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 2aq1_1_H DATA FIRST_RESID 1 DATA SEQUENCE ESQPDPMPDD LHKSSEFTGT MGNMKYLYDD HYVSATKVKS VDKFLAHDLI DATA SEQUENCE YNISDKKLKN YDKVKTELLN EDLAKKYKDE VVDVYGSNYY VNcYFSSKDN DATA SEQUENCE VWWHGKTcMY GGITKHEGNH FDNGNLQNVL VRVYENKRNT ISFEVQTDKK DATA SEQUENCE SVTAQELDIK ARNFLINKKN LYEFNSSPYE TGYIKFIENN GNTFWYDMMP DATA SEQUENCE APGDKFDQSK YLMMYNDNKT VDSKSVKIEV HLTTKNG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.624 176.600 0.040 0.000 1.382 1 E CA 0.000 56.415 56.400 0.024 0.000 0.976 1 E CB 0.000 29.706 29.700 0.009 0.000 0.812 2 S N 1.135 116.870 115.700 0.060 0.000 2.965 2 S HA 0.427 4.896 4.470 -0.001 0.000 0.165 2 S C -0.535 174.139 174.600 0.124 0.000 0.735 2 S CA 0.013 58.270 58.200 0.095 0.000 0.985 2 S CB 0.436 63.693 63.200 0.094 0.000 0.675 2 S HN 0.461 nan 8.310 nan 0.000 0.592 3 Q N 0.811 120.699 119.800 0.147 0.000 2.960 3 Q HA 0.187 4.527 4.340 -0.001 0.000 0.206 3 Q C -3.066 173.064 176.000 0.217 0.000 0.959 3 Q CA -0.860 55.059 55.803 0.193 0.000 1.181 3 Q CB 1.212 30.101 28.738 0.252 0.000 1.778 3 Q HN 0.207 nan 8.270 nan 0.000 0.567 4 P HA 0.067 nan 4.420 nan 0.000 0.267 4 P C -0.876 176.454 177.300 0.050 0.000 1.209 4 P CA 0.038 63.190 63.100 0.087 0.000 0.763 4 P CB 0.434 32.167 31.700 0.055 0.000 0.816 5 D N 4.434 124.749 120.400 -0.143 0.000 2.488 5 D HA 0.046 4.686 4.640 -0.001 0.000 0.238 5 D C -1.795 174.112 176.300 -0.653 0.000 1.138 5 D CA -0.547 53.147 54.000 -0.510 0.000 0.873 5 D CB -0.292 40.272 40.800 -0.393 0.000 1.183 5 D HN 0.317 nan 8.370 nan 0.000 0.458 6 P HA 0.018 nan 4.420 nan 0.000 0.271 6 P C -0.328 176.633 177.300 -0.566 0.000 1.216 6 P CA -0.355 62.180 63.100 -0.941 0.000 0.771 6 P CB 0.571 31.338 31.700 -1.555 0.000 0.864 7 M N 4.952 124.362 119.600 -0.317 0.000 2.240 7 M HA 0.131 4.610 4.480 -0.001 0.000 0.333 7 M C -1.116 175.084 176.300 -0.166 0.000 1.110 7 M CA -2.296 52.885 55.300 -0.198 0.000 1.173 7 M CB -0.386 32.145 32.600 -0.115 0.000 1.458 7 M HN 0.176 nan 8.290 nan 0.000 0.458 8 P HA -0.252 nan 4.420 nan 0.000 0.219 8 P C 0.955 178.241 177.300 -0.023 0.000 1.161 8 P CA 1.592 64.664 63.100 -0.047 0.000 0.909 8 P CB 0.026 31.713 31.700 -0.021 0.000 0.793 9 D N -0.925 119.464 120.400 -0.018 0.000 2.203 9 D HA -0.171 4.469 4.640 -0.001 0.000 0.199 9 D C 1.249 177.559 176.300 0.017 0.000 0.997 9 D CA 1.147 55.151 54.000 0.007 0.000 0.863 9 D CB -0.446 40.356 40.800 0.003 0.000 0.928 9 D HN 0.255 nan 8.370 nan 0.000 0.458 10 D N -0.221 120.166 120.400 -0.021 0.000 2.347 10 D HA 0.005 4.645 4.640 -0.001 0.000 0.215 10 D C 0.666 176.978 176.300 0.019 0.000 0.976 10 D CA 0.207 54.209 54.000 0.002 0.000 0.884 10 D CB 0.562 41.340 40.800 -0.038 0.000 0.915 10 D HN 0.265 nan 8.370 nan 0.000 0.526 11 L N 0.753 121.976 121.223 0.001 0.000 2.309 11 L HA 0.274 4.614 4.340 -0.001 0.000 0.282 11 L C 0.453 177.405 176.870 0.137 0.000 1.036 11 L CA -0.702 54.160 54.840 0.036 0.000 0.806 11 L CB 1.242 43.323 42.059 0.036 0.000 1.220 11 L HN -0.091 nan 8.230 nan 0.000 0.429 12 H N 2.134 121.302 119.070 0.163 0.000 2.972 12 H HA 0.087 4.644 4.556 0.001 0.000 0.343 12 H C -0.530 174.877 175.328 0.132 0.000 1.054 12 H CA 0.056 56.190 56.048 0.143 0.000 1.412 12 H CB 0.598 30.449 29.762 0.148 0.000 1.385 12 H HN 0.398 nan 8.280 nan 0.000 0.600 13 K N 1.345 121.899 120.400 0.257 0.000 2.182 13 K HA 0.108 4.428 4.320 -0.001 0.000 0.262 13 K C 0.811 177.517 176.600 0.177 0.000 0.957 13 K CA -0.343 56.056 56.287 0.186 0.000 0.842 13 K CB 1.906 34.492 32.500 0.143 0.000 1.099 13 K HN 0.661 nan 8.250 nan 0.000 0.438 14 S N 0.530 116.332 115.700 0.169 0.000 2.428 14 S HA -0.161 4.309 4.470 -0.001 0.000 0.230 14 S C 1.878 176.582 174.600 0.173 0.000 1.014 14 S CA 1.415 59.720 58.200 0.174 0.000 0.957 14 S CB -0.266 63.035 63.200 0.168 0.000 0.784 14 S HN 0.644 nan 8.310 nan 0.000 0.499 15 S N 1.756 117.534 115.700 0.130 0.000 2.419 15 S HA -0.062 4.408 4.470 -0.001 0.000 0.233 15 S C 1.577 176.228 174.600 0.084 0.000 1.016 15 S CA 1.029 59.286 58.200 0.094 0.000 0.974 15 S CB -0.674 62.570 63.200 0.074 0.000 0.786 15 S HN 0.694 nan 8.310 nan 0.000 0.492 16 E N 0.034 120.298 120.200 0.106 0.000 2.482 16 E HA 0.155 4.505 4.350 -0.001 0.000 0.196 16 E C -0.308 176.370 176.600 0.130 0.000 1.047 16 E CA 0.066 56.526 56.400 0.099 0.000 0.869 16 E CB 0.044 29.804 29.700 0.101 0.000 0.836 16 E HN 0.665 nan 8.360 nan 0.000 0.520 17 F N 0.900 120.847 119.950 -0.006 0.000 2.388 17 F HA 0.175 4.707 4.527 0.007 0.000 0.358 17 F C 0.722 176.506 175.800 -0.027 0.000 1.122 17 F CA -0.601 57.384 58.000 -0.026 0.000 1.056 17 F CB 1.266 40.238 39.000 -0.048 0.000 1.155 17 F HN -0.231 nan 8.300 nan 0.000 0.461 18 T N 1.662 115.838 114.554 -0.630 0.000 3.085 18 T HA 0.400 4.749 4.350 -0.001 0.000 0.264 18 T C 0.910 175.193 174.700 -0.695 0.000 1.019 18 T CA 0.113 61.926 62.100 -0.479 0.000 0.910 18 T CB -0.286 68.439 68.868 -0.238 0.000 1.059 18 T HN 0.651 nan 8.240 nan 0.000 0.542 19 G N 1.002 108.940 108.800 -1.436 0.000 2.489 19 G HA2 0.437 4.397 3.960 -0.001 0.000 0.271 19 G HA3 0.437 4.397 3.960 -0.001 0.000 0.271 19 G C -0.567 174.008 174.900 -0.543 0.000 1.427 19 G CA -0.540 43.993 45.100 -0.944 0.000 1.057 19 G HN 0.273 nan 8.290 nan 0.000 0.532 20 T N 1.207 115.657 114.554 -0.172 0.000 2.811 20 T HA 0.146 4.496 4.350 -0.001 0.000 0.309 20 T C 1.350 176.021 174.700 -0.048 0.000 1.005 20 T CA -0.270 61.705 62.100 -0.209 0.000 0.955 20 T CB 1.036 69.720 68.868 -0.306 0.000 0.970 20 T HN 0.383 nan 8.240 nan 0.000 0.496 21 M N 3.745 123.346 119.600 0.001 0.000 2.267 21 M HA 0.017 4.497 4.480 -0.001 0.000 0.263 21 M C 2.259 178.443 176.300 -0.194 0.000 1.063 21 M CA 1.589 56.859 55.300 -0.050 0.000 1.090 21 M CB -0.875 31.732 32.600 0.012 0.000 1.392 21 M HN 0.695 nan 8.290 nan 0.000 0.422 22 G N 0.244 108.892 108.800 -0.254 0.000 2.550 22 G HA2 -0.319 3.641 3.960 -0.001 0.000 0.222 22 G HA3 -0.319 3.641 3.960 -0.001 0.000 0.222 22 G C 1.454 176.339 174.900 -0.025 0.000 1.113 22 G CA 1.371 46.403 45.100 -0.113 0.000 0.748 22 G HN 0.539 nan 8.290 nan 0.000 0.585 23 N N -0.268 118.392 118.700 -0.066 0.000 2.331 23 N HA -0.047 4.693 4.740 -0.001 0.000 0.180 23 N C 2.027 177.570 175.510 0.055 0.000 1.019 23 N CA 1.248 54.339 53.050 0.069 0.000 0.881 23 N CB -0.191 38.416 38.487 0.200 0.000 0.972 23 N HN 0.388 nan 8.380 nan 0.000 0.435 24 M N 1.558 120.920 119.600 -0.398 0.000 2.160 24 M HA -0.028 4.452 4.480 -0.001 0.000 0.264 24 M C 1.948 178.077 176.300 -0.286 0.000 1.073 24 M CA 1.542 56.451 55.300 -0.652 0.000 1.142 24 M CB -0.312 31.473 32.600 -1.358 0.000 1.358 24 M HN -0.099 nan 8.290 nan 0.000 0.422 25 K N -1.191 119.091 120.400 -0.196 0.000 2.113 25 K HA -0.268 4.052 4.320 -0.001 0.000 0.208 25 K C 2.114 178.824 176.600 0.184 0.000 1.047 25 K CA 1.932 58.309 56.287 0.150 0.000 0.928 25 K CB -0.681 31.947 32.500 0.214 0.000 0.716 25 K HN 0.500 nan 8.250 nan 0.000 0.446 26 Y N 1.459 121.766 120.300 0.012 0.000 2.165 26 Y HA -0.200 4.351 4.550 0.001 0.000 0.286 26 Y C 1.585 177.340 175.900 -0.240 0.000 1.155 26 Y CA 1.717 59.778 58.100 -0.065 0.000 1.164 26 Y CB -0.127 38.293 38.460 -0.067 0.000 0.978 26 Y HN 0.031 nan 8.280 nan 0.000 0.513 27 L N -1.407 119.679 121.223 -0.229 0.000 2.275 27 L HA -0.196 4.143 4.340 -0.001 0.000 0.215 27 L C 1.194 177.830 176.870 -0.390 0.000 1.119 27 L CA 1.337 55.959 54.840 -0.363 0.000 0.790 27 L CB -0.451 41.456 42.059 -0.253 0.000 0.919 27 L HN 0.311 nan 8.230 nan 0.000 0.443 28 Y N -2.403 118.016 120.300 0.199 0.000 2.426 28 Y HA 0.129 4.678 4.550 -0.001 0.000 0.249 28 Y C 0.605 176.658 175.900 0.255 0.000 1.103 28 Y CA -0.825 57.455 58.100 0.300 0.000 1.256 28 Y CB 0.561 39.247 38.460 0.378 0.000 1.208 28 Y HN -0.049 nan 8.280 nan 0.000 0.519 29 D N 1.703 122.270 120.400 0.279 0.000 2.453 29 D HA 0.060 4.699 4.640 -0.001 0.000 0.223 29 D C -0.418 175.994 176.300 0.186 0.000 1.183 29 D CA 0.172 54.304 54.000 0.220 0.000 0.933 29 D CB -0.239 40.672 40.800 0.185 0.000 1.038 29 D HN 0.148 nan 8.370 nan 0.000 0.513 30 D N 2.785 123.328 120.400 0.237 0.000 2.740 30 D HA -0.310 4.330 4.640 -0.001 0.000 0.231 30 D C -1.453 174.952 176.300 0.175 0.000 1.194 30 D CA 0.986 55.129 54.000 0.239 0.000 0.673 30 D CB -1.277 39.622 40.800 0.164 0.000 0.995 30 D HN 0.594 nan 8.370 nan 0.000 0.411 31 H N 1.095 120.217 119.070 0.086 0.000 3.108 31 H HA 0.562 5.118 4.556 0.001 0.000 0.329 31 H C -1.209 174.114 175.328 -0.008 0.000 0.978 31 H CA -0.545 55.440 56.048 -0.105 0.000 1.413 31 H CB 0.457 30.079 29.762 -0.233 0.000 1.670 31 H HN 0.191 nan 8.280 nan 0.000 0.512 32 Y N 1.349 121.362 120.300 -0.477 0.000 2.662 32 Y HA 0.483 5.033 4.550 -0.001 0.000 0.334 32 Y C -2.089 173.528 175.900 -0.471 0.000 1.185 32 Y CA -1.398 56.383 58.100 -0.531 0.000 1.074 32 Y CB 0.148 38.223 38.460 -0.643 0.000 1.330 32 Y HN 0.271 nan 8.280 nan 0.000 0.458 33 V N 2.226 121.934 119.914 -0.344 0.000 2.465 33 V HA 0.605 4.724 4.120 -0.001 0.000 0.279 33 V C -0.285 175.715 176.094 -0.157 0.000 1.045 33 V CA -0.107 62.057 62.300 -0.225 0.000 0.938 33 V CB 1.303 32.972 31.823 -0.257 0.000 0.986 33 V HN 0.763 nan 8.190 nan 0.000 0.467 34 S N 3.398 119.089 115.700 -0.015 0.000 2.672 34 S HA 0.834 5.303 4.470 -0.001 0.000 0.291 34 S C -0.599 174.035 174.600 0.056 0.000 1.145 34 S CA -0.051 58.191 58.200 0.070 0.000 1.013 34 S CB 1.218 64.566 63.200 0.246 0.000 1.017 34 S HN 1.125 nan 8.310 nan 0.000 0.487 35 A N 2.741 125.575 122.820 0.024 0.000 2.539 35 A HA 0.899 5.219 4.320 -0.001 0.000 0.296 35 A C -0.424 177.166 177.584 0.011 0.000 1.073 35 A CA -0.752 51.289 52.037 0.006 0.000 0.700 35 A CB 1.699 20.674 19.000 -0.042 0.000 1.296 35 A HN 0.894 nan 8.150 nan 0.000 0.405 36 T N -1.091 113.467 114.554 0.007 0.000 2.841 36 T HA 0.653 5.003 4.350 -0.001 0.000 0.285 36 T C -0.384 174.231 174.700 -0.141 0.000 0.991 36 T CA -0.513 61.587 62.100 0.001 0.000 0.966 36 T CB 1.070 69.979 68.868 0.069 0.000 0.962 36 T HN 1.088 nan 8.240 nan 0.000 0.438 37 K N 0.772 121.010 120.400 -0.269 0.000 3.315 37 K HA -0.096 4.223 4.320 -0.001 0.000 0.270 37 K C -0.383 176.120 176.600 -0.162 0.000 1.139 37 K CA 0.541 56.560 56.287 -0.447 0.000 0.806 37 K CB -1.834 30.294 32.500 -0.619 0.000 1.300 37 K HN 1.070 nan 8.250 nan 0.000 0.475 38 V N -2.274 117.605 119.914 -0.060 0.000 3.001 38 V HA 0.785 4.905 4.120 -0.001 0.000 0.314 38 V C -0.466 175.734 176.094 0.177 0.000 1.099 38 V CA -0.957 61.376 62.300 0.054 0.000 0.989 38 V CB 2.173 34.044 31.823 0.080 0.000 1.040 38 V HN 0.269 nan 8.190 nan 0.000 0.434 39 K N 1.460 121.995 120.400 0.225 0.000 2.375 39 K HA 0.588 4.907 4.320 -0.001 0.000 0.249 39 K C -0.106 176.539 176.600 0.074 0.000 0.942 39 K CA -0.164 56.263 56.287 0.235 0.000 0.806 39 K CB 2.258 34.820 32.500 0.103 0.000 1.227 39 K HN 1.197 nan 8.250 nan 0.000 0.430 40 S N 2.111 117.663 115.700 -0.247 0.000 2.481 40 S HA 0.029 4.499 4.470 -0.001 0.000 0.282 40 S C 1.065 175.452 174.600 -0.355 0.000 1.243 40 S CA -0.389 57.321 58.200 -0.817 0.000 1.078 40 S CB 0.380 63.126 63.200 -0.758 0.000 0.916 40 S HN 0.500 nan 8.310 nan 0.000 0.495 41 V N -0.769 118.971 119.914 -0.289 0.000 3.623 41 V HA 0.348 4.467 4.120 -0.001 0.000 0.271 41 V C 0.489 176.520 176.094 -0.106 0.000 1.248 41 V CA 0.571 62.792 62.300 -0.133 0.000 1.156 41 V CB -1.150 30.632 31.823 -0.068 0.000 0.870 41 V HN 0.897 nan 8.190 nan 0.000 0.453 42 D N -0.344 119.970 120.400 -0.144 0.000 2.804 42 D HA 0.305 4.945 4.640 -0.001 0.000 0.309 42 D C -1.534 174.707 176.300 -0.098 0.000 1.311 42 D CA -0.308 53.643 54.000 -0.081 0.000 0.765 42 D CB 2.089 42.872 40.800 -0.027 0.000 1.293 42 D HN 0.295 nan 8.370 nan 0.000 0.434 43 K N -0.178 120.205 120.400 -0.028 0.000 2.469 43 K HA 0.426 4.745 4.320 -0.001 0.000 0.268 43 K C -1.086 175.588 176.600 0.124 0.000 1.027 43 K CA -0.585 55.704 56.287 0.003 0.000 0.893 43 K CB 1.351 33.846 32.500 -0.008 0.000 1.460 43 K HN 0.498 nan 8.250 nan 0.000 0.449 44 F N -0.129 119.804 119.950 -0.028 0.000 2.129 44 F HA 0.342 4.869 4.527 -0.000 0.000 0.234 44 F C -0.123 175.691 175.800 0.023 0.000 1.092 44 F CA -0.333 57.686 58.000 0.031 0.000 1.242 44 F CB 0.241 39.285 39.000 0.073 0.000 1.604 44 F HN 0.265 nan 8.300 nan 0.000 0.527 45 L N 0.770 121.986 121.223 -0.012 0.000 2.567 45 L HA 0.408 4.748 4.340 -0.001 0.000 0.238 45 L C 1.783 178.576 176.870 -0.129 0.000 1.168 45 L CA 0.706 55.434 54.840 -0.187 0.000 0.817 45 L CB 0.006 42.002 42.059 -0.105 0.000 1.409 45 L HN 0.439 nan 8.230 nan 0.000 0.502 46 A N -0.038 122.630 122.820 -0.253 0.000 1.877 46 A HA -0.187 4.133 4.320 -0.001 0.000 0.216 46 A C 1.407 178.980 177.584 -0.018 0.000 1.186 46 A CA 1.792 53.737 52.037 -0.154 0.000 0.620 46 A CB -1.040 17.848 19.000 -0.187 0.000 0.822 46 A HN 0.888 nan 8.150 nan 0.000 0.443 47 H N 0.115 119.203 119.070 0.030 0.000 2.592 47 H HA 0.431 4.987 4.556 -0.001 0.000 0.291 47 H C -0.759 174.603 175.328 0.056 0.000 1.052 47 H CA -0.862 55.215 56.048 0.048 0.000 1.175 47 H CB -1.129 28.669 29.762 0.060 0.000 1.378 47 H HN 0.603 nan 8.280 nan 0.000 0.576 48 D N -0.452 120.109 120.400 0.270 0.000 2.552 48 D HA 0.563 5.203 4.640 -0.001 0.000 0.239 48 D C -0.883 175.442 176.300 0.043 0.000 1.139 48 D CA -0.930 53.153 54.000 0.138 0.000 0.914 48 D CB 1.742 42.623 40.800 0.134 0.000 1.461 48 D HN 0.148 nan 8.370 nan 0.000 0.462 49 L N -0.117 121.094 121.223 -0.021 0.000 2.388 49 L HA 0.579 4.919 4.340 -0.001 0.000 0.264 49 L C -0.715 176.019 176.870 -0.226 0.000 0.998 49 L CA -1.056 53.711 54.840 -0.122 0.000 0.817 49 L CB 2.144 44.148 42.059 -0.091 0.000 1.338 49 L HN 0.406 nan 8.230 nan 0.000 0.414 50 I N 1.330 121.687 120.570 -0.355 0.000 2.441 50 I HA 0.427 4.597 4.170 -0.001 0.000 0.295 50 I C -1.237 174.616 176.117 -0.439 0.000 0.994 50 I CA -0.562 60.538 61.300 -0.335 0.000 1.144 50 I CB 1.685 39.532 38.000 -0.256 0.000 1.314 50 I HN 0.392 nan 8.210 nan 0.000 0.445 51 Y N 3.426 123.665 120.300 -0.103 0.000 2.485 51 Y HA 0.349 4.898 4.550 -0.001 0.000 0.345 51 Y C 0.113 176.007 175.900 -0.009 0.000 0.998 51 Y CA -1.122 56.950 58.100 -0.046 0.000 1.059 51 Y CB 1.240 39.669 38.460 -0.050 0.000 1.234 51 Y HN 0.411 nan 8.280 nan 0.000 0.461 52 N N 3.586 122.374 118.700 0.146 0.000 2.508 52 N HA 0.263 5.003 4.740 -0.001 0.000 0.253 52 N C -1.075 174.517 175.510 0.138 0.000 1.145 52 N CA 0.281 53.406 53.050 0.125 0.000 0.973 52 N CB -0.078 38.456 38.487 0.077 0.000 1.305 52 N HN 0.511 nan 8.380 nan 0.000 0.506 53 I N 0.487 121.158 120.570 0.168 0.000 2.436 53 I HA 0.216 4.385 4.170 -0.001 0.000 0.289 53 I C 0.191 176.427 176.117 0.199 0.000 1.010 53 I CA -0.617 60.779 61.300 0.160 0.000 1.098 53 I CB 1.652 39.744 38.000 0.153 0.000 1.266 53 I HN 0.077 nan 8.210 nan 0.000 0.434 54 S N 3.662 119.395 115.700 0.055 0.000 2.554 54 S HA 0.146 4.616 4.470 -0.001 0.000 0.278 54 S C -0.312 174.110 174.600 -0.296 0.000 1.242 54 S CA -0.471 57.663 58.200 -0.111 0.000 1.051 54 S CB 1.056 64.199 63.200 -0.094 0.000 0.986 54 S HN 0.544 nan 8.310 nan 0.000 0.502 55 D N 1.939 121.880 120.400 -0.766 0.000 2.487 55 D HA 0.005 4.645 4.640 -0.001 0.000 0.243 55 D C 0.596 176.710 176.300 -0.309 0.000 1.154 55 D CA 0.381 53.929 54.000 -0.753 0.000 0.876 55 D CB 0.549 40.787 40.800 -0.937 0.000 1.161 55 D HN 0.543 nan 8.370 nan 0.000 0.478 56 K N 2.949 123.231 120.400 -0.197 0.000 2.387 56 K HA 0.112 4.431 4.320 -0.001 0.000 0.203 56 K C 0.815 177.361 176.600 -0.089 0.000 1.030 56 K CA -0.348 55.872 56.287 -0.112 0.000 1.099 56 K CB 0.668 33.131 32.500 -0.062 0.000 0.863 56 K HN 0.211 nan 8.250 nan 0.000 0.529 57 K N 1.000 121.336 120.400 -0.106 0.000 2.313 57 K HA 0.258 4.577 4.320 -0.001 0.000 0.215 57 K C 1.261 177.830 176.600 -0.051 0.000 1.109 57 K CA 0.103 56.348 56.287 -0.070 0.000 0.895 57 K CB 0.052 32.502 32.500 -0.084 0.000 1.234 57 K HN 0.014 nan 8.250 nan 0.000 0.463 58 L N 0.573 121.763 121.223 -0.055 0.000 2.755 58 L HA 0.407 4.746 4.340 -0.001 0.000 0.243 58 L C 0.415 177.234 176.870 -0.084 0.000 1.579 58 L CA -0.954 53.860 54.840 -0.043 0.000 1.669 58 L CB 0.444 42.500 42.059 -0.005 0.000 2.294 58 L HN -0.106 nan 8.230 nan 0.000 0.588 59 K N 1.194 121.551 120.400 -0.070 0.000 3.202 59 K HA 0.248 4.567 4.320 -0.001 0.000 0.206 59 K C -0.089 176.472 176.600 -0.064 0.000 1.142 59 K CA -0.066 56.164 56.287 -0.095 0.000 0.979 59 K CB 0.415 32.878 32.500 -0.061 0.000 0.863 59 K HN 0.351 nan 8.250 nan 0.000 0.479 60 N N 0.734 119.401 118.700 -0.056 0.000 2.422 60 N HA -0.017 4.722 4.740 -0.001 0.000 0.181 60 N C -0.048 175.646 175.510 0.306 0.000 1.080 60 N CA 0.509 53.630 53.050 0.119 0.000 0.893 60 N CB 0.148 38.756 38.487 0.203 0.000 0.973 60 N HN 0.380 nan 8.380 nan 0.000 0.456 61 Y N -2.611 117.773 120.300 0.140 0.000 2.662 61 Y HA 0.397 4.946 4.550 -0.001 0.000 0.334 61 Y C -1.188 174.760 175.900 0.080 0.000 1.185 61 Y CA -1.446 56.734 58.100 0.134 0.000 1.074 61 Y CB 0.455 39.004 38.460 0.148 0.000 1.330 61 Y HN -0.160 nan 8.280 nan 0.000 0.458 62 D N -1.164 119.382 120.400 0.244 0.000 2.538 62 D HA 0.241 4.881 4.640 -0.001 0.000 0.241 62 D C -0.829 175.610 176.300 0.231 0.000 1.297 62 D CA -0.290 53.809 54.000 0.164 0.000 0.804 62 D CB 0.573 41.407 40.800 0.056 0.000 1.122 62 D HN 0.477 nan 8.370 nan 0.000 0.519 63 K N 0.435 121.019 120.400 0.308 0.000 2.427 63 K HA 0.654 4.974 4.320 -0.001 0.000 0.252 63 K C -1.427 175.313 176.600 0.234 0.000 0.931 63 K CA -1.012 55.435 56.287 0.267 0.000 0.793 63 K CB 3.469 36.152 32.500 0.305 0.000 1.211 63 K HN -0.173 nan 8.250 nan 0.000 0.426 64 V N 2.516 122.470 119.914 0.067 0.000 2.487 64 V HA 0.317 4.437 4.120 -0.001 0.000 0.298 64 V C -0.476 175.438 176.094 -0.300 0.000 1.028 64 V CA -0.877 61.331 62.300 -0.153 0.000 0.860 64 V CB 1.685 33.392 31.823 -0.194 0.000 0.991 64 V HN 0.662 nan 8.190 nan 0.000 0.427 65 K N 2.585 122.619 120.400 -0.611 0.000 2.213 65 K HA 0.585 4.905 4.320 -0.001 0.000 0.270 65 K C -0.462 175.887 176.600 -0.420 0.000 1.002 65 K CA -0.177 55.685 56.287 -0.708 0.000 0.868 65 K CB 1.528 33.268 32.500 -1.265 0.000 1.093 65 K HN 0.741 nan 8.250 nan 0.000 0.454 66 T N 2.557 116.970 114.554 -0.236 0.000 2.823 66 T HA 0.205 4.555 4.350 -0.001 0.000 0.279 66 T C -1.280 173.329 174.700 -0.151 0.000 0.998 66 T CA -0.672 61.309 62.100 -0.198 0.000 0.994 66 T CB 1.101 69.910 68.868 -0.098 0.000 0.960 66 T HN 0.762 nan 8.240 nan 0.000 0.448 67 E N 4.664 124.737 120.200 -0.212 0.000 2.171 67 E HA 0.583 4.933 4.350 -0.001 0.000 0.271 67 E C -1.164 175.451 176.600 0.024 0.000 0.916 67 E CA -0.718 55.609 56.400 -0.121 0.000 0.774 67 E CB 0.885 30.454 29.700 -0.217 0.000 1.128 67 E HN 0.540 nan 8.360 nan 0.000 0.403 68 L N 3.922 125.154 121.223 0.015 0.000 2.313 68 L HA 0.323 4.663 4.340 -0.001 0.000 0.268 68 L C 1.002 177.876 176.870 0.006 0.000 1.010 68 L CA -0.852 54.024 54.840 0.060 0.000 0.814 68 L CB 0.747 42.871 42.059 0.107 0.000 1.304 68 L HN 0.645 nan 8.230 nan 0.000 0.441 69 L N 1.324 122.568 121.223 0.034 0.000 2.129 69 L HA -0.115 4.225 4.340 -0.001 0.000 0.212 69 L C 0.267 177.171 176.870 0.056 0.000 1.087 69 L CA 1.748 56.597 54.840 0.015 0.000 0.757 69 L CB -0.724 41.343 42.059 0.013 0.000 0.896 69 L HN 0.998 nan 8.230 nan 0.000 0.434 70 N N -4.002 114.762 118.700 0.106 0.000 3.046 70 N HA 0.123 4.862 4.740 -0.001 0.000 0.243 70 N C -0.100 175.502 175.510 0.154 0.000 1.452 70 N CA -0.253 52.880 53.050 0.139 0.000 0.882 70 N CB 0.134 38.668 38.487 0.078 0.000 1.425 70 N HN 0.023 nan 8.380 nan 0.000 0.517 71 E N -0.823 119.447 120.200 0.116 0.000 2.274 71 E HA -0.113 4.237 4.350 -0.001 0.000 0.194 71 E C -0.037 176.599 176.600 0.060 0.000 0.996 71 E CA 0.766 57.217 56.400 0.085 0.000 0.840 71 E CB -0.100 29.618 29.700 0.030 0.000 0.772 71 E HN 0.492 nan 8.360 nan 0.000 0.491 72 D N 1.627 122.055 120.400 0.047 0.000 2.077 72 D HA -0.117 4.523 4.640 -0.001 0.000 0.193 72 D C 2.094 178.406 176.300 0.020 0.000 0.989 72 D CA 0.690 54.702 54.000 0.020 0.000 0.831 72 D CB -0.407 40.399 40.800 0.011 0.000 0.979 72 D HN 0.088 nan 8.370 nan 0.000 0.449 73 L N 0.686 121.939 121.223 0.051 0.000 2.054 73 L HA -0.333 4.007 4.340 -0.001 0.000 0.220 73 L C 2.401 179.372 176.870 0.168 0.000 1.081 73 L CA 1.821 56.725 54.840 0.107 0.000 0.780 73 L CB -0.296 41.854 42.059 0.151 0.000 0.893 73 L HN 0.020 nan 8.230 nan 0.000 0.438 74 A N -0.938 121.971 122.820 0.149 0.000 1.898 74 A HA -0.232 4.088 4.320 -0.001 0.000 0.216 74 A C 2.213 179.854 177.584 0.095 0.000 1.181 74 A CA 1.790 53.920 52.037 0.155 0.000 0.620 74 A CB -0.365 18.711 19.000 0.127 0.000 0.819 74 A HN 0.264 nan 8.150 nan 0.000 0.442 75 K N 0.061 120.487 120.400 0.042 0.000 2.034 75 K HA -0.220 4.100 4.320 -0.001 0.000 0.214 75 K C 2.091 178.671 176.600 -0.033 0.000 1.051 75 K CA 2.097 58.385 56.287 0.003 0.000 0.931 75 K CB -0.232 32.262 32.500 -0.011 0.000 0.715 75 K HN 0.514 nan 8.250 nan 0.000 0.446 76 K N -0.703 119.642 120.400 -0.093 0.000 2.107 76 K HA -0.239 4.080 4.320 -0.001 0.000 0.211 76 K C 1.472 177.870 176.600 -0.337 0.000 1.049 76 K CA 2.051 58.174 56.287 -0.272 0.000 0.927 76 K CB -0.134 32.110 32.500 -0.426 0.000 0.714 76 K HN 0.299 nan 8.250 nan 0.000 0.452 77 Y N -0.467 119.859 120.300 0.043 0.000 2.442 77 Y HA 0.135 4.685 4.550 -0.000 0.000 0.250 77 Y C 1.918 177.856 175.900 0.063 0.000 1.113 77 Y CA 0.036 58.176 58.100 0.067 0.000 1.273 77 Y CB 0.271 38.790 38.460 0.098 0.000 1.138 77 Y HN 0.024 nan 8.280 nan 0.000 0.522 78 K N 0.916 121.402 120.400 0.144 0.000 2.117 78 K HA -0.285 4.035 4.320 -0.001 0.000 0.215 78 K C 0.685 177.315 176.600 0.051 0.000 1.053 78 K CA 2.581 58.905 56.287 0.062 0.000 0.935 78 K CB -0.166 32.345 32.500 0.018 0.000 0.719 78 K HN 0.277 nan 8.250 nan 0.000 0.460 79 D N -0.325 120.111 120.400 0.059 0.000 2.407 79 D HA 0.007 4.647 4.640 -0.001 0.000 0.208 79 D C -0.260 176.088 176.300 0.079 0.000 1.083 79 D CA -0.024 54.005 54.000 0.048 0.000 0.844 79 D CB 0.347 41.161 40.800 0.022 0.000 0.967 79 D HN 0.207 nan 8.370 nan 0.000 0.506 80 E N 0.878 121.151 120.200 0.122 0.000 2.442 80 E HA 0.029 4.379 4.350 -0.001 0.000 0.262 80 E C -0.479 176.224 176.600 0.172 0.000 1.004 80 E CA 0.078 56.573 56.400 0.157 0.000 0.928 80 E CB 0.969 30.814 29.700 0.241 0.000 0.937 80 E HN -0.229 nan 8.360 nan 0.000 0.446 81 V N 5.909 125.910 119.914 0.146 0.000 2.427 81 V HA 0.232 4.352 4.120 -0.001 0.000 0.268 81 V C 0.188 176.383 176.094 0.169 0.000 1.046 81 V CA -0.165 62.214 62.300 0.132 0.000 0.970 81 V CB 0.224 32.106 31.823 0.098 0.000 1.001 81 V HN 0.525 nan 8.190 nan 0.000 0.476 82 V N 2.228 122.220 119.914 0.130 0.000 3.164 82 V HA 0.797 4.916 4.120 -0.001 0.000 0.313 82 V C -0.909 175.211 176.094 0.043 0.000 1.188 82 V CA -0.987 61.375 62.300 0.103 0.000 1.058 82 V CB 2.622 34.463 31.823 0.030 0.000 1.110 82 V HN 0.641 nan 8.190 nan 0.000 0.453 83 D N 0.067 120.486 120.400 0.032 0.000 2.433 83 D HA 0.708 5.347 4.640 -0.001 0.000 0.236 83 D C -1.189 175.051 176.300 -0.099 0.000 1.026 83 D CA -0.221 53.786 54.000 0.012 0.000 0.884 83 D CB 2.541 43.429 40.800 0.147 0.000 1.384 83 D HN 0.513 nan 8.370 nan 0.000 0.477 84 V N 1.667 121.517 119.914 -0.106 0.000 2.588 84 V HA 0.381 4.501 4.120 -0.001 0.000 0.304 84 V C -1.321 174.781 176.094 0.014 0.000 1.042 84 V CA -0.762 61.451 62.300 -0.145 0.000 0.877 84 V CB 1.762 33.401 31.823 -0.306 0.000 0.996 84 V HN 0.515 nan 8.190 nan 0.000 0.425 85 Y N 2.646 122.887 120.300 -0.098 0.000 2.386 85 Y HA 0.814 5.364 4.550 -0.000 0.000 0.334 85 Y C 0.168 176.027 175.900 -0.068 0.000 1.002 85 Y CA 0.220 58.290 58.100 -0.049 0.000 1.068 85 Y CB 2.208 40.634 38.460 -0.057 0.000 1.203 85 Y HN 0.882 nan 8.280 nan 0.000 0.443 86 G N 1.448 110.157 108.800 -0.153 0.000 2.430 86 G HA2 0.339 4.299 3.960 -0.001 0.000 0.300 86 G HA3 0.339 4.299 3.960 -0.001 0.000 0.300 86 G C -1.836 172.998 174.900 -0.110 0.000 1.330 86 G CA -0.844 44.223 45.100 -0.055 0.000 0.813 86 G HN 0.539 nan 8.290 nan 0.000 0.487 87 S N -0.493 115.210 115.700 0.004 0.000 2.422 87 S HA 0.506 4.975 4.470 -0.001 0.000 0.308 87 S C 0.379 175.025 174.600 0.077 0.000 1.097 87 S CA -0.548 57.680 58.200 0.047 0.000 1.099 87 S CB -0.515 62.759 63.200 0.122 0.000 0.976 87 S HN 0.830 nan 8.310 nan 0.000 0.471 88 N N 3.288 121.962 118.700 -0.043 0.000 2.495 88 N HA 0.638 5.377 4.740 -0.001 0.000 0.280 88 N C -0.725 174.880 175.510 0.158 0.000 1.168 88 N CA -0.852 52.129 53.050 -0.115 0.000 0.978 88 N CB 0.720 38.931 38.487 -0.460 0.000 1.191 88 N HN 0.634 nan 8.380 nan 0.000 0.497 89 Y N -2.620 117.602 120.300 -0.131 0.000 2.605 89 Y HA 0.503 5.053 4.550 -0.000 0.000 0.343 89 Y C -0.769 174.920 175.900 -0.351 0.000 1.036 89 Y CA -1.110 56.961 58.100 -0.049 0.000 1.065 89 Y CB 1.054 39.552 38.460 0.064 0.000 1.288 89 Y HN 0.552 nan 8.280 nan 0.000 0.481 90 Y N 0.062 120.500 120.300 0.231 0.000 2.585 90 Y HA 0.317 4.867 4.550 -0.001 0.000 0.272 90 Y C 0.310 176.270 175.900 0.100 0.000 1.119 90 Y CA -0.429 57.710 58.100 0.064 0.000 1.255 90 Y CB 0.428 38.914 38.460 0.043 0.000 1.284 90 Y HN 0.347 nan 8.280 nan 0.000 0.499 91 V N 3.161 123.272 119.914 0.328 0.000 2.485 91 V HA 0.005 4.125 4.120 -0.001 0.000 0.287 91 V C 0.102 176.318 176.094 0.204 0.000 1.022 91 V CA 0.119 62.530 62.300 0.184 0.000 1.067 91 V CB -0.033 31.862 31.823 0.119 0.000 0.967 91 V HN 0.601 nan 8.190 nan 0.000 0.479 92 N N 1.600 120.373 118.700 0.122 0.000 2.776 92 N HA -0.181 4.559 4.740 -0.001 0.000 0.250 92 N C -0.186 175.435 175.510 0.185 0.000 1.112 92 N CA 1.032 54.221 53.050 0.231 0.000 0.733 92 N CB -1.496 37.149 38.487 0.264 0.000 1.097 92 N HN 0.810 nan 8.380 nan 0.000 0.558 93 c N 1.710 120.250 118.600 -0.100 0.000 2.281 93 c HA 0.549 5.118 4.570 -0.001 0.000 0.336 93 c C -0.504 173.284 174.090 -0.503 0.000 1.217 93 c CA -0.454 55.782 56.329 -0.156 0.000 1.730 93 c CB -1.394 40.969 42.510 -0.244 0.000 2.338 93 c HN 0.260 nan 8.230 nan 0.000 0.521 94 Y N 6.564 126.876 120.300 0.021 0.000 2.346 94 Y HA 0.709 5.258 4.550 -0.002 0.000 0.332 94 Y C -0.044 175.675 175.900 -0.302 0.000 0.985 94 Y CA -0.689 57.346 58.100 -0.107 0.000 1.112 94 Y CB 1.172 39.622 38.460 -0.016 0.000 1.170 94 Y HN 0.753 nan 8.280 nan 0.000 0.447 95 F N -0.803 118.906 119.950 -0.401 0.000 2.719 95 F HA 0.684 5.211 4.527 -0.001 0.000 0.309 95 F C -0.935 174.667 175.800 -0.330 0.000 1.138 95 F CA -1.210 56.223 58.000 -0.944 0.000 0.943 95 F CB 1.050 39.532 39.000 -0.863 0.000 1.304 95 F HN 0.208 nan 8.300 nan 0.000 0.445 96 S N 0.644 116.400 115.700 0.093 0.000 2.610 96 S HA 0.665 5.135 4.470 -0.001 0.000 0.273 96 S C 0.141 174.781 174.600 0.066 0.000 1.274 96 S CA -0.005 58.288 58.200 0.155 0.000 1.023 96 S CB 1.180 64.584 63.200 0.340 0.000 0.962 96 S HN 0.761 nan 8.310 nan 0.000 0.523 97 S N 2.590 118.220 115.700 -0.117 0.000 2.970 97 S HA 0.450 4.920 4.470 -0.001 0.000 0.165 97 S C -0.348 174.193 174.600 -0.098 0.000 0.813 97 S CA -0.533 57.537 58.200 -0.216 0.000 1.195 97 S CB -0.366 62.491 63.200 -0.571 0.000 0.633 97 S HN 0.842 nan 8.310 nan 0.000 0.543 98 K N 1.763 122.080 120.400 -0.138 0.000 4.685 98 K HA -0.115 4.205 4.320 -0.001 0.000 0.926 98 K C -2.242 174.255 176.600 -0.171 0.000 1.632 98 K CA 0.100 56.324 56.287 -0.105 0.000 1.408 98 K CB -1.053 31.417 32.500 -0.049 0.000 2.811 98 K HN 0.504 nan 8.250 nan 0.000 0.212 99 D N 3.564 123.846 120.400 -0.197 0.000 2.316 99 D HA 0.076 4.716 4.640 -0.001 0.000 0.245 99 D C 0.122 176.381 176.300 -0.067 0.000 1.171 99 D CA -0.299 53.561 54.000 -0.234 0.000 0.856 99 D CB 0.701 41.301 40.800 -0.334 0.000 1.090 99 D HN 0.310 nan 8.370 nan 0.000 0.476 100 N N 1.848 120.536 118.700 -0.019 0.000 2.744 100 N HA 0.035 4.775 4.740 -0.001 0.000 0.290 100 N C -0.450 175.140 175.510 0.133 0.000 1.206 100 N CA 0.052 53.133 53.050 0.050 0.000 1.119 100 N CB -0.131 38.385 38.487 0.048 0.000 1.449 100 N HN 0.196 nan 8.380 nan 0.000 0.514 101 V N 1.590 121.591 119.914 0.145 0.000 6.104 101 V HA -0.283 3.837 4.120 -0.001 0.000 0.260 101 V C -0.092 176.428 176.094 0.710 0.000 0.610 101 V CA 0.408 62.883 62.300 0.292 0.000 0.645 101 V CB -2.184 29.779 31.823 0.233 0.000 0.494 101 V HN 0.754 nan 8.190 nan 0.000 0.545 102 W N -1.932 119.460 121.300 0.154 0.000 3.677 102 W HA -0.145 4.515 4.660 -0.000 0.000 0.320 102 W C 0.156 176.796 176.519 0.203 0.000 0.087 102 W CA -0.643 56.839 57.345 0.229 0.000 0.451 102 W CB -0.689 28.983 29.460 0.353 0.000 0.931 102 W HN 0.393 nan 8.180 nan 0.000 0.437 103 W N 2.984 124.441 121.300 0.261 0.000 2.605 103 W HA 0.253 4.913 4.660 0.000 0.000 0.327 103 W C 0.883 177.421 176.519 0.032 0.000 1.332 103 W CA 0.913 58.324 57.345 0.109 0.000 1.403 103 W CB -0.229 29.254 29.460 0.038 0.000 1.452 103 W HN 0.037 nan 8.180 nan 0.000 0.503 104 H N 3.557 122.740 119.070 0.189 0.000 2.562 104 H HA 0.292 4.848 4.556 -0.000 0.000 0.230 104 H C 0.250 175.635 175.328 0.096 0.000 1.415 104 H CA 0.129 56.262 56.048 0.143 0.000 1.454 104 H CB 0.779 30.625 29.762 0.140 0.000 1.716 104 H HN 0.593 nan 8.280 nan 0.000 0.538 105 G N 2.668 111.595 108.800 0.212 0.000 3.405 105 G HA2 -0.168 3.791 3.960 -0.001 0.000 0.676 105 G HA3 -0.168 3.791 3.960 -0.001 0.000 0.676 105 G C -0.873 174.155 174.900 0.213 0.000 1.039 105 G CA -0.649 44.593 45.100 0.237 0.000 0.855 105 G HN 0.355 nan 8.290 nan 0.000 0.443 106 K N 0.764 121.262 120.400 0.163 0.000 2.426 106 K HA 0.833 5.153 4.320 -0.001 0.000 0.251 106 K C -0.328 176.312 176.600 0.067 0.000 0.941 106 K CA -0.803 55.525 56.287 0.068 0.000 0.808 106 K CB 2.715 34.988 32.500 -0.378 0.000 1.265 106 K HN 0.436 nan 8.250 nan 0.000 0.432 107 T N 0.363 114.882 114.554 -0.058 0.000 2.883 107 T HA 0.534 4.884 4.350 -0.001 0.000 0.296 107 T C -1.360 173.070 174.700 -0.449 0.000 1.117 107 T CA -0.395 61.412 62.100 -0.489 0.000 1.006 107 T CB 0.937 69.212 68.868 -0.989 0.000 1.191 107 T HN 0.682 nan 8.240 nan 0.000 0.508 108 c N 3.542 121.680 118.600 -0.771 0.000 2.707 108 c HA 0.926 5.496 4.570 -0.001 0.000 0.313 108 c C -0.046 173.557 174.090 -0.812 0.000 1.209 108 c CA -0.682 55.156 56.329 -0.818 0.000 1.635 108 c CB 0.781 42.595 42.510 -1.160 0.000 2.206 108 c HN 1.028 nan 8.230 nan 0.000 0.485 109 M N 0.794 120.063 119.600 -0.551 0.000 3.385 109 M HA 0.691 5.171 4.480 -0.001 0.000 0.286 109 M C -2.081 173.979 176.300 -0.400 0.000 1.381 109 M CA -0.748 54.380 55.300 -0.287 0.000 0.813 109 M CB 1.572 34.065 32.600 -0.178 0.000 1.731 109 M HN 0.517 nan 8.290 nan 0.000 0.460 110 Y N -0.115 120.230 120.300 0.074 0.000 2.499 110 Y HA 0.687 5.237 4.550 -0.001 0.000 0.347 110 Y C 0.973 176.900 175.900 0.044 0.000 0.987 110 Y CA 0.431 58.569 58.100 0.063 0.000 1.044 110 Y CB 1.870 40.389 38.460 0.098 0.000 1.245 110 Y HN 1.095 nan 8.280 nan 0.000 0.461 111 G N 1.303 110.199 108.800 0.160 0.000 2.614 111 G HA2 -0.013 3.947 3.960 -0.001 0.000 0.303 111 G HA3 -0.013 3.947 3.960 -0.001 0.000 0.303 111 G C 1.026 175.912 174.900 -0.023 0.000 1.270 111 G CA 0.604 45.743 45.100 0.065 0.000 0.988 111 G HN 2.039 nan 8.290 nan 0.000 0.551 112 G N -1.696 107.077 108.800 -0.046 0.000 2.148 112 G HA2 -0.143 3.817 3.960 -0.001 0.000 0.254 112 G HA3 -0.143 3.817 3.960 -0.001 0.000 0.254 112 G C 0.302 175.120 174.900 -0.137 0.000 0.981 112 G CA 0.926 45.982 45.100 -0.073 0.000 0.670 112 G HN 1.472 nan 8.290 nan 0.000 0.528 113 I N 1.718 122.151 120.570 -0.229 0.000 2.378 113 I HA 0.570 4.740 4.170 -0.001 0.000 0.291 113 I C 0.341 176.231 176.117 -0.378 0.000 0.992 113 I CA -0.227 60.843 61.300 -0.384 0.000 1.154 113 I CB 2.078 39.680 38.000 -0.663 0.000 1.315 113 I HN 0.239 nan 8.210 nan 0.000 0.448 114 T N 2.033 116.453 114.554 -0.223 0.000 2.916 114 T HA 0.357 4.707 4.350 -0.001 0.000 0.298 114 T C -0.564 174.151 174.700 0.026 0.000 1.031 114 T CA -1.068 60.983 62.100 -0.081 0.000 0.993 114 T CB 1.784 70.614 68.868 -0.063 0.000 1.045 114 T HN 0.548 nan 8.240 nan 0.000 0.454 115 K N 1.356 121.845 120.400 0.148 0.000 2.524 115 K HA -0.077 4.242 4.320 -0.001 0.000 0.279 115 K C 0.914 177.598 176.600 0.139 0.000 0.993 115 K CA 0.175 56.566 56.287 0.173 0.000 1.030 115 K CB 0.256 32.852 32.500 0.160 0.000 0.891 115 K HN 0.873 nan 8.250 nan 0.000 0.488 116 H N 2.929 122.057 119.070 0.097 0.000 2.343 116 H HA 0.039 4.594 4.556 -0.001 0.000 0.303 116 H C -0.157 175.278 175.328 0.177 0.000 1.068 116 H CA 1.162 57.303 56.048 0.156 0.000 1.359 116 H CB 0.240 30.075 29.762 0.122 0.000 1.402 116 H HN 0.673 nan 8.280 nan 0.000 0.515 117 E N -0.046 120.184 120.200 0.049 0.000 2.366 117 E HA 0.115 4.465 4.350 -0.001 0.000 0.266 117 E C 0.640 177.214 176.600 -0.044 0.000 1.015 117 E CA 0.683 57.072 56.400 -0.019 0.000 0.906 117 E CB 0.179 29.913 29.700 0.057 0.000 0.979 117 E HN 0.834 nan 8.360 nan 0.000 0.443 118 G N 4.623 113.382 108.800 -0.070 0.000 2.234 118 G HA2 -0.341 3.618 3.960 -0.001 0.000 0.260 118 G HA3 -0.341 3.618 3.960 -0.001 0.000 0.260 118 G C 0.912 175.721 174.900 -0.152 0.000 0.987 118 G CA 0.571 45.622 45.100 -0.082 0.000 0.625 118 G HN 0.606 nan 8.290 nan 0.000 0.532 119 N N 0.653 119.235 118.700 -0.196 0.000 2.322 119 N HA 0.133 4.872 4.740 -0.001 0.000 0.194 119 N C 0.534 175.636 175.510 -0.679 0.000 1.126 119 N CA 0.146 52.970 53.050 -0.376 0.000 0.845 119 N CB -0.035 38.255 38.487 -0.329 0.000 0.976 119 N HN 0.641 nan 8.380 nan 0.000 0.475 120 H N -0.991 117.855 119.070 -0.374 0.000 2.651 120 H HA 0.223 4.779 4.556 -0.001 0.000 0.353 120 H C -0.671 174.433 175.328 -0.375 0.000 1.178 120 H CA -0.566 55.269 56.048 -0.355 0.000 1.224 120 H CB 0.857 30.491 29.762 -0.213 0.000 1.702 120 H HN -0.072 nan 8.280 nan 0.000 0.550 121 F N 1.913 121.913 119.950 0.083 0.000 2.350 121 F HA 0.027 4.553 4.527 -0.001 0.000 0.365 121 F C 1.178 177.003 175.800 0.042 0.000 1.122 121 F CA -0.736 57.286 58.000 0.036 0.000 1.139 121 F CB 0.780 39.791 39.000 0.018 0.000 1.220 121 F HN 0.562 nan 8.300 nan 0.000 0.499 122 D N 0.422 120.923 120.400 0.169 0.000 2.178 122 D HA -0.232 4.408 4.640 -0.001 0.000 0.201 122 D C 1.541 177.903 176.300 0.103 0.000 0.980 122 D CA 1.142 55.205 54.000 0.105 0.000 0.842 122 D CB -0.310 40.528 40.800 0.064 0.000 0.948 122 D HN 0.274 nan 8.370 nan 0.000 0.472 123 N N 0.769 119.542 118.700 0.123 0.000 2.171 123 N HA -0.236 4.504 4.740 -0.001 0.000 0.200 123 N C 1.821 177.371 175.510 0.067 0.000 0.991 123 N CA 2.943 56.042 53.050 0.082 0.000 0.906 123 N CB -0.714 37.812 38.487 0.065 0.000 1.060 123 N HN 0.614 nan 8.380 nan 0.000 0.510 124 G N -1.351 107.507 108.800 0.098 0.000 2.258 124 G HA2 -0.283 3.677 3.960 -0.001 0.000 0.233 124 G HA3 -0.283 3.677 3.960 -0.001 0.000 0.233 124 G C -0.027 174.908 174.900 0.058 0.000 1.006 124 G CA 0.235 45.381 45.100 0.077 0.000 0.620 124 G HN 0.478 nan 8.290 nan 0.000 0.511 125 N N 1.161 119.869 118.700 0.013 0.000 2.411 125 N HA 0.561 5.301 4.740 -0.001 0.000 0.259 125 N C 0.250 175.632 175.510 -0.213 0.000 1.103 125 N CA -0.224 52.774 53.050 -0.087 0.000 0.954 125 N CB 0.944 39.356 38.487 -0.126 0.000 1.085 125 N HN 0.317 nan 8.380 nan 0.000 0.485 126 L N 1.600 122.742 121.223 -0.135 0.000 2.464 126 L HA 0.181 4.521 4.340 -0.001 0.000 0.264 126 L C 0.671 177.342 176.870 -0.331 0.000 1.199 126 L CA 0.060 54.806 54.840 -0.157 0.000 0.818 126 L CB 0.417 42.467 42.059 -0.015 0.000 1.102 126 L HN 0.472 nan 8.230 nan 0.000 0.473 127 Q N 2.129 121.731 119.800 -0.330 0.000 2.278 127 Q HA 0.307 4.647 4.340 -0.001 0.000 0.257 127 Q C -1.047 174.874 176.000 -0.131 0.000 0.928 127 Q CA -0.134 55.489 55.803 -0.300 0.000 0.932 127 Q CB 0.727 29.340 28.738 -0.208 0.000 1.221 127 Q HN 0.458 nan 8.270 nan 0.000 0.434 128 N N 2.479 121.103 118.700 -0.128 0.000 2.509 128 N HA 0.424 5.163 4.740 -0.001 0.000 0.287 128 N C -1.195 174.256 175.510 -0.098 0.000 1.121 128 N CA -0.261 52.732 53.050 -0.096 0.000 0.977 128 N CB 1.633 40.065 38.487 -0.092 0.000 1.167 128 N HN 0.328 nan 8.380 nan 0.000 0.476 129 V N 2.163 122.011 119.914 -0.110 0.000 2.577 129 V HA 0.306 4.426 4.120 -0.001 0.000 0.303 129 V C -0.122 175.838 176.094 -0.223 0.000 1.042 129 V CA -0.904 61.316 62.300 -0.133 0.000 0.872 129 V CB 1.994 33.760 31.823 -0.095 0.000 0.998 129 V HN 0.484 nan 8.190 nan 0.000 0.423 130 L N 5.781 126.858 121.223 -0.244 0.000 2.350 130 L HA 0.704 5.044 4.340 -0.001 0.000 0.275 130 L C -0.530 176.048 176.870 -0.487 0.000 1.099 130 L CA 0.294 54.930 54.840 -0.340 0.000 0.808 130 L CB 1.516 43.425 42.059 -0.249 0.000 1.149 130 L HN 0.469 nan 8.230 nan 0.000 0.442 131 V N 5.555 124.995 119.914 -0.790 0.000 2.444 131 V HA 0.524 4.644 4.120 -0.001 0.000 0.294 131 V C -0.205 175.452 176.094 -0.728 0.000 1.022 131 V CA -0.641 61.111 62.300 -0.913 0.000 0.850 131 V CB 1.494 32.372 31.823 -1.574 0.000 0.992 131 V HN 0.748 nan 8.190 nan 0.000 0.426 132 R N 3.528 123.739 120.500 -0.482 0.000 2.312 132 R HA 0.714 5.054 4.340 -0.001 0.000 0.311 132 R C -1.169 174.869 176.300 -0.438 0.000 1.004 132 R CA -0.645 55.195 56.100 -0.433 0.000 0.902 132 R CB 1.935 32.006 30.300 -0.383 0.000 1.073 132 R HN 0.468 nan 8.270 nan 0.000 0.457 133 V N 4.310 123.959 119.914 -0.443 0.000 2.384 133 V HA 0.276 4.396 4.120 -0.001 0.000 0.287 133 V C -0.953 174.842 176.094 -0.498 0.000 1.020 133 V CA -0.824 61.271 62.300 -0.343 0.000 0.850 133 V CB 0.862 32.614 31.823 -0.118 0.000 0.987 133 V HN 0.611 nan 8.190 nan 0.000 0.436 134 Y N 2.541 122.644 120.300 -0.327 0.000 2.353 134 Y HA 0.489 5.039 4.550 -0.001 0.000 0.340 134 Y C 0.563 176.362 175.900 -0.168 0.000 0.972 134 Y CA -0.614 57.351 58.100 -0.224 0.000 1.157 134 Y CB 1.151 39.468 38.460 -0.238 0.000 1.157 134 Y HN 0.597 nan 8.280 nan 0.000 0.495 135 E N 3.923 124.141 120.200 0.030 0.000 2.109 135 E HA 0.209 4.558 4.350 -0.001 0.000 0.278 135 E C -0.531 176.123 176.600 0.091 0.000 0.954 135 E CA -0.607 55.821 56.400 0.046 0.000 0.779 135 E CB 0.492 30.241 29.700 0.081 0.000 1.093 135 E HN 0.574 nan 8.360 nan 0.000 0.401 136 N N 3.884 122.641 118.700 0.094 0.000 2.738 136 N HA -0.239 4.501 4.740 -0.001 0.000 0.249 136 N C -0.426 175.136 175.510 0.088 0.000 1.047 136 N CA 1.284 54.386 53.050 0.087 0.000 0.707 136 N CB -0.891 37.644 38.487 0.080 0.000 0.937 136 N HN 0.782 nan 8.380 nan 0.000 0.545 137 K N -3.098 117.370 120.400 0.114 0.000 3.584 137 K HA -0.258 4.062 4.320 -0.001 0.000 0.300 137 K C -0.258 176.455 176.600 0.189 0.000 1.285 137 K CA 1.507 57.862 56.287 0.113 0.000 1.008 137 K CB -0.437 32.091 32.500 0.046 0.000 1.271 137 K HN 0.341 nan 8.250 nan 0.000 0.447 138 R N 1.652 122.252 120.500 0.166 0.000 2.297 138 R HA 0.184 4.523 4.340 -0.001 0.000 0.308 138 R C -0.164 176.198 176.300 0.102 0.000 1.029 138 R CA -0.688 55.490 56.100 0.130 0.000 0.929 138 R CB 0.474 30.812 30.300 0.063 0.000 1.046 138 R HN 0.126 nan 8.270 nan 0.000 0.461 139 N N 1.206 119.904 118.700 -0.004 0.000 2.405 139 N HA -0.027 4.713 4.740 -0.001 0.000 0.260 139 N C 0.793 176.171 175.510 -0.221 0.000 1.152 139 N CA 0.129 52.956 53.050 -0.371 0.000 0.948 139 N CB 0.824 38.987 38.487 -0.539 0.000 1.111 139 N HN 0.607 nan 8.380 nan 0.000 0.485 140 T N 1.298 115.729 114.554 -0.204 0.000 3.033 140 T HA 0.171 4.521 4.350 -0.001 0.000 0.248 140 T C 0.900 175.543 174.700 -0.095 0.000 1.040 140 T CA 0.437 62.477 62.100 -0.099 0.000 1.133 140 T CB -0.380 68.465 68.868 -0.038 0.000 0.895 140 T HN 0.530 nan 8.240 nan 0.000 0.465 141 I N -1.728 118.764 120.570 -0.130 0.000 3.004 141 I HA 0.793 4.963 4.170 -0.001 0.000 0.305 141 I C -1.769 174.284 176.117 -0.106 0.000 1.312 141 I CA -1.261 60.002 61.300 -0.062 0.000 0.992 141 I CB 2.471 40.504 38.000 0.056 0.000 1.282 141 I HN -0.078 nan 8.210 nan 0.000 0.449 142 S N 2.122 117.779 115.700 -0.072 0.000 2.588 142 S HA 0.915 5.384 4.470 -0.001 0.000 0.275 142 S C -1.041 173.511 174.600 -0.080 0.000 1.130 142 S CA -0.650 57.453 58.200 -0.161 0.000 0.855 142 S CB 1.988 65.047 63.200 -0.234 0.000 1.116 142 S HN 0.817 nan 8.310 nan 0.000 0.472 143 F N -0.950 118.771 119.950 -0.382 0.000 2.713 143 F HA 0.815 5.342 4.527 -0.000 0.000 0.311 143 F C -1.026 174.545 175.800 -0.380 0.000 1.141 143 F CA -1.093 56.624 58.000 -0.472 0.000 0.939 143 F CB 0.853 39.207 39.000 -1.077 0.000 1.325 143 F HN 0.435 nan 8.300 nan 0.000 0.453 144 E N 1.027 121.153 120.200 -0.122 0.000 2.212 144 E HA 0.665 5.015 4.350 -0.001 0.000 0.270 144 E C -1.019 175.580 176.600 -0.001 0.000 0.956 144 E CA -1.105 55.204 56.400 -0.153 0.000 0.825 144 E CB 2.428 32.077 29.700 -0.084 0.000 1.167 144 E HN 0.703 nan 8.360 nan 0.000 0.400 145 V N -0.299 119.580 119.914 -0.058 0.000 2.919 145 V HA 0.615 4.735 4.120 -0.001 0.000 0.316 145 V C -0.854 175.225 176.094 -0.024 0.000 1.077 145 V CA -0.846 61.467 62.300 0.021 0.000 0.977 145 V CB 1.752 33.605 31.823 0.051 0.000 1.039 145 V HN 0.707 nan 8.190 nan 0.000 0.441 146 Q N 1.049 120.841 119.800 -0.014 0.000 2.356 146 Q HA 0.768 5.107 4.340 -0.001 0.000 0.270 146 Q C -0.985 174.993 176.000 -0.038 0.000 1.058 146 Q CA -0.384 55.403 55.803 -0.027 0.000 0.802 146 Q CB 2.457 31.189 28.738 -0.010 0.000 1.303 146 Q HN 1.058 nan 8.270 nan 0.000 0.444 147 T N 0.380 114.924 114.554 -0.018 0.000 2.916 147 T HA 0.255 4.604 4.350 -0.001 0.000 0.292 147 T C -0.152 174.610 174.700 0.104 0.000 1.055 147 T CA -0.699 61.400 62.100 -0.002 0.000 1.009 147 T CB 1.143 70.015 68.868 0.007 0.000 1.118 147 T HN 0.720 nan 8.240 nan 0.000 0.497 148 D N -0.325 120.144 120.400 0.116 0.000 2.340 148 D HA 0.055 4.694 4.640 -0.001 0.000 0.220 148 D C 0.054 176.401 176.300 0.078 0.000 1.039 148 D CA 0.009 54.141 54.000 0.220 0.000 0.866 148 D CB 0.251 41.190 40.800 0.232 0.000 0.913 148 D HN 0.408 nan 8.370 nan 0.000 0.523 149 K N 0.274 120.669 120.400 -0.008 0.000 2.259 149 K HA 0.354 4.674 4.320 -0.001 0.000 0.252 149 K C 0.490 176.972 176.600 -0.197 0.000 0.936 149 K CA -0.702 55.423 56.287 -0.271 0.000 0.810 149 K CB 2.635 35.005 32.500 -0.215 0.000 1.143 149 K HN -0.261 nan 8.250 nan 0.000 0.427 150 K N 0.349 120.480 120.400 -0.449 0.000 2.044 150 K HA 0.011 4.330 4.320 -0.001 0.000 0.204 150 K C 0.806 177.338 176.600 -0.114 0.000 1.045 150 K CA 0.639 56.753 56.287 -0.287 0.000 0.951 150 K CB 0.169 32.423 32.500 -0.410 0.000 0.738 150 K HN 0.304 nan 8.250 nan 0.000 0.443 151 S N 1.378 116.991 115.700 -0.145 0.000 2.416 151 S HA 0.262 4.731 4.470 -0.001 0.000 0.287 151 S C -1.013 173.539 174.600 -0.080 0.000 1.139 151 S CA -0.606 57.548 58.200 -0.078 0.000 1.058 151 S CB 0.574 63.734 63.200 -0.066 0.000 0.967 151 S HN 0.056 nan 8.310 nan 0.000 0.495 152 V N 6.284 126.171 119.914 -0.045 0.000 2.540 152 V HA 0.613 4.732 4.120 -0.001 0.000 0.302 152 V C 0.255 176.328 176.094 -0.036 0.000 1.035 152 V CA -0.630 61.639 62.300 -0.052 0.000 0.873 152 V CB 1.990 33.788 31.823 -0.041 0.000 0.992 152 V HN 1.011 nan 8.190 nan 0.000 0.428 153 T N 4.251 118.774 114.554 -0.050 0.000 2.934 153 T HA 0.268 4.618 4.350 -0.001 0.000 0.306 153 T C 1.425 176.104 174.700 -0.034 0.000 1.042 153 T CA 0.297 62.371 62.100 -0.043 0.000 1.145 153 T CB 1.224 70.062 68.868 -0.050 0.000 0.982 153 T HN 1.346 nan 8.240 nan 0.000 0.544 154 A N 1.994 124.779 122.820 -0.058 0.000 1.986 154 A HA -0.200 4.119 4.320 -0.001 0.000 0.220 154 A C 2.420 180.041 177.584 0.062 0.000 1.171 154 A CA 2.039 53.977 52.037 -0.165 0.000 0.640 154 A CB -1.020 17.748 19.000 -0.387 0.000 0.811 154 A HN 1.026 nan 8.150 nan 0.000 0.451 155 Q N -0.211 119.573 119.800 -0.026 0.000 2.030 155 Q HA -0.285 4.055 4.340 -0.001 0.000 0.204 155 Q C 2.075 178.052 176.000 -0.038 0.000 0.986 155 Q CA 2.189 57.816 55.803 -0.293 0.000 0.843 155 Q CB -0.291 28.081 28.738 -0.611 0.000 0.904 155 Q HN 0.792 nan 8.270 nan 0.000 0.420 156 E N -0.034 120.159 120.200 -0.011 0.000 2.086 156 E HA -0.236 4.114 4.350 -0.001 0.000 0.200 156 E C 1.998 178.561 176.600 -0.062 0.000 1.012 156 E CA 1.712 58.035 56.400 -0.128 0.000 0.812 156 E CB -0.213 29.257 29.700 -0.382 0.000 0.743 156 E HN 0.507 nan 8.360 nan 0.000 0.453 157 L N 0.434 121.699 121.223 0.070 0.000 2.095 157 L HA -0.116 4.224 4.340 -0.001 0.000 0.204 157 L C 2.523 179.549 176.870 0.259 0.000 1.080 157 L CA 1.062 55.992 54.840 0.152 0.000 0.759 157 L CB -0.566 41.647 42.059 0.257 0.000 0.914 157 L HN 0.232 nan 8.230 nan 0.000 0.439 158 D N 1.007 121.663 120.400 0.427 0.000 2.126 158 D HA -0.236 4.404 4.640 -0.001 0.000 0.190 158 D C 2.133 178.667 176.300 0.390 0.000 1.001 158 D CA 1.735 56.014 54.000 0.465 0.000 0.841 158 D CB -0.067 41.147 40.800 0.689 0.000 0.949 158 D HN 0.241 nan 8.370 nan 0.000 0.446 159 I N 0.132 120.978 120.570 0.461 0.000 2.142 159 I HA -0.262 3.907 4.170 -0.001 0.000 0.240 159 I C 2.551 178.928 176.117 0.432 0.000 1.078 159 I CA 1.198 62.856 61.300 0.597 0.000 1.343 159 I CB -0.190 38.159 38.000 0.582 0.000 1.046 159 I HN -0.000 nan 8.210 nan 0.000 0.405 160 K N 0.716 121.296 120.400 0.302 0.000 2.074 160 K HA -0.209 4.110 4.320 -0.001 0.000 0.209 160 K C 2.207 178.997 176.600 0.316 0.000 1.048 160 K CA 1.699 58.132 56.287 0.243 0.000 0.926 160 K CB -0.311 32.258 32.500 0.116 0.000 0.713 160 K HN 0.363 nan 8.250 nan 0.000 0.444 161 A N 1.443 124.455 122.820 0.319 0.000 1.897 161 A HA -0.127 4.193 4.320 -0.001 0.000 0.215 161 A C 2.021 179.800 177.584 0.326 0.000 1.181 161 A CA 1.085 53.376 52.037 0.423 0.000 0.620 161 A CB -0.260 18.898 19.000 0.262 0.000 0.821 161 A HN 0.189 nan 8.150 nan 0.000 0.443 162 R N -0.626 120.012 120.500 0.229 0.000 2.090 162 R HA -0.101 4.239 4.340 -0.001 0.000 0.228 162 R C 2.088 178.499 176.300 0.185 0.000 1.110 162 R CA 1.268 57.443 56.100 0.126 0.000 0.973 162 R CB -0.461 29.815 30.300 -0.040 0.000 0.869 162 R HN 0.584 nan 8.270 nan 0.000 0.440 163 N N 1.184 120.052 118.700 0.280 0.000 2.069 163 N HA -0.214 4.526 4.740 -0.001 0.000 0.191 163 N C 1.503 177.076 175.510 0.105 0.000 1.031 163 N CA 1.287 54.481 53.050 0.241 0.000 0.852 163 N CB -0.315 38.343 38.487 0.286 0.000 1.018 163 N HN 0.115 nan 8.380 nan 0.000 0.423 164 F N 0.912 120.831 119.950 -0.051 0.000 2.065 164 F HA -0.131 4.396 4.527 -0.000 0.000 0.298 164 F C 1.986 177.604 175.800 -0.304 0.000 1.112 164 F CA 1.541 59.371 58.000 -0.283 0.000 1.212 164 F CB -0.348 38.212 39.000 -0.732 0.000 0.975 164 F HN 0.080 nan 8.300 nan 0.000 0.476 165 L N -0.355 120.830 121.223 -0.062 0.000 2.217 165 L HA -0.149 4.190 4.340 -0.001 0.000 0.211 165 L C 2.353 179.141 176.870 -0.137 0.000 1.107 165 L CA 0.638 55.423 54.840 -0.092 0.000 0.783 165 L CB -0.514 41.547 42.059 0.003 0.000 0.919 165 L HN 0.241 nan 8.230 nan 0.000 0.442 166 I N 0.063 120.574 120.570 -0.098 0.000 2.142 166 I HA -0.313 3.857 4.170 -0.001 0.000 0.240 166 I C 2.186 178.250 176.117 -0.089 0.000 1.078 166 I CA 1.410 62.680 61.300 -0.051 0.000 1.343 166 I CB -0.343 37.704 38.000 0.079 0.000 1.046 166 I HN 0.367 nan 8.210 nan 0.000 0.405 167 N N 0.502 119.106 118.700 -0.160 0.000 2.270 167 N HA -0.174 4.566 4.740 -0.001 0.000 0.181 167 N C 1.798 177.140 175.510 -0.280 0.000 1.016 167 N CA 1.036 53.968 53.050 -0.196 0.000 0.870 167 N CB 0.031 38.405 38.487 -0.188 0.000 0.979 167 N HN 0.260 nan 8.380 nan 0.000 0.431 168 K N 1.072 121.212 120.400 -0.433 0.000 2.214 168 K HA 0.140 4.460 4.320 -0.001 0.000 0.201 168 K C 1.151 177.640 176.600 -0.185 0.000 1.049 168 K CA 0.945 56.989 56.287 -0.405 0.000 0.978 168 K CB 0.418 32.464 32.500 -0.758 0.000 0.842 168 K HN -0.216 nan 8.250 nan 0.000 0.474 169 K N 0.882 121.208 120.400 -0.122 0.000 2.414 169 K HA 0.201 4.521 4.320 -0.001 0.000 0.204 169 K C -0.703 175.920 176.600 0.038 0.000 1.026 169 K CA -0.005 56.295 56.287 0.022 0.000 1.108 169 K CB 0.107 32.687 32.500 0.134 0.000 0.855 169 K HN 0.303 nan 8.250 nan 0.000 0.517 170 N N 1.642 120.326 118.700 -0.027 0.000 2.707 170 N HA -0.223 4.517 4.740 -0.001 0.000 0.253 170 N C 0.880 176.391 175.510 0.001 0.000 0.998 170 N CA 0.053 53.094 53.050 -0.016 0.000 0.751 170 N CB -0.754 37.717 38.487 -0.027 0.000 0.920 170 N HN 0.109 nan 8.380 nan 0.000 0.539 171 L N -0.257 120.946 121.223 -0.034 0.000 2.051 171 L HA -0.130 4.209 4.340 -0.001 0.000 0.214 171 L C 0.022 176.703 176.870 -0.315 0.000 1.076 171 L CA 1.932 56.684 54.840 -0.147 0.000 0.758 171 L CB -0.059 41.739 42.059 -0.435 0.000 0.890 171 L HN 0.304 nan 8.230 nan 0.000 0.433 172 Y N -0.687 119.669 120.300 0.093 0.000 2.391 172 Y HA 0.521 5.071 4.550 -0.001 0.000 0.341 172 Y C 0.283 176.220 175.900 0.062 0.000 0.965 172 Y CA -1.191 56.943 58.100 0.056 0.000 1.067 172 Y CB 1.310 39.793 38.460 0.038 0.000 1.199 172 Y HN 0.047 nan 8.280 nan 0.000 0.450 173 E N 1.227 121.559 120.200 0.220 0.000 2.390 173 E HA 0.218 4.568 4.350 -0.001 0.000 0.249 173 E C 0.076 176.785 176.600 0.181 0.000 0.981 173 E CA -0.820 55.687 56.400 0.179 0.000 0.860 173 E CB 1.181 30.959 29.700 0.130 0.000 1.278 173 E HN 0.604 nan 8.360 nan 0.000 0.416 174 F N 1.312 121.313 119.950 0.084 0.000 2.069 174 F HA -0.210 4.312 4.527 -0.007 0.000 0.298 174 F C 1.471 177.316 175.800 0.075 0.000 1.113 174 F CA 2.132 60.176 58.000 0.074 0.000 1.214 174 F CB -0.117 38.915 39.000 0.054 0.000 0.978 174 F HN 0.390 nan 8.300 nan 0.000 0.474 175 N N -1.402 117.310 118.700 0.020 0.000 2.176 175 N HA 0.001 4.740 4.740 -0.001 0.000 0.187 175 N C 0.892 176.397 175.510 -0.008 0.000 1.043 175 N CA 0.962 53.988 53.050 -0.040 0.000 0.851 175 N CB -0.073 38.477 38.487 0.105 0.000 1.018 175 N HN 0.190 nan 8.380 nan 0.000 0.436 176 S N -1.564 114.171 115.700 0.059 0.000 3.605 176 S HA 0.592 5.061 4.470 -0.001 0.000 0.301 176 S C -1.416 173.253 174.600 0.116 0.000 1.083 176 S CA -0.695 57.562 58.200 0.096 0.000 1.109 176 S CB 0.884 64.131 63.200 0.078 0.000 1.364 176 S HN 0.084 nan 8.310 nan 0.000 0.758 177 S N 0.613 116.378 115.700 0.109 0.000 2.546 177 S HA 0.599 5.069 4.470 -0.001 0.000 0.274 177 S C -2.448 172.152 174.600 0.000 0.000 1.121 177 S CA -1.365 56.897 58.200 0.103 0.000 0.887 177 S CB 1.815 65.133 63.200 0.196 0.000 1.094 177 S HN 0.500 nan 8.310 nan 0.000 0.474 178 P HA 0.089 nan 4.420 nan 0.000 0.242 178 P C -0.617 176.449 177.300 -0.390 0.000 1.197 178 P CA 0.546 63.444 63.100 -0.337 0.000 0.765 178 P CB -0.224 31.147 31.700 -0.549 0.000 0.936 179 Y N -0.714 119.605 120.300 0.032 0.000 2.409 179 Y HA 0.267 4.817 4.550 0.000 0.000 0.339 179 Y C 1.779 177.717 175.900 0.065 0.000 1.033 179 Y CA -0.884 57.239 58.100 0.038 0.000 1.094 179 Y CB 1.670 40.140 38.460 0.018 0.000 1.210 179 Y HN -0.290 nan 8.280 nan 0.000 0.456 180 E N 1.119 121.463 120.200 0.239 0.000 2.030 180 E HA -0.014 4.336 4.350 -0.001 0.000 0.189 180 E C 0.212 176.923 176.600 0.184 0.000 0.974 180 E CA 1.212 57.717 56.400 0.175 0.000 0.807 180 E CB 0.093 29.875 29.700 0.137 0.000 0.771 180 E HN 0.684 nan 8.360 nan 0.000 0.451 181 T N -2.573 112.089 114.554 0.180 0.000 2.924 181 T HA 0.816 5.166 4.350 -0.001 0.000 0.291 181 T C 0.039 174.836 174.700 0.161 0.000 1.045 181 T CA -0.555 61.652 62.100 0.178 0.000 1.015 181 T CB 1.946 70.906 68.868 0.153 0.000 1.103 181 T HN 0.182 nan 8.240 nan 0.000 0.496 182 G N 1.051 109.968 108.800 0.195 0.000 2.750 182 G HA2 0.576 4.536 3.960 -0.001 0.000 0.298 182 G HA3 0.576 4.536 3.960 -0.001 0.000 0.298 182 G C -1.672 173.400 174.900 0.287 0.000 1.412 182 G CA -0.998 44.183 45.100 0.135 0.000 1.078 182 G HN 1.092 nan 8.290 nan 0.000 0.573 183 Y N 0.585 120.962 120.300 0.129 0.000 2.553 183 Y HA 0.828 5.378 4.550 -0.001 0.000 0.347 183 Y C -1.069 174.942 175.900 0.185 0.000 1.019 183 Y CA -1.841 56.399 58.100 0.232 0.000 1.032 183 Y CB 2.041 40.658 38.460 0.262 0.000 1.284 183 Y HN 0.586 nan 8.280 nan 0.000 0.466 184 I N 3.504 124.242 120.570 0.281 0.000 2.378 184 I HA 0.438 4.608 4.170 -0.001 0.000 0.291 184 I C -1.101 175.071 176.117 0.091 0.000 0.992 184 I CA -0.808 60.512 61.300 0.034 0.000 1.154 184 I CB 1.021 39.043 38.000 0.037 0.000 1.315 184 I HN 0.810 nan 8.210 nan 0.000 0.448 185 K N 7.239 127.590 120.400 -0.082 0.000 2.274 185 K HA 0.436 4.755 4.320 -0.001 0.000 0.262 185 K C -1.682 174.663 176.600 -0.425 0.000 0.961 185 K CA -0.542 55.728 56.287 -0.028 0.000 0.833 185 K CB 0.991 33.589 32.500 0.163 0.000 1.102 185 K HN 0.422 nan 8.250 nan 0.000 0.436 186 F N 4.387 124.012 119.950 -0.541 0.000 2.404 186 F HA 0.407 4.933 4.527 -0.001 0.000 0.339 186 F C 0.106 175.689 175.800 -0.360 0.000 1.105 186 F CA -0.743 56.900 58.000 -0.596 0.000 1.087 186 F CB 0.988 39.284 39.000 -1.172 0.000 1.143 186 F HN 0.295 nan 8.300 nan 0.000 0.491 187 I N 3.039 123.585 120.570 -0.040 0.000 2.390 187 I HA 0.221 4.391 4.170 -0.001 0.000 0.283 187 I C -0.192 175.965 176.117 0.067 0.000 1.016 187 I CA -0.354 60.958 61.300 0.021 0.000 1.151 187 I CB 0.852 38.849 38.000 -0.005 0.000 1.293 187 I HN 0.564 nan 8.210 nan 0.000 0.458 188 E N 4.637 124.908 120.200 0.118 0.000 2.345 188 E HA 0.145 4.494 4.350 -0.001 0.000 0.259 188 E C 0.513 177.156 176.600 0.071 0.000 1.117 188 E CA -0.361 56.109 56.400 0.116 0.000 0.913 188 E CB 0.832 30.626 29.700 0.155 0.000 1.057 188 E HN 0.662 nan 8.360 nan 0.000 0.432 189 N N 1.360 120.095 118.700 0.058 0.000 2.244 189 N HA -0.185 4.555 4.740 -0.001 0.000 0.183 189 N C 1.038 176.570 175.510 0.037 0.000 1.016 189 N CA 0.887 53.960 53.050 0.038 0.000 0.866 189 N CB -0.249 38.257 38.487 0.031 0.000 0.980 189 N HN 0.379 nan 8.380 nan 0.000 0.430 190 N N 0.271 118.997 118.700 0.044 0.000 2.521 190 N HA 0.049 4.789 4.740 -0.001 0.000 0.188 190 N C 1.240 176.777 175.510 0.045 0.000 1.146 190 N CA 0.876 53.950 53.050 0.040 0.000 0.893 190 N CB -0.036 38.474 38.487 0.038 0.000 0.975 190 N HN 0.478 nan 8.380 nan 0.000 0.451 191 G N 0.041 108.873 108.800 0.053 0.000 2.241 191 G HA2 -0.351 3.609 3.960 -0.001 0.000 0.244 191 G HA3 -0.351 3.609 3.960 -0.001 0.000 0.244 191 G C 0.012 174.956 174.900 0.074 0.000 0.998 191 G CA 0.088 45.220 45.100 0.052 0.000 0.621 191 G HN 0.723 nan 8.290 nan 0.000 0.519 192 N N 2.009 120.765 118.700 0.093 0.000 2.429 192 N HA 0.407 5.147 4.740 -0.001 0.000 0.271 192 N C 0.635 176.268 175.510 0.204 0.000 1.272 192 N CA 1.196 54.325 53.050 0.133 0.000 0.921 192 N CB 0.342 38.904 38.487 0.125 0.000 1.128 192 N HN 0.626 nan 8.380 nan 0.000 0.481 193 T N 1.352 116.027 114.554 0.201 0.000 2.929 193 T HA 0.680 5.030 4.350 -0.001 0.000 0.284 193 T C -0.204 174.722 174.700 0.377 0.000 1.014 193 T CA -0.800 61.432 62.100 0.220 0.000 1.051 193 T CB 0.549 69.501 68.868 0.140 0.000 1.028 193 T HN 0.397 nan 8.240 nan 0.000 0.485 194 F N -0.564 119.483 119.950 0.162 0.000 2.645 194 F HA 0.851 5.377 4.527 -0.001 0.000 0.310 194 F C -1.605 174.323 175.800 0.214 0.000 1.102 194 F CA -1.542 56.528 58.000 0.116 0.000 0.952 194 F CB 1.505 40.479 39.000 -0.043 0.000 1.326 194 F HN 0.908 nan 8.300 nan 0.000 0.456 195 W N 1.161 122.520 121.300 0.098 0.000 3.107 195 W HA 0.688 5.347 4.660 -0.001 0.000 0.331 195 W C -2.788 173.837 176.519 0.177 0.000 1.204 195 W CA -1.875 55.506 57.345 0.059 0.000 1.184 195 W CB 0.644 30.193 29.460 0.149 0.000 1.421 195 W HN 0.771 nan 8.180 nan 0.000 0.544 196 Y N 1.352 121.904 120.300 0.420 0.000 2.446 196 Y HA 0.179 4.729 4.550 -0.000 0.000 0.345 196 Y C 0.382 176.566 175.900 0.474 0.000 0.984 196 Y CA -1.128 57.100 58.100 0.213 0.000 1.058 196 Y CB 2.134 40.748 38.460 0.256 0.000 1.220 196 Y HN 0.262 nan 8.280 nan 0.000 0.455 197 D N 2.600 123.314 120.400 0.523 0.000 2.351 197 D HA 0.148 4.788 4.640 -0.001 0.000 0.251 197 D C 0.140 176.739 176.300 0.500 0.000 1.137 197 D CA 0.187 54.497 54.000 0.517 0.000 0.879 197 D CB 1.324 42.296 40.800 0.287 0.000 1.181 197 D HN 0.645 nan 8.370 nan 0.000 0.448 198 M N 2.271 122.137 119.600 0.442 0.000 2.441 198 M HA 0.095 4.574 4.480 -0.001 0.000 0.244 198 M C 0.079 176.577 176.300 0.330 0.000 1.122 198 M CA 0.200 55.742 55.300 0.404 0.000 1.041 198 M CB 0.380 33.158 32.600 0.297 0.000 1.438 198 M HN 0.190 nan 8.290 nan 0.000 0.484 199 M N 1.600 121.381 119.600 0.301 0.000 2.423 199 M HA 0.439 4.919 4.480 -0.001 0.000 0.335 199 M C -2.327 174.044 176.300 0.119 0.000 1.177 199 M CA -2.842 52.566 55.300 0.181 0.000 1.038 199 M CB 0.842 33.588 32.600 0.243 0.000 1.641 199 M HN -0.212 nan 8.290 nan 0.000 0.455 200 P HA 0.228 nan 4.420 nan 0.000 0.274 200 P C -0.772 176.374 177.300 -0.257 0.000 1.231 200 P CA -0.360 62.516 63.100 -0.373 0.000 0.790 200 P CB 0.381 31.352 31.700 -1.214 0.000 0.951 201 A N 4.530 127.214 122.820 -0.227 0.000 2.507 201 A HA 0.289 4.608 4.320 -0.001 0.000 0.235 201 A C -1.931 175.540 177.584 -0.188 0.000 1.070 201 A CA -0.782 50.913 52.037 -0.571 0.000 0.768 201 A CB -1.747 17.144 19.000 -0.181 0.000 1.011 201 A HN 0.439 nan 8.150 nan 0.000 0.502 202 P HA 0.425 nan 4.420 nan 0.000 0.268 202 P C 0.677 178.042 177.300 0.108 0.000 1.208 202 P CA 1.438 64.560 63.100 0.036 0.000 0.777 202 P CB 0.563 32.277 31.700 0.022 0.000 0.875 203 G N 1.961 110.831 108.800 0.117 0.000 2.318 203 G HA2 -0.006 3.954 3.960 -0.001 0.000 0.367 203 G HA3 -0.006 3.954 3.960 -0.001 0.000 0.367 203 G C -0.635 174.243 174.900 -0.036 0.000 1.260 203 G CA 0.167 45.300 45.100 0.057 0.000 1.055 203 G HN 0.516 nan 8.290 nan 0.000 0.484 204 D N -0.388 119.976 120.400 -0.060 0.000 2.500 204 D HA 0.192 4.832 4.640 -0.001 0.000 0.217 204 D C 0.543 176.781 176.300 -0.103 0.000 1.159 204 D CA 0.442 54.327 54.000 -0.192 0.000 0.828 204 D CB 0.515 41.236 40.800 -0.133 0.000 1.039 204 D HN 0.586 nan 8.370 nan 0.000 0.512 205 K N -0.082 120.361 120.400 0.071 0.000 2.267 205 K HA 0.489 4.809 4.320 -0.001 0.000 0.246 205 K C -1.447 175.386 176.600 0.388 0.000 0.954 205 K CA -0.949 55.435 56.287 0.162 0.000 0.824 205 K CB 2.198 34.750 32.500 0.086 0.000 1.167 205 K HN -0.104 nan 8.250 nan 0.000 0.431 206 F N 2.167 122.230 119.950 0.187 0.000 2.427 206 F HA 0.210 4.736 4.527 -0.002 0.000 0.348 206 F C -0.802 175.011 175.800 0.022 0.000 1.125 206 F CA -1.270 56.788 58.000 0.097 0.000 0.989 206 F CB 1.090 40.105 39.000 0.024 0.000 1.165 206 F HN 0.403 nan 8.300 nan 0.000 0.442 207 D N 5.552 125.600 120.400 -0.587 0.000 2.411 207 D HA 0.144 4.784 4.640 -0.001 0.000 0.225 207 D C 0.817 176.622 176.300 -0.825 0.000 1.156 207 D CA 0.207 53.900 54.000 -0.511 0.000 0.874 207 D CB 1.113 41.754 40.800 -0.265 0.000 1.034 207 D HN 0.778 nan 8.370 nan 0.000 0.502 208 Q N 1.593 120.969 119.800 -0.706 0.000 2.030 208 Q HA -0.177 4.163 4.340 -0.001 0.000 0.204 208 Q C 1.791 177.547 176.000 -0.406 0.000 0.986 208 Q CA 1.476 56.989 55.803 -0.483 0.000 0.843 208 Q CB -0.111 28.540 28.738 -0.145 0.000 0.904 208 Q HN 0.459 nan 8.270 nan 0.000 0.420 209 S N 0.576 115.891 115.700 -0.642 0.000 2.365 209 S HA -0.264 4.205 4.470 -0.001 0.000 0.225 209 S C 1.911 176.358 174.600 -0.256 0.000 1.039 209 S CA 1.929 59.748 58.200 -0.636 0.000 1.033 209 S CB -0.116 62.745 63.200 -0.566 0.000 0.887 209 S HN 0.204 nan 8.310 nan 0.000 0.447 210 K N -0.293 119.952 120.400 -0.258 0.000 2.057 210 K HA -0.087 4.233 4.320 -0.001 0.000 0.206 210 K C 1.972 178.420 176.600 -0.254 0.000 1.050 210 K CA 1.658 57.813 56.287 -0.221 0.000 0.935 210 K CB -0.801 31.603 32.500 -0.160 0.000 0.715 210 K HN 0.534 nan 8.250 nan 0.000 0.439 211 Y N 0.872 120.978 120.300 -0.323 0.000 2.128 211 Y HA -0.143 4.407 4.550 0.001 0.000 0.284 211 Y C 1.502 177.229 175.900 -0.288 0.000 1.154 211 Y CA 1.858 59.822 58.100 -0.227 0.000 1.149 211 Y CB -0.104 38.293 38.460 -0.104 0.000 0.976 211 Y HN 0.018 nan 8.280 nan 0.000 0.505 212 L N -0.111 120.969 121.223 -0.238 0.000 2.376 212 L HA -0.190 4.150 4.340 -0.001 0.000 0.219 212 L C 2.519 179.001 176.870 -0.648 0.000 1.133 212 L CA 0.974 55.684 54.840 -0.217 0.000 0.816 212 L CB -0.452 41.802 42.059 0.325 0.000 0.933 212 L HN 0.395 nan 8.230 nan 0.000 0.449 213 M N 0.564 119.548 119.600 -1.026 0.000 2.279 213 M HA -0.242 4.238 4.480 -0.001 0.000 0.264 213 M C 2.453 178.256 176.300 -0.829 0.000 1.062 213 M CA 1.520 55.939 55.300 -1.470 0.000 1.099 213 M CB -0.052 31.965 32.600 -0.972 0.000 1.394 213 M HN 0.375 nan 8.290 nan 0.000 0.426 214 M N -0.822 118.320 119.600 -0.764 0.000 2.116 214 M HA -0.280 4.199 4.480 -0.001 0.000 0.255 214 M C 1.109 177.110 176.300 -0.500 0.000 1.075 214 M CA 2.048 56.938 55.300 -0.684 0.000 1.087 214 M CB -1.637 30.411 32.600 -0.920 0.000 1.340 214 M HN 0.273 nan 8.290 nan 0.000 0.402 215 Y N 2.111 122.209 120.300 -0.337 0.000 2.688 215 Y HA -0.063 4.486 4.550 -0.001 0.000 0.311 215 Y C 2.068 177.936 175.900 -0.054 0.000 1.185 215 Y CA 0.646 58.658 58.100 -0.146 0.000 1.336 215 Y CB -1.198 37.251 38.460 -0.018 0.000 1.015 215 Y HN 0.645 nan 8.280 nan 0.000 0.522 216 N N 0.197 118.907 118.700 0.017 0.000 2.354 216 N HA -0.184 4.555 4.740 -0.001 0.000 0.179 216 N C 1.314 176.850 175.510 0.044 0.000 1.021 216 N CA 0.961 54.060 53.050 0.082 0.000 0.887 216 N CB -0.404 38.119 38.487 0.059 0.000 0.974 216 N HN 0.267 nan 8.380 nan 0.000 0.437 217 D N 0.869 121.266 120.400 -0.004 0.000 2.280 217 D HA -0.293 4.347 4.640 -0.001 0.000 0.206 217 D C 0.427 176.736 176.300 0.015 0.000 0.988 217 D CA 1.082 55.076 54.000 -0.010 0.000 0.886 217 D CB -0.818 39.948 40.800 -0.055 0.000 0.914 217 D HN 0.379 nan 8.370 nan 0.000 0.473 218 N N -1.146 117.578 118.700 0.039 0.000 2.714 218 N HA -0.258 4.481 4.740 -0.001 0.000 0.250 218 N C -0.888 174.622 175.510 -0.001 0.000 1.117 218 N CA 1.011 54.076 53.050 0.026 0.000 0.719 218 N CB -1.223 37.285 38.487 0.036 0.000 1.081 218 N HN 0.368 nan 8.380 nan 0.000 0.557 219 K N 0.731 121.114 120.400 -0.029 0.000 2.504 219 K HA 0.046 4.366 4.320 -0.001 0.000 0.278 219 K C -0.150 176.407 176.600 -0.071 0.000 1.025 219 K CA 0.801 57.026 56.287 -0.103 0.000 1.093 219 K CB 0.036 32.398 32.500 -0.230 0.000 0.873 219 K HN 0.314 nan 8.250 nan 0.000 0.483 220 T N 1.183 115.700 114.554 -0.061 0.000 2.895 220 T HA 0.659 5.009 4.350 -0.001 0.000 0.283 220 T C 0.014 174.708 174.700 -0.008 0.000 1.014 220 T CA -0.568 61.514 62.100 -0.030 0.000 1.037 220 T CB 1.335 70.195 68.868 -0.014 0.000 1.006 220 T HN 0.448 nan 8.240 nan 0.000 0.468 221 V N -0.983 118.945 119.914 0.024 0.000 3.158 221 V HA 0.782 4.902 4.120 -0.001 0.000 0.315 221 V C -1.072 175.054 176.094 0.053 0.000 1.148 221 V CA -1.231 61.113 62.300 0.074 0.000 1.042 221 V CB 1.771 33.685 31.823 0.152 0.000 1.101 221 V HN 0.988 nan 8.190 nan 0.000 0.448 222 D N 0.543 120.982 120.400 0.066 0.000 2.373 222 D HA 0.431 5.070 4.640 -0.001 0.000 0.227 222 D C 1.283 177.623 176.300 0.067 0.000 1.091 222 D CA 0.384 54.415 54.000 0.051 0.000 0.840 222 D CB 1.832 42.659 40.800 0.045 0.000 1.060 222 D HN 0.835 nan 8.370 nan 0.000 0.502 223 S N 4.081 119.827 115.700 0.077 0.000 2.359 223 S HA -0.273 4.197 4.470 -0.001 0.000 0.224 223 S C 1.825 176.466 174.600 0.068 0.000 1.035 223 S CA 0.807 59.060 58.200 0.088 0.000 1.018 223 S CB -0.305 62.972 63.200 0.128 0.000 0.876 223 S HN 0.547 nan 8.310 nan 0.000 0.448 224 K N 1.237 121.694 120.400 0.095 0.000 2.034 224 K HA -0.178 4.141 4.320 -0.001 0.000 0.214 224 K C 2.528 179.141 176.600 0.022 0.000 1.051 224 K CA 2.126 58.445 56.287 0.053 0.000 0.931 224 K CB -0.329 32.221 32.500 0.083 0.000 0.715 224 K HN 0.701 nan 8.250 nan 0.000 0.446 225 S N -0.375 115.344 115.700 0.032 0.000 2.475 225 S HA 0.044 4.514 4.470 -0.001 0.000 0.224 225 S C 0.868 175.479 174.600 0.019 0.000 1.042 225 S CA -0.260 57.952 58.200 0.021 0.000 0.935 225 S CB -0.058 63.159 63.200 0.029 0.000 0.801 225 S HN 0.113 nan 8.310 nan 0.000 0.509 226 V N 2.805 122.743 119.914 0.040 0.000 2.814 226 V HA 0.241 4.361 4.120 -0.001 0.000 0.307 226 V C 0.011 176.106 176.094 0.001 0.000 1.089 226 V CA 0.416 62.749 62.300 0.055 0.000 1.212 226 V CB 0.666 32.560 31.823 0.119 0.000 0.912 226 V HN 0.364 nan 8.190 nan 0.000 0.497 227 K N 5.262 125.652 120.400 -0.017 0.000 2.166 227 K HA 0.721 5.041 4.320 -0.001 0.000 0.245 227 K C -0.937 175.559 176.600 -0.173 0.000 0.967 227 K CA -0.464 55.770 56.287 -0.089 0.000 0.863 227 K CB 1.427 33.883 32.500 -0.074 0.000 1.107 227 K HN 0.638 nan 8.250 nan 0.000 0.436 228 I N 2.458 122.860 120.570 -0.279 0.000 2.571 228 I HA 0.269 4.439 4.170 -0.001 0.000 0.289 228 I C -0.941 174.952 176.117 -0.374 0.000 1.115 228 I CA -0.606 60.415 61.300 -0.465 0.000 1.045 228 I CB 2.202 39.862 38.000 -0.566 0.000 1.238 228 I HN 0.520 nan 8.210 nan 0.000 0.424 229 E N 5.678 125.678 120.200 -0.335 0.000 2.210 229 E HA 0.489 4.839 4.350 -0.001 0.000 0.266 229 E C -0.992 175.391 176.600 -0.363 0.000 0.883 229 E CA -0.885 55.342 56.400 -0.288 0.000 0.761 229 E CB 3.368 32.985 29.700 -0.139 0.000 1.156 229 E HN 0.335 nan 8.360 nan 0.000 0.412 230 V N 3.156 122.843 119.914 -0.378 0.000 2.394 230 V HA 0.277 4.396 4.120 -0.001 0.000 0.282 230 V C -0.934 174.860 176.094 -0.500 0.000 1.031 230 V CA -0.336 61.746 62.300 -0.363 0.000 0.881 230 V CB 0.863 32.560 31.823 -0.210 0.000 0.982 230 V HN 0.728 nan 8.190 nan 0.000 0.451 231 H N 7.296 126.048 119.070 -0.531 0.000 2.638 231 H HA 0.527 5.082 4.556 -0.001 0.000 0.303 231 H C -0.574 174.539 175.328 -0.359 0.000 1.034 231 H CA -0.153 55.583 56.048 -0.521 0.000 1.225 231 H CB 1.461 30.612 29.762 -1.018 0.000 1.394 231 H HN 0.614 nan 8.280 nan 0.000 0.477 232 L N 1.749 122.881 121.223 -0.152 0.000 2.303 232 L HA 0.564 4.903 4.340 -0.001 0.000 0.266 232 L C 0.302 177.159 176.870 -0.022 0.000 1.011 232 L CA -0.706 54.027 54.840 -0.178 0.000 0.818 232 L CB 2.239 43.958 42.059 -0.566 0.000 1.326 232 L HN 0.401 nan 8.230 nan 0.000 0.435 233 T N -0.260 114.336 114.554 0.070 0.000 2.952 233 T HA 0.425 4.775 4.350 -0.001 0.000 0.305 233 T C -0.486 174.372 174.700 0.263 0.000 1.064 233 T CA -0.612 61.578 62.100 0.150 0.000 1.008 233 T CB 1.848 70.788 68.868 0.121 0.000 1.078 233 T HN 0.757 nan 8.240 nan 0.000 0.459 234 T N -0.057 114.635 114.554 0.230 0.000 2.928 234 T HA 0.488 4.838 4.350 -0.001 0.000 0.284 234 T C 0.823 175.585 174.700 0.103 0.000 1.008 234 T CA -0.811 61.391 62.100 0.170 0.000 1.057 234 T CB 1.669 70.604 68.868 0.112 0.000 1.018 234 T HN 0.557 nan 8.240 nan 0.000 0.493 235 K N 0.697 121.142 120.400 0.075 0.000 2.404 235 K HA 0.040 4.359 4.320 -0.001 0.000 0.194 235 K C 1.081 177.705 176.600 0.039 0.000 1.023 235 K CA -0.056 56.266 56.287 0.059 0.000 1.094 235 K CB 0.027 32.562 32.500 0.058 0.000 0.841 235 K HN 0.608 nan 8.250 nan 0.000 0.523 236 N N 0.412 119.130 118.700 0.030 0.000 2.105 236 N HA -0.071 4.668 4.740 -0.001 0.000 0.190 236 N C 1.146 176.668 175.510 0.020 0.000 1.066 236 N CA 1.294 54.354 53.050 0.017 0.000 0.861 236 N CB -0.958 37.531 38.487 0.003 0.000 1.048 236 N HN 0.131 nan 8.380 nan 0.000 0.442 237 G N 0.000 108.814 108.800 0.023 0.000 5.446 237 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 237 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 237 G CA 0.000 45.113 45.100 0.022 0.000 0.502 237 G HN 0.000 nan 8.290 nan 0.000 0.925