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 1vyp_1_X DATA FIRST_RESID 3 DATA SEQUENCE EKLFTPLKVG AVTAPNRVFM APLTRLRSIE PGDIPTPLMG EYYRQRASAG DATA SEQUENCE LIISEATQIS AQAKGYAGAP GLHSPEQIAA WKKITAGVHA EDGRIAVQLF DATA SEQUENCE HTGRISHSSI QPGGQAPVSA SALNANTRTS LRDENGNAIR VDTTTPRALE DATA SEQUENCE LDEIPGIVND FRQAVANARE AGFDLVELHS AHGYLLHQFL SPSSNQRTDQ DATA SEQUENCE YGGSVENRAR LVLEVVDAVC NEWSADRIGI RVSPIGTFQN VDNGPNEEAD DATA SEQUENCE ALYLIEELAK RGIAYLHMSE TDLAGGKPYS EAFRQKVRER FHGVIIGAGA DATA SEQUENCE YTAEKAEDLI GKGLIDAVAF GRDYIANPDL VARLQKKAEL NPQRPESFYG DATA SEQUENCE GGAEGYTDYP SL 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 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.619 176.600 0.032 0.000 1.382 3 E CA 0.000 56.431 56.400 0.052 0.000 0.976 3 E CB 0.000 29.767 29.700 0.112 0.000 0.812 4 K N 1.087 121.465 120.400 -0.037 0.000 2.402 4 K HA 0.299 4.616 4.320 -0.004 0.000 0.203 4 K C 1.499 177.994 176.600 -0.175 0.000 1.077 4 K CA -0.124 56.123 56.287 -0.068 0.000 1.051 4 K CB 0.464 32.927 32.500 -0.062 0.000 0.907 4 K HN 0.413 nan 8.250 nan 0.000 0.554 5 L N 0.401 121.408 121.223 -0.360 0.000 2.265 5 L HA -0.078 4.259 4.340 -0.004 0.000 0.215 5 L C 0.627 177.030 176.870 -0.778 0.000 1.117 5 L CA 1.348 55.792 54.840 -0.660 0.000 0.782 5 L CB -0.041 41.427 42.059 -0.984 0.000 0.914 5 L HN 0.126 nan 8.230 nan 0.000 0.441 6 F N -1.239 118.722 119.950 0.019 0.000 2.772 6 F HA 0.157 4.682 4.527 -0.004 0.000 0.302 6 F C 0.995 176.808 175.800 0.022 0.000 1.136 6 F CA -0.701 57.315 58.000 0.026 0.000 1.322 6 F CB -0.402 38.610 39.000 0.020 0.000 0.967 6 F HN -0.137 nan 8.300 nan 0.000 0.513 7 T N -2.065 112.525 114.554 0.060 0.000 2.888 7 T HA 0.612 4.960 4.350 -0.004 0.000 0.284 7 T C -2.880 171.842 174.700 0.037 0.000 1.017 7 T CA -2.781 59.350 62.100 0.051 0.000 1.022 7 T CB 2.412 71.293 68.868 0.021 0.000 1.013 7 T HN -0.269 nan 8.240 nan 0.000 0.465 8 P HA 0.461 nan 4.420 nan 0.000 0.272 8 P C -1.132 176.186 177.300 0.030 0.000 1.230 8 P CA -0.650 62.476 63.100 0.044 0.000 0.788 8 P CB 0.374 32.097 31.700 0.039 0.000 0.949 9 L N 0.872 122.122 121.223 0.045 0.000 2.505 9 L HA 0.424 4.761 4.340 -0.004 0.000 0.266 9 L C -0.574 176.326 176.870 0.051 0.000 0.954 9 L CA -0.732 54.132 54.840 0.040 0.000 0.852 9 L CB 1.751 43.837 42.059 0.044 0.000 1.282 9 L HN 0.120 nan 8.230 nan 0.000 0.403 10 K N 3.922 124.341 120.400 0.033 0.000 2.349 10 K HA 0.565 4.882 4.320 -0.004 0.000 0.288 10 K C -1.362 175.264 176.600 0.044 0.000 1.058 10 K CA -0.351 55.953 56.287 0.028 0.000 0.953 10 K CB 0.715 33.222 32.500 0.011 0.000 0.997 10 K HN 0.529 nan 8.250 nan 0.000 0.477 11 V N 5.677 125.621 119.914 0.050 0.000 2.266 11 V HA 0.304 4.422 4.120 -0.004 0.000 0.271 11 V C 0.942 177.066 176.094 0.050 0.000 1.032 11 V CA -0.041 62.308 62.300 0.082 0.000 0.806 11 V CB 0.044 31.929 31.823 0.102 0.000 1.052 11 V HN 1.189 nan 8.190 nan 0.000 0.449 12 G N 4.780 113.600 108.800 0.033 0.000 2.651 12 G HA2 -0.268 3.690 3.960 -0.004 0.000 0.315 12 G HA3 -0.268 3.690 3.960 -0.004 0.000 0.315 12 G C 1.160 176.034 174.900 -0.044 0.000 1.258 12 G CA 0.780 45.867 45.100 -0.022 0.000 1.002 12 G HN 1.412 nan 8.290 nan 0.000 0.551 13 A N -0.241 122.529 122.820 -0.083 0.000 2.209 13 A HA 0.501 4.818 4.320 -0.004 0.000 0.212 13 A C 1.386 178.940 177.584 -0.050 0.000 1.158 13 A CA 2.479 54.468 52.037 -0.080 0.000 0.742 13 A CB -0.732 18.191 19.000 -0.130 0.000 0.790 13 A HN 2.208 nan 8.150 nan 0.000 0.472 14 V N -4.800 115.092 119.914 -0.038 0.000 3.113 14 V HA 0.779 4.897 4.120 -0.004 0.000 0.316 14 V C -0.460 175.627 176.094 -0.011 0.000 1.125 14 V CA -0.620 61.665 62.300 -0.025 0.000 1.026 14 V CB 1.595 33.401 31.823 -0.028 0.000 1.080 14 V HN -0.038 nan 8.190 nan 0.000 0.444 15 T N 2.308 116.858 114.554 -0.006 0.000 2.791 15 T HA 0.752 5.100 4.350 -0.004 0.000 0.288 15 T C 0.010 174.718 174.700 0.013 0.000 0.999 15 T CA 0.177 62.282 62.100 0.009 0.000 0.952 15 T CB 1.038 69.912 68.868 0.010 0.000 0.938 15 T HN 1.322 nan 8.240 nan 0.000 0.444 16 A N 5.287 128.127 122.820 0.033 0.000 2.366 16 A HA 0.548 4.866 4.320 -0.004 0.000 0.272 16 A C -1.212 176.419 177.584 0.078 0.000 1.135 16 A CA -1.411 50.658 52.037 0.052 0.000 0.804 16 A CB 0.322 19.402 19.000 0.133 0.000 1.064 16 A HN 0.531 nan 8.150 nan 0.000 0.499 17 P HA -0.003 nan 4.420 nan 0.000 0.236 17 P C -0.338 177.030 177.300 0.113 0.000 1.177 17 P CA 0.816 63.966 63.100 0.083 0.000 0.773 17 P CB -0.107 31.637 31.700 0.074 0.000 0.878 18 N N -1.707 117.079 118.700 0.143 0.000 2.934 18 N HA 0.292 5.030 4.740 -0.004 0.000 0.253 18 N C -0.218 175.380 175.510 0.147 0.000 1.466 18 N CA -0.972 52.160 53.050 0.137 0.000 0.858 18 N CB 0.530 39.143 38.487 0.209 0.000 1.459 18 N HN -0.409 nan 8.380 nan 0.000 0.532 19 R N -0.524 119.965 120.500 -0.018 0.000 2.507 19 R HA 0.361 4.699 4.340 -0.004 0.000 0.298 19 R C -0.617 175.516 176.300 -0.279 0.000 0.999 19 R CA -0.222 55.739 56.100 -0.231 0.000 1.082 19 R CB 0.419 30.529 30.300 -0.316 0.000 1.246 19 R HN 0.333 nan 8.270 nan 0.000 0.553 20 V N 2.915 122.874 119.914 0.075 0.000 2.304 20 V HA 0.245 4.362 4.120 -0.004 0.000 0.262 20 V C -0.472 175.938 176.094 0.527 0.000 1.061 20 V CA -0.257 62.204 62.300 0.268 0.000 0.872 20 V CB 0.041 32.047 31.823 0.304 0.000 1.077 20 V HN 0.041 nan 8.190 nan 0.000 0.480 21 F N 3.561 123.560 119.950 0.082 0.000 2.432 21 F HA 0.551 5.076 4.527 -0.004 0.000 0.329 21 F C 0.367 176.197 175.800 0.049 0.000 1.076 21 F CA -2.046 55.939 58.000 -0.025 0.000 1.018 21 F CB 1.711 40.581 39.000 -0.218 0.000 1.201 21 F HN 0.346 nan 8.300 nan 0.000 0.489 22 M N 2.855 122.411 119.600 -0.073 0.000 2.084 22 M HA 0.568 5.045 4.480 -0.004 0.000 0.351 22 M C -0.272 176.004 176.300 -0.041 0.000 1.240 22 M CA -0.416 54.703 55.300 -0.301 0.000 1.083 22 M CB 0.471 32.571 32.600 -0.833 0.000 1.593 22 M HN 0.683 nan 8.290 nan 0.000 0.463 23 A N 7.522 130.395 122.820 0.088 0.000 2.466 23 A HA 0.474 4.791 4.320 -0.004 0.000 0.238 23 A C -2.437 175.199 177.584 0.087 0.000 1.074 23 A CA -1.128 50.981 52.037 0.121 0.000 0.774 23 A CB -0.655 18.432 19.000 0.145 0.000 1.015 23 A HN 0.652 nan 8.150 nan 0.000 0.498 24 P HA 0.272 nan 4.420 nan 0.000 0.267 24 P C -1.167 176.170 177.300 0.061 0.000 1.209 24 P CA 0.548 63.670 63.100 0.038 0.000 0.763 24 P CB 0.303 31.962 31.700 -0.068 0.000 0.816 25 L N 3.063 124.345 121.223 0.097 0.000 2.457 25 L HA 0.256 4.593 4.340 -0.004 0.000 0.266 25 L C 0.426 177.351 176.870 0.092 0.000 0.979 25 L CA -0.406 54.484 54.840 0.083 0.000 0.857 25 L CB 1.691 43.794 42.059 0.073 0.000 1.213 25 L HN 0.180 nan 8.230 nan 0.000 0.418 26 T N 3.119 117.718 114.554 0.074 0.000 2.829 26 T HA 0.148 4.495 4.350 -0.004 0.000 0.293 26 T C 1.003 175.784 174.700 0.134 0.000 0.970 26 T CA -0.060 62.089 62.100 0.082 0.000 1.168 26 T CB 0.473 69.355 68.868 0.024 0.000 0.911 26 T HN 0.436 nan 8.240 nan 0.000 0.535 27 R N 2.177 122.726 120.500 0.081 0.000 2.469 27 R HA 0.255 4.592 4.340 -0.004 0.000 0.250 27 R C 0.692 176.992 176.300 -0.000 0.000 0.909 27 R CA -0.196 55.902 56.100 -0.003 0.000 1.050 27 R CB -0.255 29.956 30.300 -0.148 0.000 1.256 27 R HN 0.706 nan 8.270 nan 0.000 0.550 28 L N 1.506 122.756 121.223 0.045 0.000 3.597 28 L HA -0.273 4.064 4.340 -0.004 0.000 0.440 28 L C 0.410 177.256 176.870 -0.039 0.000 1.277 28 L CA 0.559 55.433 54.840 0.056 0.000 0.852 28 L CB -1.148 41.001 42.059 0.151 0.000 1.708 28 L HN 0.143 nan 8.230 nan 0.000 0.885 29 R N -1.329 119.092 120.500 -0.132 0.000 2.543 29 R HA 0.247 4.584 4.340 -0.004 0.000 0.323 29 R C 0.724 176.946 176.300 -0.130 0.000 1.002 29 R CA -0.142 55.836 56.100 -0.203 0.000 1.106 29 R CB 0.832 30.851 30.300 -0.468 0.000 1.280 29 R HN 0.248 nan 8.270 nan 0.000 0.549 30 S N 0.712 116.369 115.700 -0.072 0.000 2.593 30 S HA 0.167 4.634 4.470 -0.004 0.000 0.269 30 S C 0.466 175.038 174.600 -0.047 0.000 1.334 30 S CA -0.480 57.682 58.200 -0.063 0.000 1.015 30 S CB 1.346 64.525 63.200 -0.035 0.000 0.912 30 S HN -0.048 nan 8.310 nan 0.000 0.541 31 I N 1.853 122.392 120.570 -0.053 0.000 2.496 31 I HA 0.187 4.354 4.170 -0.004 0.000 0.285 31 I C 0.559 176.665 176.117 -0.018 0.000 1.080 31 I CA -0.246 61.032 61.300 -0.036 0.000 1.404 31 I CB 0.082 38.057 38.000 -0.042 0.000 1.403 31 I HN 0.724 nan 8.210 nan 0.000 0.539 32 E N 5.485 125.680 120.200 -0.008 0.000 2.199 32 E HA 0.515 4.862 4.350 -0.004 0.000 0.269 32 E C -2.273 174.328 176.600 0.000 0.000 0.899 32 E CA -1.442 54.960 56.400 0.003 0.000 0.772 32 E CB 1.432 31.140 29.700 0.012 0.000 1.155 32 E HN 0.619 nan 8.360 nan 0.000 0.408 33 P HA 0.245 nan 4.420 nan 0.000 0.274 33 P C 0.428 177.732 177.300 0.007 0.000 1.231 33 P CA -0.132 62.974 63.100 0.010 0.000 0.790 33 P CB 1.053 32.760 31.700 0.011 0.000 0.951 34 G N 0.558 109.368 108.800 0.017 0.000 2.231 34 G HA2 -0.189 3.768 3.960 -0.004 0.000 0.206 34 G HA3 -0.189 3.768 3.960 -0.004 0.000 0.206 34 G C -0.054 174.846 174.900 0.001 0.000 0.996 34 G CA 0.071 45.176 45.100 0.009 0.000 0.645 34 G HN 0.596 nan 8.290 nan 0.000 0.498 35 D N -0.015 120.393 120.400 0.013 0.000 2.697 35 D HA -0.168 4.469 4.640 -0.004 0.000 0.238 35 D C 0.504 176.788 176.300 -0.027 0.000 1.152 35 D CA 1.592 55.605 54.000 0.022 0.000 0.666 35 D CB -1.584 39.262 40.800 0.076 0.000 1.037 35 D HN 0.772 nan 8.370 nan 0.000 0.423 36 I N -0.163 120.369 120.570 -0.064 0.000 2.336 36 I HA 0.268 4.435 4.170 -0.004 0.000 0.292 36 I C -1.984 174.017 176.117 -0.193 0.000 0.991 36 I CA -2.087 59.138 61.300 -0.125 0.000 1.227 36 I CB 1.303 39.246 38.000 -0.095 0.000 1.366 36 I HN -0.329 nan 8.210 nan 0.000 0.466 37 P HA 0.051 nan 4.420 nan 0.000 0.268 37 P C -0.322 176.830 177.300 -0.245 0.000 1.208 37 P CA -0.014 62.820 63.100 -0.443 0.000 0.777 37 P CB 0.493 31.609 31.700 -0.973 0.000 0.875 38 T N -1.521 112.940 114.554 -0.155 0.000 2.930 38 T HA 0.480 4.828 4.350 -0.004 0.000 0.290 38 T C -2.162 172.524 174.700 -0.023 0.000 1.052 38 T CA -2.256 59.800 62.100 -0.074 0.000 1.017 38 T CB 1.185 70.025 68.868 -0.046 0.000 1.137 38 T HN 0.045 nan 8.240 nan 0.000 0.511 39 P HA -0.026 nan 4.420 nan 0.000 0.218 39 P C 1.630 178.968 177.300 0.063 0.000 1.148 39 P CA 0.301 63.416 63.100 0.025 0.000 0.822 39 P CB -0.018 31.692 31.700 0.016 0.000 0.784 40 L N -1.366 119.902 121.223 0.075 0.000 2.046 40 L HA -0.131 4.207 4.340 -0.004 0.000 0.208 40 L C 2.312 179.323 176.870 0.235 0.000 1.077 40 L CA 1.914 56.839 54.840 0.141 0.000 0.747 40 L CB -1.022 41.119 42.059 0.136 0.000 0.896 40 L HN -0.122 nan 8.230 nan 0.000 0.432 41 M N -0.992 118.744 119.600 0.227 0.000 2.108 41 M HA -0.148 4.329 4.480 -0.004 0.000 0.261 41 M C 2.179 178.664 176.300 0.308 0.000 1.066 41 M CA 1.796 57.267 55.300 0.284 0.000 1.107 41 M CB -1.133 31.581 32.600 0.191 0.000 1.356 41 M HN 0.455 nan 8.290 nan 0.000 0.406 42 G N -0.097 108.831 108.800 0.214 0.000 2.440 42 G HA2 -0.269 3.689 3.960 -0.004 0.000 0.218 42 G HA3 -0.269 3.689 3.960 -0.004 0.000 0.218 42 G C 1.354 176.351 174.900 0.162 0.000 1.154 42 G CA 1.227 46.446 45.100 0.198 0.000 0.767 42 G HN 0.570 nan 8.290 nan 0.000 0.552 43 E N -0.645 119.624 120.200 0.116 0.000 2.051 43 E HA -0.214 4.133 4.350 -0.004 0.000 0.192 43 E C 2.085 178.709 176.600 0.040 0.000 0.991 43 E CA 1.028 57.471 56.400 0.070 0.000 0.799 43 E CB -0.352 29.385 29.700 0.063 0.000 0.748 43 E HN 0.531 nan 8.360 nan 0.000 0.449 44 Y N 0.081 120.274 120.300 -0.178 0.000 2.128 44 Y HA -0.317 4.231 4.550 -0.004 0.000 0.284 44 Y C 1.778 177.517 175.900 -0.268 0.000 1.154 44 Y CA 2.138 59.992 58.100 -0.409 0.000 1.149 44 Y CB -0.562 37.339 38.460 -0.932 0.000 0.976 44 Y HN 0.124 nan 8.280 nan 0.000 0.505 45 Y N 0.142 120.385 120.300 -0.096 0.000 2.242 45 Y HA -0.125 4.422 4.550 -0.005 0.000 0.291 45 Y C 2.842 178.649 175.900 -0.156 0.000 1.137 45 Y CA 1.738 59.728 58.100 -0.183 0.000 1.181 45 Y CB -0.715 37.755 38.460 0.016 0.000 0.989 45 Y HN 0.076 nan 8.280 nan 0.000 0.527 46 R N 0.418 120.956 120.500 0.063 0.000 2.096 46 R HA -0.206 4.131 4.340 -0.004 0.000 0.235 46 R C 2.014 178.302 176.300 -0.020 0.000 1.127 46 R CA 1.651 57.760 56.100 0.015 0.000 0.968 46 R CB -0.177 30.138 30.300 0.024 0.000 0.861 46 R HN 0.431 nan 8.270 nan 0.000 0.440 47 Q N -0.454 119.315 119.800 -0.053 0.000 2.226 47 Q HA -0.145 4.192 4.340 -0.004 0.000 0.204 47 Q C 1.292 177.260 176.000 -0.054 0.000 0.975 47 Q CA 1.335 57.105 55.803 -0.055 0.000 0.866 47 Q CB 0.135 28.829 28.738 -0.073 0.000 0.915 47 Q HN 0.277 nan 8.270 nan 0.000 0.440 48 R N -0.776 119.663 120.500 -0.101 0.000 2.427 48 R HA 0.238 4.576 4.340 -0.004 0.000 0.262 48 R C 1.306 177.577 176.300 -0.048 0.000 0.943 48 R CA 0.179 56.236 56.100 -0.072 0.000 1.081 48 R CB 0.492 30.644 30.300 -0.248 0.000 1.166 48 R HN 0.067 nan 8.270 nan 0.000 0.534 49 A N 0.822 123.626 122.820 -0.026 0.000 2.209 49 A HA -0.099 4.218 4.320 -0.004 0.000 0.212 49 A C 1.946 179.535 177.584 0.009 0.000 1.158 49 A CA 1.256 53.282 52.037 -0.020 0.000 0.742 49 A CB -0.203 18.790 19.000 -0.013 0.000 0.790 49 A HN 0.338 nan 8.150 nan 0.000 0.472 50 S N -0.158 115.569 115.700 0.044 0.000 2.522 50 S HA 0.391 4.859 4.470 -0.004 0.000 0.227 50 S C 1.053 175.722 174.600 0.115 0.000 0.986 50 S CA 0.312 58.556 58.200 0.074 0.000 0.929 50 S CB -0.707 62.540 63.200 0.078 0.000 0.769 50 S HN 0.896 nan 8.310 nan 0.000 0.529 51 A N 1.279 124.166 122.820 0.111 0.000 2.561 51 A HA 0.512 4.830 4.320 -0.004 0.000 0.234 51 A C 1.648 179.273 177.584 0.067 0.000 1.055 51 A CA 0.170 52.286 52.037 0.132 0.000 0.756 51 A CB -0.527 18.409 19.000 -0.106 0.000 0.986 51 A HN 0.451 nan 8.150 nan 0.000 0.505 52 G N 0.426 109.323 108.800 0.162 0.000 2.469 52 G HA2 0.114 4.072 3.960 -0.004 0.000 0.219 52 G HA3 0.114 4.072 3.960 -0.004 0.000 0.219 52 G C 0.341 175.081 174.900 -0.267 0.000 1.150 52 G CA 1.688 46.854 45.100 0.111 0.000 0.763 52 G HN 1.139 nan 8.290 nan 0.000 0.561 53 L N -0.622 120.256 121.223 -0.576 0.000 2.526 53 L HA 0.544 4.882 4.340 -0.004 0.000 0.263 53 L C -1.156 175.433 176.870 -0.468 0.000 0.943 53 L CA -0.845 53.572 54.840 -0.705 0.000 0.859 53 L CB 1.922 43.180 42.059 -1.335 0.000 1.313 53 L HN 0.023 nan 8.230 nan 0.000 0.406 54 I N 5.514 125.905 120.570 -0.299 0.000 2.365 54 I HA 0.376 4.544 4.170 -0.004 0.000 0.291 54 I C -0.380 175.634 176.117 -0.172 0.000 1.004 54 I CA -0.245 60.920 61.300 -0.224 0.000 1.311 54 I CB 1.091 39.001 38.000 -0.149 0.000 1.401 54 I HN 0.474 nan 8.210 nan 0.000 0.491 55 I N 5.725 126.226 120.570 -0.115 0.000 2.339 55 I HA 0.188 4.356 4.170 -0.004 0.000 0.290 55 I C 0.675 176.790 176.117 -0.004 0.000 0.994 55 I CA -0.376 60.887 61.300 -0.060 0.000 1.191 55 I CB 1.579 39.577 38.000 -0.004 0.000 1.343 55 I HN 0.630 nan 8.210 nan 0.000 0.458 56 S N 5.136 120.801 115.700 -0.058 0.000 2.589 56 S HA 0.114 4.582 4.470 -0.004 0.000 0.265 56 S C 0.249 174.912 174.600 0.105 0.000 1.342 56 S CA -0.777 57.453 58.200 0.050 0.000 1.005 56 S CB 0.571 63.686 63.200 -0.141 0.000 0.909 56 S HN 0.704 nan 8.310 nan 0.000 0.555 57 E N 0.873 121.242 120.200 0.282 0.000 2.508 57 E HA 0.156 4.504 4.350 -0.004 0.000 0.266 57 E C 0.274 176.845 176.600 -0.048 0.000 1.010 57 E CA -0.109 56.377 56.400 0.143 0.000 0.955 57 E CB 0.079 29.924 29.700 0.242 0.000 0.946 57 E HN 0.860 nan 8.360 nan 0.000 0.454 58 A N 3.397 126.062 122.820 -0.258 0.000 2.567 58 A HA 0.125 4.442 4.320 -0.004 0.000 0.240 58 A C -0.122 177.201 177.584 -0.435 0.000 1.053 58 A CA 0.359 52.007 52.037 -0.649 0.000 0.755 58 A CB 0.012 18.169 19.000 -1.405 0.000 0.978 58 A HN 0.585 nan 8.150 nan 0.000 0.507 59 T N 4.215 118.619 114.554 -0.250 0.000 2.840 59 T HA 0.405 4.752 4.350 -0.004 0.000 0.287 59 T C -0.206 174.668 174.700 0.291 0.000 0.991 59 T CA -0.637 61.525 62.100 0.102 0.000 0.964 59 T CB 1.225 70.117 68.868 0.039 0.000 0.954 59 T HN 0.788 nan 8.240 nan 0.000 0.438 60 Q N 3.879 123.927 119.800 0.413 0.000 2.352 60 Q HA 0.241 4.578 4.340 -0.004 0.000 0.260 60 Q C 1.039 177.137 176.000 0.163 0.000 0.976 60 Q CA -0.373 55.610 55.803 0.301 0.000 0.881 60 Q CB 0.863 29.683 28.738 0.136 0.000 1.235 60 Q HN 0.942 nan 8.270 nan 0.000 0.419 61 I N -0.993 119.564 120.570 -0.021 0.000 3.111 61 I HA 0.034 4.201 4.170 -0.004 0.000 0.272 61 I C 0.243 176.309 176.117 -0.085 0.000 1.268 61 I CA 0.248 61.495 61.300 -0.089 0.000 1.467 61 I CB 0.039 37.816 38.000 -0.371 0.000 1.087 61 I HN 0.629 nan 8.210 nan 0.000 0.467 62 S N -0.754 114.822 115.700 -0.208 0.000 2.615 62 S HA 0.678 5.146 4.470 -0.004 0.000 0.268 62 S C 0.439 174.702 174.600 -0.562 0.000 1.146 62 S CA -0.347 57.526 58.200 -0.545 0.000 0.818 62 S CB 1.326 64.317 63.200 -0.349 0.000 1.111 62 S HN 0.109 nan 8.310 nan 0.000 0.465 63 A N 0.741 123.189 122.820 -0.620 0.000 1.902 63 A HA -0.097 4.221 4.320 -0.004 0.000 0.217 63 A C 2.113 179.574 177.584 -0.205 0.000 1.181 63 A CA 1.947 53.822 52.037 -0.271 0.000 0.623 63 A CB -1.202 17.695 19.000 -0.171 0.000 0.818 63 A HN 0.900 nan 8.150 nan 0.000 0.443 64 Q N -0.480 119.184 119.800 -0.227 0.000 2.124 64 Q HA -0.134 4.203 4.340 -0.004 0.000 0.202 64 Q C 2.019 177.784 176.000 -0.391 0.000 0.977 64 Q CA 1.453 57.139 55.803 -0.195 0.000 0.850 64 Q CB -0.319 28.366 28.738 -0.090 0.000 0.901 64 Q HN 0.604 nan 8.270 nan 0.000 0.429 65 A N 0.989 123.414 122.820 -0.659 0.000 2.172 65 A HA -0.075 4.243 4.320 -0.004 0.000 0.216 65 A C 1.044 178.301 177.584 -0.544 0.000 1.154 65 A CA 0.329 51.752 52.037 -1.023 0.000 0.701 65 A CB -0.283 18.204 19.000 -0.854 0.000 0.789 65 A HN 0.266 nan 8.150 nan 0.000 0.465 66 K N 0.103 120.339 120.400 -0.274 0.000 2.412 66 K HA 0.256 4.573 4.320 -0.004 0.000 0.281 66 K C 0.926 177.478 176.600 -0.079 0.000 1.027 66 K CA 0.518 56.747 56.287 -0.096 0.000 0.989 66 K CB 0.441 32.943 32.500 0.003 0.000 0.935 66 K HN 0.129 nan 8.250 nan 0.000 0.475 67 G N 3.387 112.196 108.800 0.016 0.000 2.833 67 G HA2 0.082 4.040 3.960 -0.004 0.000 0.214 67 G HA3 0.082 4.040 3.960 -0.004 0.000 0.214 67 G C -0.805 174.008 174.900 -0.145 0.000 1.075 67 G CA 0.061 45.145 45.100 -0.026 0.000 0.799 67 G HN 0.535 nan 8.290 nan 0.000 0.541 68 Y N 0.499 120.852 120.300 0.088 0.000 2.373 68 Y HA 0.655 5.203 4.550 -0.003 0.000 0.336 68 Y C 0.280 176.223 175.900 0.071 0.000 0.979 68 Y CA -1.660 56.493 58.100 0.089 0.000 1.080 68 Y CB 1.837 40.375 38.460 0.130 0.000 1.190 68 Y HN 0.121 nan 8.280 nan 0.000 0.446 69 A N 1.727 124.635 122.820 0.147 0.000 2.492 69 A HA 0.465 4.782 4.320 -0.004 0.000 0.254 69 A C 1.306 178.962 177.584 0.120 0.000 1.091 69 A CA 0.960 53.058 52.037 0.102 0.000 0.768 69 A CB -0.791 18.238 19.000 0.047 0.000 1.028 69 A HN 1.635 nan 8.150 nan 0.000 0.498 70 G N 0.898 109.756 108.800 0.096 0.000 2.194 70 G HA2 0.155 4.112 3.960 -0.004 0.000 0.236 70 G HA3 0.155 4.112 3.960 -0.004 0.000 0.236 70 G C 0.566 175.521 174.900 0.091 0.000 0.987 70 G CA 0.275 45.418 45.100 0.072 0.000 0.635 70 G HN 2.145 nan 8.290 nan 0.000 0.520 71 A N 1.760 124.671 122.820 0.152 0.000 2.388 71 A HA 0.723 5.041 4.320 -0.004 0.000 0.257 71 A C -1.357 176.328 177.584 0.169 0.000 1.095 71 A CA -0.628 51.511 52.037 0.170 0.000 0.791 71 A CB 0.683 19.834 19.000 0.252 0.000 1.029 71 A HN 0.267 nan 8.150 nan 0.000 0.489 72 P HA 0.432 nan 4.420 nan 0.000 0.278 72 P C 0.105 177.573 177.300 0.281 0.000 1.258 72 P CA -0.007 63.209 63.100 0.193 0.000 0.811 72 P CB 1.495 33.328 31.700 0.221 0.000 1.063 73 G N 0.171 109.112 108.800 0.234 0.000 2.597 73 G HA2 0.536 4.494 3.960 -0.004 0.000 0.317 73 G HA3 0.536 4.494 3.960 -0.004 0.000 0.317 73 G C -1.277 173.787 174.900 0.273 0.000 1.230 73 G CA -0.549 44.690 45.100 0.231 0.000 0.996 73 G HN 0.481 nan 8.290 nan 0.000 0.490 74 L N -0.020 121.312 121.223 0.181 0.000 3.025 74 L HA 0.397 4.734 4.340 -0.004 0.000 0.307 74 L C 0.613 177.545 176.870 0.103 0.000 1.303 74 L CA -0.540 54.389 54.840 0.148 0.000 0.817 74 L CB -0.439 41.647 42.059 0.046 0.000 1.227 74 L HN 0.818 nan 8.230 nan 0.000 0.571 75 H N -3.128 115.994 119.070 0.088 0.000 3.205 75 H HA 0.513 5.069 4.556 -0.000 0.000 0.252 75 H C 0.701 176.059 175.328 0.049 0.000 1.015 75 H CA 0.365 56.440 56.048 0.045 0.000 1.192 75 H CB 0.014 29.785 29.762 0.014 0.000 1.474 75 H HN 0.241 nan 8.280 nan 0.000 0.484 76 S N 0.266 115.853 115.700 -0.187 0.000 2.651 76 S HA 0.328 4.796 4.470 -0.004 0.000 0.291 76 S C -1.801 172.791 174.600 -0.013 0.000 1.141 76 S CA -1.456 56.713 58.200 -0.051 0.000 1.027 76 S CB 2.394 65.535 63.200 -0.099 0.000 1.043 76 S HN -0.084 nan 8.310 nan 0.000 0.530 77 P HA -0.074 nan 4.420 nan 0.000 0.215 77 P C 0.872 178.177 177.300 0.009 0.000 1.153 77 P CA 1.265 64.374 63.100 0.014 0.000 0.853 77 P CB 0.016 31.725 31.700 0.014 0.000 0.788 78 E N -0.621 119.575 120.200 -0.007 0.000 2.106 78 E HA -0.160 4.187 4.350 -0.004 0.000 0.192 78 E C 2.145 178.732 176.600 -0.022 0.000 0.984 78 E CA 1.053 57.443 56.400 -0.016 0.000 0.806 78 E CB -0.729 28.956 29.700 -0.024 0.000 0.750 78 E HN 0.381 nan 8.360 nan 0.000 0.458 79 Q N 0.040 119.825 119.800 -0.025 0.000 2.046 79 Q HA -0.087 4.250 4.340 -0.004 0.000 0.200 79 Q C 2.204 178.296 176.000 0.153 0.000 0.975 79 Q CA 1.160 56.971 55.803 0.013 0.000 0.836 79 Q CB -0.157 28.585 28.738 0.007 0.000 0.896 79 Q HN 0.311 nan 8.270 nan 0.000 0.428 80 I N 0.639 121.295 120.570 0.143 0.000 2.163 80 I HA -0.309 3.859 4.170 -0.004 0.000 0.243 80 I C 2.406 178.602 176.117 0.132 0.000 1.085 80 I CA 1.073 62.477 61.300 0.174 0.000 1.347 80 I CB -0.415 37.642 38.000 0.096 0.000 1.044 80 I HN 0.190 nan 8.210 nan 0.000 0.408 81 A N 0.588 123.446 122.820 0.065 0.000 1.933 81 A HA -0.144 4.173 4.320 -0.004 0.000 0.218 81 A C 2.514 180.113 177.584 0.026 0.000 1.175 81 A CA 1.872 53.930 52.037 0.035 0.000 0.628 81 A CB -0.779 18.228 19.000 0.012 0.000 0.814 81 A HN 0.443 nan 8.150 nan 0.000 0.444 82 A N -1.540 121.280 122.820 -0.001 0.000 1.897 82 A HA -0.103 4.214 4.320 -0.004 0.000 0.215 82 A C 2.007 179.570 177.584 -0.036 0.000 1.181 82 A CA 1.144 53.142 52.037 -0.067 0.000 0.620 82 A CB -0.901 17.999 19.000 -0.167 0.000 0.821 82 A HN 0.739 nan 8.150 nan 0.000 0.443 83 W N 0.258 121.561 121.300 0.004 0.000 2.374 83 W HA -0.103 4.554 4.660 -0.006 0.000 0.288 83 W C 2.322 178.745 176.519 -0.160 0.000 1.218 83 W CA 1.283 58.612 57.345 -0.026 0.000 1.245 83 W CB 0.052 29.570 29.460 0.097 0.000 1.126 83 W HN 0.235 nan 8.180 nan 0.000 0.545 84 K N 0.551 121.016 120.400 0.109 0.000 2.103 84 K HA -0.203 4.114 4.320 -0.004 0.000 0.207 84 K C 1.779 178.366 176.600 -0.022 0.000 1.048 84 K CA 1.546 57.831 56.287 -0.002 0.000 0.930 84 K CB -0.217 32.290 32.500 0.012 0.000 0.716 84 K HN 0.158 nan 8.250 nan 0.000 0.444 85 K N 0.505 120.905 120.400 0.000 0.000 2.097 85 K HA -0.073 4.245 4.320 -0.004 0.000 0.205 85 K C 2.076 178.668 176.600 -0.013 0.000 1.050 85 K CA 1.119 57.401 56.287 -0.007 0.000 0.938 85 K CB -0.072 32.425 32.500 -0.005 0.000 0.718 85 K HN 0.118 nan 8.250 nan 0.000 0.442 86 I N 1.268 121.842 120.570 0.008 0.000 2.202 86 I HA -0.275 3.892 4.170 -0.004 0.000 0.242 86 I C 2.696 178.751 176.117 -0.104 0.000 1.091 86 I CA 1.677 62.994 61.300 0.028 0.000 1.368 86 I CB -0.819 37.280 38.000 0.166 0.000 1.058 86 I HN 0.348 nan 8.210 nan 0.000 0.410 87 T N -0.607 113.804 114.554 -0.238 0.000 2.821 87 T HA -0.081 4.267 4.350 -0.004 0.000 0.267 87 T C 2.021 176.479 174.700 -0.404 0.000 1.046 87 T CA 0.965 62.782 62.100 -0.472 0.000 1.139 87 T CB -0.471 68.034 68.868 -0.606 0.000 0.871 87 T HN 0.328 nan 8.240 nan 0.000 0.454 88 A N 1.827 124.555 122.820 -0.154 0.000 1.908 88 A HA 0.212 4.529 4.320 -0.004 0.000 0.218 88 A C 2.730 180.287 177.584 -0.045 0.000 1.181 88 A CA 1.756 53.772 52.037 -0.036 0.000 0.627 88 A CB -1.619 17.379 19.000 -0.002 0.000 0.818 88 A HN 0.635 nan 8.150 nan 0.000 0.445 89 G N -0.748 108.017 108.800 -0.059 0.000 2.408 89 G HA2 -0.062 3.896 3.960 -0.004 0.000 0.217 89 G HA3 -0.062 3.896 3.960 -0.004 0.000 0.217 89 G C 1.497 176.368 174.900 -0.049 0.000 1.150 89 G CA 1.129 46.212 45.100 -0.029 0.000 0.776 89 G HN 0.309 nan 8.290 nan 0.000 0.542 90 V N 0.565 120.400 119.914 -0.130 0.000 2.295 90 V HA -0.217 3.901 4.120 -0.004 0.000 0.246 90 V C 2.420 178.458 176.094 -0.093 0.000 1.049 90 V CA 2.235 64.445 62.300 -0.150 0.000 1.024 90 V CB -0.839 30.830 31.823 -0.257 0.000 0.648 90 V HN 0.555 nan 8.190 nan 0.000 0.447 91 H N -0.177 118.873 119.070 -0.032 0.000 2.423 91 H HA -0.019 4.535 4.556 -0.004 0.000 0.297 91 H C 2.265 177.584 175.328 -0.016 0.000 1.075 91 H CA 0.968 57.000 56.048 -0.027 0.000 1.342 91 H CB -0.111 29.631 29.762 -0.034 0.000 1.395 91 H HN 0.468 nan 8.280 nan 0.000 0.530 92 A N 0.982 123.854 122.820 0.086 0.000 2.019 92 A HA -0.142 4.175 4.320 -0.004 0.000 0.219 92 A C 1.737 179.343 177.584 0.037 0.000 1.164 92 A CA 1.347 53.414 52.037 0.050 0.000 0.644 92 A CB 0.049 19.067 19.000 0.030 0.000 0.805 92 A HN 0.281 nan 8.150 nan 0.000 0.449 93 E N -0.684 119.535 120.200 0.032 0.000 2.437 93 E HA 0.078 4.425 4.350 -0.004 0.000 0.189 93 E C -0.306 176.314 176.600 0.033 0.000 1.054 93 E CA 0.415 56.830 56.400 0.025 0.000 0.874 93 E CB -0.042 29.666 29.700 0.014 0.000 1.011 93 E HN 0.511 nan 8.360 nan 0.000 0.474 94 D N -0.282 120.148 120.400 0.050 0.000 3.017 94 D HA -0.122 4.515 4.640 -0.004 0.000 0.220 94 D C 0.369 176.702 176.300 0.055 0.000 1.141 94 D CA 1.106 55.137 54.000 0.051 0.000 0.848 94 D CB -1.048 39.771 40.800 0.033 0.000 1.102 94 D HN 0.344 nan 8.370 nan 0.000 0.427 95 G N -0.465 108.374 108.800 0.065 0.000 2.535 95 G HA2 0.768 4.725 3.960 -0.004 0.000 0.303 95 G HA3 0.768 4.725 3.960 -0.004 0.000 0.303 95 G C -0.345 174.611 174.900 0.092 0.000 1.237 95 G CA -0.758 44.365 45.100 0.039 0.000 0.986 95 G HN 0.179 nan 8.290 nan 0.000 0.494 96 R N -1.209 119.300 120.500 0.016 0.000 2.686 96 R HA 0.635 4.972 4.340 -0.004 0.000 0.283 96 R C -1.156 175.114 176.300 -0.050 0.000 0.978 96 R CA -0.579 55.541 56.100 0.033 0.000 0.897 96 R CB 2.621 32.905 30.300 -0.026 0.000 1.192 96 R HN 0.464 nan 8.270 nan 0.000 0.457 97 I N 1.062 121.631 120.570 -0.001 0.000 2.569 97 I HA 0.670 4.838 4.170 -0.004 0.000 0.290 97 I C -1.273 174.914 176.117 0.118 0.000 1.088 97 I CA -0.586 60.703 61.300 -0.018 0.000 1.047 97 I CB 1.802 39.741 38.000 -0.100 0.000 1.237 97 I HN 0.819 nan 8.210 nan 0.000 0.421 98 A N 6.423 129.257 122.820 0.024 0.000 2.324 98 A HA 0.667 4.985 4.320 -0.004 0.000 0.330 98 A C -1.168 176.267 177.584 -0.249 0.000 1.165 98 A CA -0.536 51.486 52.037 -0.027 0.000 0.813 98 A CB 1.708 20.698 19.000 -0.015 0.000 1.197 98 A HN 0.583 nan 8.150 nan 0.000 0.484 99 V N 2.605 122.127 119.914 -0.653 0.000 2.407 99 V HA 0.303 4.420 4.120 -0.004 0.000 0.278 99 V C 0.208 176.010 176.094 -0.487 0.000 1.037 99 V CA -0.377 61.338 62.300 -0.975 0.000 0.900 99 V CB 1.231 31.904 31.823 -1.916 0.000 0.983 99 V HN 0.956 nan 8.190 nan 0.000 0.459 100 Q N 6.120 125.710 119.800 -0.349 0.000 2.314 100 Q HA 0.428 4.765 4.340 -0.004 0.000 0.257 100 Q C -1.307 174.583 176.000 -0.184 0.000 0.975 100 Q CA -0.357 55.312 55.803 -0.223 0.000 0.933 100 Q CB 0.881 29.483 28.738 -0.226 0.000 1.195 100 Q HN 0.772 nan 8.270 nan 0.000 0.426 101 L N 6.114 127.310 121.223 -0.045 0.000 2.295 101 L HA 0.557 4.895 4.340 -0.004 0.000 0.285 101 L C -0.501 176.585 176.870 0.360 0.000 1.035 101 L CA -0.863 54.037 54.840 0.099 0.000 0.806 101 L CB 0.575 42.703 42.059 0.115 0.000 1.214 101 L HN 0.585 nan 8.230 nan 0.000 0.426 102 F N 1.401 121.416 119.950 0.108 0.000 2.629 102 F HA 0.565 5.092 4.527 -0.000 0.000 0.316 102 F C -1.137 174.677 175.800 0.023 0.000 1.081 102 F CA -1.392 56.704 58.000 0.161 0.000 0.954 102 F CB 1.251 40.304 39.000 0.088 0.000 1.337 102 F HN 0.370 nan 8.300 nan 0.000 0.474 103 H N 1.477 120.542 119.070 -0.009 0.000 2.589 103 H HA 0.286 4.837 4.556 -0.008 0.000 0.335 103 H C 0.576 175.707 175.328 -0.329 0.000 1.019 103 H CA 0.345 56.238 56.048 -0.258 0.000 1.213 103 H CB 2.204 31.910 29.762 -0.093 0.000 1.472 103 H HN 0.918 nan 8.280 nan 0.000 0.508 104 T N 1.324 115.642 114.554 -0.395 0.000 3.035 104 T HA 0.101 4.449 4.350 -0.004 0.000 0.268 104 T C 1.444 176.300 174.700 0.260 0.000 1.109 104 T CA 0.791 62.810 62.100 -0.135 0.000 1.119 104 T CB -0.103 68.624 68.868 -0.234 0.000 0.900 104 T HN 0.827 nan 8.240 nan 0.000 0.503 105 G N 3.268 112.306 108.800 0.396 0.000 2.651 105 G HA2 -0.469 3.488 3.960 -0.004 0.000 0.315 105 G HA3 -0.469 3.488 3.960 -0.004 0.000 0.315 105 G C 0.917 175.904 174.900 0.145 0.000 1.258 105 G CA 0.948 46.190 45.100 0.236 0.000 1.002 105 G HN 0.876 nan 8.290 nan 0.000 0.551 106 R N 0.553 121.109 120.500 0.093 0.000 2.307 106 R HA 0.275 4.612 4.340 -0.004 0.000 0.199 106 R C 1.266 177.594 176.300 0.047 0.000 1.000 106 R CA 0.828 56.954 56.100 0.045 0.000 1.023 106 R CB -0.198 30.107 30.300 0.008 0.000 0.908 106 R HN 0.480 nan 8.270 nan 0.000 0.473 107 I N 1.889 122.519 120.570 0.099 0.000 2.227 107 I HA 0.123 4.290 4.170 -0.004 0.000 0.297 107 I C -0.119 176.017 176.117 0.031 0.000 1.173 107 I CA -0.111 61.249 61.300 0.101 0.000 1.356 107 I CB 0.241 38.377 38.000 0.227 0.000 1.485 107 I HN 0.165 nan 8.210 nan 0.000 0.604 108 S N 3.537 119.226 115.700 -0.019 0.000 2.683 108 S HA 0.489 4.957 4.470 -0.004 0.000 0.269 108 S C -1.667 172.944 174.600 0.019 0.000 1.165 108 S CA -0.606 57.571 58.200 -0.040 0.000 0.840 108 S CB 1.554 64.742 63.200 -0.021 0.000 1.169 108 S HN 0.642 nan 8.310 nan 0.000 0.490 109 H N -0.118 118.906 119.070 -0.077 0.000 2.894 109 H HA 0.490 5.046 4.556 -0.001 0.000 0.367 109 H C 1.086 176.390 175.328 -0.040 0.000 1.144 109 H CA 0.161 56.175 56.048 -0.057 0.000 1.180 109 H CB 1.863 31.587 29.762 -0.064 0.000 1.758 109 H HN 0.539 nan 8.280 nan 0.000 0.541 110 S N 1.656 117.149 115.700 -0.345 0.000 2.400 110 S HA -0.249 4.218 4.470 -0.004 0.000 0.232 110 S C 2.035 176.634 174.600 -0.002 0.000 1.025 110 S CA 1.395 59.497 58.200 -0.162 0.000 0.993 110 S CB -0.598 62.476 63.200 -0.210 0.000 0.808 110 S HN 0.648 nan 8.310 nan 0.000 0.478 111 S N 2.606 118.415 115.700 0.182 0.000 2.469 111 S HA 0.000 4.468 4.470 -0.004 0.000 0.238 111 S C 1.677 176.338 174.600 0.102 0.000 0.998 111 S CA 0.838 59.148 58.200 0.185 0.000 0.957 111 S CB -0.996 62.359 63.200 0.258 0.000 0.764 111 S HN 0.901 nan 8.310 nan 0.000 0.514 112 I N -2.696 117.930 120.570 0.093 0.000 4.082 112 I HA 0.348 4.515 4.170 -0.004 0.000 0.337 112 I C 0.120 176.250 176.117 0.022 0.000 1.352 112 I CA -0.661 60.667 61.300 0.048 0.000 1.097 112 I CB 0.029 38.055 38.000 0.042 0.000 1.048 112 I HN 0.026 nan 8.210 nan 0.000 0.393 113 Q N 2.745 122.552 119.800 0.011 0.000 2.306 113 Q HA 0.415 4.753 4.340 -0.004 0.000 0.241 113 Q C -2.307 173.687 176.000 -0.010 0.000 0.948 113 Q CA -1.793 54.003 55.803 -0.012 0.000 0.886 113 Q CB 0.578 29.303 28.738 -0.021 0.000 1.227 113 Q HN 0.063 nan 8.270 nan 0.000 0.457 114 P HA -0.008 nan 4.420 nan 0.000 0.262 114 P C 0.538 177.831 177.300 -0.011 0.000 1.182 114 P CA 0.918 64.009 63.100 -0.015 0.000 0.761 114 P CB 0.217 31.901 31.700 -0.026 0.000 0.795 115 G N 3.024 111.821 108.800 -0.006 0.000 2.196 115 G HA2 -0.193 3.764 3.960 -0.004 0.000 0.268 115 G HA3 -0.193 3.764 3.960 -0.004 0.000 0.268 115 G C 0.888 175.784 174.900 -0.006 0.000 0.975 115 G CA 0.530 45.627 45.100 -0.005 0.000 0.648 115 G HN 1.099 nan 8.290 nan 0.000 0.538 116 G N -1.752 107.044 108.800 -0.006 0.000 2.160 116 G HA2 -0.178 3.780 3.960 -0.004 0.000 0.251 116 G HA3 -0.178 3.780 3.960 -0.004 0.000 0.251 116 G C 0.350 175.235 174.900 -0.025 0.000 1.008 116 G CA 1.340 46.435 45.100 -0.008 0.000 0.724 116 G HN 1.041 nan 8.290 nan 0.000 0.514 117 Q N -0.438 119.346 119.800 -0.027 0.000 2.199 117 Q HA 0.759 5.097 4.340 -0.004 0.000 0.205 117 Q C 0.759 176.732 176.000 -0.045 0.000 1.001 117 Q CA -0.046 55.737 55.803 -0.033 0.000 1.019 117 Q CB 0.707 29.431 28.738 -0.023 0.000 1.132 117 Q HN 0.872 nan 8.270 nan 0.000 0.530 118 A N 2.236 125.029 122.820 -0.045 0.000 2.462 118 A HA 0.389 4.706 4.320 -0.004 0.000 0.243 118 A C -1.908 175.657 177.584 -0.031 0.000 1.076 118 A CA -0.744 51.263 52.037 -0.050 0.000 0.773 118 A CB -0.684 18.290 19.000 -0.043 0.000 1.010 118 A HN 0.393 nan 8.150 nan 0.000 0.493 119 P HA 0.367 nan 4.420 nan 0.000 0.275 119 P C -0.320 176.991 177.300 0.018 0.000 1.266 119 P CA -0.101 63.002 63.100 0.004 0.000 0.793 119 P CB 0.680 32.383 31.700 0.005 0.000 1.074 120 V N -3.494 116.453 119.914 0.056 0.000 2.919 120 V HA 0.898 5.015 4.120 -0.004 0.000 0.316 120 V C -0.246 175.868 176.094 0.034 0.000 1.077 120 V CA -0.535 61.789 62.300 0.041 0.000 0.977 120 V CB 1.300 33.153 31.823 0.049 0.000 1.039 120 V HN 0.799 nan 8.190 nan 0.000 0.441 121 S N 1.091 116.794 115.700 0.003 0.000 2.727 121 S HA 0.752 5.219 4.470 -0.004 0.000 0.278 121 S C 0.993 175.520 174.600 -0.121 0.000 1.186 121 S CA 0.209 58.394 58.200 -0.025 0.000 0.836 121 S CB 1.144 64.311 63.200 -0.055 0.000 1.186 121 S HN 1.815 nan 8.310 nan 0.000 0.499 122 A N 0.862 123.433 122.820 -0.416 0.000 1.902 122 A HA 0.306 4.623 4.320 -0.004 0.000 0.217 122 A C 0.933 178.292 177.584 -0.375 0.000 1.181 122 A CA 1.610 53.146 52.037 -0.836 0.000 0.623 122 A CB -0.656 17.578 19.000 -1.278 0.000 0.818 122 A HN 0.694 nan 8.150 nan 0.000 0.443 123 S N -3.706 111.846 115.700 -0.248 0.000 2.697 123 S HA 0.612 5.080 4.470 -0.004 0.000 0.289 123 S C 0.176 174.716 174.600 -0.099 0.000 1.149 123 S CA -0.078 58.033 58.200 -0.147 0.000 0.850 123 S CB 1.810 64.927 63.200 -0.137 0.000 1.151 123 S HN 0.721 nan 8.310 nan 0.000 0.491 124 A N 0.902 123.680 122.820 -0.071 0.000 2.476 124 A HA 0.452 4.770 4.320 -0.004 0.000 0.263 124 A C -0.109 177.446 177.584 -0.048 0.000 1.342 124 A CA -0.072 51.933 52.037 -0.053 0.000 0.926 124 A CB -0.835 18.140 19.000 -0.042 0.000 1.019 124 A HN 0.566 nan 8.150 nan 0.000 0.515 125 L N 0.497 121.687 121.223 -0.055 0.000 2.276 125 L HA 0.243 4.581 4.340 -0.004 0.000 0.286 125 L C 0.436 177.281 176.870 -0.042 0.000 1.061 125 L CA -0.595 54.216 54.840 -0.048 0.000 0.807 125 L CB 0.820 42.845 42.059 -0.056 0.000 1.177 125 L HN 0.353 nan 8.230 nan 0.000 0.429 126 N N 1.406 120.086 118.700 -0.034 0.000 2.454 126 N HA 0.074 4.811 4.740 -0.004 0.000 0.254 126 N C 0.987 176.481 175.510 -0.026 0.000 1.228 126 N CA 0.475 53.508 53.050 -0.028 0.000 0.900 126 N CB 1.295 39.768 38.487 -0.023 0.000 1.089 126 N HN 0.769 nan 8.380 nan 0.000 0.449 127 A N 3.347 126.155 122.820 -0.020 0.000 2.070 127 A HA -0.128 4.189 4.320 -0.004 0.000 0.220 127 A C 0.522 178.099 177.584 -0.012 0.000 1.159 127 A CA 0.778 52.804 52.037 -0.018 0.000 0.656 127 A CB -0.352 18.643 19.000 -0.009 0.000 0.800 127 A HN 0.927 nan 8.150 nan 0.000 0.453 128 N N -0.895 117.800 118.700 -0.008 0.000 2.735 128 N HA -0.131 4.606 4.740 -0.004 0.000 0.248 128 N C 0.103 175.614 175.510 0.003 0.000 1.083 128 N CA 1.480 54.527 53.050 -0.004 0.000 0.703 128 N CB -1.738 36.744 38.487 -0.008 0.000 1.005 128 N HN 0.659 nan 8.380 nan 0.000 0.550 129 T N -1.490 113.069 114.554 0.007 0.000 2.591 129 T HA 0.698 5.046 4.350 -0.004 0.000 0.274 129 T C -0.700 174.009 174.700 0.015 0.000 0.945 129 T CA -0.511 61.598 62.100 0.015 0.000 1.087 129 T CB 1.371 70.253 68.868 0.023 0.000 1.416 129 T HN 0.159 nan 8.240 nan 0.000 0.514 130 R N 0.253 120.765 120.500 0.019 0.000 2.803 130 R HA 0.703 5.041 4.340 -0.004 0.000 0.276 130 R C -0.707 175.581 176.300 -0.019 0.000 0.978 130 R CA -0.642 55.458 56.100 0.001 0.000 0.939 130 R CB 1.967 32.268 30.300 0.002 0.000 1.179 130 R HN 0.604 nan 8.270 nan 0.000 0.472 131 T N -0.775 113.723 114.554 -0.094 0.000 2.905 131 T HA 0.494 4.842 4.350 -0.004 0.000 0.283 131 T C -0.687 173.906 174.700 -0.180 0.000 1.031 131 T CA -0.550 61.393 62.100 -0.261 0.000 1.002 131 T CB 1.192 69.769 68.868 -0.485 0.000 1.200 131 T HN 0.414 nan 8.240 nan 0.000 0.560 132 S N 1.585 117.171 115.700 -0.190 0.000 2.456 132 S HA 0.625 5.092 4.470 -0.004 0.000 0.316 132 S C -0.472 174.106 174.600 -0.036 0.000 1.089 132 S CA -0.684 57.498 58.200 -0.029 0.000 1.101 132 S CB 0.395 63.658 63.200 0.104 0.000 0.995 132 S HN 0.480 nan 8.310 nan 0.000 0.468 133 L N 2.561 123.746 121.223 -0.062 0.000 2.491 133 L HA 0.658 4.996 4.340 -0.004 0.000 0.264 133 L C 0.277 177.133 176.870 -0.023 0.000 1.053 133 L CA -1.223 53.581 54.840 -0.060 0.000 0.858 133 L CB 0.895 42.870 42.059 -0.140 0.000 1.519 133 L HN 0.384 nan 8.230 nan 0.000 0.508 134 R N -0.046 120.441 120.500 -0.022 0.000 2.670 134 R HA 0.287 4.624 4.340 -0.004 0.000 0.289 134 R C -1.285 175.003 176.300 -0.021 0.000 0.965 134 R CA -0.795 55.299 56.100 -0.010 0.000 0.899 134 R CB 1.861 32.162 30.300 0.002 0.000 1.173 134 R HN 0.631 nan 8.270 nan 0.000 0.456 135 D N 1.028 121.419 120.400 -0.015 0.000 2.447 135 D HA -0.075 4.563 4.640 -0.004 0.000 0.265 135 D C 0.985 177.278 176.300 -0.011 0.000 1.250 135 D CA -0.422 53.569 54.000 -0.016 0.000 1.046 135 D CB 0.496 41.288 40.800 -0.013 0.000 1.095 135 D HN 0.527 nan 8.370 nan 0.000 0.555 136 E N -0.076 120.119 120.200 -0.009 0.000 2.267 136 E HA -0.236 4.111 4.350 -0.004 0.000 0.197 136 E C 0.304 176.901 176.600 -0.005 0.000 0.998 136 E CA 0.951 57.348 56.400 -0.006 0.000 0.830 136 E CB -0.575 29.122 29.700 -0.005 0.000 0.751 136 E HN 0.438 nan 8.360 nan 0.000 0.491 137 N N 0.477 119.174 118.700 -0.005 0.000 2.280 137 N HA 0.093 4.830 4.740 -0.004 0.000 0.192 137 N C 0.831 176.339 175.510 -0.004 0.000 1.109 137 N CA 0.807 53.854 53.050 -0.004 0.000 0.855 137 N CB 1.069 39.554 38.487 -0.003 0.000 0.974 137 N HN 0.445 nan 8.380 nan 0.000 0.482 138 G N 0.997 109.794 108.800 -0.004 0.000 2.143 138 G HA2 -0.238 3.720 3.960 -0.004 0.000 0.249 138 G HA3 -0.238 3.720 3.960 -0.004 0.000 0.249 138 G C -0.142 174.758 174.900 -0.001 0.000 0.981 138 G CA -0.348 44.750 45.100 -0.004 0.000 0.665 138 G HN 0.271 nan 8.290 nan 0.000 0.528 139 N N 0.801 119.502 118.700 0.002 0.000 2.524 139 N HA 0.584 5.322 4.740 -0.004 0.000 0.283 139 N C 0.563 176.083 175.510 0.015 0.000 1.142 139 N CA 0.442 53.497 53.050 0.009 0.000 0.984 139 N CB 1.432 39.924 38.487 0.008 0.000 1.155 139 N HN 0.652 nan 8.380 nan 0.000 0.467 140 A N 1.887 124.727 122.820 0.033 0.000 2.477 140 A HA 0.438 4.756 4.320 -0.004 0.000 0.246 140 A C 0.424 178.023 177.584 0.026 0.000 1.078 140 A CA -0.106 51.956 52.037 0.043 0.000 0.770 140 A CB -0.426 18.628 19.000 0.090 0.000 1.011 140 A HN 0.733 nan 8.150 nan 0.000 0.494 141 I N -0.506 120.066 120.570 0.004 0.000 2.802 141 I HA 0.629 4.796 4.170 -0.004 0.000 0.298 141 I C -0.552 175.546 176.117 -0.031 0.000 1.176 141 I CA -1.157 60.136 61.300 -0.012 0.000 1.025 141 I CB 2.042 40.026 38.000 -0.026 0.000 1.243 141 I HN 0.393 nan 8.210 nan 0.000 0.424 142 R N 3.955 124.438 120.500 -0.028 0.000 2.265 142 R HA 0.724 5.061 4.340 -0.004 0.000 0.319 142 R C -1.112 175.159 176.300 -0.047 0.000 1.006 142 R CA -0.775 55.304 56.100 -0.036 0.000 0.880 142 R CB 1.935 32.227 30.300 -0.014 0.000 1.077 142 R HN 0.593 nan 8.270 nan 0.000 0.454 143 V N 2.562 122.433 119.914 -0.071 0.000 2.789 143 V HA 0.147 4.264 4.120 -0.004 0.000 0.311 143 V C -0.339 175.740 176.094 -0.025 0.000 1.073 143 V CA -1.103 61.149 62.300 -0.080 0.000 0.921 143 V CB 2.577 34.277 31.823 -0.205 0.000 1.009 143 V HN 0.578 nan 8.190 nan 0.000 0.426 144 D N 2.684 123.095 120.400 0.019 0.000 2.455 144 D HA 0.215 4.852 4.640 -0.004 0.000 0.241 144 D C 0.681 177.041 176.300 0.099 0.000 1.138 144 D CA 0.346 54.373 54.000 0.045 0.000 0.877 144 D CB 0.981 41.806 40.800 0.041 0.000 1.187 144 D HN 0.798 nan 8.370 nan 0.000 0.451 145 T N -0.274 114.313 114.554 0.055 0.000 2.926 145 T HA 0.192 4.540 4.350 -0.004 0.000 0.307 145 T C 0.465 175.174 174.700 0.015 0.000 1.059 145 T CA -0.644 61.484 62.100 0.047 0.000 1.122 145 T CB 0.453 69.328 68.868 0.011 0.000 0.972 145 T HN 0.129 nan 8.240 nan 0.000 0.545 146 T N 3.036 117.565 114.554 -0.041 0.000 2.897 146 T HA 0.296 4.643 4.350 -0.004 0.000 0.294 146 T C 0.601 175.260 174.700 -0.070 0.000 1.004 146 T CA -0.480 61.549 62.100 -0.117 0.000 1.106 146 T CB 0.601 69.326 68.868 -0.239 0.000 0.949 146 T HN 0.754 nan 8.240 nan 0.000 0.520 147 T N 6.561 121.077 114.554 -0.064 0.000 2.902 147 T HA 0.207 4.554 4.350 -0.004 0.000 0.301 147 T C -1.851 172.821 174.700 -0.046 0.000 1.012 147 T CA -0.695 61.377 62.100 -0.047 0.000 1.151 147 T CB 0.263 69.105 68.868 -0.042 0.000 0.946 147 T HN 0.433 nan 8.240 nan 0.000 0.542 148 P HA 0.332 nan 4.420 nan 0.000 0.278 148 P C -0.601 176.680 177.300 -0.032 0.000 1.266 148 P CA -0.913 62.169 63.100 -0.030 0.000 0.807 148 P CB 0.939 32.625 31.700 -0.024 0.000 1.094 149 R N 0.051 120.536 120.500 -0.025 0.000 2.598 149 R HA 0.748 5.085 4.340 -0.004 0.000 0.279 149 R C -0.365 175.920 176.300 -0.026 0.000 0.984 149 R CA -0.975 55.110 56.100 -0.025 0.000 0.999 149 R CB 0.703 30.992 30.300 -0.019 0.000 1.114 149 R HN 0.385 nan 8.270 nan 0.000 0.493 150 A N 4.032 126.833 122.820 -0.033 0.000 2.450 150 A HA 0.230 4.548 4.320 -0.004 0.000 0.255 150 A C 0.266 177.841 177.584 -0.015 0.000 1.096 150 A CA -0.653 51.359 52.037 -0.040 0.000 0.778 150 A CB 0.075 19.047 19.000 -0.047 0.000 1.031 150 A HN 0.708 nan 8.150 nan 0.000 0.494 151 L N 2.696 123.922 121.223 0.004 0.000 2.525 151 L HA 0.013 4.350 4.340 -0.004 0.000 0.278 151 L C 0.896 177.774 176.870 0.013 0.000 1.218 151 L CA 0.296 55.149 54.840 0.023 0.000 0.878 151 L CB 0.200 42.300 42.059 0.069 0.000 1.127 151 L HN 0.714 nan 8.230 nan 0.000 0.492 152 E N 2.076 122.278 120.200 0.003 0.000 2.373 152 E HA -0.026 4.321 4.350 -0.004 0.000 0.263 152 E C 0.761 177.358 176.600 -0.005 0.000 1.073 152 E CA -0.628 55.774 56.400 0.004 0.000 0.894 152 E CB 1.138 30.840 29.700 0.003 0.000 1.008 152 E HN 0.422 nan 8.360 nan 0.000 0.420 153 L N 3.165 124.394 121.223 0.010 0.000 2.051 153 L HA -0.243 4.095 4.340 -0.004 0.000 0.214 153 L C 1.724 178.588 176.870 -0.010 0.000 1.076 153 L CA 2.357 57.203 54.840 0.011 0.000 0.758 153 L CB -0.604 41.494 42.059 0.064 0.000 0.890 153 L HN 0.663 nan 8.230 nan 0.000 0.433 154 D N -1.668 118.733 120.400 0.002 0.000 2.371 154 D HA -0.170 4.468 4.640 -0.004 0.000 0.221 154 D C 1.540 177.832 176.300 -0.013 0.000 0.986 154 D CA 0.901 54.901 54.000 0.001 0.000 0.899 154 D CB -0.395 40.411 40.800 0.009 0.000 0.902 154 D HN 0.572 nan 8.370 nan 0.000 0.530 155 E N -0.224 119.960 120.200 -0.026 0.000 2.442 155 E HA 0.128 4.475 4.350 -0.004 0.000 0.195 155 E C 1.992 178.555 176.600 -0.062 0.000 1.030 155 E CA -0.102 56.279 56.400 -0.031 0.000 0.869 155 E CB 0.222 29.909 29.700 -0.021 0.000 0.857 155 E HN 0.370 nan 8.360 nan 0.000 0.505 156 I N 1.525 122.026 120.570 -0.114 0.000 2.252 156 I HA -0.164 4.004 4.170 -0.004 0.000 0.245 156 I C -0.760 175.290 176.117 -0.113 0.000 1.102 156 I CA 0.914 62.094 61.300 -0.201 0.000 1.385 156 I CB -1.178 36.551 38.000 -0.451 0.000 1.064 156 I HN 0.037 nan 8.210 nan 0.000 0.414 157 P HA -0.145 nan 4.420 nan 0.000 0.218 157 P C 1.613 178.913 177.300 0.001 0.000 1.148 157 P CA 1.634 64.729 63.100 -0.009 0.000 0.822 157 P CB -0.230 31.475 31.700 0.008 0.000 0.784 158 G N -0.183 108.613 108.800 -0.006 0.000 2.408 158 G HA2 -0.204 3.753 3.960 -0.004 0.000 0.217 158 G HA3 -0.204 3.753 3.960 -0.004 0.000 0.217 158 G C 1.418 176.329 174.900 0.019 0.000 1.150 158 G CA 0.388 45.491 45.100 0.005 0.000 0.776 158 G HN 0.137 nan 8.290 nan 0.000 0.542 159 I N 1.065 121.641 120.570 0.010 0.000 2.179 159 I HA -0.127 4.040 4.170 -0.004 0.000 0.242 159 I C 2.973 179.190 176.117 0.166 0.000 1.088 159 I CA 0.778 62.111 61.300 0.056 0.000 1.357 159 I CB -1.245 36.745 38.000 -0.016 0.000 1.051 159 I HN 0.034 nan 8.210 nan 0.000 0.409 160 V N 1.490 121.468 119.914 0.106 0.000 2.332 160 V HA -0.302 3.815 4.120 -0.004 0.000 0.248 160 V C 2.336 178.517 176.094 0.145 0.000 1.055 160 V CA 2.318 64.696 62.300 0.131 0.000 1.038 160 V CB -1.099 30.753 31.823 0.048 0.000 0.651 160 V HN 0.438 nan 8.190 nan 0.000 0.450 161 N N 0.295 119.047 118.700 0.088 0.000 2.166 161 N HA -0.181 4.557 4.740 -0.004 0.000 0.186 161 N C 1.467 177.020 175.510 0.071 0.000 1.019 161 N CA 1.579 54.671 53.050 0.070 0.000 0.856 161 N CB -0.202 38.309 38.487 0.040 0.000 0.993 161 N HN 0.457 nan 8.380 nan 0.000 0.426 162 D N -0.602 119.832 120.400 0.056 0.000 2.117 162 D HA -0.118 4.519 4.640 -0.004 0.000 0.198 162 D C 1.552 177.845 176.300 -0.012 0.000 0.982 162 D CA 0.826 54.821 54.000 -0.008 0.000 0.828 162 D CB -0.403 40.353 40.800 -0.073 0.000 0.967 162 D HN 0.309 nan 8.370 nan 0.000 0.464 163 F N 1.173 121.147 119.950 0.039 0.000 2.134 163 F HA -0.083 4.442 4.527 -0.004 0.000 0.299 163 F C 2.548 178.369 175.800 0.035 0.000 1.097 163 F CA 0.939 58.964 58.000 0.041 0.000 1.264 163 F CB -0.243 38.777 39.000 0.033 0.000 1.001 163 F HN -0.146 nan 8.300 nan 0.000 0.479 164 R N 0.354 120.980 120.500 0.211 0.000 2.083 164 R HA -0.262 4.076 4.340 -0.004 0.000 0.237 164 R C 2.254 178.608 176.300 0.090 0.000 1.137 164 R CA 2.050 58.228 56.100 0.130 0.000 0.951 164 R CB -0.480 29.877 30.300 0.095 0.000 0.851 164 R HN 0.237 nan 8.270 nan 0.000 0.434 165 Q N 0.234 120.075 119.800 0.068 0.000 2.124 165 Q HA -0.062 4.276 4.340 -0.004 0.000 0.202 165 Q C 1.806 177.830 176.000 0.040 0.000 0.977 165 Q CA 2.123 57.952 55.803 0.042 0.000 0.850 165 Q CB -0.285 28.474 28.738 0.035 0.000 0.901 165 Q HN 0.454 nan 8.270 nan 0.000 0.429 166 A N -0.706 122.141 122.820 0.045 0.000 1.933 166 A HA -0.107 4.211 4.320 -0.004 0.000 0.218 166 A C 2.242 179.846 177.584 0.033 0.000 1.175 166 A CA 1.541 53.599 52.037 0.034 0.000 0.628 166 A CB -0.701 18.304 19.000 0.009 0.000 0.814 166 A HN 0.272 nan 8.150 nan 0.000 0.444 167 V N -0.192 119.766 119.914 0.073 0.000 2.358 167 V HA -0.222 3.896 4.120 -0.004 0.000 0.246 167 V C 3.053 179.156 176.094 0.015 0.000 1.047 167 V CA 1.776 64.136 62.300 0.099 0.000 1.035 167 V CB -1.194 30.733 31.823 0.173 0.000 0.658 167 V HN 0.610 nan 8.190 nan 0.000 0.452 168 A N 0.702 123.514 122.820 -0.014 0.000 1.908 168 A HA -0.263 4.055 4.320 -0.004 0.000 0.218 168 A C 2.040 179.555 177.584 -0.114 0.000 1.181 168 A CA 2.247 54.226 52.037 -0.097 0.000 0.627 168 A CB -0.704 18.267 19.000 -0.049 0.000 0.818 168 A HN 0.606 nan 8.150 nan 0.000 0.445 169 N N 0.420 119.095 118.700 -0.042 0.000 2.188 169 N HA -0.072 4.666 4.740 -0.004 0.000 0.184 169 N C 1.824 177.333 175.510 -0.001 0.000 1.018 169 N CA 1.508 54.550 53.050 -0.014 0.000 0.858 169 N CB -0.632 37.872 38.487 0.029 0.000 0.989 169 N HN 0.488 nan 8.380 nan 0.000 0.426 170 A N 1.317 124.136 122.820 -0.001 0.000 1.902 170 A HA -0.139 4.179 4.320 -0.004 0.000 0.217 170 A C 2.274 179.897 177.584 0.064 0.000 1.181 170 A CA 1.345 53.447 52.037 0.108 0.000 0.623 170 A CB -0.491 18.529 19.000 0.032 0.000 0.818 170 A HN 0.256 nan 8.150 nan 0.000 0.443 171 R N -0.076 120.238 120.500 -0.309 0.000 2.073 171 R HA -0.162 4.176 4.340 -0.004 0.000 0.234 171 R C 2.023 178.138 176.300 -0.308 0.000 1.134 171 R CA 1.801 57.470 56.100 -0.718 0.000 0.952 171 R CB -0.325 29.147 30.300 -1.380 0.000 0.850 171 R HN 0.653 nan 8.270 nan 0.000 0.433 172 E N -0.185 119.891 120.200 -0.206 0.000 2.110 172 E HA -0.178 4.170 4.350 -0.004 0.000 0.193 172 E C 1.688 178.260 176.600 -0.047 0.000 0.988 172 E CA 1.142 57.477 56.400 -0.107 0.000 0.804 172 E CB -0.073 29.584 29.700 -0.072 0.000 0.745 172 E HN 0.481 nan 8.360 nan 0.000 0.458 173 A N 0.247 123.065 122.820 -0.004 0.000 2.239 173 A HA 0.157 4.475 4.320 -0.004 0.000 0.209 173 A C 1.737 179.245 177.584 -0.127 0.000 1.171 173 A CA 0.994 53.028 52.037 -0.005 0.000 0.768 173 A CB -0.315 18.749 19.000 0.106 0.000 0.790 173 A HN 0.354 nan 8.150 nan 0.000 0.478 174 G N -2.069 106.693 108.800 -0.062 0.000 2.141 174 G HA2 -0.247 3.711 3.960 -0.004 0.000 0.242 174 G HA3 -0.247 3.711 3.960 -0.004 0.000 0.242 174 G C 0.015 174.923 174.900 0.014 0.000 0.982 174 G CA 0.006 45.096 45.100 -0.018 0.000 0.662 174 G HN 0.310 nan 8.290 nan 0.000 0.527 175 F N 1.301 121.308 119.950 0.095 0.000 2.553 175 F HA 0.248 4.772 4.527 -0.004 0.000 0.356 175 F C 1.702 177.651 175.800 0.249 0.000 1.142 175 F CA 0.558 58.622 58.000 0.107 0.000 1.322 175 F CB 0.515 39.524 39.000 0.014 0.000 1.126 175 F HN 0.026 nan 8.300 nan 0.000 0.599 176 D N 1.449 122.066 120.400 0.361 0.000 2.183 176 D HA 0.069 4.706 4.640 -0.004 0.000 0.205 176 D C 0.383 176.736 176.300 0.088 0.000 0.962 176 D CA 1.295 55.427 54.000 0.220 0.000 0.849 176 D CB 0.358 41.240 40.800 0.137 0.000 0.978 176 D HN 0.216 nan 8.370 nan 0.000 0.488 177 L N -0.335 120.942 121.223 0.089 0.000 2.491 177 L HA 0.381 4.718 4.340 -0.004 0.000 0.254 177 L C -0.812 176.042 176.870 -0.027 0.000 1.048 177 L CA -1.189 53.605 54.840 -0.076 0.000 0.855 177 L CB 2.671 44.702 42.059 -0.047 0.000 1.466 177 L HN -0.262 nan 8.230 nan 0.000 0.409 178 V N -1.976 117.877 119.914 -0.103 0.000 2.680 178 V HA 0.638 4.756 4.120 -0.004 0.000 0.309 178 V C -0.818 175.175 176.094 -0.168 0.000 1.052 178 V CA -0.515 61.715 62.300 -0.117 0.000 0.908 178 V CB 1.813 33.617 31.823 -0.031 0.000 1.001 178 V HN 0.839 nan 8.190 nan 0.000 0.431 179 E N 3.661 123.777 120.200 -0.140 0.000 2.129 179 E HA 0.519 4.867 4.350 -0.004 0.000 0.268 179 E C -1.132 175.425 176.600 -0.071 0.000 0.900 179 E CA -0.773 55.553 56.400 -0.122 0.000 0.755 179 E CB 1.567 31.268 29.700 0.003 0.000 1.117 179 E HN 0.853 nan 8.360 nan 0.000 0.410 180 L N 4.273 125.454 121.223 -0.069 0.000 2.360 180 L HA 0.127 4.464 4.340 -0.004 0.000 0.276 180 L C 0.382 177.292 176.870 0.067 0.000 1.121 180 L CA -0.394 54.456 54.840 0.017 0.000 0.845 180 L CB 0.271 42.282 42.059 -0.080 0.000 1.143 180 L HN 0.530 nan 8.230 nan 0.000 0.452 181 H N 2.807 121.929 119.070 0.087 0.000 3.008 181 H HA 0.087 4.641 4.556 -0.003 0.000 0.268 181 H C 0.387 175.780 175.328 0.108 0.000 1.323 181 H CA -0.086 56.012 56.048 0.084 0.000 1.401 181 H CB 0.840 30.704 29.762 0.171 0.000 1.556 181 H HN 0.523 nan 8.280 nan 0.000 0.502 182 S N 2.943 118.777 115.700 0.223 0.000 2.573 182 S HA 0.559 5.026 4.470 -0.004 0.000 0.244 182 S C 0.083 174.672 174.600 -0.019 0.000 0.984 182 S CA 0.038 58.291 58.200 0.089 0.000 1.001 182 S CB -0.489 62.706 63.200 -0.009 0.000 0.788 182 S HN 0.738 nan 8.310 nan 0.000 0.456 183 A N -0.137 122.717 122.820 0.056 0.000 2.437 183 A HA 0.750 5.068 4.320 -0.004 0.000 0.288 183 A C 0.041 177.618 177.584 -0.012 0.000 1.201 183 A CA -0.521 51.360 52.037 -0.260 0.000 0.795 183 A CB 0.281 18.991 19.000 -0.485 0.000 1.359 183 A HN 0.684 nan 8.150 nan 0.000 0.435 184 H N -1.066 117.971 119.070 -0.055 0.000 2.958 184 H HA -0.205 4.348 4.556 -0.005 0.000 0.274 184 H C 1.208 176.503 175.328 -0.054 0.000 1.184 184 H CA 1.057 57.169 56.048 0.106 0.000 1.143 184 H CB -1.362 28.575 29.762 0.291 0.000 1.297 184 H HN 2.287 nan 8.280 nan 0.000 0.356 185 G N -1.434 107.575 108.800 0.349 0.000 2.143 185 G HA2 -0.364 3.593 3.960 -0.004 0.000 0.248 185 G HA3 -0.364 3.593 3.960 -0.004 0.000 0.248 185 G C 0.031 174.829 174.900 -0.170 0.000 0.991 185 G CA 0.636 45.753 45.100 0.028 0.000 0.689 185 G HN 0.518 nan 8.290 nan 0.000 0.522 186 Y N -1.347 119.062 120.300 0.182 0.000 2.314 186 Y HA 0.568 5.115 4.550 -0.006 0.000 0.359 186 Y C 1.829 177.817 175.900 0.147 0.000 1.360 186 Y CA -0.426 57.744 58.100 0.116 0.000 1.697 186 Y CB -0.248 38.234 38.460 0.036 0.000 1.630 186 Y HN 0.030 nan 8.280 nan 0.000 0.583 187 L N 0.272 121.695 121.223 0.334 0.000 2.012 187 L HA -0.200 4.137 4.340 -0.004 0.000 0.210 187 L C 1.831 178.885 176.870 0.307 0.000 1.073 187 L CA 1.713 56.709 54.840 0.259 0.000 0.748 187 L CB -0.888 41.247 42.059 0.127 0.000 0.891 187 L HN 0.679 nan 8.230 nan 0.000 0.431 188 L N -1.452 119.930 121.223 0.266 0.000 2.046 188 L HA -0.278 4.059 4.340 -0.004 0.000 0.208 188 L C 2.620 179.658 176.870 0.280 0.000 1.077 188 L CA 1.765 56.724 54.840 0.199 0.000 0.747 188 L CB -0.882 41.232 42.059 0.091 0.000 0.896 188 L HN 0.485 nan 8.230 nan 0.000 0.432 189 H N -0.145 119.012 119.070 0.146 0.000 2.423 189 H HA -0.154 4.399 4.556 -0.004 0.000 0.297 189 H C 2.293 177.692 175.328 0.117 0.000 1.075 189 H CA 1.076 57.190 56.048 0.111 0.000 1.342 189 H CB 0.370 30.173 29.762 0.069 0.000 1.395 189 H HN 0.421 nan 8.280 nan 0.000 0.530 190 Q N -0.378 119.512 119.800 0.150 0.000 2.135 190 Q HA -0.162 4.176 4.340 -0.004 0.000 0.204 190 Q C 1.824 177.825 176.000 0.001 0.000 0.981 190 Q CA 1.653 57.467 55.803 0.018 0.000 0.856 190 Q CB -0.011 28.744 28.738 0.029 0.000 0.902 190 Q HN 0.434 nan 8.270 nan 0.000 0.425 191 F N -0.028 119.943 119.950 0.035 0.000 2.163 191 F HA -0.095 4.427 4.527 -0.008 0.000 0.297 191 F C 1.877 177.714 175.800 0.063 0.000 1.094 191 F CA 0.809 58.840 58.000 0.051 0.000 1.290 191 F CB -0.113 38.931 39.000 0.074 0.000 1.017 191 F HN 0.004 nan 8.300 nan 0.000 0.483 192 L N -1.079 120.302 121.223 0.262 0.000 2.083 192 L HA -0.149 4.189 4.340 -0.004 0.000 0.209 192 L C 1.277 178.220 176.870 0.122 0.000 1.083 192 L CA 0.741 55.706 54.840 0.207 0.000 0.752 192 L CB -0.485 41.738 42.059 0.272 0.000 0.899 192 L HN -0.013 nan 8.230 nan 0.000 0.433 193 S N -0.729 114.992 115.700 0.036 0.000 2.489 193 S HA 0.217 4.684 4.470 -0.004 0.000 0.277 193 S C -1.564 173.014 174.600 -0.036 0.000 1.230 193 S CA -1.602 56.580 58.200 -0.031 0.000 1.053 193 S CB 1.178 64.274 63.200 -0.174 0.000 0.955 193 S HN -0.112 nan 8.310 nan 0.000 0.488 194 P HA -0.109 nan 4.420 nan 0.000 0.219 194 P C 1.587 178.859 177.300 -0.046 0.000 1.146 194 P CA 1.101 64.183 63.100 -0.030 0.000 0.808 194 P CB -0.128 31.562 31.700 -0.017 0.000 0.779 195 S N -0.551 115.118 115.700 -0.051 0.000 2.419 195 S HA -0.115 4.353 4.470 -0.004 0.000 0.233 195 S C 1.762 176.319 174.600 -0.072 0.000 1.016 195 S CA 1.626 59.793 58.200 -0.055 0.000 0.974 195 S CB -1.300 61.870 63.200 -0.051 0.000 0.786 195 S HN 0.284 nan 8.310 nan 0.000 0.492 196 S N 0.032 115.675 115.700 -0.095 0.000 2.559 196 S HA 0.338 4.805 4.470 -0.004 0.000 0.226 196 S C 0.085 174.593 174.600 -0.153 0.000 1.000 196 S CA -0.580 57.550 58.200 -0.115 0.000 0.948 196 S CB -0.227 62.897 63.200 -0.127 0.000 0.870 196 S HN 0.443 nan 8.310 nan 0.000 0.497 197 N N 1.812 120.429 118.700 -0.138 0.000 2.576 197 N HA 0.298 5.035 4.740 -0.004 0.000 0.269 197 N C -0.700 174.746 175.510 -0.106 0.000 1.058 197 N CA -0.174 52.773 53.050 -0.172 0.000 0.860 197 N CB 1.558 39.946 38.487 -0.166 0.000 1.249 197 N HN 0.248 nan 8.380 nan 0.000 0.525 198 Q N 1.541 121.279 119.800 -0.103 0.000 2.189 198 Q HA 0.275 4.612 4.340 -0.004 0.000 0.221 198 Q C -0.162 175.807 176.000 -0.051 0.000 0.848 198 Q CA -0.247 55.518 55.803 -0.064 0.000 1.007 198 Q CB 0.831 29.535 28.738 -0.057 0.000 1.116 198 Q HN 0.331 nan 8.270 nan 0.000 0.481 199 R N 0.523 120.991 120.500 -0.054 0.000 2.694 199 R HA 0.060 4.398 4.340 -0.004 0.000 0.268 199 R C 1.030 177.336 176.300 0.010 0.000 1.061 199 R CA 0.738 56.829 56.100 -0.016 0.000 1.133 199 R CB 0.429 30.738 30.300 0.014 0.000 1.020 199 R HN 0.112 nan 8.270 nan 0.000 0.475 200 T N -3.214 111.353 114.554 0.021 0.000 3.132 200 T HA 0.046 4.394 4.350 -0.004 0.000 0.274 200 T C 0.116 174.838 174.700 0.037 0.000 1.011 200 T CA -0.518 61.594 62.100 0.021 0.000 0.899 200 T CB -0.189 68.685 68.868 0.010 0.000 1.089 200 T HN 0.640 nan 8.240 nan 0.000 0.543 201 D N 1.224 121.666 120.400 0.070 0.000 2.496 201 D HA 0.061 4.699 4.640 -0.004 0.000 0.283 201 D C 1.566 177.913 176.300 0.079 0.000 1.214 201 D CA -0.677 53.378 54.000 0.091 0.000 1.089 201 D CB 0.307 41.193 40.800 0.143 0.000 1.141 201 D HN 0.103 nan 8.370 nan 0.000 0.580 202 Q N -0.885 118.951 119.800 0.059 0.000 2.515 202 Q HA -0.119 4.219 4.340 -0.004 0.000 0.212 202 Q C 0.321 176.190 176.000 -0.218 0.000 0.970 202 Q CA 0.947 56.695 55.803 -0.092 0.000 0.941 202 Q CB -0.505 28.131 28.738 -0.170 0.000 0.998 202 Q HN 0.637 nan 8.270 nan 0.000 0.518 203 Y N 0.277 120.634 120.300 0.095 0.000 2.485 203 Y HA 0.468 5.019 4.550 0.000 0.000 0.260 203 Y C 1.112 177.104 175.900 0.153 0.000 1.173 203 Y CA 0.051 58.253 58.100 0.170 0.000 1.252 203 Y CB 1.044 39.686 38.460 0.303 0.000 1.123 203 Y HN 0.179 nan 8.280 nan 0.000 0.524 204 G N -1.767 107.124 108.800 0.151 0.000 2.680 204 G HA2 0.547 4.504 3.960 -0.004 0.000 0.290 204 G HA3 0.547 4.504 3.960 -0.004 0.000 0.290 204 G C 0.157 175.072 174.900 0.025 0.000 1.355 204 G CA -0.210 44.934 45.100 0.074 0.000 0.903 204 G HN 0.321 nan 8.290 nan 0.000 0.474 205 G N -0.065 108.738 108.800 0.006 0.000 3.185 205 G HA2 0.067 4.024 3.960 -0.004 0.000 0.242 205 G HA3 0.067 4.024 3.960 -0.004 0.000 0.242 205 G C 1.005 175.890 174.900 -0.024 0.000 1.754 205 G CA 0.731 45.824 45.100 -0.012 0.000 1.225 205 G HN 2.279 nan 8.290 nan 0.000 0.539 206 S N 0.519 116.194 115.700 -0.041 0.000 2.580 206 S HA 0.438 4.906 4.470 -0.004 0.000 0.266 206 S C 1.525 176.073 174.600 -0.087 0.000 1.354 206 S CA 0.660 58.817 58.200 -0.072 0.000 1.008 206 S CB 1.682 64.828 63.200 -0.091 0.000 0.898 206 S HN 1.921 nan 8.310 nan 0.000 0.555 207 V N 1.565 121.391 119.914 -0.145 0.000 2.407 207 V HA -0.151 3.966 4.120 -0.004 0.000 0.248 207 V C 2.323 178.279 176.094 -0.231 0.000 1.055 207 V CA 2.528 64.721 62.300 -0.178 0.000 1.049 207 V CB -1.178 30.494 31.823 -0.252 0.000 0.662 207 V HN 0.963 nan 8.190 nan 0.000 0.455 208 E N 0.526 120.524 120.200 -0.337 0.000 2.085 208 E HA -0.192 4.156 4.350 -0.004 0.000 0.194 208 E C 2.042 178.613 176.600 -0.048 0.000 0.994 208 E CA 1.762 58.042 56.400 -0.199 0.000 0.801 208 E CB -0.346 29.254 29.700 -0.167 0.000 0.743 208 E HN 0.592 nan 8.360 nan 0.000 0.453 209 N N 0.204 118.865 118.700 -0.064 0.000 2.171 209 N HA -0.056 4.682 4.740 -0.004 0.000 0.184 209 N C 1.541 177.076 175.510 0.042 0.000 1.021 209 N CA 0.850 53.870 53.050 -0.050 0.000 0.854 209 N CB -0.078 38.382 38.487 -0.045 0.000 0.994 209 N HN 0.088 nan 8.380 nan 0.000 0.426 210 R N 0.295 120.838 120.500 0.072 0.000 2.115 210 R HA 0.095 4.432 4.340 -0.004 0.000 0.230 210 R C 1.637 178.051 176.300 0.189 0.000 1.111 210 R CA 1.160 57.352 56.100 0.153 0.000 0.976 210 R CB -0.127 30.234 30.300 0.102 0.000 0.870 210 R HN 0.150 nan 8.270 nan 0.000 0.445 211 A N 0.674 123.587 122.820 0.155 0.000 2.218 211 A HA -0.002 4.315 4.320 -0.004 0.000 0.209 211 A C 1.912 179.570 177.584 0.124 0.000 1.168 211 A CA 0.063 52.204 52.037 0.173 0.000 0.804 211 A CB -0.250 18.914 19.000 0.273 0.000 0.834 211 A HN 0.167 nan 8.150 nan 0.000 0.482 212 R N -0.493 120.061 120.500 0.091 0.000 2.083 212 R HA -0.184 4.153 4.340 -0.004 0.000 0.237 212 R C 1.975 178.321 176.300 0.076 0.000 1.137 212 R CA 1.962 58.075 56.100 0.022 0.000 0.951 212 R CB -0.398 29.790 30.300 -0.187 0.000 0.851 212 R HN 0.450 nan 8.270 nan 0.000 0.434 213 L N 0.438 121.740 121.223 0.132 0.000 1.994 213 L HA -0.131 4.207 4.340 -0.004 0.000 0.208 213 L C 2.260 179.076 176.870 -0.090 0.000 1.071 213 L CA 1.666 56.500 54.840 -0.011 0.000 0.745 213 L CB -0.773 41.063 42.059 -0.371 0.000 0.892 213 L HN 0.113 nan 8.230 nan 0.000 0.431 214 V N -0.552 119.320 119.914 -0.071 0.000 2.407 214 V HA -0.262 3.855 4.120 -0.004 0.000 0.248 214 V C 2.456 178.491 176.094 -0.097 0.000 1.055 214 V CA 2.093 64.325 62.300 -0.113 0.000 1.049 214 V CB -0.219 31.570 31.823 -0.057 0.000 0.662 214 V HN 0.517 nan 8.190 nan 0.000 0.455 215 L N -0.445 120.754 121.223 -0.039 0.000 2.109 215 L HA -0.125 4.213 4.340 -0.004 0.000 0.207 215 L C 2.584 179.432 176.870 -0.036 0.000 1.086 215 L CA 1.756 56.576 54.840 -0.034 0.000 0.760 215 L CB -0.619 41.435 42.059 -0.008 0.000 0.910 215 L HN 0.377 nan 8.230 nan 0.000 0.437 216 E N -0.235 119.950 120.200 -0.023 0.000 2.085 216 E HA -0.200 4.147 4.350 -0.004 0.000 0.194 216 E C 2.282 178.855 176.600 -0.045 0.000 0.994 216 E CA 1.354 57.746 56.400 -0.014 0.000 0.801 216 E CB -0.051 29.663 29.700 0.024 0.000 0.743 216 E HN 0.274 nan 8.360 nan 0.000 0.453 217 V N 0.802 120.650 119.914 -0.110 0.000 2.295 217 V HA -0.231 3.886 4.120 -0.004 0.000 0.246 217 V C 2.366 178.384 176.094 -0.127 0.000 1.049 217 V CA 1.302 63.497 62.300 -0.175 0.000 1.024 217 V CB -0.361 31.191 31.823 -0.453 0.000 0.648 217 V HN 0.129 nan 8.190 nan 0.000 0.447 218 V N 0.285 120.125 119.914 -0.122 0.000 2.287 218 V HA -0.294 3.823 4.120 -0.004 0.000 0.248 218 V C 2.314 178.382 176.094 -0.043 0.000 1.053 218 V CA 2.328 64.578 62.300 -0.083 0.000 1.027 218 V CB -0.742 31.036 31.823 -0.075 0.000 0.646 218 V HN 0.565 nan 8.190 nan 0.000 0.447 219 D N 0.249 120.630 120.400 -0.031 0.000 2.117 219 D HA -0.122 4.516 4.640 -0.004 0.000 0.197 219 D C 2.238 178.541 176.300 0.004 0.000 0.987 219 D CA 1.670 55.663 54.000 -0.011 0.000 0.829 219 D CB -0.339 40.457 40.800 -0.007 0.000 0.961 219 D HN 0.449 nan 8.370 nan 0.000 0.460 220 A N 0.832 123.656 122.820 0.007 0.000 1.902 220 A HA -0.147 4.170 4.320 -0.004 0.000 0.217 220 A C 2.479 180.092 177.584 0.049 0.000 1.181 220 A CA 2.156 54.211 52.037 0.031 0.000 0.623 220 A CB -0.764 18.259 19.000 0.040 0.000 0.818 220 A HN 0.248 nan 8.150 nan 0.000 0.443 221 V N -3.294 116.646 119.914 0.044 0.000 2.591 221 V HA -0.162 3.955 4.120 -0.004 0.000 0.249 221 V C 2.233 178.376 176.094 0.081 0.000 1.053 221 V CA 1.585 63.932 62.300 0.077 0.000 1.068 221 V CB -1.551 30.316 31.823 0.073 0.000 0.689 221 V HN 0.520 nan 8.190 nan 0.000 0.462 222 C N 1.201 120.522 119.300 0.035 0.000 2.429 222 C HA -0.131 4.327 4.460 -0.004 0.000 0.277 222 C C 2.796 177.818 174.990 0.054 0.000 1.262 222 C CA 1.867 60.900 59.018 0.025 0.000 1.733 222 C CB -1.769 25.967 27.740 -0.006 0.000 2.010 222 C HN 0.800 nan 8.230 nan 0.000 0.483 223 N N 0.703 119.433 118.700 0.051 0.000 2.142 223 N HA -0.176 4.562 4.740 -0.004 0.000 0.186 223 N C 1.783 177.342 175.510 0.080 0.000 1.023 223 N CA 1.489 54.571 53.050 0.054 0.000 0.852 223 N CB -0.167 38.343 38.487 0.039 0.000 0.998 223 N HN 0.501 nan 8.380 nan 0.000 0.424 224 E N -0.135 120.124 120.200 0.097 0.000 2.051 224 E HA -0.141 4.207 4.350 -0.004 0.000 0.192 224 E C 1.144 177.847 176.600 0.172 0.000 0.991 224 E CA 1.303 57.768 56.400 0.107 0.000 0.799 224 E CB -0.221 29.539 29.700 0.100 0.000 0.748 224 E HN 0.443 nan 8.360 nan 0.000 0.449 225 W N -0.519 120.783 121.300 0.002 0.000 4.432 225 W HA 0.561 5.218 4.660 -0.004 0.000 0.381 225 W C -0.197 176.319 176.519 -0.005 0.000 3.372 225 W CA 0.393 57.738 57.345 -0.000 0.000 1.285 225 W CB 0.066 29.525 29.460 -0.001 0.000 2.109 225 W HN -0.078 nan 8.180 nan 0.000 0.373 226 S N -0.970 114.791 115.700 0.102 0.000 2.537 226 S HA 0.514 4.982 4.470 -0.004 0.000 0.271 226 S C 0.306 174.816 174.600 -0.151 0.000 1.148 226 S CA 0.014 58.180 58.200 -0.057 0.000 0.868 226 S CB 1.104 64.228 63.200 -0.126 0.000 1.115 226 S HN 0.572 nan 8.310 nan 0.000 0.461 227 A N 2.191 124.951 122.820 -0.100 0.000 1.972 227 A HA -0.081 4.236 4.320 -0.004 0.000 0.219 227 A C 1.501 178.995 177.584 -0.151 0.000 1.169 227 A CA 2.176 54.150 52.037 -0.106 0.000 0.635 227 A CB -0.785 18.174 19.000 -0.068 0.000 0.810 227 A HN 0.941 nan 8.150 nan 0.000 0.446 228 D N -1.239 119.059 120.400 -0.170 0.000 2.378 228 D HA -0.087 4.551 4.640 -0.004 0.000 0.227 228 D C 1.325 177.458 176.300 -0.278 0.000 1.012 228 D CA 0.358 54.252 54.000 -0.177 0.000 0.905 228 D CB -0.262 40.458 40.800 -0.134 0.000 0.895 228 D HN 0.320 nan 8.370 nan 0.000 0.532 229 R N -0.103 120.138 120.500 -0.431 0.000 2.397 229 R HA 0.224 4.562 4.340 -0.004 0.000 0.241 229 R C 0.019 176.055 176.300 -0.440 0.000 0.914 229 R CA -0.240 55.475 56.100 -0.642 0.000 1.071 229 R CB 0.962 30.392 30.300 -1.450 0.000 1.116 229 R HN 0.196 nan 8.270 nan 0.000 0.524 230 I N 0.689 121.069 120.570 -0.315 0.000 2.362 230 I HA 0.377 4.545 4.170 -0.004 0.000 0.289 230 I C 0.719 176.597 176.117 -0.398 0.000 0.994 230 I CA -0.816 60.316 61.300 -0.279 0.000 1.158 230 I CB 1.120 39.015 38.000 -0.175 0.000 1.315 230 I HN -0.066 nan 8.210 nan 0.000 0.451 231 G N 5.961 114.375 108.800 -0.644 0.000 2.537 231 G HA2 0.815 4.772 3.960 -0.004 0.000 0.323 231 G HA3 0.815 4.772 3.960 -0.004 0.000 0.323 231 G C -1.258 173.308 174.900 -0.556 0.000 1.207 231 G CA -0.566 43.867 45.100 -1.111 0.000 0.976 231 G HN 0.529 nan 8.290 nan 0.000 0.487 232 I N -0.545 119.799 120.570 -0.376 0.000 2.656 232 I HA 0.555 4.722 4.170 -0.004 0.000 0.292 232 I C -0.720 175.366 176.117 -0.053 0.000 1.144 232 I CA -1.054 60.148 61.300 -0.163 0.000 1.038 232 I CB 2.181 40.093 38.000 -0.148 0.000 1.244 232 I HN 0.471 nan 8.210 nan 0.000 0.420 233 R N 6.583 127.035 120.500 -0.080 0.000 2.294 233 R HA 0.722 5.060 4.340 -0.004 0.000 0.319 233 R C -1.344 174.847 176.300 -0.181 0.000 0.984 233 R CA -0.531 55.466 56.100 -0.172 0.000 0.861 233 R CB 1.545 31.616 30.300 -0.383 0.000 1.104 233 R HN 0.506 nan 8.270 nan 0.000 0.451 234 V N 0.638 120.430 119.914 -0.203 0.000 2.914 234 V HA 0.688 4.806 4.120 -0.004 0.000 0.314 234 V C -0.457 175.460 176.094 -0.295 0.000 1.084 234 V CA -0.747 61.419 62.300 -0.223 0.000 0.963 234 V CB 2.141 33.886 31.823 -0.129 0.000 1.025 234 V HN 0.827 nan 8.190 nan 0.000 0.432 235 S N 0.977 116.413 115.700 -0.441 0.000 2.235 235 S HA 0.500 4.967 4.470 -0.004 0.000 0.152 235 S C -2.104 172.305 174.600 -0.319 0.000 1.649 235 S CA -0.701 57.160 58.200 -0.566 0.000 1.277 235 S CB 1.164 63.577 63.200 -1.310 0.000 1.299 235 S HN 0.784 nan 8.310 nan 0.000 0.388 236 P HA 0.347 nan 4.420 nan 0.000 0.261 236 P C -0.333 177.052 177.300 0.142 0.000 1.268 236 P CA 0.022 63.169 63.100 0.080 0.000 0.833 236 P CB 0.241 31.993 31.700 0.087 0.000 1.231 237 I N 0.149 120.849 120.570 0.216 0.000 2.447 237 I HA 0.543 4.710 4.170 -0.004 0.000 0.287 237 I C 0.934 177.265 176.117 0.356 0.000 1.023 237 I CA -0.132 61.253 61.300 0.142 0.000 1.083 237 I CB 0.758 38.684 38.000 -0.125 0.000 1.245 237 I HN 0.158 nan 8.210 nan 0.000 0.434 238 G N 5.349 114.286 108.800 0.229 0.000 2.500 238 G HA2 -0.110 3.848 3.960 -0.004 0.000 0.209 238 G HA3 -0.110 3.848 3.960 -0.004 0.000 0.209 238 G C -0.661 174.333 174.900 0.156 0.000 1.283 238 G CA -0.829 44.353 45.100 0.136 0.000 0.960 238 G HN 0.557 nan 8.290 nan 0.000 0.528 239 T N 0.501 114.985 114.554 -0.117 0.000 2.829 239 T HA 0.687 5.035 4.350 -0.004 0.000 0.280 239 T C -1.113 173.373 174.700 -0.356 0.000 0.999 239 T CA -0.036 62.029 62.100 -0.058 0.000 0.983 239 T CB 1.159 69.990 68.868 -0.060 0.000 0.968 239 T HN 0.605 nan 8.240 nan 0.000 0.446 240 F N 1.802 121.823 119.950 0.118 0.000 2.579 240 F HA 0.356 4.881 4.527 -0.004 0.000 0.325 240 F C 0.674 176.509 175.800 0.058 0.000 1.162 240 F CA -0.936 57.132 58.000 0.114 0.000 0.946 240 F CB 1.650 40.792 39.000 0.238 0.000 1.211 240 F HN 0.550 nan 8.300 nan 0.000 0.447 241 Q N 2.920 122.798 119.800 0.130 0.000 2.439 241 Q HA -0.353 3.984 4.340 -0.004 0.000 0.325 241 Q C 0.185 176.205 176.000 0.033 0.000 1.372 241 Q CA 1.084 56.925 55.803 0.062 0.000 0.909 241 Q CB -1.462 27.292 28.738 0.028 0.000 1.167 241 Q HN 1.009 nan 8.270 nan 0.000 0.418 242 N N -3.083 115.633 118.700 0.026 0.000 2.863 242 N HA -0.193 4.545 4.740 -0.004 0.000 0.245 242 N C -0.710 174.800 175.510 -0.001 0.000 1.001 242 N CA 0.650 53.703 53.050 0.005 0.000 0.901 242 N CB -0.637 37.846 38.487 -0.006 0.000 1.124 242 N HN 0.192 nan 8.380 nan 0.000 0.582 243 V N 1.919 121.845 119.914 0.020 0.000 2.318 243 V HA 0.210 4.327 4.120 -0.004 0.000 0.271 243 V C 0.332 176.452 176.094 0.043 0.000 1.030 243 V CA -0.573 61.703 62.300 -0.040 0.000 0.844 243 V CB 1.061 32.778 31.823 -0.176 0.000 1.015 243 V HN 0.195 nan 8.190 nan 0.000 0.460 244 D N 3.621 124.034 120.400 0.022 0.000 2.447 244 D HA 0.134 4.772 4.640 -0.004 0.000 0.265 244 D C 0.386 176.737 176.300 0.087 0.000 1.250 244 D CA -0.703 53.344 54.000 0.079 0.000 1.046 244 D CB 0.641 41.465 40.800 0.039 0.000 1.095 244 D HN 0.249 nan 8.370 nan 0.000 0.555 245 N N -0.960 117.815 118.700 0.126 0.000 2.234 245 N HA 0.300 5.038 4.740 -0.004 0.000 0.227 245 N C 0.438 175.989 175.510 0.068 0.000 1.151 245 N CA 0.461 53.590 53.050 0.133 0.000 0.865 245 N CB 0.694 39.295 38.487 0.191 0.000 1.066 245 N HN 0.752 nan 8.380 nan 0.000 0.515 246 G N 2.216 111.037 108.800 0.036 0.000 2.796 246 G HA2 -0.197 3.761 3.960 -0.004 0.000 0.571 246 G HA3 -0.197 3.761 3.960 -0.004 0.000 0.571 246 G C -2.042 172.864 174.900 0.010 0.000 1.370 246 G CA -0.606 44.504 45.100 0.016 0.000 0.856 246 G HN 0.066 nan 8.290 nan 0.000 0.538 247 P HA 0.092 nan 4.420 nan 0.000 0.245 247 P C 0.478 177.774 177.300 -0.007 0.000 1.212 247 P CA 0.813 63.911 63.100 -0.005 0.000 0.774 247 P CB -0.022 31.674 31.700 -0.007 0.000 0.999 248 N N 0.030 118.729 118.700 -0.002 0.000 2.571 248 N HA 0.028 4.766 4.740 -0.004 0.000 0.298 248 N C 1.159 176.671 175.510 0.004 0.000 1.671 248 N CA -0.257 52.792 53.050 -0.002 0.000 0.900 248 N CB 0.318 38.805 38.487 -0.001 0.000 1.365 248 N HN 0.194 nan 8.380 nan 0.000 0.493 249 E N 0.675 120.871 120.200 -0.006 0.000 2.077 249 E HA -0.296 4.051 4.350 -0.004 0.000 0.193 249 E C 1.448 178.033 176.600 -0.024 0.000 0.989 249 E CA 1.113 57.512 56.400 -0.002 0.000 0.800 249 E CB 0.055 29.749 29.700 -0.009 0.000 0.746 249 E HN 0.516 nan 8.360 nan 0.000 0.452 250 E N 1.088 121.242 120.200 -0.076 0.000 2.031 250 E HA -0.194 4.153 4.350 -0.004 0.000 0.193 250 E C 2.164 178.811 176.600 0.079 0.000 0.994 250 E CA 1.217 57.573 56.400 -0.073 0.000 0.800 250 E CB -0.212 29.413 29.700 -0.125 0.000 0.752 250 E HN 0.360 nan 8.360 nan 0.000 0.447 251 A N 1.113 123.969 122.820 0.060 0.000 1.902 251 A HA -0.214 4.103 4.320 -0.004 0.000 0.217 251 A C 1.812 179.467 177.584 0.118 0.000 1.181 251 A CA 1.940 54.028 52.037 0.086 0.000 0.623 251 A CB -0.570 18.461 19.000 0.052 0.000 0.818 251 A HN 0.295 nan 8.150 nan 0.000 0.443 252 D N -0.029 120.428 120.400 0.096 0.000 2.144 252 D HA -0.002 4.635 4.640 -0.004 0.000 0.200 252 D C 2.206 178.616 176.300 0.184 0.000 0.978 252 D CA 1.385 55.460 54.000 0.126 0.000 0.833 252 D CB -0.388 40.462 40.800 0.083 0.000 0.961 252 D HN 0.423 nan 8.370 nan 0.000 0.470 253 A N 0.558 123.471 122.820 0.156 0.000 1.902 253 A HA -0.110 4.208 4.320 -0.004 0.000 0.217 253 A C 2.322 180.001 177.584 0.159 0.000 1.181 253 A CA 0.894 53.033 52.037 0.170 0.000 0.623 253 A CB -0.722 18.411 19.000 0.221 0.000 0.818 253 A HN 0.216 nan 8.150 nan 0.000 0.443 254 L N -2.071 119.257 121.223 0.175 0.000 2.141 254 L HA -0.156 4.181 4.340 -0.004 0.000 0.209 254 L C 2.571 179.498 176.870 0.095 0.000 1.094 254 L CA 1.546 56.454 54.840 0.113 0.000 0.763 254 L CB -0.679 41.450 42.059 0.116 0.000 0.908 254 L HN 0.613 nan 8.230 nan 0.000 0.437 255 Y N 0.968 121.294 120.300 0.044 0.000 2.097 255 Y HA -0.315 4.232 4.550 -0.005 0.000 0.282 255 Y C 2.415 178.334 175.900 0.032 0.000 1.152 255 Y CA 1.818 59.938 58.100 0.034 0.000 1.136 255 Y CB -0.255 38.224 38.460 0.031 0.000 0.975 255 Y HN 0.045 nan 8.280 nan 0.000 0.498 256 L N 0.508 121.732 121.223 0.002 0.000 2.046 256 L HA -0.180 4.157 4.340 -0.004 0.000 0.208 256 L C 2.189 178.981 176.870 -0.129 0.000 1.077 256 L CA 1.844 56.632 54.840 -0.087 0.000 0.747 256 L CB -0.843 41.257 42.059 0.067 0.000 0.896 256 L HN 0.404 nan 8.230 nan 0.000 0.432 257 I N -0.622 119.908 120.570 -0.067 0.000 2.252 257 I HA -0.264 3.903 4.170 -0.004 0.000 0.245 257 I C 2.394 178.496 176.117 -0.025 0.000 1.102 257 I CA 1.277 62.547 61.300 -0.050 0.000 1.385 257 I CB -0.392 37.575 38.000 -0.054 0.000 1.064 257 I HN 0.342 nan 8.210 nan 0.000 0.414 258 E N 0.543 120.695 120.200 -0.081 0.000 2.085 258 E HA -0.230 4.117 4.350 -0.004 0.000 0.194 258 E C 2.121 178.649 176.600 -0.120 0.000 0.994 258 E CA 1.073 57.422 56.400 -0.086 0.000 0.801 258 E CB -0.043 29.600 29.700 -0.094 0.000 0.743 258 E HN 0.417 nan 8.360 nan 0.000 0.453 259 E N 0.670 120.720 120.200 -0.251 0.000 2.077 259 E HA -0.160 4.188 4.350 -0.004 0.000 0.193 259 E C 2.309 178.855 176.600 -0.090 0.000 0.989 259 E CA 0.730 56.995 56.400 -0.225 0.000 0.800 259 E CB -0.218 29.260 29.700 -0.369 0.000 0.746 259 E HN 0.312 nan 8.360 nan 0.000 0.452 260 L N 0.539 121.735 121.223 -0.045 0.000 2.083 260 L HA -0.156 4.181 4.340 -0.004 0.000 0.209 260 L C 2.561 179.509 176.870 0.129 0.000 1.083 260 L CA 1.132 55.999 54.840 0.045 0.000 0.752 260 L CB -0.562 41.530 42.059 0.055 0.000 0.899 260 L HN 0.053 nan 8.230 nan 0.000 0.433 261 A N 0.233 123.141 122.820 0.147 0.000 1.940 261 A HA -0.229 4.089 4.320 -0.004 0.000 0.219 261 A C 2.292 179.880 177.584 0.007 0.000 1.176 261 A CA 1.678 53.750 52.037 0.060 0.000 0.631 261 A CB -0.375 18.640 19.000 0.024 0.000 0.814 261 A HN 0.360 nan 8.150 nan 0.000 0.446 262 K N -0.871 119.530 120.400 0.002 0.000 2.211 262 K HA -0.138 4.180 4.320 -0.004 0.000 0.204 262 K C 1.913 178.500 176.600 -0.021 0.000 1.047 262 K CA 1.457 57.735 56.287 -0.014 0.000 0.935 262 K CB -0.118 32.367 32.500 -0.024 0.000 0.728 262 K HN 0.242 nan 8.250 nan 0.000 0.452 263 R N -0.326 120.166 120.500 -0.014 0.000 2.275 263 R HA 0.044 4.381 4.340 -0.004 0.000 0.199 263 R C 0.937 177.218 176.300 -0.031 0.000 0.989 263 R CA 0.707 56.796 56.100 -0.019 0.000 1.016 263 R CB -0.070 30.222 30.300 -0.014 0.000 0.918 263 R HN 0.367 nan 8.270 nan 0.000 0.473 264 G N 1.667 110.439 108.800 -0.045 0.000 2.221 264 G HA2 -0.292 3.665 3.960 -0.004 0.000 0.265 264 G HA3 -0.292 3.665 3.960 -0.004 0.000 0.265 264 G C 0.327 175.187 174.900 -0.067 0.000 1.041 264 G CA 0.503 45.555 45.100 -0.080 0.000 0.807 264 G HN 0.482 nan 8.290 nan 0.000 0.502 265 I N -3.011 117.550 120.570 -0.015 0.000 3.060 265 I HA 0.618 4.785 4.170 -0.004 0.000 0.285 265 I C 1.592 177.735 176.117 0.044 0.000 1.190 265 I CA -0.138 61.164 61.300 0.005 0.000 1.363 265 I CB 0.517 38.531 38.000 0.023 0.000 1.396 265 I HN 0.158 nan 8.210 nan 0.000 0.607 266 A N 3.457 126.272 122.820 -0.008 0.000 1.898 266 A HA 0.012 4.330 4.320 -0.004 0.000 0.216 266 A C 0.651 178.394 177.584 0.265 0.000 1.181 266 A CA 1.781 53.851 52.037 0.054 0.000 0.620 266 A CB -0.611 18.380 19.000 -0.014 0.000 0.819 266 A HN 0.966 nan 8.150 nan 0.000 0.442 267 Y N -4.394 116.021 120.300 0.191 0.000 2.624 267 Y HA 0.642 5.189 4.550 -0.004 0.000 0.334 267 Y C -1.563 174.328 175.900 -0.014 0.000 1.155 267 Y CA -2.453 55.760 58.100 0.187 0.000 1.046 267 Y CB 0.618 39.125 38.460 0.078 0.000 1.316 267 Y HN 0.098 nan 8.280 nan 0.000 0.457 268 L N 3.564 124.804 121.223 0.028 0.000 2.319 268 L HA 0.509 4.846 4.340 -0.004 0.000 0.281 268 L C -1.396 175.491 176.870 0.029 0.000 1.005 268 L CA -0.350 54.316 54.840 -0.291 0.000 0.828 268 L CB 1.080 42.511 42.059 -1.046 0.000 1.227 268 L HN 0.939 nan 8.230 nan 0.000 0.415 269 H N 6.095 125.177 119.070 0.020 0.000 2.595 269 H HA 0.493 5.047 4.556 -0.004 0.000 0.313 269 H C -1.036 174.247 175.328 -0.075 0.000 1.023 269 H CA -0.909 55.124 56.048 -0.025 0.000 1.218 269 H CB 0.952 30.752 29.762 0.062 0.000 1.403 269 H HN 0.606 nan 8.280 nan 0.000 0.477 270 M N 4.140 123.833 119.600 0.155 0.000 2.061 270 M HA 0.104 4.581 4.480 -0.004 0.000 0.346 270 M C 0.016 176.346 176.300 0.048 0.000 1.112 270 M CA -0.449 54.898 55.300 0.079 0.000 1.021 270 M CB 1.625 34.322 32.600 0.162 0.000 1.530 270 M HN 0.420 nan 8.290 nan 0.000 0.437 271 S N 2.784 118.455 115.700 -0.049 0.000 2.400 271 S HA 0.157 4.624 4.470 -0.004 0.000 0.295 271 S C 0.832 175.525 174.600 0.154 0.000 1.113 271 S CA -0.405 57.813 58.200 0.029 0.000 1.064 271 S CB 0.285 63.494 63.200 0.016 0.000 0.990 271 S HN 0.744 nan 8.310 nan 0.000 0.502 272 E N 2.914 123.188 120.200 0.124 0.000 2.230 272 E HA 0.068 4.416 4.350 -0.004 0.000 0.192 272 E C 0.102 176.883 176.600 0.302 0.000 0.987 272 E CA 0.511 56.911 56.400 0.001 0.000 0.841 272 E CB 0.378 29.810 29.700 -0.447 0.000 0.783 272 E HN 0.542 nan 8.360 nan 0.000 0.481 273 T N -0.117 114.642 114.554 0.343 0.000 2.889 273 T HA 0.069 4.416 4.350 -0.004 0.000 0.315 273 T C -1.119 173.735 174.700 0.257 0.000 1.291 273 T CA -0.862 61.375 62.100 0.228 0.000 1.028 273 T CB 2.490 71.405 68.868 0.079 0.000 1.235 273 T HN -0.029 nan 8.240 nan 0.000 0.491 274 D N 0.608 120.966 120.400 -0.071 0.000 2.361 274 D HA 0.128 4.766 4.640 -0.004 0.000 0.239 274 D C 1.285 177.598 176.300 0.022 0.000 1.200 274 D CA -0.198 53.771 54.000 -0.052 0.000 0.915 274 D CB 0.892 41.526 40.800 -0.277 0.000 1.170 274 D HN 0.420 nan 8.370 nan 0.000 0.444 275 L N 1.651 122.903 121.223 0.048 0.000 2.187 275 L HA -0.175 4.162 4.340 -0.004 0.000 0.213 275 L C 2.254 179.154 176.870 0.048 0.000 1.100 275 L CA 1.200 56.084 54.840 0.073 0.000 0.765 275 L CB -0.353 41.772 42.059 0.109 0.000 0.904 275 L HN 0.386 nan 8.230 nan 0.000 0.437 276 A N -0.328 122.500 122.820 0.015 0.000 2.251 276 A HA 0.436 4.753 4.320 -0.004 0.000 0.209 276 A C 1.167 178.743 177.584 -0.013 0.000 1.187 276 A CA 0.644 52.684 52.037 0.004 0.000 0.823 276 A CB -0.341 18.654 19.000 -0.007 0.000 0.846 276 A HN 0.464 nan 8.150 nan 0.000 0.486 277 G N -2.828 105.959 108.800 -0.022 0.000 2.663 277 G HA2 0.485 4.443 3.960 -0.004 0.000 0.686 277 G HA3 0.485 4.443 3.960 -0.004 0.000 0.686 277 G C -0.018 174.849 174.900 -0.055 0.000 1.288 277 G CA -0.501 44.585 45.100 -0.023 0.000 0.836 277 G HN 2.009 nan 8.290 nan 0.000 0.584 278 G N -0.856 107.925 108.800 -0.032 0.000 2.356 278 G HA2 0.660 4.618 3.960 -0.004 0.000 0.294 278 G HA3 0.660 4.618 3.960 -0.004 0.000 0.294 278 G C -0.864 174.041 174.900 0.010 0.000 1.423 278 G CA -0.373 44.709 45.100 -0.031 0.000 0.806 278 G HN 0.762 nan 8.290 nan 0.000 0.527 279 K N 1.541 121.955 120.400 0.024 0.000 2.350 279 K HA 0.339 4.657 4.320 -0.004 0.000 0.279 279 K C -1.917 174.739 176.600 0.093 0.000 1.027 279 K CA -0.872 55.440 56.287 0.042 0.000 0.969 279 K CB 0.727 33.243 32.500 0.027 0.000 0.954 279 K HN 0.330 nan 8.250 nan 0.000 0.474 280 P HA -0.007 nan 4.420 nan 0.000 0.272 280 P C -0.870 176.576 177.300 0.243 0.000 1.223 280 P CA -0.190 62.981 63.100 0.120 0.000 0.784 280 P CB 0.355 32.089 31.700 0.056 0.000 0.923 281 Y N 0.566 120.908 120.300 0.070 0.000 2.620 281 Y HA 0.035 4.582 4.550 -0.005 0.000 0.330 281 Y C 1.703 177.672 175.900 0.115 0.000 1.186 281 Y CA -0.551 57.627 58.100 0.131 0.000 1.467 281 Y CB -0.216 38.385 38.460 0.234 0.000 1.262 281 Y HN 0.338 nan 8.280 nan 0.000 0.550 282 S N 1.839 117.682 115.700 0.239 0.000 2.585 282 S HA 0.120 4.587 4.470 -0.004 0.000 0.273 282 S C 0.937 175.652 174.600 0.190 0.000 1.339 282 S CA -0.653 57.648 58.200 0.169 0.000 1.028 282 S CB 0.986 64.257 63.200 0.117 0.000 0.906 282 S HN 0.733 nan 8.310 nan 0.000 0.528 283 E N 1.355 121.630 120.200 0.124 0.000 2.153 283 E HA -0.127 4.220 4.350 -0.004 0.000 0.194 283 E C 2.288 178.939 176.600 0.086 0.000 0.988 283 E CA 1.095 57.554 56.400 0.098 0.000 0.811 283 E CB -0.390 29.347 29.700 0.062 0.000 0.746 283 E HN 0.844 nan 8.360 nan 0.000 0.466 284 A N 1.045 123.920 122.820 0.092 0.000 1.902 284 A HA -0.203 4.115 4.320 -0.004 0.000 0.217 284 A C 1.949 179.597 177.584 0.106 0.000 1.181 284 A CA 1.136 53.222 52.037 0.082 0.000 0.623 284 A CB -0.703 18.344 19.000 0.078 0.000 0.818 284 A HN 0.348 nan 8.150 nan 0.000 0.443 285 F N 0.803 120.749 119.950 -0.007 0.000 2.134 285 F HA -0.131 4.394 4.527 -0.004 0.000 0.299 285 F C 2.357 178.149 175.800 -0.013 0.000 1.097 285 F CA 1.671 59.647 58.000 -0.041 0.000 1.264 285 F CB -0.269 38.660 39.000 -0.118 0.000 1.001 285 F HN 0.119 nan 8.300 nan 0.000 0.479 286 R N -0.176 120.301 120.500 -0.039 0.000 2.105 286 R HA -0.177 4.161 4.340 -0.004 0.000 0.239 286 R C 2.239 178.464 176.300 -0.124 0.000 1.135 286 R CA 1.526 57.574 56.100 -0.087 0.000 0.967 286 R CB -0.544 29.801 30.300 0.076 0.000 0.861 286 R HN 0.397 nan 8.270 nan 0.000 0.442 287 Q N 0.845 120.605 119.800 -0.067 0.000 2.084 287 Q HA -0.135 4.203 4.340 -0.004 0.000 0.202 287 Q C 1.930 177.875 176.000 -0.091 0.000 0.978 287 Q CA 1.431 57.202 55.803 -0.054 0.000 0.844 287 Q CB -0.079 28.650 28.738 -0.014 0.000 0.898 287 Q HN 0.366 nan 8.270 nan 0.000 0.426 288 K N 0.037 120.363 120.400 -0.124 0.000 2.097 288 K HA -0.080 4.238 4.320 -0.004 0.000 0.206 288 K C 2.203 178.680 176.600 -0.205 0.000 1.049 288 K CA 1.069 57.277 56.287 -0.132 0.000 0.933 288 K CB -0.036 32.412 32.500 -0.086 0.000 0.717 288 K HN -0.021 nan 8.250 nan 0.000 0.442 289 V N 1.200 120.898 119.914 -0.361 0.000 2.307 289 V HA -0.225 3.892 4.120 -0.004 0.000 0.245 289 V C 2.334 178.337 176.094 -0.151 0.000 1.045 289 V CA 1.706 63.817 62.300 -0.316 0.000 1.024 289 V CB -0.416 31.140 31.823 -0.445 0.000 0.651 289 V HN 0.222 nan 8.190 nan 0.000 0.449 290 R N 1.395 121.820 120.500 -0.124 0.000 2.096 290 R HA -0.185 4.152 4.340 -0.004 0.000 0.235 290 R C 2.229 178.483 176.300 -0.077 0.000 1.127 290 R CA 2.054 58.117 56.100 -0.063 0.000 0.968 290 R CB -0.591 29.682 30.300 -0.044 0.000 0.861 290 R HN 0.791 nan 8.270 nan 0.000 0.440 291 E N -0.715 119.437 120.200 -0.080 0.000 2.427 291 E HA -0.126 4.221 4.350 -0.004 0.000 0.196 291 E C 1.427 177.949 176.600 -0.130 0.000 1.028 291 E CA 0.623 56.981 56.400 -0.071 0.000 0.864 291 E CB -0.026 29.655 29.700 -0.031 0.000 0.813 291 E HN 0.286 nan 8.360 nan 0.000 0.514 292 R N -0.676 119.735 120.500 -0.150 0.000 2.265 292 R HA 0.210 4.548 4.340 -0.004 0.000 0.194 292 R C -0.388 175.758 176.300 -0.257 0.000 0.931 292 R CA 0.067 56.072 56.100 -0.158 0.000 1.032 292 R CB 0.391 30.647 30.300 -0.074 0.000 0.980 292 R HN 0.078 nan 8.270 nan 0.000 0.497 293 F N -0.110 119.566 119.950 -0.458 0.000 2.529 293 F HA 0.271 4.795 4.527 -0.004 0.000 0.320 293 F C 0.080 175.611 175.800 -0.448 0.000 1.118 293 F CA -0.968 56.793 58.000 -0.398 0.000 0.915 293 F CB 1.405 40.292 39.000 -0.189 0.000 1.161 293 F HN -0.044 nan 8.300 nan 0.000 0.445 294 H N 2.880 121.550 119.070 -0.666 0.000 2.672 294 H HA 0.366 4.919 4.556 -0.004 0.000 0.277 294 H C 0.927 175.996 175.328 -0.430 0.000 1.074 294 H CA 0.040 55.847 56.048 -0.403 0.000 1.173 294 H CB 0.564 30.149 29.762 -0.296 0.000 1.558 294 H HN 0.657 nan 8.280 nan 0.000 0.539 295 G N 0.093 108.487 108.800 -0.678 0.000 2.702 295 G HA2 0.372 4.330 3.960 -0.004 0.000 0.254 295 G HA3 0.372 4.330 3.960 -0.004 0.000 0.254 295 G C -0.533 174.486 174.900 0.198 0.000 1.380 295 G CA -0.565 44.425 45.100 -0.183 0.000 1.042 295 G HN 0.061 nan 8.290 nan 0.000 0.557 296 V N 0.438 120.518 119.914 0.277 0.000 2.637 296 V HA 0.205 4.323 4.120 -0.004 0.000 0.296 296 V C 0.124 176.359 176.094 0.236 0.000 1.046 296 V CA 0.362 62.784 62.300 0.205 0.000 1.066 296 V CB 0.834 32.745 31.823 0.146 0.000 0.968 296 V HN 0.337 nan 8.190 nan 0.000 0.483 297 I N 6.116 126.730 120.570 0.074 0.000 2.378 297 I HA 0.468 4.635 4.170 -0.004 0.000 0.291 297 I C -0.408 175.612 176.117 -0.162 0.000 0.992 297 I CA -0.320 60.965 61.300 -0.026 0.000 1.154 297 I CB 1.597 39.591 38.000 -0.010 0.000 1.315 297 I HN 0.414 nan 8.210 nan 0.000 0.448 298 I N 5.228 125.658 120.570 -0.232 0.000 2.354 298 I HA 0.467 4.634 4.170 -0.004 0.000 0.292 298 I C 0.632 176.566 176.117 -0.306 0.000 0.989 298 I CA -0.394 60.649 61.300 -0.427 0.000 1.188 298 I CB 1.716 39.283 38.000 -0.721 0.000 1.342 298 I HN 0.592 nan 8.210 nan 0.000 0.457 299 G N 4.219 112.770 108.800 -0.415 0.000 2.389 299 G HA2 0.803 4.760 3.960 -0.004 0.000 0.328 299 G HA3 0.803 4.760 3.960 -0.004 0.000 0.328 299 G C -1.039 173.491 174.900 -0.617 0.000 1.133 299 G CA -0.419 44.450 45.100 -0.384 0.000 0.891 299 G HN 0.804 nan 8.290 nan 0.000 0.485 300 A N -0.242 122.440 122.820 -0.231 0.000 2.594 300 A HA 0.979 5.297 4.320 -0.004 0.000 0.295 300 A C -0.073 177.622 177.584 0.185 0.000 1.071 300 A CA -0.112 51.859 52.037 -0.109 0.000 0.685 300 A CB 1.640 20.695 19.000 0.092 0.000 1.285 300 A HN 2.523 nan 8.150 nan 0.000 0.405 301 G N -0.237 108.713 108.800 0.251 0.000 2.673 301 G HA2 0.565 4.523 3.960 -0.004 0.000 0.566 301 G HA3 0.565 4.523 3.960 -0.004 0.000 0.566 301 G C 0.588 175.617 174.900 0.216 0.000 1.170 301 G CA 0.846 46.078 45.100 0.220 0.000 1.242 301 G HN 2.633 nan 8.290 nan 0.000 0.568 302 A N 0.204 123.142 122.820 0.197 0.000 2.832 302 A HA -0.180 4.138 4.320 -0.004 0.000 0.280 302 A C 0.614 178.297 177.584 0.165 0.000 1.464 302 A CA 1.623 53.755 52.037 0.158 0.000 0.804 302 A CB -2.157 16.894 19.000 0.085 0.000 1.020 302 A HN 2.029 nan 8.150 nan 0.000 0.563 303 Y N 0.728 121.065 120.300 0.062 0.000 2.397 303 Y HA 0.415 4.963 4.550 -0.004 0.000 0.335 303 Y C 1.632 177.683 175.900 0.252 0.000 1.213 303 Y CA 1.099 59.238 58.100 0.065 0.000 1.391 303 Y CB 0.688 39.074 38.460 -0.123 0.000 1.293 303 Y HN 0.640 nan 8.280 nan 0.000 0.557 304 T N -1.518 113.228 114.554 0.320 0.000 2.948 304 T HA 0.609 4.957 4.350 -0.004 0.000 0.285 304 T C 1.065 175.988 174.700 0.372 0.000 1.019 304 T CA -0.417 61.864 62.100 0.302 0.000 1.013 304 T CB 1.548 70.490 68.868 0.124 0.000 1.117 304 T HN 0.683 nan 8.240 nan 0.000 0.533 305 A N 0.479 123.451 122.820 0.253 0.000 1.940 305 A HA -0.069 4.249 4.320 -0.004 0.000 0.219 305 A C 2.105 179.770 177.584 0.135 0.000 1.176 305 A CA 1.818 53.982 52.037 0.212 0.000 0.631 305 A CB -1.094 17.960 19.000 0.090 0.000 0.814 305 A HN 0.932 nan 8.150 nan 0.000 0.446 306 E N -0.267 119.991 120.200 0.097 0.000 2.051 306 E HA -0.162 4.186 4.350 -0.004 0.000 0.192 306 E C 2.048 178.679 176.600 0.051 0.000 0.991 306 E CA 1.542 57.977 56.400 0.059 0.000 0.799 306 E CB -0.164 29.559 29.700 0.039 0.000 0.748 306 E HN 0.688 nan 8.360 nan 0.000 0.449 307 K N 0.311 120.743 120.400 0.053 0.000 2.057 307 K HA -0.090 4.227 4.320 -0.004 0.000 0.206 307 K C 2.081 178.733 176.600 0.086 0.000 1.050 307 K CA 1.141 57.430 56.287 0.002 0.000 0.935 307 K CB -0.123 32.292 32.500 -0.142 0.000 0.715 307 K HN 0.140 nan 8.250 nan 0.000 0.439 308 A N 1.716 124.658 122.820 0.204 0.000 1.883 308 A HA -0.186 4.131 4.320 -0.004 0.000 0.217 308 A C 1.943 179.552 177.584 0.041 0.000 1.186 308 A CA 1.655 53.790 52.037 0.163 0.000 0.624 308 A CB -0.514 18.543 19.000 0.094 0.000 0.822 308 A HN 0.364 nan 8.150 nan 0.000 0.444 309 E N -0.161 120.055 120.200 0.026 0.000 2.085 309 E HA -0.234 4.114 4.350 -0.004 0.000 0.194 309 E C 1.729 178.330 176.600 0.001 0.000 0.994 309 E CA 1.594 57.990 56.400 -0.007 0.000 0.801 309 E CB -0.480 29.221 29.700 0.003 0.000 0.743 309 E HN 0.748 nan 8.360 nan 0.000 0.453 310 D N 0.552 120.960 120.400 0.014 0.000 2.092 310 D HA -0.142 4.495 4.640 -0.004 0.000 0.193 310 D C 2.111 178.417 176.300 0.010 0.000 0.994 310 D CA 1.102 55.108 54.000 0.010 0.000 0.828 310 D CB -0.099 40.705 40.800 0.006 0.000 0.963 310 D HN 0.075 nan 8.370 nan 0.000 0.450 311 L N -0.117 121.119 121.223 0.022 0.000 2.156 311 L HA -0.009 4.328 4.340 -0.004 0.000 0.208 311 L C 2.499 179.369 176.870 0.001 0.000 1.095 311 L CA 0.375 55.231 54.840 0.026 0.000 0.770 311 L CB -0.261 41.839 42.059 0.068 0.000 0.914 311 L HN 0.172 nan 8.230 nan 0.000 0.439 312 I N -0.025 120.533 120.570 -0.020 0.000 2.252 312 I HA -0.187 3.981 4.170 -0.004 0.000 0.245 312 I C 2.595 178.693 176.117 -0.032 0.000 1.102 312 I CA 1.463 62.734 61.300 -0.048 0.000 1.385 312 I CB -0.754 37.194 38.000 -0.087 0.000 1.064 312 I HN 0.245 nan 8.210 nan 0.000 0.414 313 G N 0.651 109.438 108.800 -0.021 0.000 2.422 313 G HA2 -0.205 3.753 3.960 -0.004 0.000 0.218 313 G HA3 -0.205 3.753 3.960 -0.004 0.000 0.218 313 G C 1.663 176.559 174.900 -0.007 0.000 1.140 313 G CA 0.395 45.487 45.100 -0.013 0.000 0.775 313 G HN 0.321 nan 8.290 nan 0.000 0.545 314 K N -0.107 120.291 120.400 -0.003 0.000 2.525 314 K HA 0.203 4.521 4.320 -0.004 0.000 0.192 314 K C 1.608 178.207 176.600 -0.001 0.000 1.029 314 K CA 0.380 56.668 56.287 0.001 0.000 1.029 314 K CB 0.088 32.593 32.500 0.007 0.000 0.814 314 K HN 0.314 nan 8.250 nan 0.000 0.503 315 G N 1.112 109.908 108.800 -0.008 0.000 2.147 315 G HA2 -0.262 3.696 3.960 -0.004 0.000 0.244 315 G HA3 -0.262 3.696 3.960 -0.004 0.000 0.244 315 G C 0.545 175.440 174.900 -0.008 0.000 1.005 315 G CA 0.179 45.273 45.100 -0.010 0.000 0.713 315 G HN 0.262 nan 8.290 nan 0.000 0.515 316 L N -0.503 120.716 121.223 -0.006 0.000 2.357 316 L HA 0.463 4.801 4.340 -0.004 0.000 0.211 316 L C 1.650 178.515 176.870 -0.008 0.000 1.075 316 L CA 0.921 55.760 54.840 -0.001 0.000 0.830 316 L CB -0.031 42.038 42.059 0.016 0.000 0.996 316 L HN 0.592 nan 8.230 nan 0.000 0.467 317 I N -5.167 115.389 120.570 -0.024 0.000 3.145 317 I HA 0.396 4.563 4.170 -0.004 0.000 0.313 317 I C -0.451 175.608 176.117 -0.097 0.000 1.122 317 I CA -0.752 60.511 61.300 -0.062 0.000 0.987 317 I CB 2.217 40.168 38.000 -0.082 0.000 1.236 317 I HN -0.180 nan 8.210 nan 0.000 0.453 318 D N 1.755 122.067 120.400 -0.146 0.000 2.422 318 D HA 0.380 5.018 4.640 -0.004 0.000 0.218 318 D C 0.464 176.581 176.300 -0.306 0.000 1.047 318 D CA 0.551 54.447 54.000 -0.173 0.000 0.885 318 D CB 1.522 42.251 40.800 -0.119 0.000 1.035 318 D HN 0.677 nan 8.370 nan 0.000 0.502 319 A N 0.337 122.884 122.820 -0.456 0.000 2.602 319 A HA 0.582 4.899 4.320 -0.004 0.000 0.290 319 A C -1.689 175.437 177.584 -0.763 0.000 1.114 319 A CA -0.594 50.996 52.037 -0.744 0.000 0.683 319 A CB 2.175 20.363 19.000 -1.354 0.000 1.281 319 A HN -0.067 nan 8.150 nan 0.000 0.416 320 V N 0.223 119.627 119.914 -0.849 0.000 2.588 320 V HA 0.783 4.901 4.120 -0.004 0.000 0.304 320 V C -0.103 175.499 176.094 -0.820 0.000 1.042 320 V CA 0.063 61.805 62.300 -0.930 0.000 0.877 320 V CB 1.459 32.676 31.823 -1.010 0.000 0.996 320 V HN 1.953 nan 8.190 nan 0.000 0.425 321 A N 6.595 128.997 122.820 -0.696 0.000 2.260 321 A HA 0.821 5.138 4.320 -0.004 0.000 0.314 321 A C -0.981 176.403 177.584 -0.333 0.000 1.257 321 A CA -0.324 51.518 52.037 -0.326 0.000 0.871 321 A CB 0.240 19.151 19.000 -0.148 0.000 1.166 321 A HN 0.730 nan 8.150 nan 0.000 0.522 322 F N 1.966 121.976 119.950 0.100 0.000 2.420 322 F HA 0.538 5.063 4.527 -0.004 0.000 0.342 322 F C 1.310 177.215 175.800 0.174 0.000 1.113 322 F CA 0.471 58.546 58.000 0.125 0.000 1.059 322 F CB 2.047 41.106 39.000 0.099 0.000 1.128 322 F HN 0.668 nan 8.300 nan 0.000 0.475 323 G N 2.424 111.393 108.800 0.281 0.000 2.680 323 G HA2 0.023 3.980 3.960 -0.004 0.000 0.224 323 G HA3 0.023 3.980 3.960 -0.004 0.000 0.224 323 G C 1.429 176.383 174.900 0.090 0.000 1.454 323 G CA -0.187 45.011 45.100 0.164 0.000 0.900 323 G HN 0.529 nan 8.290 nan 0.000 0.570 324 R N 0.586 121.105 120.500 0.032 0.000 2.120 324 R HA -0.011 4.327 4.340 -0.004 0.000 0.234 324 R C 2.029 178.301 176.300 -0.046 0.000 1.123 324 R CA 1.336 57.396 56.100 -0.067 0.000 0.975 324 R CB -0.111 30.204 30.300 0.026 0.000 0.866 324 R HN 0.260 nan 8.270 nan 0.000 0.446 325 D N -0.391 120.003 120.400 -0.011 0.000 2.178 325 D HA -0.166 4.472 4.640 -0.004 0.000 0.201 325 D C 1.420 177.594 176.300 -0.209 0.000 0.980 325 D CA 1.216 55.136 54.000 -0.134 0.000 0.842 325 D CB -0.093 40.565 40.800 -0.236 0.000 0.948 325 D HN 0.216 nan 8.370 nan 0.000 0.472 326 Y N 0.939 121.190 120.300 -0.081 0.000 2.314 326 Y HA 0.009 4.557 4.550 -0.004 0.000 0.293 326 Y C 2.320 178.114 175.900 -0.175 0.000 1.129 326 Y CA 0.222 58.260 58.100 -0.103 0.000 1.201 326 Y CB -0.236 38.206 38.460 -0.029 0.000 0.999 326 Y HN -0.059 nan 8.280 nan 0.000 0.541 327 I N -0.831 119.711 120.570 -0.047 0.000 2.163 327 I HA -0.369 3.799 4.170 -0.004 0.000 0.243 327 I C 2.337 178.148 176.117 -0.509 0.000 1.085 327 I CA 1.651 62.861 61.300 -0.150 0.000 1.347 327 I CB -0.492 37.347 38.000 -0.268 0.000 1.044 327 I HN 0.174 nan 8.210 nan 0.000 0.408 328 A N -0.436 122.003 122.820 -0.635 0.000 2.178 328 A HA 0.074 4.392 4.320 -0.004 0.000 0.211 328 A C 0.664 177.922 177.584 -0.542 0.000 1.157 328 A CA 0.424 51.793 52.037 -1.113 0.000 0.780 328 A CB -0.099 18.583 19.000 -0.531 0.000 0.828 328 A HN 0.407 nan 8.150 nan 0.000 0.476 329 N N 0.153 118.663 118.700 -0.316 0.000 2.648 329 N HA 0.178 4.916 4.740 -0.004 0.000 0.261 329 N C -2.592 172.832 175.510 -0.145 0.000 1.138 329 N CA -1.017 51.914 53.050 -0.199 0.000 0.804 329 N CB 1.867 40.207 38.487 -0.245 0.000 1.237 329 N HN 0.052 nan 8.380 nan 0.000 0.532 330 P HA -0.122 nan 4.420 nan 0.000 0.217 330 P C 0.309 177.639 177.300 0.049 0.000 1.150 330 P CA 1.442 64.551 63.100 0.016 0.000 0.832 330 P CB 0.190 31.890 31.700 0.001 0.000 0.787 331 D N -0.393 119.999 120.400 -0.014 0.000 2.889 331 D HA 0.016 4.654 4.640 -0.004 0.000 0.243 331 D C 1.430 177.676 176.300 -0.091 0.000 1.270 331 D CA -0.602 53.387 54.000 -0.019 0.000 0.838 331 D CB -0.602 40.188 40.800 -0.017 0.000 1.040 331 D HN -0.034 nan 8.370 nan 0.000 0.480 332 L N 0.320 121.408 121.223 -0.224 0.000 2.081 332 L HA -0.205 4.133 4.340 -0.004 0.000 0.212 332 L C 1.960 178.721 176.870 -0.182 0.000 1.080 332 L CA 1.443 56.059 54.840 -0.373 0.000 0.754 332 L CB -0.353 41.167 42.059 -0.898 0.000 0.893 332 L HN 0.051 nan 8.230 nan 0.000 0.433 333 V N -0.090 119.804 119.914 -0.033 0.000 2.255 333 V HA -0.344 3.773 4.120 -0.004 0.000 0.247 333 V C 2.781 178.889 176.094 0.023 0.000 1.051 333 V CA 1.859 64.230 62.300 0.117 0.000 1.018 333 V CB -1.421 30.518 31.823 0.193 0.000 0.641 333 V HN 0.624 nan 8.190 nan 0.000 0.445 334 A N -0.179 122.620 122.820 -0.035 0.000 1.908 334 A HA -0.247 4.070 4.320 -0.004 0.000 0.218 334 A C 2.352 179.869 177.584 -0.111 0.000 1.181 334 A CA 2.017 53.999 52.037 -0.092 0.000 0.627 334 A CB -0.508 18.454 19.000 -0.062 0.000 0.818 334 A HN 0.546 nan 8.150 nan 0.000 0.445 335 R N -0.551 119.893 120.500 -0.093 0.000 2.075 335 R HA -0.003 4.335 4.340 -0.004 0.000 0.232 335 R C 2.037 178.287 176.300 -0.084 0.000 1.126 335 R CA 1.437 57.482 56.100 -0.093 0.000 0.963 335 R CB -0.496 29.741 30.300 -0.106 0.000 0.858 335 R HN 0.504 nan 8.270 nan 0.000 0.435 336 L N 0.395 121.584 121.223 -0.056 0.000 2.093 336 L HA -0.182 4.155 4.340 -0.004 0.000 0.208 336 L C 2.711 179.600 176.870 0.033 0.000 1.085 336 L CA 1.254 56.123 54.840 0.047 0.000 0.755 336 L CB -0.391 41.765 42.059 0.163 0.000 0.904 336 L HN 0.278 nan 8.230 nan 0.000 0.435 337 Q N 0.584 120.220 119.800 -0.274 0.000 2.079 337 Q HA -0.179 4.159 4.340 -0.004 0.000 0.200 337 Q C 1.824 177.638 176.000 -0.310 0.000 0.974 337 Q CA 1.454 56.830 55.803 -0.712 0.000 0.840 337 Q CB 0.229 28.396 28.738 -0.952 0.000 0.898 337 Q HN 0.368 nan 8.270 nan 0.000 0.430 338 K N -0.203 120.081 120.400 -0.194 0.000 2.404 338 K HA 0.047 4.365 4.320 -0.004 0.000 0.194 338 K C -0.397 176.159 176.600 -0.073 0.000 1.023 338 K CA 0.044 56.260 56.287 -0.119 0.000 1.094 338 K CB 0.680 33.120 32.500 -0.100 0.000 0.841 338 K HN -0.021 nan 8.250 nan 0.000 0.523 339 K N -0.290 120.075 120.400 -0.059 0.000 3.096 339 K HA -0.188 4.129 4.320 -0.004 0.000 0.266 339 K C -0.442 176.136 176.600 -0.037 0.000 1.043 339 K CA 0.839 57.106 56.287 -0.033 0.000 0.758 339 K CB -2.592 29.898 32.500 -0.018 0.000 1.260 339 K HN 0.341 nan 8.250 nan 0.000 0.481 340 A N 0.639 123.430 122.820 -0.048 0.000 2.302 340 A HA 0.379 4.697 4.320 -0.004 0.000 0.285 340 A C 0.509 178.068 177.584 -0.043 0.000 1.105 340 A CA -0.447 51.565 52.037 -0.043 0.000 0.816 340 A CB 0.461 19.433 19.000 -0.047 0.000 1.067 340 A HN 0.293 nan 8.150 nan 0.000 0.489 341 E N 0.326 120.507 120.200 -0.032 0.000 2.418 341 E HA 0.196 4.543 4.350 -0.004 0.000 0.261 341 E C -0.637 175.941 176.600 -0.037 0.000 1.070 341 E CA 0.213 56.595 56.400 -0.029 0.000 0.931 341 E CB 0.399 30.090 29.700 -0.016 0.000 0.954 341 E HN 0.498 nan 8.360 nan 0.000 0.439 342 L N 2.413 123.612 121.223 -0.039 0.000 2.360 342 L HA 0.248 4.585 4.340 -0.004 0.000 0.271 342 L C 0.484 177.347 176.870 -0.011 0.000 1.057 342 L CA -1.001 53.809 54.840 -0.049 0.000 0.803 342 L CB 0.683 42.697 42.059 -0.075 0.000 1.207 342 L HN 0.426 nan 8.230 nan 0.000 0.445 343 N N 1.940 120.643 118.700 0.005 0.000 2.479 343 N HA 0.163 4.901 4.740 -0.004 0.000 0.257 343 N C -2.273 173.289 175.510 0.088 0.000 1.232 343 N CA -0.841 52.253 53.050 0.073 0.000 0.920 343 N CB 0.127 38.709 38.487 0.158 0.000 1.105 343 N HN 0.340 nan 8.380 nan 0.000 0.444 344 P HA 0.093 nan 4.420 nan 0.000 0.271 344 P C -0.511 176.924 177.300 0.224 0.000 1.218 344 P CA -0.078 63.096 63.100 0.123 0.000 0.780 344 P CB 0.685 32.441 31.700 0.093 0.000 0.901 345 Q N 1.454 121.367 119.800 0.190 0.000 2.299 345 Q HA 0.297 4.634 4.340 -0.004 0.000 0.246 345 Q C 0.123 176.256 176.000 0.222 0.000 0.935 345 Q CA -0.059 55.910 55.803 0.275 0.000 0.887 345 Q CB 0.911 29.806 28.738 0.261 0.000 1.223 345 Q HN 0.289 nan 8.270 nan 0.000 0.439 346 R N 2.724 123.394 120.500 0.282 0.000 2.477 346 R HA 0.191 4.529 4.340 -0.004 0.000 0.285 346 R C -1.951 174.199 176.300 -0.250 0.000 1.415 346 R CA -1.618 54.511 56.100 0.050 0.000 1.446 346 R CB 0.745 31.081 30.300 0.059 0.000 1.110 346 R HN 0.462 nan 8.270 nan 0.000 0.590 347 P HA -0.235 nan 4.420 nan 0.000 0.219 347 P C 0.998 177.860 177.300 -0.730 0.000 1.146 347 P CA 1.106 63.358 63.100 -1.412 0.000 0.808 347 P CB 0.273 31.480 31.700 -0.821 0.000 0.779 348 E N 0.524 120.532 120.200 -0.320 0.000 2.267 348 E HA -0.131 4.217 4.350 -0.004 0.000 0.197 348 E C 0.897 177.456 176.600 -0.069 0.000 0.998 348 E CA 1.615 57.932 56.400 -0.137 0.000 0.830 348 E CB -0.840 28.815 29.700 -0.076 0.000 0.751 348 E HN 0.353 nan 8.360 nan 0.000 0.491 349 S N -0.754 114.908 115.700 -0.063 0.000 2.602 349 S HA 0.204 4.672 4.470 -0.004 0.000 0.240 349 S C 1.030 175.728 174.600 0.163 0.000 0.992 349 S CA -0.706 57.523 58.200 0.048 0.000 0.971 349 S CB -0.323 62.907 63.200 0.052 0.000 0.855 349 S HN -0.023 nan 8.310 nan 0.000 0.481 350 F N 1.911 121.804 119.950 -0.096 0.000 2.134 350 F HA 0.155 4.679 4.527 -0.005 0.000 0.299 350 F C 0.425 175.972 175.800 -0.422 0.000 1.097 350 F CA -0.184 57.634 58.000 -0.304 0.000 1.264 350 F CB -0.818 37.855 39.000 -0.545 0.000 1.001 350 F HN 0.281 nan 8.300 nan 0.000 0.479 351 Y N -0.448 119.978 120.300 0.210 0.000 2.335 351 Y HA 0.547 5.095 4.550 -0.003 0.000 0.338 351 Y C 0.839 176.759 175.900 0.033 0.000 0.977 351 Y CA -0.889 57.272 58.100 0.102 0.000 1.114 351 Y CB 0.878 39.412 38.460 0.123 0.000 1.182 351 Y HN 0.271 nan 8.280 nan 0.000 0.463 352 G N 1.090 109.962 108.800 0.119 0.000 2.750 352 G HA2 0.315 4.273 3.960 -0.004 0.000 0.228 352 G HA3 0.315 4.273 3.960 -0.004 0.000 0.228 352 G C 0.270 175.147 174.900 -0.040 0.000 1.367 352 G CA -0.164 44.953 45.100 0.027 0.000 0.871 352 G HN 1.829 nan 8.290 nan 0.000 0.560 353 G N -1.930 106.845 108.800 -0.042 0.000 2.498 353 G HA2 0.487 4.444 3.960 -0.004 0.000 0.245 353 G HA3 0.487 4.444 3.960 -0.004 0.000 0.245 353 G C 1.297 176.139 174.900 -0.095 0.000 1.204 353 G CA 1.276 46.345 45.100 -0.051 0.000 0.933 353 G HN 2.783 nan 8.290 nan 0.000 0.574 354 G N -2.580 106.172 108.800 -0.081 0.000 3.187 354 G HA2 0.736 4.694 3.960 -0.004 0.000 0.175 354 G HA3 0.736 4.694 3.960 -0.004 0.000 0.175 354 G C 1.326 176.216 174.900 -0.016 0.000 1.112 354 G CA 1.473 46.528 45.100 -0.075 0.000 0.821 354 G HN 1.949 nan 8.290 nan 0.000 0.636 355 A N -0.569 122.280 122.820 0.049 0.000 1.972 355 A HA 0.130 4.448 4.320 -0.004 0.000 0.219 355 A C 1.235 178.883 177.584 0.107 0.000 1.169 355 A CA 1.649 53.760 52.037 0.124 0.000 0.635 355 A CB -0.578 18.471 19.000 0.082 0.000 0.810 355 A HN 0.548 nan 8.150 nan 0.000 0.446 356 E N -0.594 119.631 120.200 0.041 0.000 2.366 356 E HA 0.337 4.684 4.350 -0.004 0.000 0.266 356 E C 1.001 177.612 176.600 0.017 0.000 1.015 356 E CA 0.486 56.888 56.400 0.002 0.000 0.906 356 E CB -0.063 29.626 29.700 -0.018 0.000 0.979 356 E HN 0.723 nan 8.360 nan 0.000 0.443 357 G N 3.441 112.209 108.800 -0.053 0.000 2.153 357 G HA2 -0.330 3.628 3.960 -0.004 0.000 0.252 357 G HA3 -0.330 3.628 3.960 -0.004 0.000 0.252 357 G C -0.037 175.049 174.900 0.311 0.000 0.994 357 G CA 0.692 45.792 45.100 0.000 0.000 0.698 357 G HN 0.663 nan 8.290 nan 0.000 0.521 358 Y N -0.300 120.062 120.300 0.103 0.000 3.116 358 Y HA 0.226 4.774 4.550 -0.004 0.000 0.220 358 Y C 2.426 178.479 175.900 0.254 0.000 0.965 358 Y CA 2.035 60.213 58.100 0.130 0.000 1.476 358 Y CB 0.125 38.558 38.460 -0.045 0.000 1.493 358 Y HN 0.439 nan 8.280 nan 0.000 0.423 359 T N -1.950 112.700 114.554 0.159 0.000 3.044 359 T HA 0.143 4.491 4.350 -0.004 0.000 0.260 359 T C 0.359 175.114 174.700 0.092 0.000 1.019 359 T CA 0.450 62.601 62.100 0.085 0.000 0.921 359 T CB -0.055 68.850 68.868 0.063 0.000 1.053 359 T HN 0.414 nan 8.240 nan 0.000 0.533 360 D N -0.108 120.334 120.400 0.070 0.000 2.402 360 D HA 0.042 4.680 4.640 -0.004 0.000 0.216 360 D C -0.542 175.740 176.300 -0.031 0.000 1.128 360 D CA -0.655 53.344 54.000 -0.002 0.000 0.833 360 D CB -0.671 40.097 40.800 -0.053 0.000 0.971 360 D HN 0.394 nan 8.370 nan 0.000 0.503 361 Y N 2.328 122.653 120.300 0.043 0.000 2.436 361 Y HA 0.300 4.847 4.550 -0.004 0.000 0.343 361 Y C -1.700 174.209 175.900 0.015 0.000 1.008 361 Y CA -1.958 56.163 58.100 0.034 0.000 1.241 361 Y CB 0.658 39.145 38.460 0.045 0.000 1.153 361 Y HN -0.049 nan 8.280 nan 0.000 0.521 362 P HA 0.133 nan 4.420 nan 0.000 0.274 362 P C -0.516 176.820 177.300 0.061 0.000 1.231 362 P CA -0.334 62.813 63.100 0.078 0.000 0.790 362 P CB 1.303 33.034 31.700 0.051 0.000 0.951 363 S N 1.029 116.750 115.700 0.036 0.000 2.617 363 S HA 0.282 4.750 4.470 -0.004 0.000 0.269 363 S C 0.897 175.501 174.600 0.007 0.000 1.292 363 S CA -0.616 57.593 58.200 0.015 0.000 1.010 363 S CB 0.097 63.303 63.200 0.009 0.000 0.944 363 S HN 0.295 nan 8.310 nan 0.000 0.536 364 L N 0.000 121.220 121.223 -0.005 0.000 2.949 364 L HA 0.000 4.338 4.340 -0.004 0.000 0.249 364 L CA 0.000 54.834 54.840 -0.009 0.000 0.813 364 L CB 0.000 42.047 42.059 -0.021 0.000 0.961 364 L HN 0.000 nan 8.230 nan 0.000 0.502