 0.680 39.189 38.487 0.036 0.000 1.065 188 N HN 0.881 nan 8.380 nan 0.000 0.462 189 G N 2.009 110.814 108.800 0.009 0.000 2.784 189 G HA2 -0.006 3.954 3.960 -0.000 0.000 0.208 189 G HA3 -0.006 3.954 3.960 -0.000 0.000 0.208 189 G C -0.539 174.270 174.900 -0.151 0.000 1.120 189 G CA 0.056 45.074 45.100 -0.136 0.000 0.774 189 G HN 0.520 nan 8.290 nan 0.000 0.528 190 Y N 2.237 122.575 120.300 0.063 0.000 2.454 190 Y HA 0.311 4.860 4.550 -0.001 0.000 0.345 190 Y C 0.674 176.648 175.900 0.123 0.000 0.970 190 Y CA -1.671 56.471 58.100 0.069 0.000 1.204 190 Y CB 1.367 39.868 38.460 0.069 0.000 1.122 190 Y HN 0.007 nan 8.280 nan 0.000 0.514 191 D N 0.857 121.414 120.400 0.260 0.000 2.149 191 D HA -0.206 4.434 4.640 -0.000 0.000 0.198 191 D C 1.772 178.295 176.300 0.371 0.000 0.990 191 D CA 1.392 55.553 54.000 0.269 0.000 0.839 191 D CB 0.073 40.966 40.800 0.155 0.000 0.948 191 D HN 0.680 nan 8.370 nan 0.000 0.460 192 E N 1.177 121.537 120.200 0.267 0.000 2.463 192 E HA -0.147 4.203 4.350 -0.000 0.000 0.201 192 E C 1.601 178.309 176.600 0.180 0.000 1.045 192 E CA 0.561 57.076 56.400 0.191 0.000 0.872 192 E CB -0.463 29.294 29.700 0.096 0.000 0.797 192 E HN 0.551 nan 8.360 nan 0.000 0.538 193 I N -4.125 116.584 120.570 0.231 0.000 3.817 193 I HA 0.303 4.473 4.170 -0.000 0.000 0.325 193 I C 1.231 177.486 176.117 0.230 0.000 1.550 193 I CA -0.772 60.641 61.300 0.188 0.000 1.100 193 I CB -0.256 37.825 38.000 0.134 0.000 1.216 193 I HN -0.234 nan 8.210 nan 0.000 0.481 194 F N 2.931 122.991 119.950 0.183 0.000 2.043 194 F HA -0.223 4.304 4.527 -0.001 0.000 0.297 194 F C 2.535 178.414 175.800 0.131 0.000 1.121 194 F CA 2.622 60.737 58.000 0.192 0.000 1.199 194 F CB -0.081 39.113 39.000 0.324 0.000 0.968 194 F HN 0.229 nan 8.300 nan 0.000 0.478 195 A N -0.490 122.481 122.820 0.252 0.000 1.892 195 A HA -0.236 4.083 4.320 -0.000 0.000 0.218 195 A C 2.355 179.935 177.584 -0.007 0.000 1.188 195 A CA 2.319 54.412 52.037 0.094 0.000 0.631 195 A CB -1.460 17.615 19.000 0.125 0.000 0.822 195 A HN 0.473 nan 8.150 nan 0.000 0.447 196 S N -0.626 115.092 115.700 0.029 0.000 2.374 196 S HA -0.122 4.348 4.470 -0.000 0.000 0.227 196 S C 2.037 176.624 174.600 -0.022 0.000 1.037 196 S CA 1.351 59.558 58.200 0.012 0.000 1.024 196 S CB -0.705 62.518 63.200 0.038 0.000 0.861 196 S HN 0.818 nan 8.310 nan 0.000 0.456 197 G N 1.352 110.123 108.800 -0.049 0.000 2.402 197 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.216 197 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.216 197 G C 1.348 176.159 174.900 -0.148 0.000 1.162 197 G CA 0.553 45.605 45.100 -0.079 0.000 0.777 197 G HN 0.429 nan 8.290 nan 0.000 0.539 198 L N -0.351 120.711 121.223 -0.269 0.000 2.012 198 L HA -0.069 4.270 4.340 -0.000 0.000 0.210 198 L C 2.708 179.509 176.870 -0.115 0.000 1.073 198 L CA 0.633 55.328 54.840 -0.242 0.000 0.748 198 L CB -0.519 41.348 42.059 -0.321 0.000 0.891 198 L HN 0.200 nan 8.230 nan 0.000 0.431 199 L N 0.242 121.416 121.223 -0.081 0.000 2.127 199 L HA -0.182 4.157 4.340 -0.000 0.000 0.211 199 L C 2.440 179.296 176.870 -0.023 0.000 1.089 199 L CA 1.975 56.793 54.840 -0.037 0.000 0.757 199 L CB -0.650 41.398 42.059 -0.018 0.000 0.899 199 L HN 0.182 nan 8.230 nan 0.000 0.434 200 A N -2.145 120.661 122.820 -0.024 0.000 2.123 200 A HA 0.434 4.754 4.320 -0.000 0.000 0.214 200 A C 1.836 179.416 177.584 -0.007 0.000 1.152 200 A CA 0.940 52.976 52.037 -0.001 0.000 0.728 200 A CB -0.281 18.728 19.000 0.014 0.000 0.814 200 A HN 0.605 nan 8.150 nan 0.000 0.464 201 G N -2.470 106.311 108.800 -0.032 0.000 3.468 201 G HA2 0.320 4.279 3.960 -0.000 0.000 0.219 201 G HA3 0.320 4.279 3.960 -0.000 0.000 0.219 201 G C 0.461 175.325 174.900 -0.060 0.000 0.968 201 G CA 0.088 45.169 45.100 -0.032 0.000 0.851 201 G HN 1.159 nan 8.290 nan 0.000 0.524 202 A N 1.143 123.911 122.820 -0.086 0.000 2.520 202 A HA 0.484 4.804 4.320 -0.000 0.000 0.235 202 A C 0.878 178.387 177.584 -0.125 0.000 1.065 202 A CA 1.297 53.263 52.037 -0.119 0.000 0.764 202 A CB 0.202 19.104 19.000 -0.164 0.000 1.002 202 A HN 0.751 nan 8.150 nan 0.000 0.502 203 D N -0.481 119.849 120.400 -0.116 0.000 2.563 203 D HA 0.453 5.093 4.640 -0.000 0.000 0.237 203 D C 0.309 176.597 176.300 -0.021 0.000 1.282 203 D CA 0.556 54.510 54.000 -0.076 0.000 0.816 203 D CB 0.029 40.783 40.800 -0.076 0.000 1.066 203 D HN 1.010 nan 8.370 nan 0.000 0.501 204 G N -1.761 107.042 108.800 0.005 0.000 2.323 204 G HA2 0.562 4.522 3.960 -0.000 0.000 0.291 204 G HA3 0.562 4.522 3.960 -0.000 0.000 0.291 204 G C -1.020 174.097 174.900 0.362 0.000 1.278 204 G CA -0.331 44.905 45.100 0.227 0.000 0.860 204 G HN 0.686 nan 8.290 nan 0.000 0.504 205 G N -1.342 107.822 108.800 0.607 0.000 2.547 205 G HA2 0.622 4.582 3.960 -0.000 0.000 0.291 205 G HA3 0.622 4.582 3.960 -0.000 0.000 0.291 205 G C -1.770 173.336 174.900 0.343 0.000 1.471 205 G CA -0.614 44.819 45.100 0.554 0.000 0.798 205 G HN 0.840 nan 8.290 nan 0.000 0.504 206 I N 0.712 121.243 120.570 -0.064 0.000 2.436 206 I HA 0.711 4.881 4.170 -0.000 0.000 0.289 206 I C 0.441 176.125 176.117 -0.720 0.000 1.010 206 I CA -0.553 60.462 61.300 -0.474 0.000 1.098 206 I CB 2.223 39.739 38.000 -0.807 0.000 1.266 206 I HN 0.803 nan 8.210 nan 0.000 0.434 207 G N 2.147 110.175 108.800 -1.287 0.000 2.704 207 G HA2 0.360 4.320 3.960 -0.000 0.000 0.293 207 G HA3 0.360 4.320 3.960 -0.000 0.000 0.293 207 G C 0.279 174.638 174.900 -0.901 0.000 1.421 207 G CA -0.107 44.267 45.100 -1.210 0.000 0.870 207 G HN 0.582 nan 8.290 nan 0.000 0.492 208 S N -0.822 114.624 115.700 -0.425 0.000 2.406 208 S HA -0.140 4.330 4.470 -0.000 0.000 0.228 208 S C 2.240 176.779 174.600 -0.101 0.000 1.020 208 S CA 2.174 60.266 58.200 -0.179 0.000 0.965 208 S CB -0.552 62.671 63.200 0.039 0.000 0.798 208 S HN 1.232 nan 8.310 nan 0.000 0.488 209 T N -1.779 112.728 114.554 -0.078 0.000 3.085 209 T HA 0.060 4.410 4.350 -0.000 0.000 0.263 209 T C 1.358 176.174 174.700 0.194 0.000 1.127 209 T CA 0.228 62.382 62.100 0.091 0.000 1.103 209 T CB -0.697 68.275 68.868 0.174 0.000 0.921 209 T HN 0.367 nan 8.240 nan 0.000 0.510 210 Y N 2.430 122.646 120.300 -0.139 0.000 2.483 210 Y HA 0.089 4.639 4.550 -0.000 0.000 0.291 210 Y C 2.354 178.226 175.900 -0.047 0.000 1.143 210 Y CA -0.647 57.376 58.100 -0.128 0.000 1.289 210 Y CB -1.221 37.105 38.460 -0.223 0.000 0.983 210 Y HN 0.362 nan 8.280 nan 0.000 0.556 211 N N 0.727 119.508 118.700 0.136 0.000 2.223 211 N HA -0.132 4.608 4.740 -0.000 0.000 0.185 211 N C 1.672 177.323 175.510 0.234 0.000 1.016 211 N CA 1.856 54.999 53.050 0.154 0.000 0.863 211 N CB -0.097 38.452 38.487 0.103 0.000 0.983 211 N HN 0.561 nan 8.380 nan 0.000 0.429 212 I N -2.604 118.064 120.570 0.163 0.000 4.070 212 I HA 0.243 4.412 4.170 -0.000 0.000 0.328 212 I C 1.121 177.211 176.117 -0.046 0.000 1.298 212 I CA 0.166 61.581 61.300 0.191 0.000 1.173 212 I CB 0.241 38.331 38.000 0.150 0.000 1.051 212 I HN -0.093 nan 8.210 nan 0.000 0.409 213 M N -0.467 118.936 119.600 -0.329 0.000 4.307 213 M HA 0.525 5.005 4.480 -0.000 0.000 0.538 213 M C 0.829 176.567 176.300 -0.935 0.000 1.979 213 M CA -0.109 54.520 55.300 -1.118 0.000 0.596 213 M CB 0.001 32.162 32.600 -0.731 0.000 1.471 213 M HN -0.066 nan 8.290 nan 0.000 0.585 214 G N 1.723 110.253 108.800 -0.450 0.000 2.475 214 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.220 214 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.220 214 G C 0.891 175.655 174.900 -0.227 0.000 1.125 214 G CA 1.568 46.548 45.100 -0.200 0.000 0.755 214 G HN 0.960 nan 8.290 nan 0.000 0.565 215 W N 0.825 122.074 121.300 -0.086 0.000 2.374 215 W HA 0.059 4.718 4.660 -0.000 0.000 0.288 215 W C 2.369 178.798 176.519 -0.149 0.000 1.218 215 W CA 0.685 57.966 57.345 -0.106 0.000 1.245 215 W CB -0.396 29.010 29.460 -0.089 0.000 1.126 215 W HN 0.041 nan 8.180 nan 0.000 0.545 216 R N -0.398 119.734 120.500 -0.614 0.000 2.081 216 R HA -0.154 4.186 4.340 -0.000 0.000 0.235 216 R C 2.127 178.097 176.300 -0.550 0.000 1.131 216 R CA 1.971 57.754 56.100 -0.529 0.000 0.960 216 R CB -0.969 28.879 30.300 -0.753 0.000 0.856 216 R HN 0.276 nan 8.270 nan 0.000 0.436 217 Y N 1.073 121.048 120.300 -0.541 0.000 2.242 217 Y HA -0.160 4.390 4.550 -0.001 0.000 0.291 217 Y C 2.626 178.257 175.900 -0.450 0.000 1.137 217 Y CA 0.948 58.581 58.100 -0.779 0.000 1.181 217 Y CB -0.212 37.398 38.460 -1.417 0.000 0.989 217 Y HN 0.009 nan 8.280 nan 0.000 0.527 218 Q N -0.325 119.379 119.800 -0.160 0.000 2.124 218 Q HA -0.132 4.208 4.340 -0.000 0.000 0.202 218 Q C 2.605 178.616 176.000 0.017 0.000 0.977 218 Q CA 1.427 57.215 55.803 -0.025 0.000 0.850 218 Q CB -0.942 27.803 28.738 0.012 0.000 0.901 218 Q HN 0.614 nan 8.270 nan 0.000 0.429 219 G N 1.334 110.127 108.800 -0.011 0.000 2.421 219 G HA2 -0.215 3.744 3.960 -0.000 0.000 0.216 219 G HA3 -0.215 3.744 3.960 -0.000 0.000 0.216 219 G C 1.581 176.497 174.900 0.027 0.000 1.171 219 G CA 0.681 45.788 45.100 0.012 0.000 0.775 219 G HN 0.283 nan 8.290 nan 0.000 0.543 220 I N 0.386 120.969 120.570 0.021 0.000 2.208 220 I HA -0.189 3.981 4.170 -0.000 0.000 0.245 220 I C 2.792 179.019 176.117 0.183 0.000 1.097 220 I CA 0.571 61.944 61.300 0.122 0.000 1.363 220 I CB -0.376 37.770 38.000 0.242 0.000 1.051 220 I HN 0.031 nan 8.210 nan 0.000 0.413 221 V N 1.071 121.127 119.914 0.238 0.000 2.287 221 V HA -0.345 3.775 4.120 -0.000 0.000 0.248 221 V C 2.564 178.721 176.094 0.105 0.000 1.053 221 V CA 2.283 64.704 62.300 0.201 0.000 1.027 221 V CB -0.702 31.250 31.823 0.216 0.000 0.646 221 V HN 0.432 nan 8.190 nan 0.000 0.447 222 K N 0.240 120.688 120.400 0.081 0.000 2.026 222 K HA -0.167 4.153 4.320 -0.000 0.000 0.208 222 K C 2.203 178.830 176.600 0.046 0.000 1.048 222 K CA 1.614 57.933 56.287 0.054 0.000 0.929 222 K CB -0.439 32.087 32.500 0.044 0.000 0.713 222 K HN 0.395 nan 8.250 nan 0.000 0.439 223 A N 1.234 124.083 122.820 0.048 0.000 1.908 223 A HA -0.149 4.171 4.320 -0.000 0.000 0.218 223 A C 2.140 179.746 177.584 0.037 0.000 1.181 223 A CA 1.485 53.545 52.037 0.038 0.000 0.627 223 A CB -0.663 18.359 19.000 0.036 0.000 0.818 223 A HN 0.361 nan 8.150 nan 0.000 0.445 224 L N -1.064 120.187 121.223 0.046 0.000 2.093 224 L HA -0.154 4.185 4.340 -0.000 0.000 0.208 224 L C 2.558 179.443 176.870 0.025 0.000 1.085 224 L CA 1.435 56.295 54.840 0.033 0.000 0.755 224 L CB -0.398 41.680 42.059 0.031 0.000 0.904 224 L HN 0.375 nan 8.230 nan 0.000 0.435 225 K N 0.269 120.687 120.400 0.030 0.000 2.147 225 K HA -0.163 4.156 4.320 -0.000 0.000 0.205 225 K C 1.251 177.863 176.600 0.020 0.000 1.049 225 K CA 1.249 57.550 56.287 0.024 0.000 0.936 225 K CB 0.026 32.543 32.500 0.029 0.000 0.722 225 K HN 0.393 nan 8.250 nan 0.000 0.446 226 E N -0.448 119.765 120.200 0.021 0.000 2.419 226 E HA 0.089 4.439 4.350 -0.000 0.000 0.190 226 E C 0.266 176.874 176.600 0.015 0.000 1.040 226 E CA 0.016 56.425 56.400 0.017 0.000 0.900 226 E CB 0.749 30.459 29.700 0.017 0.000 1.054 226 E HN 0.382 nan 8.360 nan 0.000 0.462 227 G N 2.791 111.600 108.800 0.015 0.000 2.273 227 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.280 227 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.280 227 G C -0.292 174.616 174.900 0.013 0.000 1.047 227 G CA 0.467 45.575 45.100 0.013 0.000 0.869 227 G HN 0.301 nan 8.290 nan 0.000 0.502 228 D N -0.021 120.389 120.400 0.016 0.000 2.518 228 D HA 0.401 5.041 4.640 -0.000 0.000 0.230 228 D C 1.732 178.042 176.300 0.018 0.000 1.138 228 D CA -0.772 53.237 54.000 0.016 0.000 0.964 228 D CB -0.250 40.560 40.800 0.017 0.000 1.011 228 D HN 0.262 nan 8.370 nan 0.000 0.517 229 I N 1.418 121.998 120.570 0.015 0.000 2.315 229 I HA -0.253 3.917 4.170 -0.000 0.000 0.248 229 I C 2.061 178.188 176.117 0.016 0.000 1.117 229 I CA 0.747 62.057 61.300 0.016 0.000 1.404 229 I CB 0.078 38.086 38.000 0.013 0.000 1.071 229 I HN 0.338 nan 8.210 nan 0.000 0.419 230 Q N 0.627 120.435 119.800 0.013 0.000 2.119 230 Q HA -0.154 4.185 4.340 -0.000 0.000 0.201 230 Q C 2.071 178.078 176.000 0.011 0.000 0.972 230 Q CA 2.000 57.810 55.803 0.011 0.000 0.847 230 Q CB -0.184 28.560 28.738 0.009 0.000 0.903 230 Q HN 0.362 nan 8.270 nan 0.000 0.433 231 T N -0.250 114.311 114.554 0.012 0.000 2.857 231 T HA -0.013 4.337 4.350 -0.000 0.000 0.266 231 T C 1.662 176.369 174.700 0.011 0.000 1.048 231 T CA 1.003 63.109 62.100 0.011 0.000 1.139 231 T CB -0.367 68.509 68.868 0.013 0.000 0.874 231 T HN 0.422 nan 8.240 nan 0.000 0.455 232 A N 1.506 124.339 122.820 0.021 0.000 1.873 232 A HA -0.142 4.178 4.320 -0.000 0.000 0.215 232 A C 2.283 179.883 177.584 0.027 0.000 1.186 232 A CA 1.382 53.438 52.037 0.033 0.000 0.616 232 A CB -0.632 18.398 19.000 0.050 0.000 0.823 232 A HN 0.506 nan 8.150 nan 0.000 0.442 233 Q N -0.639 119.174 119.800 0.022 0.000 2.096 233 Q HA -0.194 4.146 4.340 -0.000 0.000 0.204 233 Q C 2.224 178.228 176.000 0.007 0.000 0.982 233 Q CA 1.586 57.401 55.803 0.019 0.000 0.850 233 Q CB -0.199 28.549 28.738 0.016 0.000 0.901 233 Q HN 0.533 nan 8.270 nan 0.000 0.422 234 K N 0.954 121.355 120.400 0.002 0.000 2.057 234 K HA -0.121 4.199 4.320 -0.000 0.000 0.207 234 K C 1.973 178.560 176.600 -0.023 0.000 1.049 234 K CA 0.971 57.255 56.287 -0.005 0.000 0.931 234 K CB -0.113 32.386 32.500 -0.001 0.000 0.714 234 K HN 0.234 nan 8.250 nan 0.000 0.440 235 L N 0.541 121.743 121.223 -0.035 0.000 2.109 235 L HA -0.167 4.172 4.340 -0.000 0.000 0.207 235 L C 2.701 179.499 176.870 -0.120 0.000 1.086 235 L CA 0.968 55.756 54.840 -0.087 0.000 0.760 235 L CB -0.306 41.692 42.059 -0.100 0.000 0.910 235 L HN 0.201 nan 8.230 nan 0.000 0.437 236 Q N -0.164 119.603 119.800 -0.056 0.000 2.084 236 Q HA -0.172 4.167 4.340 -0.000 0.000 0.202 236 Q C 2.047 178.036 176.000 -0.018 0.000 0.978 236 Q CA 2.304 58.095 55.803 -0.020 0.000 0.844 236 Q CB -0.341 28.428 28.738 0.053 0.000 0.898 236 Q HN 0.290 nan 8.270 nan 0.000 0.426 237 T N 1.075 115.622 114.554 -0.013 0.000 2.720 237 T HA -0.131 4.218 4.350 -0.000 0.000 0.268 237 T C 1.358 176.045 174.700 -0.022 0.000 1.037 237 T CA 1.400 63.495 62.100 -0.008 0.000 1.144 237 T CB -0.166 68.700 68.868 -0.002 0.000 0.864 237 T HN 0.328 nan 8.240 nan 0.000 0.444 238 E N 0.652 120.826 120.200 -0.043 0.000 2.051 238 E HA -0.095 4.255 4.350 -0.000 0.000 0.192 238 E C 2.621 179.177 176.600 -0.073 0.000 0.991 238 E CA 0.817 57.186 56.400 -0.052 0.000 0.799 238 E CB -0.750 28.915 29.700 -0.059 0.000 0.748 238 E HN 0.513 nan 8.360 nan 0.000 0.449 239 C N 1.237 120.460 119.300 -0.129 0.000 2.413 239 C HA -0.133 4.327 4.460 -0.000 0.000 0.276 239 C C 2.426 177.413 174.990 -0.006 0.000 1.236 239 C CA 0.798 59.746 59.018 -0.116 0.000 1.735 239 C CB -1.428 26.183 27.740 -0.215 0.000 2.031 239 C HN 0.509 nan 8.230 nan 0.000 0.474 240 N N 0.241 118.944 118.700 0.006 0.000 2.244 240 N HA -0.120 4.620 4.740 -0.000 0.000 0.183 240 N C 1.741 177.258 175.510 0.013 0.000 1.016 240 N CA 0.825 53.891 53.050 0.027 0.000 0.866 240 N CB -0.133 38.371 38.487 0.030 0.000 0.980 240 N HN 0.615 nan 8.380 nan 0.000 0.430 241 K N 0.710 121.112 120.400 0.003 0.000 2.097 241 K HA -0.077 4.243 4.320 -0.000 0.000 0.206 241 K C 2.016 178.618 176.600 0.004 0.000 1.049 241 K CA 0.871 57.160 56.287 0.004 0.000 0.933 241 K CB -0.043 32.459 32.500 0.003 0.000 0.717 241 K HN 0.013 nan 8.250 nan 0.000 0.442 242 V N 1.661 121.578 119.914 0.005 0.000 2.307 242 V HA -0.215 3.905 4.120 -0.000 0.000 0.245 242 V C 2.149 178.249 176.094 0.011 0.000 1.045 242 V CA 1.514 63.820 62.300 0.010 0.000 1.024 242 V CB -0.325 31.505 31.823 0.011 0.000 0.651 242 V HN 0.251 nan 8.190 nan 0.000 0.449 243 I N 0.232 120.816 120.570 0.024 0.000 2.264 243 I HA -0.256 3.914 4.170 -0.000 0.000 0.248 243 I C 2.250 178.364 176.117 -0.005 0.000 1.111 243 I CA 1.526 62.841 61.300 0.024 0.000 1.382 243 I CB -0.542 37.490 38.000 0.054 0.000 1.060 243 I HN 0.319 nan 8.210 nan 0.000 0.418 244 D N 0.750 121.146 120.400 -0.007 0.000 2.106 244 D HA -0.226 4.414 4.640 -0.000 0.000 0.191 244 D C 1.990 178.262 176.300 -0.047 0.000 0.997 244 D CA 1.313 55.300 54.000 -0.021 0.000 0.834 244 D CB -0.436 40.358 40.800 -0.010 0.000 0.956 244 D HN 0.187 nan 8.370 nan 0.000 0.448 245 L N 0.453 121.649 121.223 -0.046 0.000 2.017 245 L HA -0.107 4.233 4.340 -0.000 0.000 0.208 245 L C 2.180 178.967 176.870 -0.139 0.000 1.073 245 L CA 1.421 56.209 54.840 -0.086 0.000 0.745 245 L CB -0.546 41.487 42.059 -0.044 0.000 0.894 245 L HN 0.052 nan 8.230 nan 0.000 0.432 246 L N -1.001 120.172 121.223 -0.084 0.000 2.046 246 L HA -0.246 4.094 4.340 -0.000 0.000 0.208 246 L C 2.536 179.336 176.870 -0.117 0.000 1.077 246 L CA 1.520 56.308 54.840 -0.087 0.000 0.747 246 L CB -0.538 41.501 42.059 -0.033 0.000 0.896 246 L HN 0.284 nan 8.230 nan 0.000 0.432 247 I N -0.203 120.309 120.570 -0.096 0.000 2.264 247 I HA -0.309 3.861 4.170 -0.000 0.000 0.248 247 I C 2.533 178.578 176.117 -0.120 0.000 1.111 247 I CA 1.408 62.652 61.300 -0.094 0.000 1.382 247 I CB -0.280 37.682 38.000 -0.063 0.000 1.060 247 I HN 0.229 nan 8.210 nan 0.000 0.418 248 K N 0.150 120.447 120.400 -0.172 0.000 2.097 248 K HA -0.138 4.182 4.320 -0.000 0.000 0.205 248 K C 2.097 178.462 176.600 -0.392 0.000 1.050 248 K CA 1.990 58.130 56.287 -0.244 0.000 0.938 248 K CB -0.363 31.942 32.500 -0.325 0.000 0.718 248 K HN 0.477 nan 8.250 nan 0.000 0.442 249 T N -2.039 112.234 114.554 -0.469 0.000 3.067 249 T HA 0.147 4.496 4.350 -0.000 0.000 0.261 249 T C 0.824 175.451 174.700 -0.122 0.000 1.110 249 T CA 0.318 62.191 62.100 -0.378 0.000 1.113 249 T CB 0.089 68.781 68.868 -0.294 0.000 0.917 249 T HN 0.313 nan 8.240 nan 0.000 0.499 250 G N 0.209 108.938 108.800 -0.118 0.000 3.322 250 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.686 250 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.686 250 G C 0.241 175.056 174.900 -0.143 0.000 1.015 250 G CA -0.498 44.539 45.100 -0.106 0.000 0.826 250 G HN 0.280 nan 8.290 nan 0.000 0.538 251 V N 3.454 123.233 119.914 -0.225 0.000 2.270 251 V HA -0.086 4.033 4.120 -0.000 0.000 0.245 251 V C 2.659 178.721 176.094 -0.055 0.000 1.043 251 V CA 2.642 64.838 62.300 -0.174 0.000 1.014 251 V CB -0.776 30.908 31.823 -0.232 0.000 0.645 251 V HN 0.692 nan 8.190 nan 0.000 0.447 252 F N 1.440 121.307 119.950 -0.139 0.000 2.084 252 F HA -0.099 4.428 4.527 -0.000 0.000 0.296 252 F C 2.655 178.360 175.800 -0.159 0.000 1.111 252 F CA 1.671 59.561 58.000 -0.184 0.000 1.224 252 F CB -1.295 37.508 39.000 -0.327 0.000 0.991 252 F HN 0.200 nan 8.300 nan 0.000 0.471 253 R N 0.434 120.934 120.500 -0.001 0.000 2.115 253 R HA 0.018 4.358 4.340 -0.000 0.000 0.230 253 R C 2.345 178.647 176.300 0.003 0.000 1.111 253 R CA 1.400 57.493 56.100 -0.012 0.000 0.976 253 R CB -1.444 28.844 30.300 -0.021 0.000 0.870 253 R HN 0.288 nan 8.270 nan 0.000 0.445 254 G N 1.964 110.763 108.800 -0.001 0.000 2.402 254 G HA2 -0.170 3.789 3.960 -0.000 0.000 0.216 254 G HA3 -0.170 3.789 3.960 -0.000 0.000 0.216 254 G C 1.529 176.451 174.900 0.037 0.000 1.162 254 G CA 0.597 45.704 45.100 0.012 0.000 0.777 254 G HN 0.167 nan 8.290 nan 0.000 0.539 255 L N 0.025 121.274 121.223 0.043 0.000 1.970 255 L HA -0.100 4.240 4.340 -0.000 0.000 0.212 255 L C 3.001 179.892 176.870 0.035 0.000 1.071 255 L CA 1.623 56.496 54.840 0.055 0.000 0.751 255 L CB -0.339 41.764 42.059 0.073 0.000 0.889 255 L HN 0.156 nan 8.230 nan 0.000 0.432 256 K N -0.800 119.608 120.400 0.014 0.000 2.113 256 K HA -0.183 4.136 4.320 -0.000 0.000 0.208 256 K C 2.016 178.602 176.600 -0.023 0.000 1.047 256 K CA 1.960 58.237 56.287 -0.016 0.000 0.928 256 K CB -0.329 32.153 32.500 -0.029 0.000 0.716 256 K HN 0.352 nan 8.250 nan 0.000 0.446 257 T N 0.822 115.365 114.554 -0.019 0.000 2.737 257 T HA -0.108 4.242 4.350 -0.000 0.000 0.265 257 T C 2.006 176.709 174.700 0.005 0.000 1.038 257 T CA 1.321 63.390 62.100 -0.051 0.000 1.144 257 T CB -0.232 68.640 68.868 0.007 0.000 0.866 257 T HN -0.051 nan 8.240 nan 0.000 0.434 258 V N 1.658 121.631 119.914 0.099 0.000 2.380 258 V HA -0.156 3.964 4.120 -0.000 0.000 0.251 258 V C 2.443 178.581 176.094 0.072 0.000 1.063 258 V CA 1.547 63.936 62.300 0.149 0.000 1.055 258 V CB -0.756 31.147 31.823 0.133 0.000 0.657 258 V HN 0.425 nan 8.190 nan 0.000 0.455 259 L N -0.882 120.344 121.223 0.005 0.000 2.217 259 L HA -0.143 4.197 4.340 -0.000 0.000 0.211 259 L C 2.552 179.359 176.870 -0.105 0.000 1.107 259 L CA 1.512 56.296 54.840 -0.092 0.000 0.783 259 L CB -0.780 41.223 42.059 -0.094 0.000 0.919 259 L HN 0.471 nan 8.230 nan 0.000 0.442 260 H N -0.493 118.469 119.070 -0.181 0.000 2.326 260 H HA -0.198 4.358 4.556 -0.000 0.000 0.301 260 H C 2.096 177.295 175.328 -0.214 0.000 1.081 260 H CA 1.921 57.826 56.048 -0.238 0.000 1.334 260 H CB 0.085 29.637 29.762 -0.349 0.000 1.385 260 H HN 0.249 nan 8.280 nan 0.000 0.504 261 Y N 0.376 120.623 120.300 -0.087 0.000 2.421 261 Y HA -0.091 4.458 4.550 -0.001 0.000 0.292 261 Y C 2.450 178.273 175.900 -0.128 0.000 1.136 261 Y CA 0.713 58.737 58.100 -0.125 0.000 1.255 261 Y CB -0.263 38.194 38.460 -0.006 0.000 0.991 261 Y HN 0.209 nan 8.280 nan 0.000 0.552 262 M N -0.251 119.342 119.600 -0.011 0.000 2.568 262 M HA 0.001 4.481 4.480 -0.000 0.000 0.226 262 M C -0.304 175.895 176.300 -0.169 0.000 1.148 262 M CA 0.574 55.824 55.300 -0.084 0.000 1.007 262 M CB 0.043 32.545 32.600 -0.163 0.000 1.651 262 M HN 0.047 nan 8.290 nan 0.000 0.488 263 D N -1.059 119.233 120.400 -0.180 0.000 2.945 263 D HA -0.148 4.491 4.640 -0.000 0.000 0.225 263 D C 0.690 176.887 176.300 -0.172 0.000 1.158 263 D CA 0.405 54.304 54.000 -0.168 0.000 0.805 263 D CB -1.468 39.270 40.800 -0.103 0.000 1.098 263 D HN 0.231 nan 8.370 nan 0.000 0.426 264 V N -1.148 118.631 119.914 -0.225 0.000 2.627 264 V HA 0.059 4.179 4.120 -0.000 0.000 0.239 264 V C 1.110 177.127 176.094 -0.129 0.000 1.077 264 V CA 0.579 62.738 62.300 -0.235 0.000 1.103 264 V CB 0.713 32.265 31.823 -0.450 0.000 0.802 264 V HN 0.076 nan 8.190 nan 0.000 0.482 265 V N 0.988 120.845 119.914 -0.095 0.000 2.347 265 V HA 0.286 4.406 4.120 -0.000 0.000 0.280 265 V C 1.141 177.278 176.094 0.071 0.000 1.021 265 V CA 0.092 62.374 62.300 -0.030 0.000 0.847 265 V CB 1.201 33.000 31.823 -0.040 0.000 0.990 265 V HN 0.362 nan 8.190 nan 0.000 0.444 266 S N 3.601 119.331 115.700 0.049 0.000 2.368 266 S HA -0.033 4.437 4.470 -0.000 0.000 0.225 266 S C 0.612 175.277 174.600 0.107 0.000 1.030 266 S CA 0.936 59.194 58.200 0.096 0.000 0.999 266 S CB 0.099 63.320 63.200 0.036 0.000 0.844 266 S HN 0.556 nan 8.310 nan 0.000 0.459 267 V N 3.125 123.039 119.914 0.001 0.000 2.447 267 V HA 0.308 4.428 4.120 -0.000 0.000 0.292 267 V C -2.539 173.491 176.094 -0.107 0.000 1.021 267 V CA -1.588 60.658 62.300 -0.090 0.000 0.850 267 V CB 1.857 33.666 31.823 -0.024 0.000 1.005 267 V HN 0.079 nan 8.190 nan 0.000 0.426 268 P HA 0.248 nan 4.420 nan 0.000 0.235 268 P C -0.288 176.974 177.300 -0.064 0.000 1.725 268 P CA 0.042 63.054 63.100 -0.147 0.000 0.894 268 P CB 0.108 31.660 31.700 -0.248 0.000 1.704 269 L N -0.097 121.127 121.223 0.000 0.000 2.325 269 L HA 0.362 4.702 4.340 -0.000 0.000 0.279 269 L C 0.672 177.635 176.870 0.155 0.000 1.054 269 L CA -0.799 54.077 54.840 0.060 0.000 0.804 269 L CB 1.320 43.418 42.059 0.065 0.000 1.200 269 L HN 0.036 nan 8.230 nan 0.000 0.436 270 C N 1.756 121.133 119.300 0.128 0.000 2.422 270 C HA 0.356 4.815 4.460 -0.000 0.000 0.364 270 C C 0.895 175.990 174.990 0.175 0.000 1.251 270 C CA -0.777 58.353 59.018 0.187 0.000 2.441 270 C CB 0.862 28.567 27.740 -0.057 0.000 2.393 270 C HN 0.734 nan 8.230 nan 0.000 0.606 271 R N 1.340 121.897 120.500 0.095 0.000 2.543 271 R HA 0.137 4.476 4.340 -0.000 0.000 0.277 271 R C 0.020 176.397 176.300 0.129 0.000 1.074 271 R CA -0.260 55.781 56.100 -0.099 0.000 1.076 271 R CB 0.442 30.509 30.300 -0.389 0.000 0.993 271 R HN 0.561 nan 8.270 nan 0.000 0.459 272 K N 3.492 123.905 120.400 0.021 0.000 2.489 272 K HA -0.006 4.314 4.320 -0.000 0.000 0.278 272 K C -1.504 175.081 176.600 -0.026 0.000 1.000 272 K CA -0.732 55.567 56.287 0.019 0.000 1.012 272 K CB 0.412 32.904 32.500 -0.013 0.000 0.903 272 K HN 0.490 nan 8.250 nan 0.000 0.485 273 P HA 0.078 nan 4.420 nan 0.000 0.257 273 P C -0.263 176.979 177.300 -0.096 0.000 1.281 273 P CA -0.182 62.857 63.100 -0.102 0.000 0.826 273 P CB 0.199 31.819 31.700 -0.134 0.000 1.237 274 F N 1.600 121.574 119.950 0.039 0.000 2.608 274 F HA 0.264 4.791 4.527 -0.000 0.000 0.380 274 F C 1.875 177.696 175.800 0.034 0.000 1.083 274 F CA 0.581 58.611 58.000 0.050 0.000 1.266 274 F CB -0.068 38.986 39.000 0.090 0.000 1.076 274 F HN -0.062 nan 8.300 nan 0.000 0.574 275 G N 3.539 112.474 108.800 0.226 0.000 2.543 275 G HA2 0.569 4.529 3.960 -0.000 0.000 0.290 275 G HA3 0.569 4.529 3.960 -0.000 0.000 0.290 275 G C -2.553 172.426 174.900 0.131 0.000 1.310 275 G CA -1.210 43.973 45.100 0.138 0.000 1.025 275 G HN 0.429 nan 8.290 nan 0.000 0.502 276 P HA 0.282 nan 4.420 nan 0.000 0.276 276 P C -0.122 177.228 177.300 0.084 0.000 1.261 276 P CA -0.458 62.684 63.100 0.070 0.000 0.800 276 P CB 0.954 32.682 31.700 0.047 0.000 1.066 277 V N 1.313 121.274 119.914 0.078 0.000 2.740 277 V HA -0.014 4.106 4.120 -0.000 0.000 0.303 277 V C 1.087 177.265 176.094 0.139 0.000 1.054 277 V CA 0.164 62.535 62.300 0.119 0.000 1.106 277 V CB -0.137 31.753 31.823 0.112 0.000 0.957 277 V HN 0.614 nan 8.190 nan 0.000 0.486 278 D N 3.524 124.050 120.400 0.211 0.000 2.383 278 D HA 0.013 4.653 4.640 -0.000 0.000 0.252 278 D C 1.155 177.501 176.300 0.078 0.000 1.166 278 D CA 0.014 54.088 54.000 0.125 0.000 0.879 278 D CB 1.008 41.862 40.800 0.090 0.000 1.164 278 D HN 0.665 nan 8.370 nan 0.000 0.462 279 E N 2.919 123.135 120.200 0.027 0.000 2.171 279 E HA -0.240 4.110 4.350 -0.000 0.000 0.197 279 E C 1.847 178.439 176.600 -0.013 0.000 0.997 279 E CA 0.913 57.331 56.400 0.029 0.000 0.810 279 E CB 0.072 29.782 29.700 0.016 0.000 0.738 279 E HN 0.605 nan 8.360 nan 0.000 0.467 280 K N 0.316 120.640 120.400 -0.128 0.000 2.280 280 K HA -0.168 4.152 4.320 -0.000 0.000 0.202 280 K C 1.121 177.606 176.600 -0.192 0.000 1.047 280 K CA 1.250 57.413 56.287 -0.207 0.000 0.942 280 K CB -0.166 32.137 32.500 -0.328 0.000 0.739 280 K HN 0.149 nan 8.250 nan 0.000 0.457 281 Y N 1.315 121.641 120.300 0.043 0.000 2.511 281 Y HA 0.172 4.722 4.550 -0.001 0.000 0.279 281 Y C 1.855 177.796 175.900 0.068 0.000 1.157 281 Y CA -0.197 57.932 58.100 0.049 0.000 1.300 281 Y CB -0.016 38.474 38.460 0.050 0.000 1.052 281 Y HN -0.060 nan 8.280 nan 0.000 0.529 282 L N 0.360 121.701 121.223 0.198 0.000 2.046 282 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 282 L C -0.367 176.560 176.870 0.094 0.000 1.077 282 L CA 1.330 56.291 54.840 0.201 0.000 0.747 282 L CB -1.622 40.556 42.059 0.199 0.000 0.896 282 L HN 0.183 nan 8.230 nan 0.000 0.432 283 P HA -0.170 nan 4.420 nan 0.000 0.215 283 P C 1.327 178.631 177.300 0.007 0.000 1.157 283 P CA 1.303 64.399 63.100 -0.006 0.000 0.868 283 P CB 0.077 31.781 31.700 0.006 0.000 0.788 284 E N -0.609 119.632 120.200 0.068 0.000 2.058 284 E HA -0.151 4.199 4.350 -0.000 0.000 0.194 284 E C 2.046 178.687 176.600 0.069 0.000 0.997 284 E CA 0.958 57.403 56.400 0.075 0.000 0.801 284 E CB -0.664 29.110 29.700 0.123 0.000 0.746 284 E HN 0.187 nan 8.360 nan 0.000 0.450 285 L N 0.765 122.054 121.223 0.111 0.000 2.056 285 L HA -0.196 4.144 4.340 -0.000 0.000 0.207 285 L C 2.584 179.521 176.870 0.112 0.000 1.078 285 L CA 1.196 56.128 54.840 0.153 0.000 0.749 285 L CB -0.301 41.911 42.059 0.255 0.000 0.901 285 L HN 0.054 nan 8.230 nan 0.000 0.433 286 K N 0.353 120.685 120.400 -0.113 0.000 2.002 286 K HA -0.188 4.132 4.320 -0.000 0.000 0.209 286 K C 2.187 178.691 176.600 -0.160 0.000 1.048 286 K CA 1.368 57.388 56.287 -0.444 0.000 0.930 286 K CB -0.162 31.869 32.500 -0.783 0.000 0.714 286 K HN 0.230 nan 8.250 nan 0.000 0.438 287 A N 1.474 124.238 122.820 -0.094 0.000 1.892 287 A HA -0.207 4.113 4.320 -0.000 0.000 0.218 287 A C 2.096 179.686 177.584 0.010 0.000 1.188 287 A CA 1.823 53.840 52.037 -0.033 0.000 0.631 287 A CB -0.806 18.185 19.000 -0.014 0.000 0.822 287 A HN 0.455 nan 8.150 nan 0.000 0.447 288 L N -0.322 120.922 121.223 0.036 0.000 2.046 288 L HA -0.042 4.298 4.340 -0.000 0.000 0.208 288 L C 2.621 179.545 176.870 0.091 0.000 1.077 288 L CA 2.296 57.175 54.840 0.065 0.000 0.747 288 L CB -0.943 41.160 42.059 0.073 0.000 0.896 288 L HN 0.348 nan 8.230 nan 0.000 0.432 289 A N -0.828 122.054 122.820 0.103 0.000 1.892 289 A HA -0.313 4.007 4.320 -0.000 0.000 0.218 289 A C 2.228 179.874 177.584 0.105 0.000 1.188 289 A CA 2.184 54.301 52.037 0.132 0.000 0.631 289 A CB -0.734 18.371 19.000 0.175 0.000 0.822 289 A HN 0.679 nan 8.150 nan 0.000 0.447 290 Q N -1.158 118.676 119.800 0.056 0.000 2.050 290 Q HA -0.237 4.102 4.340 -0.000 0.000 0.202 290 Q C 2.425 178.460 176.000 0.058 0.000 0.980 290 Q CA 1.653 57.481 55.803 0.042 0.000 0.840 290 Q CB -0.237 28.504 28.738 0.005 0.000 0.898 290 Q HN 0.811 nan 8.270 nan 0.000 0.424 291 Q N 0.596 120.432 119.800 0.060 0.000 2.029 291 Q HA -0.244 4.096 4.340 -0.000 0.000 0.209 291 Q C 2.077 178.146 176.000 0.114 0.000 0.999 291 Q CA 1.617 57.464 55.803 0.073 0.000 0.857 291 Q CB -0.209 28.571 28.738 0.069 0.000 0.926 291 Q HN 0.413 nan 8.270 nan 0.000 0.415 292 L N -0.268 121.053 121.223 0.164 0.000 2.141 292 L HA -0.191 4.149 4.340 -0.000 0.000 0.209 292 L C 2.613 179.630 176.870 0.246 0.000 1.094 292 L CA 0.793 55.802 54.840 0.281 0.000 0.763 292 L CB -0.229 42.032 42.059 0.336 0.000 0.908 292 L HN 0.391 nan 8.230 nan 0.000 0.437 293 M N -0.739 118.962 119.600 0.169 0.000 2.132 293 M HA -0.240 4.239 4.480 -0.000 0.000 0.263 293 M C 2.878 179.196 176.300 0.031 0.000 1.065 293 M CA 2.256 57.621 55.300 0.108 0.000 1.122 293 M CB -0.676 31.982 32.600 0.096 0.000 1.365 293 M HN 0.409 nan 8.290 nan 0.000 0.411 294 Q N 0.933 120.754 119.800 0.035 0.000 2.030 294 Q HA -0.162 4.178 4.340 -0.000 0.000 0.204 294 Q C 1.253 177.238 176.000 -0.025 0.000 0.986 294 Q CA 1.999 57.806 55.803 0.006 0.000 0.843 294 Q CB -0.941 nan 28.738 nan 0.000 0.904 294 Q HN 0.714 nan 8.270 nan 0.000 0.420 295 E N 0.000 120.201 120.200 0.002 0.000 2.725 295 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 295 E CA 0.000 56.375 56.400 -0.041 0.000 0.976 295 E CB 0.000 29.774 29.700 0.123 0.000 0.812 295 E HN 0.000 nan 8.360 nan 0.000 0.440