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 2j8y_1_A DATA FIRST_RESID 10 DATA SEQUENCE TLPPERPLTN LQQQIQQLVS RQPNLTAGLY FFNLDSGASL NVGGDQVFPA DATA SEQUENCE ASTIKFPILV AFFKAVDEGR VTLQERLTMR PDLIAPEAGT LQYQKPNSQY DATA SEQUENCE AALEVAELMI TISDNTATNM IIDRLGGAAE LNQQFQEWGL ENTVINNPLP DATA SEQUENCE DMKGTNTTSP RDLATLMLKI GQGEILSPRS RDRLLDIMRR TVTNTLLPAG DATA SEQUENCE LGKGATIAHK TGDIGIVVGD AGMVDMPNGQ RYVAAMMVKR PYNDPRGSEL DATA SEQUENCE IRQVSRMVYQ AFEKL 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 10 T HA 0.000 nan 4.350 nan 0.000 0.228 10 T C 0.000 174.728 174.700 0.047 0.000 1.109 10 T CA 0.000 62.119 62.100 0.032 0.000 1.349 10 T CB 0.000 68.883 68.868 0.025 0.000 0.612 11 L N 6.530 127.794 121.223 0.070 0.000 2.295 11 L HA 0.704 5.043 4.340 -0.001 0.000 0.285 11 L C -1.791 175.159 176.870 0.132 0.000 1.035 11 L CA -1.566 53.346 54.840 0.119 0.000 0.806 11 L CB 1.041 43.192 42.059 0.154 0.000 1.214 11 L HN 0.563 nan 8.230 nan 0.000 0.426 12 P HA 0.283 nan 4.420 nan 0.000 0.273 12 P C -2.664 174.752 177.300 0.194 0.000 1.250 12 P CA -0.963 62.206 63.100 0.116 0.000 0.793 12 P CB -0.429 31.299 31.700 0.046 0.000 1.011 13 P HA 0.183 nan 4.420 nan 0.000 0.284 13 P C -0.360 177.074 177.300 0.224 0.000 1.253 13 P CA -0.325 62.867 63.100 0.154 0.000 0.800 13 P CB 0.593 32.348 31.700 0.092 0.000 0.961 14 E N 2.311 122.676 120.200 0.275 0.000 2.529 14 E HA -0.073 4.276 4.350 -0.001 0.000 0.259 14 E C -0.071 176.650 176.600 0.201 0.000 0.966 14 E CA 0.290 56.897 56.400 0.344 0.000 0.937 14 E CB 0.267 30.111 29.700 0.241 0.000 0.923 14 E HN 0.273 nan 8.360 nan 0.000 0.468 15 R N 5.595 126.201 120.500 0.176 0.000 2.576 15 R HA 0.272 4.611 4.340 -0.001 0.000 0.283 15 R C -2.638 173.713 176.300 0.085 0.000 1.493 15 R CA -2.061 54.098 56.100 0.098 0.000 1.170 15 R CB 1.044 31.378 30.300 0.057 0.000 1.189 15 R HN 0.349 nan 8.270 nan 0.000 0.542 16 P HA -0.018 nan 4.420 nan 0.000 0.263 16 P C -0.471 176.851 177.300 0.037 0.000 1.195 16 P CA 0.173 63.315 63.100 0.070 0.000 0.762 16 P CB 0.554 32.297 31.700 0.071 0.000 0.799 17 L N 3.684 124.919 121.223 0.019 0.000 2.462 17 L HA 0.046 4.385 4.340 -0.001 0.000 0.283 17 L C 1.451 178.310 176.870 -0.018 0.000 1.166 17 L CA -0.015 54.820 54.840 -0.009 0.000 0.964 17 L CB -0.643 41.394 42.059 -0.037 0.000 1.294 17 L HN 0.450 nan 8.230 nan 0.000 0.449 18 T N -0.297 114.254 114.554 -0.006 0.000 2.720 18 T HA -0.164 4.185 4.350 -0.001 0.000 0.268 18 T C 1.612 176.301 174.700 -0.018 0.000 1.037 18 T CA 1.471 63.568 62.100 -0.004 0.000 1.144 18 T CB -0.084 68.786 68.868 0.003 0.000 0.864 18 T HN 0.488 nan 8.240 nan 0.000 0.444 19 N N 1.023 119.706 118.700 -0.028 0.000 2.171 19 N HA 0.044 4.783 4.740 -0.001 0.000 0.184 19 N C 1.673 177.150 175.510 -0.056 0.000 1.021 19 N CA 0.455 53.483 53.050 -0.036 0.000 0.854 19 N CB -0.678 37.788 38.487 -0.036 0.000 0.994 19 N HN 0.196 nan 8.380 nan 0.000 0.426 20 L N 1.403 122.579 121.223 -0.080 0.000 2.046 20 L HA -0.096 4.243 4.340 -0.001 0.000 0.208 20 L C 2.180 178.984 176.870 -0.111 0.000 1.077 20 L CA 1.666 56.433 54.840 -0.121 0.000 0.747 20 L CB -0.745 41.205 42.059 -0.181 0.000 0.896 20 L HN 0.213 nan 8.230 nan 0.000 0.432 21 Q N -1.030 118.722 119.800 -0.080 0.000 2.084 21 Q HA -0.294 4.045 4.340 -0.001 0.000 0.202 21 Q C 2.336 178.317 176.000 -0.031 0.000 0.978 21 Q CA 2.079 57.852 55.803 -0.050 0.000 0.844 21 Q CB -0.123 28.605 28.738 -0.016 0.000 0.898 21 Q HN 0.699 nan 8.270 nan 0.000 0.426 22 Q N -0.224 119.559 119.800 -0.028 0.000 2.079 22 Q HA -0.227 4.112 4.340 -0.001 0.000 0.200 22 Q C 2.024 178.009 176.000 -0.026 0.000 0.974 22 Q CA 1.562 57.354 55.803 -0.018 0.000 0.840 22 Q CB 0.104 28.833 28.738 -0.015 0.000 0.898 22 Q HN 0.453 nan 8.270 nan 0.000 0.430 23 Q N 0.086 119.861 119.800 -0.042 0.000 2.030 23 Q HA -0.192 4.147 4.340 -0.001 0.000 0.204 23 Q C 2.137 178.109 176.000 -0.047 0.000 0.986 23 Q CA 1.790 57.564 55.803 -0.047 0.000 0.843 23 Q CB -0.158 28.540 28.738 -0.067 0.000 0.904 23 Q HN 0.469 nan 8.270 nan 0.000 0.420 24 I N 0.388 120.921 120.570 -0.061 0.000 2.179 24 I HA -0.316 3.853 4.170 -0.001 0.000 0.242 24 I C 2.603 178.709 176.117 -0.019 0.000 1.088 24 I CA 1.173 62.440 61.300 -0.056 0.000 1.357 24 I CB -0.280 37.670 38.000 -0.083 0.000 1.051 24 I HN 0.253 nan 8.210 nan 0.000 0.409 25 Q N 1.290 121.085 119.800 -0.008 0.000 2.061 25 Q HA -0.278 4.061 4.340 -0.001 0.000 0.204 25 Q C 2.092 178.098 176.000 0.009 0.000 0.984 25 Q CA 1.944 57.754 55.803 0.012 0.000 0.846 25 Q CB -0.319 28.429 28.738 0.016 0.000 0.902 25 Q HN 0.488 nan 8.270 nan 0.000 0.421 26 Q N -0.707 119.092 119.800 -0.001 0.000 2.170 26 Q HA -0.120 4.219 4.340 -0.001 0.000 0.203 26 Q C 2.005 178.005 176.000 -0.001 0.000 0.976 26 Q CA 1.329 57.131 55.803 -0.001 0.000 0.858 26 Q CB -0.187 28.546 28.738 -0.008 0.000 0.907 26 Q HN 0.408 nan 8.270 nan 0.000 0.433 27 L N 0.125 121.344 121.223 -0.006 0.000 2.072 27 L HA -0.112 4.227 4.340 -0.001 0.000 0.205 27 L C 2.164 179.038 176.870 0.006 0.000 1.079 27 L CA 1.307 56.144 54.840 -0.006 0.000 0.752 27 L CB -0.395 41.653 42.059 -0.018 0.000 0.906 27 L HN 0.196 nan 8.230 nan 0.000 0.436 28 V N -2.261 117.662 119.914 0.015 0.000 2.407 28 V HA -0.107 4.012 4.120 -0.001 0.000 0.245 28 V C 2.480 178.594 176.094 0.032 0.000 1.041 28 V CA 1.695 64.013 62.300 0.030 0.000 1.040 28 V CB -1.246 30.604 31.823 0.046 0.000 0.671 28 V HN 0.656 nan 8.190 nan 0.000 0.455 29 S N 2.449 118.166 115.700 0.028 0.000 2.423 29 S HA -0.204 4.266 4.470 -0.001 0.000 0.231 29 S C 2.116 176.729 174.600 0.021 0.000 1.014 29 S CA 1.211 59.428 58.200 0.027 0.000 0.965 29 S CB -0.819 62.395 63.200 0.024 0.000 0.785 29 S HN 0.888 nan 8.310 nan 0.000 0.495 30 R N 0.730 121.240 120.500 0.016 0.000 2.313 30 R HA 0.125 4.464 4.340 -0.001 0.000 0.199 30 R C -0.198 176.111 176.300 0.015 0.000 0.958 30 R CA 0.065 56.173 56.100 0.013 0.000 1.047 30 R CB -0.210 30.095 30.300 0.007 0.000 0.955 30 R HN 0.368 nan 8.270 nan 0.000 0.481 31 Q N 3.045 122.856 119.800 0.019 0.000 2.349 31 Q HA 0.306 4.645 4.340 -0.001 0.000 0.254 31 Q C -2.227 173.787 176.000 0.024 0.000 0.980 31 Q CA -2.225 53.590 55.803 0.021 0.000 0.924 31 Q CB 1.478 30.231 28.738 0.024 0.000 1.209 31 Q HN 0.205 nan 8.270 nan 0.000 0.445 32 P HA 0.014 nan 4.420 nan 0.000 0.268 32 P C -0.498 176.818 177.300 0.027 0.000 1.205 32 P CA 0.125 63.238 63.100 0.022 0.000 0.771 32 P CB 0.457 32.168 31.700 0.019 0.000 0.858 33 N N -0.923 117.795 118.700 0.029 0.000 2.800 33 N HA -0.167 4.572 4.740 -0.001 0.000 0.250 33 N C -0.537 174.998 175.510 0.042 0.000 1.078 33 N CA 0.311 53.381 53.050 0.034 0.000 0.804 33 N CB -1.527 36.980 38.487 0.032 0.000 1.135 33 N HN 0.396 nan 8.380 nan 0.000 0.565 34 L N 0.388 121.638 121.223 0.045 0.000 2.329 34 L HA 0.540 4.879 4.340 -0.001 0.000 0.279 34 L C 0.045 176.960 176.870 0.075 0.000 1.014 34 L CA -0.503 54.373 54.840 0.059 0.000 0.814 34 L CB 1.932 44.022 42.059 0.052 0.000 1.257 34 L HN -0.053 nan 8.230 nan 0.000 0.424 35 T N 2.265 116.885 114.554 0.110 0.000 2.833 35 T HA 0.625 4.974 4.350 -0.001 0.000 0.297 35 T C -0.274 174.586 174.700 0.268 0.000 1.015 35 T CA -0.432 61.757 62.100 0.149 0.000 0.963 35 T CB 1.531 70.462 68.868 0.106 0.000 0.955 35 T HN 0.661 nan 8.240 nan 0.000 0.449 36 A N 2.528 125.486 122.820 0.230 0.000 2.340 36 A HA 0.960 5.280 4.320 -0.001 0.000 0.331 36 A C 0.206 177.946 177.584 0.259 0.000 1.140 36 A CA -0.817 51.340 52.037 0.199 0.000 0.801 36 A CB 1.366 20.424 19.000 0.097 0.000 1.234 36 A HN 0.932 nan 8.150 nan 0.000 0.469 37 G N 0.305 109.145 108.800 0.067 0.000 2.662 37 G HA2 0.705 4.665 3.960 -0.001 0.000 0.302 37 G HA3 0.705 4.665 3.960 -0.001 0.000 0.302 37 G C -1.180 173.698 174.900 -0.036 0.000 1.389 37 G CA -0.414 44.734 45.100 0.080 0.000 0.998 37 G HN 1.628 nan 8.290 nan 0.000 0.502 38 L N -0.303 120.984 121.223 0.107 0.000 2.506 38 L HA 0.877 5.216 4.340 -0.001 0.000 0.257 38 L C -1.704 175.339 176.870 0.288 0.000 0.964 38 L CA -1.398 53.539 54.840 0.163 0.000 0.836 38 L CB 2.193 44.414 42.059 0.271 0.000 1.384 38 L HN 0.511 nan 8.230 nan 0.000 0.410 39 Y N 2.063 122.419 120.300 0.093 0.000 2.361 39 Y HA 0.797 5.347 4.550 -0.001 0.000 0.328 39 Y C -2.008 173.940 175.900 0.081 0.000 1.044 39 Y CA -0.850 57.340 58.100 0.150 0.000 1.085 39 Y CB 1.674 40.182 38.460 0.080 0.000 1.194 39 Y HN 0.583 nan 8.280 nan 0.000 0.438 40 F N 6.578 126.284 119.950 -0.407 0.000 2.551 40 F HA 0.605 5.131 4.527 -0.001 0.000 0.316 40 F C -1.263 174.368 175.800 -0.283 0.000 1.089 40 F CA -1.254 56.642 58.000 -0.172 0.000 0.915 40 F CB 1.909 40.889 39.000 -0.033 0.000 1.186 40 F HN 0.380 nan 8.300 nan 0.000 0.456 41 F N 3.241 123.210 119.950 0.032 0.000 2.573 41 F HA 0.376 4.903 4.527 -0.001 0.000 0.316 41 F C -0.909 174.958 175.800 0.112 0.000 1.148 41 F CA -0.787 57.233 58.000 0.034 0.000 0.940 41 F CB 1.160 40.215 39.000 0.091 0.000 1.214 41 F HN 0.431 nan 8.300 nan 0.000 0.448 42 N N 6.052 124.342 118.700 -0.683 0.000 2.408 42 N HA 0.142 4.881 4.740 -0.001 0.000 0.257 42 N C 0.567 175.523 175.510 -0.923 0.000 1.064 42 N CA -0.076 52.529 53.050 -0.741 0.000 0.952 42 N CB 1.275 39.182 38.487 -0.967 0.000 1.093 42 N HN 0.803 nan 8.380 nan 0.000 0.490 43 L N 3.078 124.012 121.223 -0.483 0.000 2.275 43 L HA -0.068 4.271 4.340 -0.001 0.000 0.215 43 L C 1.771 178.510 176.870 -0.218 0.000 1.119 43 L CA 1.186 55.870 54.840 -0.259 0.000 0.790 43 L CB -0.120 41.919 42.059 -0.033 0.000 0.919 43 L HN 0.556 nan 8.230 nan 0.000 0.443 44 D N -1.570 118.674 120.400 -0.260 0.000 2.197 44 D HA -0.035 4.604 4.640 -0.001 0.000 0.212 44 D C 2.189 178.372 176.300 -0.194 0.000 0.963 44 D CA 1.558 55.446 54.000 -0.186 0.000 0.864 44 D CB 0.166 40.864 40.800 -0.169 0.000 1.009 44 D HN 0.383 nan 8.370 nan 0.000 0.479 45 S N -0.738 114.795 115.700 -0.278 0.000 2.486 45 S HA 0.246 4.715 4.470 -0.001 0.000 0.220 45 S C 1.847 176.330 174.600 -0.195 0.000 1.011 45 S CA 0.931 59.002 58.200 -0.214 0.000 0.921 45 S CB 0.771 63.834 63.200 -0.228 0.000 0.785 45 S HN 0.304 nan 8.310 nan 0.000 0.517 46 G N 1.382 109.981 108.800 -0.336 0.000 2.179 46 G HA2 -0.167 3.792 3.960 -0.001 0.000 0.260 46 G HA3 -0.167 3.792 3.960 -0.001 0.000 0.260 46 G C 0.346 175.140 174.900 -0.177 0.000 0.977 46 G CA 0.011 44.957 45.100 -0.255 0.000 0.641 46 G HN 1.435 nan 8.290 nan 0.000 0.533 47 A N 0.427 123.120 122.820 -0.212 0.000 2.561 47 A HA 0.525 4.844 4.320 -0.001 0.000 0.251 47 A C 0.935 178.528 177.584 0.015 0.000 1.062 47 A CA 1.469 53.475 52.037 -0.051 0.000 0.761 47 A CB -0.028 18.988 19.000 0.028 0.000 0.986 47 A HN 2.057 nan 8.150 nan 0.000 0.510 48 S N 2.343 118.106 115.700 0.105 0.000 2.566 48 S HA 0.823 5.292 4.470 -0.001 0.000 0.298 48 S C -0.754 173.868 174.600 0.036 0.000 1.083 48 S CA -0.830 57.439 58.200 0.116 0.000 0.978 48 S CB 1.397 64.739 63.200 0.236 0.000 1.073 48 S HN 0.616 nan 8.310 nan 0.000 0.491 49 L N 2.221 123.425 121.223 -0.031 0.000 2.409 49 L HA 0.587 4.927 4.340 -0.001 0.000 0.272 49 L C -0.826 176.078 176.870 0.057 0.000 0.980 49 L CA -0.665 54.173 54.840 -0.004 0.000 0.826 49 L CB 1.954 43.969 42.059 -0.074 0.000 1.268 49 L HN 0.721 nan 8.230 nan 0.000 0.407 50 N N 2.835 121.624 118.700 0.149 0.000 2.617 50 N HA 0.318 5.057 4.740 -0.001 0.000 0.263 50 N C -1.559 174.057 175.510 0.177 0.000 1.074 50 N CA -0.200 53.008 53.050 0.263 0.000 0.841 50 N CB 1.861 40.550 38.487 0.336 0.000 1.221 50 N HN 0.246 nan 8.380 nan 0.000 0.529 51 V N 2.019 122.033 119.914 0.168 0.000 2.275 51 V HA 0.472 4.591 4.120 -0.001 0.000 0.272 51 V C 1.249 177.437 176.094 0.157 0.000 1.028 51 V CA -0.245 62.133 62.300 0.130 0.000 0.810 51 V CB 0.716 32.594 31.823 0.093 0.000 1.043 51 V HN 0.795 nan 8.190 nan 0.000 0.453 52 G N 3.899 112.793 108.800 0.157 0.000 2.225 52 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.267 52 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.267 52 G C 1.024 176.058 174.900 0.224 0.000 1.024 52 G CA 0.502 45.714 45.100 0.187 0.000 0.784 52 G HN 1.112 nan 8.290 nan 0.000 0.507 53 G N -0.561 108.364 108.800 0.210 0.000 2.509 53 G HA2 0.030 3.989 3.960 -0.001 0.000 0.218 53 G HA3 0.030 3.989 3.960 -0.001 0.000 0.218 53 G C 1.078 176.057 174.900 0.131 0.000 1.124 53 G CA 1.202 46.426 45.100 0.206 0.000 0.776 53 G HN 0.524 nan 8.290 nan 0.000 0.547 54 D N 0.053 120.524 120.400 0.117 0.000 2.340 54 D HA 0.039 4.678 4.640 -0.001 0.000 0.220 54 D C 0.902 177.263 176.300 0.102 0.000 1.039 54 D CA 0.219 54.262 54.000 0.072 0.000 0.866 54 D CB 0.377 41.202 40.800 0.042 0.000 0.913 54 D HN 0.410 nan 8.370 nan 0.000 0.523 55 Q N 0.731 120.636 119.800 0.175 0.000 2.299 55 Q HA 0.283 4.622 4.340 -0.001 0.000 0.246 55 Q C -0.155 175.952 176.000 0.178 0.000 0.935 55 Q CA -0.333 55.548 55.803 0.130 0.000 0.887 55 Q CB 2.738 31.536 28.738 0.100 0.000 1.223 55 Q HN -0.088 nan 8.270 nan 0.000 0.439 56 V N 3.174 123.096 119.914 0.013 0.000 2.498 56 V HA 0.408 4.527 4.120 -0.001 0.000 0.279 56 V C -1.245 174.791 176.094 -0.097 0.000 1.048 56 V CA -0.007 62.321 62.300 0.047 0.000 0.967 56 V CB 0.071 31.900 31.823 0.009 0.000 0.988 56 V HN 0.551 nan 8.190 nan 0.000 0.473 57 F N 5.466 125.426 119.950 0.018 0.000 2.593 57 F HA 0.642 5.168 4.527 -0.002 0.000 0.320 57 F C -2.193 173.618 175.800 0.018 0.000 1.060 57 F CA -2.480 55.531 58.000 0.019 0.000 0.940 57 F CB 1.975 40.988 39.000 0.022 0.000 1.268 57 F HN 0.354 nan 8.300 nan 0.000 0.475 58 P HA 0.088 nan 4.420 nan 0.000 0.264 58 P C -0.224 177.162 177.300 0.142 0.000 1.193 58 P CA 0.347 63.525 63.100 0.129 0.000 0.763 58 P CB 0.837 32.596 31.700 0.099 0.000 0.810 59 A N 4.496 127.375 122.820 0.098 0.000 1.968 59 A HA 0.238 4.557 4.320 -0.001 0.000 0.217 59 A C 1.247 178.864 177.584 0.054 0.000 1.169 59 A CA 1.517 53.598 52.037 0.073 0.000 0.638 59 A CB -1.244 17.787 19.000 0.052 0.000 0.812 59 A HN 0.714 nan 8.150 nan 0.000 0.446 60 A N -1.617 121.233 122.820 0.051 0.000 5.813 60 A HA -0.243 4.076 4.320 -0.001 0.000 0.291 60 A C 1.452 179.054 177.584 0.031 0.000 1.970 60 A CA 1.312 53.370 52.037 0.035 0.000 0.717 60 A CB -1.847 17.168 19.000 0.025 0.000 1.222 60 A HN 1.005 nan 8.150 nan 0.000 0.377 61 S N 0.250 115.963 115.700 0.022 0.000 2.555 61 S HA 0.019 4.488 4.470 -0.001 0.000 0.230 61 S C 1.873 176.493 174.600 0.033 0.000 0.978 61 S CA 1.772 59.985 58.200 0.022 0.000 0.934 61 S CB -0.746 62.460 63.200 0.010 0.000 0.766 61 S HN 1.592 nan 8.310 nan 0.000 0.533 62 T N 0.110 114.686 114.554 0.037 0.000 2.962 62 T HA 0.002 4.351 4.350 -0.001 0.000 0.270 62 T C 1.582 176.327 174.700 0.076 0.000 1.088 62 T CA 0.531 62.666 62.100 0.059 0.000 1.127 62 T CB -0.502 68.395 68.868 0.049 0.000 0.883 62 T HN 0.311 nan 8.240 nan 0.000 0.493 63 I N 1.193 121.787 120.570 0.039 0.000 2.700 63 I HA -0.035 4.134 4.170 -0.001 0.000 0.261 63 I C 2.143 178.280 176.117 0.032 0.000 1.219 63 I CA 1.120 62.423 61.300 0.005 0.000 1.463 63 I CB -0.239 37.776 38.000 0.025 0.000 1.092 63 I HN 0.179 nan 8.210 nan 0.000 0.452 64 K N -0.622 119.819 120.400 0.069 0.000 2.283 64 K HA -0.170 4.149 4.320 -0.001 0.000 0.202 64 K C 1.925 178.611 176.600 0.144 0.000 1.048 64 K CA 1.192 57.529 56.287 0.083 0.000 0.948 64 K CB -0.320 32.211 32.500 0.052 0.000 0.742 64 K HN 0.337 nan 8.250 nan 0.000 0.458 65 F N 2.719 122.666 119.950 -0.004 0.000 2.084 65 F HA -0.018 4.508 4.527 -0.001 0.000 0.296 65 F C -1.310 174.510 175.800 0.033 0.000 1.111 65 F CA 0.208 58.211 58.000 0.004 0.000 1.224 65 F CB -1.329 37.657 39.000 -0.023 0.000 0.991 65 F HN -0.095 nan 8.300 nan 0.000 0.471 66 P HA -0.197 nan 4.420 nan 0.000 0.216 66 P C 2.116 179.501 177.300 0.143 0.000 1.153 66 P CA 2.241 65.118 63.100 -0.372 0.000 0.858 66 P CB -0.208 31.020 31.700 -0.788 0.000 0.789 67 I N -1.754 118.930 120.570 0.191 0.000 2.286 67 I HA -0.217 3.952 4.170 -0.001 0.000 0.248 67 I C 2.268 178.537 176.117 0.254 0.000 1.115 67 I CA 0.899 62.378 61.300 0.299 0.000 1.392 67 I CB -0.687 37.433 38.000 0.200 0.000 1.065 67 I HN -0.088 nan 8.210 nan 0.000 0.418 68 L N 0.522 121.866 121.223 0.201 0.000 2.012 68 L HA -0.190 4.149 4.340 -0.001 0.000 0.210 68 L C 2.483 179.566 176.870 0.355 0.000 1.073 68 L CA 1.822 56.805 54.840 0.239 0.000 0.748 68 L CB -0.446 41.780 42.059 0.279 0.000 0.891 68 L HN 0.004 nan 8.230 nan 0.000 0.431 69 V N -0.042 120.032 119.914 0.267 0.000 2.287 69 V HA -0.335 3.784 4.120 -0.001 0.000 0.248 69 V C 2.788 179.099 176.094 0.361 0.000 1.053 69 V CA 1.764 64.183 62.300 0.197 0.000 1.027 69 V CB -1.630 30.041 31.823 -0.253 0.000 0.646 69 V HN 0.607 nan 8.190 nan 0.000 0.447 70 A N -0.295 122.856 122.820 0.553 0.000 1.908 70 A HA -0.269 4.050 4.320 -0.001 0.000 0.218 70 A C 2.114 179.868 177.584 0.284 0.000 1.181 70 A CA 2.194 54.530 52.037 0.498 0.000 0.627 70 A CB -0.767 18.467 19.000 0.390 0.000 0.818 70 A HN 0.544 nan 8.150 nan 0.000 0.445 71 F N -0.294 119.709 119.950 0.089 0.000 2.069 71 F HA -0.189 4.337 4.527 -0.002 0.000 0.298 71 F C 1.872 177.621 175.800 -0.086 0.000 1.113 71 F CA 1.902 59.855 58.000 -0.079 0.000 1.214 71 F CB -0.532 38.312 39.000 -0.260 0.000 0.978 71 F HN 0.205 nan 8.300 nan 0.000 0.474 72 F N 1.011 120.999 119.950 0.063 0.000 2.293 72 F HA -0.096 4.431 4.527 -0.000 0.000 0.300 72 F C 2.483 178.243 175.800 -0.066 0.000 1.086 72 F CA 1.541 59.505 58.000 -0.059 0.000 1.375 72 F CB -0.948 38.109 39.000 0.094 0.000 1.045 72 F HN 0.006 nan 8.300 nan 0.000 0.516 73 K N 0.557 121.063 120.400 0.176 0.000 2.026 73 K HA -0.178 4.141 4.320 -0.001 0.000 0.208 73 K C 2.303 178.931 176.600 0.047 0.000 1.048 73 K CA 1.337 57.709 56.287 0.142 0.000 0.929 73 K CB -0.318 32.336 32.500 0.257 0.000 0.713 73 K HN 0.181 nan 8.250 nan 0.000 0.439 74 A N 0.887 123.691 122.820 -0.026 0.000 1.883 74 A HA -0.121 4.198 4.320 -0.001 0.000 0.217 74 A C 2.273 179.775 177.584 -0.138 0.000 1.186 74 A CA 1.779 53.761 52.037 -0.090 0.000 0.624 74 A CB -0.751 18.173 19.000 -0.126 0.000 0.822 74 A HN 0.188 nan 8.150 nan 0.000 0.444 75 V N 0.731 120.500 119.914 -0.243 0.000 2.255 75 V HA -0.300 3.819 4.120 -0.001 0.000 0.247 75 V C 2.258 178.323 176.094 -0.049 0.000 1.051 75 V CA 2.422 64.611 62.300 -0.184 0.000 1.018 75 V CB -0.950 30.740 31.823 -0.223 0.000 0.641 75 V HN 0.502 nan 8.190 nan 0.000 0.445 76 D N 0.043 120.444 120.400 0.002 0.000 2.133 76 D HA -0.176 4.463 4.640 -0.001 0.000 0.195 76 D C 1.993 178.297 176.300 0.007 0.000 0.997 76 D CA 1.423 55.435 54.000 0.020 0.000 0.840 76 D CB -0.223 40.601 40.800 0.040 0.000 0.947 76 D HN 0.612 nan 8.370 nan 0.000 0.452 77 E N -0.677 119.523 120.200 0.000 0.000 2.437 77 E HA 0.269 4.618 4.350 -0.001 0.000 0.189 77 E C 1.085 177.677 176.600 -0.013 0.000 1.054 77 E CA 0.229 56.629 56.400 -0.001 0.000 0.874 77 E CB 0.342 30.046 29.700 0.006 0.000 1.011 77 E HN 0.251 nan 8.360 nan 0.000 0.474 78 G N 1.975 110.762 108.800 -0.022 0.000 2.155 78 G HA2 -0.375 3.584 3.960 -0.001 0.000 0.257 78 G HA3 -0.375 3.584 3.960 -0.001 0.000 0.257 78 G C 0.958 175.841 174.900 -0.028 0.000 0.983 78 G CA 0.617 45.703 45.100 -0.022 0.000 0.676 78 G HN 0.305 nan 8.290 nan 0.000 0.528 79 R N -1.259 119.217 120.500 -0.041 0.000 2.223 79 R HA 0.418 4.757 4.340 -0.001 0.000 0.198 79 R C 0.679 176.949 176.300 -0.050 0.000 0.984 79 R CA 0.879 56.956 56.100 -0.039 0.000 1.018 79 R CB 0.650 30.928 30.300 -0.036 0.000 0.945 79 R HN 0.342 nan 8.270 nan 0.000 0.479 80 V N 0.043 119.905 119.914 -0.087 0.000 2.876 80 V HA 0.323 4.442 4.120 -0.001 0.000 0.312 80 V C -0.245 175.788 176.094 -0.100 0.000 1.085 80 V CA -0.750 61.489 62.300 -0.101 0.000 0.945 80 V CB 2.363 34.066 31.823 -0.199 0.000 1.017 80 V HN -0.026 nan 8.190 nan 0.000 0.428 81 T N 3.062 117.591 114.554 -0.043 0.000 2.918 81 T HA 0.404 4.753 4.350 -0.001 0.000 0.286 81 T C 0.656 175.375 174.700 0.033 0.000 1.026 81 T CA -0.407 61.687 62.100 -0.011 0.000 1.031 81 T CB 1.570 70.445 68.868 0.012 0.000 1.046 81 T HN 0.352 nan 8.240 nan 0.000 0.479 82 L N 2.117 123.378 121.223 0.065 0.000 2.131 82 L HA -0.034 4.305 4.340 -0.001 0.000 0.210 82 L C 2.167 179.116 176.870 0.132 0.000 1.092 82 L CA 1.874 56.801 54.840 0.145 0.000 0.759 82 L CB -0.819 41.331 42.059 0.151 0.000 0.903 82 L HN 0.640 nan 8.230 nan 0.000 0.435 83 Q N -0.782 119.070 119.800 0.087 0.000 2.384 83 Q HA 0.052 4.391 4.340 -0.001 0.000 0.207 83 Q C 0.394 176.429 176.000 0.058 0.000 0.904 83 Q CA -0.106 55.738 55.803 0.069 0.000 0.933 83 Q CB -0.120 28.648 28.738 0.051 0.000 1.077 83 Q HN 0.573 nan 8.270 nan 0.000 0.522 84 E N 1.468 121.704 120.200 0.060 0.000 2.415 84 E HA 0.060 4.409 4.350 -0.001 0.000 0.262 84 E C -0.428 176.203 176.600 0.052 0.000 1.038 84 E CA -0.344 56.084 56.400 0.047 0.000 0.921 84 E CB 0.633 30.358 29.700 0.042 0.000 0.950 84 E HN -0.087 nan 8.360 nan 0.000 0.438 85 R N 3.076 123.595 120.500 0.031 0.000 2.267 85 R HA 0.274 4.613 4.340 -0.001 0.000 0.319 85 R C -0.286 176.036 176.300 0.036 0.000 1.067 85 R CA -0.331 55.782 56.100 0.022 0.000 0.936 85 R CB 0.269 30.562 30.300 -0.012 0.000 1.006 85 R HN 0.552 nan 8.270 nan 0.000 0.452 86 L N 2.189 123.451 121.223 0.064 0.000 2.325 86 L HA 0.379 4.718 4.340 -0.001 0.000 0.279 86 L C 0.506 177.430 176.870 0.090 0.000 1.054 86 L CA -0.585 54.301 54.840 0.078 0.000 0.804 86 L CB 1.614 43.729 42.059 0.093 0.000 1.200 86 L HN 0.398 nan 8.230 nan 0.000 0.436 87 T N 3.401 117.997 114.554 0.069 0.000 2.767 87 T HA 0.256 4.605 4.350 -0.001 0.000 0.288 87 T C 0.228 174.983 174.700 0.091 0.000 0.963 87 T CA -0.307 61.834 62.100 0.068 0.000 1.019 87 T CB 1.038 69.926 68.868 0.033 0.000 0.923 87 T HN 0.505 nan 8.240 nan 0.000 0.468 88 M N 5.299 124.983 119.600 0.139 0.000 3.237 88 M HA 0.172 4.652 4.480 -0.001 0.000 0.266 88 M C 0.179 176.515 176.300 0.060 0.000 1.456 88 M CA -0.316 55.049 55.300 0.108 0.000 1.593 88 M CB -0.378 32.320 32.600 0.163 0.000 1.129 88 M HN 0.418 nan 8.290 nan 0.000 0.547 89 R N 3.074 123.596 120.500 0.037 0.000 2.643 89 R HA 0.116 4.455 4.340 -0.001 0.000 0.270 89 R C -1.746 174.562 176.300 0.013 0.000 1.061 89 R CA -1.379 54.734 56.100 0.022 0.000 1.107 89 R CB -0.248 30.061 30.300 0.016 0.000 0.999 89 R HN 0.368 nan 8.270 nan 0.000 0.460 90 P HA -0.271 nan 4.420 nan 0.000 0.218 90 P C 0.612 177.910 177.300 -0.004 0.000 1.152 90 P CA 1.645 64.746 63.100 0.002 0.000 0.857 90 P CB 0.025 31.727 31.700 0.003 0.000 0.787 91 D N -1.231 119.168 120.400 -0.002 0.000 2.363 91 D HA -0.068 4.571 4.640 -0.001 0.000 0.220 91 D C 1.509 177.805 176.300 -0.007 0.000 0.994 91 D CA 0.644 54.642 54.000 -0.004 0.000 0.890 91 D CB -0.441 40.357 40.800 -0.002 0.000 0.906 91 D HN 0.260 nan 8.370 nan 0.000 0.530 92 L N 0.178 121.396 121.223 -0.007 0.000 2.590 92 L HA 0.270 4.609 4.340 -0.001 0.000 0.227 92 L C 1.080 177.935 176.870 -0.025 0.000 1.099 92 L CA -0.177 54.656 54.840 -0.012 0.000 0.872 92 L CB 0.287 42.343 42.059 -0.005 0.000 1.088 92 L HN -0.143 nan 8.230 nan 0.000 0.479 93 I N 1.237 121.790 120.570 -0.028 0.000 2.598 93 I HA 0.136 4.305 4.170 -0.001 0.000 0.284 93 I C 0.479 176.564 176.117 -0.052 0.000 1.140 93 I CA 0.108 61.379 61.300 -0.049 0.000 1.420 93 I CB 0.691 38.662 38.000 -0.049 0.000 1.387 93 I HN 0.024 nan 8.210 nan 0.000 0.553 94 A N 9.168 131.948 122.820 -0.068 0.000 2.413 94 A HA 0.868 5.187 4.320 -0.001 0.000 0.307 94 A C -2.465 175.069 177.584 -0.083 0.000 1.087 94 A CA -1.472 50.529 52.037 -0.059 0.000 0.750 94 A CB 1.390 20.363 19.000 -0.045 0.000 1.296 94 A HN 0.466 nan 8.150 nan 0.000 0.423 95 P HA 0.340 nan 4.420 nan 0.000 0.307 95 P C -0.294 176.974 177.300 -0.053 0.000 1.306 95 P CA 0.191 63.251 63.100 -0.067 0.000 0.742 95 P CB 0.370 32.050 31.700 -0.033 0.000 1.349 96 E N -2.597 117.587 120.200 -0.027 0.000 3.148 96 E HA -0.242 4.107 4.350 -0.001 0.000 0.288 96 E C 0.355 176.951 176.600 -0.006 0.000 1.422 96 E CA 1.340 57.739 56.400 -0.000 0.000 1.799 96 E CB -2.257 27.448 29.700 0.009 0.000 1.952 96 E HN 0.735 nan 8.360 nan 0.000 0.525 97 A N 1.277 124.096 122.820 -0.001 0.000 2.462 97 A HA 0.514 4.834 4.320 -0.001 0.000 0.243 97 A C 0.724 178.296 177.584 -0.020 0.000 1.076 97 A CA 1.325 53.364 52.037 0.004 0.000 0.773 97 A CB 0.423 19.424 19.000 0.003 0.000 1.010 97 A HN 1.429 nan 8.150 nan 0.000 0.493 98 G N 0.093 108.895 108.800 0.003 0.000 2.326 98 G HA2 0.379 4.338 3.960 -0.001 0.000 0.413 98 G HA3 0.379 4.338 3.960 -0.001 0.000 0.413 98 G C 0.109 175.034 174.900 0.041 0.000 1.444 98 G CA 0.483 45.572 45.100 -0.018 0.000 1.002 98 G HN 1.659 nan 8.290 nan 0.000 0.649 99 T N -1.139 113.436 114.554 0.037 0.000 2.990 99 T HA 0.245 4.594 4.350 -0.001 0.000 0.249 99 T C 2.380 177.112 174.700 0.054 0.000 1.039 99 T CA 0.886 63.078 62.100 0.153 0.000 1.036 99 T CB -0.007 68.914 68.868 0.088 0.000 0.994 99 T HN 0.414 nan 8.240 nan 0.000 0.489 100 L N 1.704 122.857 121.223 -0.117 0.000 2.201 100 L HA -0.078 4.261 4.340 -0.001 0.000 0.212 100 L C 3.109 179.878 176.870 -0.169 0.000 1.105 100 L CA 1.507 56.219 54.840 -0.214 0.000 0.775 100 L CB -0.633 41.223 42.059 -0.338 0.000 0.913 100 L HN 0.514 nan 8.230 nan 0.000 0.440 101 Q N -0.605 119.036 119.800 -0.265 0.000 2.291 101 Q HA -0.222 4.117 4.340 -0.001 0.000 0.206 101 Q C 1.462 177.254 176.000 -0.347 0.000 0.976 101 Q CA 1.645 57.240 55.803 -0.347 0.000 0.875 101 Q CB -0.413 28.036 28.738 -0.481 0.000 0.927 101 Q HN 0.478 nan 8.270 nan 0.000 0.450 102 Y N 0.899 121.189 120.300 -0.016 0.000 2.523 102 Y HA 0.154 4.704 4.550 0.001 0.000 0.279 102 Y C 1.014 176.924 175.900 0.018 0.000 1.139 102 Y CA -0.074 58.026 58.100 0.001 0.000 1.296 102 Y CB 0.209 38.667 38.460 -0.002 0.000 1.045 102 Y HN 0.075 nan 8.280 nan 0.000 0.538 103 Q N 0.955 120.835 119.800 0.133 0.000 2.317 103 Q HA 0.139 4.478 4.340 -0.001 0.000 0.229 103 Q C 0.020 176.086 176.000 0.110 0.000 0.984 103 Q CA -0.394 55.493 55.803 0.140 0.000 0.911 103 Q CB 0.707 29.564 28.738 0.198 0.000 1.217 103 Q HN 0.217 nan 8.270 nan 0.000 0.501 104 K N 2.019 122.485 120.400 0.110 0.000 2.451 104 K HA 0.112 4.431 4.320 -0.001 0.000 0.280 104 K C -2.184 174.462 176.600 0.077 0.000 1.020 104 K CA -1.219 55.114 56.287 0.076 0.000 1.008 104 K CB -0.187 32.348 32.500 0.058 0.000 0.917 104 K HN 0.271 nan 8.250 nan 0.000 0.478 105 P HA -0.028 nan 4.420 nan 0.000 0.266 105 P C -0.516 176.809 177.300 0.042 0.000 1.195 105 P CA 0.172 63.299 63.100 0.044 0.000 0.768 105 P CB 0.420 32.135 31.700 0.025 0.000 0.838 106 N N -1.662 117.067 118.700 0.047 0.000 2.828 106 N HA -0.141 4.598 4.740 -0.001 0.000 0.248 106 N C -0.064 175.458 175.510 0.019 0.000 1.044 106 N CA 1.237 54.306 53.050 0.033 0.000 0.851 106 N CB -1.790 36.707 38.487 0.016 0.000 1.136 106 N HN 0.625 nan 8.380 nan 0.000 0.572 107 S N -0.263 115.460 115.700 0.039 0.000 2.614 107 S HA 0.459 4.928 4.470 -0.001 0.000 0.265 107 S C 0.211 174.738 174.600 -0.122 0.000 1.303 107 S CA -0.341 57.830 58.200 -0.047 0.000 1.000 107 S CB 2.041 65.230 63.200 -0.017 0.000 0.935 107 S HN 0.195 nan 8.310 nan 0.000 0.551 108 Q N 0.239 119.776 119.800 -0.438 0.000 2.413 108 Q HA 0.551 4.890 4.340 -0.001 0.000 0.276 108 Q C -1.821 173.644 176.000 -0.891 0.000 1.099 108 Q CA -0.629 54.938 55.803 -0.394 0.000 0.814 108 Q CB 2.025 30.652 28.738 -0.185 0.000 1.379 108 Q HN 0.794 nan 8.270 nan 0.000 0.436 109 Y N -0.657 119.646 120.300 0.005 0.000 2.504 109 Y HA 0.519 5.068 4.550 -0.002 0.000 0.344 109 Y C -0.230 175.676 175.900 0.010 0.000 1.023 109 Y CA -1.066 57.036 58.100 0.004 0.000 1.020 109 Y CB 1.821 40.278 38.460 -0.005 0.000 1.282 109 Y HN 0.750 nan 8.280 nan 0.000 0.454 110 A N 1.235 124.136 122.820 0.134 0.000 2.498 110 A HA 0.461 4.780 4.320 -0.001 0.000 0.239 110 A C 1.312 178.960 177.584 0.108 0.000 1.068 110 A CA 0.384 52.482 52.037 0.101 0.000 0.766 110 A CB 0.001 19.053 19.000 0.087 0.000 1.003 110 A HN 1.128 nan 8.150 nan 0.000 0.497 111 A N 1.928 124.820 122.820 0.120 0.000 1.908 111 A HA -0.107 4.212 4.320 -0.001 0.000 0.218 111 A C 1.962 179.578 177.584 0.053 0.000 1.181 111 A CA 1.935 54.056 52.037 0.142 0.000 0.627 111 A CB -0.626 18.544 19.000 0.284 0.000 0.818 111 A HN 1.254 nan 8.150 nan 0.000 0.445 112 L N 0.140 121.447 121.223 0.139 0.000 2.046 112 L HA -0.163 4.176 4.340 -0.001 0.000 0.208 112 L C 2.319 179.178 176.870 -0.017 0.000 1.077 112 L CA 2.722 57.608 54.840 0.077 0.000 0.747 112 L CB -0.725 41.442 42.059 0.179 0.000 0.896 112 L HN 0.637 nan 8.230 nan 0.000 0.432 113 E N -0.967 119.248 120.200 0.024 0.000 2.070 113 E HA -0.228 4.121 4.350 -0.001 0.000 0.197 113 E C 2.035 178.602 176.600 -0.056 0.000 1.004 113 E CA 2.117 58.525 56.400 0.012 0.000 0.805 113 E CB -0.127 29.617 29.700 0.073 0.000 0.744 113 E HN 0.381 nan 8.360 nan 0.000 0.451 114 V N 1.200 121.067 119.914 -0.077 0.000 2.295 114 V HA -0.286 3.833 4.120 -0.001 0.000 0.246 114 V C 2.496 178.444 176.094 -0.244 0.000 1.049 114 V CA 1.906 64.119 62.300 -0.145 0.000 1.024 114 V CB -0.906 30.853 31.823 -0.105 0.000 0.648 114 V HN 0.500 nan 8.190 nan 0.000 0.447 115 A N -0.528 122.040 122.820 -0.420 0.000 1.902 115 A HA -0.248 4.071 4.320 -0.001 0.000 0.217 115 A C 2.187 179.603 177.584 -0.280 0.000 1.181 115 A CA 1.915 53.604 52.037 -0.581 0.000 0.623 115 A CB -0.484 17.727 19.000 -1.315 0.000 0.818 115 A HN 0.628 nan 8.150 nan 0.000 0.443 116 E N -0.227 119.873 120.200 -0.167 0.000 2.051 116 E HA -0.166 4.183 4.350 -0.001 0.000 0.192 116 E C 1.984 178.543 176.600 -0.068 0.000 0.991 116 E CA 1.230 57.593 56.400 -0.062 0.000 0.799 116 E CB -0.312 29.380 29.700 -0.013 0.000 0.748 116 E HN 0.628 nan 8.360 nan 0.000 0.449 117 L N 0.593 121.764 121.223 -0.088 0.000 2.083 117 L HA -0.195 4.144 4.340 -0.001 0.000 0.209 117 L C 2.732 179.553 176.870 -0.081 0.000 1.083 117 L CA 0.922 55.714 54.840 -0.081 0.000 0.752 117 L CB -0.352 41.646 42.059 -0.103 0.000 0.899 117 L HN 0.271 nan 8.230 nan 0.000 0.433 118 M N -0.469 119.070 119.600 -0.103 0.000 2.106 118 M HA -0.278 4.201 4.480 -0.001 0.000 0.259 118 M C 2.018 178.286 176.300 -0.055 0.000 1.068 118 M CA 1.934 57.183 55.300 -0.084 0.000 1.100 118 M CB 0.090 32.625 32.600 -0.109 0.000 1.351 118 M HN 0.138 nan 8.290 nan 0.000 0.404 119 I N -0.282 120.257 120.570 -0.052 0.000 2.512 119 I HA -0.115 4.054 4.170 -0.001 0.000 0.247 119 I C 2.640 178.723 176.117 -0.057 0.000 1.094 119 I CA 1.762 63.038 61.300 -0.039 0.000 1.427 119 I CB -1.668 36.322 38.000 -0.017 0.000 1.149 119 I HN 0.433 nan 8.210 nan 0.000 0.438 120 T N 0.406 114.930 114.554 -0.050 0.000 2.777 120 T HA -0.107 4.243 4.350 -0.001 0.000 0.266 120 T C 1.550 176.223 174.700 -0.045 0.000 1.040 120 T CA 1.398 63.467 62.100 -0.051 0.000 1.141 120 T CB -0.552 68.296 68.868 -0.033 0.000 0.868 120 T HN 0.494 nan 8.240 nan 0.000 0.444 121 I N -2.949 117.598 120.570 -0.038 0.000 4.147 121 I HA 0.545 4.714 4.170 -0.001 0.000 0.329 121 I C 0.649 176.750 176.117 -0.026 0.000 1.424 121 I CA -0.475 60.809 61.300 -0.026 0.000 1.127 121 I CB 0.293 38.283 38.000 -0.016 0.000 1.128 121 I HN 0.153 nan 8.210 nan 0.000 0.417 122 S N 2.563 118.242 115.700 -0.034 0.000 3.706 122 S HA -0.202 4.267 4.470 -0.001 0.000 0.363 122 S C 0.238 174.820 174.600 -0.030 0.000 0.999 122 S CA 0.858 59.040 58.200 -0.029 0.000 1.143 122 S CB -1.723 61.464 63.200 -0.021 0.000 0.902 122 S HN 0.808 nan 8.310 nan 0.000 0.476 123 D N 1.134 121.508 120.400 -0.044 0.000 2.346 123 D HA 0.124 4.763 4.640 -0.001 0.000 0.260 123 D C 1.335 177.600 176.300 -0.059 0.000 1.252 123 D CA -0.139 53.827 54.000 -0.057 0.000 0.895 123 D CB 0.285 41.038 40.800 -0.079 0.000 1.097 123 D HN 0.438 nan 8.370 nan 0.000 0.489 124 N N 2.340 121.009 118.700 -0.053 0.000 2.270 124 N HA -0.104 4.635 4.740 -0.001 0.000 0.181 124 N C 1.480 176.957 175.510 -0.054 0.000 1.016 124 N CA 0.811 53.835 53.050 -0.043 0.000 0.870 124 N CB 0.034 38.501 38.487 -0.034 0.000 0.979 124 N HN 0.424 nan 8.380 nan 0.000 0.431 125 T N 1.595 116.103 114.554 -0.077 0.000 2.643 125 T HA -0.082 4.267 4.350 -0.001 0.000 0.264 125 T C 2.098 176.748 174.700 -0.082 0.000 1.045 125 T CA 1.513 63.563 62.100 -0.083 0.000 1.155 125 T CB -0.454 68.346 68.868 -0.113 0.000 0.863 125 T HN 0.307 nan 8.240 nan 0.000 0.420 126 A N 1.492 124.248 122.820 -0.107 0.000 1.915 126 A HA -0.243 4.077 4.320 -0.001 0.000 0.220 126 A C 2.542 180.074 177.584 -0.088 0.000 1.198 126 A CA 2.581 54.550 52.037 -0.113 0.000 0.647 126 A CB -1.539 17.381 19.000 -0.133 0.000 0.825 126 A HN 0.525 nan 8.150 nan 0.000 0.456 127 T N 0.660 115.173 114.554 -0.068 0.000 2.684 127 T HA -0.151 4.198 4.350 -0.001 0.000 0.267 127 T C 1.779 176.464 174.700 -0.025 0.000 1.036 127 T CA 1.518 63.593 62.100 -0.043 0.000 1.148 127 T CB -0.466 68.389 68.868 -0.021 0.000 0.863 127 T HN 0.557 nan 8.240 nan 0.000 0.436 128 N N 0.939 119.624 118.700 -0.024 0.000 2.244 128 N HA 0.051 4.790 4.740 -0.001 0.000 0.183 128 N C 1.825 177.329 175.510 -0.011 0.000 1.016 128 N CA 0.876 53.918 53.050 -0.012 0.000 0.866 128 N CB -0.347 38.132 38.487 -0.015 0.000 0.980 128 N HN 0.433 nan 8.380 nan 0.000 0.430 129 M N 0.155 119.743 119.600 -0.020 0.000 2.086 129 M HA -0.079 4.400 4.480 -0.001 0.000 0.261 129 M C 1.650 177.949 176.300 -0.000 0.000 1.067 129 M CA 1.099 56.395 55.300 -0.008 0.000 1.116 129 M CB -0.118 32.475 32.600 -0.012 0.000 1.348 129 M HN 0.009 nan 8.290 nan 0.000 0.407 130 I N 0.476 121.034 120.570 -0.020 0.000 2.179 130 I HA -0.257 3.912 4.170 -0.001 0.000 0.242 130 I C 2.373 178.511 176.117 0.035 0.000 1.088 130 I CA 1.818 63.119 61.300 0.002 0.000 1.357 130 I CB -1.133 36.830 38.000 -0.062 0.000 1.051 130 I HN 0.319 nan 8.210 nan 0.000 0.409 131 I N 0.614 121.198 120.570 0.023 0.000 2.208 131 I HA -0.335 3.834 4.170 -0.001 0.000 0.245 131 I C 2.466 178.589 176.117 0.009 0.000 1.097 131 I CA 1.664 62.978 61.300 0.023 0.000 1.363 131 I CB -0.426 37.587 38.000 0.022 0.000 1.051 131 I HN 0.342 nan 8.210 nan 0.000 0.413 132 D N 0.856 121.261 120.400 0.009 0.000 2.097 132 D HA -0.250 4.389 4.640 -0.001 0.000 0.195 132 D C 2.259 178.567 176.300 0.012 0.000 0.989 132 D CA 1.305 55.309 54.000 0.006 0.000 0.827 132 D CB 0.100 40.904 40.800 0.006 0.000 0.966 132 D HN 0.057 nan 8.370 nan 0.000 0.456 133 R N 0.764 121.281 120.500 0.029 0.000 2.096 133 R HA -0.010 4.329 4.340 -0.001 0.000 0.235 133 R C 2.237 178.559 176.300 0.035 0.000 1.127 133 R CA 0.894 57.019 56.100 0.042 0.000 0.968 133 R CB -0.806 29.540 30.300 0.076 0.000 0.861 133 R HN 0.268 nan 8.270 nan 0.000 0.440 134 L N -0.840 120.406 121.223 0.038 0.000 2.610 134 L HA 0.212 4.551 4.340 -0.001 0.000 0.232 134 L C 0.960 177.815 176.870 -0.024 0.000 1.149 134 L CA 0.647 55.497 54.840 0.017 0.000 0.872 134 L CB -0.075 42.007 42.059 0.038 0.000 0.992 134 L HN 0.631 nan 8.230 nan 0.000 0.447 135 G N -0.823 107.962 108.800 -0.024 0.000 2.184 135 G HA2 -0.031 3.928 3.960 -0.001 0.000 0.206 135 G HA3 -0.031 3.928 3.960 -0.001 0.000 0.206 135 G C 0.539 175.409 174.900 -0.051 0.000 0.995 135 G CA -0.239 44.837 45.100 -0.040 0.000 0.651 135 G HN 0.808 nan 8.290 nan 0.000 0.511 136 G N -1.313 107.459 108.800 -0.047 0.000 2.655 136 G HA2 0.396 4.355 3.960 -0.001 0.000 0.680 136 G HA3 0.396 4.355 3.960 -0.001 0.000 0.680 136 G C 1.004 175.859 174.900 -0.074 0.000 1.302 136 G CA 0.913 45.984 45.100 -0.047 0.000 0.872 136 G HN 1.827 nan 8.290 nan 0.000 0.540 137 A N -0.511 122.274 122.820 -0.059 0.000 1.902 137 A HA 0.340 4.659 4.320 -0.001 0.000 0.217 137 A C 2.969 180.486 177.584 -0.113 0.000 1.181 137 A CA 3.525 55.522 52.037 -0.067 0.000 0.623 137 A CB -0.989 17.995 19.000 -0.027 0.000 0.818 137 A HN 2.474 nan 8.150 nan 0.000 0.443 138 A N -0.278 122.483 122.820 -0.097 0.000 1.902 138 A HA -0.166 4.153 4.320 -0.001 0.000 0.217 138 A C 1.982 179.468 177.584 -0.164 0.000 1.181 138 A CA 2.053 54.024 52.037 -0.110 0.000 0.623 138 A CB -0.537 18.416 19.000 -0.079 0.000 0.818 138 A HN 0.612 nan 8.150 nan 0.000 0.443 139 E N 0.015 120.115 120.200 -0.166 0.000 2.031 139 E HA -0.151 4.198 4.350 -0.001 0.000 0.193 139 E C 1.898 178.297 176.600 -0.334 0.000 0.994 139 E CA 1.357 57.636 56.400 -0.201 0.000 0.800 139 E CB -0.323 29.288 29.700 -0.149 0.000 0.752 139 E HN 0.582 nan 8.360 nan 0.000 0.447 140 L N 0.688 121.667 121.223 -0.406 0.000 2.046 140 L HA -0.216 4.123 4.340 -0.001 0.000 0.208 140 L C 2.237 178.383 176.870 -1.208 0.000 1.077 140 L CA 1.108 55.479 54.840 -0.782 0.000 0.747 140 L CB -0.621 41.071 42.059 -0.612 0.000 0.896 140 L HN 0.222 nan 8.230 nan 0.000 0.432 141 N N -0.093 118.209 118.700 -0.663 0.000 2.094 141 N HA -0.261 4.478 4.740 -0.001 0.000 0.191 141 N C 1.810 177.121 175.510 -0.331 0.000 1.023 141 N CA 1.417 54.236 53.050 -0.384 0.000 0.857 141 N CB -0.343 38.056 38.487 -0.146 0.000 1.013 141 N HN 0.336 nan 8.380 nan 0.000 0.426 142 Q N 1.308 120.909 119.800 -0.331 0.000 2.020 142 Q HA -0.104 4.235 4.340 -0.001 0.000 0.202 142 Q C 1.863 177.646 176.000 -0.363 0.000 0.982 142 Q CA 1.666 57.308 55.803 -0.269 0.000 0.838 142 Q CB -0.388 28.218 28.738 -0.219 0.000 0.899 142 Q HN 0.422 nan 8.270 nan 0.000 0.423 143 Q N -0.872 118.605 119.800 -0.538 0.000 2.077 143 Q HA -0.180 4.159 4.340 -0.001 0.000 0.206 143 Q C 1.901 177.293 176.000 -1.013 0.000 0.989 143 Q CA 1.693 57.022 55.803 -0.790 0.000 0.853 143 Q CB -0.299 27.934 28.738 -0.840 0.000 0.907 143 Q HN 0.401 nan 8.270 nan 0.000 0.418 144 F N 1.160 120.673 119.950 -0.728 0.000 2.126 144 F HA -0.205 4.321 4.527 -0.002 0.000 0.299 144 F C 2.427 178.083 175.800 -0.239 0.000 1.096 144 F CA 1.068 58.801 58.000 -0.446 0.000 1.255 144 F CB -0.970 37.920 39.000 -0.183 0.000 0.997 144 F HN 0.120 nan 8.300 nan 0.000 0.479 145 Q N 0.257 120.032 119.800 -0.041 0.000 2.124 145 Q HA -0.197 4.142 4.340 -0.001 0.000 0.202 145 Q C 2.118 178.091 176.000 -0.046 0.000 0.977 145 Q CA 1.339 57.125 55.803 -0.027 0.000 0.850 145 Q CB -0.455 28.253 28.738 -0.050 0.000 0.901 145 Q HN 0.555 nan 8.270 nan 0.000 0.429 146 E N -0.389 119.720 120.200 -0.152 0.000 2.085 146 E HA -0.181 4.169 4.350 -0.001 0.000 0.194 146 E C 1.475 178.108 176.600 0.056 0.000 0.994 146 E CA 0.804 57.140 56.400 -0.107 0.000 0.801 146 E CB 0.003 29.574 29.700 -0.215 0.000 0.743 146 E HN 0.453 nan 8.360 nan 0.000 0.453 147 W N -0.221 121.105 121.300 0.044 0.000 3.077 147 W HA 0.189 4.848 4.660 -0.001 0.000 0.245 147 W C 1.336 177.860 176.519 0.008 0.000 1.316 147 W CA 1.020 58.382 57.345 0.028 0.000 1.537 147 W CB -0.357 29.125 29.460 0.036 0.000 1.131 147 W HN 0.237 nan 8.180 nan 0.000 0.695 148 G N 0.091 109.003 108.800 0.186 0.000 2.157 148 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.239 148 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.239 148 G C 0.121 175.071 174.900 0.083 0.000 0.982 148 G CA -0.337 44.824 45.100 0.101 0.000 0.650 148 G HN 0.116 nan 8.290 nan 0.000 0.527 149 L N 0.209 121.504 121.223 0.120 0.000 2.410 149 L HA 0.387 4.726 4.340 -0.001 0.000 0.273 149 L C 1.343 178.247 176.870 0.056 0.000 1.144 149 L CA 0.158 55.043 54.840 0.074 0.000 0.863 149 L CB 0.868 42.974 42.059 0.077 0.000 1.140 149 L HN 0.209 nan 8.230 nan 0.000 0.463 150 E N 1.068 121.286 120.200 0.031 0.000 2.290 150 E HA 0.032 4.382 4.350 -0.001 0.000 0.197 150 E C 0.599 177.216 176.600 0.030 0.000 0.948 150 E CA 0.310 56.725 56.400 0.025 0.000 0.895 150 E CB 0.465 30.172 29.700 0.012 0.000 0.865 150 E HN 0.532 nan 8.360 nan 0.000 0.486 151 N N 0.291 119.010 118.700 0.030 0.000 2.351 151 N HA 0.097 4.836 4.740 -0.001 0.000 0.254 151 N C -0.982 174.553 175.510 0.042 0.000 1.241 151 N CA 0.188 53.259 53.050 0.036 0.000 0.883 151 N CB 1.520 40.030 38.487 0.038 0.000 1.202 151 N HN -0.092 nan 8.380 nan 0.000 0.512 152 T N 1.010 115.589 114.554 0.041 0.000 2.753 152 T HA 0.456 4.805 4.350 -0.001 0.000 0.297 152 T C -0.128 174.656 174.700 0.139 0.000 0.981 152 T CA -0.280 61.831 62.100 0.020 0.000 0.956 152 T CB 1.605 70.397 68.868 -0.127 0.000 0.936 152 T HN -0.250 nan 8.240 nan 0.000 0.463 153 V N 5.156 125.151 119.914 0.134 0.000 2.655 153 V HA 0.394 4.513 4.120 -0.001 0.000 0.301 153 V C -0.374 175.801 176.094 0.136 0.000 1.082 153 V CA -0.855 61.535 62.300 0.149 0.000 0.899 153 V CB 1.906 33.777 31.823 0.080 0.000 1.014 153 V HN 0.825 nan 8.190 nan 0.000 0.429 154 I N 4.780 125.445 120.570 0.157 0.000 2.322 154 I HA 0.320 4.489 4.170 -0.001 0.000 0.292 154 I C 0.898 177.047 176.117 0.053 0.000 1.060 154 I CA -0.030 61.335 61.300 0.108 0.000 1.309 154 I CB 0.797 38.869 38.000 0.120 0.000 1.415 154 I HN 0.614 nan 8.210 nan 0.000 0.492 155 N N 4.425 123.151 118.700 0.044 0.000 2.454 155 N HA 0.149 4.888 4.740 -0.001 0.000 0.177 155 N C 0.065 175.586 175.510 0.020 0.000 1.049 155 N CA 0.483 53.548 53.050 0.026 0.000 0.887 155 N CB 0.379 38.881 38.487 0.025 0.000 1.095 155 N HN 0.549 nan 8.380 nan 0.000 0.446 156 N N 0.050 118.765 118.700 0.025 0.000 2.525 156 N HA 0.400 5.139 4.740 -0.001 0.000 0.270 156 N C -2.808 172.715 175.510 0.021 0.000 1.321 156 N CA -1.026 52.036 53.050 0.019 0.000 0.797 156 N CB 2.390 40.887 38.487 0.018 0.000 1.529 156 N HN -0.172 nan 8.380 nan 0.000 0.491 157 P HA 0.172 nan 4.420 nan 0.000 0.272 157 P C -0.106 177.202 177.300 0.013 0.000 1.240 157 P CA -0.425 62.682 63.100 0.012 0.000 0.791 157 P CB 0.723 32.425 31.700 0.004 0.000 0.978 158 L N 3.040 124.269 121.223 0.010 0.000 2.436 158 L HA 0.150 4.489 4.340 -0.001 0.000 0.265 158 L C -1.065 175.805 176.870 -0.000 0.000 1.168 158 L CA -1.426 53.419 54.840 0.008 0.000 0.815 158 L CB 0.195 42.257 42.059 0.005 0.000 1.109 158 L HN 0.372 nan 8.230 nan 0.000 0.462 159 P HA -0.072 nan 4.420 nan 0.000 0.241 159 P C 0.125 177.438 177.300 0.021 0.000 1.191 159 P CA 0.260 63.367 63.100 0.010 0.000 0.771 159 P CB 0.165 31.872 31.700 0.011 0.000 0.929 160 D N -0.870 119.544 120.400 0.022 0.000 2.697 160 D HA -0.173 4.467 4.640 -0.001 0.000 0.235 160 D C 0.990 177.312 176.300 0.036 0.000 1.167 160 D CA 0.212 54.229 54.000 0.028 0.000 0.656 160 D CB -0.947 39.871 40.800 0.031 0.000 1.025 160 D HN -0.130 nan 8.370 nan 0.000 0.419 161 M N 0.047 119.671 119.600 0.040 0.000 2.346 161 M HA -0.125 4.354 4.480 -0.001 0.000 0.263 161 M C 1.995 178.333 176.300 0.063 0.000 1.064 161 M CA 1.441 56.776 55.300 0.057 0.000 1.083 161 M CB -0.557 32.084 32.600 0.068 0.000 1.399 161 M HN 0.317 nan 8.290 nan 0.000 0.435 162 K N -0.601 119.829 120.400 0.050 0.000 2.418 162 K HA 0.128 4.447 4.320 -0.001 0.000 0.195 162 K C 0.747 177.374 176.600 0.045 0.000 1.035 162 K CA 0.697 57.012 56.287 0.047 0.000 1.003 162 K CB 0.143 32.664 32.500 0.035 0.000 0.793 162 K HN 0.479 nan 8.250 nan 0.000 0.494 163 G N 1.008 109.836 108.800 0.045 0.000 2.171 163 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.238 163 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.238 163 G C 0.592 175.517 174.900 0.042 0.000 1.039 163 G CA 0.641 45.769 45.100 0.047 0.000 0.759 163 G HN 0.435 nan 8.290 nan 0.000 0.501 164 T N -2.282 112.294 114.554 0.037 0.000 2.942 164 T HA 0.063 4.412 4.350 -0.001 0.000 0.265 164 T C 1.030 175.753 174.700 0.038 0.000 1.062 164 T CA 0.968 63.087 62.100 0.032 0.000 1.139 164 T CB 0.052 68.936 68.868 0.026 0.000 0.883 164 T HN 0.300 nan 8.240 nan 0.000 0.468 165 N N 2.117 120.844 118.700 0.045 0.000 2.492 165 N HA 0.315 5.054 4.740 -0.001 0.000 0.262 165 N C -0.491 175.054 175.510 0.059 0.000 1.202 165 N CA 0.291 53.373 53.050 0.054 0.000 0.926 165 N CB 1.171 39.693 38.487 0.057 0.000 1.078 165 N HN 0.289 nan 8.380 nan 0.000 0.454 166 T N 0.008 114.599 114.554 0.062 0.000 2.924 166 T HA 0.677 5.026 4.350 -0.001 0.000 0.291 166 T C -0.285 174.452 174.700 0.062 0.000 1.045 166 T CA -0.329 61.811 62.100 0.067 0.000 1.015 166 T CB 1.467 70.368 68.868 0.054 0.000 1.103 166 T HN 0.513 nan 8.240 nan 0.000 0.496 167 T N 0.393 114.996 114.554 0.083 0.000 2.661 167 T HA 0.663 5.012 4.350 -0.001 0.000 0.305 167 T C -1.727 173.044 174.700 0.118 0.000 1.441 167 T CA -0.264 61.873 62.100 0.061 0.000 0.999 167 T CB 0.999 69.878 68.868 0.017 0.000 1.650 167 T HN 0.863 nan 8.240 nan 0.000 0.489 168 S N 0.424 116.177 115.700 0.087 0.000 2.569 168 S HA 0.677 5.146 4.470 -0.001 0.000 0.280 168 S C -2.449 172.181 174.600 0.049 0.000 1.111 168 S CA -1.190 57.084 58.200 0.122 0.000 0.887 168 S CB 1.792 65.050 63.200 0.097 0.000 1.095 168 S HN 0.449 nan 8.310 nan 0.000 0.476 169 P HA -0.097 nan 4.420 nan 0.000 0.215 169 P C 1.598 178.912 177.300 0.024 0.000 1.153 169 P CA 1.156 64.257 63.100 0.002 0.000 0.853 169 P CB 0.004 31.707 31.700 0.005 0.000 0.788 170 R N 0.253 120.734 120.500 -0.032 0.000 2.091 170 R HA -0.160 4.179 4.340 -0.001 0.000 0.238 170 R C 1.721 177.929 176.300 -0.153 0.000 1.136 170 R CA 1.987 57.943 56.100 -0.241 0.000 0.959 170 R CB -1.371 28.717 30.300 -0.354 0.000 0.856 170 R HN 0.026 nan 8.270 nan 0.000 0.437 171 D N 0.294 120.654 120.400 -0.068 0.000 2.116 171 D HA -0.181 4.458 4.640 -0.001 0.000 0.193 171 D C 1.908 178.206 176.300 -0.004 0.000 0.998 171 D CA 1.752 55.730 54.000 -0.036 0.000 0.836 171 D CB -0.230 40.556 40.800 -0.023 0.000 0.951 171 D HN 0.283 nan 8.370 nan 0.000 0.449 172 L N 0.269 121.512 121.223 0.032 0.000 2.056 172 L HA -0.115 4.224 4.340 -0.001 0.000 0.207 172 L C 2.474 179.460 176.870 0.192 0.000 1.078 172 L CA 1.219 56.136 54.840 0.130 0.000 0.749 172 L CB -0.392 41.743 42.059 0.125 0.000 0.901 172 L HN -0.014 nan 8.230 nan 0.000 0.433 173 A N -0.606 122.289 122.820 0.124 0.000 1.929 173 A HA -0.136 4.184 4.320 -0.001 0.000 0.216 173 A C 2.353 180.026 177.584 0.149 0.000 1.176 173 A CA 2.002 54.137 52.037 0.164 0.000 0.628 173 A CB -0.744 18.433 19.000 0.294 0.000 0.816 173 A HN 0.371 nan 8.150 nan 0.000 0.444 174 T N 0.144 114.735 114.554 0.060 0.000 2.812 174 T HA -0.088 4.261 4.350 -0.001 0.000 0.264 174 T C 1.826 176.545 174.700 0.031 0.000 1.042 174 T CA 1.335 63.441 62.100 0.011 0.000 1.140 174 T CB -0.338 68.482 68.868 -0.080 0.000 0.870 174 T HN 0.292 nan 8.240 nan 0.000 0.445 175 L N 0.985 122.229 121.223 0.035 0.000 2.042 175 L HA 0.000 4.339 4.340 -0.001 0.000 0.210 175 L C 2.319 179.256 176.870 0.111 0.000 1.076 175 L CA 1.789 56.623 54.840 -0.011 0.000 0.749 175 L CB -0.638 41.324 42.059 -0.162 0.000 0.893 175 L HN 0.169 nan 8.230 nan 0.000 0.432 176 M N -1.298 118.464 119.600 0.271 0.000 2.229 176 M HA -0.115 4.365 4.480 -0.001 0.000 0.264 176 M C 1.929 178.298 176.300 0.115 0.000 1.063 176 M CA 1.615 57.063 55.300 0.247 0.000 1.114 176 M CB -0.619 32.049 32.600 0.113 0.000 1.387 176 M HN 0.347 nan 8.290 nan 0.000 0.420 177 L N 0.157 121.447 121.223 0.111 0.000 2.046 177 L HA -0.182 4.158 4.340 -0.001 0.000 0.208 177 L C 2.054 178.957 176.870 0.054 0.000 1.077 177 L CA 1.973 56.874 54.840 0.102 0.000 0.747 177 L CB -0.787 41.344 42.059 0.120 0.000 0.896 177 L HN 0.289 nan 8.230 nan 0.000 0.432 178 K N -0.614 119.798 120.400 0.020 0.000 2.009 178 K HA -0.164 4.155 4.320 -0.001 0.000 0.210 178 K C 2.040 178.620 176.600 -0.033 0.000 1.049 178 K CA 1.629 57.903 56.287 -0.023 0.000 0.929 178 K CB -0.301 32.155 32.500 -0.073 0.000 0.714 178 K HN 0.260 nan 8.250 nan 0.000 0.440 179 I N 0.952 121.503 120.570 -0.030 0.000 2.127 179 I HA -0.180 3.989 4.170 -0.001 0.000 0.241 179 I C 2.561 178.672 176.117 -0.010 0.000 1.075 179 I CA 1.638 62.922 61.300 -0.026 0.000 1.334 179 I CB -1.935 36.083 38.000 0.030 0.000 1.040 179 I HN 0.296 nan 8.210 nan 0.000 0.405 180 G N 0.706 109.512 108.800 0.010 0.000 2.513 180 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.219 180 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.219 180 G C 1.403 176.306 174.900 0.005 0.000 1.160 180 G CA 0.522 45.626 45.100 0.006 0.000 0.767 180 G HN 0.399 nan 8.290 nan 0.000 0.571 181 Q N 0.126 119.934 119.800 0.014 0.000 2.482 181 Q HA 0.148 4.487 4.340 -0.001 0.000 0.209 181 Q C 1.748 177.746 176.000 -0.003 0.000 0.961 181 Q CA 0.762 56.572 55.803 0.012 0.000 0.945 181 Q CB 0.167 28.922 28.738 0.027 0.000 1.012 181 Q HN 0.688 nan 8.270 nan 0.000 0.515 182 G N 1.138 109.929 108.800 -0.016 0.000 2.130 182 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.216 182 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.216 182 G C -0.265 174.617 174.900 -0.030 0.000 0.999 182 G CA -0.045 45.040 45.100 -0.025 0.000 0.686 182 G HN 0.361 nan 8.290 nan 0.000 0.515 183 E N -1.022 119.155 120.200 -0.039 0.000 2.283 183 E HA 0.760 5.109 4.350 -0.001 0.000 0.267 183 E C 1.551 178.099 176.600 -0.088 0.000 1.045 183 E CA -0.282 56.090 56.400 -0.047 0.000 0.884 183 E CB 1.200 30.876 29.700 -0.041 0.000 1.106 183 E HN 0.336 nan 8.360 nan 0.000 0.408 184 I N -1.543 118.982 120.570 -0.075 0.000 4.734 184 I HA -0.406 3.763 4.170 -0.001 0.000 0.042 184 I C 0.079 176.166 176.117 -0.051 0.000 0.629 184 I CA 1.031 62.269 61.300 -0.103 0.000 0.696 184 I CB -1.046 36.742 38.000 -0.353 0.000 0.654 184 I HN 0.423 nan 8.210 nan 0.000 0.155 185 L N 2.367 123.548 121.223 -0.070 0.000 2.399 185 L HA 0.392 4.731 4.340 -0.001 0.000 0.266 185 L C 0.952 177.803 176.870 -0.031 0.000 1.114 185 L CA -0.100 54.721 54.840 -0.032 0.000 0.804 185 L CB 1.377 43.407 42.059 -0.048 0.000 1.146 185 L HN 0.472 nan 8.230 nan 0.000 0.451 186 S N 1.431 117.119 115.700 -0.020 0.000 2.569 186 S HA 0.096 4.565 4.470 -0.001 0.000 0.274 186 S C -1.849 172.721 174.600 -0.049 0.000 1.353 186 S CA -0.893 57.292 58.200 -0.025 0.000 1.023 186 S CB 0.559 63.751 63.200 -0.014 0.000 0.876 186 S HN 0.438 nan 8.310 nan 0.000 0.540 187 P HA -0.148 nan 4.420 nan 0.000 0.216 187 P C 1.735 178.992 177.300 -0.071 0.000 1.157 187 P CA 1.207 64.277 63.100 -0.050 0.000 0.880 187 P CB 0.058 31.738 31.700 -0.033 0.000 0.791 188 R N -0.715 119.746 120.500 -0.065 0.000 2.073 188 R HA -0.025 4.314 4.340 -0.001 0.000 0.234 188 R C 2.419 178.625 176.300 -0.156 0.000 1.134 188 R CA 1.434 57.487 56.100 -0.078 0.000 0.952 188 R CB -1.729 28.547 30.300 -0.042 0.000 0.850 188 R HN 0.210 nan 8.270 nan 0.000 0.433 189 S N 0.624 116.213 115.700 -0.184 0.000 2.368 189 S HA -0.096 4.374 4.470 -0.001 0.000 0.224 189 S C 1.895 176.187 174.600 -0.512 0.000 1.029 189 S CA 1.046 59.002 58.200 -0.408 0.000 0.988 189 S CB -0.106 62.987 63.200 -0.178 0.000 0.838 189 S HN 0.327 nan 8.310 nan 0.000 0.462 190 R N 1.254 121.602 120.500 -0.254 0.000 2.094 190 R HA -0.184 4.155 4.340 -0.001 0.000 0.239 190 R C 1.327 177.514 176.300 -0.189 0.000 1.137 190 R CA 2.200 58.191 56.100 -0.182 0.000 0.943 190 R CB -0.400 29.837 30.300 -0.104 0.000 0.850 190 R HN 0.233 nan 8.270 nan 0.000 0.433 191 D N -0.476 119.822 120.400 -0.170 0.000 2.183 191 D HA -0.070 4.569 4.640 -0.001 0.000 0.203 191 D C 2.063 178.275 176.300 -0.146 0.000 0.969 191 D CA 0.901 54.826 54.000 -0.125 0.000 0.842 191 D CB -0.066 40.682 40.800 -0.087 0.000 0.957 191 D HN 0.273 nan 8.370 nan 0.000 0.484 192 R N 0.094 120.451 120.500 -0.239 0.000 2.073 192 R HA -0.060 4.279 4.340 -0.001 0.000 0.234 192 R C 2.402 178.582 176.300 -0.200 0.000 1.134 192 R CA 0.625 56.584 56.100 -0.235 0.000 0.952 192 R CB -0.547 29.518 30.300 -0.392 0.000 0.850 192 R HN 0.202 nan 8.270 nan 0.000 0.433 193 L N 1.103 122.107 121.223 -0.364 0.000 2.012 193 L HA -0.193 4.146 4.340 -0.001 0.000 0.210 193 L C 2.089 178.951 176.870 -0.014 0.000 1.073 193 L CA 1.492 56.292 54.840 -0.066 0.000 0.748 193 L CB -0.166 41.870 42.059 -0.039 0.000 0.891 193 L HN 0.177 nan 8.230 nan 0.000 0.431 194 L N -0.342 120.844 121.223 -0.063 0.000 2.093 194 L HA -0.208 4.131 4.340 -0.001 0.000 0.208 194 L C 2.252 179.098 176.870 -0.040 0.000 1.085 194 L CA 1.378 56.187 54.840 -0.052 0.000 0.755 194 L CB -0.745 41.279 42.059 -0.058 0.000 0.904 194 L HN 0.414 nan 8.230 nan 0.000 0.435 195 D N 0.813 121.192 120.400 -0.035 0.000 2.087 195 D HA -0.215 4.424 4.640 -0.001 0.000 0.192 195 D C 2.144 178.441 176.300 -0.004 0.000 0.993 195 D CA 1.590 55.580 54.000 -0.018 0.000 0.828 195 D CB -0.065 40.727 40.800 -0.012 0.000 0.968 195 D HN 0.215 nan 8.370 nan 0.000 0.448 196 I N -0.005 120.577 120.570 0.019 0.000 2.113 196 I HA -0.331 3.838 4.170 -0.001 0.000 0.242 196 I C 2.574 178.682 176.117 -0.015 0.000 1.064 196 I CA 1.309 62.628 61.300 0.031 0.000 1.320 196 I CB -0.342 37.719 38.000 0.101 0.000 1.028 196 I HN 0.161 nan 8.210 nan 0.000 0.406 197 M N -0.477 119.104 119.600 -0.032 0.000 2.539 197 M HA -0.151 4.328 4.480 -0.001 0.000 0.261 197 M C 1.838 178.073 176.300 -0.108 0.000 1.069 197 M CA 1.340 56.578 55.300 -0.104 0.000 1.081 197 M CB -0.267 32.252 32.600 -0.134 0.000 1.412 197 M HN 0.162 nan 8.290 nan 0.000 0.482 198 R N -0.580 119.890 120.500 -0.051 0.000 2.334 198 R HA 0.116 4.455 4.340 -0.001 0.000 0.216 198 R C 0.737 177.029 176.300 -0.013 0.000 0.905 198 R CA 0.197 56.288 56.100 -0.016 0.000 1.064 198 R CB 0.373 30.667 30.300 -0.009 0.000 1.046 198 R HN 0.272 nan 8.270 nan 0.000 0.508 199 R N 0.662 121.143 120.500 -0.032 0.000 2.652 199 R HA 0.064 4.404 4.340 -0.001 0.000 0.372 199 R C -0.000 176.275 176.300 -0.041 0.000 1.104 199 R CA -0.103 55.983 56.100 -0.023 0.000 1.072 199 R CB 1.049 31.342 30.300 -0.012 0.000 1.367 199 R HN 0.067 nan 8.270 nan 0.000 0.577 200 T N -2.406 112.100 114.554 -0.081 0.000 2.868 200 T HA 0.104 4.453 4.350 -0.001 0.000 0.292 200 T C 1.393 176.071 174.700 -0.037 0.000 1.028 200 T CA -0.594 61.448 62.100 -0.097 0.000 1.059 200 T CB 1.628 70.361 68.868 -0.224 0.000 0.991 200 T HN 0.015 nan 8.240 nan 0.000 0.531 201 V N -1.176 118.722 119.914 -0.027 0.000 3.650 201 V HA 0.321 4.440 4.120 -0.001 0.000 0.271 201 V C 0.808 176.909 176.094 0.012 0.000 1.281 201 V CA 0.106 62.404 62.300 -0.003 0.000 1.120 201 V CB -0.565 31.255 31.823 -0.005 0.000 0.856 201 V HN 0.909 nan 8.190 nan 0.000 0.443 202 T N 3.288 117.853 114.554 0.017 0.000 2.929 202 T HA 0.423 4.772 4.350 -0.001 0.000 0.331 202 T C 0.262 175.031 174.700 0.115 0.000 1.120 202 T CA -0.127 61.998 62.100 0.042 0.000 0.973 202 T CB -0.088 68.794 68.868 0.023 0.000 1.036 202 T HN 0.448 nan 8.240 nan 0.000 0.502 203 N N 1.411 120.164 118.700 0.087 0.000 2.351 203 N HA 0.041 4.780 4.740 -0.001 0.000 0.254 203 N C 1.415 176.930 175.510 0.008 0.000 1.241 203 N CA 0.031 53.132 53.050 0.084 0.000 0.883 203 N CB 1.152 39.682 38.487 0.073 0.000 1.202 203 N HN 0.608 nan 8.380 nan 0.000 0.512 204 T N -2.564 111.998 114.554 0.013 0.000 3.107 204 T HA 0.270 4.619 4.350 -0.001 0.000 0.249 204 T C 1.425 176.114 174.700 -0.018 0.000 1.096 204 T CA 0.147 62.242 62.100 -0.007 0.000 1.012 204 T CB 0.362 69.229 68.868 -0.000 0.000 0.977 204 T HN 0.003 nan 8.240 nan 0.000 0.527 205 L N -0.368 120.841 121.223 -0.024 0.000 2.611 205 L HA 0.446 4.785 4.340 -0.001 0.000 0.187 205 L C 2.326 179.165 176.870 -0.052 0.000 1.334 205 L CA -0.473 54.352 54.840 -0.027 0.000 2.722 205 L CB -0.577 41.477 42.059 -0.009 0.000 2.570 205 L HN 0.011 nan 8.230 nan 0.000 1.073 206 L N 0.420 121.597 121.223 -0.076 0.000 2.013 206 L HA -0.183 4.156 4.340 -0.001 0.000 0.212 206 L C -0.444 176.353 176.870 -0.122 0.000 1.073 206 L CA 1.660 56.455 54.840 -0.074 0.000 0.753 206 L CB -1.768 40.229 42.059 -0.104 0.000 0.890 206 L HN 0.340 nan 8.230 nan 0.000 0.432 207 P HA -0.151 nan 4.420 nan 0.000 0.220 207 P C 1.284 178.506 177.300 -0.130 0.000 1.148 207 P CA 1.575 64.557 63.100 -0.196 0.000 0.803 207 P CB -0.050 31.515 31.700 -0.225 0.000 0.782 208 A N -0.307 122.454 122.820 -0.099 0.000 2.172 208 A HA 0.047 4.366 4.320 -0.001 0.000 0.216 208 A C 2.169 179.704 177.584 -0.082 0.000 1.154 208 A CA 1.579 53.570 52.037 -0.077 0.000 0.701 208 A CB -1.479 17.490 19.000 -0.052 0.000 0.789 208 A HN 0.314 nan 8.150 nan 0.000 0.465 209 G N -1.014 107.737 108.800 -0.081 0.000 3.088 209 G HA2 0.407 4.366 3.960 -0.001 0.000 0.217 209 G HA3 0.407 4.366 3.960 -0.001 0.000 0.217 209 G C 0.406 175.198 174.900 -0.181 0.000 1.159 209 G CA -0.305 44.746 45.100 -0.081 0.000 0.760 209 G HN 0.368 nan 8.290 nan 0.000 0.550 210 L N 0.819 121.874 121.223 -0.280 0.000 2.399 210 L HA 0.590 4.930 4.340 -0.001 0.000 0.266 210 L C 1.160 177.634 176.870 -0.660 0.000 1.114 210 L CA -0.919 53.530 54.840 -0.652 0.000 0.804 210 L CB 1.104 42.919 42.059 -0.407 0.000 1.146 210 L HN 0.073 nan 8.230 nan 0.000 0.451 211 G N 0.522 108.670 108.800 -1.086 0.000 2.562 211 G HA2 0.209 4.169 3.960 -0.001 0.000 0.275 211 G HA3 0.209 4.169 3.960 -0.001 0.000 0.275 211 G C -0.463 174.319 174.900 -0.196 0.000 1.196 211 G CA -0.660 44.185 45.100 -0.426 0.000 0.908 211 G HN 0.546 nan 8.290 nan 0.000 0.524 212 K N -0.226 120.132 120.400 -0.071 0.000 2.511 212 K HA 0.260 4.579 4.320 -0.001 0.000 0.280 212 K C 1.303 177.908 176.600 0.009 0.000 1.008 212 K CA 1.436 57.706 56.287 -0.029 0.000 1.050 212 K CB 0.363 32.857 32.500 -0.009 0.000 0.889 212 K HN 1.021 nan 8.250 nan 0.000 0.484 213 G N 1.535 110.336 108.800 0.002 0.000 2.199 213 G HA2 -0.301 3.658 3.960 -0.001 0.000 0.254 213 G HA3 -0.301 3.658 3.960 -0.001 0.000 0.254 213 G C 0.158 175.082 174.900 0.039 0.000 0.982 213 G CA 0.103 45.217 45.100 0.022 0.000 0.632 213 G HN 0.848 nan 8.290 nan 0.000 0.529 214 A N 0.412 123.259 122.820 0.045 0.000 2.371 214 A HA 0.752 5.071 4.320 -0.001 0.000 0.257 214 A C 0.795 178.387 177.584 0.014 0.000 1.089 214 A CA 1.252 53.335 52.037 0.077 0.000 0.794 214 A CB 0.422 19.503 19.000 0.136 0.000 1.029 214 A HN 1.808 nan 8.150 nan 0.000 0.488 215 T N -0.554 114.005 114.554 0.009 0.000 2.932 215 T HA 0.711 5.061 4.350 -0.001 0.000 0.289 215 T C -0.451 174.225 174.700 -0.040 0.000 1.039 215 T CA -0.607 61.483 62.100 -0.016 0.000 1.024 215 T CB 1.265 70.125 68.868 -0.012 0.000 1.090 215 T HN 0.946 nan 8.240 nan 0.000 0.496 216 I N 0.960 121.508 120.570 -0.036 0.000 2.610 216 I HA 0.622 4.791 4.170 -0.001 0.000 0.289 216 I C -1.119 175.022 176.117 0.039 0.000 1.163 216 I CA -1.114 60.157 61.300 -0.047 0.000 1.044 216 I CB 1.610 39.537 38.000 -0.121 0.000 1.251 216 I HN 1.059 nan 8.210 nan 0.000 0.424 217 A N 6.323 129.142 122.820 -0.002 0.000 2.260 217 A HA 0.762 5.081 4.320 -0.001 0.000 0.308 217 A C -0.868 176.709 177.584 -0.012 0.000 1.254 217 A CA 0.020 52.047 52.037 -0.016 0.000 0.874 217 A CB 0.009 18.957 19.000 -0.086 0.000 1.153 217 A HN 0.990 nan 8.150 nan 0.000 0.527 218 H N -0.391 118.564 119.070 -0.191 0.000 2.932 218 H HA 0.829 5.384 4.556 -0.001 0.000 0.307 218 H C -1.185 174.035 175.328 -0.180 0.000 1.391 218 H CA -1.040 54.875 56.048 -0.223 0.000 1.130 218 H CB 1.227 30.897 29.762 -0.154 0.000 1.836 218 H HN 0.449 nan 8.280 nan 0.000 0.522 219 K N 1.106 121.362 120.400 -0.240 0.000 2.535 219 K HA 0.358 4.677 4.320 -0.001 0.000 0.250 219 K C -1.020 175.563 176.600 -0.029 0.000 0.948 219 K CA -0.073 56.097 56.287 -0.195 0.000 0.796 219 K CB 1.843 34.284 32.500 -0.099 0.000 1.216 219 K HN 0.944 nan 8.250 nan 0.000 0.432 220 T N -0.098 114.447 114.554 -0.014 0.000 2.847 220 T HA 0.813 5.162 4.350 -0.001 0.000 0.279 220 T C 0.367 175.072 174.700 0.009 0.000 0.984 220 T CA -0.547 61.571 62.100 0.030 0.000 0.988 220 T CB 1.479 70.374 68.868 0.046 0.000 1.040 220 T HN 0.601 nan 8.240 nan 0.000 0.528 221 G N -0.150 108.655 108.800 0.008 0.000 2.719 221 G HA2 0.522 4.481 3.960 -0.001 0.000 0.298 221 G HA3 0.522 4.481 3.960 -0.001 0.000 0.298 221 G C -2.127 172.769 174.900 -0.006 0.000 1.411 221 G CA -0.659 44.443 45.100 0.004 0.000 0.991 221 G HN 0.800 nan 8.290 nan 0.000 0.509 222 D N 1.173 121.565 120.400 -0.013 0.000 2.613 222 D HA 0.199 4.838 4.640 -0.001 0.000 0.230 222 D C 0.602 176.876 176.300 -0.043 0.000 1.365 222 D CA -0.595 53.383 54.000 -0.037 0.000 0.976 222 D CB 1.138 41.911 40.800 -0.044 0.000 1.415 222 D HN 0.488 nan 8.370 nan 0.000 0.589 223 I N 1.180 121.718 120.570 -0.054 0.000 3.762 223 I HA 0.582 4.751 4.170 -0.001 0.000 0.333 223 I C 1.137 177.160 176.117 -0.157 0.000 1.566 223 I CA -0.096 61.176 61.300 -0.047 0.000 1.129 223 I CB 0.388 38.394 38.000 0.011 0.000 1.218 223 I HN 0.515 nan 8.210 nan 0.000 0.456 224 G N 3.649 112.247 108.800 -0.338 0.000 3.444 224 G HA2 -0.402 3.557 3.960 -0.001 0.000 0.222 224 G HA3 -0.402 3.557 3.960 -0.001 0.000 0.222 224 G C 0.898 175.508 174.900 -0.485 0.000 1.358 224 G CA 0.734 45.341 45.100 -0.823 0.000 0.880 224 G HN 0.672 nan 8.290 nan 0.000 0.555 225 I N -0.613 119.829 120.570 -0.214 0.000 3.578 225 I HA 0.604 4.773 4.170 -0.001 0.000 0.295 225 I C 0.250 176.369 176.117 0.004 0.000 1.280 225 I CA 0.040 61.322 61.300 -0.031 0.000 1.347 225 I CB 0.222 38.269 38.000 0.080 0.000 1.051 225 I HN 0.147 nan 8.210 nan 0.000 0.460 226 V N 1.344 121.250 119.914 -0.014 0.000 2.777 226 V HA 0.452 4.571 4.120 -0.001 0.000 0.306 226 V C -0.764 175.324 176.094 -0.009 0.000 1.112 226 V CA -0.679 61.641 62.300 0.032 0.000 0.917 226 V CB 2.638 34.513 31.823 0.086 0.000 1.018 226 V HN 0.068 nan 8.190 nan 0.000 0.426 227 V N 4.014 123.923 119.914 -0.008 0.000 2.735 227 V HA 1.057 5.176 4.120 -0.001 0.000 0.310 227 V C 0.118 176.193 176.094 -0.031 0.000 1.061 227 V CA 0.676 62.961 62.300 -0.024 0.000 0.913 227 V CB 1.791 33.595 31.823 -0.032 0.000 1.005 227 V HN 1.161 nan 8.190 nan 0.000 0.428 228 G N 3.637 112.419 108.800 -0.030 0.000 2.600 228 G HA2 0.616 4.575 3.960 -0.001 0.000 0.293 228 G HA3 0.616 4.575 3.960 -0.001 0.000 0.293 228 G C -2.228 172.662 174.900 -0.017 0.000 1.408 228 G CA -0.301 44.771 45.100 -0.046 0.000 0.782 228 G HN 0.759 nan 8.290 nan 0.000 0.482 229 D N -1.281 119.105 120.400 -0.024 0.000 2.745 229 D HA 0.648 5.287 4.640 -0.001 0.000 0.221 229 D C -0.809 175.476 176.300 -0.026 0.000 1.237 229 D CA 0.363 54.369 54.000 0.011 0.000 0.781 229 D CB 1.929 42.743 40.800 0.023 0.000 1.575 229 D HN 1.007 nan 8.370 nan 0.000 0.482 230 A N 1.134 123.948 122.820 -0.011 0.000 2.486 230 A HA 0.975 5.294 4.320 -0.001 0.000 0.300 230 A C 0.014 177.542 177.584 -0.093 0.000 1.048 230 A CA 0.234 52.237 52.037 -0.057 0.000 0.696 230 A CB 1.798 20.791 19.000 -0.012 0.000 1.278 230 A HN 0.903 nan 8.150 nan 0.000 0.405 231 G N -0.134 108.592 108.800 -0.123 0.000 2.498 231 G HA2 0.522 4.481 3.960 -0.001 0.000 0.181 231 G HA3 0.522 4.481 3.960 -0.001 0.000 0.181 231 G C -1.367 173.450 174.900 -0.138 0.000 1.169 231 G CA 0.099 45.093 45.100 -0.177 0.000 0.992 231 G HN 1.306 nan 8.290 nan 0.000 0.490 232 M N 1.009 120.521 119.600 -0.146 0.000 2.263 232 M HA 0.691 5.170 4.480 -0.001 0.000 0.295 232 M C -1.560 174.608 176.300 -0.220 0.000 1.028 232 M CA -0.694 54.510 55.300 -0.161 0.000 0.921 232 M CB 2.145 34.679 32.600 -0.110 0.000 1.601 232 M HN 0.370 nan 8.290 nan 0.000 0.440 233 V N 4.098 123.771 119.914 -0.401 0.000 2.459 233 V HA 0.469 4.589 4.120 -0.001 0.000 0.295 233 V C -0.793 175.126 176.094 -0.292 0.000 1.029 233 V CA -0.714 61.328 62.300 -0.428 0.000 0.874 233 V CB 1.857 33.222 31.823 -0.763 0.000 0.985 233 V HN 0.750 nan 8.190 nan 0.000 0.438 234 D N 5.415 125.744 120.400 -0.118 0.000 2.256 234 D HA 0.528 5.167 4.640 -0.001 0.000 0.240 234 D C -0.353 175.971 176.300 0.039 0.000 1.062 234 D CA -0.173 53.802 54.000 -0.042 0.000 0.832 234 D CB 1.949 42.731 40.800 -0.031 0.000 1.135 234 D HN 0.386 nan 8.370 nan 0.000 0.484 235 M N 2.140 121.780 119.600 0.067 0.000 2.423 235 M HA 0.260 4.739 4.480 -0.001 0.000 0.335 235 M C -1.575 174.772 176.300 0.079 0.000 1.177 235 M CA -1.943 53.437 55.300 0.134 0.000 1.038 235 M CB 1.741 34.382 32.600 0.069 0.000 1.641 235 M HN -0.049 nan 8.290 nan 0.000 0.455 236 P HA -0.155 nan 4.420 nan 0.000 0.220 236 P C 0.447 177.766 177.300 0.031 0.000 1.144 236 P CA 1.311 64.447 63.100 0.060 0.000 0.800 236 P CB -0.293 31.452 31.700 0.075 0.000 0.772 237 N N -1.194 117.518 118.700 0.020 0.000 2.521 237 N HA 0.030 4.769 4.740 -0.001 0.000 0.188 237 N C 1.315 176.815 175.510 -0.017 0.000 1.146 237 N CA 1.142 54.189 53.050 -0.005 0.000 0.893 237 N CB -0.942 37.533 38.487 -0.021 0.000 0.975 237 N HN 0.222 nan 8.380 nan 0.000 0.451 238 G N -1.266 107.526 108.800 -0.012 0.000 2.213 238 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.226 238 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.226 238 G C -0.243 174.635 174.900 -0.036 0.000 0.992 238 G CA -0.036 45.051 45.100 -0.022 0.000 0.632 238 G HN 0.473 nan 8.290 nan 0.000 0.511 239 Q N 0.084 119.857 119.800 -0.046 0.000 2.354 239 Q HA 0.588 4.928 4.340 -0.001 0.000 0.244 239 Q C 0.334 176.311 176.000 -0.039 0.000 0.969 239 Q CA -0.066 55.693 55.803 -0.073 0.000 0.885 239 Q CB 1.037 29.702 28.738 -0.121 0.000 1.241 239 Q HN 0.447 nan 8.270 nan 0.000 0.461 240 R N 1.542 122.008 120.500 -0.057 0.000 2.628 240 R HA 0.451 4.790 4.340 -0.001 0.000 0.288 240 R C -1.815 174.488 176.300 0.004 0.000 0.980 240 R CA -0.463 55.608 56.100 -0.048 0.000 0.891 240 R CB 1.116 31.384 30.300 -0.052 0.000 1.188 240 R HN 0.680 nan 8.270 nan 0.000 0.450 241 Y N 0.847 121.115 120.300 -0.053 0.000 2.588 241 Y HA 0.632 5.181 4.550 -0.002 0.000 0.343 241 Y C -1.100 174.848 175.900 0.081 0.000 1.065 241 Y CA -1.304 56.788 58.100 -0.014 0.000 1.038 241 Y CB 0.951 39.424 38.460 0.023 0.000 1.297 241 Y HN 0.291 nan 8.280 nan 0.000 0.467 242 V N -0.168 119.905 119.914 0.264 0.000 2.713 242 V HA 1.032 5.152 4.120 -0.001 0.000 0.307 242 V C -0.302 175.905 176.094 0.189 0.000 1.052 242 V CA -0.480 61.919 62.300 0.165 0.000 0.967 242 V CB 0.861 32.806 31.823 0.203 0.000 1.019 242 V HN 1.554 nan 8.190 nan 0.000 0.459 243 A N 2.440 125.229 122.820 -0.051 0.000 2.488 243 A HA 0.997 5.316 4.320 -0.001 0.000 0.295 243 A C -0.455 176.891 177.584 -0.397 0.000 1.045 243 A CA -0.107 51.643 52.037 -0.478 0.000 0.703 243 A CB 1.535 20.312 19.000 -0.371 0.000 1.271 243 A HN 2.488 nan 8.150 nan 0.000 0.400 244 A N 1.920 124.436 122.820 -0.507 0.000 2.488 244 A HA 0.848 5.167 4.320 -0.001 0.000 0.298 244 A C -0.933 176.524 177.584 -0.210 0.000 1.044 244 A CA -0.151 51.748 52.037 -0.231 0.000 0.693 244 A CB 1.363 20.327 19.000 -0.060 0.000 1.272 244 A HN 1.690 nan 8.150 nan 0.000 0.402 245 M N 3.165 122.678 119.600 -0.145 0.000 2.371 245 M HA 0.664 5.143 4.480 -0.001 0.000 0.287 245 M C -2.073 174.119 176.300 -0.181 0.000 1.149 245 M CA -0.478 54.755 55.300 -0.112 0.000 0.929 245 M CB 1.813 34.413 32.600 -0.001 0.000 1.683 245 M HN 0.667 nan 8.290 nan 0.000 0.470 246 M N 4.524 123.916 119.600 -0.347 0.000 2.395 246 M HA 0.638 5.117 4.480 -0.001 0.000 0.307 246 M C -1.415 174.642 176.300 -0.405 0.000 1.091 246 M CA -0.789 54.215 55.300 -0.493 0.000 0.919 246 M CB 1.880 33.879 32.600 -1.001 0.000 1.662 246 M HN 0.472 nan 8.290 nan 0.000 0.440 247 V N 2.807 122.641 119.914 -0.133 0.000 2.482 247 V HA 0.405 4.524 4.120 -0.001 0.000 0.295 247 V C -0.130 176.041 176.094 0.129 0.000 1.026 247 V CA -1.075 61.247 62.300 0.037 0.000 0.856 247 V CB 2.091 33.925 31.823 0.018 0.000 1.001 247 V HN 0.718 nan 8.190 nan 0.000 0.424 248 K N 5.394 125.935 120.400 0.235 0.000 2.276 248 K HA 0.661 4.980 4.320 -0.001 0.000 0.283 248 K C -0.033 176.625 176.600 0.096 0.000 1.044 248 K CA -0.478 55.910 56.287 0.167 0.000 0.944 248 K CB 1.096 33.692 32.500 0.161 0.000 1.012 248 K HN 0.837 nan 8.250 nan 0.000 0.472 249 R N 1.577 122.114 120.500 0.063 0.000 2.764 249 R HA 0.508 4.847 4.340 -0.001 0.000 0.270 249 R C -3.134 173.194 176.300 0.046 0.000 1.014 249 R CA -2.196 53.930 56.100 0.044 0.000 0.904 249 R CB 0.569 30.881 30.300 0.021 0.000 1.236 249 R HN 0.230 nan 8.270 nan 0.000 0.466 250 P HA 0.006 nan 4.420 nan 0.000 0.274 250 P C -1.123 176.234 177.300 0.096 0.000 1.231 250 P CA -0.351 62.798 63.100 0.082 0.000 0.790 250 P CB 0.190 31.934 31.700 0.072 0.000 0.951 251 Y N 2.874 123.188 120.300 0.024 0.000 2.852 251 Y HA -0.194 4.355 4.550 -0.002 0.000 0.343 251 Y C 0.975 176.888 175.900 0.021 0.000 1.280 251 Y CA 1.341 59.455 58.100 0.023 0.000 1.604 251 Y CB -0.807 37.665 38.460 0.019 0.000 1.216 251 Y HN 0.433 nan 8.280 nan 0.000 0.541 252 N N 1.915 120.475 118.700 -0.233 0.000 2.741 252 N HA -0.285 4.455 4.740 -0.001 0.000 0.251 252 N C -1.017 174.487 175.510 -0.010 0.000 1.112 252 N CA 1.314 54.296 53.050 -0.114 0.000 0.750 252 N CB -1.275 37.215 38.487 0.005 0.000 1.119 252 N HN 0.659 nan 8.380 nan 0.000 0.561 253 D N 0.346 120.746 120.400 -0.000 0.000 2.382 253 D HA 0.080 4.719 4.640 -0.001 0.000 0.259 253 D C -1.177 175.126 176.300 0.004 0.000 1.224 253 D CA -1.489 52.522 54.000 0.017 0.000 0.894 253 D CB 0.910 41.725 40.800 0.024 0.000 1.127 253 D HN 0.115 nan 8.370 nan 0.000 0.487 254 P HA -0.082 nan 4.420 nan 0.000 0.222 254 P C 1.185 178.488 177.300 0.004 0.000 1.147 254 P CA 0.769 63.871 63.100 0.004 0.000 0.790 254 P CB 0.243 31.948 31.700 0.007 0.000 0.780 255 R N -0.605 119.900 120.500 0.008 0.000 2.120 255 R HA -0.031 4.309 4.340 -0.001 0.000 0.234 255 R C 2.486 178.791 176.300 0.009 0.000 1.123 255 R CA 1.480 57.585 56.100 0.009 0.000 0.975 255 R CB -1.258 29.050 30.300 0.013 0.000 0.866 255 R HN 0.261 nan 8.270 nan 0.000 0.446 256 G N 0.909 109.714 108.800 0.008 0.000 2.404 256 G HA2 -0.292 3.668 3.960 -0.001 0.000 0.215 256 G HA3 -0.292 3.668 3.960 -0.001 0.000 0.215 256 G C 1.593 176.494 174.900 0.002 0.000 1.174 256 G CA 1.019 46.124 45.100 0.008 0.000 0.780 256 G HN 0.445 nan 8.290 nan 0.000 0.537 257 S N 0.868 116.565 115.700 -0.004 0.000 2.355 257 S HA -0.088 4.381 4.470 -0.001 0.000 0.222 257 S C 2.062 176.661 174.600 -0.002 0.000 1.031 257 S CA 1.689 59.886 58.200 -0.006 0.000 0.993 257 S CB -0.350 62.844 63.200 -0.009 0.000 0.859 257 S HN 0.329 nan 8.310 nan 0.000 0.453 258 E N 1.457 121.656 120.200 -0.002 0.000 2.130 258 E HA -0.143 4.206 4.350 -0.001 0.000 0.196 258 E C 1.825 178.425 176.600 0.000 0.000 0.998 258 E CA 1.082 57.480 56.400 -0.002 0.000 0.806 258 E CB -0.695 29.004 29.700 -0.002 0.000 0.738 258 E HN 0.480 nan 8.360 nan 0.000 0.459 259 L N 0.106 121.332 121.223 0.005 0.000 2.083 259 L HA -0.060 4.279 4.340 -0.001 0.000 0.209 259 L C 2.161 179.040 176.870 0.015 0.000 1.083 259 L CA 1.537 56.382 54.840 0.009 0.000 0.752 259 L CB -0.356 41.712 42.059 0.015 0.000 0.899 259 L HN 0.265 nan 8.230 nan 0.000 0.433 260 I N -0.966 119.615 120.570 0.018 0.000 2.179 260 I HA -0.318 3.851 4.170 -0.001 0.000 0.242 260 I C 2.620 178.758 176.117 0.034 0.000 1.088 260 I CA 1.212 62.531 61.300 0.033 0.000 1.357 260 I CB -0.337 37.673 38.000 0.018 0.000 1.051 260 I HN 0.217 nan 8.210 nan 0.000 0.409 261 R N 0.145 120.652 120.500 0.011 0.000 2.091 261 R HA -0.248 4.091 4.340 -0.001 0.000 0.238 261 R C 2.363 178.660 176.300 -0.005 0.000 1.136 261 R CA 1.605 57.705 56.100 -0.001 0.000 0.959 261 R CB -0.339 29.953 30.300 -0.013 0.000 0.856 261 R HN 0.256 nan 8.270 nan 0.000 0.437 262 Q N 0.461 120.256 119.800 -0.009 0.000 2.079 262 Q HA -0.091 4.248 4.340 -0.001 0.000 0.200 262 Q C 1.965 177.943 176.000 -0.038 0.000 0.974 262 Q CA 1.562 57.351 55.803 -0.023 0.000 0.840 262 Q CB -0.101 28.624 28.738 -0.021 0.000 0.898 262 Q HN 0.146 nan 8.270 nan 0.000 0.430 263 V N -0.082 119.818 119.914 -0.023 0.000 2.358 263 V HA -0.213 3.906 4.120 -0.001 0.000 0.246 263 V C 2.341 178.382 176.094 -0.088 0.000 1.047 263 V CA 1.751 64.013 62.300 -0.063 0.000 1.035 263 V CB -0.931 30.891 31.823 -0.003 0.000 0.658 263 V HN 0.430 nan 8.190 nan 0.000 0.452 264 S N -0.377 115.350 115.700 0.047 0.000 2.365 264 S HA -0.299 4.170 4.470 -0.001 0.000 0.225 264 S C 2.196 176.815 174.600 0.033 0.000 1.039 264 S CA 2.242 60.511 58.200 0.115 0.000 1.033 264 S CB -0.259 63.022 63.200 0.136 0.000 0.887 264 S HN 0.537 nan 8.310 nan 0.000 0.447 265 R N 0.079 120.573 120.500 -0.010 0.000 2.080 265 R HA -0.006 4.334 4.340 -0.001 0.000 0.236 265 R C 2.561 178.830 176.300 -0.052 0.000 1.137 265 R CA 2.107 58.197 56.100 -0.018 0.000 0.943 265 R CB -0.355 29.924 30.300 -0.034 0.000 0.846 265 R HN 0.466 nan 8.270 nan 0.000 0.431 266 M N -0.566 118.962 119.600 -0.119 0.000 2.082 266 M HA -0.237 4.242 4.480 -0.001 0.000 0.258 266 M C 2.136 178.243 176.300 -0.322 0.000 1.069 266 M CA 1.722 56.908 55.300 -0.190 0.000 1.102 266 M CB -0.173 32.305 32.600 -0.203 0.000 1.336 266 M HN 0.080 nan 8.290 nan 0.000 0.404 267 V N -1.310 118.330 119.914 -0.457 0.000 2.323 267 V HA -0.263 3.856 4.120 -0.001 0.000 0.244 267 V C 2.036 177.666 176.094 -0.773 0.000 1.041 267 V CA 1.744 63.554 62.300 -0.817 0.000 1.025 267 V CB -0.893 30.245 31.823 -1.142 0.000 0.656 267 V HN 0.392 nan 8.190 nan 0.000 0.451 268 Y N 1.190 121.241 120.300 -0.415 0.000 2.114 268 Y HA -0.336 4.213 4.550 -0.002 0.000 0.282 268 Y C 2.730 178.542 175.900 -0.147 0.000 1.165 268 Y CA 2.255 60.263 58.100 -0.153 0.000 1.148 268 Y CB -0.230 38.251 38.460 0.034 0.000 0.972 268 Y HN 0.299 nan 8.280 nan 0.000 0.504 269 Q N -0.589 119.214 119.800 0.005 0.000 2.124 269 Q HA -0.169 4.170 4.340 -0.001 0.000 0.202 269 Q C 2.506 178.421 176.000 -0.142 0.000 0.977 269 Q CA 1.140 56.929 55.803 -0.023 0.000 0.850 269 Q CB -0.338 28.396 28.738 -0.006 0.000 0.901 269 Q HN 0.616 nan 8.270 nan 0.000 0.429 270 A N 0.742 123.399 122.820 -0.271 0.000 1.877 270 A HA -0.167 4.152 4.320 -0.001 0.000 0.216 270 A C 1.692 179.175 177.584 -0.167 0.000 1.186 270 A CA 1.183 53.055 52.037 -0.274 0.000 0.620 270 A CB -0.671 18.073 19.000 -0.426 0.000 0.822 270 A HN 0.285 nan 8.150 nan 0.000 0.443 271 F N 0.553 120.336 119.950 -0.278 0.000 2.269 271 F HA -0.084 4.442 4.527 -0.002 0.000 0.301 271 F C 2.313 177.962 175.800 -0.250 0.000 1.082 271 F CA 0.939 58.765 58.000 -0.291 0.000 1.360 271 F CB -0.939 37.825 39.000 -0.395 0.000 1.041 271 F HN 0.384 nan 8.300 nan 0.000 0.512 272 E N 0.257 120.403 120.200 -0.090 0.000 2.077 272 E HA -0.196 4.153 4.350 -0.001 0.000 0.193 272 E C 2.120 178.695 176.600 -0.042 0.000 0.989 272 E CA 1.161 57.508 56.400 -0.087 0.000 0.800 272 E CB -0.132 29.524 29.700 -0.072 0.000 0.746 272 E HN 0.399 nan 8.360 nan 0.000 0.452 273 K N 0.286 120.662 120.400 -0.040 0.000 2.057 273 K HA -0.055 4.264 4.320 -0.001 0.000 0.206 273 K C 1.149 177.734 176.600 -0.024 0.000 1.050 273 K CA 0.635 56.903 56.287 -0.032 0.000 0.935 273 K CB -0.050 32.426 32.500 -0.041 0.000 0.715 273 K HN 0.051 nan 8.250 nan 0.000 0.439 274 L N 0.000 121.215 121.223 -0.013 0.000 2.949 274 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 274 L CA 0.000 54.833 54.840 -0.012 0.000 0.813 274 L CB 0.000 42.069 42.059 0.016 0.000 0.961 274 L HN 0.000 nan 8.230 nan 0.000 0.502