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 1mci_1_A DATA FIRST_RESID 1 DATA SEQUENCE PSALTQPPSA SGSLGQSVTI ScTGTSSDVG GYNYVSWYQQ HAGKAPKVII DATA SEQUENCE YEVNKRPSGV PDRFSGSKSG NTASLTVSGL QAEDEADYYc SSYEGSDNFV DATA SEQUENCE FGTGTKVTVL GQPKANPTVT LFPPSSEELQ ANKATLVcLI SDFYPGAVTV DATA SEQUENCE AWKADGSPVK AGVETTKPSK QSNNKYAASS YLSLTPEQWK SHRSYScQVT DATA SEQUENCE HEGSTVEKTV APTECS 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.308 177.300 0.013 0.000 1.155 1 P CA 0.000 63.104 63.100 0.007 0.000 0.800 1 P CB 0.000 31.702 31.700 0.003 0.000 0.726 2 S N -1.261 114.451 115.700 0.019 0.000 3.813 2 S HA 0.803 5.273 4.470 -0.000 0.000 0.309 2 S C -1.228 173.396 174.600 0.040 0.000 1.136 2 S CA -0.106 58.110 58.200 0.027 0.000 1.190 2 S CB 0.361 63.577 63.200 0.027 0.000 1.582 2 S HN 0.906 nan 8.310 nan 0.000 0.647 3 A N 1.469 124.319 122.820 0.050 0.000 2.340 3 A HA 0.674 4.994 4.320 -0.000 0.000 0.297 3 A C -0.440 177.183 177.584 0.066 0.000 1.195 3 A CA -0.863 51.218 52.037 0.073 0.000 0.769 3 A CB -0.191 18.865 19.000 0.093 0.000 1.163 3 A HN 0.908 nan 8.150 nan 0.000 0.472 4 L N 2.133 123.388 121.223 0.052 0.000 2.700 4 L HA 0.324 4.664 4.340 -0.000 0.000 0.272 4 L C 0.932 177.826 176.870 0.039 0.000 1.176 4 L CA -0.022 54.839 54.840 0.035 0.000 0.961 4 L CB -1.124 40.942 42.059 0.012 0.000 1.249 4 L HN 0.670 nan 8.230 nan 0.000 0.487 5 T N 1.229 115.813 114.554 0.050 0.000 2.934 5 T HA 0.134 4.484 4.350 -0.000 0.000 0.306 5 T C -0.052 174.693 174.700 0.074 0.000 1.042 5 T CA -0.279 61.857 62.100 0.061 0.000 1.145 5 T CB 0.739 69.641 68.868 0.056 0.000 0.982 5 T HN 0.828 nan 8.240 nan 0.000 0.544 6 Q N 3.128 122.979 119.800 0.085 0.000 2.340 6 Q HA 0.412 4.752 4.340 -0.000 0.000 0.268 6 Q C -2.482 173.574 176.000 0.094 0.000 1.031 6 Q CA -2.669 53.203 55.803 0.116 0.000 0.804 6 Q CB 2.214 31.021 28.738 0.115 0.000 1.286 6 Q HN 0.584 nan 8.270 nan 0.000 0.448 7 P HA 0.051 nan 4.420 nan 0.000 0.271 7 P C -2.347 174.982 177.300 0.047 0.000 1.226 7 P CA -1.066 62.071 63.100 0.062 0.000 0.765 7 P CB 0.909 32.641 31.700 0.054 0.000 0.835 8 P HA -0.040 nan 4.420 nan 0.000 0.234 8 P C -0.268 177.047 177.300 0.024 0.000 1.167 8 P CA 0.761 63.879 63.100 0.031 0.000 0.763 8 P CB 0.417 32.136 31.700 0.031 0.000 0.835 9 S N -1.477 114.235 115.700 0.020 0.000 2.547 9 S HA 0.713 5.183 4.470 -0.000 0.000 0.270 9 S C -1.153 173.448 174.600 0.000 0.000 1.150 9 S CA -0.425 57.784 58.200 0.015 0.000 0.850 9 S CB 2.100 65.313 63.200 0.021 0.000 1.118 9 S HN 0.261 nan 8.310 nan 0.000 0.461 10 A N 1.022 123.836 122.820 -0.009 0.000 2.604 10 A HA 0.884 5.203 4.320 -0.000 0.000 0.295 10 A C -1.282 176.294 177.584 -0.015 0.000 1.067 10 A CA -0.702 51.318 52.037 -0.029 0.000 0.683 10 A CB 1.683 20.637 19.000 -0.077 0.000 1.281 10 A HN 0.659 nan 8.150 nan 0.000 0.407 11 S N -0.179 115.512 115.700 -0.016 0.000 2.677 11 S HA 0.732 5.202 4.470 -0.000 0.000 0.283 11 S C 0.098 174.692 174.600 -0.010 0.000 1.159 11 S CA -0.004 58.196 58.200 0.000 0.000 1.001 11 S CB 1.645 64.852 63.200 0.012 0.000 1.032 11 S HN 1.542 nan 8.310 nan 0.000 0.487 12 G N 0.940 109.737 108.800 -0.004 0.000 2.820 12 G HA2 0.705 4.664 3.960 -0.000 0.000 0.291 12 G HA3 0.705 4.664 3.960 -0.000 0.000 0.291 12 G C -1.037 173.863 174.900 0.000 0.000 1.323 12 G CA -0.804 44.289 45.100 -0.012 0.000 1.055 12 G HN 0.582 nan 8.290 nan 0.000 0.520 13 S N 0.396 116.092 115.700 -0.007 0.000 2.461 13 S HA 0.276 4.746 4.470 -0.000 0.000 0.216 13 S C -0.537 174.056 174.600 -0.012 0.000 1.201 13 S CA -0.666 57.532 58.200 -0.002 0.000 1.171 13 S CB 0.648 63.850 63.200 0.004 0.000 1.169 13 S HN 1.013 nan 8.310 nan 0.000 0.456 14 L N 1.150 122.363 121.223 -0.015 0.000 3.963 14 L HA 0.069 4.409 4.340 -0.000 0.000 0.470 14 L C 1.266 178.120 176.870 -0.027 0.000 1.007 14 L CA 1.377 56.203 54.840 -0.024 0.000 0.675 14 L CB -1.678 40.365 42.059 -0.026 0.000 1.045 14 L HN 0.928 nan 8.230 nan 0.000 0.885 15 G N -0.145 108.634 108.800 -0.036 0.000 2.475 15 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.209 15 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.209 15 G C 0.472 175.348 174.900 -0.038 0.000 1.127 15 G CA 0.290 45.368 45.100 -0.036 0.000 0.681 15 G HN 0.950 nan 8.290 nan 0.000 0.517 16 Q N 1.061 120.841 119.800 -0.032 0.000 2.779 16 Q HA 0.573 4.913 4.340 -0.000 0.000 0.187 16 Q C 0.419 176.391 176.000 -0.046 0.000 1.187 16 Q CA 1.193 56.976 55.803 -0.033 0.000 1.274 16 Q CB 0.680 29.404 28.738 -0.024 0.000 1.504 16 Q HN 0.603 nan 8.270 nan 0.000 0.683 17 S N -2.085 113.587 115.700 -0.047 0.000 2.757 17 S HA 0.656 5.126 4.470 -0.000 0.000 0.285 17 S C -1.951 172.613 174.600 -0.059 0.000 1.196 17 S CA -0.291 57.871 58.200 -0.062 0.000 0.856 17 S CB 1.375 64.531 63.200 -0.073 0.000 1.212 17 S HN 0.447 nan 8.310 nan 0.000 0.516 18 V N 1.539 121.406 119.914 -0.077 0.000 2.950 18 V HA 0.693 4.813 4.120 -0.000 0.000 0.295 18 V C -1.717 174.307 176.094 -0.118 0.000 1.297 18 V CA -0.123 62.125 62.300 -0.087 0.000 0.962 18 V CB 1.886 33.657 31.823 -0.087 0.000 1.081 18 V HN 1.007 nan 8.190 nan 0.000 0.432 19 T N 7.207 121.692 114.554 -0.115 0.000 2.861 19 T HA 0.705 5.055 4.350 -0.000 0.000 0.287 19 T C -0.674 173.937 174.700 -0.147 0.000 1.003 19 T CA -0.282 61.735 62.100 -0.138 0.000 0.977 19 T CB 1.501 70.313 68.868 -0.093 0.000 0.996 19 T HN 0.558 nan 8.240 nan 0.000 0.448 20 I N 2.037 122.470 120.570 -0.229 0.000 2.382 20 I HA 0.349 4.519 4.170 -0.000 0.000 0.286 20 I C 0.233 176.329 176.117 -0.034 0.000 1.002 20 I CA -0.791 60.395 61.300 -0.189 0.000 1.135 20 I CB 1.707 39.477 38.000 -0.383 0.000 1.288 20 I HN 0.515 nan 8.210 nan 0.000 0.448 21 S N 4.026 119.793 115.700 0.111 0.000 2.565 21 S HA 0.199 4.669 4.470 -0.000 0.000 0.276 21 S C -0.284 174.533 174.600 0.363 0.000 1.326 21 S CA -0.419 57.903 58.200 0.202 0.000 1.045 21 S CB 1.160 64.431 63.200 0.119 0.000 0.918 21 S HN 0.757 nan 8.310 nan 0.000 0.505 22 c N 4.263 123.076 118.600 0.354 0.000 3.328 22 c HA 0.368 4.938 4.570 -0.000 0.000 0.230 22 c C 0.220 174.389 174.090 0.131 0.000 1.232 22 c CA -0.583 55.885 56.329 0.232 0.000 1.431 22 c CB -1.538 41.066 42.510 0.157 0.000 1.818 22 c HN 0.944 nan 8.230 nan 0.000 0.484 23 T N 2.508 117.125 114.554 0.104 0.000 2.851 23 T HA 0.603 4.953 4.350 -0.000 0.000 0.298 23 T C 0.594 175.328 174.700 0.056 0.000 0.977 23 T CA 0.019 62.164 62.100 0.076 0.000 1.126 23 T CB 1.393 70.302 68.868 0.068 0.000 0.916 23 T HN 0.887 nan 8.240 nan 0.000 0.529 24 G N 1.677 110.508 108.800 0.051 0.000 2.827 24 G HA2 0.637 4.597 3.960 -0.000 0.000 0.296 24 G HA3 0.637 4.597 3.960 -0.000 0.000 0.296 24 G C -0.771 174.153 174.900 0.041 0.000 1.362 24 G CA -0.909 44.216 45.100 0.043 0.000 0.809 24 G HN 0.657 nan 8.290 nan 0.000 0.522 25 T N 0.484 115.061 114.554 0.038 0.000 2.910 25 T HA 0.356 4.706 4.350 -0.000 0.000 0.293 25 T C 1.484 176.209 174.700 0.041 0.000 1.015 25 T CA 0.193 62.313 62.100 0.034 0.000 1.094 25 T CB 1.419 70.304 68.868 0.028 0.000 0.968 25 T HN 0.697 nan 8.240 nan 0.000 0.521 26 S N 0.790 116.507 115.700 0.028 0.000 2.693 26 S HA -0.052 4.418 4.470 -0.000 0.000 0.243 26 S C 1.093 175.701 174.600 0.014 0.000 0.973 26 S CA -0.120 58.091 58.200 0.018 0.000 0.969 26 S CB -0.489 62.713 63.200 0.003 0.000 0.771 26 S HN 0.638 nan 8.310 nan 0.000 0.542 27 S N 0.880 116.609 115.700 0.049 0.000 2.650 27 S HA 0.250 4.719 4.470 -0.000 0.000 0.240 27 S C 0.216 174.980 174.600 0.273 0.000 1.007 27 S CA -0.047 58.201 58.200 0.080 0.000 0.984 27 S CB 0.222 63.452 63.200 0.050 0.000 0.910 27 S HN 0.842 nan 8.310 nan 0.000 0.509 28 D N -0.384 120.164 120.400 0.247 0.000 2.519 28 D HA 0.111 4.751 4.640 -0.000 0.000 0.114 28 D C 0.146 176.597 176.300 0.252 0.000 1.463 28 D CA -0.343 53.824 54.000 0.278 0.000 1.454 28 D CB -0.121 40.735 40.800 0.094 0.000 2.156 28 D HN 0.019 nan 8.370 nan 0.000 0.210 29 V N 1.021 121.016 119.914 0.135 0.000 2.740 29 V HA 0.480 4.600 4.120 -0.000 0.000 0.303 29 V C 0.880 177.038 176.094 0.106 0.000 1.054 29 V CA 0.752 63.120 62.300 0.115 0.000 1.106 29 V CB -0.039 31.832 31.823 0.080 0.000 0.957 29 V HN 1.023 nan 8.190 nan 0.000 0.486 30 G N 4.270 113.125 108.800 0.093 0.000 2.269 30 G HA2 0.181 4.140 3.960 -0.000 0.000 0.237 30 G HA3 0.181 4.140 3.960 -0.000 0.000 0.237 30 G C 0.723 175.637 174.900 0.024 0.000 0.761 30 G CA 0.457 45.587 45.100 0.050 0.000 1.141 30 G HN 2.155 nan 8.290 nan 0.000 0.319 31 G N 0.793 109.590 108.800 -0.005 0.000 4.197 31 G HA2 0.343 4.303 3.960 -0.000 0.000 0.197 31 G HA3 0.343 4.303 3.960 -0.000 0.000 0.197 31 G C -0.043 174.640 174.900 -0.362 0.000 1.033 31 G CA 0.461 45.444 45.100 -0.195 0.000 0.876 31 G HN 1.118 nan 8.290 nan 0.000 0.314 32 Y N 0.343 120.692 120.300 0.082 0.000 2.570 32 Y HA 0.711 5.261 4.550 -0.000 0.000 0.345 32 Y C -0.197 175.730 175.900 0.045 0.000 1.014 32 Y CA -1.933 56.236 58.100 0.115 0.000 1.063 32 Y CB 1.126 39.748 38.460 0.271 0.000 1.272 32 Y HN 0.035 nan 8.280 nan 0.000 0.477 33 N N 0.997 119.754 118.700 0.096 0.000 3.229 33 N HA 0.211 4.951 4.740 -0.000 0.000 0.275 33 N C -1.483 173.816 175.510 -0.352 0.000 1.225 33 N CA -0.011 52.971 53.050 -0.114 0.000 1.119 33 N CB -0.172 38.208 38.487 -0.179 0.000 1.392 33 N HN 0.540 nan 8.380 nan 0.000 0.520 34 Y N -0.263 120.070 120.300 0.056 0.000 2.734 34 Y HA 0.260 4.810 4.550 -0.000 0.000 0.251 34 Y C -0.205 175.707 175.900 0.020 0.000 1.049 34 Y CA -0.487 57.618 58.100 0.010 0.000 1.103 34 Y CB 0.457 38.876 38.460 -0.067 0.000 1.201 34 Y HN -0.014 nan 8.280 nan 0.000 0.618 35 V N 1.145 121.133 119.914 0.123 0.000 2.521 35 V HA 0.273 4.393 4.120 -0.000 0.000 0.286 35 V C 0.379 176.532 176.094 0.099 0.000 1.034 35 V CA 0.424 62.779 62.300 0.092 0.000 1.045 35 V CB 1.073 32.968 31.823 0.120 0.000 0.974 35 V HN 0.321 nan 8.190 nan 0.000 0.480 36 S N 3.526 119.233 115.700 0.012 0.000 2.568 36 S HA 0.700 5.169 4.470 -0.000 0.000 0.293 36 S C -1.382 173.121 174.600 -0.161 0.000 1.089 36 S CA -0.557 57.618 58.200 -0.040 0.000 0.945 36 S CB 1.546 64.673 63.200 -0.122 0.000 1.077 36 S HN 0.638 nan 8.310 nan 0.000 0.485 37 W N 1.209 122.382 121.300 -0.211 0.000 2.819 37 W HA 0.652 5.312 4.660 -0.000 0.000 0.337 37 W C -1.296 175.060 176.519 -0.273 0.000 1.077 37 W CA -0.452 56.846 57.345 -0.080 0.000 1.226 37 W CB 1.017 30.515 29.460 0.063 0.000 1.419 37 W HN 0.566 nan 8.180 nan 0.000 0.502 38 Y N 0.819 121.330 120.300 0.352 0.000 2.562 38 Y HA 0.530 5.080 4.550 -0.000 0.000 0.343 38 Y C 0.015 175.956 175.900 0.068 0.000 1.025 38 Y CA -1.344 56.871 58.100 0.192 0.000 1.082 38 Y CB 1.935 40.541 38.460 0.243 0.000 1.264 38 Y HN 0.174 nan 8.280 nan 0.000 0.478 39 Q N 1.612 121.438 119.800 0.044 0.000 2.337 39 Q HA 0.394 4.734 4.340 -0.000 0.000 0.270 39 Q C -1.500 174.389 176.000 -0.184 0.000 1.043 39 Q CA -0.894 54.707 55.803 -0.337 0.000 0.794 39 Q CB 2.855 31.284 28.738 -0.515 0.000 1.281 39 Q HN 0.610 nan 8.270 nan 0.000 0.446 40 Q N 2.344 122.000 119.800 -0.240 0.000 2.350 40 Q HA 0.222 4.562 4.340 -0.000 0.000 0.255 40 Q C -1.426 174.492 176.000 -0.138 0.000 0.951 40 Q CA -0.416 55.336 55.803 -0.085 0.000 0.751 40 Q CB 1.136 29.951 28.738 0.129 0.000 1.296 40 Q HN 0.675 nan 8.270 nan 0.000 0.453 41 H N 2.479 121.556 119.070 0.011 0.000 2.820 41 H HA 0.229 4.785 4.556 -0.000 0.000 0.278 41 H C 0.768 176.117 175.328 0.035 0.000 1.142 41 H CA 0.554 56.614 56.048 0.020 0.000 1.346 41 H CB 1.221 30.984 29.762 0.002 0.000 1.438 41 H HN 0.892 nan 8.280 nan 0.000 0.473 42 A N 2.906 125.811 122.820 0.142 0.000 2.774 42 A HA -0.250 4.070 4.320 -0.000 0.000 0.290 42 A C 1.580 179.216 177.584 0.086 0.000 1.484 42 A CA 1.694 53.797 52.037 0.110 0.000 0.863 42 A CB -1.759 17.307 19.000 0.111 0.000 0.989 42 A HN 1.317 nan 8.150 nan 0.000 0.554 43 G N -1.847 107.001 108.800 0.081 0.000 2.680 43 G HA2 0.148 4.108 3.960 -0.000 0.000 0.222 43 G HA3 0.148 4.108 3.960 -0.000 0.000 0.222 43 G C 0.748 175.679 174.900 0.052 0.000 1.460 43 G CA 1.319 46.451 45.100 0.053 0.000 1.275 43 G HN 2.025 nan 8.290 nan 0.000 0.506 44 K N -1.619 118.808 120.400 0.046 0.000 10.660 44 K HA 0.090 4.410 4.320 -0.000 0.000 0.523 44 K C 0.465 177.082 176.600 0.028 0.000 0.379 44 K CA 3.855 60.169 56.287 0.044 0.000 1.947 44 K CB -1.576 30.971 32.500 0.078 0.000 0.758 44 K HN 2.865 nan 8.250 nan 0.000 1.189 45 A N -1.491 121.347 122.820 0.030 0.000 2.360 45 A HA 0.366 4.686 4.320 -0.000 0.000 0.290 45 A C -2.990 174.616 177.584 0.038 0.000 0.839 45 A CA -0.477 51.571 52.037 0.018 0.000 0.632 45 A CB 0.127 19.135 19.000 0.015 0.000 1.121 45 A HN 0.269 nan 8.150 nan 0.000 0.346 46 P HA 0.419 nan 4.420 nan 0.000 0.278 46 P C -1.050 176.324 177.300 0.122 0.000 1.238 46 P CA -0.141 63.018 63.100 0.097 0.000 0.794 46 P CB 1.185 32.943 31.700 0.097 0.000 0.955 47 K N 2.824 123.287 120.400 0.106 0.000 2.483 47 K HA 0.247 4.567 4.320 -0.000 0.000 0.256 47 K C -0.758 175.864 176.600 0.036 0.000 0.961 47 K CA -0.827 55.493 56.287 0.055 0.000 0.873 47 K CB 1.259 33.754 32.500 -0.009 0.000 1.107 47 K HN 0.192 nan 8.250 nan 0.000 0.432 48 V N 6.796 126.729 119.914 0.032 0.000 2.625 48 V HA -0.119 4.001 4.120 -0.000 0.000 0.305 48 V C 1.404 177.415 176.094 -0.139 0.000 1.055 48 V CA 0.951 63.147 62.300 -0.173 0.000 1.209 48 V CB -0.035 31.681 31.823 -0.178 0.000 0.877 48 V HN 0.759 nan 8.190 nan 0.000 0.489 49 I N 2.307 122.787 120.570 -0.150 0.000 4.403 49 I HA 0.538 4.708 4.170 -0.000 0.000 0.331 49 I C 0.225 176.340 176.117 -0.005 0.000 1.327 49 I CA 0.330 61.560 61.300 -0.117 0.000 1.175 49 I CB 0.716 38.546 38.000 -0.283 0.000 1.165 49 I HN 0.402 nan 8.210 nan 0.000 0.413 50 I N 0.976 121.567 120.570 0.035 0.000 2.610 50 I HA 0.293 4.463 4.170 -0.000 0.000 0.289 50 I C -0.085 176.146 176.117 0.190 0.000 1.163 50 I CA -0.694 60.704 61.300 0.162 0.000 1.044 50 I CB 2.058 40.170 38.000 0.186 0.000 1.251 50 I HN 0.190 nan 8.210 nan 0.000 0.424 51 Y N 3.618 123.918 120.300 0.000 0.000 2.576 51 Y HA 0.530 5.080 4.550 -0.000 0.000 0.282 51 Y C 0.040 175.973 175.900 0.056 0.000 1.139 51 Y CA -0.118 57.990 58.100 0.013 0.000 1.265 51 Y CB -0.337 38.136 38.460 0.022 0.000 1.376 51 Y HN 0.370 nan 8.280 nan 0.000 0.511 52 E N 2.203 122.243 120.200 -0.266 0.000 2.751 52 E HA 0.464 4.814 4.350 -0.000 0.000 0.219 52 E C 0.444 176.954 176.600 -0.150 0.000 1.060 52 E CA -0.065 56.190 56.400 -0.243 0.000 0.893 52 E CB 1.193 30.633 29.700 -0.434 0.000 1.300 52 E HN 0.320 nan 8.360 nan 0.000 0.433 53 V N -0.297 119.616 119.914 -0.003 0.000 0.690 53 V HA -0.594 3.525 4.120 -0.000 0.000 0.092 53 V C 1.467 177.564 176.094 0.006 0.000 0.785 53 V CA 1.626 63.960 62.300 0.057 0.000 3.100 53 V CB -1.498 30.361 31.823 0.061 0.000 0.192 53 V HN 0.676 nan 8.190 nan 0.000 0.093 54 N N 1.379 120.072 118.700 -0.012 0.000 1.586 54 N HA -0.298 4.442 4.740 -0.000 0.000 0.124 54 N C 0.531 176.048 175.510 0.011 0.000 0.199 54 N CA 3.064 56.104 53.050 -0.017 0.000 1.284 54 N CB -0.895 37.561 38.487 -0.052 0.000 1.045 54 N HN 1.182 nan 8.380 nan 0.000 0.871 55 K N 2.964 123.363 120.400 -0.002 0.000 2.130 55 K HA 0.341 4.661 4.320 -0.000 0.000 0.268 55 K C -0.663 176.026 176.600 0.147 0.000 0.983 55 K CA -0.362 55.957 56.287 0.054 0.000 0.893 55 K CB 1.178 33.696 32.500 0.031 0.000 1.066 55 K HN 0.373 nan 8.250 nan 0.000 0.450 56 R N 2.756 123.339 120.500 0.139 0.000 2.297 56 R HA 0.417 4.757 4.340 -0.000 0.000 0.308 56 R C -2.139 174.241 176.300 0.134 0.000 1.029 56 R CA -1.785 54.400 56.100 0.142 0.000 0.929 56 R CB 0.104 30.483 30.300 0.133 0.000 1.046 56 R HN 0.478 nan 8.270 nan 0.000 0.461 57 P HA 0.202 nan 4.420 nan 0.000 0.292 57 P C -0.202 177.125 177.300 0.044 0.000 1.283 57 P CA -0.793 62.341 63.100 0.057 0.000 0.835 57 P CB 1.586 33.275 31.700 -0.018 0.000 1.017 58 S N 1.316 117.039 115.700 0.038 0.000 2.535 58 S HA -0.118 4.351 4.470 -0.000 0.000 0.259 58 S C 1.628 176.244 174.600 0.025 0.000 0.977 58 S CA 1.484 59.703 58.200 0.032 0.000 0.962 58 S CB -0.812 62.403 63.200 0.024 0.000 0.742 58 S HN 0.810 nan 8.310 nan 0.000 0.530 59 G N 0.201 109.010 108.800 0.015 0.000 3.337 59 G HA2 0.428 4.388 3.960 -0.000 0.000 0.246 59 G HA3 0.428 4.388 3.960 -0.000 0.000 0.246 59 G C -0.096 174.816 174.900 0.020 0.000 1.131 59 G CA -0.111 44.995 45.100 0.010 0.000 0.773 59 G HN 0.329 nan 8.290 nan 0.000 0.544 60 V N 0.623 120.563 119.914 0.044 0.000 2.789 60 V HA 0.402 4.522 4.120 -0.000 0.000 0.311 60 V C -2.471 173.712 176.094 0.147 0.000 1.073 60 V CA -1.770 60.579 62.300 0.082 0.000 0.921 60 V CB 2.926 34.778 31.823 0.048 0.000 1.009 60 V HN -0.044 nan 8.190 nan 0.000 0.426 61 P HA 0.207 nan 4.420 nan 0.000 0.282 61 P C 0.582 178.005 177.300 0.204 0.000 1.262 61 P CA -0.329 62.895 63.100 0.205 0.000 0.773 61 P CB 0.476 32.292 31.700 0.194 0.000 0.879 62 D N 4.203 124.656 120.400 0.088 0.000 2.322 62 D HA -0.225 4.415 4.640 -0.000 0.000 0.210 62 D C 0.594 176.890 176.300 -0.007 0.000 0.983 62 D CA 0.902 54.933 54.000 0.052 0.000 0.902 62 D CB 0.103 40.916 40.800 0.022 0.000 0.905 62 D HN 0.238 nan 8.370 nan 0.000 0.483 63 R N -0.041 120.385 120.500 -0.123 0.000 2.313 63 R HA 0.111 4.451 4.340 -0.000 0.000 0.199 63 R C -0.035 176.080 176.300 -0.309 0.000 0.958 63 R CA -0.162 55.794 56.100 -0.240 0.000 1.047 63 R CB -0.892 29.210 30.300 -0.331 0.000 0.955 63 R HN 0.212 nan 8.270 nan 0.000 0.481 64 F N 1.173 121.122 119.950 -0.003 0.000 2.390 64 F HA 0.268 4.794 4.527 -0.000 0.000 0.361 64 F C 0.254 176.042 175.800 -0.020 0.000 1.124 64 F CA -0.238 57.756 58.000 -0.009 0.000 1.149 64 F CB 1.139 40.150 39.000 0.018 0.000 1.160 64 F HN -0.248 nan 8.300 nan 0.000 0.501 65 S N 1.622 117.385 115.700 0.105 0.000 2.575 65 S HA 0.814 5.283 4.470 -0.000 0.000 0.278 65 S C -0.240 174.356 174.600 -0.007 0.000 1.139 65 S CA -1.022 57.202 58.200 0.040 0.000 0.954 65 S CB 1.864 65.067 63.200 0.005 0.000 1.054 65 S HN 0.821 nan 8.310 nan 0.000 0.483 66 G N 0.596 109.396 108.800 -0.001 0.000 2.591 66 G HA2 0.714 4.674 3.960 -0.000 0.000 0.306 66 G HA3 0.714 4.674 3.960 -0.000 0.000 0.306 66 G C -1.263 173.646 174.900 0.015 0.000 1.334 66 G CA -0.568 44.517 45.100 -0.024 0.000 0.981 66 G HN 0.622 nan 8.290 nan 0.000 0.491 67 S N -0.760 114.953 115.700 0.021 0.000 2.537 67 S HA 0.609 5.079 4.470 -0.000 0.000 0.270 67 S C -0.801 173.833 174.600 0.057 0.000 1.142 67 S CA -0.827 57.392 58.200 0.032 0.000 0.870 67 S CB 1.554 64.760 63.200 0.009 0.000 1.112 67 S HN 0.926 nan 8.310 nan 0.000 0.466 68 K N 0.585 121.019 120.400 0.057 0.000 2.182 68 K HA 0.735 5.055 4.320 -0.000 0.000 0.262 68 K C -0.825 175.799 176.600 0.040 0.000 0.957 68 K CA -0.588 55.739 56.287 0.067 0.000 0.842 68 K CB 1.395 33.940 32.500 0.074 0.000 1.099 68 K HN 0.368 nan 8.250 nan 0.000 0.438 69 S N 1.494 117.219 115.700 0.041 0.000 2.399 69 S HA 0.545 5.015 4.470 -0.000 0.000 0.215 69 S C 0.795 175.412 174.600 0.028 0.000 1.456 69 S CA -0.267 57.949 58.200 0.027 0.000 1.199 69 S CB 0.569 63.782 63.200 0.022 0.000 1.063 69 S HN 1.211 nan 8.310 nan 0.000 0.476 70 G N 3.780 112.595 108.800 0.024 0.000 5.426 70 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.297 70 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.297 70 G C 0.608 175.526 174.900 0.030 0.000 1.422 70 G CA 0.601 45.714 45.100 0.021 0.000 0.938 70 G HN 0.621 nan 8.290 nan 0.000 0.754 71 N N 0.279 119.001 118.700 0.037 0.000 2.067 71 N HA 0.220 4.960 4.740 -0.000 0.000 0.227 71 N C -0.052 175.494 175.510 0.061 0.000 1.348 71 N CA 0.830 53.909 53.050 0.047 0.000 0.879 71 N CB 0.754 39.265 38.487 0.039 0.000 1.109 71 N HN 0.431 nan 8.380 nan 0.000 0.501 72 T N 1.302 115.891 114.554 0.058 0.000 2.743 72 T HA 0.447 4.797 4.350 -0.000 0.000 0.290 72 T C 0.275 175.035 174.700 0.100 0.000 0.908 72 T CA -0.226 61.919 62.100 0.074 0.000 1.092 72 T CB 0.430 69.332 68.868 0.058 0.000 0.882 72 T HN 0.153 nan 8.240 nan 0.000 0.531 73 A N 3.796 126.702 122.820 0.143 0.000 2.354 73 A HA 0.684 5.004 4.320 -0.000 0.000 0.269 73 A C 0.447 178.180 177.584 0.249 0.000 1.109 73 A CA -0.457 51.707 52.037 0.212 0.000 0.800 73 A CB 0.601 19.759 19.000 0.263 0.000 1.045 73 A HN 0.675 nan 8.150 nan 0.000 0.489 74 S N 0.458 116.269 115.700 0.185 0.000 2.595 74 S HA 0.706 5.176 4.470 -0.000 0.000 0.281 74 S C -1.386 173.154 174.600 -0.099 0.000 1.117 74 S CA -0.505 57.729 58.200 0.056 0.000 0.873 74 S CB 1.503 64.709 63.200 0.010 0.000 1.108 74 S HN 0.737 nan 8.310 nan 0.000 0.477 75 L N 3.239 124.251 121.223 -0.351 0.000 2.439 75 L HA 0.553 4.893 4.340 -0.000 0.000 0.270 75 L C -0.654 176.040 176.870 -0.293 0.000 0.972 75 L CA -0.483 54.087 54.840 -0.451 0.000 0.836 75 L CB 1.750 43.186 42.059 -1.039 0.000 1.255 75 L HN 0.856 nan 8.230 nan 0.000 0.404 76 T N 1.334 115.791 114.554 -0.161 0.000 2.817 76 T HA 0.428 4.778 4.350 -0.000 0.000 0.293 76 T C -0.027 174.615 174.700 -0.096 0.000 0.964 76 T CA -0.594 61.434 62.100 -0.121 0.000 1.085 76 T CB 1.663 70.477 68.868 -0.090 0.000 0.921 76 T HN 0.299 nan 8.240 nan 0.000 0.502 77 V N 3.595 123.438 119.914 -0.120 0.000 2.220 77 V HA 0.251 4.371 4.120 -0.000 0.000 0.265 77 V C 0.445 176.402 176.094 -0.228 0.000 1.078 77 V CA -0.666 61.520 62.300 -0.191 0.000 0.872 77 V CB 0.150 31.949 31.823 -0.041 0.000 1.121 77 V HN 1.061 nan 8.190 nan 0.000 0.460 78 S N 2.484 118.037 115.700 -0.245 0.000 2.576 78 S HA 0.462 4.932 4.470 -0.000 0.000 0.276 78 S C 1.422 175.923 174.600 -0.166 0.000 1.339 78 S CA 0.547 58.646 58.200 -0.169 0.000 1.039 78 S CB 1.148 64.266 63.200 -0.137 0.000 0.902 78 S HN 1.327 nan 8.310 nan 0.000 0.516 79 G N 1.636 110.370 108.800 -0.111 0.000 2.196 79 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.268 79 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.268 79 G C 0.208 175.057 174.900 -0.086 0.000 0.975 79 G CA -0.052 44.994 45.100 -0.089 0.000 0.648 79 G HN 0.734 nan 8.290 nan 0.000 0.538 80 L N -1.040 120.124 121.223 -0.099 0.000 4.675 80 L HA -0.214 4.125 4.340 -0.000 0.000 0.582 80 L C 0.434 177.270 176.870 -0.057 0.000 0.971 80 L CA 1.847 56.641 54.840 -0.078 0.000 0.471 80 L CB 0.033 42.063 42.059 -0.049 0.000 0.347 80 L HN 0.703 nan 8.230 nan 0.000 1.167 81 Q N 2.591 122.361 119.800 -0.049 0.000 3.048 81 Q HA 0.411 4.751 4.340 -0.000 0.000 0.337 81 Q C 0.948 176.947 176.000 -0.001 0.000 0.845 81 Q CA 0.346 56.130 55.803 -0.031 0.000 0.942 81 Q CB 1.320 30.032 28.738 -0.044 0.000 1.454 81 Q HN 0.815 nan 8.270 nan 0.000 0.392 82 A N 0.991 123.813 122.820 0.003 0.000 2.098 82 A HA -0.457 3.863 4.320 -0.000 0.000 0.227 82 A C 1.893 179.494 177.584 0.028 0.000 0.558 82 A CA 2.626 54.663 52.037 0.000 0.000 1.098 82 A CB -1.331 17.638 19.000 -0.052 0.000 1.442 82 A HN 0.750 nan 8.150 nan 0.000 0.702 83 E N 0.647 120.865 120.200 0.029 0.000 2.209 83 E HA -0.211 4.139 4.350 -0.000 0.000 0.196 83 E C 0.829 177.527 176.600 0.163 0.000 0.993 83 E CA 1.620 58.044 56.400 0.039 0.000 0.819 83 E CB -0.853 28.861 29.700 0.023 0.000 0.745 83 E HN 0.912 nan 8.360 nan 0.000 0.477 84 D N 1.407 121.928 120.400 0.202 0.000 2.332 84 D HA -0.003 4.637 4.640 -0.000 0.000 0.244 84 D C 0.159 176.646 176.300 0.311 0.000 1.136 84 D CA -0.065 54.131 54.000 0.328 0.000 0.884 84 D CB -0.259 40.808 40.800 0.445 0.000 0.906 84 D HN 0.261 nan 8.370 nan 0.000 0.520 85 E N 0.853 121.197 120.200 0.241 0.000 2.480 85 E HA 0.267 4.617 4.350 -0.000 0.000 0.258 85 E C -0.526 176.229 176.600 0.258 0.000 0.984 85 E CA -0.098 56.437 56.400 0.225 0.000 0.930 85 E CB 0.285 30.085 29.700 0.166 0.000 0.936 85 E HN 0.336 nan 8.360 nan 0.000 0.466 86 A N 4.302 127.262 122.820 0.233 0.000 2.567 86 A HA 0.306 4.626 4.320 -0.000 0.000 0.291 86 A C -1.716 175.984 177.584 0.194 0.000 1.048 86 A CA -0.772 51.291 52.037 0.043 0.000 0.661 86 A CB 1.373 20.110 19.000 -0.439 0.000 1.288 86 A HN 0.662 nan 8.150 nan 0.000 0.424 87 D N 0.275 120.702 120.400 0.044 0.000 2.392 87 D HA 0.611 5.251 4.640 -0.000 0.000 0.228 87 D C -1.050 175.267 176.300 0.028 0.000 1.074 87 D CA 0.239 54.279 54.000 0.066 0.000 0.838 87 D CB 0.226 41.017 40.800 -0.014 0.000 1.067 87 D HN 0.291 nan 8.370 nan 0.000 0.511 88 Y N 2.316 122.545 120.300 -0.119 0.000 2.458 88 Y HA 0.553 5.103 4.550 -0.000 0.000 0.322 88 Y C -0.245 175.566 175.900 -0.149 0.000 1.259 88 Y CA -0.629 57.502 58.100 0.051 0.000 1.302 88 Y CB 0.748 39.366 38.460 0.264 0.000 1.314 88 Y HN 0.329 nan 8.280 nan 0.000 0.509 89 Y N -1.321 119.276 120.300 0.494 0.000 2.677 89 Y HA 0.584 5.133 4.550 -0.000 0.000 0.334 89 Y C -0.532 175.382 175.900 0.023 0.000 1.154 89 Y CA -1.334 56.939 58.100 0.287 0.000 1.070 89 Y CB 1.671 40.335 38.460 0.341 0.000 1.294 89 Y HN 0.754 nan 8.280 nan 0.000 0.475 90 c N 0.084 118.575 118.600 -0.182 0.000 2.994 90 c HA 0.938 5.508 4.570 -0.000 0.000 0.304 90 c C -0.991 172.783 174.090 -0.527 0.000 1.273 90 c CA -0.155 55.657 56.329 -0.862 0.000 1.537 90 c CB 1.249 42.702 42.510 -1.762 0.000 2.001 90 c HN 0.793 nan 8.230 nan 0.000 0.471 91 S N 1.380 116.793 115.700 -0.478 0.000 2.579 91 S HA 0.896 5.366 4.470 -0.000 0.000 0.272 91 S C -1.233 173.274 174.600 -0.155 0.000 1.141 91 S CA -0.336 57.626 58.200 -0.396 0.000 0.843 91 S CB 1.960 64.849 63.200 -0.518 0.000 1.122 91 S HN 1.109 nan 8.310 nan 0.000 0.468 92 S N 0.162 115.814 115.700 -0.081 0.000 2.615 92 S HA 0.613 5.083 4.470 -0.000 0.000 0.269 92 S C -2.127 172.424 174.600 -0.082 0.000 1.161 92 S CA -0.560 57.639 58.200 -0.002 0.000 0.817 92 S CB 0.830 64.053 63.200 0.039 0.000 1.131 92 S HN 0.631 nan 8.310 nan 0.000 0.467 93 Y N 1.943 121.986 120.300 -0.428 0.000 2.320 93 Y HA 0.587 5.137 4.550 -0.000 0.000 0.324 93 Y C 0.768 176.246 175.900 -0.702 0.000 1.190 93 Y CA 0.254 57.845 58.100 -0.848 0.000 1.215 93 Y CB 0.909 38.648 38.460 -1.202 0.000 1.221 93 Y HN 0.751 nan 8.280 nan 0.000 0.486 94 E N 2.327 121.943 120.200 -0.973 0.000 3.834 94 E HA 0.375 4.725 4.350 -0.000 0.000 0.318 94 E C 0.319 176.391 176.600 -0.880 0.000 0.680 94 E CA 0.202 56.233 56.400 -0.614 0.000 1.860 94 E CB 0.544 30.032 29.700 -0.352 0.000 2.061 94 E HN 0.879 nan 8.360 nan 0.000 0.447 95 G N 0.448 108.919 108.800 -0.549 0.000 3.199 95 G HA2 -0.020 3.940 3.960 -0.000 0.000 0.184 95 G HA3 -0.020 3.940 3.960 -0.000 0.000 0.184 95 G C -0.179 174.486 174.900 -0.391 0.000 1.974 95 G CA 0.452 45.323 45.100 -0.382 0.000 0.885 95 G HN 0.382 nan 8.290 nan 0.000 0.575 96 S N 1.469 117.064 115.700 -0.174 0.000 3.806 96 S HA 0.179 4.649 4.470 -0.000 0.000 0.218 96 S C -0.590 174.000 174.600 -0.017 0.000 1.146 96 S CA 0.439 58.600 58.200 -0.064 0.000 1.030 96 S CB -0.699 62.484 63.200 -0.027 0.000 1.617 96 S HN 0.454 nan 8.310 nan 0.000 0.487 97 D N 1.683 122.103 120.400 0.033 0.000 2.904 97 D HA -0.164 4.476 4.640 -0.000 0.000 0.231 97 D C -0.513 175.922 176.300 0.225 0.000 1.185 97 D CA 1.287 55.425 54.000 0.229 0.000 0.783 97 D CB -1.861 39.063 40.800 0.207 0.000 0.961 97 D HN 0.946 nan 8.370 nan 0.000 0.409 98 N N -0.459 118.240 118.700 -0.000 0.000 2.405 98 N HA 0.700 5.440 4.740 -0.000 0.000 0.274 98 N C -1.481 173.971 175.510 -0.096 0.000 1.170 98 N CA -0.832 52.298 53.050 0.133 0.000 0.848 98 N CB 0.877 39.379 38.487 0.025 0.000 1.629 98 N HN -0.080 nan 8.380 nan 0.000 0.481 99 F N 0.060 120.000 119.950 -0.017 0.000 2.556 99 F HA 0.682 5.209 4.527 -0.000 0.000 0.314 99 F C -0.490 175.330 175.800 0.033 0.000 1.106 99 F CA -1.070 56.930 58.000 -0.001 0.000 0.911 99 F CB 2.007 41.030 39.000 0.038 0.000 1.190 99 F HN 0.263 nan 8.300 nan 0.000 0.448 100 V N 3.063 123.057 119.914 0.132 0.000 2.769 100 V HA 0.465 4.585 4.120 -0.000 0.000 0.312 100 V C -0.608 175.505 176.094 0.030 0.000 1.061 100 V CA -0.962 61.429 62.300 0.153 0.000 0.931 100 V CB 2.076 33.951 31.823 0.087 0.000 1.010 100 V HN 0.471 nan 8.190 nan 0.000 0.433 101 F N 1.406 121.356 119.950 0.000 0.000 2.377 101 F HA 0.673 5.200 4.527 -0.000 0.000 0.328 101 F C 1.130 176.930 175.800 -0.000 0.000 1.094 101 F CA -0.094 57.897 58.000 -0.016 0.000 1.093 101 F CB 1.070 40.022 39.000 -0.080 0.000 1.214 101 F HN 0.594 nan 8.300 nan 0.000 0.518 102 G N -0.399 108.470 108.800 0.114 0.000 2.572 102 G HA2 0.360 4.320 3.960 -0.000 0.000 0.261 102 G HA3 0.360 4.320 3.960 -0.000 0.000 0.261 102 G C 0.571 175.626 174.900 0.260 0.000 1.197 102 G CA -0.167 44.990 45.100 0.095 0.000 0.870 102 G HN 0.751 nan 8.290 nan 0.000 0.548 103 T N -2.099 112.566 114.554 0.184 0.000 3.219 103 T HA 0.451 4.801 4.350 -0.000 0.000 0.249 103 T C 1.072 175.873 174.700 0.170 0.000 1.099 103 T CA 0.717 62.938 62.100 0.201 0.000 0.988 103 T CB -0.731 68.209 68.868 0.120 0.000 0.999 103 T HN 2.235 nan 8.240 nan 0.000 0.550 104 G N 0.203 109.064 108.800 0.102 0.000 2.785 104 G HA2 0.027 3.987 3.960 -0.000 0.000 0.686 104 G HA3 0.027 3.987 3.960 -0.000 0.000 0.686 104 G C -0.613 174.246 174.900 -0.069 0.000 1.155 104 G CA -0.614 44.330 45.100 -0.261 0.000 0.760 104 G HN 0.526 nan 8.290 nan 0.000 0.624 105 T N 3.918 118.443 114.554 -0.048 0.000 2.809 105 T HA 0.522 4.872 4.350 -0.000 0.000 0.284 105 T C 0.162 174.868 174.700 0.010 0.000 0.992 105 T CA -0.827 61.285 62.100 0.019 0.000 0.957 105 T CB 1.378 70.279 68.868 0.055 0.000 0.942 105 T HN 0.554 nan 8.240 nan 0.000 0.439 106 K N 2.335 122.742 120.400 0.012 0.000 2.249 106 K HA 0.583 4.903 4.320 -0.000 0.000 0.280 106 K C -0.452 176.174 176.600 0.043 0.000 1.033 106 K CA -0.431 55.883 56.287 0.044 0.000 0.946 106 K CB 1.848 34.375 32.500 0.045 0.000 1.005 106 K HN 0.322 nan 8.250 nan 0.000 0.469 107 V N 1.926 121.893 119.914 0.087 0.000 2.823 107 V HA 0.502 4.622 4.120 -0.000 0.000 0.312 107 V C -0.296 175.863 176.094 0.109 0.000 1.072 107 V CA -0.381 61.956 62.300 0.061 0.000 0.937 107 V CB 2.408 34.231 31.823 0.001 0.000 1.013 107 V HN 1.063 nan 8.190 nan 0.000 0.430 108 T N 1.538 116.140 114.554 0.080 0.000 2.762 108 T HA 0.823 5.173 4.350 -0.000 0.000 0.288 108 T C -1.186 173.560 174.700 0.076 0.000 1.079 108 T CA -0.784 61.375 62.100 0.099 0.000 1.016 108 T CB 1.895 70.825 68.868 0.104 0.000 1.322 108 T HN 0.474 nan 8.240 nan 0.000 0.525 109 V N 1.492 121.451 119.914 0.076 0.000 2.524 109 V HA 0.461 4.581 4.120 -0.000 0.000 0.297 109 V C -1.086 175.039 176.094 0.051 0.000 1.035 109 V CA -0.846 61.482 62.300 0.046 0.000 0.867 109 V CB 1.269 33.109 31.823 0.029 0.000 1.004 109 V HN 0.746 nan 8.190 nan 0.000 0.426 110 L N 3.049 124.299 121.223 0.045 0.000 2.421 110 L HA 0.803 5.143 4.340 -0.000 0.000 0.263 110 L C 1.336 178.227 176.870 0.035 0.000 1.122 110 L CA 1.218 56.091 54.840 0.056 0.000 0.804 110 L CB 0.851 42.939 42.059 0.048 0.000 1.150 110 L HN 0.965 nan 8.230 nan 0.000 0.457 111 G N 0.418 109.247 108.800 0.048 0.000 2.143 111 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.249 111 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.249 111 G C 0.289 175.192 174.900 0.004 0.000 0.981 111 G CA -0.266 44.852 45.100 0.031 0.000 0.665 111 G HN 0.558 nan 8.290 nan 0.000 0.528 112 Q N 0.946 120.731 119.800 -0.025 0.000 2.293 112 Q HA 0.369 4.709 4.340 -0.000 0.000 0.263 112 Q C -2.115 173.849 176.000 -0.060 0.000 1.002 112 Q CA -1.339 54.368 55.803 -0.161 0.000 0.910 112 Q CB 0.852 29.317 28.738 -0.454 0.000 1.185 112 Q HN 0.287 nan 8.270 nan 0.000 0.401 113 P HA -0.000 nan 4.420 nan 0.000 0.271 113 P C -0.927 176.496 177.300 0.205 0.000 1.216 113 P CA -0.429 62.718 63.100 0.079 0.000 0.776 113 P CB 0.481 32.205 31.700 0.039 0.000 0.881 114 K N 1.327 121.903 120.400 0.293 0.000 2.237 114 K HA 0.652 4.972 4.320 -0.000 0.000 0.270 114 K C -0.751 176.013 176.600 0.273 0.000 1.015 114 K CA -0.506 56.015 56.287 0.391 0.000 0.949 114 K CB 0.565 33.230 32.500 0.276 0.000 0.976 114 K HN 0.427 nan 8.250 nan 0.000 0.472 115 A N 2.935 125.942 122.820 0.311 0.000 2.408 115 A HA 0.407 4.727 4.320 -0.000 0.000 0.295 115 A C -1.350 176.258 177.584 0.039 0.000 1.040 115 A CA -1.081 51.055 52.037 0.166 0.000 0.707 115 A CB 0.895 19.981 19.000 0.144 0.000 1.235 115 A HN 0.766 nan 8.150 nan 0.000 0.418 116 N N 3.042 121.732 118.700 -0.017 0.000 2.509 116 N HA 0.550 5.290 4.740 -0.000 0.000 0.287 116 N C -2.599 172.854 175.510 -0.095 0.000 1.121 116 N CA -0.890 52.064 53.050 -0.161 0.000 0.977 116 N CB 1.420 39.893 38.487 -0.023 0.000 1.167 116 N HN 0.500 nan 8.380 nan 0.000 0.476 117 P HA 0.205 nan 4.420 nan 0.000 0.282 117 P C -0.771 176.534 177.300 0.008 0.000 1.259 117 P CA -0.325 62.790 63.100 0.026 0.000 0.826 117 P CB 0.558 32.282 31.700 0.041 0.000 1.064 118 T N -0.007 114.574 114.554 0.045 0.000 2.749 118 T HA 0.302 4.652 4.350 -0.000 0.000 0.295 118 T C 0.327 175.031 174.700 0.006 0.000 0.936 118 T CA -0.538 61.569 62.100 0.013 0.000 1.060 118 T CB 0.146 69.022 68.868 0.013 0.000 0.904 118 T HN 0.149 nan 8.240 nan 0.000 0.500 119 V N 3.781 123.672 119.914 -0.038 0.000 2.318 119 V HA 0.415 4.535 4.120 -0.000 0.000 0.271 119 V C 0.618 176.651 176.094 -0.102 0.000 1.030 119 V CA -0.965 61.295 62.300 -0.066 0.000 0.844 119 V CB 0.119 31.881 31.823 -0.101 0.000 1.015 119 V HN 1.062 nan 8.190 nan 0.000 0.460 120 T N 3.342 117.821 114.554 -0.125 0.000 2.947 120 T HA 0.564 4.914 4.350 -0.000 0.000 0.337 120 T C -0.554 173.856 174.700 -0.483 0.000 1.139 120 T CA -0.564 61.359 62.100 -0.294 0.000 0.992 120 T CB 1.156 69.853 68.868 -0.285 0.000 1.043 120 T HN 0.353 nan 8.240 nan 0.000 0.498 121 L N 3.663 124.672 121.223 -0.357 0.000 2.380 121 L HA 0.628 4.967 4.340 -0.000 0.000 0.273 121 L C -1.381 175.285 176.870 -0.340 0.000 1.138 121 L CA -1.016 53.696 54.840 -0.214 0.000 0.832 121 L CB -0.428 41.593 42.059 -0.064 0.000 1.124 121 L HN 0.591 nan 8.230 nan 0.000 0.454 122 F N 5.916 125.920 119.950 0.089 0.000 2.477 122 F HA 0.542 5.069 4.527 -0.000 0.000 0.335 122 F C -1.975 173.842 175.800 0.029 0.000 1.130 122 F CA -1.869 56.166 58.000 0.058 0.000 0.948 122 F CB 1.368 40.389 39.000 0.034 0.000 1.154 122 F HN 0.456 nan 8.300 nan 0.000 0.439 123 P HA 0.201 nan 4.420 nan 0.000 0.275 123 P C -2.659 174.681 177.300 0.067 0.000 1.228 123 P CA -1.450 61.730 63.100 0.133 0.000 0.786 123 P CB 0.260 32.144 31.700 0.306 0.000 0.927 124 P HA -0.019 nan 4.420 nan 0.000 0.266 124 P C 0.360 177.676 177.300 0.026 0.000 1.193 124 P CA 0.324 63.373 63.100 -0.086 0.000 0.770 124 P CB 0.070 31.658 31.700 -0.187 0.000 0.836 125 S N 0.233 115.932 115.700 -0.001 0.000 2.632 125 S HA 0.173 4.643 4.470 -0.000 0.000 0.267 125 S C 1.572 176.191 174.600 0.032 0.000 1.276 125 S CA 0.156 58.368 58.200 0.021 0.000 0.998 125 S CB 0.602 63.793 63.200 -0.014 0.000 0.953 125 S HN 0.530 nan 8.310 nan 0.000 0.547 126 S N 0.914 116.639 115.700 0.041 0.000 2.359 126 S HA -0.203 4.267 4.470 -0.000 0.000 0.224 126 S C 1.483 176.096 174.600 0.022 0.000 1.035 126 S CA 1.255 59.480 58.200 0.042 0.000 1.018 126 S CB -0.948 62.276 63.200 0.039 0.000 0.876 126 S HN 0.768 nan 8.310 nan 0.000 0.448 127 E N 1.324 121.528 120.200 0.006 0.000 2.118 127 E HA -0.161 4.189 4.350 -0.000 0.000 0.195 127 E C 2.118 178.710 176.600 -0.012 0.000 0.992 127 E CA 1.187 57.584 56.400 -0.006 0.000 0.804 127 E CB -0.424 29.267 29.700 -0.016 0.000 0.741 127 E HN 0.761 nan 8.360 nan 0.000 0.458 128 E N 0.572 120.760 120.200 -0.020 0.000 2.028 128 E HA -0.112 4.238 4.350 -0.000 0.000 0.191 128 E C 2.345 178.937 176.600 -0.012 0.000 0.988 128 E CA 0.497 56.878 56.400 -0.033 0.000 0.799 128 E CB -0.043 29.623 29.700 -0.056 0.000 0.755 128 E HN 0.189 nan 8.360 nan 0.000 0.447 129 L N 0.732 121.962 121.223 0.011 0.000 2.191 129 L HA -0.211 4.129 4.340 -0.000 0.000 0.212 129 L C 2.452 179.341 176.870 0.032 0.000 1.103 129 L CA 1.070 55.934 54.840 0.040 0.000 0.769 129 L CB -0.188 41.918 42.059 0.080 0.000 0.908 129 L HN 0.153 nan 8.230 nan 0.000 0.438 130 Q N -0.830 118.982 119.800 0.020 0.000 2.378 130 Q HA -0.006 4.334 4.340 -0.000 0.000 0.205 130 Q C 1.906 177.910 176.000 0.007 0.000 0.954 130 Q CA 0.917 56.729 55.803 0.015 0.000 0.901 130 Q CB 0.112 28.857 28.738 0.012 0.000 0.981 130 Q HN 0.522 nan 8.270 nan 0.000 0.483 131 A N 0.778 123.599 122.820 0.001 0.000 2.308 131 A HA 0.059 4.378 4.320 -0.000 0.000 0.217 131 A C 0.599 178.182 177.584 -0.003 0.000 1.216 131 A CA 0.201 52.235 52.037 -0.005 0.000 0.864 131 A CB 0.157 19.148 19.000 -0.016 0.000 0.902 131 A HN 0.407 nan 8.150 nan 0.000 0.499 132 N N -0.867 117.836 118.700 0.006 0.000 2.882 132 N HA -0.127 4.613 4.740 -0.000 0.000 0.249 132 N C -0.540 174.972 175.510 0.003 0.000 1.079 132 N CA 1.203 54.260 53.050 0.012 0.000 0.800 132 N CB -1.292 37.202 38.487 0.012 0.000 1.124 132 N HN 0.600 nan 8.380 nan 0.000 0.557 133 K N -0.140 120.253 120.400 -0.012 0.000 2.258 133 K HA 0.839 5.159 4.320 -0.000 0.000 0.236 133 K C -0.467 176.105 176.600 -0.048 0.000 1.008 133 K CA -0.337 55.929 56.287 -0.035 0.000 0.869 133 K CB 1.810 34.278 32.500 -0.053 0.000 1.171 133 K HN 0.186 nan 8.250 nan 0.000 0.447 134 A N 1.326 124.091 122.820 -0.092 0.000 2.872 134 A HA 0.296 4.616 4.320 -0.000 0.000 0.305 134 A C -0.881 176.541 177.584 -0.270 0.000 1.171 134 A CA -0.557 51.376 52.037 -0.174 0.000 0.782 134 A CB 0.635 19.555 19.000 -0.133 0.000 1.329 134 A HN 0.468 nan 8.150 nan 0.000 0.432 135 T N 2.189 116.593 114.554 -0.250 0.000 2.795 135 T HA 0.597 4.947 4.350 -0.000 0.000 0.282 135 T C -0.494 174.033 174.700 -0.289 0.000 0.980 135 T CA 0.038 61.987 62.100 -0.251 0.000 1.012 135 T CB 0.583 69.319 68.868 -0.219 0.000 0.936 135 T HN 0.373 nan 8.240 nan 0.000 0.457 136 L N 4.244 125.279 121.223 -0.314 0.000 2.322 136 L HA 0.687 5.027 4.340 -0.000 0.000 0.281 136 L C -0.243 176.624 176.870 -0.005 0.000 1.014 136 L CA -0.689 54.014 54.840 -0.229 0.000 0.815 136 L CB 1.839 43.653 42.059 -0.409 0.000 1.247 136 L HN 0.486 nan 8.230 nan 0.000 0.421 137 V N -0.340 119.686 119.914 0.188 0.000 2.769 137 V HA 0.617 4.737 4.120 -0.000 0.000 0.312 137 V C -0.792 175.571 176.094 0.447 0.000 1.061 137 V CA -0.733 61.767 62.300 0.334 0.000 0.931 137 V CB 1.700 33.655 31.823 0.219 0.000 1.010 137 V HN 0.823 nan 8.190 nan 0.000 0.433 138 c N 5.854 124.715 118.600 0.435 0.000 2.264 138 c HA 0.662 5.231 4.570 -0.000 0.000 0.322 138 c C -0.083 174.140 174.090 0.221 0.000 1.210 138 c CA -0.569 55.906 56.329 0.243 0.000 1.539 138 c CB -0.135 42.408 42.510 0.054 0.000 2.167 138 c HN 0.993 nan 8.230 nan 0.000 0.463 139 L N 7.468 128.821 121.223 0.216 0.000 2.313 139 L HA 0.541 4.881 4.340 -0.000 0.000 0.282 139 L C -0.376 176.576 176.870 0.136 0.000 1.092 139 L CA 0.552 55.521 54.840 0.215 0.000 0.831 139 L CB 0.314 42.552 42.059 0.298 0.000 1.159 139 L HN 0.597 nan 8.230 nan 0.000 0.442 140 I N 4.675 125.353 120.570 0.180 0.000 2.388 140 I HA 0.367 4.537 4.170 -0.000 0.000 0.281 140 I C 0.025 176.373 176.117 0.385 0.000 1.046 140 I CA -0.081 61.344 61.300 0.209 0.000 1.187 140 I CB 1.063 39.150 38.000 0.145 0.000 1.351 140 I HN 0.526 nan 8.210 nan 0.000 0.472 141 S N 3.805 119.676 115.700 0.284 0.000 2.536 141 S HA 0.378 4.847 4.470 -0.000 0.000 0.298 141 S C -0.383 174.332 174.600 0.192 0.000 1.083 141 S CA -0.373 57.952 58.200 0.208 0.000 0.995 141 S CB 0.949 64.217 63.200 0.114 0.000 1.058 141 S HN 0.734 nan 8.310 nan 0.000 0.488 142 D N 1.742 122.162 120.400 0.032 0.000 2.705 142 D HA -0.167 4.473 4.640 -0.000 0.000 0.240 142 D C -0.814 175.530 176.300 0.074 0.000 1.137 142 D CA 1.097 55.091 54.000 -0.010 0.000 0.677 142 D CB -1.511 39.294 40.800 0.009 0.000 1.049 142 D HN 0.414 nan 8.370 nan 0.000 0.427 143 F N -0.805 119.178 119.950 0.055 0.000 2.495 143 F HA 0.684 5.211 4.527 -0.000 0.000 0.327 143 F C -0.657 175.338 175.800 0.324 0.000 1.103 143 F CA -1.419 56.564 58.000 -0.028 0.000 0.949 143 F CB 1.264 40.067 39.000 -0.329 0.000 1.142 143 F HN -0.091 nan 8.300 nan 0.000 0.457 144 Y N 5.401 125.914 120.300 0.355 0.000 2.425 144 Y HA 0.609 5.159 4.550 -0.000 0.000 0.344 144 Y C -2.632 173.568 175.900 0.499 0.000 0.969 144 Y CA -2.814 55.547 58.100 0.436 0.000 1.052 144 Y CB 2.400 41.002 38.460 0.237 0.000 1.215 144 Y HN 0.485 nan 8.280 nan 0.000 0.451 145 P HA 0.136 nan 4.420 nan 0.000 0.306 145 P C 0.089 177.373 177.300 -0.026 0.000 1.301 145 P CA 0.087 62.806 63.100 -0.635 0.000 0.744 145 P CB 0.695 31.977 31.700 -0.696 0.000 1.400 146 G N -1.502 107.015 108.800 -0.472 0.000 3.591 146 G HA2 0.372 4.332 3.960 -0.000 0.000 0.282 146 G HA3 0.372 4.332 3.960 -0.000 0.000 0.282 146 G C 0.261 175.136 174.900 -0.041 0.000 1.238 146 G CA -0.085 44.822 45.100 -0.321 0.000 0.993 146 G HN 0.641 nan 8.290 nan 0.000 0.542 147 A N 0.741 123.500 122.820 -0.101 0.000 2.366 147 A HA 0.670 4.990 4.320 -0.000 0.000 0.322 147 A C -0.141 177.321 177.584 -0.204 0.000 1.397 147 A CA -0.430 51.505 52.037 -0.169 0.000 0.984 147 A CB 0.344 19.207 19.000 -0.229 0.000 1.149 147 A HN 0.885 nan 8.150 nan 0.000 0.540 148 V N 0.103 119.936 119.914 -0.136 0.000 3.078 148 V HA 0.943 5.063 4.120 -0.000 0.000 0.311 148 V C -0.301 175.707 176.094 -0.143 0.000 1.138 148 V CA -0.646 61.531 62.300 -0.206 0.000 1.007 148 V CB 1.580 33.090 31.823 -0.522 0.000 1.045 148 V HN 0.703 nan 8.190 nan 0.000 0.432 149 T N 0.534 115.005 114.554 -0.140 0.000 2.906 149 T HA 0.827 5.177 4.350 -0.000 0.000 0.295 149 T C -0.888 173.743 174.700 -0.114 0.000 1.075 149 T CA -0.769 61.272 62.100 -0.098 0.000 1.005 149 T CB 2.023 70.846 68.868 -0.075 0.000 1.136 149 T HN 0.865 nan 8.240 nan 0.000 0.498 150 V N 0.844 120.709 119.914 -0.082 0.000 2.623 150 V HA 0.826 4.946 4.120 -0.000 0.000 0.304 150 V C -0.387 175.661 176.094 -0.076 0.000 1.054 150 V CA -0.820 61.413 62.300 -0.112 0.000 0.882 150 V CB 1.393 33.172 31.823 -0.073 0.000 1.002 150 V HN 1.266 nan 8.190 nan 0.000 0.424 151 A N 3.786 126.513 122.820 -0.154 0.000 2.401 151 A HA 0.931 5.251 4.320 -0.000 0.000 0.310 151 A C -1.797 175.670 177.584 -0.194 0.000 1.075 151 A CA -0.562 51.434 52.037 -0.067 0.000 0.746 151 A CB 1.265 20.241 19.000 -0.040 0.000 1.277 151 A HN 0.765 nan 8.150 nan 0.000 0.425 152 W N 1.306 122.612 121.300 0.010 0.000 2.606 152 W HA 0.582 5.242 4.660 -0.000 0.000 0.332 152 W C -0.179 176.373 176.519 0.055 0.000 1.052 152 W CA -0.341 57.027 57.345 0.039 0.000 1.223 152 W CB 1.877 31.360 29.460 0.037 0.000 1.383 152 W HN 0.394 nan 8.180 nan 0.000 0.524 153 K N 2.218 122.805 120.400 0.313 0.000 2.323 153 K HA 0.552 4.872 4.320 -0.000 0.000 0.259 153 K C 0.286 177.030 176.600 0.239 0.000 0.947 153 K CA -0.569 55.839 56.287 0.201 0.000 0.819 153 K CB 1.817 34.374 32.500 0.095 0.000 1.109 153 K HN 0.595 nan 8.250 nan 0.000 0.429 154 A N 1.763 124.628 122.820 0.075 0.000 2.021 154 A HA -0.040 4.280 4.320 -0.000 0.000 0.216 154 A C 0.520 177.876 177.584 -0.379 0.000 1.163 154 A CA 1.459 53.246 52.037 -0.418 0.000 0.676 154 A CB 0.113 18.913 19.000 -0.333 0.000 0.818 154 A HN 0.777 nan 8.150 nan 0.000 0.453 155 D N -4.648 115.705 120.400 -0.078 0.000 2.168 155 D HA 0.114 4.754 4.640 -0.000 0.000 0.075 155 D C 1.370 177.680 176.300 0.017 0.000 1.480 155 D CA 1.015 55.010 54.000 -0.009 0.000 1.128 155 D CB -0.632 40.190 40.800 0.035 0.000 2.785 155 D HN 0.251 nan 8.370 nan 0.000 0.205 156 G N -0.004 108.813 108.800 0.027 0.000 2.571 156 G HA2 0.140 4.099 3.960 -0.000 0.000 0.204 156 G HA3 0.140 4.099 3.960 -0.000 0.000 0.204 156 G C -0.204 174.717 174.900 0.034 0.000 1.315 156 G CA 0.181 45.296 45.100 0.026 0.000 0.593 156 G HN 0.159 nan 8.290 nan 0.000 1.002 157 S N 3.906 119.630 115.700 0.040 0.000 2.423 157 S HA 0.437 4.907 4.470 -0.000 0.000 0.302 157 S C -2.243 172.393 174.600 0.060 0.000 1.143 157 S CA -0.639 57.589 58.200 0.047 0.000 1.080 157 S CB 1.174 64.403 63.200 0.048 0.000 1.081 157 S HN 0.363 nan 8.310 nan 0.000 0.522 158 P HA 0.289 nan 4.420 nan 0.000 0.282 158 P C -0.628 176.733 177.300 0.102 0.000 1.259 158 P CA -0.719 62.434 63.100 0.087 0.000 0.826 158 P CB 0.747 32.495 31.700 0.080 0.000 1.064 159 V N 2.308 122.314 119.914 0.153 0.000 2.425 159 V HA -0.009 4.111 4.120 -0.000 0.000 0.276 159 V C 1.359 177.510 176.094 0.095 0.000 1.017 159 V CA 0.334 62.711 62.300 0.129 0.000 1.062 159 V CB -0.606 31.306 31.823 0.149 0.000 0.997 159 V HN 0.525 nan 8.190 nan 0.000 0.476 160 K N 3.480 123.913 120.400 0.055 0.000 2.211 160 K HA 0.395 4.714 4.320 -0.000 0.000 0.201 160 K C 0.842 177.445 176.600 0.005 0.000 1.052 160 K CA 1.016 57.325 56.287 0.035 0.000 0.973 160 K CB 0.116 32.632 32.500 0.027 0.000 0.766 160 K HN 0.804 nan 8.250 nan 0.000 0.466 161 A N -0.851 121.959 122.820 -0.016 0.000 2.346 161 A HA 0.667 4.987 4.320 -0.000 0.000 0.313 161 A C 0.975 178.490 177.584 -0.115 0.000 1.140 161 A CA -0.211 51.794 52.037 -0.053 0.000 0.826 161 A CB 0.779 19.759 19.000 -0.034 0.000 1.332 161 A HN 0.318 nan 8.150 nan 0.000 0.457 162 G N -1.216 107.497 108.800 -0.144 0.000 2.284 162 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.247 162 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.247 162 G C 0.423 175.118 174.900 -0.341 0.000 1.012 162 G CA 0.250 45.220 45.100 -0.217 0.000 0.618 162 G HN 1.534 nan 8.290 nan 0.000 0.521 163 V N 1.612 121.336 119.914 -0.317 0.000 2.655 163 V HA 0.456 4.576 4.120 -0.000 0.000 0.300 163 V C 0.177 176.081 176.094 -0.317 0.000 1.044 163 V CA 0.405 62.498 62.300 -0.345 0.000 1.095 163 V CB 1.472 33.225 31.823 -0.116 0.000 0.952 163 V HN 0.355 nan 8.190 nan 0.000 0.485 164 E N 2.759 122.722 120.200 -0.396 0.000 2.409 164 E HA 0.315 4.665 4.350 -0.000 0.000 0.259 164 E C -0.614 175.915 176.600 -0.118 0.000 0.932 164 E CA -0.348 55.845 56.400 -0.344 0.000 0.809 164 E CB 1.937 31.223 29.700 -0.690 0.000 1.341 164 E HN 0.727 nan 8.360 nan 0.000 0.405 165 T N 1.145 115.696 114.554 -0.005 0.000 2.902 165 T HA 0.471 4.821 4.350 -0.000 0.000 0.280 165 T C 0.369 175.111 174.700 0.069 0.000 0.992 165 T CA -0.328 61.816 62.100 0.073 0.000 1.015 165 T CB 1.418 70.329 68.868 0.071 0.000 1.044 165 T HN 0.113 nan 8.240 nan 0.000 0.520 166 T N 1.704 116.320 114.554 0.104 0.000 2.912 166 T HA 0.410 4.760 4.350 -0.000 0.000 0.288 166 T C -0.245 174.520 174.700 0.110 0.000 1.030 166 T CA -0.868 61.296 62.100 0.107 0.000 1.020 166 T CB 1.105 70.053 68.868 0.133 0.000 1.056 166 T HN 0.365 nan 8.240 nan 0.000 0.480 167 K N 3.047 123.504 120.400 0.094 0.000 2.339 167 K HA 0.326 4.646 4.320 -0.000 0.000 0.286 167 K C -2.462 174.215 176.600 0.129 0.000 1.050 167 K CA -1.387 54.955 56.287 0.092 0.000 0.956 167 K CB 0.294 32.832 32.500 0.064 0.000 0.990 167 K HN 0.224 nan 8.250 nan 0.000 0.475 168 P HA -0.010 nan 4.420 nan 0.000 0.262 168 P C -0.695 176.739 177.300 0.223 0.000 1.199 168 P CA 0.374 63.617 63.100 0.239 0.000 0.763 168 P CB 0.867 32.732 31.700 0.275 0.000 0.790 169 S N 2.745 118.564 115.700 0.198 0.000 2.623 169 S HA 0.392 4.861 4.470 -0.000 0.000 0.278 169 S C 0.018 174.713 174.600 0.158 0.000 1.148 169 S CA -0.720 57.583 58.200 0.172 0.000 1.028 169 S CB 0.472 63.736 63.200 0.106 0.000 1.145 169 S HN 0.267 nan 8.310 nan 0.000 0.523 170 K N 2.059 122.494 120.400 0.058 0.000 2.211 170 K HA 0.377 4.697 4.320 -0.000 0.000 0.275 170 K C -0.258 176.261 176.600 -0.134 0.000 1.024 170 K CA -0.281 55.963 56.287 -0.072 0.000 0.887 170 K CB 1.102 33.589 32.500 -0.022 0.000 1.084 170 K HN 0.521 nan 8.250 nan 0.000 0.463 171 Q N 0.521 120.176 119.800 -0.242 0.000 2.199 171 Q HA 0.212 4.552 4.340 -0.000 0.000 0.232 171 Q C -0.542 175.345 176.000 -0.189 0.000 0.969 171 Q CA -0.350 55.340 55.803 -0.188 0.000 0.925 171 Q CB 1.040 29.659 28.738 -0.199 0.000 1.198 171 Q HN 0.512 nan 8.270 nan 0.000 0.494 172 S N 3.363 118.972 115.700 -0.151 0.000 4.120 172 S HA 0.215 4.685 4.470 -0.000 0.000 0.215 172 S C -1.348 173.164 174.600 -0.146 0.000 1.347 172 S CA -0.058 58.048 58.200 -0.156 0.000 0.889 172 S CB -1.492 61.636 63.200 -0.118 0.000 1.585 172 S HN 0.654 nan 8.310 nan 0.000 0.447 173 N N -0.684 117.910 118.700 -0.178 0.000 7.043 173 N HA -0.101 4.639 4.740 -0.000 0.000 0.102 173 N C -1.389 173.968 175.510 -0.254 0.000 0.926 173 N CA -0.614 52.330 53.050 -0.177 0.000 1.176 173 N CB -0.430 37.970 38.487 -0.144 0.000 1.354 173 N HN 0.085 nan 8.380 nan 0.000 1.075 174 N N 0.262 118.803 118.700 -0.266 0.000 3.254 174 N HA 0.214 4.954 4.740 -0.000 0.000 0.308 174 N C -1.290 173.984 175.510 -0.395 0.000 1.281 174 N CA 0.079 52.914 53.050 -0.357 0.000 1.212 174 N CB 0.143 38.498 38.487 -0.219 0.000 1.478 174 N HN 0.385 nan 8.380 nan 0.000 0.548 175 K N 0.742 120.867 120.400 -0.458 0.000 2.395 175 K HA 0.371 4.691 4.320 -0.000 0.000 0.247 175 K C -1.249 174.974 176.600 -0.628 0.000 0.973 175 K CA -0.749 55.337 56.287 -0.335 0.000 0.828 175 K CB 1.545 33.953 32.500 -0.153 0.000 1.272 175 K HN 0.051 nan 8.250 nan 0.000 0.439 176 Y N -0.297 119.689 120.300 -0.523 0.000 2.528 176 Y HA 0.588 5.138 4.550 -0.000 0.000 0.335 176 Y C -0.207 175.240 175.900 -0.755 0.000 1.093 176 Y CA -1.110 56.590 58.100 -0.668 0.000 1.134 176 Y CB 2.108 40.154 38.460 -0.691 0.000 1.253 176 Y HN 0.584 nan 8.280 nan 0.000 0.478 177 A N 1.470 124.204 122.820 -0.142 0.000 2.586 177 A HA 0.814 5.134 4.320 -0.000 0.000 0.320 177 A C -0.685 177.007 177.584 0.179 0.000 1.281 177 A CA -0.392 51.663 52.037 0.029 0.000 0.775 177 A CB -0.321 18.689 19.000 0.016 0.000 1.122 177 A HN 0.792 nan 8.150 nan 0.000 0.470 178 A N 1.505 124.539 122.820 0.356 0.000 2.269 178 A HA 0.961 5.281 4.320 -0.000 0.000 0.327 178 A C 0.346 178.081 177.584 0.251 0.000 1.112 178 A CA 0.067 52.298 52.037 0.323 0.000 0.865 178 A CB 1.020 20.261 19.000 0.401 0.000 1.227 178 A HN 2.045 nan 8.150 nan 0.000 0.498 179 S N -0.656 115.171 115.700 0.212 0.000 2.556 179 S HA 0.741 5.211 4.470 -0.000 0.000 0.271 179 S C -0.922 173.814 174.600 0.226 0.000 1.135 179 S CA -0.101 58.228 58.200 0.215 0.000 0.858 179 S CB 1.586 64.910 63.200 0.207 0.000 1.114 179 S HN 1.574 nan 8.310 nan 0.000 0.468 180 S N 1.433 117.306 115.700 0.288 0.000 2.619 180 S HA 0.682 5.152 4.470 -0.000 0.000 0.280 180 S C -1.552 173.330 174.600 0.471 0.000 1.150 180 S CA -0.694 57.716 58.200 0.349 0.000 0.978 180 S CB 0.575 64.002 63.200 0.378 0.000 1.041 180 S HN 1.084 nan 8.310 nan 0.000 0.485 181 Y N 2.993 123.377 120.300 0.140 0.000 2.524 181 Y HA 0.847 5.397 4.550 -0.000 0.000 0.344 181 Y C -1.498 174.173 175.900 -0.382 0.000 1.012 181 Y CA -1.291 56.766 58.100 -0.071 0.000 1.068 181 Y CB 1.024 39.440 38.460 -0.073 0.000 1.249 181 Y HN 0.532 nan 8.280 nan 0.000 0.468 182 L N 3.345 124.310 121.223 -0.430 0.000 2.346 182 L HA 0.582 4.921 4.340 -0.000 0.000 0.276 182 L C -0.702 176.024 176.870 -0.241 0.000 1.006 182 L CA -0.913 53.551 54.840 -0.626 0.000 0.817 182 L CB 2.245 43.619 42.059 -1.142 0.000 1.272 182 L HN 0.974 nan 8.230 nan 0.000 0.421 183 S N 4.689 120.275 115.700 -0.190 0.000 2.433 183 S HA 0.729 5.199 4.470 -0.000 0.000 0.310 183 S C -0.764 173.727 174.600 -0.181 0.000 1.097 183 S CA -0.754 57.382 58.200 -0.106 0.000 1.103 183 S CB 1.105 64.307 63.200 0.004 0.000 0.992 183 S HN 0.471 nan 8.310 nan 0.000 0.469 184 L N 2.484 123.587 121.223 -0.200 0.000 2.323 184 L HA 0.640 4.979 4.340 -0.000 0.000 0.265 184 L C 0.390 177.221 176.870 -0.064 0.000 1.012 184 L CA -1.005 53.745 54.840 -0.150 0.000 0.820 184 L CB 2.479 44.394 42.059 -0.240 0.000 1.334 184 L HN 0.818 nan 8.230 nan 0.000 0.427 185 T N -2.557 112.000 114.554 0.004 0.000 2.909 185 T HA 0.273 4.623 4.350 -0.000 0.000 0.289 185 T C -2.196 172.574 174.700 0.116 0.000 1.005 185 T CA -1.764 60.363 62.100 0.046 0.000 1.084 185 T CB 1.539 70.440 68.868 0.055 0.000 0.975 185 T HN 0.293 nan 8.240 nan 0.000 0.509 186 P HA -0.096 nan 4.420 nan 0.000 0.217 186 P C 0.851 178.281 177.300 0.217 0.000 1.150 186 P CA 0.837 64.070 63.100 0.221 0.000 0.832 186 P CB -0.031 31.766 31.700 0.162 0.000 0.787 187 E N 0.299 120.585 120.200 0.142 0.000 3.057 187 E HA -0.121 4.229 4.350 -0.000 0.000 0.314 187 E C 0.690 177.379 176.600 0.148 0.000 1.433 187 E CA 0.468 56.938 56.400 0.117 0.000 1.546 187 E CB -0.489 29.258 29.700 0.078 0.000 1.224 187 E HN 0.397 nan 8.360 nan 0.000 0.483 188 Q N -0.734 119.200 119.800 0.224 0.000 1.756 188 Q HA -0.052 4.288 4.340 -0.000 0.000 0.136 188 Q C 0.580 176.895 176.000 0.526 0.000 0.680 188 Q CA -0.010 55.981 55.803 0.315 0.000 0.591 188 Q CB -0.824 28.054 28.738 0.234 0.000 1.010 188 Q HN 0.516 nan 8.270 nan 0.000 0.346 189 W N 2.175 123.599 121.300 0.207 0.000 2.501 189 W HA 0.007 4.667 4.660 -0.000 0.000 0.309 189 W C 1.182 177.855 176.519 0.256 0.000 1.165 189 W CA 0.914 58.408 57.345 0.250 0.000 1.381 189 W CB 0.176 29.708 29.460 0.120 0.000 1.142 189 W HN -0.099 nan 8.180 nan 0.000 0.509 190 K N 0.802 121.247 120.400 0.076 0.000 2.147 190 K HA -0.144 4.176 4.320 -0.000 0.000 0.205 190 K C 1.759 178.325 176.600 -0.057 0.000 1.049 190 K CA 1.586 57.787 56.287 -0.143 0.000 0.936 190 K CB -1.121 31.338 32.500 -0.068 0.000 0.722 190 K HN 0.172 nan 8.250 nan 0.000 0.446 191 S N 1.264 116.994 115.700 0.050 0.000 2.942 191 S HA 0.007 4.477 4.470 -0.000 0.000 0.244 191 S C 0.254 174.766 174.600 -0.147 0.000 1.011 191 S CA -0.320 57.871 58.200 -0.016 0.000 1.102 191 S CB -0.462 62.755 63.200 0.028 0.000 0.812 191 S HN 0.171 nan 8.310 nan 0.000 0.486 192 H N -0.040 119.029 119.070 -0.001 0.000 2.906 192 H HA 0.484 5.040 4.556 -0.000 0.000 0.337 192 H C 0.662 175.917 175.328 -0.121 0.000 1.257 192 H CA -0.906 55.108 56.048 -0.056 0.000 1.192 192 H CB 1.711 31.443 29.762 -0.050 0.000 1.912 192 H HN 0.122 nan 8.280 nan 0.000 0.573 193 R N 0.114 120.612 120.500 -0.003 0.000 2.119 193 R HA 0.210 4.550 4.340 -0.000 0.000 0.202 193 R C -0.529 175.762 176.300 -0.015 0.000 1.114 193 R CA 0.496 56.572 56.100 -0.039 0.000 1.089 193 R CB 0.540 30.821 30.300 -0.032 0.000 1.000 193 R HN 0.455 nan 8.270 nan 0.000 0.487 194 S N -0.887 114.825 115.700 0.020 0.000 2.560 194 S HA 0.403 4.873 4.470 -0.000 0.000 0.283 194 S C -1.961 172.680 174.600 0.067 0.000 1.141 194 S CA -0.571 57.688 58.200 0.098 0.000 0.902 194 S CB 1.204 64.450 63.200 0.076 0.000 1.104 194 S HN 0.192 nan 8.310 nan 0.000 0.454 195 Y N 1.663 122.150 120.300 0.312 0.000 2.457 195 Y HA 0.711 5.261 4.550 -0.000 0.000 0.333 195 Y C 0.730 176.776 175.900 0.242 0.000 1.119 195 Y CA -0.237 58.044 58.100 0.301 0.000 1.143 195 Y CB 1.915 40.602 38.460 0.378 0.000 1.230 195 Y HN 0.712 nan 8.280 nan 0.000 0.469 196 S N -0.022 115.904 115.700 0.376 0.000 2.595 196 S HA 0.562 5.032 4.470 -0.000 0.000 0.281 196 S C -1.330 173.152 174.600 -0.196 0.000 1.117 196 S CA -1.043 57.223 58.200 0.109 0.000 0.873 196 S CB 1.250 64.462 63.200 0.020 0.000 1.108 196 S HN 0.870 nan 8.310 nan 0.000 0.477 197 c N 2.022 120.278 118.600 -0.574 0.000 2.281 197 c HA 0.671 5.241 4.570 -0.000 0.000 0.323 197 c C -0.226 173.557 174.090 -0.511 0.000 1.270 197 c CA -0.181 55.497 56.329 -1.085 0.000 1.559 197 c CB -0.133 41.550 42.510 -1.380 0.000 2.239 197 c HN 1.000 nan 8.230 nan 0.000 0.488 198 Q N 4.141 123.693 119.800 -0.414 0.000 2.278 198 Q HA 0.618 4.957 4.340 -0.000 0.000 0.257 198 Q C -1.278 174.582 176.000 -0.234 0.000 0.928 198 Q CA -0.367 55.291 55.803 -0.242 0.000 0.932 198 Q CB 1.545 30.190 28.738 -0.154 0.000 1.221 198 Q HN 0.795 nan 8.270 nan 0.000 0.434 199 V N 4.330 124.129 119.914 -0.191 0.000 2.357 199 V HA 0.319 4.439 4.120 -0.000 0.000 0.284 199 V C -0.473 175.543 176.094 -0.131 0.000 1.018 199 V CA -0.390 61.803 62.300 -0.179 0.000 0.841 199 V CB 1.792 33.498 31.823 -0.195 0.000 0.991 199 V HN 0.845 nan 8.190 nan 0.000 0.437 200 T N 4.329 118.812 114.554 -0.118 0.000 2.767 200 T HA 0.434 4.784 4.350 -0.000 0.000 0.284 200 T C -0.580 174.085 174.700 -0.059 0.000 0.973 200 T CA -0.197 61.856 62.100 -0.077 0.000 0.996 200 T CB 0.487 69.311 68.868 -0.073 0.000 0.927 200 T HN 0.773 nan 8.240 nan 0.000 0.456 201 H N 2.240 121.227 119.070 -0.137 0.000 2.974 201 H HA 0.293 4.849 4.556 -0.000 0.000 0.285 201 H C 0.602 175.887 175.328 -0.072 0.000 1.227 201 H CA -0.278 55.689 56.048 -0.135 0.000 1.569 201 H CB -0.011 29.653 29.762 -0.163 0.000 1.648 201 H HN 0.906 nan 8.280 nan 0.000 0.521 202 E N 1.459 121.535 120.200 -0.206 0.000 3.317 202 E HA -0.357 3.993 4.350 -0.000 0.000 0.436 202 E C 1.642 178.209 176.600 -0.054 0.000 1.571 202 E CA 1.608 57.916 56.400 -0.153 0.000 1.219 202 E CB -1.372 28.211 29.700 -0.195 0.000 1.424 202 E HN 0.665 nan 8.360 nan 0.000 0.457 203 G N 0.586 109.380 108.800 -0.010 0.000 2.446 203 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.217 203 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.217 203 G C 0.688 175.592 174.900 0.007 0.000 1.168 203 G CA 1.479 46.582 45.100 0.005 0.000 0.771 203 G HN 0.395 nan 8.290 nan 0.000 0.551 204 S N -0.667 115.049 115.700 0.026 0.000 2.690 204 S HA 0.637 5.107 4.470 -0.000 0.000 0.291 204 S C -0.610 173.986 174.600 -0.006 0.000 1.138 204 S CA -0.699 57.509 58.200 0.012 0.000 1.013 204 S CB 1.933 65.147 63.200 0.022 0.000 1.053 204 S HN 0.233 nan 8.310 nan 0.000 0.539 205 T N 0.457 114.998 114.554 -0.022 0.000 2.824 205 T HA 0.646 4.996 4.350 -0.000 0.000 0.282 205 T C -0.884 173.787 174.700 -0.047 0.000 0.993 205 T CA -0.726 61.349 62.100 -0.042 0.000 0.967 205 T CB 1.209 70.051 68.868 -0.044 0.000 0.960 205 T HN 0.517 nan 8.240 nan 0.000 0.441 206 V N 2.039 121.912 119.914 -0.068 0.000 2.488 206 V HA 0.504 4.624 4.120 -0.000 0.000 0.293 206 V C -0.312 175.724 176.094 -0.096 0.000 1.027 206 V CA -0.838 61.419 62.300 -0.071 0.000 0.862 206 V CB 1.462 33.243 31.823 -0.069 0.000 1.008 206 V HN 0.980 nan 8.190 nan 0.000 0.428 207 E N 3.203 123.353 120.200 -0.083 0.000 2.202 207 E HA 0.740 5.090 4.350 -0.000 0.000 0.272 207 E C -0.990 175.559 176.600 -0.086 0.000 0.951 207 E CA -0.864 55.478 56.400 -0.097 0.000 0.813 207 E CB 1.728 31.384 29.700 -0.073 0.000 1.151 207 E HN 0.537 nan 8.360 nan 0.000 0.398 208 K N 1.447 121.784 120.400 -0.106 0.000 2.427 208 K HA 0.454 4.774 4.320 -0.000 0.000 0.252 208 K C -1.339 175.241 176.600 -0.034 0.000 0.931 208 K CA -0.514 55.730 56.287 -0.072 0.000 0.793 208 K CB 2.148 34.592 32.500 -0.094 0.000 1.211 208 K HN 0.589 nan 8.250 nan 0.000 0.426 209 T N -0.651 113.916 114.554 0.022 0.000 2.927 209 T HA 0.856 5.206 4.350 -0.000 0.000 0.286 209 T C -0.669 174.121 174.700 0.150 0.000 1.040 209 T CA -0.983 61.172 62.100 0.093 0.000 1.010 209 T CB 1.350 70.260 68.868 0.069 0.000 1.177 209 T HN 0.381 nan 8.240 nan 0.000 0.546 210 V N -2.715 117.345 119.914 0.244 0.000 2.903 210 V HA 0.825 4.945 4.120 -0.000 0.000 0.289 210 V C -0.844 175.485 176.094 0.391 0.000 1.355 210 V CA -1.426 61.071 62.300 0.328 0.000 0.953 210 V CB 0.860 32.937 31.823 0.423 0.000 1.102 210 V HN 1.414 nan 8.190 nan 0.000 0.435 211 A N 5.000 127.960 122.820 0.233 0.000 2.324 211 A HA 0.976 5.296 4.320 -0.000 0.000 0.330 211 A C -1.262 176.192 177.584 -0.217 0.000 1.165 211 A CA -1.911 50.135 52.037 0.014 0.000 0.813 211 A CB 1.497 20.491 19.000 -0.010 0.000 1.197 211 A HN 0.744 nan 8.150 nan 0.000 0.484 212 P HA -0.114 nan 4.420 nan 0.000 0.224 212 P C 0.638 177.686 177.300 -0.419 0.000 1.142 212 P CA 1.522 63.938 63.100 -1.138 0.000 0.778 212 P CB -0.359 30.711 31.700 -1.049 0.000 0.764 213 T N -1.178 113.248 114.554 -0.212 0.000 3.477 213 T HA 0.287 4.637 4.350 -0.000 0.000 0.347 213 T C 0.332 175.037 174.700 0.008 0.000 1.567 213 T CA -0.704 61.351 62.100 -0.074 0.000 1.169 213 T CB 0.095 68.925 68.868 -0.064 0.000 1.196 213 T HN 0.144 nan 8.240 nan 0.000 0.768 214 E N 0.841 121.084 120.200 0.072 0.000 2.601 214 E HA 0.328 4.678 4.350 -0.000 0.000 0.250 214 E C 0.573 177.236 176.600 0.105 0.000 1.099 214 E CA -0.866 55.613 56.400 0.132 0.000 0.968 214 E CB 0.811 30.653 29.700 0.237 0.000 1.290 214 E HN 0.298 nan 8.360 nan 0.000 0.505 215 C N -0.349 119.015 119.300 0.107 0.000 2.543 215 C HA 0.167 4.627 4.460 -0.000 0.000 0.281 215 C C 1.646 176.685 174.990 0.082 0.000 1.276 215 C CA 1.101 60.168 59.018 0.080 0.000 1.700 215 C CB -0.167 27.615 27.740 0.071 0.000 2.093 215 C HN 0.675 nan 8.230 nan 0.000 0.488 216 S N 0.000 115.758 115.700 0.097 0.000 2.498 216 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 216 S CA 0.000 58.251 58.200 0.084 0.000 1.107 216 S CB 0.000 63.239 63.200 0.065 0.000 0.593 216 S HN 0.000 nan 8.310 nan 0.000 0.517