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 3bjg_1_A DATA FIRST_RESID 5 DATA SEQUENCE QYPIINFTTA GATVQSYTNF IRAVRGRLTT GADVRHEIPV LPNRVGLPIN DATA SEQUENCE QRFILVELSN HAELSVTLAL DMTNAAVVGY RAGNSAYFFH PDNQEDAEAI DATA SEQUENCE THLFTDVQNR YTFAFGGNYD RLEQLAGNLR ENIELGNGPL EEAISALYYY DATA SEQUENCE STGGTQLPTL ARSFIICIQM ISEAARFQYI EGEMRTRIRY NRRSAPDPSV DATA SEQUENCE ITLENSWGRL STAIQESNQG AFASPIQLQR RNGSKFSVYD VSILIPIIAL DATA SEQUENCE MVYRCAPPPS S 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 5 Q HA 0.000 nan 4.340 nan 0.000 0.214 5 Q C 0.000 175.914 176.000 -0.143 0.000 1.003 5 Q CA 0.000 55.705 55.803 -0.163 0.000 1.022 5 Q CB 0.000 28.713 28.738 -0.042 0.000 1.108 6 Y N 2.304 122.637 120.300 0.055 0.000 2.578 6 Y HA 0.230 4.781 4.550 0.001 0.000 0.339 6 Y C -1.378 174.567 175.900 0.075 0.000 1.231 6 Y CA -0.839 57.302 58.100 0.068 0.000 1.461 6 Y CB 0.165 38.674 38.460 0.081 0.000 1.323 6 Y HN 0.313 nan 8.280 nan 0.000 0.590 7 P HA 0.105 nan 4.420 nan 0.000 0.269 7 P C -0.754 176.657 177.300 0.185 0.000 1.215 7 P CA 0.250 63.453 63.100 0.172 0.000 0.780 7 P CB 0.606 32.389 31.700 0.138 0.000 0.898 8 I N 2.393 123.060 120.570 0.161 0.000 2.465 8 I HA 0.412 4.582 4.170 0.001 0.000 0.291 8 I C -0.215 176.003 176.117 0.169 0.000 1.014 8 I CA -0.880 60.526 61.300 0.176 0.000 1.093 8 I CB 1.548 39.648 38.000 0.167 0.000 1.267 8 I HN 0.104 nan 8.210 nan 0.000 0.431 9 I N 5.114 125.808 120.570 0.207 0.000 2.474 9 I HA 0.334 4.505 4.170 0.001 0.000 0.294 9 I C -0.496 175.785 176.117 0.273 0.000 1.005 9 I CA -0.254 61.192 61.300 0.244 0.000 1.113 9 I CB 1.636 39.811 38.000 0.293 0.000 1.289 9 I HN 0.486 nan 8.210 nan 0.000 0.436 10 N N 5.306 124.143 118.700 0.228 0.000 2.400 10 N HA 0.663 5.404 4.740 0.001 0.000 0.288 10 N C -1.411 174.174 175.510 0.125 0.000 1.024 10 N CA -0.505 52.633 53.050 0.147 0.000 0.894 10 N CB 1.797 40.339 38.487 0.090 0.000 1.173 10 N HN 0.436 nan 8.380 nan 0.000 0.487 11 F N 1.022 120.810 119.950 -0.270 0.000 2.569 11 F HA 0.488 5.015 4.527 0.001 0.000 0.312 11 F C -0.715 174.913 175.800 -0.288 0.000 1.109 11 F CA -0.597 57.112 58.000 -0.486 0.000 0.919 11 F CB 2.003 40.102 39.000 -1.502 0.000 1.211 11 F HN 0.257 nan 8.300 nan 0.000 0.446 12 T N 2.692 116.667 114.554 -0.965 0.000 2.797 12 T HA 0.330 4.680 4.350 0.001 0.000 0.279 12 T C 0.922 174.915 174.700 -1.179 0.000 0.991 12 T CA 0.207 61.837 62.100 -0.783 0.000 0.979 12 T CB 1.123 69.760 68.868 -0.385 0.000 0.943 12 T HN 0.807 nan 8.240 nan 0.000 0.444 13 T N 2.187 116.348 114.554 -0.656 0.000 3.023 13 T HA 0.266 4.616 4.350 0.001 0.000 0.266 13 T C 1.059 175.625 174.700 -0.223 0.000 1.093 13 T CA 0.288 62.173 62.100 -0.359 0.000 1.129 13 T CB -0.177 68.641 68.868 -0.083 0.000 0.899 13 T HN 0.755 nan 8.240 nan 0.000 0.491 14 A N 1.187 123.888 122.820 -0.199 0.000 2.491 14 A HA 0.541 4.862 4.320 0.001 0.000 0.261 14 A C 1.656 179.165 177.584 -0.124 0.000 1.101 14 A CA 0.052 52.034 52.037 -0.092 0.000 0.772 14 A CB -1.098 17.899 19.000 -0.005 0.000 1.043 14 A HN 1.291 nan 8.150 nan 0.000 0.501 15 G N 1.416 110.153 108.800 -0.105 0.000 2.233 15 G HA2 0.085 4.045 3.960 0.001 0.000 0.270 15 G HA3 0.085 4.045 3.960 0.001 0.000 0.270 15 G C 0.647 175.504 174.900 -0.072 0.000 1.011 15 G CA 0.651 45.701 45.100 -0.084 0.000 0.762 15 G HN 2.193 nan 8.290 nan 0.000 0.511 16 A N -0.133 122.635 122.820 -0.087 0.000 2.531 16 A HA 0.613 4.933 4.320 0.001 0.000 0.236 16 A C 1.016 178.631 177.584 0.052 0.000 1.062 16 A CA 1.492 53.525 52.037 -0.007 0.000 0.760 16 A CB 0.224 19.267 19.000 0.072 0.000 0.995 16 A HN 1.882 nan 8.150 nan 0.000 0.501 17 T N -1.333 113.290 114.554 0.115 0.000 2.888 17 T HA 0.471 4.821 4.350 0.001 0.000 0.288 17 T C 0.967 175.757 174.700 0.151 0.000 1.063 17 T CA -0.107 62.043 62.100 0.084 0.000 1.010 17 T CB 0.866 69.766 68.868 0.053 0.000 1.214 17 T HN 0.428 nan 8.240 nan 0.000 0.533 18 V N 0.916 120.877 119.914 0.079 0.000 2.324 18 V HA -0.194 3.927 4.120 0.001 0.000 0.250 18 V C 2.952 179.142 176.094 0.161 0.000 1.060 18 V CA 2.483 64.847 62.300 0.108 0.000 1.042 18 V CB -0.948 30.883 31.823 0.014 0.000 0.650 18 V HN 0.963 nan 8.190 nan 0.000 0.450 19 Q N 0.733 120.602 119.800 0.114 0.000 2.046 19 Q HA -0.153 4.188 4.340 0.001 0.000 0.200 19 Q C 2.437 178.530 176.000 0.155 0.000 0.975 19 Q CA 2.309 58.175 55.803 0.105 0.000 0.836 19 Q CB -0.491 28.289 28.738 0.070 0.000 0.896 19 Q HN 0.779 nan 8.270 nan 0.000 0.428 20 S N -1.020 114.802 115.700 0.204 0.000 2.402 20 S HA -0.159 4.311 4.470 0.001 0.000 0.229 20 S C 1.965 176.828 174.600 0.438 0.000 1.021 20 S CA 0.924 59.289 58.200 0.276 0.000 0.974 20 S CB -0.734 62.608 63.200 0.237 0.000 0.800 20 S HN 0.556 nan 8.310 nan 0.000 0.484 21 Y N 2.827 123.318 120.300 0.319 0.000 2.220 21 Y HA -0.007 4.544 4.550 0.001 0.000 0.291 21 Y C 2.491 178.443 175.900 0.087 0.000 1.129 21 Y CA 1.811 60.024 58.100 0.188 0.000 1.161 21 Y CB -0.987 37.546 38.460 0.123 0.000 0.997 21 Y HN 0.266 nan 8.280 nan 0.000 0.522 22 T N 1.173 115.728 114.554 0.002 0.000 2.684 22 T HA -0.208 4.143 4.350 0.001 0.000 0.267 22 T C 1.585 176.225 174.700 -0.100 0.000 1.036 22 T CA 1.716 63.757 62.100 -0.099 0.000 1.148 22 T CB -0.402 68.478 68.868 0.020 0.000 0.863 22 T HN 0.366 nan 8.240 nan 0.000 0.436 23 N N 0.981 119.692 118.700 0.020 0.000 2.094 23 N HA -0.085 4.656 4.740 0.001 0.000 0.191 23 N C 1.498 177.040 175.510 0.053 0.000 1.023 23 N CA 0.983 54.063 53.050 0.049 0.000 0.857 23 N CB -0.673 37.881 38.487 0.111 0.000 1.013 23 N HN 0.412 nan 8.380 nan 0.000 0.426 24 F N 1.841 121.723 119.950 -0.113 0.000 2.075 24 F HA -0.060 4.468 4.527 0.001 0.000 0.297 24 F C 1.981 177.622 175.800 -0.265 0.000 1.113 24 F CA 1.038 58.943 58.000 -0.159 0.000 1.218 24 F CB -0.406 38.423 39.000 -0.285 0.000 0.984 24 F HN -0.132 nan 8.300 nan 0.000 0.472 25 I N 1.003 121.108 120.570 -0.776 0.000 2.226 25 I HA -0.249 3.921 4.170 0.001 0.000 0.245 25 I C 2.493 178.350 176.117 -0.434 0.000 1.100 25 I CA 1.396 62.212 61.300 -0.807 0.000 1.374 25 I CB -1.356 36.177 38.000 -0.778 0.000 1.057 25 I HN 0.248 nan 8.210 nan 0.000 0.413 26 R N 0.753 121.088 120.500 -0.274 0.000 2.096 26 R HA -0.105 4.236 4.340 0.001 0.000 0.235 26 R C 2.396 178.622 176.300 -0.122 0.000 1.127 26 R CA 1.480 57.488 56.100 -0.153 0.000 0.968 26 R CB -0.403 29.845 30.300 -0.088 0.000 0.861 26 R HN 0.357 nan 8.270 nan 0.000 0.440 27 A N 0.847 123.602 122.820 -0.109 0.000 1.902 27 A HA -0.117 4.204 4.320 0.001 0.000 0.217 27 A C 2.388 179.921 177.584 -0.085 0.000 1.181 27 A CA 1.432 53.439 52.037 -0.049 0.000 0.623 27 A CB -0.555 18.467 19.000 0.037 0.000 0.818 27 A HN 0.106 nan 8.150 nan 0.000 0.443 28 V N 0.083 119.874 119.914 -0.206 0.000 2.295 28 V HA -0.272 3.849 4.120 0.001 0.000 0.246 28 V C 2.661 178.674 176.094 -0.136 0.000 1.049 28 V CA 2.353 64.535 62.300 -0.196 0.000 1.024 28 V CB -0.842 30.744 31.823 -0.395 0.000 0.648 28 V HN 0.669 nan 8.190 nan 0.000 0.447 29 R N 0.273 120.673 120.500 -0.166 0.000 2.081 29 R HA -0.138 4.203 4.340 0.001 0.000 0.235 29 R C 2.379 178.642 176.300 -0.063 0.000 1.131 29 R CA 1.767 57.800 56.100 -0.112 0.000 0.960 29 R CB -0.806 29.420 30.300 -0.123 0.000 0.856 29 R HN 0.543 nan 8.270 nan 0.000 0.436 30 G N 1.102 109.868 108.800 -0.056 0.000 2.440 30 G HA2 -0.265 3.695 3.960 0.001 0.000 0.218 30 G HA3 -0.265 3.695 3.960 0.001 0.000 0.218 30 G C 1.318 176.211 174.900 -0.011 0.000 1.154 30 G CA 0.499 45.583 45.100 -0.026 0.000 0.767 30 G HN 0.255 nan 8.290 nan 0.000 0.552 31 R N 0.146 120.640 120.500 -0.009 0.000 2.148 31 R HA 0.136 4.477 4.340 0.001 0.000 0.223 31 R C 2.401 178.705 176.300 0.006 0.000 1.088 31 R CA 0.325 56.432 56.100 0.011 0.000 0.985 31 R CB -0.795 29.524 30.300 0.032 0.000 0.880 31 R HN 0.408 nan 8.270 nan 0.000 0.451 32 L N 0.664 121.881 121.223 -0.009 0.000 2.554 32 L HA 0.037 4.377 4.340 0.001 0.000 0.226 32 L C 0.307 177.178 176.870 0.003 0.000 1.137 32 L CA 0.567 55.405 54.840 -0.004 0.000 0.863 32 L CB -0.030 42.021 42.059 -0.014 0.000 0.985 32 L HN -0.085 nan 8.230 nan 0.000 0.451 33 T N -0.460 114.094 114.554 0.000 0.000 2.832 33 T HA 0.100 4.450 4.350 0.001 0.000 0.313 33 T C 1.397 176.100 174.700 0.006 0.000 1.035 33 T CA -0.051 62.052 62.100 0.005 0.000 0.950 33 T CB 1.067 69.935 68.868 0.000 0.000 0.984 33 T HN 0.295 nan 8.240 nan 0.000 0.486 34 T N 0.283 114.841 114.554 0.007 0.000 2.915 34 T HA 0.108 4.459 4.350 0.001 0.000 0.269 34 T C 2.071 176.773 174.700 0.005 0.000 1.071 34 T CA 0.841 62.944 62.100 0.003 0.000 1.132 34 T CB -0.349 68.518 68.868 -0.002 0.000 0.878 34 T HN 0.889 nan 8.240 nan 0.000 0.479 35 G N 0.815 109.620 108.800 0.008 0.000 2.184 35 G HA2 -0.213 3.748 3.960 0.001 0.000 0.264 35 G HA3 -0.213 3.748 3.960 0.001 0.000 0.264 35 G C 1.088 175.992 174.900 0.006 0.000 0.975 35 G CA 0.358 45.462 45.100 0.007 0.000 0.642 35 G HN 1.152 nan 8.290 nan 0.000 0.536 36 A N -0.853 121.972 122.820 0.008 0.000 2.016 36 A HA 0.430 4.751 4.320 0.001 0.000 0.217 36 A C 1.024 178.619 177.584 0.018 0.000 1.162 36 A CA 1.820 53.862 52.037 0.008 0.000 0.662 36 A CB 0.176 19.178 19.000 0.003 0.000 0.812 36 A HN 0.617 nan 8.150 nan 0.000 0.450 37 D N -0.766 119.649 120.400 0.025 0.000 2.478 37 D HA 0.452 5.093 4.640 0.001 0.000 0.240 37 D C -1.775 174.540 176.300 0.025 0.000 1.364 37 D CA -0.108 53.914 54.000 0.037 0.000 0.987 37 D CB 1.507 42.355 40.800 0.080 0.000 1.328 37 D HN -0.095 nan 8.370 nan 0.000 0.584 38 V N 4.760 124.679 119.914 0.008 0.000 2.623 38 V HA 0.581 4.702 4.120 0.001 0.000 0.304 38 V C -0.324 175.760 176.094 -0.018 0.000 1.054 38 V CA -0.790 61.512 62.300 0.004 0.000 0.882 38 V CB 2.061 33.885 31.823 0.002 0.000 1.002 38 V HN 0.380 nan 8.190 nan 0.000 0.424 39 R N 3.960 124.457 120.500 -0.004 0.000 2.476 39 R HA 0.507 4.848 4.340 0.001 0.000 0.305 39 R C -0.371 175.967 176.300 0.064 0.000 0.965 39 R CA -0.786 55.294 56.100 -0.033 0.000 0.867 39 R CB 1.059 31.376 30.300 0.028 0.000 1.176 39 R HN 0.927 nan 8.270 nan 0.000 0.447 40 H N 2.333 121.413 119.070 0.017 0.000 2.713 40 H HA -0.186 4.371 4.556 0.001 0.000 0.311 40 H C -0.164 175.181 175.328 0.028 0.000 1.175 40 H CA 1.209 57.273 56.048 0.027 0.000 1.143 40 H CB -1.040 28.746 29.762 0.041 0.000 1.434 40 H HN 0.974 nan 8.280 nan 0.000 0.418 41 E N -2.403 117.837 120.200 0.067 0.000 4.028 41 E HA -0.215 4.136 4.350 0.001 0.000 0.343 41 E C -0.051 176.583 176.600 0.057 0.000 0.700 41 E CA 1.133 57.566 56.400 0.056 0.000 1.288 41 E CB -0.762 28.977 29.700 0.066 0.000 1.677 41 E HN 0.544 nan 8.360 nan 0.000 0.424 42 I N 1.416 122.027 120.570 0.069 0.000 2.355 42 I HA 0.309 4.479 4.170 0.001 0.000 0.288 42 I C -2.363 173.779 176.117 0.042 0.000 0.999 42 I CA -2.336 59.000 61.300 0.060 0.000 1.163 42 I CB 1.136 39.181 38.000 0.075 0.000 1.316 42 I HN -0.250 nan 8.210 nan 0.000 0.454 43 P HA 0.078 nan 4.420 nan 0.000 0.269 43 P C -0.703 176.619 177.300 0.037 0.000 1.209 43 P CA -0.109 63.009 63.100 0.030 0.000 0.776 43 P CB 0.714 32.429 31.700 0.026 0.000 0.876 44 V N 3.670 123.609 119.914 0.041 0.000 2.581 44 V HA 0.286 4.407 4.120 0.001 0.000 0.303 44 V C 0.564 176.705 176.094 0.079 0.000 1.041 44 V CA -0.809 61.522 62.300 0.052 0.000 0.907 44 V CB 1.329 33.183 31.823 0.052 0.000 0.994 44 V HN 0.380 nan 8.190 nan 0.000 0.442 45 L N 5.842 127.123 121.223 0.097 0.000 2.464 45 L HA 0.304 4.645 4.340 0.001 0.000 0.264 45 L C -1.899 175.019 176.870 0.080 0.000 1.199 45 L CA -1.449 53.444 54.840 0.090 0.000 0.818 45 L CB 0.573 42.708 42.059 0.126 0.000 1.102 45 L HN 0.437 nan 8.230 nan 0.000 0.473 46 P HA -0.037 nan 4.420 nan 0.000 0.268 46 P C -0.858 176.366 177.300 -0.126 0.000 1.205 46 P CA -0.310 62.756 63.100 -0.056 0.000 0.771 46 P CB 0.415 32.067 31.700 -0.080 0.000 0.858 47 N N 2.479 120.968 118.700 -0.352 0.000 2.447 47 N HA -0.076 4.665 4.740 0.001 0.000 0.263 47 N C 1.656 176.989 175.510 -0.295 0.000 1.226 47 N CA 0.055 52.760 53.050 -0.575 0.000 0.906 47 N CB 0.383 38.168 38.487 -1.169 0.000 1.060 47 N HN 0.330 nan 8.380 nan 0.000 0.468 48 R N 1.843 122.226 120.500 -0.194 0.000 2.139 48 R HA -0.070 4.270 4.340 0.001 0.000 0.243 48 R C 0.275 176.483 176.300 -0.153 0.000 1.145 48 R CA 0.839 56.851 56.100 -0.147 0.000 0.976 48 R CB -0.621 29.624 30.300 -0.091 0.000 0.866 48 R HN 0.230 nan 8.270 nan 0.000 0.449 49 V N 2.120 121.928 119.914 -0.175 0.000 2.446 49 V HA 0.264 4.385 4.120 0.001 0.000 0.276 49 V C 1.340 177.348 176.094 -0.144 0.000 1.030 49 V CA 1.022 63.238 62.300 -0.140 0.000 1.033 49 V CB 0.601 32.347 31.823 -0.129 0.000 0.993 49 V HN 0.777 nan 8.190 nan 0.000 0.477 50 G N 4.402 113.135 108.800 -0.112 0.000 2.179 50 G HA2 -0.240 3.721 3.960 0.001 0.000 0.260 50 G HA3 -0.240 3.721 3.960 0.001 0.000 0.260 50 G C -0.064 174.769 174.900 -0.112 0.000 0.977 50 G CA 0.207 45.246 45.100 -0.102 0.000 0.641 50 G HN 0.770 nan 8.290 nan 0.000 0.533 51 L N 2.394 123.537 121.223 -0.132 0.000 2.369 51 L HA 0.596 4.937 4.340 0.001 0.000 0.279 51 L C -1.590 175.200 176.870 -0.133 0.000 1.108 51 L CA -2.062 52.695 54.840 -0.139 0.000 0.852 51 L CB 0.198 42.157 42.059 -0.167 0.000 1.169 51 L HN -0.042 nan 8.230 nan 0.000 0.452 52 P HA 0.022 nan 4.420 nan 0.000 0.265 52 P C 0.893 178.119 177.300 -0.124 0.000 1.193 52 P CA -0.189 62.848 63.100 -0.104 0.000 0.765 52 P CB 0.595 32.250 31.700 -0.076 0.000 0.823 53 I N 3.365 123.842 120.570 -0.155 0.000 2.315 53 I HA -0.314 3.857 4.170 0.001 0.000 0.251 53 I C 1.523 177.639 176.117 -0.001 0.000 1.125 53 I CA 1.754 62.945 61.300 -0.183 0.000 1.392 53 I CB -0.643 37.104 38.000 -0.422 0.000 1.065 53 I HN 0.300 nan 8.210 nan 0.000 0.424 54 N N 0.625 119.312 118.700 -0.021 0.000 2.137 54 N HA -0.205 4.536 4.740 0.001 0.000 0.190 54 N C 1.241 176.833 175.510 0.137 0.000 1.017 54 N CA 1.381 54.444 53.050 0.022 0.000 0.859 54 N CB -0.208 38.255 38.487 -0.039 0.000 1.002 54 N HN 0.609 nan 8.380 nan 0.000 0.428 55 Q N -0.993 118.840 119.800 0.055 0.000 2.188 55 Q HA 0.213 4.553 4.340 0.001 0.000 0.212 55 Q C 0.970 176.932 176.000 -0.063 0.000 0.846 55 Q CA -0.192 55.626 55.803 0.025 0.000 0.989 55 Q CB 0.896 29.617 28.738 -0.028 0.000 1.114 55 Q HN 0.038 nan 8.270 nan 0.000 0.488 56 R N -0.135 120.287 120.500 -0.130 0.000 2.156 56 R HA 0.159 4.500 4.340 0.001 0.000 0.207 56 R C -0.531 175.225 176.300 -0.907 0.000 1.040 56 R CA 0.907 56.662 56.100 -0.575 0.000 1.013 56 R CB 0.542 30.343 30.300 -0.833 0.000 0.931 56 R HN -0.033 nan 8.270 nan 0.000 0.465 57 F N -0.176 119.484 119.950 -0.483 0.000 2.603 57 F HA 0.467 4.995 4.527 0.001 0.000 0.317 57 F C 0.012 175.586 175.800 -0.377 0.000 1.066 57 F CA -1.520 56.113 58.000 -0.612 0.000 0.941 57 F CB 1.592 39.958 39.000 -1.056 0.000 1.291 57 F HN -0.147 nan 8.300 nan 0.000 0.472 58 I N 0.013 120.610 120.570 0.046 0.000 2.892 58 I HA 0.754 4.924 4.170 0.001 0.000 0.306 58 I C -1.761 174.432 176.117 0.127 0.000 1.078 58 I CA -1.017 60.346 61.300 0.105 0.000 1.032 58 I CB 2.494 40.553 38.000 0.098 0.000 1.229 58 I HN 0.377 nan 8.210 nan 0.000 0.435 59 L N 4.422 125.753 121.223 0.180 0.000 2.341 59 L HA 0.635 4.976 4.340 0.001 0.000 0.278 59 L C -0.881 176.139 176.870 0.251 0.000 1.005 59 L CA -1.064 53.916 54.840 0.233 0.000 0.818 59 L CB 2.109 44.332 42.059 0.274 0.000 1.259 59 L HN 0.399 nan 8.230 nan 0.000 0.418 60 V N 2.441 122.526 119.914 0.285 0.000 2.326 60 V HA 0.218 4.339 4.120 0.001 0.000 0.281 60 V C -0.085 176.175 176.094 0.277 0.000 1.015 60 V CA -0.512 61.979 62.300 0.318 0.000 0.823 60 V CB 1.628 33.673 31.823 0.370 0.000 1.009 60 V HN 0.727 nan 8.190 nan 0.000 0.436 61 E N 5.212 125.548 120.200 0.228 0.000 2.194 61 E HA 0.495 4.846 4.350 0.001 0.000 0.284 61 E C -1.171 175.493 176.600 0.105 0.000 1.035 61 E CA -0.400 56.097 56.400 0.162 0.000 0.836 61 E CB 0.862 30.643 29.700 0.135 0.000 1.070 61 E HN 0.591 nan 8.360 nan 0.000 0.401 62 L N 3.323 124.597 121.223 0.085 0.000 2.322 62 L HA 0.433 4.774 4.340 0.001 0.000 0.281 62 L C -0.139 176.720 176.870 -0.019 0.000 1.014 62 L CA -0.621 54.240 54.840 0.034 0.000 0.815 62 L CB 1.916 44.020 42.059 0.074 0.000 1.247 62 L HN 0.458 nan 8.230 nan 0.000 0.421 63 S N 1.922 117.568 115.700 -0.090 0.000 2.600 63 S HA 0.683 5.154 4.470 0.001 0.000 0.300 63 S C -0.847 173.667 174.600 -0.143 0.000 1.087 63 S CA -0.738 57.393 58.200 -0.116 0.000 0.965 63 S CB 2.039 65.162 63.200 -0.128 0.000 1.089 63 S HN 0.815 nan 8.310 nan 0.000 0.496 64 N N -0.301 118.323 118.700 -0.126 0.000 3.102 64 N HA 0.273 5.014 4.740 0.001 0.000 0.299 64 N C 0.084 175.557 175.510 -0.062 0.000 1.482 64 N CA -0.620 52.374 53.050 -0.094 0.000 0.785 64 N CB -0.096 38.354 38.487 -0.062 0.000 1.680 64 N HN 0.608 nan 8.380 nan 0.000 0.594 65 H N -0.432 118.575 119.070 -0.105 0.000 2.457 65 H HA 0.291 4.847 4.556 0.001 0.000 0.294 65 H C 1.366 176.650 175.328 -0.074 0.000 1.064 65 H CA 1.978 57.974 56.048 -0.086 0.000 1.330 65 H CB -0.270 29.452 29.762 -0.067 0.000 1.395 65 H HN 0.676 nan 8.280 nan 0.000 0.541 66 A N 0.418 123.128 122.820 -0.183 0.000 2.239 66 A HA -0.015 4.305 4.320 0.001 0.000 0.209 66 A C 0.616 178.067 177.584 -0.221 0.000 1.171 66 A CA 0.893 52.805 52.037 -0.207 0.000 0.768 66 A CB -0.203 18.747 19.000 -0.084 0.000 0.790 66 A HN 0.595 nan 8.150 nan 0.000 0.478 67 E N -1.974 118.095 120.200 -0.217 0.000 3.070 67 E HA -0.200 4.151 4.350 0.001 0.000 0.285 67 E C -0.442 176.007 176.600 -0.252 0.000 0.972 67 E CA 0.852 57.132 56.400 -0.200 0.000 0.915 67 E CB -2.439 27.155 29.700 -0.178 0.000 1.466 67 E HN 0.678 nan 8.360 nan 0.000 0.432 68 L N 0.249 121.292 121.223 -0.301 0.000 2.343 68 L HA 0.538 4.879 4.340 0.001 0.000 0.275 68 L C 0.629 177.338 176.870 -0.269 0.000 1.056 68 L CA -0.510 54.052 54.840 -0.462 0.000 0.804 68 L CB 1.782 43.451 42.059 -0.650 0.000 1.203 68 L HN 0.004 nan 8.230 nan 0.000 0.440 69 S N 1.642 117.214 115.700 -0.213 0.000 2.538 69 S HA 0.787 5.257 4.470 0.001 0.000 0.288 69 S C -0.932 173.725 174.600 0.096 0.000 1.108 69 S CA -0.611 57.560 58.200 -0.048 0.000 0.971 69 S CB 1.706 64.883 63.200 -0.038 0.000 1.041 69 S HN 0.462 nan 8.310 nan 0.000 0.483 70 V N 1.676 121.654 119.914 0.106 0.000 2.914 70 V HA 0.841 4.961 4.120 0.001 0.000 0.314 70 V C -0.553 175.629 176.094 0.146 0.000 1.084 70 V CA -0.601 61.804 62.300 0.175 0.000 0.963 70 V CB 1.649 33.580 31.823 0.180 0.000 1.025 70 V HN 0.763 nan 8.190 nan 0.000 0.432 71 T N 5.188 119.822 114.554 0.133 0.000 2.809 71 T HA 0.602 4.952 4.350 0.001 0.000 0.296 71 T C -0.245 174.638 174.700 0.305 0.000 1.015 71 T CA -0.265 61.943 62.100 0.179 0.000 0.954 71 T CB 0.700 69.667 68.868 0.165 0.000 0.950 71 T HN 0.648 nan 8.240 nan 0.000 0.450 72 L N 2.580 124.010 121.223 0.345 0.000 2.371 72 L HA 0.677 5.018 4.340 0.001 0.000 0.272 72 L C 0.603 177.720 176.870 0.411 0.000 1.124 72 L CA -0.919 54.151 54.840 0.382 0.000 0.816 72 L CB 0.702 42.943 42.059 0.304 0.000 1.129 72 L HN 0.608 nan 8.230 nan 0.000 0.448 73 A N 4.178 127.228 122.820 0.383 0.000 2.288 73 A HA 0.715 5.036 4.320 0.001 0.000 0.320 73 A C -0.777 176.915 177.584 0.180 0.000 1.217 73 A CA -0.465 51.679 52.037 0.177 0.000 0.840 73 A CB 0.755 19.694 19.000 -0.101 0.000 1.179 73 A HN 0.475 nan 8.150 nan 0.000 0.504 74 L N 1.856 123.190 121.223 0.185 0.000 2.325 74 L HA 0.402 4.743 4.340 0.001 0.000 0.278 74 L C 0.165 177.204 176.870 0.282 0.000 1.023 74 L CA -0.274 54.686 54.840 0.199 0.000 0.811 74 L CB 1.573 43.712 42.059 0.134 0.000 1.249 74 L HN 0.682 nan 8.230 nan 0.000 0.431 75 D N 2.585 123.137 120.400 0.254 0.000 2.317 75 D HA 0.066 4.707 4.640 0.001 0.000 0.252 75 D C 1.072 177.380 176.300 0.014 0.000 1.174 75 D CA -0.270 53.826 54.000 0.160 0.000 0.866 75 D CB 1.059 41.954 40.800 0.158 0.000 1.127 75 D HN 0.358 nan 8.370 nan 0.000 0.467 76 M N 2.359 121.895 119.600 -0.107 0.000 2.255 76 M HA -0.167 4.314 4.480 0.001 0.000 0.259 76 M C 1.914 178.196 176.300 -0.030 0.000 1.071 76 M CA 1.371 56.625 55.300 -0.076 0.000 1.074 76 M CB -1.270 31.250 32.600 -0.133 0.000 1.384 76 M HN 0.523 nan 8.290 nan 0.000 0.415 77 T N -1.991 112.539 114.554 -0.040 0.000 3.067 77 T HA -0.005 4.346 4.350 0.001 0.000 0.261 77 T C 0.929 175.700 174.700 0.119 0.000 1.110 77 T CA 1.217 63.322 62.100 0.009 0.000 1.113 77 T CB -0.245 68.604 68.868 -0.031 0.000 0.917 77 T HN 0.477 nan 8.240 nan 0.000 0.499 78 N N 0.019 118.815 118.700 0.159 0.000 2.039 78 N HA 0.415 5.156 4.740 0.001 0.000 0.228 78 N C 0.889 176.492 175.510 0.154 0.000 1.369 78 N CA 0.224 53.470 53.050 0.327 0.000 0.806 78 N CB 0.007 38.681 38.487 0.311 0.000 1.190 78 N HN 0.441 nan 8.380 nan 0.000 0.506 79 A N -0.830 122.031 122.820 0.069 0.000 2.910 79 A HA -0.085 4.235 4.320 0.001 0.000 0.267 79 A C 0.886 178.463 177.584 -0.012 0.000 1.310 79 A CA 0.975 53.004 52.037 -0.013 0.000 0.934 79 A CB -2.228 16.703 19.000 -0.115 0.000 1.057 79 A HN 1.209 nan 8.150 nan 0.000 0.742 80 A N -0.407 122.434 122.820 0.036 0.000 2.407 80 A HA 0.544 4.865 4.320 0.001 0.000 0.248 80 A C 0.526 178.186 177.584 0.125 0.000 1.082 80 A CA 0.427 52.492 52.037 0.046 0.000 0.785 80 A CB 0.363 19.394 19.000 0.052 0.000 1.020 80 A HN 1.358 nan 8.150 nan 0.000 0.489 81 V N 3.358 123.360 119.914 0.147 0.000 2.479 81 V HA 0.138 4.259 4.120 0.001 0.000 0.281 81 V C 1.354 177.670 176.094 0.369 0.000 1.031 81 V CA 0.726 63.180 62.300 0.257 0.000 1.038 81 V CB 0.908 32.912 31.823 0.302 0.000 0.981 81 V HN 0.987 nan 8.190 nan 0.000 0.478 82 V N 2.189 122.302 119.914 0.330 0.000 3.660 82 V HA 0.781 4.902 4.120 0.001 0.000 0.276 82 V C 0.719 176.988 176.094 0.292 0.000 1.317 82 V CA 0.859 63.390 62.300 0.384 0.000 1.097 82 V CB -0.240 31.755 31.823 0.287 0.000 0.863 82 V HN 1.155 nan 8.190 nan 0.000 0.438 83 G N -0.109 108.775 108.800 0.141 0.000 2.356 83 G HA2 0.426 4.386 3.960 0.001 0.000 0.288 83 G HA3 0.426 4.386 3.960 0.001 0.000 0.288 83 G C -1.454 173.574 174.900 0.214 0.000 1.302 83 G CA -0.093 44.976 45.100 -0.051 0.000 0.887 83 G HN 1.490 nan 8.290 nan 0.000 0.521 84 Y N -1.473 118.758 120.300 -0.114 0.000 2.641 84 Y HA 0.858 5.408 4.550 0.001 0.000 0.333 84 Y C -0.955 174.702 175.900 -0.405 0.000 1.174 84 Y CA -1.387 56.688 58.100 -0.043 0.000 1.057 84 Y CB 1.340 39.857 38.460 0.094 0.000 1.322 84 Y HN 0.752 nan 8.280 nan 0.000 0.457 85 R N 2.337 122.395 120.500 -0.736 0.000 2.514 85 R HA 0.895 5.236 4.340 0.001 0.000 0.301 85 R C -1.619 174.542 176.300 -0.231 0.000 0.962 85 R CA -0.734 54.846 56.100 -0.866 0.000 0.882 85 R CB 1.577 31.006 30.300 -1.452 0.000 1.143 85 R HN 1.095 nan 8.270 nan 0.000 0.452 86 A N 3.092 125.817 122.820 -0.158 0.000 2.357 86 A HA 0.588 4.908 4.320 0.001 0.000 0.295 86 A C 0.440 177.990 177.584 -0.058 0.000 1.121 86 A CA 0.064 52.108 52.037 0.012 0.000 0.742 86 A CB 1.193 20.214 19.000 0.034 0.000 1.181 86 A HN 1.044 nan 8.150 nan 0.000 0.454 87 G N 2.510 111.332 108.800 0.037 0.000 2.629 87 G HA2 -0.379 3.582 3.960 0.001 0.000 0.313 87 G HA3 -0.379 3.582 3.960 0.001 0.000 0.313 87 G C 0.738 175.615 174.900 -0.038 0.000 1.217 87 G CA 0.998 46.119 45.100 0.035 0.000 0.994 87 G HN 1.250 nan 8.290 nan 0.000 0.549 88 N N 1.442 120.118 118.700 -0.040 0.000 2.295 88 N HA 0.409 5.149 4.740 0.001 0.000 0.221 88 N C -0.379 175.072 175.510 -0.100 0.000 1.129 88 N CA 0.805 53.822 53.050 -0.055 0.000 0.836 88 N CB 0.111 38.583 38.487 -0.026 0.000 1.040 88 N HN 0.520 nan 8.380 nan 0.000 0.494 89 S N -0.593 115.015 115.700 -0.154 0.000 2.542 89 S HA 0.838 5.309 4.470 0.001 0.000 0.293 89 S C -0.950 173.337 174.600 -0.521 0.000 1.089 89 S CA -0.823 57.207 58.200 -0.284 0.000 0.961 89 S CB 2.022 65.113 63.200 -0.182 0.000 1.062 89 S HN 0.235 nan 8.310 nan 0.000 0.483 90 A N 1.928 124.318 122.820 -0.716 0.000 2.386 90 A HA 0.828 5.149 4.320 0.001 0.000 0.311 90 A C -1.894 174.943 177.584 -1.246 0.000 1.068 90 A CA -0.623 50.876 52.037 -0.897 0.000 0.743 90 A CB 0.779 19.489 19.000 -0.482 0.000 1.258 90 A HN 0.743 nan 8.150 nan 0.000 0.429 91 Y N 0.539 120.230 120.300 -1.017 0.000 2.361 91 Y HA 0.648 5.198 4.550 0.001 0.000 0.337 91 Y C -0.851 174.369 175.900 -1.132 0.000 0.965 91 Y CA -0.518 56.998 58.100 -0.974 0.000 1.091 91 Y CB 1.810 39.772 38.460 -0.829 0.000 1.182 91 Y HN 0.564 nan 8.280 nan 0.000 0.450 92 F N 2.311 122.008 119.950 -0.421 0.000 2.508 92 F HA 0.526 5.054 4.527 0.001 0.000 0.325 92 F C -0.419 175.255 175.800 -0.210 0.000 1.090 92 F CA -1.300 56.542 58.000 -0.262 0.000 0.945 92 F CB 0.896 39.799 39.000 -0.161 0.000 1.156 92 F HN 0.256 nan 8.300 nan 0.000 0.463 93 F N 1.354 121.451 119.950 0.245 0.000 2.545 93 F HA 0.030 4.557 4.527 0.001 0.000 0.348 93 F C 1.269 177.134 175.800 0.108 0.000 1.163 93 F CA -0.195 57.890 58.000 0.141 0.000 1.331 93 F CB 0.042 39.065 39.000 0.038 0.000 1.138 93 F HN 0.423 nan 8.300 nan 0.000 0.602 94 H N 4.172 123.382 119.070 0.234 0.000 3.157 94 H HA 0.026 4.583 4.556 0.001 0.000 0.299 94 H C -2.221 173.191 175.328 0.140 0.000 0.961 94 H CA -1.275 54.859 56.048 0.144 0.000 1.428 94 H CB 0.434 30.268 29.762 0.121 0.000 1.459 94 H HN 0.205 nan 8.280 nan 0.000 0.566 95 P HA -0.027 nan 4.420 nan 0.000 0.268 95 P C 0.268 177.423 177.300 -0.242 0.000 1.204 95 P CA -0.119 62.837 63.100 -0.240 0.000 0.768 95 P CB 0.653 32.219 31.700 -0.223 0.000 0.842 96 D N 1.051 121.422 120.400 -0.049 0.000 2.312 96 D HA -0.031 4.610 4.640 0.001 0.000 0.211 96 D C 0.460 176.761 176.300 0.002 0.000 0.964 96 D CA 1.259 55.267 54.000 0.014 0.000 0.877 96 D CB -0.122 40.699 40.800 0.035 0.000 0.924 96 D HN 0.577 nan 8.370 nan 0.000 0.515 97 N N -1.878 116.804 118.700 -0.030 0.000 3.116 97 N HA 0.047 4.788 4.740 0.001 0.000 0.244 97 N C 0.126 175.616 175.510 -0.033 0.000 1.485 97 N CA -0.626 52.415 53.050 -0.016 0.000 0.884 97 N CB 0.896 39.382 38.487 -0.002 0.000 1.415 97 N HN -0.390 nan 8.380 nan 0.000 0.524 98 Q N -0.191 119.597 119.800 -0.020 0.000 2.172 98 Q HA -0.059 4.282 4.340 0.001 0.000 0.200 98 Q C 1.112 177.099 176.000 -0.021 0.000 0.964 98 Q CA 1.835 57.624 55.803 -0.023 0.000 0.855 98 Q CB -0.092 28.640 28.738 -0.011 0.000 0.918 98 Q HN 0.700 nan 8.270 nan 0.000 0.444 99 E N 0.019 120.209 120.200 -0.016 0.000 2.106 99 E HA -0.177 4.174 4.350 0.001 0.000 0.192 99 E C 1.165 177.761 176.600 -0.006 0.000 0.984 99 E CA 1.273 57.665 56.400 -0.014 0.000 0.806 99 E CB -0.436 29.250 29.700 -0.023 0.000 0.750 99 E HN 0.409 nan 8.360 nan 0.000 0.458 100 D N 1.773 122.169 120.400 -0.006 0.000 2.144 100 D HA -0.057 4.584 4.640 0.001 0.000 0.199 100 D C 1.967 178.263 176.300 -0.006 0.000 0.984 100 D CA 1.697 55.708 54.000 0.019 0.000 0.834 100 D CB -0.320 40.495 40.800 0.025 0.000 0.955 100 D HN 0.289 nan 8.370 nan 0.000 0.465 101 A N 1.067 123.856 122.820 -0.051 0.000 1.908 101 A HA -0.216 4.104 4.320 0.001 0.000 0.218 101 A C 2.140 179.679 177.584 -0.076 0.000 1.181 101 A CA 1.559 53.541 52.037 -0.092 0.000 0.627 101 A CB -0.401 18.545 19.000 -0.090 0.000 0.818 101 A HN 0.098 nan 8.150 nan 0.000 0.445 102 E N 0.201 120.388 120.200 -0.020 0.000 2.072 102 E HA -0.105 4.246 4.350 0.001 0.000 0.191 102 E C 2.277 178.952 176.600 0.125 0.000 0.985 102 E CA 1.177 57.593 56.400 0.027 0.000 0.801 102 E CB -0.360 29.366 29.700 0.043 0.000 0.750 102 E HN 0.448 nan 8.360 nan 0.000 0.452 103 A N 2.086 124.979 122.820 0.122 0.000 1.917 103 A HA -0.200 4.121 4.320 0.001 0.000 0.219 103 A C 2.345 180.105 177.584 0.293 0.000 1.182 103 A CA 1.916 54.095 52.037 0.237 0.000 0.633 103 A CB -1.051 18.063 19.000 0.190 0.000 0.819 103 A HN 0.517 nan 8.150 nan 0.000 0.448 104 I N -1.570 118.997 120.570 -0.005 0.000 2.756 104 I HA -0.122 4.049 4.170 0.001 0.000 0.262 104 I C 2.068 177.860 176.117 -0.540 0.000 1.225 104 I CA 1.828 62.858 61.300 -0.450 0.000 1.472 104 I CB -1.080 36.480 38.000 -0.734 0.000 1.094 104 I HN 0.339 nan 8.210 nan 0.000 0.454 105 T N -2.089 112.293 114.554 -0.286 0.000 3.025 105 T HA -0.139 4.212 4.350 0.001 0.000 0.270 105 T C 1.531 176.062 174.700 -0.282 0.000 1.126 105 T CA 1.127 63.049 62.100 -0.296 0.000 1.105 105 T CB -0.833 67.874 68.868 -0.267 0.000 0.884 105 T HN 0.570 nan 8.240 nan 0.000 0.522 106 H N 0.090 119.118 119.070 -0.070 0.000 2.539 106 H HA 0.392 4.949 4.556 0.001 0.000 0.269 106 H C 0.286 175.658 175.328 0.074 0.000 0.980 106 H CA -0.087 55.992 56.048 0.052 0.000 1.152 106 H CB 0.311 30.189 29.762 0.192 0.000 1.407 106 H HN 0.371 nan 8.280 nan 0.000 0.564 107 L N 0.933 122.123 121.223 -0.055 0.000 2.309 107 L HA 0.126 4.467 4.340 0.001 0.000 0.282 107 L C -0.195 176.653 176.870 -0.036 0.000 1.036 107 L CA -0.651 54.042 54.840 -0.245 0.000 0.806 107 L CB 0.756 42.494 42.059 -0.535 0.000 1.220 107 L HN 0.040 nan 8.230 nan 0.000 0.429 108 F N 0.727 120.770 119.950 0.155 0.000 2.969 108 F HA -0.221 4.307 4.527 0.001 0.000 0.273 108 F C 1.536 177.367 175.800 0.052 0.000 0.986 108 F CA 0.948 59.005 58.000 0.096 0.000 0.926 108 F CB -2.279 36.765 39.000 0.074 0.000 0.887 108 F HN 0.662 nan 8.300 nan 0.000 0.816 109 T N -3.979 110.663 114.554 0.147 0.000 3.129 109 T HA 0.026 4.377 4.350 0.001 0.000 0.251 109 T C 1.136 175.858 174.700 0.037 0.000 1.117 109 T CA 0.771 62.903 62.100 0.052 0.000 1.034 109 T CB -0.001 68.866 68.868 -0.003 0.000 0.968 109 T HN 0.462 nan 8.240 nan 0.000 0.526 110 D N 1.540 121.981 120.400 0.068 0.000 2.369 110 D HA 0.098 4.738 4.640 0.001 0.000 0.211 110 D C 0.878 177.194 176.300 0.026 0.000 1.077 110 D CA -0.283 53.740 54.000 0.039 0.000 0.842 110 D CB -0.403 40.423 40.800 0.045 0.000 0.947 110 D HN 0.508 nan 8.370 nan 0.000 0.509 111 V N -1.103 118.830 119.914 0.032 0.000 2.811 111 V HA 0.166 4.287 4.120 0.001 0.000 0.302 111 V C 1.414 177.476 176.094 -0.053 0.000 1.063 111 V CA -0.439 61.846 62.300 -0.024 0.000 1.088 111 V CB 1.606 33.387 31.823 -0.070 0.000 0.982 111 V HN -0.113 nan 8.190 nan 0.000 0.485 112 Q N 2.739 122.498 119.800 -0.068 0.000 2.212 112 Q HA 0.087 4.428 4.340 0.001 0.000 0.199 112 Q C 0.448 176.368 176.000 -0.134 0.000 0.950 112 Q CA 1.274 57.030 55.803 -0.079 0.000 0.863 112 Q CB 0.092 28.797 28.738 -0.055 0.000 0.944 112 Q HN 0.910 nan 8.270 nan 0.000 0.465 113 N N 1.153 119.751 118.700 -0.170 0.000 2.372 113 N HA 0.345 5.086 4.740 0.001 0.000 0.285 113 N C -1.194 174.046 175.510 -0.450 0.000 1.008 113 N CA -0.361 52.503 53.050 -0.310 0.000 0.880 113 N CB 1.622 40.022 38.487 -0.145 0.000 1.239 113 N HN 0.082 nan 8.380 nan 0.000 0.484 114 R N 2.040 122.156 120.500 -0.640 0.000 2.513 114 R HA 0.453 4.794 4.340 0.001 0.000 0.301 114 R C -1.226 174.654 176.300 -0.699 0.000 0.968 114 R CA -0.629 55.192 56.100 -0.465 0.000 0.872 114 R CB 1.518 31.708 30.300 -0.183 0.000 1.177 114 R HN 0.537 nan 8.270 nan 0.000 0.444 115 Y N -0.067 120.052 120.300 -0.302 0.000 2.477 115 Y HA 0.373 4.924 4.550 0.001 0.000 0.347 115 Y C 0.103 175.870 175.900 -0.220 0.000 0.981 115 Y CA -0.919 57.040 58.100 -0.235 0.000 1.033 115 Y CB 2.775 41.094 38.460 -0.234 0.000 1.245 115 Y HN 0.355 nan 8.280 nan 0.000 0.455 116 T N 3.849 118.415 114.554 0.021 0.000 2.786 116 T HA 0.450 4.801 4.350 0.001 0.000 0.283 116 T C -0.585 174.098 174.700 -0.028 0.000 0.992 116 T CA -0.682 61.410 62.100 -0.014 0.000 0.954 116 T CB 0.094 69.004 68.868 0.069 0.000 0.934 116 T HN 0.205 nan 8.240 nan 0.000 0.440 117 F N 1.449 121.402 119.950 0.005 0.000 2.496 117 F HA 0.360 4.888 4.527 0.001 0.000 0.344 117 F C 1.539 177.282 175.800 -0.094 0.000 1.155 117 F CA -0.929 56.934 58.000 -0.227 0.000 1.302 117 F CB 0.344 38.719 39.000 -1.042 0.000 1.159 117 F HN 0.670 nan 8.300 nan 0.000 0.595 118 A N 2.378 125.329 122.820 0.219 0.000 2.238 118 A HA 0.183 4.504 4.320 0.001 0.000 0.208 118 A C 0.084 177.778 177.584 0.183 0.000 1.177 118 A CA 0.129 52.277 52.037 0.185 0.000 0.804 118 A CB -1.121 18.006 19.000 0.212 0.000 0.823 118 A HN 0.532 nan 8.150 nan 0.000 0.482 119 F N -2.867 117.257 119.950 0.290 0.000 2.523 119 F HA 0.800 5.328 4.527 0.002 0.000 0.329 119 F C 0.553 176.549 175.800 0.326 0.000 1.061 119 F CA -1.447 56.680 58.000 0.212 0.000 0.967 119 F CB 0.324 39.404 39.000 0.135 0.000 1.218 119 F HN -0.016 nan 8.300 nan 0.000 0.480 120 G N -0.681 108.315 108.800 0.326 0.000 2.547 120 G HA2 0.433 4.393 3.960 0.001 0.000 0.291 120 G HA3 0.433 4.393 3.960 0.001 0.000 0.291 120 G C 0.257 175.031 174.900 -0.211 0.000 1.211 120 G CA -0.667 44.516 45.100 0.139 0.000 0.950 120 G HN 1.166 nan 8.290 nan 0.000 0.504 121 G N -0.936 107.373 108.800 -0.818 0.000 3.702 121 G HA2 0.256 4.216 3.960 0.001 0.000 0.288 121 G HA3 0.256 4.216 3.960 0.001 0.000 0.288 121 G C 0.333 174.746 174.900 -0.812 0.000 1.193 121 G CA -0.473 43.571 45.100 -1.760 0.000 0.952 121 G HN 0.796 nan 8.290 nan 0.000 0.544 122 N N -1.593 116.851 118.700 -0.427 0.000 2.515 122 N HA 0.265 5.005 4.740 0.001 0.000 0.279 122 N C 0.663 176.045 175.510 -0.214 0.000 1.164 122 N CA -0.826 52.039 53.050 -0.309 0.000 0.982 122 N CB 1.019 39.427 38.487 -0.131 0.000 1.170 122 N HN -0.031 nan 8.380 nan 0.000 0.474 123 Y N -0.403 119.869 120.300 -0.047 0.000 2.165 123 Y HA -0.207 4.344 4.550 0.001 0.000 0.286 123 Y C 1.973 177.862 175.900 -0.019 0.000 1.155 123 Y CA 1.537 59.623 58.100 -0.024 0.000 1.164 123 Y CB -0.624 37.835 38.460 -0.002 0.000 0.978 123 Y HN 0.733 nan 8.280 nan 0.000 0.513 124 D N -0.148 120.338 120.400 0.144 0.000 2.078 124 D HA -0.168 4.472 4.640 0.001 0.000 0.193 124 D C 2.335 178.663 176.300 0.047 0.000 0.990 124 D CA 1.452 55.502 54.000 0.084 0.000 0.827 124 D CB -0.143 40.696 40.800 0.065 0.000 0.975 124 D HN 0.123 nan 8.370 nan 0.000 0.451 125 R N -0.905 119.614 120.500 0.032 0.000 2.096 125 R HA -0.092 4.249 4.340 0.001 0.000 0.235 125 R C 2.099 178.387 176.300 -0.020 0.000 1.127 125 R CA 0.676 56.787 56.100 0.019 0.000 0.968 125 R CB -0.169 30.172 30.300 0.068 0.000 0.861 125 R HN 0.200 nan 8.270 nan 0.000 0.440 126 L N 0.853 122.078 121.223 0.004 0.000 2.072 126 L HA -0.092 4.248 4.340 0.001 0.000 0.205 126 L C 1.865 178.744 176.870 0.015 0.000 1.079 126 L CA 1.716 56.563 54.840 0.012 0.000 0.752 126 L CB -0.724 41.381 42.059 0.077 0.000 0.906 126 L HN 0.179 nan 8.230 nan 0.000 0.436 127 E N -1.018 119.210 120.200 0.047 0.000 2.077 127 E HA -0.241 4.110 4.350 0.001 0.000 0.193 127 E C 2.124 178.718 176.600 -0.009 0.000 0.989 127 E CA 1.105 57.521 56.400 0.028 0.000 0.800 127 E CB -0.017 29.706 29.700 0.039 0.000 0.746 127 E HN 0.586 nan 8.360 nan 0.000 0.452 128 Q N 0.177 119.966 119.800 -0.018 0.000 2.083 128 Q HA -0.138 4.203 4.340 0.001 0.000 0.198 128 Q C 2.266 178.227 176.000 -0.065 0.000 0.969 128 Q CA 0.739 56.523 55.803 -0.032 0.000 0.838 128 Q CB -0.081 28.643 28.738 -0.024 0.000 0.900 128 Q HN 0.165 nan 8.270 nan 0.000 0.436 129 L N 0.797 121.952 121.223 -0.113 0.000 2.046 129 L HA -0.114 4.227 4.340 0.001 0.000 0.208 129 L C 2.121 178.913 176.870 -0.129 0.000 1.077 129 L CA 2.027 56.757 54.840 -0.183 0.000 0.747 129 L CB -0.738 41.090 42.059 -0.386 0.000 0.896 129 L HN 0.141 nan 8.230 nan 0.000 0.432 130 A N -1.003 121.765 122.820 -0.087 0.000 2.067 130 A HA 0.188 4.509 4.320 0.001 0.000 0.219 130 A C 1.876 179.434 177.584 -0.043 0.000 1.158 130 A CA 1.048 53.051 52.037 -0.056 0.000 0.661 130 A CB -1.061 17.925 19.000 -0.023 0.000 0.801 130 A HN 0.887 nan 8.150 nan 0.000 0.452 131 G N -1.356 107.421 108.800 -0.040 0.000 2.153 131 G HA2 -0.280 3.681 3.960 0.001 0.000 0.252 131 G HA3 -0.280 3.681 3.960 0.001 0.000 0.252 131 G C -0.112 174.776 174.900 -0.022 0.000 0.994 131 G CA 0.496 45.578 45.100 -0.029 0.000 0.698 131 G HN 0.719 nan 8.290 nan 0.000 0.521 132 N N -1.280 117.409 118.700 -0.019 0.000 2.367 132 N HA 0.554 5.294 4.740 0.001 0.000 0.278 132 N C -0.108 175.394 175.510 -0.014 0.000 1.117 132 N CA -1.014 52.026 53.050 -0.016 0.000 0.867 132 N CB 1.576 40.052 38.487 -0.017 0.000 1.649 132 N HN 0.125 nan 8.380 nan 0.000 0.479 133 L N 1.897 123.109 121.223 -0.019 0.000 2.452 133 L HA 0.275 4.615 4.340 0.001 0.000 0.267 133 L C 1.876 178.719 176.870 -0.045 0.000 1.188 133 L CA -0.243 54.580 54.840 -0.029 0.000 0.821 133 L CB 0.564 42.604 42.059 -0.031 0.000 1.102 133 L HN 0.547 nan 8.230 nan 0.000 0.470 134 R N 0.956 121.407 120.500 -0.081 0.000 2.119 134 R HA -0.192 4.148 4.340 0.001 0.000 0.246 134 R C 1.823 178.070 176.300 -0.089 0.000 1.146 134 R CA 1.907 57.936 56.100 -0.120 0.000 0.962 134 R CB -0.217 29.928 30.300 -0.258 0.000 0.863 134 R HN 0.679 nan 8.270 nan 0.000 0.442 135 E N 0.195 120.347 120.200 -0.079 0.000 2.401 135 E HA -0.173 4.177 4.350 0.001 0.000 0.199 135 E C 0.252 176.828 176.600 -0.041 0.000 1.023 135 E CA 1.118 57.483 56.400 -0.058 0.000 0.859 135 E CB -0.295 29.375 29.700 -0.049 0.000 0.780 135 E HN 0.550 nan 8.360 nan 0.000 0.523 136 N N 0.264 118.942 118.700 -0.037 0.000 2.282 136 N HA 0.270 5.011 4.740 0.001 0.000 0.240 136 N C -0.603 174.892 175.510 -0.024 0.000 1.182 136 N CA -0.128 52.906 53.050 -0.027 0.000 0.874 136 N CB 0.869 39.343 38.487 -0.023 0.000 1.126 136 N HN 0.021 nan 8.380 nan 0.000 0.516 137 I N 1.205 121.758 120.570 -0.028 0.000 2.382 137 I HA 0.179 4.350 4.170 0.001 0.000 0.285 137 I C -0.081 176.023 176.117 -0.020 0.000 1.007 137 I CA -0.649 60.639 61.300 -0.020 0.000 1.142 137 I CB 1.372 39.364 38.000 -0.013 0.000 1.289 137 I HN 0.012 nan 8.210 nan 0.000 0.453 138 E N 6.235 126.425 120.200 -0.016 0.000 2.392 138 E HA 0.375 4.725 4.350 0.001 0.000 0.264 138 E C -0.853 175.739 176.600 -0.012 0.000 1.024 138 E CA -0.077 56.314 56.400 -0.016 0.000 0.903 138 E CB 1.148 30.839 29.700 -0.014 0.000 0.963 138 E HN 0.425 nan 8.360 nan 0.000 0.432 139 L N 1.157 122.370 121.223 -0.017 0.000 2.323 139 L HA 0.795 5.136 4.340 0.001 0.000 0.265 139 L C 0.407 177.259 176.870 -0.030 0.000 1.012 139 L CA -0.587 54.244 54.840 -0.016 0.000 0.820 139 L CB 2.051 44.099 42.059 -0.019 0.000 1.334 139 L HN 0.791 nan 8.230 nan 0.000 0.427 140 G N 0.612 109.389 108.800 -0.039 0.000 2.369 140 G HA2 -0.119 3.841 3.960 0.001 0.000 0.293 140 G HA3 -0.119 3.841 3.960 0.001 0.000 0.293 140 G C -0.389 174.483 174.900 -0.046 0.000 1.301 140 G CA -0.190 44.871 45.100 -0.063 0.000 0.913 140 G HN 0.550 nan 8.290 nan 0.000 0.540 141 N N -0.462 118.209 118.700 -0.049 0.000 2.188 141 N HA 0.005 4.745 4.740 0.001 0.000 0.184 141 N C 2.377 177.889 175.510 0.003 0.000 1.018 141 N CA 2.937 55.983 53.050 -0.007 0.000 0.858 141 N CB -0.382 38.099 38.487 -0.009 0.000 0.989 141 N HN 0.857 nan 8.380 nan 0.000 0.426 142 G N 0.713 109.507 108.800 -0.011 0.000 2.480 142 G HA2 -0.176 3.784 3.960 0.001 0.000 0.216 142 G HA3 -0.176 3.784 3.960 0.001 0.000 0.216 142 G C -0.630 174.271 174.900 0.003 0.000 1.200 142 G CA 0.711 45.807 45.100 -0.007 0.000 0.782 142 G HN 0.347 nan 8.290 nan 0.000 0.554 143 P HA -0.119 nan 4.420 nan 0.000 0.216 143 P C 1.996 179.307 177.300 0.018 0.000 1.154 143 P CA 0.752 63.856 63.100 0.006 0.000 0.865 143 P CB -0.088 31.614 31.700 0.003 0.000 0.789 144 L N -0.153 121.090 121.223 0.034 0.000 2.109 144 L HA -0.124 4.217 4.340 0.001 0.000 0.207 144 L C 2.324 179.221 176.870 0.045 0.000 1.086 144 L CA 1.861 56.737 54.840 0.061 0.000 0.760 144 L CB -1.325 40.803 42.059 0.116 0.000 0.910 144 L HN -0.150 nan 8.230 nan 0.000 0.437 145 E N 0.238 120.458 120.200 0.033 0.000 2.049 145 E HA -0.285 4.065 4.350 0.001 0.000 0.198 145 E C 1.977 178.585 176.600 0.013 0.000 1.007 145 E CA 2.250 58.660 56.400 0.017 0.000 0.809 145 E CB -0.239 29.471 29.700 0.017 0.000 0.749 145 E HN 0.646 nan 8.360 nan 0.000 0.450 146 E N -0.231 119.978 120.200 0.015 0.000 2.106 146 E HA -0.099 4.252 4.350 0.001 0.000 0.192 146 E C 2.107 178.705 176.600 -0.002 0.000 0.984 146 E CA 0.829 57.239 56.400 0.016 0.000 0.806 146 E CB -0.236 29.471 29.700 0.013 0.000 0.750 146 E HN 0.421 nan 8.360 nan 0.000 0.458 147 A N 1.164 123.974 122.820 -0.016 0.000 1.933 147 A HA -0.183 4.138 4.320 0.001 0.000 0.218 147 A C 2.165 179.698 177.584 -0.085 0.000 1.175 147 A CA 1.137 53.139 52.037 -0.057 0.000 0.628 147 A CB -0.553 18.429 19.000 -0.030 0.000 0.814 147 A HN 0.138 nan 8.150 nan 0.000 0.444 148 I N -0.392 120.151 120.570 -0.045 0.000 2.252 148 I HA -0.199 3.971 4.170 0.001 0.000 0.245 148 I C 2.667 178.753 176.117 -0.050 0.000 1.102 148 I CA 1.381 62.649 61.300 -0.053 0.000 1.385 148 I CB -0.225 37.757 38.000 -0.031 0.000 1.064 148 I HN 0.216 nan 8.210 nan 0.000 0.414 149 S N 0.790 116.471 115.700 -0.032 0.000 2.368 149 S HA -0.172 4.298 4.470 0.001 0.000 0.225 149 S C 2.260 176.889 174.600 0.049 0.000 1.030 149 S CA 1.339 59.527 58.200 -0.021 0.000 0.999 149 S CB -0.418 62.831 63.200 0.080 0.000 0.844 149 S HN 0.537 nan 8.310 nan 0.000 0.459 150 A N 1.388 124.233 122.820 0.041 0.000 1.877 150 A HA -0.029 4.292 4.320 0.001 0.000 0.216 150 A C 2.060 179.624 177.584 -0.034 0.000 1.186 150 A CA 1.222 53.281 52.037 0.037 0.000 0.620 150 A CB -0.741 18.234 19.000 -0.042 0.000 0.822 150 A HN 0.365 nan 8.150 nan 0.000 0.443 151 L N -1.829 119.289 121.223 -0.176 0.000 2.042 151 L HA -0.180 4.161 4.340 0.001 0.000 0.210 151 L C 2.393 179.278 176.870 0.025 0.000 1.076 151 L CA 2.047 56.712 54.840 -0.291 0.000 0.749 151 L CB -1.092 40.579 42.059 -0.647 0.000 0.893 151 L HN 0.611 nan 8.230 nan 0.000 0.432 152 Y N -1.587 118.650 120.300 -0.105 0.000 2.163 152 Y HA -0.290 4.261 4.550 0.001 0.000 0.288 152 Y C 2.143 177.963 175.900 -0.135 0.000 1.136 152 Y CA 1.608 59.622 58.100 -0.144 0.000 1.147 152 Y CB -0.250 37.983 38.460 -0.379 0.000 0.987 152 Y HN 0.155 nan 8.280 nan 0.000 0.509 153 Y N -1.449 118.899 120.300 0.080 0.000 2.546 153 Y HA -0.090 4.461 4.550 0.001 0.000 0.287 153 Y C 1.938 177.792 175.900 -0.076 0.000 1.158 153 Y CA 0.269 58.375 58.100 0.010 0.000 1.307 153 Y CB -1.025 37.488 38.460 0.088 0.000 1.036 153 Y HN 0.333 nan 8.280 nan 0.000 0.532 154 Y N 0.758 121.022 120.300 -0.061 0.000 2.242 154 Y HA -0.233 4.317 4.550 0.001 0.000 0.291 154 Y C 2.576 178.344 175.900 -0.219 0.000 1.137 154 Y CA 1.485 59.493 58.100 -0.152 0.000 1.181 154 Y CB -0.348 37.975 38.460 -0.227 0.000 0.989 154 Y HN 0.129 nan 8.280 nan 0.000 0.527 155 S N -1.685 113.875 115.700 -0.233 0.000 2.447 155 S HA -0.138 4.333 4.470 0.001 0.000 0.233 155 S C 1.641 176.140 174.600 -0.169 0.000 1.006 155 S CA 1.214 59.327 58.200 -0.145 0.000 0.957 155 S CB -1.108 62.054 63.200 -0.063 0.000 0.773 155 S HN 0.591 nan 8.310 nan 0.000 0.507 156 T N -3.311 111.148 114.554 -0.159 0.000 3.105 156 T HA 0.540 4.891 4.350 0.001 0.000 0.253 156 T C 1.393 176.046 174.700 -0.078 0.000 1.047 156 T CA 0.417 62.481 62.100 -0.059 0.000 0.944 156 T CB -0.053 68.866 68.868 0.085 0.000 1.016 156 T HN 1.151 nan 8.240 nan 0.000 0.544 157 G N 0.428 109.118 108.800 -0.182 0.000 2.143 157 G HA2 -0.154 3.806 3.960 0.001 0.000 0.248 157 G HA3 -0.154 3.806 3.960 0.001 0.000 0.248 157 G C 0.802 175.640 174.900 -0.103 0.000 0.991 157 G CA -0.099 44.886 45.100 -0.191 0.000 0.689 157 G HN 1.018 nan 8.290 nan 0.000 0.522 158 G N -0.974 107.802 108.800 -0.039 0.000 3.233 158 G HA2 0.449 4.410 3.960 0.001 0.000 0.234 158 G HA3 0.449 4.410 3.960 0.001 0.000 0.234 158 G C 0.356 175.272 174.900 0.027 0.000 1.137 158 G CA 1.028 46.112 45.100 -0.027 0.000 0.763 158 G HN 0.661 nan 8.290 nan 0.000 0.549 159 T N 1.630 116.224 114.554 0.066 0.000 2.812 159 T HA 0.397 4.747 4.350 0.001 0.000 0.282 159 T C -0.636 174.149 174.700 0.142 0.000 0.990 159 T CA -0.601 61.569 62.100 0.116 0.000 0.960 159 T CB 2.166 71.144 68.868 0.184 0.000 0.948 159 T HN -0.019 nan 8.240 nan 0.000 0.438 160 Q N 2.607 122.453 119.800 0.076 0.000 2.373 160 Q HA 0.295 4.635 4.340 0.001 0.000 0.255 160 Q C 1.566 177.598 176.000 0.054 0.000 0.980 160 Q CA -0.388 55.453 55.803 0.065 0.000 0.882 160 Q CB 0.892 29.640 28.738 0.017 0.000 1.249 160 Q HN 0.635 nan 8.270 nan 0.000 0.438 161 L N 2.373 123.631 121.223 0.060 0.000 2.010 161 L HA -0.255 4.085 4.340 0.001 0.000 0.219 161 L C -0.618 176.177 176.870 -0.125 0.000 1.077 161 L CA 2.013 56.827 54.840 -0.043 0.000 0.773 161 L CB -1.699 40.336 42.059 -0.041 0.000 0.892 161 L HN 0.505 nan 8.230 nan 0.000 0.436 162 P HA -0.143 nan 4.420 nan 0.000 0.216 162 P C 1.606 178.854 177.300 -0.087 0.000 1.150 162 P CA 1.517 64.561 63.100 -0.092 0.000 0.843 162 P CB -0.038 31.627 31.700 -0.059 0.000 0.787 163 T N -0.552 113.957 114.554 -0.075 0.000 2.857 163 T HA -0.040 4.311 4.350 0.001 0.000 0.266 163 T C 1.672 176.284 174.700 -0.148 0.000 1.048 163 T CA 0.543 62.596 62.100 -0.078 0.000 1.139 163 T CB -0.773 68.070 68.868 -0.043 0.000 0.874 163 T HN 0.035 nan 8.240 nan 0.000 0.455 164 L N 0.872 121.970 121.223 -0.209 0.000 1.989 164 L HA -0.168 4.173 4.340 0.001 0.000 0.211 164 L C 2.821 179.419 176.870 -0.454 0.000 1.071 164 L CA 1.913 56.489 54.840 -0.439 0.000 0.749 164 L CB -0.768 40.983 42.059 -0.515 0.000 0.890 164 L HN 0.281 nan 8.230 nan 0.000 0.431 165 A N -0.087 122.622 122.820 -0.184 0.000 1.883 165 A HA -0.292 4.029 4.320 0.001 0.000 0.217 165 A C 2.383 180.003 177.584 0.060 0.000 1.186 165 A CA 1.917 53.978 52.037 0.040 0.000 0.624 165 A CB -0.722 18.238 19.000 -0.066 0.000 0.822 165 A HN 0.490 nan 8.150 nan 0.000 0.444 166 R N -0.137 120.350 120.500 -0.021 0.000 2.103 166 R HA -0.142 4.199 4.340 0.001 0.000 0.242 166 R C 2.274 178.576 176.300 0.003 0.000 1.142 166 R CA 2.006 58.105 56.100 -0.001 0.000 0.960 166 R CB -0.358 29.926 30.300 -0.026 0.000 0.858 166 R HN 0.500 nan 8.270 nan 0.000 0.439 167 S N 0.275 115.923 115.700 -0.086 0.000 2.368 167 S HA -0.104 4.367 4.470 0.001 0.000 0.225 167 S C 1.588 176.169 174.600 -0.032 0.000 1.030 167 S CA 1.204 59.329 58.200 -0.124 0.000 0.999 167 S CB -0.330 62.707 63.200 -0.272 0.000 0.844 167 S HN 0.240 nan 8.310 nan 0.000 0.459 168 F N 1.734 121.700 119.950 0.026 0.000 2.095 168 F HA -0.032 4.496 4.527 0.001 0.000 0.298 168 F C 2.101 177.982 175.800 0.136 0.000 1.104 168 F CA 0.158 58.229 58.000 0.118 0.000 1.232 168 F CB -0.983 38.165 39.000 0.247 0.000 0.987 168 F HN 0.146 nan 8.300 nan 0.000 0.475 169 I N -0.389 120.381 120.570 0.334 0.000 2.208 169 I HA -0.330 3.841 4.170 0.001 0.000 0.245 169 I C 2.325 178.576 176.117 0.222 0.000 1.097 169 I CA 1.385 62.859 61.300 0.290 0.000 1.363 169 I CB -0.493 37.631 38.000 0.206 0.000 1.051 169 I HN 0.073 nan 8.210 nan 0.000 0.413 170 I N -0.141 120.518 120.570 0.148 0.000 2.163 170 I HA -0.321 3.850 4.170 0.001 0.000 0.240 170 I C 2.710 178.916 176.117 0.149 0.000 1.081 170 I CA 1.250 62.616 61.300 0.111 0.000 1.353 170 I CB -0.482 37.557 38.000 0.064 0.000 1.054 170 I HN 0.333 nan 8.210 nan 0.000 0.407 171 C N 0.831 120.234 119.300 0.171 0.000 2.413 171 C HA -0.178 4.283 4.460 0.001 0.000 0.276 171 C C 2.760 177.880 174.990 0.215 0.000 1.236 171 C CA 0.772 59.909 59.018 0.200 0.000 1.735 171 C CB -0.904 26.967 27.740 0.219 0.000 2.031 171 C HN 0.431 nan 8.230 nan 0.000 0.474 172 I N 0.422 121.132 120.570 0.233 0.000 2.179 172 I HA -0.287 3.884 4.170 0.001 0.000 0.242 172 I C 2.706 178.941 176.117 0.196 0.000 1.088 172 I CA 1.666 63.083 61.300 0.195 0.000 1.357 172 I CB -0.590 37.506 38.000 0.160 0.000 1.051 172 I HN 0.489 nan 8.210 nan 0.000 0.409 173 Q N -0.015 119.922 119.800 0.227 0.000 2.119 173 Q HA -0.131 4.210 4.340 0.001 0.000 0.201 173 Q C 2.144 178.230 176.000 0.143 0.000 0.972 173 Q CA 1.333 57.241 55.803 0.175 0.000 0.847 173 Q CB -0.079 28.728 28.738 0.115 0.000 0.903 173 Q HN 0.545 nan 8.270 nan 0.000 0.433 174 M N -0.712 118.983 119.600 0.158 0.000 2.556 174 M HA 0.078 4.559 4.480 0.001 0.000 0.245 174 M C 1.160 177.606 176.300 0.244 0.000 1.128 174 M CA 0.749 56.166 55.300 0.195 0.000 1.069 174 M CB 0.434 33.139 32.600 0.176 0.000 1.469 174 M HN 0.198 nan 8.290 nan 0.000 0.494 175 I N -2.143 118.527 120.570 0.168 0.000 3.674 175 I HA 0.011 4.181 4.170 0.001 0.000 0.248 175 I C 2.128 178.237 176.117 -0.014 0.000 1.134 175 I CA 0.197 61.545 61.300 0.079 0.000 1.519 175 I CB -0.229 37.888 38.000 0.195 0.000 1.598 175 I HN -0.067 nan 8.210 nan 0.000 0.442 176 S N 1.057 116.770 115.700 0.021 0.000 2.353 176 S HA -0.165 4.305 4.470 0.001 0.000 0.222 176 S C 1.803 176.344 174.600 -0.099 0.000 1.035 176 S CA 1.506 59.673 58.200 -0.055 0.000 1.025 176 S CB -0.294 62.878 63.200 -0.046 0.000 0.902 176 S HN 0.356 nan 8.310 nan 0.000 0.440 177 E N 1.431 121.636 120.200 0.008 0.000 2.106 177 E HA 0.011 4.362 4.350 0.001 0.000 0.192 177 E C 2.333 179.024 176.600 0.151 0.000 0.984 177 E CA 0.995 57.450 56.400 0.093 0.000 0.806 177 E CB -0.480 29.316 29.700 0.160 0.000 0.750 177 E HN 0.507 nan 8.360 nan 0.000 0.458 178 A N 1.597 124.470 122.820 0.089 0.000 1.930 178 A HA -0.005 4.316 4.320 0.001 0.000 0.217 178 A C 2.431 179.996 177.584 -0.031 0.000 1.175 178 A CA 1.744 53.828 52.037 0.078 0.000 0.627 178 A CB -0.484 18.586 19.000 0.118 0.000 0.815 178 A HN 0.254 nan 8.150 nan 0.000 0.443 179 A N 0.039 122.783 122.820 -0.126 0.000 1.902 179 A HA -0.174 4.146 4.320 0.001 0.000 0.217 179 A C 2.224 179.716 177.584 -0.153 0.000 1.181 179 A CA 1.598 53.532 52.037 -0.171 0.000 0.623 179 A CB -0.462 18.419 19.000 -0.199 0.000 0.818 179 A HN 0.542 nan 8.150 nan 0.000 0.443 180 R N -2.250 118.116 120.500 -0.224 0.000 2.120 180 R HA 0.010 4.351 4.340 0.001 0.000 0.234 180 R C -0.656 175.351 176.300 -0.489 0.000 1.123 180 R CA 0.800 56.627 56.100 -0.455 0.000 0.975 180 R CB -0.113 29.603 30.300 -0.973 0.000 0.866 180 R HN 0.488 nan 8.270 nan 0.000 0.446 181 F N -0.446 119.489 119.950 -0.024 0.000 2.579 181 F HA 0.194 4.721 4.527 0.001 0.000 0.325 181 F C 0.574 176.413 175.800 0.064 0.000 1.162 181 F CA -0.939 57.098 58.000 0.062 0.000 0.946 181 F CB 2.097 41.155 39.000 0.096 0.000 1.211 181 F HN -0.302 nan 8.300 nan 0.000 0.447 182 Q N 1.466 121.407 119.800 0.235 0.000 2.135 182 Q HA -0.233 4.108 4.340 0.001 0.000 0.204 182 Q C 1.750 177.864 176.000 0.189 0.000 0.981 182 Q CA 1.782 57.680 55.803 0.158 0.000 0.856 182 Q CB -0.309 28.505 28.738 0.127 0.000 0.902 182 Q HN 0.811 nan 8.270 nan 0.000 0.425 183 Y N 0.528 120.919 120.300 0.152 0.000 2.181 183 Y HA -0.210 4.340 4.550 0.001 0.000 0.288 183 Y C 1.706 177.639 175.900 0.055 0.000 1.146 183 Y CA 1.515 59.664 58.100 0.082 0.000 1.164 183 Y CB 0.022 38.514 38.460 0.053 0.000 0.982 183 Y HN 0.054 nan 8.280 nan 0.000 0.515 184 I N -0.014 120.700 120.570 0.240 0.000 2.286 184 I HA -0.230 3.940 4.170 0.001 0.000 0.245 184 I C 2.485 178.652 176.117 0.082 0.000 1.104 184 I CA 1.523 62.892 61.300 0.116 0.000 1.397 184 I CB -0.511 37.572 38.000 0.138 0.000 1.072 184 I HN 0.323 nan 8.210 nan 0.000 0.417 185 E N 1.515 121.793 120.200 0.129 0.000 2.070 185 E HA -0.243 4.107 4.350 0.001 0.000 0.197 185 E C 2.250 178.931 176.600 0.134 0.000 1.004 185 E CA 1.715 58.212 56.400 0.162 0.000 0.805 185 E CB -0.272 29.468 29.700 0.067 0.000 0.744 185 E HN 0.502 nan 8.360 nan 0.000 0.451 186 G N 1.083 109.890 108.800 0.012 0.000 2.446 186 G HA2 -0.299 3.662 3.960 0.001 0.000 0.217 186 G HA3 -0.299 3.662 3.960 0.001 0.000 0.217 186 G C 1.444 176.277 174.900 -0.111 0.000 1.168 186 G CA 0.867 45.930 45.100 -0.062 0.000 0.771 186 G HN 0.282 nan 8.290 nan 0.000 0.551 187 E N -0.204 119.877 120.200 -0.198 0.000 2.118 187 E HA -0.133 4.217 4.350 0.001 0.000 0.195 187 E C 2.644 179.188 176.600 -0.094 0.000 0.992 187 E CA 0.995 57.295 56.400 -0.167 0.000 0.804 187 E CB -0.197 29.394 29.700 -0.182 0.000 0.741 187 E HN 0.310 nan 8.360 nan 0.000 0.458 188 M N 0.082 119.641 119.600 -0.067 0.000 2.132 188 M HA -0.082 4.399 4.480 0.001 0.000 0.263 188 M C 2.113 178.263 176.300 -0.250 0.000 1.065 188 M CA 1.341 56.532 55.300 -0.183 0.000 1.122 188 M CB -0.907 31.572 32.600 -0.202 0.000 1.365 188 M HN 0.001 nan 8.290 nan 0.000 0.411 189 R N -0.802 119.662 120.500 -0.060 0.000 2.081 189 R HA -0.082 4.259 4.340 0.001 0.000 0.235 189 R C 2.238 178.486 176.300 -0.087 0.000 1.131 189 R CA 1.823 57.913 56.100 -0.017 0.000 0.960 189 R CB -0.848 29.508 30.300 0.094 0.000 0.856 189 R HN 0.343 nan 8.270 nan 0.000 0.436 190 T N 0.573 115.090 114.554 -0.061 0.000 2.708 190 T HA -0.112 4.239 4.350 0.001 0.000 0.266 190 T C 1.761 176.459 174.700 -0.004 0.000 1.037 190 T CA 1.215 63.306 62.100 -0.016 0.000 1.146 190 T CB -0.124 68.775 68.868 0.052 0.000 0.865 190 T HN 0.247 nan 8.240 nan 0.000 0.435 191 R N 0.315 120.794 120.500 -0.034 0.000 2.103 191 R HA -0.032 4.308 4.340 0.001 0.000 0.242 191 R C 2.407 178.664 176.300 -0.071 0.000 1.142 191 R CA 1.416 57.497 56.100 -0.032 0.000 0.960 191 R CB -0.492 29.765 30.300 -0.072 0.000 0.858 191 R HN 0.410 nan 8.270 nan 0.000 0.439 192 I N -0.139 120.347 120.570 -0.139 0.000 2.252 192 I HA -0.254 3.917 4.170 0.001 0.000 0.245 192 I C 2.706 178.726 176.117 -0.160 0.000 1.102 192 I CA 1.012 62.233 61.300 -0.132 0.000 1.385 192 I CB -0.272 37.645 38.000 -0.139 0.000 1.064 192 I HN 0.153 nan 8.210 nan 0.000 0.414 193 R N 0.597 120.934 120.500 -0.271 0.000 2.103 193 R HA -0.209 4.132 4.340 0.001 0.000 0.242 193 R C 1.183 177.099 176.300 -0.639 0.000 1.142 193 R CA 1.879 57.670 56.100 -0.514 0.000 0.960 193 R CB -0.065 29.764 30.300 -0.785 0.000 0.858 193 R HN 0.327 nan 8.270 nan 0.000 0.439 194 Y N -0.229 120.055 120.300 -0.026 0.000 2.636 194 Y HA 0.219 4.769 4.550 0.001 0.000 0.260 194 Y C 0.055 175.938 175.900 -0.029 0.000 1.177 194 Y CA -0.580 57.505 58.100 -0.025 0.000 1.209 194 Y CB -0.264 38.180 38.460 -0.027 0.000 1.166 194 Y HN 0.153 nan 8.280 nan 0.000 0.531 195 N N 1.740 120.457 118.700 0.029 0.000 2.707 195 N HA -0.243 4.498 4.740 0.001 0.000 0.253 195 N C -0.768 174.758 175.510 0.026 0.000 0.998 195 N CA 0.294 53.349 53.050 0.008 0.000 0.751 195 N CB -0.339 38.149 38.487 0.001 0.000 0.920 195 N HN 0.146 nan 8.380 nan 0.000 0.539 196 R N 0.917 121.439 120.500 0.037 0.000 2.486 196 R HA 0.441 4.782 4.340 0.001 0.000 0.286 196 R C 0.450 176.749 176.300 -0.002 0.000 0.999 196 R CA -0.565 55.551 56.100 0.027 0.000 0.993 196 R CB 1.122 31.450 30.300 0.047 0.000 1.084 196 R HN 0.493 nan 8.270 nan 0.000 0.487 197 R N -0.524 119.972 120.500 -0.006 0.000 2.513 197 R HA 0.531 4.872 4.340 0.001 0.000 0.301 197 R C -1.231 175.061 176.300 -0.013 0.000 0.968 197 R CA -0.644 55.447 56.100 -0.014 0.000 0.872 197 R CB 1.639 31.931 30.300 -0.013 0.000 1.177 197 R HN 0.729 nan 8.270 nan 0.000 0.444 198 S N 1.453 117.143 115.700 -0.017 0.000 2.542 198 S HA 0.607 5.078 4.470 0.001 0.000 0.276 198 S C -0.459 174.127 174.600 -0.022 0.000 1.148 198 S CA -0.819 57.370 58.200 -0.018 0.000 0.886 198 S CB 1.553 64.743 63.200 -0.016 0.000 1.109 198 S HN 0.930 nan 8.310 nan 0.000 0.458 199 A N 3.028 125.834 122.820 -0.023 0.000 2.507 199 A HA 0.578 4.899 4.320 0.001 0.000 0.235 199 A C -2.151 175.413 177.584 -0.033 0.000 1.070 199 A CA -0.920 51.100 52.037 -0.029 0.000 0.768 199 A CB -0.789 18.193 19.000 -0.030 0.000 1.011 199 A HN 0.718 nan 8.150 nan 0.000 0.502 200 P HA 0.136 nan 4.420 nan 0.000 0.271 200 P C -0.731 176.547 177.300 -0.038 0.000 1.220 200 P CA -0.108 62.965 63.100 -0.044 0.000 0.768 200 P CB 0.458 32.117 31.700 -0.069 0.000 0.848 201 D N 4.207 124.595 120.400 -0.020 0.000 2.369 201 D HA 0.056 4.697 4.640 0.001 0.000 0.241 201 D C -1.825 174.462 176.300 -0.020 0.000 1.271 201 D CA -1.700 52.293 54.000 -0.012 0.000 0.942 201 D CB -0.812 39.992 40.800 0.006 0.000 1.129 201 D HN 0.121 nan 8.370 nan 0.000 0.476 202 P HA -0.154 nan 4.420 nan 0.000 0.219 202 P C 1.364 178.635 177.300 -0.049 0.000 1.146 202 P CA 1.839 64.919 63.100 -0.032 0.000 0.808 202 P CB -0.081 31.607 31.700 -0.020 0.000 0.779 203 S N -1.364 114.314 115.700 -0.037 0.000 2.368 203 S HA -0.122 4.349 4.470 0.001 0.000 0.224 203 S C 1.955 176.486 174.600 -0.115 0.000 1.029 203 S CA 1.429 59.568 58.200 -0.102 0.000 0.988 203 S CB -1.651 61.499 63.200 -0.083 0.000 0.838 203 S HN -0.035 nan 8.310 nan 0.000 0.462 204 V N 2.336 122.246 119.914 -0.007 0.000 2.307 204 V HA -0.109 4.012 4.120 0.001 0.000 0.245 204 V C 2.622 178.630 176.094 -0.143 0.000 1.045 204 V CA 1.484 63.752 62.300 -0.053 0.000 1.024 204 V CB -0.749 31.066 31.823 -0.012 0.000 0.651 204 V HN 0.438 nan 8.190 nan 0.000 0.449 205 I N 1.418 121.919 120.570 -0.116 0.000 2.163 205 I HA -0.227 3.944 4.170 0.001 0.000 0.243 205 I C 2.818 178.872 176.117 -0.106 0.000 1.085 205 I CA 2.570 63.793 61.300 -0.128 0.000 1.347 205 I CB -1.835 36.105 38.000 -0.100 0.000 1.044 205 I HN 0.563 nan 8.210 nan 0.000 0.408 206 T N -0.820 113.677 114.554 -0.096 0.000 2.857 206 T HA -0.061 4.289 4.350 0.001 0.000 0.266 206 T C 2.121 176.775 174.700 -0.077 0.000 1.048 206 T CA 0.731 62.793 62.100 -0.064 0.000 1.139 206 T CB -0.719 68.120 68.868 -0.047 0.000 0.874 206 T HN 0.219 nan 8.240 nan 0.000 0.455 207 L N 0.861 121.962 121.223 -0.204 0.000 1.989 207 L HA -0.122 4.218 4.340 0.001 0.000 0.211 207 L C 3.083 179.817 176.870 -0.227 0.000 1.071 207 L CA 2.013 56.630 54.840 -0.372 0.000 0.749 207 L CB -0.606 40.933 42.059 -0.867 0.000 0.890 207 L HN 0.367 nan 8.230 nan 0.000 0.431 208 E N -0.036 120.041 120.200 -0.204 0.000 2.049 208 E HA -0.252 4.099 4.350 0.001 0.000 0.198 208 E C 1.908 178.656 176.600 0.248 0.000 1.007 208 E CA 1.564 58.017 56.400 0.088 0.000 0.809 208 E CB -0.229 29.483 29.700 0.021 0.000 0.749 208 E HN 0.458 nan 8.360 nan 0.000 0.450 209 N N 0.112 118.894 118.700 0.137 0.000 2.309 209 N HA -0.050 4.691 4.740 0.001 0.000 0.182 209 N C 1.271 176.886 175.510 0.175 0.000 1.018 209 N CA 0.833 53.974 53.050 0.152 0.000 0.876 209 N CB 0.049 38.578 38.487 0.070 0.000 0.972 209 N HN -0.042 nan 8.380 nan 0.000 0.434 210 S N -0.633 115.178 115.700 0.186 0.000 2.557 210 S HA 0.049 4.520 4.470 0.001 0.000 0.223 210 S C 1.107 175.876 174.600 0.283 0.000 0.969 210 S CA -0.667 57.641 58.200 0.180 0.000 0.927 210 S CB 0.167 63.445 63.200 0.130 0.000 0.806 210 S HN 0.449 nan 8.310 nan 0.000 0.489 211 W N 3.177 124.619 121.300 0.238 0.000 2.333 211 W HA -0.110 4.551 4.660 0.001 0.000 0.316 211 W C 2.149 178.736 176.519 0.114 0.000 1.215 211 W CA 1.726 59.252 57.345 0.302 0.000 1.278 211 W CB -1.051 28.631 29.460 0.371 0.000 1.154 211 W HN 0.284 nan 8.180 nan 0.000 0.486 212 G N 0.137 108.896 108.800 -0.068 0.000 2.476 212 G HA2 -0.330 3.631 3.960 0.001 0.000 0.218 212 G HA3 -0.330 3.631 3.960 0.001 0.000 0.218 212 G C 1.579 176.341 174.900 -0.230 0.000 1.164 212 G CA 1.393 46.325 45.100 -0.280 0.000 0.768 212 G HN 0.162 nan 8.290 nan 0.000 0.560 213 R N 0.019 120.454 120.500 -0.108 0.000 2.075 213 R HA 0.146 4.487 4.340 0.001 0.000 0.232 213 R C 2.714 178.901 176.300 -0.189 0.000 1.126 213 R CA 0.712 56.736 56.100 -0.127 0.000 0.963 213 R CB -0.840 29.421 30.300 -0.065 0.000 0.858 213 R HN 0.436 nan 8.270 nan 0.000 0.435 214 L N -0.359 120.797 121.223 -0.112 0.000 2.046 214 L HA -0.198 4.143 4.340 0.001 0.000 0.208 214 L C 2.183 178.933 176.870 -0.199 0.000 1.077 214 L CA 1.544 56.331 54.840 -0.089 0.000 0.747 214 L CB -0.461 41.672 42.059 0.124 0.000 0.896 214 L HN 0.151 nan 8.230 nan 0.000 0.432 215 S N -0.822 114.692 115.700 -0.310 0.000 2.368 215 S HA -0.176 4.295 4.470 0.001 0.000 0.225 215 S C 2.000 176.415 174.600 -0.308 0.000 1.030 215 S CA 1.877 59.861 58.200 -0.361 0.000 0.999 215 S CB -0.372 62.475 63.200 -0.589 0.000 0.844 215 S HN 0.477 nan 8.310 nan 0.000 0.459 216 T N 2.301 116.667 114.554 -0.312 0.000 2.812 216 T HA 0.056 4.407 4.350 0.001 0.000 0.264 216 T C 2.186 176.690 174.700 -0.326 0.000 1.042 216 T CA 1.093 63.024 62.100 -0.283 0.000 1.140 216 T CB -0.488 68.238 68.868 -0.236 0.000 0.870 216 T HN 0.449 nan 8.240 nan 0.000 0.445 217 A N 1.142 123.686 122.820 -0.460 0.000 1.902 217 A HA 0.002 4.323 4.320 0.001 0.000 0.217 217 A C 2.285 179.439 177.584 -0.717 0.000 1.181 217 A CA 1.143 52.709 52.037 -0.784 0.000 0.623 217 A CB -0.778 17.399 19.000 -1.372 0.000 0.818 217 A HN 0.505 nan 8.150 nan 0.000 0.443 218 I N -0.714 119.601 120.570 -0.425 0.000 2.202 218 I HA -0.287 3.884 4.170 0.001 0.000 0.242 218 I C 2.685 178.767 176.117 -0.058 0.000 1.091 218 I CA 1.486 62.741 61.300 -0.076 0.000 1.368 218 I CB -0.352 37.661 38.000 0.023 0.000 1.058 218 I HN 0.403 nan 8.210 nan 0.000 0.410 219 Q N 0.198 119.926 119.800 -0.121 0.000 2.297 219 Q HA -0.117 4.223 4.340 0.001 0.000 0.204 219 Q C 1.225 177.172 176.000 -0.089 0.000 0.962 219 Q CA 0.833 56.577 55.803 -0.099 0.000 0.879 219 Q CB 0.158 28.777 28.738 -0.198 0.000 0.947 219 Q HN 0.476 nan 8.270 nan 0.000 0.462 220 E N 0.409 120.536 120.200 -0.122 0.000 2.501 220 E HA 0.056 4.407 4.350 0.001 0.000 0.201 220 E C 0.157 176.722 176.600 -0.059 0.000 1.016 220 E CA 0.018 56.359 56.400 -0.099 0.000 0.920 220 E CB 0.717 30.335 29.700 -0.138 0.000 1.023 220 E HN 0.192 nan 8.360 nan 0.000 0.474 221 S N 0.828 116.511 115.700 -0.029 0.000 2.589 221 S HA 0.106 4.576 4.470 0.001 0.000 0.265 221 S C 0.201 174.840 174.600 0.065 0.000 1.342 221 S CA -0.560 57.667 58.200 0.045 0.000 1.005 221 S CB 0.883 64.150 63.200 0.110 0.000 0.909 221 S HN 0.093 nan 8.310 nan 0.000 0.555 222 N N 1.058 119.802 118.700 0.073 0.000 2.558 222 N HA 0.185 4.926 4.740 0.001 0.000 0.233 222 N C -0.617 174.942 175.510 0.082 0.000 1.038 222 N CA -0.407 52.683 53.050 0.068 0.000 0.934 222 N CB -0.248 38.270 38.487 0.051 0.000 1.175 222 N HN 0.721 nan 8.380 nan 0.000 0.512 223 Q N 1.833 121.710 119.800 0.128 0.000 2.481 223 Q HA -0.261 4.080 4.340 0.001 0.000 0.272 223 Q C 0.881 176.966 176.000 0.143 0.000 1.157 223 Q CA 0.676 56.593 55.803 0.191 0.000 0.935 223 Q CB -1.738 27.068 28.738 0.113 0.000 1.338 223 Q HN 1.013 nan 8.270 nan 0.000 0.494 224 G N -1.854 106.907 108.800 -0.065 0.000 2.254 224 G HA2 -0.207 3.754 3.960 0.001 0.000 0.225 224 G HA3 -0.207 3.754 3.960 0.001 0.000 0.225 224 G C 0.234 175.089 174.900 -0.075 0.000 1.003 224 G CA -0.155 44.740 45.100 -0.342 0.000 0.622 224 G HN 1.137 nan 8.290 nan 0.000 0.507 225 A N 1.315 124.148 122.820 0.022 0.000 2.404 225 A HA 0.627 4.947 4.320 0.001 0.000 0.273 225 A C 0.200 177.940 177.584 0.260 0.000 1.144 225 A CA -0.279 51.803 52.037 0.075 0.000 0.806 225 A CB -0.097 18.936 19.000 0.055 0.000 1.080 225 A HN 0.552 nan 8.150 nan 0.000 0.509 226 F N 1.722 121.664 119.950 -0.013 0.000 2.572 226 F HA 0.246 4.773 4.527 0.001 0.000 0.370 226 F C 1.566 177.366 175.800 0.001 0.000 1.103 226 F CA -0.171 57.816 58.000 -0.022 0.000 1.286 226 F CB 0.292 39.267 39.000 -0.042 0.000 1.105 226 F HN 0.717 nan 8.300 nan 0.000 0.583 227 A N 2.450 125.357 122.820 0.145 0.000 2.015 227 A HA 0.064 4.385 4.320 0.001 0.000 0.219 227 A C 0.669 178.304 177.584 0.085 0.000 1.163 227 A CA 1.344 53.429 52.037 0.079 0.000 0.646 227 A CB -0.431 18.579 19.000 0.018 0.000 0.806 227 A HN 0.649 nan 8.150 nan 0.000 0.448 228 S N -1.353 114.401 115.700 0.090 0.000 2.533 228 S HA 0.606 5.077 4.470 0.001 0.000 0.271 228 S C -3.405 171.238 174.600 0.071 0.000 1.143 228 S CA -1.531 56.708 58.200 0.066 0.000 0.891 228 S CB 1.933 65.140 63.200 0.012 0.000 1.105 228 S HN 0.045 nan 8.310 nan 0.000 0.468 229 P HA 0.433 nan 4.420 nan 0.000 0.272 229 P C -0.880 176.371 177.300 -0.080 0.000 1.223 229 P CA -0.407 62.572 63.100 -0.202 0.000 0.784 229 P CB 0.376 31.610 31.700 -0.778 0.000 0.923 230 I N 2.222 122.790 120.570 -0.004 0.000 2.359 230 I HA 0.175 4.346 4.170 0.001 0.000 0.294 230 I C 0.568 176.664 176.117 -0.034 0.000 0.987 230 I CA -0.705 60.603 61.300 0.012 0.000 1.225 230 I CB 1.197 39.257 38.000 0.100 0.000 1.366 230 I HN 0.102 nan 8.210 nan 0.000 0.466 231 Q N 7.028 126.813 119.800 -0.024 0.000 2.331 231 Q HA 0.563 4.903 4.340 0.001 0.000 0.257 231 Q C -0.658 175.360 176.000 0.030 0.000 0.957 231 Q CA -0.234 55.561 55.803 -0.014 0.000 0.923 231 Q CB 2.070 30.796 28.738 -0.019 0.000 1.212 231 Q HN 0.570 nan 8.270 nan 0.000 0.443 232 L N 0.967 122.233 121.223 0.072 0.000 2.260 232 L HA 0.502 4.842 4.340 0.001 0.000 0.265 232 L C 0.170 177.082 176.870 0.070 0.000 1.015 232 L CA -0.997 53.881 54.840 0.064 0.000 0.826 232 L CB 1.418 43.525 42.059 0.079 0.000 1.373 232 L HN 0.412 nan 8.230 nan 0.000 0.450 233 Q N 0.224 120.034 119.800 0.016 0.000 2.345 233 Q HA 0.476 4.817 4.340 0.001 0.000 0.268 233 Q C -1.026 174.954 176.000 -0.034 0.000 1.054 233 Q CA -0.869 54.946 55.803 0.019 0.000 0.835 233 Q CB 2.818 31.557 28.738 0.001 0.000 1.339 233 Q HN 0.409 nan 8.270 nan 0.000 0.447 234 R N 0.683 121.177 120.500 -0.010 0.000 2.738 234 R HA 0.188 4.529 4.340 0.001 0.000 0.275 234 R C 1.176 177.465 176.300 -0.019 0.000 1.121 234 R CA -0.189 55.877 56.100 -0.058 0.000 1.207 234 R CB 0.454 30.743 30.300 -0.018 0.000 1.141 234 R HN 0.579 nan 8.270 nan 0.000 0.571 235 R N 0.974 121.481 120.500 0.012 0.000 2.103 235 R HA -0.192 4.149 4.340 0.001 0.000 0.242 235 R C 1.561 177.870 176.300 0.015 0.000 1.142 235 R CA 2.141 58.263 56.100 0.036 0.000 0.960 235 R CB -0.432 29.901 30.300 0.055 0.000 0.858 235 R HN 0.621 nan 8.270 nan 0.000 0.439 236 N N -0.260 118.448 118.700 0.014 0.000 2.515 236 N HA 0.002 4.743 4.740 0.001 0.000 0.191 236 N C 0.950 176.467 175.510 0.011 0.000 1.182 236 N CA 1.041 54.098 53.050 0.012 0.000 0.879 236 N CB 0.471 38.967 38.487 0.015 0.000 0.984 236 N HN 0.336 nan 8.380 nan 0.000 0.453 237 G N -0.693 108.113 108.800 0.010 0.000 2.199 237 G HA2 -0.315 3.645 3.960 0.001 0.000 0.254 237 G HA3 -0.315 3.645 3.960 0.001 0.000 0.254 237 G C 0.126 175.039 174.900 0.021 0.000 0.982 237 G CA 0.495 45.600 45.100 0.009 0.000 0.632 237 G HN 0.913 nan 8.290 nan 0.000 0.529 238 S N 0.148 115.868 115.700 0.034 0.000 2.580 238 S HA 0.527 4.997 4.470 0.001 0.000 0.274 238 S C 0.370 175.016 174.600 0.077 0.000 1.329 238 S CA 0.139 58.369 58.200 0.050 0.000 1.036 238 S CB 1.857 65.091 63.200 0.057 0.000 0.919 238 S HN 0.615 nan 8.310 nan 0.000 0.515 239 K N 1.420 121.862 120.400 0.070 0.000 2.416 239 K HA 0.130 4.450 4.320 0.001 0.000 0.283 239 K C -1.491 175.188 176.600 0.132 0.000 1.037 239 K CA -0.081 56.252 56.287 0.077 0.000 0.995 239 K CB 0.041 32.562 32.500 0.036 0.000 0.938 239 K HN 0.681 nan 8.250 nan 0.000 0.475 240 F N 3.194 123.131 119.950 -0.020 0.000 2.499 240 F HA 0.246 4.774 4.527 0.001 0.000 0.333 240 F C -0.858 174.920 175.800 -0.037 0.000 1.138 240 F CA -0.432 57.557 58.000 -0.018 0.000 0.945 240 F CB 1.516 40.495 39.000 -0.035 0.000 1.181 240 F HN 0.359 nan 8.300 nan 0.000 0.435 241 S N 4.730 120.202 115.700 -0.380 0.000 2.489 241 S HA 0.508 4.979 4.470 0.001 0.000 0.277 241 S C -0.573 173.722 174.600 -0.508 0.000 1.230 241 S CA -0.666 57.305 58.200 -0.381 0.000 1.053 241 S CB 1.322 64.310 63.200 -0.353 0.000 0.955 241 S HN 0.404 nan 8.310 nan 0.000 0.488 242 V N 4.546 124.254 119.914 -0.344 0.000 2.370 242 V HA 0.258 4.379 4.120 0.001 0.000 0.279 242 V C -0.523 175.241 176.094 -0.551 0.000 1.029 242 V CA -0.320 61.831 62.300 -0.249 0.000 0.870 242 V CB 0.446 32.290 31.823 0.035 0.000 0.984 242 V HN 0.967 nan 8.190 nan 0.000 0.451 243 Y N 1.180 121.233 120.300 -0.412 0.000 2.445 243 Y HA 0.379 4.929 4.550 0.001 0.000 0.247 243 Y C 0.862 176.275 175.900 -0.812 0.000 1.129 243 Y CA -0.170 57.682 58.100 -0.412 0.000 1.251 243 Y CB 0.899 39.220 38.460 -0.233 0.000 1.176 243 Y HN 0.596 nan 8.280 nan 0.000 0.522 244 D N -1.187 118.604 120.400 -1.016 0.000 2.717 244 D HA 0.062 4.702 4.640 0.001 0.000 0.223 244 D C 0.314 176.172 176.300 -0.737 0.000 1.240 244 D CA -0.124 53.400 54.000 -0.793 0.000 0.801 244 D CB 2.853 43.481 40.800 -0.286 0.000 1.556 244 D HN -0.084 nan 8.370 nan 0.000 0.462 245 V N 3.180 122.860 119.914 -0.389 0.000 2.490 245 V HA -0.228 3.893 4.120 0.001 0.000 0.250 245 V C 2.165 178.222 176.094 -0.061 0.000 1.061 245 V CA 3.167 65.408 62.300 -0.100 0.000 1.064 245 V CB -0.402 31.350 31.823 -0.118 0.000 0.670 245 V HN 0.669 nan 8.190 nan 0.000 0.461 246 S N 1.743 117.395 115.700 -0.080 0.000 2.370 246 S HA -0.257 4.213 4.470 0.001 0.000 0.226 246 S C 1.867 176.478 174.600 0.019 0.000 1.033 246 S CA 1.922 60.116 58.200 -0.010 0.000 1.011 246 S CB -1.085 62.108 63.200 -0.011 0.000 0.852 246 S HN 0.863 nan 8.310 nan 0.000 0.457 247 I N -0.797 119.781 120.570 0.014 0.000 3.001 247 I HA 0.185 4.355 4.170 0.001 0.000 0.268 247 I C 1.861 178.022 176.117 0.074 0.000 1.267 247 I CA 0.933 62.272 61.300 0.066 0.000 1.472 247 I CB -0.477 37.603 38.000 0.133 0.000 1.089 247 I HN 0.174 nan 8.210 nan 0.000 0.468 248 L N 0.203 121.469 121.223 0.072 0.000 2.509 248 L HA 0.176 4.517 4.340 0.001 0.000 0.222 248 L C 2.320 179.261 176.870 0.119 0.000 1.123 248 L CA 0.357 55.267 54.840 0.116 0.000 0.856 248 L CB -0.246 41.907 42.059 0.156 0.000 0.985 248 L HN 0.259 nan 8.230 nan 0.000 0.456 249 I N 1.054 121.679 120.570 0.093 0.000 2.286 249 I HA -0.177 3.993 4.170 0.001 0.000 0.248 249 I C -0.469 175.705 176.117 0.095 0.000 1.115 249 I CA 1.261 62.616 61.300 0.091 0.000 1.392 249 I CB -0.897 37.150 38.000 0.078 0.000 1.065 249 I HN 0.256 nan 8.210 nan 0.000 0.418 250 P HA 0.049 nan 4.420 nan 0.000 0.249 250 P C 1.101 178.495 177.300 0.155 0.000 1.229 250 P CA 0.816 63.981 63.100 0.107 0.000 0.788 250 P CB 0.270 32.026 31.700 0.094 0.000 1.072 251 I N -1.331 119.347 120.570 0.181 0.000 3.565 251 I HA 0.227 4.397 4.170 0.001 0.000 0.287 251 I C 1.080 177.428 176.117 0.385 0.000 1.193 251 I CA -0.067 61.396 61.300 0.272 0.000 1.402 251 I CB 0.078 38.186 38.000 0.180 0.000 1.284 251 I HN -0.076 nan 8.210 nan 0.000 0.454 252 I N 1.181 121.912 120.570 0.269 0.000 2.378 252 I HA 0.449 4.620 4.170 0.001 0.000 0.291 252 I C 0.862 177.004 176.117 0.040 0.000 0.992 252 I CA -0.180 61.196 61.300 0.127 0.000 1.154 252 I CB 1.964 40.039 38.000 0.125 0.000 1.315 252 I HN 0.033 nan 8.210 nan 0.000 0.448 253 A N 7.910 130.705 122.820 -0.040 0.000 2.115 253 A HA 0.456 4.777 4.320 0.001 0.000 0.211 253 A C 0.306 177.887 177.584 -0.006 0.000 1.169 253 A CA 0.393 52.425 52.037 -0.009 0.000 0.787 253 A CB 0.244 19.232 19.000 -0.020 0.000 0.858 253 A HN 0.579 nan 8.150 nan 0.000 0.474 254 L N -0.101 121.119 121.223 -0.006 0.000 2.482 254 L HA 0.520 4.860 4.340 0.001 0.000 0.263 254 L C -1.065 175.939 176.870 0.223 0.000 0.957 254 L CA -0.278 54.612 54.840 0.084 0.000 0.836 254 L CB 2.207 44.310 42.059 0.074 0.000 1.324 254 L HN 0.197 nan 8.230 nan 0.000 0.406 255 M N 2.531 122.204 119.600 0.121 0.000 2.508 255 M HA 0.418 4.899 4.480 0.001 0.000 0.327 255 M C -0.452 175.797 176.300 -0.085 0.000 1.160 255 M CA -0.914 54.346 55.300 -0.066 0.000 0.980 255 M CB 2.769 35.277 32.600 -0.154 0.000 1.693 255 M HN 0.292 nan 8.290 nan 0.000 0.452 256 V N 3.350 122.966 119.914 -0.497 0.000 2.585 256 V HA -0.000 4.120 4.120 0.001 0.000 0.296 256 V C -0.802 175.180 176.094 -0.187 0.000 1.035 256 V CA 0.067 62.175 62.300 -0.321 0.000 1.084 256 V CB 0.316 31.787 31.823 -0.587 0.000 0.953 256 V HN 0.681 nan 8.190 nan 0.000 0.483 257 Y N 7.925 128.141 120.300 -0.140 0.000 2.802 257 Y HA 0.094 4.645 4.550 0.001 0.000 0.333 257 Y C 1.299 177.122 175.900 -0.129 0.000 1.244 257 Y CA 0.581 58.614 58.100 -0.112 0.000 1.558 257 Y CB 0.254 38.671 38.460 -0.073 0.000 1.233 257 Y HN 0.672 nan 8.280 nan 0.000 0.547 258 R N 3.687 123.887 120.500 -0.500 0.000 2.350 258 R HA 0.206 4.547 4.340 0.001 0.000 0.199 258 R C -0.283 175.795 176.300 -0.371 0.000 0.876 258 R CA 0.973 56.885 56.100 -0.314 0.000 1.062 258 R CB -0.171 29.961 30.300 -0.279 0.000 1.263 258 R HN 0.691 nan 8.270 nan 0.000 0.641 259 C N -1.501 117.411 119.300 -0.647 0.000 3.288 259 C HA 0.858 5.318 4.460 0.001 0.000 0.318 259 C C -0.078 174.568 174.990 -0.574 0.000 1.356 259 C CA -1.597 57.170 59.018 -0.418 0.000 1.359 259 C CB 1.126 28.736 27.740 -0.217 0.000 1.688 259 C HN 0.346 nan 8.230 nan 0.000 0.467 260 A N 2.047 124.765 122.820 -0.169 0.000 2.407 260 A HA 0.699 5.020 4.320 0.001 0.000 0.248 260 A C -2.246 175.291 177.584 -0.077 0.000 1.082 260 A CA -0.632 51.395 52.037 -0.018 0.000 0.785 260 A CB -0.488 18.563 19.000 0.085 0.000 1.020 260 A HN 0.833 nan 8.150 nan 0.000 0.489 261 P HA 0.264 nan 4.420 nan 0.000 0.276 261 P C -2.466 174.819 177.300 -0.025 0.000 1.235 261 P CA -0.999 62.074 63.100 -0.046 0.000 0.772 261 P CB -0.011 31.671 31.700 -0.031 0.000 0.871 262 P HA 0.228 nan 4.420 nan 0.000 0.270 262 P C -2.429 174.864 177.300 -0.011 0.000 1.223 262 P CA -1.231 61.860 63.100 -0.014 0.000 0.785 262 P CB -1.043 30.651 31.700 -0.010 0.000 0.923 263 P HA 0.051 nan 4.420 nan 0.000 0.266 263 P C -0.039 177.256 177.300 -0.009 0.000 1.195 263 P CA 0.326 63.422 63.100 -0.007 0.000 0.768 263 P CB 0.079 31.777 31.700 -0.004 0.000 0.838 264 S N 1.225 116.918 115.700 -0.012 0.000 2.576 264 S HA 0.147 4.617 4.470 0.001 0.000 0.272 264 S C 0.731 175.327 174.600 -0.007 0.000 1.352 264 S CA -0.458 57.733 58.200 -0.015 0.000 1.021 264 S CB -0.168 63.021 63.200 -0.019 0.000 0.887 264 S HN 0.726 nan 8.310 nan 0.000 0.542 265 S N 0.000 115.697 115.700 -0.005 0.000 2.498 265 S HA 0.000 4.471 4.470 0.001 0.000 0.327 265 S CA 0.000 58.200 58.200 0.000 0.000 1.107 265 S CB 0.000 63.201 63.200 0.002 0.000 0.593 265 S HN 0.000 nan 8.310 nan 0.000 0.517