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 2huz_1_B DATA FIRST_RESID 3 DATA SEQUENCE PDETPMFDPS LLKEVDWSQN TATFSPAISP THPGEGLVLR PLCTADLNRG DATA SEQUENCE FFKVLGQLTE TGVVSPEQFM KSFEHMKKSG DYYVTVVEDV TLGQIVATAT DATA SEQUENCE LIIEHKFIHS CAKRGRVEDV VVSDECRGKQ LGKLLLSTLT LLSKKLNCYK DATA SEQUENCE ITLECLPQNV GFYKKFGYTV SEENYMCRRF LK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 P HA 0.000 nan 4.420 nan 0.000 0.216 3 P C 0.000 177.264 177.300 -0.061 0.000 1.155 3 P CA 0.000 63.073 63.100 -0.046 0.000 0.800 3 P CB 0.000 31.699 31.700 -0.002 0.000 0.726 4 D N -0.722 119.619 120.400 -0.099 0.000 2.758 4 D HA 0.389 5.037 4.640 0.013 0.000 0.279 4 D C 0.387 176.629 176.300 -0.097 0.000 1.111 4 D CA -0.658 53.294 54.000 -0.080 0.000 1.109 4 D CB 0.647 41.410 40.800 -0.062 0.000 1.428 4 D HN -0.011 nan 8.370 nan 0.000 0.586 5 E N -0.683 119.477 120.200 -0.068 0.000 2.502 5 E HA 0.065 4.423 4.350 0.013 0.000 0.194 5 E C 0.001 176.569 176.600 -0.053 0.000 1.062 5 E CA 0.311 56.676 56.400 -0.058 0.000 0.867 5 E CB -0.640 29.035 29.700 -0.043 0.000 0.888 5 E HN 0.428 nan 8.360 nan 0.000 0.510 6 T N 5.024 119.544 114.554 -0.057 0.000 2.765 6 T HA 0.073 4.431 4.350 0.013 0.000 0.284 6 T C -2.211 172.525 174.700 0.060 0.000 0.946 6 T CA -0.813 61.281 62.100 -0.011 0.000 1.185 6 T CB 0.531 69.398 68.868 -0.001 0.000 0.887 6 T HN 0.073 nan 8.240 nan 0.000 0.532 7 P HA 0.157 nan 4.420 nan 0.000 0.277 7 P C 0.935 178.304 177.300 0.114 0.000 1.240 7 P CA -0.651 62.468 63.100 0.031 0.000 0.798 7 P CB 0.840 32.447 31.700 -0.155 0.000 0.979 8 M N 2.051 121.707 119.600 0.094 0.000 2.213 8 M HA -0.071 4.417 4.480 0.013 0.000 0.263 8 M C 0.066 176.389 176.300 0.038 0.000 1.062 8 M CA 1.987 57.232 55.300 -0.092 0.000 1.105 8 M CB -0.193 32.279 32.600 -0.212 0.000 1.385 8 M HN 0.427 nan 8.290 nan 0.000 0.417 9 F N -2.955 116.964 119.950 -0.051 0.000 2.726 9 F HA 0.507 5.042 4.527 0.013 0.000 0.324 9 F C -0.735 175.097 175.800 0.054 0.000 1.140 9 F CA -1.834 56.162 58.000 -0.008 0.000 0.964 9 F CB -0.024 38.999 39.000 0.038 0.000 1.399 9 F HN -0.330 nan 8.300 nan 0.000 0.491 10 D N 1.867 122.389 120.400 0.203 0.000 2.401 10 D HA 0.237 4.886 4.640 0.013 0.000 0.254 10 D C -1.789 174.491 176.300 -0.034 0.000 1.192 10 D CA -2.075 51.964 54.000 0.065 0.000 0.885 10 D CB 1.459 42.337 40.800 0.131 0.000 1.147 10 D HN 0.211 nan 8.370 nan 0.000 0.478 11 P HA -0.110 nan 4.420 nan 0.000 0.218 11 P C 1.426 178.715 177.300 -0.019 0.000 1.148 11 P CA 0.804 63.813 63.100 -0.152 0.000 0.822 11 P CB 0.241 31.858 31.700 -0.138 0.000 0.784 12 S N -0.389 115.316 115.700 0.007 0.000 2.389 12 S HA -0.210 4.268 4.470 0.013 0.000 0.231 12 S C 1.777 176.414 174.600 0.062 0.000 1.052 12 S CA 1.237 59.454 58.200 0.028 0.000 1.053 12 S CB -1.289 61.932 63.200 0.034 0.000 0.886 12 S HN 0.156 nan 8.310 nan 0.000 0.456 13 L N 0.706 122.006 121.223 0.129 0.000 2.081 13 L HA -0.169 4.179 4.340 0.013 0.000 0.212 13 L C 2.205 179.147 176.870 0.120 0.000 1.080 13 L CA 1.079 56.008 54.840 0.149 0.000 0.754 13 L CB -0.505 41.716 42.059 0.270 0.000 0.893 13 L HN 0.333 nan 8.230 nan 0.000 0.433 14 L N -0.126 121.183 121.223 0.145 0.000 2.027 14 L HA -0.205 4.143 4.340 0.013 0.000 0.206 14 L C 2.691 179.572 176.870 0.018 0.000 1.074 14 L CA 1.471 56.364 54.840 0.089 0.000 0.745 14 L CB -0.501 41.605 42.059 0.078 0.000 0.898 14 L HN 0.355 nan 8.230 nan 0.000 0.433 15 K N -0.061 120.337 120.400 -0.002 0.000 2.217 15 K HA -0.153 4.175 4.320 0.013 0.000 0.202 15 K C 1.535 178.137 176.600 0.004 0.000 1.051 15 K CA 1.185 57.456 56.287 -0.028 0.000 0.952 15 K CB -0.191 32.284 32.500 -0.041 0.000 0.736 15 K HN 0.295 nan 8.250 nan 0.000 0.453 16 E N 1.347 121.560 120.200 0.023 0.000 2.502 16 E HA 0.038 4.396 4.350 0.013 0.000 0.194 16 E C -0.440 176.186 176.600 0.044 0.000 1.062 16 E CA -0.223 56.196 56.400 0.031 0.000 0.867 16 E CB 0.453 30.169 29.700 0.027 0.000 0.888 16 E HN 0.031 nan 8.360 nan 0.000 0.510 17 V N 2.494 122.442 119.914 0.057 0.000 2.540 17 V HA -0.116 4.012 4.120 0.013 0.000 0.297 17 V C 0.269 176.444 176.094 0.134 0.000 1.024 17 V CA 0.355 62.707 62.300 0.087 0.000 1.105 17 V CB 0.691 32.584 31.823 0.117 0.000 0.938 17 V HN 0.133 nan 8.190 nan 0.000 0.482 18 D N 5.397 125.860 120.400 0.105 0.000 2.398 18 D HA -0.057 4.591 4.640 0.013 0.000 0.250 18 D C 0.742 177.136 176.300 0.156 0.000 1.287 18 D CA 0.025 54.087 54.000 0.104 0.000 0.992 18 D CB 0.034 40.860 40.800 0.043 0.000 1.071 18 D HN 0.720 nan 8.370 nan 0.000 0.514 19 W N 3.263 124.565 121.300 0.003 0.000 2.525 19 W HA -0.178 4.490 4.660 0.013 0.000 0.259 19 W C 1.467 178.000 176.519 0.025 0.000 1.253 19 W CA 1.020 58.372 57.345 0.012 0.000 1.262 19 W CB 0.179 29.639 29.460 0.000 0.000 1.122 19 W HN 0.484 nan 8.180 nan 0.000 0.607 20 S N -0.144 115.540 115.700 -0.026 0.000 2.474 20 S HA -0.201 4.277 4.470 0.013 0.000 0.235 20 S C 1.437 175.935 174.600 -0.170 0.000 0.997 20 S CA 0.927 59.061 58.200 -0.109 0.000 0.949 20 S CB -0.388 62.797 63.200 -0.024 0.000 0.766 20 S HN 0.456 nan 8.310 nan 0.000 0.517 21 Q N 0.864 120.567 119.800 -0.162 0.000 2.425 21 Q HA 0.186 4.534 4.340 0.013 0.000 0.204 21 Q C 0.074 175.945 176.000 -0.214 0.000 0.933 21 Q CA -0.225 55.491 55.803 -0.146 0.000 0.939 21 Q CB -0.143 28.546 28.738 -0.082 0.000 1.044 21 Q HN 0.662 nan 8.270 nan 0.000 0.513 22 N N 0.770 119.223 118.700 -0.410 0.000 2.411 22 N HA -0.085 4.663 4.740 0.013 0.000 0.261 22 N C 0.687 176.029 175.510 -0.281 0.000 1.248 22 N CA 0.656 53.429 53.050 -0.462 0.000 0.885 22 N CB 1.014 38.820 38.487 -1.135 0.000 1.062 22 N HN -0.099 nan 8.380 nan 0.000 0.471 23 T N 1.819 116.275 114.554 -0.163 0.000 3.051 23 T HA 0.267 4.625 4.350 0.013 0.000 0.255 23 T C 0.578 175.174 174.700 -0.174 0.000 1.085 23 T CA 0.258 62.269 62.100 -0.148 0.000 1.109 23 T CB -0.273 68.518 68.868 -0.129 0.000 0.921 23 T HN 0.614 nan 8.240 nan 0.000 0.488 24 A N 1.505 124.216 122.820 -0.180 0.000 2.407 24 A HA 0.518 4.846 4.320 0.013 0.000 0.248 24 A C 0.482 177.862 177.584 -0.340 0.000 1.082 24 A CA -0.220 51.614 52.037 -0.337 0.000 0.785 24 A CB 0.036 18.796 19.000 -0.401 0.000 1.020 24 A HN 0.462 nan 8.150 nan 0.000 0.489 25 T N 1.764 116.075 114.554 -0.404 0.000 2.869 25 T HA 0.485 4.843 4.350 0.013 0.000 0.295 25 T C -0.760 173.656 174.700 -0.473 0.000 0.987 25 T CA 0.735 62.668 62.100 -0.278 0.000 1.109 25 T CB -0.165 68.594 68.868 -0.182 0.000 0.932 25 T HN 0.332 nan 8.240 nan 0.000 0.518 26 F N 1.371 121.360 119.950 0.065 0.000 2.539 26 F HA 0.442 4.976 4.527 0.013 0.000 0.328 26 F C 0.391 176.238 175.800 0.079 0.000 1.148 26 F CA -0.757 57.306 58.000 0.104 0.000 0.940 26 F CB 1.939 41.047 39.000 0.180 0.000 1.194 26 F HN 0.426 nan 8.300 nan 0.000 0.438 27 S N 5.291 121.120 115.700 0.215 0.000 2.733 27 S HA 0.535 5.013 4.470 0.013 0.000 0.307 27 S C -2.471 172.212 174.600 0.139 0.000 1.127 27 S CA -1.262 57.025 58.200 0.146 0.000 1.097 27 S CB 0.605 63.854 63.200 0.082 0.000 1.003 27 S HN 0.342 nan 8.310 nan 0.000 0.477 28 P HA 0.355 nan 4.420 nan 0.000 0.277 28 P C -0.763 176.643 177.300 0.176 0.000 1.240 28 P CA -0.583 62.592 63.100 0.125 0.000 0.798 28 P CB 0.718 32.465 31.700 0.077 0.000 0.979 29 A N 3.600 126.520 122.820 0.168 0.000 2.507 29 A HA 0.278 4.606 4.320 0.013 0.000 0.281 29 A C 0.846 178.479 177.584 0.082 0.000 1.154 29 A CA -0.176 51.978 52.037 0.194 0.000 0.828 29 A CB -1.562 17.544 19.000 0.177 0.000 1.069 29 A HN 0.556 nan 8.150 nan 0.000 0.522 30 I N 0.516 121.060 120.570 -0.043 0.000 2.822 30 I HA 0.875 5.053 4.170 0.013 0.000 0.312 30 I C 0.195 176.072 176.117 -0.399 0.000 1.011 30 I CA -0.614 60.579 61.300 -0.178 0.000 1.105 30 I CB 2.332 40.239 38.000 -0.155 0.000 1.291 30 I HN 0.485 nan 8.210 nan 0.000 0.474 31 S N 1.110 116.522 115.700 -0.479 0.000 2.579 31 S HA 0.556 5.034 4.470 0.013 0.000 0.272 31 S C -2.444 171.686 174.600 -0.784 0.000 1.141 31 S CA -1.248 56.376 58.200 -0.961 0.000 0.843 31 S CB 1.618 64.380 63.200 -0.730 0.000 1.122 31 S HN 0.476 nan 8.310 nan 0.000 0.468 32 P HA -0.122 nan 4.420 nan 0.000 0.218 32 P C 1.231 178.300 177.300 -0.386 0.000 1.150 32 P CA 1.769 64.558 63.100 -0.518 0.000 0.841 32 P CB -0.185 31.252 31.700 -0.437 0.000 0.784 33 T N -2.826 111.464 114.554 -0.441 0.000 2.851 33 T HA -0.054 4.304 4.350 0.013 0.000 0.262 33 T C 0.358 174.646 174.700 -0.687 0.000 1.043 33 T CA 1.122 62.914 62.100 -0.513 0.000 1.140 33 T CB -0.532 68.025 68.868 -0.520 0.000 0.872 33 T HN 0.297 nan 8.240 nan 0.000 0.446 34 H N 0.432 119.372 119.070 -0.217 0.000 2.645 34 H HA 0.293 4.857 4.556 0.013 0.000 0.257 34 H C -2.123 173.095 175.328 -0.182 0.000 1.269 34 H CA -1.839 54.113 56.048 -0.160 0.000 1.409 34 H CB 1.434 31.126 29.762 -0.118 0.000 1.434 34 H HN 0.091 nan 8.280 nan 0.000 0.505 35 P HA 0.105 nan 4.420 nan 0.000 0.224 35 P C 0.549 177.831 177.300 -0.031 0.000 1.157 35 P CA 0.739 63.782 63.100 -0.095 0.000 0.799 35 P CB 0.983 32.633 31.700 -0.084 0.000 0.809 36 G N -1.328 107.473 108.800 0.002 0.000 2.337 36 G HA2 0.004 3.972 3.960 0.013 0.000 0.298 36 G HA3 0.004 3.972 3.960 0.013 0.000 0.298 36 G C -1.712 173.201 174.900 0.022 0.000 1.335 36 G CA -0.803 44.308 45.100 0.017 0.000 0.875 36 G HN -0.085 nan 8.290 nan 0.000 0.579 37 E N -0.073 120.138 120.200 0.019 0.000 2.415 37 E HA 0.376 4.734 4.350 0.013 0.000 0.263 37 E C 1.337 177.946 176.600 0.015 0.000 0.995 37 E CA 1.354 57.764 56.400 0.017 0.000 0.915 37 E CB 0.502 30.210 29.700 0.012 0.000 0.951 37 E HN 1.947 nan 8.360 nan 0.000 0.449 38 G N 3.463 112.271 108.800 0.014 0.000 2.168 38 G HA2 -0.289 3.679 3.960 0.013 0.000 0.257 38 G HA3 -0.289 3.679 3.960 0.013 0.000 0.257 38 G C -0.013 174.891 174.900 0.007 0.000 0.997 38 G CA 0.347 45.453 45.100 0.010 0.000 0.708 38 G HN 0.404 nan 8.290 nan 0.000 0.520 39 L N -0.274 120.952 121.223 0.004 0.000 2.346 39 L HA 0.776 5.124 4.340 0.013 0.000 0.276 39 L C 0.088 176.947 176.870 -0.018 0.000 1.006 39 L CA -1.332 53.507 54.840 -0.001 0.000 0.817 39 L CB 2.238 44.298 42.059 0.002 0.000 1.272 39 L HN -0.078 nan 8.230 nan 0.000 0.421 40 V N 3.348 123.249 119.914 -0.022 0.000 2.680 40 V HA 0.443 4.571 4.120 0.013 0.000 0.309 40 V C -0.656 175.416 176.094 -0.037 0.000 1.052 40 V CA -0.642 61.633 62.300 -0.041 0.000 0.908 40 V CB 2.497 34.296 31.823 -0.040 0.000 1.001 40 V HN 0.461 nan 8.190 nan 0.000 0.431 41 L N 6.384 127.573 121.223 -0.058 0.000 2.276 41 L HA 0.776 5.124 4.340 0.013 0.000 0.286 41 L C -0.159 176.685 176.870 -0.044 0.000 1.024 41 L CA 0.074 54.889 54.840 -0.042 0.000 0.826 41 L CB 0.655 42.675 42.059 -0.065 0.000 1.211 41 L HN 0.860 nan 8.230 nan 0.000 0.422 42 R N 3.647 124.130 120.500 -0.028 0.000 2.764 42 R HA 0.775 5.123 4.340 0.013 0.000 0.270 42 R C -2.895 173.361 176.300 -0.073 0.000 1.014 42 R CA -2.151 53.906 56.100 -0.072 0.000 0.904 42 R CB 0.378 30.626 30.300 -0.087 0.000 1.236 42 R HN 0.223 nan 8.270 nan 0.000 0.466 43 P HA -0.088 nan 4.420 nan 0.000 0.265 43 P C -0.442 176.808 177.300 -0.083 0.000 1.187 43 P CA -0.204 62.713 63.100 -0.304 0.000 0.766 43 P CB 0.345 31.576 31.700 -0.783 0.000 0.820 44 L N 4.908 126.143 121.223 0.021 0.000 2.506 44 L HA 0.097 4.445 4.340 0.013 0.000 0.281 44 L C 0.052 177.031 176.870 0.182 0.000 1.228 44 L CA 0.841 55.696 54.840 0.025 0.000 0.850 44 L CB -0.208 41.842 42.059 -0.015 0.000 1.110 44 L HN 0.630 nan 8.230 nan 0.000 0.496 45 C N 0.631 119.993 119.300 0.103 0.000 3.154 45 C HA 0.598 5.066 4.460 0.013 0.000 0.312 45 C C 1.681 176.560 174.990 -0.185 0.000 1.349 45 C CA 0.054 59.073 59.018 0.001 0.000 1.518 45 C CB 1.006 28.713 27.740 -0.055 0.000 1.934 45 C HN 0.945 nan 8.230 nan 0.000 0.462 46 T N -0.011 114.231 114.554 -0.520 0.000 2.759 46 T HA -0.138 4.220 4.350 0.013 0.000 0.269 46 T C 1.954 176.661 174.700 0.012 0.000 1.042 46 T CA 1.932 63.904 62.100 -0.213 0.000 1.140 46 T CB -0.891 67.766 68.868 -0.351 0.000 0.864 46 T HN 1.399 nan 8.240 nan 0.000 0.455 47 A N 2.506 125.292 122.820 -0.058 0.000 1.986 47 A HA -0.224 4.104 4.320 0.013 0.000 0.220 47 A C 2.098 179.673 177.584 -0.015 0.000 1.171 47 A CA 1.899 53.919 52.037 -0.028 0.000 0.640 47 A CB -0.952 18.026 19.000 -0.037 0.000 0.811 47 A HN 0.463 nan 8.150 nan 0.000 0.451 48 D N -0.520 119.866 120.400 -0.022 0.000 2.271 48 D HA -0.169 4.479 4.640 0.013 0.000 0.207 48 D C 1.669 177.975 176.300 0.010 0.000 0.983 48 D CA 1.137 55.122 54.000 -0.025 0.000 0.878 48 D CB -0.386 40.344 40.800 -0.118 0.000 0.920 48 D HN 0.396 nan 8.370 nan 0.000 0.479 49 L N 1.467 122.652 121.223 -0.062 0.000 2.034 49 L HA -0.267 4.081 4.340 0.013 0.000 0.217 49 L C 0.871 177.758 176.870 0.027 0.000 1.077 49 L CA 2.001 56.789 54.840 -0.088 0.000 0.769 49 L CB -0.687 41.252 42.059 -0.200 0.000 0.890 49 L HN 0.032 nan 8.230 nan 0.000 0.435 50 N N -1.561 117.145 118.700 0.010 0.000 2.230 50 N HA 0.129 4.877 4.740 0.013 0.000 0.202 50 N C 0.461 175.988 175.510 0.029 0.000 1.119 50 N CA -0.087 52.972 53.050 0.016 0.000 0.851 50 N CB 0.131 38.617 38.487 -0.002 0.000 0.990 50 N HN 0.284 nan 8.380 nan 0.000 0.497 51 R N 0.710 121.237 120.500 0.044 0.000 2.568 51 R HA 0.184 4.532 4.340 0.013 0.000 0.288 51 R C 0.499 176.848 176.300 0.083 0.000 1.077 51 R CA -0.014 56.116 56.100 0.051 0.000 1.102 51 R CB 0.145 30.470 30.300 0.041 0.000 1.278 51 R HN 0.166 nan 8.270 nan 0.000 0.560 52 G N 1.501 110.359 108.800 0.095 0.000 2.246 52 G HA2 -0.329 3.639 3.960 0.013 0.000 0.273 52 G HA3 -0.329 3.639 3.960 0.013 0.000 0.273 52 G C 0.363 175.347 174.900 0.140 0.000 1.055 52 G CA 0.184 45.346 45.100 0.103 0.000 0.851 52 G HN 0.468 nan 8.290 nan 0.000 0.500 53 F N 0.262 120.214 119.950 0.002 0.000 2.102 53 F HA 0.134 4.669 4.527 0.014 0.000 0.298 53 F C 2.178 177.898 175.800 -0.134 0.000 1.105 53 F CA 1.770 59.719 58.000 -0.086 0.000 1.239 53 F CB -0.383 38.516 39.000 -0.169 0.000 0.991 53 F HN 0.190 nan 8.300 nan 0.000 0.474 54 F N 0.587 120.430 119.950 -0.178 0.000 2.451 54 F HA -0.051 4.484 4.527 0.012 0.000 0.299 54 F C 2.407 178.102 175.800 -0.176 0.000 1.101 54 F CA 1.185 59.026 58.000 -0.265 0.000 1.436 54 F CB -0.568 38.341 39.000 -0.152 0.000 1.074 54 F HN -0.055 nan 8.300 nan 0.000 0.553 55 K N 0.263 120.686 120.400 0.038 0.000 2.062 55 K HA -0.102 4.226 4.320 0.013 0.000 0.205 55 K C 1.951 178.529 176.600 -0.037 0.000 1.051 55 K CA 1.138 57.433 56.287 0.013 0.000 0.941 55 K CB -0.087 32.429 32.500 0.027 0.000 0.719 55 K HN 0.080 nan 8.250 nan 0.000 0.440 56 V N 1.603 121.470 119.914 -0.078 0.000 2.270 56 V HA -0.234 3.894 4.120 0.013 0.000 0.245 56 V C 2.286 178.291 176.094 -0.148 0.000 1.043 56 V CA 1.485 63.733 62.300 -0.087 0.000 1.014 56 V CB -0.421 31.371 31.823 -0.053 0.000 0.645 56 V HN 0.300 nan 8.190 nan 0.000 0.447 57 L N 0.824 121.860 121.223 -0.313 0.000 2.081 57 L HA -0.154 4.194 4.340 0.013 0.000 0.212 57 L C 2.635 179.425 176.870 -0.134 0.000 1.080 57 L CA 1.745 56.403 54.840 -0.302 0.000 0.754 57 L CB -1.169 40.559 42.059 -0.552 0.000 0.893 57 L HN 0.510 nan 8.230 nan 0.000 0.433 58 G N -0.858 107.892 108.800 -0.083 0.000 2.499 58 G HA2 -0.269 3.699 3.960 0.013 0.000 0.221 58 G HA3 -0.269 3.699 3.960 0.013 0.000 0.221 58 G C 1.427 176.315 174.900 -0.020 0.000 1.109 58 G CA 0.436 45.524 45.100 -0.021 0.000 0.749 58 G HN 0.484 nan 8.290 nan 0.000 0.568 59 Q N -1.012 118.768 119.800 -0.033 0.000 2.451 59 Q HA 0.230 4.578 4.340 0.013 0.000 0.206 59 Q C 2.145 178.134 176.000 -0.018 0.000 0.947 59 Q CA 0.102 55.892 55.803 -0.021 0.000 0.937 59 Q CB 0.145 28.870 28.738 -0.021 0.000 1.025 59 Q HN 0.476 nan 8.270 nan 0.000 0.511 60 L N -1.041 120.167 121.223 -0.025 0.000 2.200 60 L HA 0.189 4.537 4.340 0.013 0.000 0.200 60 L C 0.498 177.369 176.870 0.001 0.000 1.072 60 L CA 1.160 55.993 54.840 -0.011 0.000 0.787 60 L CB 1.028 43.077 42.059 -0.017 0.000 0.957 60 L HN -0.042 nan 8.230 nan 0.000 0.459 61 T N -1.284 113.270 114.554 0.000 0.000 2.827 61 T HA 0.214 4.572 4.350 0.013 0.000 0.328 61 T C -1.558 173.155 174.700 0.022 0.000 1.598 61 T CA -0.743 61.366 62.100 0.015 0.000 1.043 61 T CB 0.897 69.781 68.868 0.026 0.000 1.447 61 T HN 0.075 nan 8.240 nan 0.000 0.491 62 E N 1.869 122.086 120.200 0.029 0.000 2.765 62 E HA 0.161 4.519 4.350 0.013 0.000 0.256 62 E C 0.122 176.755 176.600 0.054 0.000 0.935 62 E CA 0.827 57.249 56.400 0.036 0.000 0.954 62 E CB 0.283 30.003 29.700 0.034 0.000 0.908 62 E HN 0.520 nan 8.360 nan 0.000 0.500 63 T N 0.977 115.571 114.554 0.066 0.000 3.150 63 T HA 0.524 4.882 4.350 0.013 0.000 0.383 63 T C 0.719 175.464 174.700 0.074 0.000 1.313 63 T CA -0.597 61.569 62.100 0.111 0.000 1.235 63 T CB 0.802 69.788 68.868 0.196 0.000 1.088 63 T HN 0.428 nan 8.240 nan 0.000 0.556 64 G N 1.576 110.410 108.800 0.056 0.000 2.492 64 G HA2 0.218 4.186 3.960 0.013 0.000 0.308 64 G HA3 0.218 4.186 3.960 0.013 0.000 0.308 64 G C 0.609 175.506 174.900 -0.004 0.000 1.323 64 G CA -0.112 45.004 45.100 0.026 0.000 1.132 64 G HN 1.510 nan 8.290 nan 0.000 0.630 65 V N -0.197 119.707 119.914 -0.016 0.000 2.442 65 V HA 0.319 4.447 4.120 0.013 0.000 0.272 65 V C 0.143 176.196 176.094 -0.067 0.000 0.989 65 V CA -0.330 61.943 62.300 -0.046 0.000 1.123 65 V CB -0.402 31.401 31.823 -0.034 0.000 1.008 65 V HN 0.445 nan 8.190 nan 0.000 0.469 66 V N 6.299 126.123 119.914 -0.149 0.000 2.439 66 V HA 0.402 4.530 4.120 0.013 0.000 0.282 66 V C 0.669 176.629 176.094 -0.224 0.000 1.039 66 V CA 0.347 62.523 62.300 -0.208 0.000 0.913 66 V CB 1.433 33.013 31.823 -0.406 0.000 0.983 66 V HN 1.062 nan 8.190 nan 0.000 0.460 67 S N 5.779 121.419 115.700 -0.099 0.000 2.565 67 S HA 0.351 4.829 4.470 0.013 0.000 0.274 67 S C -1.434 173.158 174.600 -0.013 0.000 1.309 67 S CA -1.145 57.024 58.200 -0.051 0.000 1.043 67 S CB 1.438 64.637 63.200 -0.001 0.000 0.939 67 S HN 0.574 nan 8.310 nan 0.000 0.504 68 P HA -0.037 nan 4.420 nan 0.000 0.217 68 P C 1.279 178.671 177.300 0.154 0.000 1.150 68 P CA 0.784 63.918 63.100 0.057 0.000 0.832 68 P CB 0.153 31.862 31.700 0.016 0.000 0.787 69 E N -0.538 119.714 120.200 0.087 0.000 2.107 69 E HA -0.175 4.183 4.350 0.013 0.000 0.191 69 E C 2.061 178.715 176.600 0.091 0.000 0.982 69 E CA 0.993 57.440 56.400 0.078 0.000 0.809 69 E CB -0.285 29.439 29.700 0.039 0.000 0.756 69 E HN 0.125 nan 8.360 nan 0.000 0.459 70 Q N -0.029 119.829 119.800 0.097 0.000 2.079 70 Q HA -0.115 4.233 4.340 0.013 0.000 0.200 70 Q C 1.900 178.001 176.000 0.168 0.000 0.974 70 Q CA 0.992 56.855 55.803 0.100 0.000 0.840 70 Q CB -0.560 28.228 28.738 0.082 0.000 0.898 70 Q HN 0.234 nan 8.270 nan 0.000 0.430 71 F N 0.071 120.084 119.950 0.104 0.000 2.046 71 F HA -0.245 4.289 4.527 0.012 0.000 0.297 71 F C 1.955 177.867 175.800 0.187 0.000 1.123 71 F CA 1.912 60.041 58.000 0.214 0.000 1.199 71 F CB -0.369 38.789 39.000 0.263 0.000 0.972 71 F HN 0.086 nan 8.300 nan 0.000 0.474 72 M N 0.194 119.831 119.600 0.063 0.000 2.106 72 M HA -0.255 4.233 4.480 0.013 0.000 0.259 72 M C 2.395 178.655 176.300 -0.066 0.000 1.068 72 M CA 1.921 57.170 55.300 -0.084 0.000 1.100 72 M CB -0.648 31.971 32.600 0.031 0.000 1.351 72 M HN 0.160 nan 8.290 nan 0.000 0.404 73 K N 0.171 120.564 120.400 -0.012 0.000 2.009 73 K HA -0.142 4.186 4.320 0.013 0.000 0.210 73 K C 1.940 178.536 176.600 -0.007 0.000 1.049 73 K CA 1.928 58.215 56.287 -0.000 0.000 0.929 73 K CB -0.287 32.215 32.500 0.003 0.000 0.714 73 K HN 0.177 nan 8.250 nan 0.000 0.440 74 S N 0.573 116.255 115.700 -0.029 0.000 2.359 74 S HA -0.142 4.336 4.470 0.013 0.000 0.224 74 S C 1.649 176.190 174.600 -0.097 0.000 1.035 74 S CA 1.443 59.618 58.200 -0.041 0.000 1.018 74 S CB -0.497 62.703 63.200 -0.000 0.000 0.876 74 S HN 0.456 nan 8.310 nan 0.000 0.448 75 F N 2.620 122.352 119.950 -0.363 0.000 2.065 75 F HA -0.221 4.314 4.527 0.013 0.000 0.298 75 F C 2.444 178.108 175.800 -0.228 0.000 1.112 75 F CA 1.811 59.588 58.000 -0.373 0.000 1.212 75 F CB -0.214 38.448 39.000 -0.564 0.000 0.975 75 F HN 0.109 nan 8.300 nan 0.000 0.476 76 E N -0.252 120.069 120.200 0.202 0.000 2.058 76 E HA -0.315 4.043 4.350 0.013 0.000 0.194 76 E C 2.062 178.653 176.600 -0.015 0.000 0.997 76 E CA 1.874 58.358 56.400 0.140 0.000 0.801 76 E CB -1.033 28.732 29.700 0.107 0.000 0.746 76 E HN 0.635 nan 8.360 nan 0.000 0.450 77 H N 0.315 119.305 119.070 -0.134 0.000 2.352 77 H HA -0.042 4.522 4.556 0.014 0.000 0.299 77 H C 2.130 177.285 175.328 -0.289 0.000 1.097 77 H CA 2.112 58.054 56.048 -0.176 0.000 1.311 77 H CB -0.154 29.508 29.762 -0.168 0.000 1.377 77 H HN 0.065 nan 8.280 nan 0.000 0.504 78 M N -0.193 119.095 119.600 -0.521 0.000 2.117 78 M HA -0.133 4.355 4.480 0.013 0.000 0.262 78 M C 2.456 178.468 176.300 -0.479 0.000 1.065 78 M CA 1.911 56.759 55.300 -0.753 0.000 1.114 78 M CB -0.135 31.978 32.600 -0.811 0.000 1.361 78 M HN 0.218 nan 8.290 nan 0.000 0.408 79 K N 0.997 121.119 120.400 -0.462 0.000 2.097 79 K HA -0.168 4.160 4.320 0.013 0.000 0.205 79 K C 2.060 178.551 176.600 -0.182 0.000 1.050 79 K CA 1.287 57.380 56.287 -0.323 0.000 0.938 79 K CB -0.043 32.299 32.500 -0.264 0.000 0.718 79 K HN 0.132 nan 8.250 nan 0.000 0.442 80 K N 0.584 120.886 120.400 -0.163 0.000 2.211 80 K HA -0.107 4.221 4.320 0.013 0.000 0.203 80 K C 1.897 178.422 176.600 -0.126 0.000 1.050 80 K CA 1.630 57.855 56.287 -0.103 0.000 0.945 80 K CB -0.056 32.410 32.500 -0.056 0.000 0.732 80 K HN 0.282 nan 8.250 nan 0.000 0.451 81 S N -0.783 114.796 115.700 -0.201 0.000 2.414 81 S HA 0.033 4.511 4.470 0.013 0.000 0.227 81 S C 1.586 176.138 174.600 -0.079 0.000 1.022 81 S CA 0.846 58.956 58.200 -0.150 0.000 0.958 81 S CB -0.300 62.800 63.200 -0.167 0.000 0.797 81 S HN 0.536 nan 8.310 nan 0.000 0.493 82 G N 1.135 109.870 108.800 -0.107 0.000 2.168 82 G HA2 -0.244 3.724 3.960 0.013 0.000 0.263 82 G HA3 -0.244 3.724 3.960 0.013 0.000 0.263 82 G C 0.331 175.147 174.900 -0.139 0.000 0.977 82 G CA 0.579 45.616 45.100 -0.105 0.000 0.659 82 G HN 0.567 nan 8.290 nan 0.000 0.533 83 D N -1.149 119.193 120.400 -0.096 0.000 2.398 83 D HA 0.240 4.888 4.640 0.013 0.000 0.210 83 D C 0.152 176.271 176.300 -0.301 0.000 1.094 83 D CA 0.136 54.099 54.000 -0.062 0.000 0.839 83 D CB 0.270 41.099 40.800 0.047 0.000 0.963 83 D HN 0.508 nan 8.370 nan 0.000 0.506 84 Y N -0.067 119.917 120.300 -0.528 0.000 2.341 84 Y HA 0.291 4.848 4.550 0.013 0.000 0.338 84 Y C -0.529 174.928 175.900 -0.738 0.000 0.965 84 Y CA -0.914 56.921 58.100 -0.442 0.000 1.108 84 Y CB 1.227 39.500 38.460 -0.311 0.000 1.180 84 Y HN -0.193 nan 8.280 nan 0.000 0.458 85 Y N 2.343 122.537 120.300 -0.177 0.000 2.638 85 Y HA 0.340 4.898 4.550 0.013 0.000 0.367 85 Y C -0.450 175.415 175.900 -0.058 0.000 1.001 85 Y CA -0.991 56.854 58.100 -0.426 0.000 1.133 85 Y CB 0.557 38.541 38.460 -0.793 0.000 1.199 85 Y HN 0.271 nan 8.280 nan 0.000 0.642 86 V N 1.997 122.034 119.914 0.205 0.000 2.397 86 V HA 0.127 4.255 4.120 0.013 0.000 0.262 86 V C 0.403 176.677 176.094 0.301 0.000 1.047 86 V CA 0.168 62.599 62.300 0.219 0.000 1.003 86 V CB 0.034 31.952 31.823 0.159 0.000 1.037 86 V HN 0.528 nan 8.190 nan 0.000 0.480 87 T N 5.077 119.794 114.554 0.271 0.000 2.859 87 T HA 0.710 5.068 4.350 0.013 0.000 0.281 87 T C -0.181 174.622 174.700 0.172 0.000 1.005 87 T CA -0.487 61.770 62.100 0.262 0.000 1.025 87 T CB 1.839 70.869 68.868 0.271 0.000 0.977 87 T HN 0.696 nan 8.240 nan 0.000 0.458 88 V N -0.262 119.724 119.914 0.120 0.000 3.078 88 V HA 0.877 5.005 4.120 0.013 0.000 0.311 88 V C -0.943 175.192 176.094 0.069 0.000 1.138 88 V CA -1.026 61.336 62.300 0.104 0.000 1.007 88 V CB 1.977 33.842 31.823 0.069 0.000 1.045 88 V HN 0.609 nan 8.190 nan 0.000 0.432 89 V N 2.208 122.166 119.914 0.073 0.000 2.357 89 V HA 0.474 4.602 4.120 0.013 0.000 0.284 89 V C 0.165 176.284 176.094 0.043 0.000 1.018 89 V CA -0.264 62.062 62.300 0.044 0.000 0.841 89 V CB 1.056 32.905 31.823 0.043 0.000 0.991 89 V HN 1.042 nan 8.190 nan 0.000 0.437 90 E N 3.182 123.395 120.200 0.022 0.000 2.301 90 E HA 0.130 4.488 4.350 0.013 0.000 0.275 90 E C -0.708 175.902 176.600 0.016 0.000 1.030 90 E CA -0.491 55.922 56.400 0.021 0.000 0.852 90 E CB 1.027 30.730 29.700 0.006 0.000 1.060 90 E HN 0.702 nan 8.360 nan 0.000 0.401 91 D N 4.917 125.329 120.400 0.021 0.000 2.524 91 D HA 0.032 4.680 4.640 0.013 0.000 0.222 91 D C 1.015 177.321 176.300 0.011 0.000 1.142 91 D CA -0.139 53.871 54.000 0.016 0.000 0.973 91 D CB 0.758 41.569 40.800 0.020 0.000 1.025 91 D HN 0.251 nan 8.370 nan 0.000 0.519 92 V N 3.199 123.116 119.914 0.005 0.000 2.370 92 V HA -0.294 3.834 4.120 0.013 0.000 0.252 92 V C 2.503 178.599 176.094 0.002 0.000 1.068 92 V CA 2.516 64.816 62.300 0.001 0.000 1.061 92 V CB -0.378 31.441 31.823 -0.005 0.000 0.656 92 V HN 0.633 nan 8.190 nan 0.000 0.455 93 T N 0.052 114.609 114.554 0.005 0.000 2.643 93 T HA -0.182 4.176 4.350 0.013 0.000 0.264 93 T C 1.643 176.347 174.700 0.006 0.000 1.045 93 T CA 2.048 64.151 62.100 0.005 0.000 1.155 93 T CB -0.280 68.592 68.868 0.006 0.000 0.863 93 T HN 0.624 nan 8.240 nan 0.000 0.420 94 L N -1.459 119.769 121.223 0.009 0.000 2.591 94 L HA 0.541 4.889 4.340 0.013 0.000 0.228 94 L C 1.697 178.573 176.870 0.011 0.000 1.133 94 L CA 0.481 55.327 54.840 0.010 0.000 0.880 94 L CB -0.645 41.421 42.059 0.012 0.000 1.033 94 L HN 0.467 nan 8.230 nan 0.000 0.450 95 G N -0.302 108.505 108.800 0.011 0.000 2.168 95 G HA2 -0.237 3.731 3.960 0.013 0.000 0.263 95 G HA3 -0.237 3.731 3.960 0.013 0.000 0.263 95 G C 0.127 175.038 174.900 0.019 0.000 0.977 95 G CA 0.338 45.444 45.100 0.011 0.000 0.659 95 G HN 0.523 nan 8.290 nan 0.000 0.533 96 Q N -0.187 119.627 119.800 0.025 0.000 2.257 96 Q HA 0.556 4.904 4.340 0.013 0.000 0.262 96 Q C 0.600 176.628 176.000 0.047 0.000 0.997 96 Q CA -0.857 54.968 55.803 0.037 0.000 0.873 96 Q CB 1.680 30.439 28.738 0.034 0.000 1.312 96 Q HN 0.254 nan 8.270 nan 0.000 0.450 97 I N 2.083 122.696 120.570 0.071 0.000 2.575 97 I HA -0.007 4.171 4.170 0.013 0.000 0.285 97 I C 1.235 177.400 176.117 0.081 0.000 1.085 97 I CA 0.220 61.576 61.300 0.093 0.000 1.403 97 I CB 0.735 38.837 38.000 0.170 0.000 1.409 97 I HN 0.505 nan 8.210 nan 0.000 0.557 98 V N 1.841 121.799 119.914 0.074 0.000 3.382 98 V HA 0.775 4.903 4.120 0.013 0.000 0.296 98 V C 0.182 176.312 176.094 0.061 0.000 1.529 98 V CA 0.077 62.411 62.300 0.056 0.000 1.048 98 V CB 0.193 32.042 31.823 0.043 0.000 0.878 98 V HN 0.857 nan 8.190 nan 0.000 0.442 99 A N -0.535 122.336 122.820 0.084 0.000 2.585 99 A HA 0.732 5.060 4.320 0.013 0.000 0.299 99 A C -0.685 176.977 177.584 0.131 0.000 1.047 99 A CA 0.395 52.486 52.037 0.090 0.000 0.723 99 A CB 1.262 20.311 19.000 0.083 0.000 1.275 99 A HN 0.617 nan 8.150 nan 0.000 0.408 100 T N -0.222 114.415 114.554 0.139 0.000 2.883 100 T HA 0.949 5.307 4.350 0.013 0.000 0.301 100 T C -0.963 173.827 174.700 0.150 0.000 1.158 100 T CA 0.426 62.640 62.100 0.190 0.000 1.007 100 T CB 1.502 70.571 68.868 0.336 0.000 1.186 100 T HN 2.521 nan 8.240 nan 0.000 0.499 101 A N 1.886 124.799 122.820 0.156 0.000 2.604 101 A HA 0.742 5.070 4.320 0.013 0.000 0.295 101 A C -0.743 176.918 177.584 0.129 0.000 1.067 101 A CA -0.727 51.386 52.037 0.125 0.000 0.683 101 A CB 1.710 20.771 19.000 0.102 0.000 1.281 101 A HN 0.785 nan 8.150 nan 0.000 0.407 102 T N 1.455 116.070 114.554 0.101 0.000 2.841 102 T HA 0.560 4.918 4.350 0.013 0.000 0.283 102 T C -0.991 173.724 174.700 0.024 0.000 1.000 102 T CA -0.295 61.858 62.100 0.089 0.000 0.977 102 T CB 1.259 70.196 68.868 0.115 0.000 0.979 102 T HN 0.902 nan 8.240 nan 0.000 0.446 103 L N 4.475 125.703 121.223 0.007 0.000 2.280 103 L HA 0.633 4.981 4.340 0.013 0.000 0.287 103 L C -1.125 175.702 176.870 -0.073 0.000 1.023 103 L CA -0.482 54.328 54.840 -0.050 0.000 0.819 103 L CB 0.204 42.203 42.059 -0.100 0.000 1.212 103 L HN 0.606 nan 8.230 nan 0.000 0.420 104 I N 6.030 126.495 120.570 -0.175 0.000 2.331 104 I HA 0.318 4.496 4.170 0.013 0.000 0.292 104 I C -0.235 175.741 176.117 -0.235 0.000 0.998 104 I CA -0.458 60.633 61.300 -0.348 0.000 1.267 104 I CB 1.245 38.987 38.000 -0.430 0.000 1.386 104 I HN 0.407 nan 8.210 nan 0.000 0.476 105 I N 6.089 126.536 120.570 -0.204 0.000 2.342 105 I HA 0.236 4.414 4.170 0.013 0.000 0.291 105 I C 0.254 176.250 176.117 -0.201 0.000 1.010 105 I CA -0.032 61.163 61.300 -0.175 0.000 1.308 105 I CB 0.990 38.947 38.000 -0.072 0.000 1.400 105 I HN 0.675 nan 8.210 nan 0.000 0.488 106 E N 5.681 125.748 120.200 -0.221 0.000 2.187 106 E HA 0.370 4.728 4.350 0.013 0.000 0.268 106 E C -1.224 175.256 176.600 -0.201 0.000 0.896 106 E CA -0.692 55.626 56.400 -0.136 0.000 0.766 106 E CB 1.124 30.770 29.700 -0.089 0.000 1.142 106 E HN 0.500 nan 8.360 nan 0.000 0.408 107 H N 2.601 121.629 119.070 -0.070 0.000 2.473 107 H HA 0.364 4.928 4.556 0.013 0.000 0.327 107 H C -0.224 175.016 175.328 -0.148 0.000 1.105 107 H CA -0.481 55.509 56.048 -0.098 0.000 1.280 107 H CB 1.015 30.696 29.762 -0.135 0.000 1.450 107 H HN 0.186 nan 8.280 nan 0.000 0.492 108 K N 1.946 122.324 120.400 -0.036 0.000 2.313 108 K HA 0.266 4.594 4.320 0.013 0.000 0.235 108 K C -0.101 176.357 176.600 -0.236 0.000 1.035 108 K CA -0.619 55.616 56.287 -0.086 0.000 0.868 108 K CB 1.172 33.718 32.500 0.076 0.000 1.232 108 K HN 0.420 nan 8.250 nan 0.000 0.459 109 F N 0.365 120.349 119.950 0.056 0.000 2.559 109 F HA 0.181 4.716 4.527 0.013 0.000 0.286 109 F C 1.406 177.198 175.800 -0.014 0.000 1.108 109 F CA -0.371 57.645 58.000 0.026 0.000 1.436 109 F CB -0.177 38.831 39.000 0.014 0.000 1.130 109 F HN 0.451 nan 8.300 nan 0.000 0.584 110 I N -1.611 119.031 120.570 0.120 0.000 3.381 110 I HA -0.033 4.145 4.170 0.013 0.000 0.275 110 I C 0.709 176.765 176.117 -0.102 0.000 1.252 110 I CA -0.355 60.904 61.300 -0.068 0.000 1.292 110 I CB -0.080 37.800 38.000 -0.199 0.000 1.396 110 I HN 0.234 nan 8.210 nan 0.000 0.637 111 H N 1.270 120.258 119.070 -0.137 0.000 2.557 111 H HA -0.192 4.372 4.556 0.013 0.000 0.319 111 H C 0.897 176.150 175.328 -0.125 0.000 1.102 111 H CA 0.964 56.882 56.048 -0.217 0.000 1.126 111 H CB -1.685 27.758 29.762 -0.532 0.000 1.498 111 H HN 0.943 nan 8.280 nan 0.000 0.411 112 S N -1.576 114.139 115.700 0.026 0.000 3.797 112 S HA -0.248 4.230 4.470 0.013 0.000 0.374 112 S C 0.747 175.388 174.600 0.068 0.000 0.970 112 S CA 0.763 58.989 58.200 0.044 0.000 1.177 112 S CB -1.937 61.283 63.200 0.033 0.000 0.891 112 S HN 0.963 nan 8.310 nan 0.000 0.491 113 C N -0.909 118.450 119.300 0.098 0.000 4.167 113 C HA -0.036 4.432 4.460 0.013 0.000 0.302 113 C C 1.383 176.419 174.990 0.077 0.000 1.384 113 C CA 0.547 59.630 59.018 0.108 0.000 2.041 113 C CB -2.935 24.892 27.740 0.145 0.000 1.303 113 C HN 1.513 nan 8.230 nan 0.000 0.718 114 A N 0.450 123.313 122.820 0.071 0.000 2.327 114 A HA 0.589 4.917 4.320 0.013 0.000 0.255 114 A C 0.262 177.924 177.584 0.130 0.000 1.099 114 A CA 0.099 52.200 52.037 0.108 0.000 0.801 114 A CB 0.442 19.479 19.000 0.062 0.000 1.062 114 A HN 0.674 nan 8.150 nan 0.000 0.496 115 K N 0.112 120.576 120.400 0.107 0.000 2.182 115 K HA 0.513 4.841 4.320 0.013 0.000 0.262 115 K C -0.479 176.095 176.600 -0.044 0.000 0.957 115 K CA -0.530 55.710 56.287 -0.079 0.000 0.842 115 K CB 1.680 34.046 32.500 -0.224 0.000 1.099 115 K HN 0.764 nan 8.250 nan 0.000 0.438 116 R N -0.136 120.268 120.500 -0.159 0.000 2.854 116 R HA 0.703 5.051 4.340 0.013 0.000 0.271 116 R C -0.381 175.765 176.300 -0.258 0.000 0.996 116 R CA -0.903 54.986 56.100 -0.352 0.000 0.961 116 R CB 1.127 31.151 30.300 -0.460 0.000 1.182 116 R HN 0.588 nan 8.270 nan 0.000 0.479 117 G N 0.813 109.460 108.800 -0.254 0.000 2.453 117 G HA2 0.663 4.631 3.960 0.013 0.000 0.323 117 G HA3 0.663 4.631 3.960 0.013 0.000 0.323 117 G C -1.020 173.789 174.900 -0.151 0.000 1.198 117 G CA -1.208 43.776 45.100 -0.192 0.000 0.959 117 G HN 0.435 nan 8.290 nan 0.000 0.482 118 R N 0.262 120.681 120.500 -0.135 0.000 2.686 118 R HA 0.534 4.882 4.340 0.013 0.000 0.286 118 R C -1.325 174.912 176.300 -0.104 0.000 0.969 118 R CA -0.826 55.205 56.100 -0.115 0.000 0.898 118 R CB 2.693 32.928 30.300 -0.109 0.000 1.183 118 R HN 0.303 nan 8.270 nan 0.000 0.456 119 V N 2.928 122.777 119.914 -0.109 0.000 2.407 119 V HA 0.301 4.429 4.120 0.013 0.000 0.278 119 V C 0.015 176.054 176.094 -0.092 0.000 1.037 119 V CA -0.358 61.885 62.300 -0.094 0.000 0.900 119 V CB 1.356 33.109 31.823 -0.116 0.000 0.983 119 V HN 0.650 nan 8.190 nan 0.000 0.459 120 E N 2.226 122.403 120.200 -0.037 0.000 2.369 120 E HA 0.380 4.738 4.350 0.013 0.000 0.270 120 E C -0.870 175.751 176.600 0.035 0.000 0.909 120 E CA -0.646 55.749 56.400 -0.009 0.000 0.775 120 E CB 1.838 31.544 29.700 0.011 0.000 1.270 120 E HN 0.684 nan 8.360 nan 0.000 0.445 121 D N -0.010 120.415 120.400 0.043 0.000 2.699 121 D HA -0.126 4.522 4.640 0.013 0.000 0.239 121 D C -0.555 175.788 176.300 0.070 0.000 1.136 121 D CA 0.586 54.620 54.000 0.057 0.000 0.668 121 D CB -1.527 39.317 40.800 0.074 0.000 1.060 121 D HN 0.053 nan 8.370 nan 0.000 0.429 122 V N 0.137 120.099 119.914 0.080 0.000 2.455 122 V HA 0.523 4.651 4.120 0.013 0.000 0.273 122 V C 0.751 176.891 176.094 0.077 0.000 1.045 122 V CA -0.373 61.989 62.300 0.103 0.000 0.976 122 V CB 1.828 33.750 31.823 0.164 0.000 0.993 122 V HN 0.138 nan 8.190 nan 0.000 0.475 123 V N 5.719 125.671 119.914 0.064 0.000 2.891 123 V HA 0.569 4.697 4.120 0.013 0.000 0.304 123 V C -1.013 175.104 176.094 0.038 0.000 1.171 123 V CA -0.331 61.989 62.300 0.033 0.000 0.943 123 V CB 2.702 34.526 31.823 0.002 0.000 1.037 123 V HN 0.580 nan 8.190 nan 0.000 0.427 124 V N 5.069 124.996 119.914 0.022 0.000 2.448 124 V HA 0.494 4.622 4.120 0.013 0.000 0.295 124 V C 0.491 176.593 176.094 0.013 0.000 1.025 124 V CA -0.306 62.010 62.300 0.027 0.000 0.859 124 V CB 1.944 33.779 31.823 0.021 0.000 0.988 124 V HN 1.020 nan 8.190 nan 0.000 0.431 125 S N 2.723 118.435 115.700 0.019 0.000 2.558 125 S HA -0.035 4.443 4.470 0.013 0.000 0.293 125 S C 1.261 175.865 174.600 0.007 0.000 1.292 125 S CA 0.155 58.362 58.200 0.012 0.000 1.063 125 S CB 0.400 63.612 63.200 0.019 0.000 0.831 125 S HN 0.965 nan 8.310 nan 0.000 0.499 126 D N 2.165 122.566 120.400 0.001 0.000 2.384 126 D HA -0.131 4.518 4.640 0.013 0.000 0.222 126 D C 0.733 177.034 176.300 0.002 0.000 0.976 126 D CA 0.787 54.786 54.000 -0.002 0.000 0.915 126 D CB -0.106 40.691 40.800 -0.004 0.000 0.896 126 D HN 0.668 nan 8.370 nan 0.000 0.523 127 E N 0.069 120.274 120.200 0.007 0.000 3.351 127 E HA 0.240 4.598 4.350 0.013 0.000 0.220 127 E C -0.671 175.938 176.600 0.016 0.000 1.150 127 E CA -0.743 55.663 56.400 0.010 0.000 1.359 127 E CB -0.253 29.453 29.700 0.010 0.000 1.365 127 E HN 0.198 nan 8.360 nan 0.000 0.434 128 C N 1.539 120.849 119.300 0.017 0.000 3.692 128 C HA 0.285 4.753 4.460 0.013 0.000 0.277 128 C C 0.118 175.124 174.990 0.027 0.000 2.095 128 C CA -0.510 58.523 59.018 0.026 0.000 1.666 128 C CB -0.351 27.408 27.740 0.032 0.000 3.354 128 C HN 0.307 nan 8.230 nan 0.000 0.474 129 R N 0.673 121.183 120.500 0.016 0.000 2.679 129 R HA 0.379 4.727 4.340 0.013 0.000 0.268 129 R C 1.418 177.733 176.300 0.024 0.000 1.044 129 R CA 0.871 56.979 56.100 0.012 0.000 1.105 129 R CB -0.282 30.018 30.300 -0.001 0.000 0.989 129 R HN 0.685 nan 8.270 nan 0.000 0.447 130 G N 1.660 110.479 108.800 0.031 0.000 2.184 130 G HA2 -0.325 3.643 3.960 0.013 0.000 0.264 130 G HA3 -0.325 3.643 3.960 0.013 0.000 0.264 130 G C 0.637 175.574 174.900 0.062 0.000 0.975 130 G CA 0.464 45.590 45.100 0.043 0.000 0.642 130 G HN 0.546 nan 8.290 nan 0.000 0.536 131 K N 0.126 120.566 120.400 0.066 0.000 2.374 131 K HA 0.225 4.553 4.320 0.013 0.000 0.196 131 K C 1.241 177.913 176.600 0.120 0.000 1.023 131 K CA 0.451 56.785 56.287 0.078 0.000 1.103 131 K CB 0.314 32.849 32.500 0.058 0.000 0.848 131 K HN 0.613 nan 8.250 nan 0.000 0.528 132 Q N -0.065 119.826 119.800 0.151 0.000 2.489 132 Q HA -0.195 4.153 4.340 0.013 0.000 0.259 132 Q C 0.784 176.961 176.000 0.295 0.000 0.934 132 Q CA 0.276 56.231 55.803 0.254 0.000 1.131 132 Q CB -1.892 27.062 28.738 0.360 0.000 1.472 132 Q HN 0.342 nan 8.270 nan 0.000 0.560 133 L N -1.574 119.767 121.223 0.196 0.000 2.131 133 L HA -0.034 4.315 4.340 0.013 0.000 0.206 133 L C 2.365 179.367 176.870 0.220 0.000 1.087 133 L CA 1.246 56.191 54.840 0.175 0.000 0.767 133 L CB -0.508 41.617 42.059 0.110 0.000 0.917 133 L HN 0.424 nan 8.230 nan 0.000 0.441 134 G N 0.658 109.591 108.800 0.222 0.000 2.628 134 G HA2 -0.320 3.648 3.960 0.013 0.000 0.217 134 G HA3 -0.320 3.648 3.960 0.013 0.000 0.217 134 G C 1.596 176.783 174.900 0.479 0.000 1.240 134 G CA 0.974 46.258 45.100 0.308 0.000 0.792 134 G HN 0.257 nan 8.290 nan 0.000 0.593 135 K N -0.384 120.373 120.400 0.595 0.000 2.059 135 K HA -0.159 4.169 4.320 0.013 0.000 0.212 135 K C 2.464 179.466 176.600 0.671 0.000 1.050 135 K CA 1.496 58.171 56.287 0.646 0.000 0.927 135 K CB -0.437 32.328 32.500 0.441 0.000 0.714 135 K HN 0.273 nan 8.250 nan 0.000 0.447 136 L N 1.498 123.092 121.223 0.618 0.000 1.976 136 L HA -0.170 4.178 4.340 0.013 0.000 0.209 136 L C 2.068 179.085 176.870 0.246 0.000 1.071 136 L CA 1.503 56.592 54.840 0.415 0.000 0.746 136 L CB -0.483 41.661 42.059 0.142 0.000 0.890 136 L HN 0.145 nan 8.230 nan 0.000 0.432 137 L N -1.178 120.149 121.223 0.174 0.000 2.013 137 L HA -0.268 4.080 4.340 0.013 0.000 0.212 137 L C 2.487 179.382 176.870 0.042 0.000 1.073 137 L CA 1.015 55.919 54.840 0.105 0.000 0.753 137 L CB -0.668 41.458 42.059 0.111 0.000 0.890 137 L HN 0.353 nan 8.230 nan 0.000 0.432 138 L N -1.105 120.088 121.223 -0.049 0.000 2.156 138 L HA -0.148 4.201 4.340 0.013 0.000 0.208 138 L C 2.660 179.251 176.870 -0.466 0.000 1.095 138 L CA 1.581 56.192 54.840 -0.382 0.000 0.770 138 L CB -0.704 40.820 42.059 -0.893 0.000 0.914 138 L HN 0.251 nan 8.230 nan 0.000 0.439 139 S N -1.171 114.433 115.700 -0.159 0.000 2.371 139 S HA -0.137 4.341 4.470 0.013 0.000 0.224 139 S C 1.895 176.627 174.600 0.220 0.000 1.029 139 S CA 1.703 60.004 58.200 0.168 0.000 0.978 139 S CB 0.028 63.575 63.200 0.577 0.000 0.833 139 S HN 0.508 nan 8.310 nan 0.000 0.466 140 T N 2.956 117.655 114.554 0.241 0.000 2.652 140 T HA -0.048 4.310 4.350 0.013 0.000 0.267 140 T C 1.741 176.480 174.700 0.065 0.000 1.039 140 T CA 1.611 63.818 62.100 0.178 0.000 1.153 140 T CB -0.467 68.458 68.868 0.095 0.000 0.863 140 T HN 0.319 nan 8.240 nan 0.000 0.428 141 L N 0.530 121.761 121.223 0.013 0.000 2.109 141 L HA -0.048 4.300 4.340 0.013 0.000 0.207 141 L C 2.970 179.802 176.870 -0.063 0.000 1.086 141 L CA 0.987 55.798 54.840 -0.048 0.000 0.760 141 L CB -1.115 40.920 42.059 -0.041 0.000 0.910 141 L HN 0.265 nan 8.230 nan 0.000 0.437 142 T N 0.657 115.190 114.554 -0.034 0.000 2.665 142 T HA -0.193 4.165 4.350 0.013 0.000 0.268 142 T C 1.927 176.586 174.700 -0.068 0.000 1.035 142 T CA 1.465 63.539 62.100 -0.043 0.000 1.151 142 T CB -0.256 68.590 68.868 -0.038 0.000 0.862 142 T HN 0.206 nan 8.240 nan 0.000 0.438 143 L N 0.209 121.419 121.223 -0.021 0.000 2.240 143 L HA 0.070 4.418 4.340 0.013 0.000 0.211 143 L C 2.351 179.193 176.870 -0.047 0.000 1.106 143 L CA 0.337 55.167 54.840 -0.017 0.000 0.793 143 L CB -0.426 41.666 42.059 0.056 0.000 0.927 143 L HN 0.208 nan 8.230 nan 0.000 0.446 144 L N -0.079 121.100 121.223 -0.072 0.000 2.093 144 L HA -0.170 4.178 4.340 0.013 0.000 0.208 144 L C 2.763 179.503 176.870 -0.217 0.000 1.085 144 L CA 2.065 56.814 54.840 -0.152 0.000 0.755 144 L CB -0.533 41.396 42.059 -0.216 0.000 0.904 144 L HN 0.336 nan 8.230 nan 0.000 0.435 145 S N -1.058 114.521 115.700 -0.202 0.000 2.368 145 S HA -0.265 4.213 4.470 0.013 0.000 0.225 145 S C 2.158 176.658 174.600 -0.167 0.000 1.030 145 S CA 1.289 59.363 58.200 -0.211 0.000 0.999 145 S CB -0.691 62.397 63.200 -0.186 0.000 0.844 145 S HN 0.539 nan 8.310 nan 0.000 0.459 146 K N 1.277 121.597 120.400 -0.133 0.000 2.020 146 K HA -0.154 4.174 4.320 0.013 0.000 0.212 146 K C 2.382 178.928 176.600 -0.089 0.000 1.050 146 K CA 1.684 57.908 56.287 -0.104 0.000 0.929 146 K CB -0.280 32.169 32.500 -0.085 0.000 0.714 146 K HN 0.400 nan 8.250 nan 0.000 0.443 147 K N 0.453 120.800 120.400 -0.088 0.000 2.217 147 K HA -0.028 4.300 4.320 0.013 0.000 0.202 147 K C 1.918 178.468 176.600 -0.083 0.000 1.051 147 K CA 0.611 56.856 56.287 -0.070 0.000 0.952 147 K CB 0.048 32.516 32.500 -0.054 0.000 0.736 147 K HN 0.162 nan 8.250 nan 0.000 0.453 148 L N 0.497 121.641 121.223 -0.132 0.000 2.622 148 L HA -0.026 4.322 4.340 0.013 0.000 0.233 148 L C -0.160 176.654 176.870 -0.094 0.000 1.156 148 L CA 0.385 55.145 54.840 -0.133 0.000 0.866 148 L CB -0.463 41.456 42.059 -0.233 0.000 0.980 148 L HN 0.333 nan 8.230 nan 0.000 0.448 149 N N -2.359 116.292 118.700 -0.080 0.000 2.862 149 N HA -0.161 4.587 4.740 0.013 0.000 0.248 149 N C -0.206 175.274 175.510 -0.051 0.000 1.116 149 N CA 0.148 53.168 53.050 -0.050 0.000 0.727 149 N CB -1.396 37.078 38.487 -0.022 0.000 1.083 149 N HN 0.253 nan 8.380 nan 0.000 0.555 150 C N 1.076 120.315 119.300 -0.103 0.000 2.648 150 C HA 0.084 4.552 4.460 0.013 0.000 0.419 150 C C 2.131 177.054 174.990 -0.112 0.000 1.352 150 C CA -0.112 58.820 59.018 -0.142 0.000 1.816 150 C CB -1.260 26.348 27.740 -0.220 0.000 2.598 150 C HN 0.541 nan 8.230 nan 0.000 0.598 151 Y N 2.215 122.447 120.300 -0.112 0.000 2.457 151 Y HA 0.120 4.678 4.550 0.013 0.000 0.292 151 Y C 0.773 176.595 175.900 -0.129 0.000 1.125 151 Y CA 0.641 58.662 58.100 -0.131 0.000 1.254 151 Y CB -0.318 38.035 38.460 -0.178 0.000 1.012 151 Y HN 0.705 nan 8.280 nan 0.000 0.555 152 K N 0.085 120.047 120.400 -0.730 0.000 2.548 152 K HA 0.617 4.945 4.320 0.013 0.000 0.282 152 K C -2.064 174.302 176.600 -0.390 0.000 1.006 152 K CA -1.036 54.968 56.287 -0.472 0.000 0.892 152 K CB 2.004 34.252 32.500 -0.420 0.000 1.499 152 K HN 0.204 nan 8.250 nan 0.000 0.433 153 I N 1.005 121.438 120.570 -0.228 0.000 2.722 153 I HA 0.496 4.675 4.170 0.013 0.000 0.295 153 I C -1.560 174.575 176.117 0.031 0.000 1.161 153 I CA -0.184 61.045 61.300 -0.118 0.000 1.032 153 I CB 2.539 40.497 38.000 -0.071 0.000 1.244 153 I HN 0.996 nan 8.210 nan 0.000 0.421 154 T N 4.638 119.195 114.554 0.004 0.000 2.865 154 T HA 0.855 5.213 4.350 0.013 0.000 0.294 154 T C -0.876 173.734 174.700 -0.151 0.000 1.119 154 T CA -0.741 61.349 62.100 -0.018 0.000 1.007 154 T CB 1.929 70.755 68.868 -0.071 0.000 1.225 154 T HN 0.703 nan 8.240 nan 0.000 0.515 155 L N -2.142 118.907 121.223 -0.289 0.000 2.801 155 L HA 1.008 5.356 4.340 0.013 0.000 0.264 155 L C -1.674 174.913 176.870 -0.473 0.000 1.086 155 L CA -1.270 53.324 54.840 -0.409 0.000 0.920 155 L CB 1.125 42.829 42.059 -0.590 0.000 1.529 155 L HN 0.651 nan 8.230 nan 0.000 0.399 156 E N -0.022 119.881 120.200 -0.495 0.000 2.256 156 E HA 0.749 5.107 4.350 0.013 0.000 0.268 156 E C -1.225 175.155 176.600 -0.366 0.000 0.877 156 E CA -0.382 55.704 56.400 -0.523 0.000 0.757 156 E CB 2.086 31.301 29.700 -0.809 0.000 1.183 156 E HN 0.988 nan 8.360 nan 0.000 0.418 157 C N 0.970 120.108 119.300 -0.269 0.000 3.173 157 C HA 0.632 5.100 4.460 0.013 0.000 0.310 157 C C -0.330 174.652 174.990 -0.012 0.000 1.306 157 C CA -1.181 57.773 59.018 -0.105 0.000 1.426 157 C CB -0.059 27.635 27.740 -0.076 0.000 1.800 157 C HN 0.797 nan 8.230 nan 0.000 0.470 158 L N 2.050 123.302 121.223 0.048 0.000 2.483 158 L HA 0.226 4.574 4.340 0.013 0.000 0.275 158 L C -1.162 175.748 176.870 0.066 0.000 1.220 158 L CA -0.890 53.983 54.840 0.055 0.000 0.833 158 L CB 0.618 42.710 42.059 0.055 0.000 1.102 158 L HN 0.569 nan 8.230 nan 0.000 0.490 159 P HA -0.136 nan 4.420 nan 0.000 0.222 159 P C 0.852 178.191 177.300 0.066 0.000 1.147 159 P CA 0.968 64.100 63.100 0.054 0.000 0.790 159 P CB 0.229 31.953 31.700 0.040 0.000 0.780 160 Q N -1.202 118.636 119.800 0.062 0.000 2.331 160 Q HA 0.020 4.368 4.340 0.013 0.000 0.203 160 Q C 1.384 177.431 176.000 0.078 0.000 0.944 160 Q CA 0.752 56.588 55.803 0.055 0.000 0.892 160 Q CB -0.563 28.195 28.738 0.033 0.000 0.983 160 Q HN 0.214 nan 8.270 nan 0.000 0.482 161 N N -0.538 118.236 118.700 0.123 0.000 2.461 161 N HA -0.011 4.737 4.740 0.013 0.000 0.188 161 N C 1.059 176.766 175.510 0.329 0.000 1.134 161 N CA 0.194 53.369 53.050 0.209 0.000 0.878 161 N CB 0.378 39.048 38.487 0.305 0.000 0.972 161 N HN 0.075 nan 8.380 nan 0.000 0.456 162 V N 0.587 120.635 119.914 0.224 0.000 2.270 162 V HA -0.143 3.985 4.120 0.013 0.000 0.245 162 V C 2.471 178.678 176.094 0.189 0.000 1.043 162 V CA 2.110 64.541 62.300 0.219 0.000 1.014 162 V CB -1.110 30.785 31.823 0.121 0.000 0.645 162 V HN 0.305 nan 8.190 nan 0.000 0.447 163 G N -0.693 108.179 108.800 0.121 0.000 2.545 163 G HA2 -0.386 3.582 3.960 0.013 0.000 0.222 163 G HA3 -0.386 3.582 3.960 0.013 0.000 0.222 163 G C 1.546 176.481 174.900 0.057 0.000 1.126 163 G CA 1.413 46.554 45.100 0.069 0.000 0.754 163 G HN 0.505 nan 8.290 nan 0.000 0.583 164 F N 0.391 120.300 119.950 -0.067 0.000 2.146 164 F HA 0.028 4.563 4.527 0.013 0.000 0.298 164 F C 2.316 178.009 175.800 -0.178 0.000 1.096 164 F CA 0.990 58.877 58.000 -0.188 0.000 1.275 164 F CB -0.189 38.646 39.000 -0.275 0.000 1.008 164 F HN 0.203 nan 8.300 nan 0.000 0.480 165 Y N 0.256 120.531 120.300 -0.043 0.000 2.475 165 Y HA 0.045 4.604 4.550 0.014 0.000 0.289 165 Y C 2.203 178.191 175.900 0.147 0.000 1.121 165 Y CA 0.762 58.900 58.100 0.064 0.000 1.257 165 Y CB -0.574 37.867 38.460 -0.032 0.000 1.026 165 Y HN -0.034 nan 8.280 nan 0.000 0.555 166 K N 0.594 121.071 120.400 0.128 0.000 2.211 166 K HA -0.194 4.134 4.320 0.013 0.000 0.204 166 K C 1.773 178.285 176.600 -0.146 0.000 1.047 166 K CA 1.224 57.538 56.287 0.044 0.000 0.935 166 K CB -0.114 32.388 32.500 0.003 0.000 0.728 166 K HN 0.297 nan 8.250 nan 0.000 0.452 167 K N -0.041 120.081 120.400 -0.463 0.000 2.218 167 K HA -0.152 4.176 4.320 0.013 0.000 0.205 167 K C 0.891 177.044 176.600 -0.745 0.000 1.046 167 K CA 1.263 57.080 56.287 -0.783 0.000 0.933 167 K CB -0.066 31.652 32.500 -1.303 0.000 0.728 167 K HN 0.192 nan 8.250 nan 0.000 0.454 168 F N -0.563 119.351 119.950 -0.059 0.000 2.668 168 F HA 0.313 4.848 4.527 0.013 0.000 0.301 168 F C 1.051 176.761 175.800 -0.150 0.000 1.106 168 F CA -0.212 57.749 58.000 -0.065 0.000 1.289 168 F CB 0.596 39.623 39.000 0.044 0.000 1.006 168 F HN 0.019 nan 8.300 nan 0.000 0.535 169 G N -0.222 108.570 108.800 -0.013 0.000 2.147 169 G HA2 -0.327 3.641 3.960 0.013 0.000 0.244 169 G HA3 -0.327 3.641 3.960 0.013 0.000 0.244 169 G C -0.211 174.626 174.900 -0.106 0.000 1.005 169 G CA -0.450 44.604 45.100 -0.077 0.000 0.713 169 G HN 0.355 nan 8.290 nan 0.000 0.515 170 Y N 1.155 121.489 120.300 0.057 0.000 2.304 170 Y HA 0.512 5.070 4.550 0.014 0.000 0.327 170 Y C 1.397 177.308 175.900 0.018 0.000 1.209 170 Y CA 0.667 58.792 58.100 0.041 0.000 1.299 170 Y CB 1.251 39.763 38.460 0.086 0.000 1.249 170 Y HN 0.298 nan 8.280 nan 0.000 0.519 171 T N -0.937 113.711 114.554 0.156 0.000 2.908 171 T HA 0.611 4.969 4.350 0.013 0.000 0.290 171 T C -0.780 173.966 174.700 0.076 0.000 1.034 171 T CA -1.097 61.056 62.100 0.088 0.000 1.010 171 T CB 1.149 70.042 68.868 0.040 0.000 1.068 171 T HN 0.313 nan 8.240 nan 0.000 0.481 172 V N 2.123 122.068 119.914 0.052 0.000 2.655 172 V HA 0.316 4.444 4.120 0.013 0.000 0.300 172 V C 0.988 177.097 176.094 0.026 0.000 1.044 172 V CA -0.327 61.992 62.300 0.032 0.000 1.095 172 V CB 1.067 32.908 31.823 0.029 0.000 0.952 172 V HN 1.060 nan 8.190 nan 0.000 0.485 173 S N 1.964 117.674 115.700 0.017 0.000 2.632 173 S HA 0.216 4.694 4.470 0.013 0.000 0.271 173 S C 1.045 175.659 174.600 0.023 0.000 1.260 173 S CA -0.664 57.548 58.200 0.020 0.000 1.010 173 S CB 0.943 64.153 63.200 0.017 0.000 0.965 173 S HN 0.819 nan 8.310 nan 0.000 0.534 174 E N 1.267 121.482 120.200 0.026 0.000 2.516 174 E HA 0.013 4.371 4.350 0.013 0.000 0.199 174 E C -0.213 176.405 176.600 0.030 0.000 1.069 174 E CA 0.589 57.005 56.400 0.026 0.000 0.876 174 E CB 0.107 29.822 29.700 0.025 0.000 0.843 174 E HN 0.590 nan 8.360 nan 0.000 0.530 175 E N 1.512 121.733 120.200 0.035 0.000 2.191 175 E HA 0.206 4.564 4.350 0.013 0.000 0.278 175 E C -0.238 176.397 176.600 0.059 0.000 0.972 175 E CA -0.615 55.812 56.400 0.045 0.000 0.804 175 E CB 0.972 30.702 29.700 0.050 0.000 1.110 175 E HN -0.031 nan 8.360 nan 0.000 0.394 176 N N 1.893 120.630 118.700 0.062 0.000 2.520 176 N HA 0.021 4.769 4.740 0.013 0.000 0.273 176 N C -0.906 174.682 175.510 0.130 0.000 1.155 176 N CA 0.109 53.205 53.050 0.078 0.000 0.967 176 N CB 0.418 38.932 38.487 0.045 0.000 1.092 176 N HN 0.431 nan 8.380 nan 0.000 0.457 177 Y N 2.781 123.076 120.300 -0.008 0.000 2.367 177 Y HA 0.370 4.930 4.550 0.017 0.000 0.342 177 Y C -0.392 175.501 175.900 -0.013 0.000 0.979 177 Y CA -0.475 57.618 58.100 -0.012 0.000 1.161 177 Y CB 0.479 38.927 38.460 -0.019 0.000 1.155 177 Y HN 0.371 nan 8.280 nan 0.000 0.503 178 M N 5.874 125.296 119.600 -0.296 0.000 2.602 178 M HA 0.513 5.001 4.480 0.013 0.000 0.312 178 M C -1.437 174.612 176.300 -0.418 0.000 1.181 178 M CA -0.809 54.318 55.300 -0.287 0.000 0.910 178 M CB 2.135 34.658 32.600 -0.127 0.000 1.723 178 M HN 0.785 nan 8.290 nan 0.000 0.459 179 C N 1.974 121.086 119.300 -0.314 0.000 2.891 179 C HA 0.614 5.082 4.460 0.013 0.000 0.342 179 C C -1.310 173.537 174.990 -0.238 0.000 1.126 179 C CA -0.586 58.242 59.018 -0.316 0.000 1.322 179 C CB 2.141 29.657 27.740 -0.374 0.000 1.763 179 C HN 1.038 nan 8.230 nan 0.000 0.491 180 R N 3.973 124.314 120.500 -0.266 0.000 2.476 180 R HA 0.581 4.929 4.340 0.013 0.000 0.305 180 R C -0.830 175.164 176.300 -0.509 0.000 0.965 180 R CA -0.552 55.325 56.100 -0.371 0.000 0.867 180 R CB 1.242 31.285 30.300 -0.429 0.000 1.176 180 R HN 0.830 nan 8.270 nan 0.000 0.447 181 R N 3.117 123.368 120.500 -0.415 0.000 2.312 181 R HA 0.267 4.615 4.340 0.013 0.000 0.311 181 R C 0.042 176.110 176.300 -0.386 0.000 1.004 181 R CA -0.106 55.804 56.100 -0.318 0.000 0.902 181 R CB 0.748 30.969 30.300 -0.131 0.000 1.073 181 R HN 0.533 nan 8.270 nan 0.000 0.457 182 F N 1.578 121.529 119.950 0.003 0.000 2.582 182 F HA 0.092 4.619 4.527 0.001 0.000 0.290 182 F C 1.569 177.373 175.800 0.007 0.000 1.115 182 F CA 0.199 58.202 58.000 0.005 0.000 1.445 182 F CB 0.190 39.195 39.000 0.008 0.000 1.126 182 F HN 0.375 nan 8.300 nan 0.000 0.574 183 L N -0.861 120.465 121.223 0.172 0.000 2.270 183 L HA 0.081 4.429 4.340 0.013 0.000 0.210 183 L C 0.510 177.418 176.870 0.063 0.000 1.104 183 L CA 0.975 55.880 54.840 0.109 0.000 0.804 183 L CB -0.065 42.051 42.059 0.095 0.000 0.937 183 L HN 0.072 nan 8.230 nan 0.000 0.450 184 K N 0.000 120.424 120.400 0.040 0.000 2.780 184 K HA 0.000 4.328 4.320 0.013 0.000 0.191 184 K CA 0.000 56.299 56.287 0.019 0.000 0.838 184 K CB 0.000 32.513 32.500 0.022 0.000 1.064 184 K HN 0.000 nan 8.250 nan 0.000 0.543