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 1mcj_1_B 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 0.000 177.304 177.300 0.007 0.000 1.155 1 P CA 0.000 63.092 63.100 -0.013 0.000 0.800 1 P CB 0.000 31.685 31.700 -0.025 0.000 0.726 2 S N -0.793 114.919 115.700 0.019 0.000 3.334 2 S HA 0.506 4.976 4.470 0.000 0.000 0.224 2 S C 1.412 176.033 174.600 0.035 0.000 0.959 2 S CA 1.719 59.944 58.200 0.043 0.000 0.815 2 S CB -0.240 62.984 63.200 0.041 0.000 0.861 2 S HN 1.433 nan 8.310 nan 0.000 0.596 3 A N 1.543 124.376 122.820 0.022 0.000 1.691 3 A HA -0.181 4.139 4.320 0.000 0.000 0.227 3 A C 0.522 178.116 177.584 0.018 0.000 0.423 3 A CA 1.430 53.477 52.037 0.015 0.000 1.102 3 A CB -2.416 16.589 19.000 0.008 0.000 1.455 3 A HN 0.614 nan 8.150 nan 0.000 0.714 4 L N 2.313 123.549 121.223 0.021 0.000 2.698 4 L HA 0.172 4.512 4.340 0.000 0.000 0.272 4 L C 0.429 177.307 176.870 0.013 0.000 1.154 4 L CA 1.511 56.356 54.840 0.009 0.000 0.964 4 L CB -0.967 41.089 42.059 -0.006 0.000 1.272 4 L HN 0.544 nan 8.230 nan 0.000 0.483 5 T N 4.980 119.542 114.554 0.013 0.000 2.806 5 T HA 0.454 4.804 4.350 0.000 0.000 0.290 5 T C 0.206 174.919 174.700 0.021 0.000 0.966 5 T CA -0.524 61.585 62.100 0.016 0.000 1.060 5 T CB 1.211 70.089 68.868 0.017 0.000 0.927 5 T HN 0.446 nan 8.240 nan 0.000 0.485 6 Q N 2.803 122.612 119.800 0.015 0.000 2.304 6 Q HA 0.335 4.675 4.340 0.000 0.000 0.270 6 Q C -2.685 173.315 176.000 0.000 0.000 1.035 6 Q CA -2.375 53.443 55.803 0.024 0.000 0.781 6 Q CB 1.930 30.679 28.738 0.018 0.000 1.261 6 Q HN 0.372 nan 8.270 nan 0.000 0.444 7 P HA -0.092 nan 4.420 nan 0.000 0.260 7 P C -1.811 175.456 177.300 -0.056 0.000 1.172 7 P CA -0.540 62.541 63.100 -0.031 0.000 0.760 7 P CB 0.194 31.869 31.700 -0.041 0.000 0.773 8 P HA -0.163 nan 4.420 nan 0.000 0.216 8 P C 0.394 177.645 177.300 -0.083 0.000 1.150 8 P CA 1.573 64.643 63.100 -0.050 0.000 0.843 8 P CB 0.391 32.084 31.700 -0.013 0.000 0.787 9 S N -3.004 112.618 115.700 -0.131 0.000 2.547 9 S HA 0.643 5.113 4.470 0.000 0.000 0.270 9 S C -0.174 174.299 174.600 -0.210 0.000 1.150 9 S CA -0.119 57.973 58.200 -0.179 0.000 0.850 9 S CB 1.334 64.403 63.200 -0.218 0.000 1.118 9 S HN 0.064 nan 8.310 nan 0.000 0.461 10 A N 1.783 124.470 122.820 -0.221 0.000 2.390 10 A HA 0.682 5.002 4.320 0.000 0.000 0.225 10 A C 0.708 178.165 177.584 -0.213 0.000 1.232 10 A CA 0.333 52.234 52.037 -0.226 0.000 0.964 10 A CB -0.582 18.259 19.000 -0.265 0.000 1.064 10 A HN 1.417 nan 8.150 nan 0.000 0.525 11 S N -0.619 114.956 115.700 -0.209 0.000 3.894 11 S HA 0.172 4.642 4.470 0.000 0.000 0.498 11 S C 0.381 174.916 174.600 -0.107 0.000 1.121 11 S CA 1.054 59.159 58.200 -0.158 0.000 0.885 11 S CB -0.206 62.886 63.200 -0.179 0.000 1.180 11 S HN 1.762 nan 8.310 nan 0.000 0.390 12 G N 1.491 110.258 108.800 -0.055 0.000 2.632 12 G HA2 0.545 4.505 3.960 0.000 0.000 0.292 12 G HA3 0.545 4.505 3.960 0.000 0.000 0.292 12 G C -1.086 173.820 174.900 0.009 0.000 1.465 12 G CA -0.528 44.552 45.100 -0.032 0.000 0.824 12 G HN 0.809 nan 8.290 nan 0.000 0.509 13 S N -0.336 115.371 115.700 0.012 0.000 2.617 13 S HA 0.426 4.896 4.470 0.000 0.000 0.269 13 S C 0.061 174.673 174.600 0.021 0.000 1.292 13 S CA -0.597 57.618 58.200 0.025 0.000 1.010 13 S CB 1.465 64.678 63.200 0.021 0.000 0.944 13 S HN 0.475 nan 8.310 nan 0.000 0.536 14 L N 2.727 123.968 121.223 0.030 0.000 2.536 14 L HA 0.417 4.757 4.340 0.000 0.000 0.282 14 L C 1.212 178.097 176.870 0.024 0.000 1.174 14 L CA 1.021 55.880 54.840 0.032 0.000 0.989 14 L CB -0.687 41.394 42.059 0.038 0.000 1.311 14 L HN 1.098 nan 8.230 nan 0.000 0.455 15 G N 1.965 110.776 108.800 0.019 0.000 2.672 15 G HA2 -0.135 3.825 3.960 0.000 0.000 0.197 15 G HA3 -0.135 3.825 3.960 0.000 0.000 0.197 15 G C 0.305 175.205 174.900 -0.001 0.000 0.995 15 G CA -0.630 44.477 45.100 0.011 0.000 0.754 15 G HN 0.407 nan 8.290 nan 0.000 0.505 16 Q N 1.180 120.975 119.800 -0.007 0.000 2.279 16 Q HA 0.491 4.831 4.340 0.000 0.000 0.256 16 Q C 0.021 175.992 176.000 -0.048 0.000 0.937 16 Q CA -0.191 55.597 55.803 -0.026 0.000 0.933 16 Q CB 1.152 29.873 28.738 -0.028 0.000 1.189 16 Q HN 0.144 nan 8.270 nan 0.000 0.417 17 S N 2.080 117.746 115.700 -0.057 0.000 4.053 17 S HA 0.040 4.510 4.470 0.000 0.000 0.184 17 S C 0.073 174.606 174.600 -0.113 0.000 1.324 17 S CA -0.284 57.868 58.200 -0.081 0.000 0.956 17 S CB -0.466 62.694 63.200 -0.067 0.000 1.503 17 S HN 0.338 nan 8.310 nan 0.000 0.440 18 V N 3.354 123.183 119.914 -0.141 0.000 2.403 18 V HA 0.039 4.159 4.120 0.000 0.000 0.265 18 V C 1.025 176.982 176.094 -0.227 0.000 1.034 18 V CA 0.028 62.221 62.300 -0.178 0.000 1.036 18 V CB -0.215 31.488 31.823 -0.199 0.000 1.032 18 V HN 0.516 nan 8.190 nan 0.000 0.478 19 T N 6.727 121.164 114.554 -0.194 0.000 2.828 19 T HA 0.687 5.037 4.350 0.000 0.000 0.290 19 T C -0.009 174.548 174.700 -0.238 0.000 1.019 19 T CA 0.039 62.010 62.100 -0.216 0.000 1.031 19 T CB 1.022 69.801 68.868 -0.149 0.000 1.001 19 T HN 0.437 nan 8.240 nan 0.000 0.531 20 I N -0.083 120.322 120.570 -0.275 0.000 3.263 20 I HA 0.517 4.687 4.170 0.000 0.000 0.314 20 I C -0.711 175.378 176.117 -0.047 0.000 1.269 20 I CA -0.878 60.299 61.300 -0.205 0.000 0.942 20 I CB 2.560 40.366 38.000 -0.324 0.000 1.305 20 I HN 0.798 nan 8.210 nan 0.000 0.474 21 S N 0.197 116.056 115.700 0.266 0.000 2.661 21 S HA 0.771 5.241 4.470 0.000 0.000 0.268 21 S C -1.619 173.202 174.600 0.368 0.000 1.162 21 S CA -0.784 57.635 58.200 0.364 0.000 0.817 21 S CB 2.064 65.350 63.200 0.144 0.000 1.141 21 S HN 0.689 nan 8.310 nan 0.000 0.477 22 c N 0.978 119.704 118.600 0.210 0.000 3.090 22 c HA 0.905 5.474 4.570 0.000 0.000 0.347 22 c C -0.724 173.400 174.090 0.057 0.000 1.147 22 c CA -0.392 55.978 56.329 0.069 0.000 1.305 22 c CB 1.456 43.920 42.510 -0.076 0.000 1.692 22 c HN 1.133 nan 8.230 nan 0.000 0.506 23 T N 0.375 114.949 114.554 0.034 0.000 2.868 23 T HA 0.817 5.167 4.350 0.000 0.000 0.306 23 T C -0.487 174.227 174.700 0.023 0.000 1.224 23 T CA -0.580 61.539 62.100 0.031 0.000 1.012 23 T CB 2.035 70.921 68.868 0.030 0.000 1.221 23 T HN 1.160 nan 8.240 nan 0.000 0.499 24 G N 1.323 110.137 108.800 0.022 0.000 2.723 24 G HA2 0.570 4.530 3.960 0.000 0.000 0.295 24 G HA3 0.570 4.530 3.960 0.000 0.000 0.295 24 G C -0.038 174.871 174.900 0.015 0.000 1.464 24 G CA -0.609 44.502 45.100 0.019 0.000 1.012 24 G HN 0.959 nan 8.290 nan 0.000 0.522 25 T N 0.271 114.832 114.554 0.011 0.000 2.813 25 T HA 0.495 4.845 4.350 0.000 0.000 0.297 25 T C 1.492 176.193 174.700 0.002 0.000 1.036 25 T CA 0.981 63.085 62.100 0.007 0.000 1.044 25 T CB 0.915 69.786 68.868 0.005 0.000 0.993 25 T HN 1.754 nan 8.240 nan 0.000 0.535 26 S N 1.148 116.848 115.700 -0.000 0.000 4.157 26 S HA -0.250 4.220 4.470 0.000 0.000 0.462 26 S C 0.613 175.212 174.600 -0.001 0.000 1.862 26 S CA 1.476 59.674 58.200 -0.004 0.000 4.246 26 S CB -2.605 60.587 63.200 -0.013 0.000 0.237 26 S HN 2.579 nan 8.310 nan 0.000 0.454 27 S N 1.229 116.929 115.700 -0.000 0.000 2.732 27 S HA 0.501 4.971 4.470 0.000 0.000 0.276 27 S C -0.657 173.945 174.600 0.004 0.000 0.917 27 S CA 0.594 58.799 58.200 0.008 0.000 0.985 27 S CB 1.062 64.267 63.200 0.008 0.000 1.244 27 S HN 1.609 nan 8.310 nan 0.000 0.458 28 D N -1.003 119.412 120.400 0.025 0.000 2.040 28 D HA -0.105 4.535 4.640 0.000 0.000 0.801 28 D C -0.054 176.316 176.300 0.117 0.000 0.362 28 D CA 0.721 54.743 54.000 0.037 0.000 1.312 28 D CB -0.379 40.416 40.800 -0.008 0.000 1.052 28 D HN 1.090 nan 8.370 nan 0.000 0.355 29 V N 0.704 120.683 119.914 0.107 0.000 2.607 29 V HA 0.624 4.744 4.120 0.000 0.000 0.289 29 V C 1.405 177.544 176.094 0.075 0.000 1.053 29 V CA 1.737 64.107 62.300 0.116 0.000 0.996 29 V CB 0.790 32.668 31.823 0.091 0.000 0.995 29 V HN 0.935 nan 8.190 nan 0.000 0.476 30 G N 4.390 113.231 108.800 0.068 0.000 2.491 30 G HA2 -0.153 3.807 3.960 0.000 0.000 0.203 30 G HA3 -0.153 3.807 3.960 0.000 0.000 0.203 30 G C 0.901 175.837 174.900 0.060 0.000 1.052 30 G CA 0.378 45.508 45.100 0.049 0.000 0.675 30 G HN 1.515 nan 8.290 nan 0.000 0.504 31 G N -0.215 108.639 108.800 0.089 0.000 2.557 31 G HA2 0.346 4.306 3.960 0.000 0.000 0.213 31 G HA3 0.346 4.306 3.960 0.000 0.000 0.213 31 G C 0.822 175.823 174.900 0.168 0.000 1.221 31 G CA 0.789 45.960 45.100 0.118 0.000 0.832 31 G HN 0.458 nan 8.290 nan 0.000 0.556 32 Y N 1.525 121.852 120.300 0.046 0.000 2.426 32 Y HA 0.412 4.962 4.550 -0.000 0.000 0.344 32 Y C 0.597 176.532 175.900 0.059 0.000 1.256 32 Y CA -0.207 57.925 58.100 0.055 0.000 1.451 32 Y CB 0.677 39.157 38.460 0.034 0.000 1.342 32 Y HN 0.325 nan 8.280 nan 0.000 0.600 33 N N 0.811 119.127 118.700 -0.640 0.000 3.395 33 N HA 0.089 4.829 4.740 0.000 0.000 0.293 33 N C -1.958 173.164 175.510 -0.648 0.000 1.489 33 N CA -0.188 52.626 53.050 -0.394 0.000 0.871 33 N CB 0.382 38.756 38.487 -0.189 0.000 1.649 33 N HN 0.564 nan 8.380 nan 0.000 0.501 34 Y N -0.013 120.050 120.300 -0.394 0.000 2.947 34 Y HA -0.114 4.436 4.550 -0.000 0.000 0.124 34 Y C -1.618 174.200 175.900 -0.137 0.000 1.908 34 Y CA 0.248 58.181 58.100 -0.280 0.000 0.975 34 Y CB -1.695 36.568 38.460 -0.327 0.000 1.591 34 Y HN 0.392 nan 8.280 nan 0.000 0.340 35 V N 2.251 122.223 119.914 0.096 0.000 2.823 35 V HA 1.013 5.133 4.120 0.000 0.000 0.312 35 V C -0.340 175.769 176.094 0.026 0.000 1.072 35 V CA -0.193 62.145 62.300 0.063 0.000 0.937 35 V CB 2.388 34.210 31.823 -0.002 0.000 1.013 35 V HN 1.141 nan 8.190 nan 0.000 0.430 36 S N 3.053 118.712 115.700 -0.068 0.000 2.478 36 S HA 0.642 5.112 4.470 0.000 0.000 0.312 36 S C -1.246 173.109 174.600 -0.410 0.000 1.094 36 S CA -0.408 57.686 58.200 -0.177 0.000 1.081 36 S CB 0.872 63.964 63.200 -0.181 0.000 1.007 36 S HN 0.858 nan 8.310 nan 0.000 0.475 37 W N 2.424 123.560 121.300 -0.274 0.000 2.335 37 W HA 0.561 5.221 4.660 -0.000 0.000 0.307 37 W C -0.632 175.722 176.519 -0.275 0.000 1.117 37 W CA -0.442 56.818 57.345 -0.141 0.000 1.228 37 W CB 0.718 30.179 29.460 0.001 0.000 1.240 37 W HN 0.653 nan 8.180 nan 0.000 0.468 38 Y N 1.033 121.541 120.300 0.346 0.000 2.568 38 Y HA 0.428 4.978 4.550 -0.000 0.000 0.327 38 Y C 0.162 176.189 175.900 0.211 0.000 1.163 38 Y CA -1.177 57.057 58.100 0.222 0.000 1.219 38 Y CB 1.420 39.969 38.460 0.148 0.000 1.308 38 Y HN 0.201 nan 8.280 nan 0.000 0.503 39 Q N 1.742 121.681 119.800 0.231 0.000 2.337 39 Q HA 0.282 4.622 4.340 0.000 0.000 0.260 39 Q C -1.672 174.369 176.000 0.069 0.000 0.982 39 Q CA -0.564 55.200 55.803 -0.065 0.000 0.734 39 Q CB 1.540 30.092 28.738 -0.311 0.000 1.272 39 Q HN 0.743 nan 8.270 nan 0.000 0.461 40 Q N 2.036 121.945 119.800 0.181 0.000 2.256 40 Q HA 0.344 4.684 4.340 0.000 0.000 0.257 40 Q C -1.103 174.952 176.000 0.093 0.000 0.936 40 Q CA -0.391 55.507 55.803 0.158 0.000 0.903 40 Q CB 1.758 30.621 28.738 0.209 0.000 1.263 40 Q HN 0.551 nan 8.270 nan 0.000 0.440 41 H N -0.166 118.984 119.070 0.134 0.000 2.492 41 H HA 0.379 4.935 4.556 -0.000 0.000 0.345 41 H C -0.438 174.954 175.328 0.106 0.000 1.136 41 H CA -0.755 55.367 56.048 0.123 0.000 1.202 41 H CB 1.575 31.387 29.762 0.085 0.000 1.524 41 H HN 0.844 nan 8.280 nan 0.000 0.506 42 A N 3.081 126.074 122.820 0.288 0.000 2.513 42 A HA 0.102 4.422 4.320 0.000 0.000 0.293 42 A C 1.444 179.103 177.584 0.125 0.000 1.260 42 A CA 1.026 53.169 52.037 0.177 0.000 1.059 42 A CB -1.659 17.433 19.000 0.153 0.000 0.913 42 A HN 1.182 nan 8.150 nan 0.000 0.542 43 G N 1.056 109.922 108.800 0.110 0.000 2.323 43 G HA2 -0.261 3.699 3.960 0.000 0.000 0.292 43 G HA3 -0.261 3.699 3.960 0.000 0.000 0.292 43 G C 0.118 175.058 174.900 0.068 0.000 1.040 43 G CA 1.020 46.165 45.100 0.076 0.000 0.942 43 G HN 0.955 nan 8.290 nan 0.000 0.506 44 K N -0.908 119.546 120.400 0.090 0.000 2.399 44 K HA 0.763 5.083 4.320 0.000 0.000 0.260 44 K C 0.584 177.237 176.600 0.088 0.000 1.049 44 K CA -0.434 55.902 56.287 0.082 0.000 0.890 44 K CB 1.537 34.095 32.500 0.097 0.000 1.430 44 K HN 0.803 nan 8.250 nan 0.000 0.459 45 A N 2.361 125.226 122.820 0.074 0.000 2.563 45 A HA 0.109 4.429 4.320 0.000 0.000 0.256 45 A C -2.263 175.372 177.584 0.084 0.000 1.056 45 A CA -0.269 51.808 52.037 0.066 0.000 0.775 45 A CB -0.738 18.294 19.000 0.053 0.000 0.973 45 A HN 0.185 nan 8.150 nan 0.000 0.516 46 P HA 0.188 nan 4.420 nan 0.000 0.260 46 P C -0.784 176.593 177.300 0.129 0.000 1.651 46 P CA 0.140 63.289 63.100 0.083 0.000 1.139 46 P CB 0.015 31.730 31.700 0.025 0.000 1.756 47 K N 1.305 121.775 120.400 0.117 0.000 2.201 47 K HA 0.323 4.643 4.320 0.000 0.000 0.278 47 K C -0.120 176.548 176.600 0.113 0.000 1.027 47 K CA -0.999 55.344 56.287 0.093 0.000 0.909 47 K CB 1.131 33.644 32.500 0.023 0.000 1.062 47 K HN -0.033 nan 8.250 nan 0.000 0.465 48 V N 5.025 124.983 119.914 0.073 0.000 2.220 48 V HA -0.065 4.055 4.120 0.000 0.000 0.236 48 V C 1.071 177.135 176.094 -0.050 0.000 1.314 48 V CA 0.142 62.373 62.300 -0.115 0.000 1.349 48 V CB -1.626 30.133 31.823 -0.106 0.000 1.428 48 V HN 0.684 nan 8.190 nan 0.000 0.495 49 I N 0.716 121.278 120.570 -0.013 0.000 3.334 49 I HA 0.288 4.458 4.170 0.000 0.000 0.282 49 I C 0.540 176.729 176.117 0.119 0.000 1.313 49 I CA 0.921 62.238 61.300 0.029 0.000 1.396 49 I CB -0.554 37.437 38.000 -0.016 0.000 1.054 49 I HN 0.301 nan 8.210 nan 0.000 0.495 50 I N 0.218 120.856 120.570 0.113 0.000 2.787 50 I HA 0.341 4.511 4.170 0.000 0.000 0.294 50 I C -1.395 174.801 176.117 0.131 0.000 1.365 50 I CA -1.050 60.332 61.300 0.137 0.000 1.029 50 I CB 2.539 40.653 38.000 0.190 0.000 1.313 50 I HN 0.127 nan 8.210 nan 0.000 0.431 51 Y N 1.897 122.207 120.300 0.017 0.000 2.576 51 Y HA 0.556 5.107 4.550 0.000 0.000 0.346 51 Y C -0.407 175.526 175.900 0.055 0.000 1.018 51 Y CA -1.490 56.621 58.100 0.018 0.000 1.050 51 Y CB 0.689 39.151 38.460 0.003 0.000 1.280 51 Y HN 0.621 nan 8.280 nan 0.000 0.474 52 E N 2.119 122.403 120.200 0.140 0.000 1.651 52 E HA -0.218 4.132 4.350 0.000 0.000 0.209 52 E C 0.463 177.038 176.600 -0.042 0.000 1.313 52 E CA 0.964 57.408 56.400 0.074 0.000 0.660 52 E CB -0.862 28.820 29.700 -0.029 0.000 0.983 52 E HN 0.815 nan 8.360 nan 0.000 0.283 53 V N 1.142 121.078 119.914 0.036 0.000 0.565 53 V HA -0.507 3.613 4.120 0.000 0.000 0.092 53 V C 1.263 177.374 176.094 0.028 0.000 1.978 53 V CA 2.468 64.799 62.300 0.051 0.000 3.460 53 V CB -0.886 30.947 31.823 0.017 0.000 0.751 53 V HN 0.885 nan 8.190 nan 0.000 0.781 54 N N -0.492 118.166 118.700 -0.069 0.000 2.307 54 N HA 0.166 4.906 4.740 0.000 0.000 0.248 54 N C -0.123 175.264 175.510 -0.205 0.000 1.322 54 N CA -0.221 52.772 53.050 -0.094 0.000 0.861 54 N CB 0.325 38.774 38.487 -0.064 0.000 1.303 54 N HN 0.566 nan 8.380 nan 0.000 0.498 55 K N 2.057 122.208 120.400 -0.415 0.000 2.292 55 K HA 0.152 4.472 4.320 0.000 0.000 0.290 55 K C -0.193 175.961 176.600 -0.742 0.000 1.083 55 K CA -0.301 55.551 56.287 -0.725 0.000 0.918 55 K CB 0.635 32.431 32.500 -1.173 0.000 1.089 55 K HN 0.218 nan 8.250 nan 0.000 0.473 56 R N 3.364 123.718 120.500 -0.242 0.000 2.442 56 R HA 0.195 4.535 4.340 0.000 0.000 0.291 56 R C -2.408 174.027 176.300 0.224 0.000 1.069 56 R CA -1.770 54.329 56.100 -0.001 0.000 1.022 56 R CB -0.284 30.028 30.300 0.020 0.000 0.976 56 R HN 0.250 nan 8.270 nan 0.000 0.443 57 P HA 0.046 nan 4.420 nan 0.000 0.275 57 P C -0.560 176.808 177.300 0.113 0.000 1.228 57 P CA -0.409 62.869 63.100 0.296 0.000 0.786 57 P CB 0.862 32.658 31.700 0.161 0.000 0.927 58 S N 0.948 116.688 115.700 0.068 0.000 2.558 58 S HA 0.291 4.761 4.470 0.000 0.000 0.293 58 S C 1.607 176.208 174.600 0.002 0.000 1.292 58 S CA 1.095 59.311 58.200 0.026 0.000 1.063 58 S CB -0.651 62.555 63.200 0.011 0.000 0.831 58 S HN 0.960 nan 8.310 nan 0.000 0.499 59 G N 1.209 110.004 108.800 -0.009 0.000 2.217 59 G HA2 -0.245 3.715 3.960 0.000 0.000 0.246 59 G HA3 -0.245 3.715 3.960 0.000 0.000 0.246 59 G C 0.070 174.938 174.900 -0.054 0.000 0.990 59 G CA -0.035 45.047 45.100 -0.028 0.000 0.627 59 G HN 0.760 nan 8.290 nan 0.000 0.522 60 V N 2.877 122.760 119.914 -0.051 0.000 2.465 60 V HA 0.481 4.601 4.120 0.000 0.000 0.279 60 V C -1.281 174.762 176.094 -0.086 0.000 1.045 60 V CA -1.314 60.920 62.300 -0.109 0.000 0.938 60 V CB 1.291 33.069 31.823 -0.076 0.000 0.986 60 V HN 0.186 nan 8.190 nan 0.000 0.467 61 P HA 0.123 nan 4.420 nan 0.000 0.269 61 P C 0.407 177.731 177.300 0.040 0.000 1.209 61 P CA -0.132 62.940 63.100 -0.048 0.000 0.776 61 P CB 0.660 32.325 31.700 -0.058 0.000 0.876 62 D N 1.029 121.460 120.400 0.053 0.000 2.269 62 D HA -0.105 4.535 4.640 0.000 0.000 0.208 62 D C 1.544 177.898 176.300 0.091 0.000 0.963 62 D CA 0.896 54.931 54.000 0.058 0.000 0.864 62 D CB 0.111 40.929 40.800 0.030 0.000 0.936 62 D HN 0.221 nan 8.370 nan 0.000 0.505 63 R N -0.531 120.050 120.500 0.134 0.000 2.103 63 R HA -0.124 4.216 4.340 0.000 0.000 0.242 63 R C 0.601 176.996 176.300 0.157 0.000 1.142 63 R CA 0.602 56.788 56.100 0.144 0.000 0.960 63 R CB -0.549 29.867 30.300 0.194 0.000 0.858 63 R HN 0.167 nan 8.270 nan 0.000 0.439 64 F N 2.506 122.436 119.950 -0.032 0.000 2.659 64 F HA 0.017 4.544 4.527 0.000 0.000 0.356 64 F C 0.315 176.066 175.800 -0.083 0.000 1.273 64 F CA -0.068 57.900 58.000 -0.053 0.000 1.243 64 F CB -0.656 38.320 39.000 -0.039 0.000 1.683 64 F HN -0.107 nan 8.300 nan 0.000 0.679 65 S N 0.454 116.121 115.700 -0.054 0.000 2.601 65 S HA 0.748 5.218 4.470 0.000 0.000 0.271 65 S C 0.608 175.107 174.600 -0.169 0.000 1.305 65 S CA -0.495 57.656 58.200 -0.081 0.000 1.022 65 S CB 1.517 64.672 63.200 -0.076 0.000 0.940 65 S HN 0.588 nan 8.310 nan 0.000 0.525 66 G N 0.276 109.005 108.800 -0.119 0.000 2.612 66 G HA2 0.679 4.639 3.960 0.000 0.000 0.298 66 G HA3 0.679 4.639 3.960 0.000 0.000 0.298 66 G C -1.202 173.677 174.900 -0.035 0.000 1.336 66 G CA -0.617 44.414 45.100 -0.115 0.000 0.953 66 G HN 0.716 nan 8.290 nan 0.000 0.482 67 S N -0.041 115.672 115.700 0.020 0.000 2.672 67 S HA 0.814 5.284 4.470 0.000 0.000 0.271 67 S C -1.448 173.203 174.600 0.086 0.000 1.171 67 S CA -1.001 57.217 58.200 0.029 0.000 0.817 67 S CB 2.482 65.678 63.200 -0.007 0.000 1.150 67 S HN 0.858 nan 8.310 nan 0.000 0.478 68 K N 0.669 121.102 120.400 0.055 0.000 2.542 68 K HA 0.499 4.819 4.320 0.000 0.000 0.259 68 K C -0.143 176.478 176.600 0.035 0.000 0.932 68 K CA -0.233 56.091 56.287 0.062 0.000 0.820 68 K CB 1.750 34.284 32.500 0.057 0.000 1.345 68 K HN 0.765 nan 8.250 nan 0.000 0.432 69 S N 1.247 116.968 115.700 0.036 0.000 2.514 69 S HA 0.325 4.795 4.470 0.000 0.000 0.223 69 S C 1.078 175.690 174.600 0.021 0.000 1.046 69 S CA 0.939 59.153 58.200 0.022 0.000 0.914 69 S CB 0.565 63.777 63.200 0.020 0.000 0.807 69 S HN 0.989 nan 8.310 nan 0.000 0.497 70 G N 1.356 110.172 108.800 0.027 0.000 4.018 70 G HA2 -0.002 3.958 3.960 0.000 0.000 0.195 70 G HA3 -0.002 3.958 3.960 0.000 0.000 0.195 70 G C 0.639 175.556 174.900 0.029 0.000 1.019 70 G CA 0.334 45.448 45.100 0.023 0.000 0.871 70 G HN 0.390 nan 8.290 nan 0.000 0.339 71 N N 0.054 118.773 118.700 0.032 0.000 2.324 71 N HA 0.054 4.794 4.740 0.000 0.000 0.235 71 N C -0.191 175.345 175.510 0.044 0.000 1.162 71 N CA 0.960 54.031 53.050 0.035 0.000 0.834 71 N CB 0.866 39.370 38.487 0.028 0.000 1.354 71 N HN 0.288 nan 8.380 nan 0.000 0.471 72 T N 1.190 115.771 114.554 0.046 0.000 2.737 72 T HA 0.611 4.961 4.350 0.000 0.000 0.296 72 T C -0.107 174.645 174.700 0.087 0.000 0.922 72 T CA -0.538 61.600 62.100 0.063 0.000 1.079 72 T CB 1.587 70.486 68.868 0.052 0.000 0.892 72 T HN 0.246 nan 8.240 nan 0.000 0.514 73 A N 3.372 126.271 122.820 0.132 0.000 2.303 73 A HA 0.709 5.029 4.320 0.000 0.000 0.320 73 A C 0.241 178.045 177.584 0.366 0.000 1.192 73 A CA -0.762 51.396 52.037 0.201 0.000 0.821 73 A CB 0.941 20.035 19.000 0.157 0.000 1.188 73 A HN 0.711 nan 8.150 nan 0.000 0.492 74 S N 1.496 117.369 115.700 0.288 0.000 2.681 74 S HA 0.739 5.209 4.470 0.000 0.000 0.299 74 S C -0.507 174.013 174.600 -0.133 0.000 1.113 74 S CA -0.586 57.696 58.200 0.137 0.000 1.013 74 S CB 1.341 64.540 63.200 -0.002 0.000 1.076 74 S HN 0.708 nan 8.310 nan 0.000 0.534 75 L N 1.183 122.029 121.223 -0.628 0.000 2.257 75 L HA 0.795 5.135 4.340 0.000 0.000 0.257 75 L C -1.347 175.195 176.870 -0.547 0.000 1.033 75 L CA -0.380 53.860 54.840 -1.000 0.000 0.835 75 L CB 2.160 43.056 42.059 -1.938 0.000 1.398 75 L HN 0.814 nan 8.230 nan 0.000 0.429 76 T N 0.978 115.238 114.554 -0.490 0.000 4.412 76 T HA 0.187 4.537 4.350 0.000 0.000 0.341 76 T C -0.893 173.598 174.700 -0.348 0.000 0.789 76 T CA -0.476 61.421 62.100 -0.338 0.000 0.944 76 T CB 0.778 69.514 68.868 -0.220 0.000 1.145 76 T HN 0.227 nan 8.240 nan 0.000 0.464 77 V N 3.221 122.908 119.914 -0.378 0.000 2.406 77 V HA 0.530 4.650 4.120 0.000 0.000 0.272 77 V C 0.315 176.311 176.094 -0.163 0.000 1.043 77 V CA -0.316 61.776 62.300 -0.346 0.000 0.915 77 V CB 1.516 33.094 31.823 -0.409 0.000 0.988 77 V HN 0.977 nan 8.190 nan 0.000 0.466 78 S N 3.415 119.064 115.700 -0.085 0.000 2.433 78 S HA 0.644 5.114 4.470 0.000 0.000 0.310 78 S C 0.640 175.240 174.600 -0.000 0.000 1.097 78 S CA -0.026 58.149 58.200 -0.041 0.000 1.103 78 S CB 1.315 64.498 63.200 -0.029 0.000 0.992 78 S HN 1.540 nan 8.310 nan 0.000 0.469 79 G N 3.212 112.010 108.800 -0.004 0.000 2.422 79 G HA2 -0.185 3.775 3.960 0.000 0.000 0.290 79 G HA3 -0.185 3.775 3.960 0.000 0.000 0.290 79 G C -0.168 174.754 174.900 0.037 0.000 1.059 79 G CA -0.787 44.323 45.100 0.016 0.000 1.242 79 G HN 0.680 nan 8.290 nan 0.000 0.520 80 L N 0.627 121.863 121.223 0.022 0.000 2.678 80 L HA 0.022 4.362 4.340 0.000 0.000 0.285 80 L C 0.414 177.325 176.870 0.067 0.000 1.233 80 L CA 1.289 56.156 54.840 0.046 0.000 0.920 80 L CB 0.337 42.404 42.059 0.014 0.000 1.176 80 L HN 0.545 nan 8.230 nan 0.000 0.495 81 Q N 3.337 123.197 119.800 0.101 0.000 2.309 81 Q HA 0.364 4.704 4.340 0.000 0.000 0.264 81 Q C 0.882 176.945 176.000 0.106 0.000 1.008 81 Q CA 0.080 55.939 55.803 0.093 0.000 0.853 81 Q CB 1.675 30.471 28.738 0.096 0.000 1.314 81 Q HN 0.730 nan 8.270 nan 0.000 0.448 82 A N 2.499 125.370 122.820 0.085 0.000 1.906 82 A HA -0.271 4.049 4.320 0.000 0.000 0.222 82 A C 1.341 178.997 177.584 0.119 0.000 1.282 82 A CA 2.056 54.146 52.037 0.089 0.000 0.675 82 A CB -0.268 18.771 19.000 0.065 0.000 0.838 82 A HN 0.644 nan 8.150 nan 0.000 0.469 83 E N 0.163 120.433 120.200 0.116 0.000 2.505 83 E HA -0.007 4.343 4.350 0.000 0.000 0.197 83 E C 0.826 177.582 176.600 0.260 0.000 1.111 83 E CA 0.340 56.820 56.400 0.134 0.000 0.887 83 E CB -0.319 29.418 29.700 0.062 0.000 0.913 83 E HN 0.567 nan 8.360 nan 0.000 0.517 84 D N 0.160 120.723 120.400 0.273 0.000 2.213 84 D HA -0.092 4.548 4.640 0.000 0.000 0.205 84 D C 0.449 176.989 176.300 0.400 0.000 0.961 84 D CA 0.222 54.444 54.000 0.370 0.000 0.853 84 D CB 0.027 41.013 40.800 0.310 0.000 0.967 84 D HN 0.320 nan 8.370 nan 0.000 0.496 85 E N 0.775 121.147 120.200 0.286 0.000 2.614 85 E HA 0.175 4.525 4.350 0.000 0.000 0.245 85 E C -0.712 176.077 176.600 0.315 0.000 1.039 85 E CA -0.170 56.367 56.400 0.227 0.000 0.948 85 E CB 0.231 30.033 29.700 0.170 0.000 0.937 85 E HN 0.089 nan 8.360 nan 0.000 0.498 86 A N 4.600 127.589 122.820 0.281 0.000 2.515 86 A HA 0.290 4.610 4.320 0.000 0.000 0.299 86 A C -1.215 176.548 177.584 0.299 0.000 1.179 86 A CA -0.793 51.393 52.037 0.248 0.000 0.656 86 A CB 1.421 20.331 19.000 -0.150 0.000 1.306 86 A HN 0.620 nan 8.150 nan 0.000 0.459 87 D N 1.425 122.018 120.400 0.321 0.000 2.638 87 D HA 0.379 5.019 4.640 0.000 0.000 0.245 87 D C -1.119 175.471 176.300 0.483 0.000 1.176 87 D CA 0.298 54.480 54.000 0.304 0.000 0.996 87 D CB -0.099 40.887 40.800 0.311 0.000 1.012 87 D HN 0.288 nan 8.370 nan 0.000 0.515 88 Y N 1.110 121.495 120.300 0.141 0.000 2.402 88 Y HA 0.183 4.733 4.550 0.000 0.000 0.333 88 Y C 0.490 176.565 175.900 0.292 0.000 1.076 88 Y CA -0.644 57.629 58.100 0.287 0.000 1.299 88 Y CB -0.182 38.425 38.460 0.244 0.000 1.197 88 Y HN 0.167 nan 8.280 nan 0.000 0.517 89 Y N 1.388 121.968 120.300 0.467 0.000 2.618 89 Y HA 0.607 5.157 4.550 0.000 0.000 0.326 89 Y C 0.339 176.376 175.900 0.227 0.000 1.168 89 Y CA -1.313 56.969 58.100 0.304 0.000 1.269 89 Y CB 1.476 40.045 38.460 0.181 0.000 1.388 89 Y HN 0.741 nan 8.280 nan 0.000 0.528 90 c N 0.160 118.807 118.600 0.079 0.000 3.090 90 c HA 0.897 5.467 4.570 0.000 0.000 0.305 90 c C -0.769 173.141 174.090 -0.299 0.000 1.292 90 c CA -0.376 55.667 56.329 -0.477 0.000 1.482 90 c CB 1.170 43.165 42.510 -0.858 0.000 1.897 90 c HN 0.830 nan 8.230 nan 0.000 0.469 91 S N 1.727 117.217 115.700 -0.350 0.000 2.567 91 S HA 0.842 5.312 4.470 0.000 0.000 0.270 91 S C -1.480 173.083 174.600 -0.061 0.000 1.152 91 S CA -0.192 57.872 58.200 -0.226 0.000 0.835 91 S CB 1.798 64.713 63.200 -0.475 0.000 1.115 91 S HN 1.223 nan 8.310 nan 0.000 0.459 92 S N 1.869 117.612 115.700 0.073 0.000 2.562 92 S HA 0.411 4.881 4.470 0.000 0.000 0.274 92 S C -1.611 173.043 174.600 0.090 0.000 1.160 92 S CA -0.604 57.706 58.200 0.183 0.000 0.933 92 S CB 1.018 64.338 63.200 0.201 0.000 1.100 92 S HN 0.686 nan 8.310 nan 0.000 0.468 93 Y N 2.600 122.782 120.300 -0.196 0.000 2.330 93 Y HA 0.415 4.965 4.550 -0.000 0.000 0.341 93 Y C 1.121 176.389 175.900 -1.054 0.000 1.278 93 Y CA 0.602 58.350 58.100 -0.587 0.000 1.453 93 Y CB 0.682 38.839 38.460 -0.505 0.000 1.342 93 Y HN 0.912 nan 8.280 nan 0.000 0.590 94 E N 1.606 121.113 120.200 -1.155 0.000 2.625 94 E HA 0.381 4.731 4.350 0.000 0.000 0.185 94 E C -0.631 175.481 176.600 -0.814 0.000 1.085 94 E CA 0.247 56.147 56.400 -0.833 0.000 1.137 94 E CB 0.608 30.008 29.700 -0.500 0.000 1.687 94 E HN 0.816 nan 8.360 nan 0.000 0.512 95 G N -0.559 107.711 108.800 -0.884 0.000 2.417 95 G HA2 0.415 4.375 3.960 0.000 0.000 0.282 95 G HA3 0.415 4.375 3.960 0.000 0.000 0.282 95 G C -0.340 174.310 174.900 -0.417 0.000 1.388 95 G CA 0.091 44.903 45.100 -0.480 0.000 1.276 95 G HN 0.231 nan 8.290 nan 0.000 0.602 96 S N 0.455 116.019 115.700 -0.227 0.000 2.929 96 S HA -0.240 4.230 4.470 0.000 0.000 0.271 96 S C 0.601 175.097 174.600 -0.172 0.000 1.295 96 S CA 2.530 60.703 58.200 -0.045 0.000 1.277 96 S CB -1.448 61.730 63.200 -0.036 0.000 1.557 96 S HN 1.625 nan 8.310 nan 0.000 0.666 97 D N -1.691 118.318 120.400 -0.652 0.000 3.928 97 D HA 0.344 4.984 4.640 0.000 0.000 0.371 97 D C -0.565 174.831 176.300 -1.506 0.000 1.603 97 D CA -0.192 53.202 54.000 -1.010 0.000 0.908 97 D CB -0.810 39.673 40.800 -0.528 0.000 1.483 97 D HN 0.122 nan 8.370 nan 0.000 0.564 98 N N -1.332 116.581 118.700 -1.312 0.000 2.825 98 N HA -0.090 4.650 4.740 0.000 0.000 0.253 98 N C -1.508 173.524 175.510 -0.797 0.000 1.097 98 N CA 0.226 52.774 53.050 -0.836 0.000 0.673 98 N CB -1.409 36.693 38.487 -0.643 0.000 0.923 98 N HN 0.359 nan 8.380 nan 0.000 0.561 99 F N -0.392 119.500 119.950 -0.095 0.000 2.405 99 F HA 0.427 4.954 4.527 0.000 0.000 0.358 99 F C 0.710 176.590 175.800 0.134 0.000 1.151 99 F CA -0.901 57.154 58.000 0.092 0.000 1.161 99 F CB 0.677 39.800 39.000 0.206 0.000 1.245 99 F HN -0.024 nan 8.300 nan 0.000 0.545 100 V N 5.883 125.937 119.914 0.234 0.000 2.357 100 V HA 0.449 4.569 4.120 0.000 0.000 0.284 100 V C -0.764 175.552 176.094 0.370 0.000 1.018 100 V CA -0.727 61.711 62.300 0.230 0.000 0.841 100 V CB 0.468 32.325 31.823 0.056 0.000 0.991 100 V HN 0.432 nan 8.190 nan 0.000 0.437 101 F N 4.324 124.300 119.950 0.042 0.000 2.385 101 F HA 0.676 5.203 4.527 -0.000 0.000 0.336 101 F C 1.177 177.001 175.800 0.040 0.000 1.100 101 F CA -0.622 57.408 58.000 0.049 0.000 1.116 101 F CB 1.128 40.152 39.000 0.041 0.000 1.166 101 F HN 0.558 nan 8.300 nan 0.000 0.511 102 G N 0.360 109.255 108.800 0.159 0.000 2.651 102 G HA2 0.334 4.294 3.960 0.000 0.000 0.260 102 G HA3 0.334 4.294 3.960 0.000 0.000 0.260 102 G C 0.862 175.823 174.900 0.100 0.000 1.216 102 G CA 0.113 45.256 45.100 0.071 0.000 0.913 102 G HN 0.742 nan 8.290 nan 0.000 0.535 103 T N -2.999 111.573 114.554 0.030 0.000 2.737 103 T HA 0.275 4.625 4.350 0.000 0.000 0.265 103 T C 1.409 176.042 174.700 -0.112 0.000 1.038 103 T CA 1.373 63.475 62.100 0.005 0.000 1.144 103 T CB -0.087 68.783 68.868 0.004 0.000 0.866 103 T HN 2.000 nan 8.240 nan 0.000 0.434 104 G N 1.194 109.860 108.800 -0.223 0.000 2.885 104 G HA2 0.142 4.102 3.960 0.000 0.000 0.233 104 G HA3 0.142 4.102 3.960 0.000 0.000 0.233 104 G C -0.255 174.441 174.900 -0.339 0.000 2.964 104 G CA -0.447 44.337 45.100 -0.527 0.000 0.824 104 G HN 0.439 nan 8.290 nan 0.000 0.441 105 T N 1.515 115.971 114.554 -0.164 0.000 2.866 105 T HA 0.045 4.395 4.350 0.000 0.000 0.241 105 T C 0.793 175.419 174.700 -0.122 0.000 1.018 105 T CA 0.563 62.603 62.100 -0.099 0.000 1.368 105 T CB 0.305 69.163 68.868 -0.018 0.000 1.025 105 T HN 0.413 nan 8.240 nan 0.000 0.575 106 K N 3.449 123.777 120.400 -0.119 0.000 2.402 106 K HA 0.177 4.497 4.320 0.000 0.000 0.285 106 K C -0.143 176.362 176.600 -0.159 0.000 1.054 106 K CA -0.173 56.056 56.287 -0.097 0.000 1.001 106 K CB 0.313 32.769 32.500 -0.073 0.000 0.946 106 K HN 0.302 nan 8.250 nan 0.000 0.473 107 V N 3.459 123.256 119.914 -0.196 0.000 2.617 107 V HA 0.317 4.437 4.120 0.000 0.000 0.298 107 V C 0.173 176.179 176.094 -0.147 0.000 1.048 107 V CA -0.454 61.689 62.300 -0.263 0.000 0.964 107 V CB 1.904 33.419 31.823 -0.513 0.000 1.004 107 V HN 0.800 nan 8.190 nan 0.000 0.466 108 T N 2.129 116.597 114.554 -0.143 0.000 2.909 108 T HA 0.487 4.837 4.350 0.000 0.000 0.299 108 T C -0.751 173.942 174.700 -0.012 0.000 1.073 108 T CA -0.454 61.602 62.100 -0.074 0.000 0.999 108 T CB 1.968 70.742 68.868 -0.157 0.000 1.098 108 T HN 0.317 nan 8.240 nan 0.000 0.477 109 V N 3.326 123.273 119.914 0.054 0.000 2.432 109 V HA 0.300 4.420 4.120 0.000 0.000 0.275 109 V C 0.207 176.391 176.094 0.151 0.000 1.043 109 V CA -0.702 61.649 62.300 0.085 0.000 0.925 109 V CB 0.809 32.686 31.823 0.091 0.000 0.985 109 V HN 0.682 nan 8.190 nan 0.000 0.466 110 L N 5.543 126.858 121.223 0.154 0.000 2.485 110 L HA 0.227 4.567 4.340 0.000 0.000 0.279 110 L C 1.488 178.463 176.870 0.174 0.000 1.124 110 L CA 0.310 55.301 54.840 0.253 0.000 0.888 110 L CB 0.049 42.218 42.059 0.182 0.000 1.217 110 L HN 0.849 nan 8.230 nan 0.000 0.464 111 G N 3.813 112.731 108.800 0.198 0.000 2.572 111 G HA2 -0.021 3.939 3.960 0.000 0.000 0.214 111 G HA3 -0.021 3.939 3.960 0.000 0.000 0.214 111 G C 0.433 175.280 174.900 -0.089 0.000 1.246 111 G CA -0.099 45.025 45.100 0.040 0.000 0.835 111 G HN 0.649 nan 8.290 nan 0.000 0.551 112 Q N 0.836 120.446 119.800 -0.317 0.000 2.205 112 Q HA 0.528 4.868 4.340 0.000 0.000 0.249 112 Q C -2.849 172.891 176.000 -0.433 0.000 0.948 112 Q CA -2.207 53.359 55.803 -0.394 0.000 0.895 112 Q CB 1.387 29.826 28.738 -0.499 0.000 1.249 112 Q HN 0.054 nan 8.270 nan 0.000 0.458 113 P HA 0.001 nan 4.420 nan 0.000 0.270 113 P C -0.815 176.491 177.300 0.011 0.000 1.223 113 P CA -0.200 62.865 63.100 -0.059 0.000 0.785 113 P CB 0.445 32.131 31.700 -0.024 0.000 0.923 114 K N 0.860 121.369 120.400 0.180 0.000 2.412 114 K HA 0.456 4.776 4.320 0.000 0.000 0.281 114 K C -0.040 176.737 176.600 0.296 0.000 1.027 114 K CA 0.053 56.551 56.287 0.351 0.000 0.989 114 K CB 0.428 33.068 32.500 0.233 0.000 0.935 114 K HN 0.506 nan 8.250 nan 0.000 0.475 115 A N 3.773 126.843 122.820 0.416 0.000 2.365 115 A HA 0.437 4.757 4.320 0.000 0.000 0.318 115 A C -0.599 177.122 177.584 0.229 0.000 1.091 115 A CA -0.882 51.325 52.037 0.283 0.000 0.763 115 A CB 0.953 20.126 19.000 0.288 0.000 1.248 115 A HN 0.668 nan 8.150 nan 0.000 0.442 116 N N 2.009 120.783 118.700 0.124 0.000 2.361 116 N HA 0.547 5.287 4.740 0.000 0.000 0.302 116 N C -2.917 172.552 175.510 -0.069 0.000 1.074 116 N CA -1.376 51.674 53.050 -0.000 0.000 0.850 116 N CB 2.215 40.739 38.487 0.063 0.000 1.228 116 N HN 0.421 nan 8.380 nan 0.000 0.491 117 P HA 0.086 nan 4.420 nan 0.000 0.276 117 P C -0.573 176.602 177.300 -0.208 0.000 1.264 117 P CA -0.042 62.830 63.100 -0.381 0.000 0.769 117 P CB 0.077 31.355 31.700 -0.703 0.000 0.840 118 T N 3.474 117.956 114.554 -0.120 0.000 2.779 118 T HA 0.207 4.557 4.350 0.000 0.000 0.296 118 T C 0.212 174.857 174.700 -0.091 0.000 0.938 118 T CA -0.086 61.974 62.100 -0.067 0.000 1.119 118 T CB 0.387 69.253 68.868 -0.005 0.000 0.891 118 T HN 0.293 nan 8.240 nan 0.000 0.526 119 V N 4.584 124.447 119.914 -0.085 0.000 2.417 119 V HA 0.713 4.833 4.120 0.000 0.000 0.291 119 V C -0.507 175.579 176.094 -0.014 0.000 1.024 119 V CA -0.254 61.996 62.300 -0.082 0.000 0.861 119 V CB 1.808 33.550 31.823 -0.135 0.000 0.985 119 V HN 0.887 nan 8.190 nan 0.000 0.436 120 T N 8.397 122.986 114.554 0.058 0.000 2.906 120 T HA 0.431 4.781 4.350 0.000 0.000 0.302 120 T C -0.821 174.026 174.700 0.246 0.000 1.002 120 T CA -0.231 61.949 62.100 0.132 0.000 0.988 120 T CB 1.020 70.032 68.868 0.239 0.000 0.972 120 T HN 0.738 nan 8.240 nan 0.000 0.447 121 L N 4.277 125.570 121.223 0.116 0.000 2.276 121 L HA 0.657 4.997 4.340 0.000 0.000 0.286 121 L C -1.423 175.531 176.870 0.140 0.000 1.061 121 L CA -0.602 54.350 54.840 0.186 0.000 0.807 121 L CB -0.207 41.917 42.059 0.109 0.000 1.177 121 L HN 0.452 nan 8.230 nan 0.000 0.429 122 F N 6.511 126.502 119.950 0.068 0.000 2.427 122 F HA 0.619 5.146 4.527 0.000 0.000 0.346 122 F C -1.965 173.840 175.800 0.009 0.000 1.120 122 F CA -2.048 55.974 58.000 0.037 0.000 1.033 122 F CB 1.178 40.191 39.000 0.022 0.000 1.126 122 F HN 0.469 nan 8.300 nan 0.000 0.462 123 P HA 0.304 nan 4.420 nan 0.000 0.281 123 P C -2.660 174.613 177.300 -0.045 0.000 1.264 123 P CA -1.791 61.310 63.100 0.002 0.000 0.824 123 P CB 0.312 32.075 31.700 0.105 0.000 1.092 124 P HA 0.183 nan 4.420 nan 0.000 0.279 124 P C -0.304 176.969 177.300 -0.045 0.000 1.318 124 P CA 0.113 63.091 63.100 -0.203 0.000 0.819 124 P CB 0.048 31.470 31.700 -0.463 0.000 0.927 125 S N 1.801 117.496 115.700 -0.009 0.000 2.553 125 S HA -0.027 4.443 4.470 0.000 0.000 0.271 125 S C 1.644 176.262 174.600 0.031 0.000 1.362 125 S CA 0.289 58.505 58.200 0.026 0.000 1.010 125 S CB 0.128 63.342 63.200 0.023 0.000 0.865 125 S HN 0.567 nan 8.310 nan 0.000 0.543 126 S N 1.604 117.330 115.700 0.043 0.000 2.359 126 S HA -0.156 4.314 4.470 0.000 0.000 0.224 126 S C 1.581 176.197 174.600 0.027 0.000 1.035 126 S CA 0.884 59.111 58.200 0.045 0.000 1.018 126 S CB -0.463 62.761 63.200 0.041 0.000 0.876 126 S HN 0.746 nan 8.310 nan 0.000 0.448 127 E N 1.146 121.356 120.200 0.017 0.000 2.160 127 E HA -0.185 4.165 4.350 0.000 0.000 0.195 127 E C 2.121 178.720 176.600 -0.003 0.000 0.991 127 E CA 1.019 57.423 56.400 0.007 0.000 0.810 127 E CB -0.133 29.569 29.700 0.003 0.000 0.742 127 E HN 0.754 nan 8.360 nan 0.000 0.466 128 E N -0.185 120.010 120.200 -0.009 0.000 2.072 128 E HA -0.141 4.209 4.350 0.000 0.000 0.190 128 E C 1.915 178.503 176.600 -0.021 0.000 0.982 128 E CA 0.309 56.691 56.400 -0.030 0.000 0.803 128 E CB 0.173 29.840 29.700 -0.056 0.000 0.755 128 E HN 0.085 nan 8.360 nan 0.000 0.453 129 L N 1.167 122.393 121.223 0.005 0.000 2.275 129 L HA -0.121 4.219 4.340 0.000 0.000 0.215 129 L C 2.166 179.051 176.870 0.025 0.000 1.119 129 L CA 1.495 56.355 54.840 0.033 0.000 0.790 129 L CB -0.923 41.184 42.059 0.080 0.000 0.919 129 L HN 0.241 nan 8.230 nan 0.000 0.443 130 Q N -0.979 118.830 119.800 0.015 0.000 2.083 130 Q HA -0.056 4.284 4.340 0.000 0.000 0.198 130 Q C 2.103 178.105 176.000 0.003 0.000 0.969 130 Q CA 1.472 57.281 55.803 0.010 0.000 0.838 130 Q CB -0.066 28.676 28.738 0.008 0.000 0.900 130 Q HN 0.509 nan 8.270 nan 0.000 0.436 131 A N 0.738 123.555 122.820 -0.005 0.000 2.235 131 A HA -0.069 4.251 4.320 0.000 0.000 0.208 131 A C 0.605 178.182 177.584 -0.011 0.000 1.172 131 A CA 0.758 52.788 52.037 -0.012 0.000 0.786 131 A CB -0.238 18.749 19.000 -0.021 0.000 0.804 131 A HN 0.581 nan 8.150 nan 0.000 0.479 132 N N -1.488 117.208 118.700 -0.005 0.000 2.815 132 N HA -0.168 4.572 4.740 0.000 0.000 0.248 132 N C -0.181 175.320 175.510 -0.014 0.000 1.110 132 N CA 1.467 54.516 53.050 -0.002 0.000 0.699 132 N CB -1.563 36.924 38.487 -0.000 0.000 1.040 132 N HN 0.846 nan 8.380 nan 0.000 0.555 133 K N -1.281 119.101 120.400 -0.030 0.000 2.349 133 K HA 0.919 5.239 4.320 0.000 0.000 0.243 133 K C -1.139 175.408 176.600 -0.089 0.000 1.058 133 K CA -0.616 55.637 56.287 -0.056 0.000 0.871 133 K CB 1.911 34.370 32.500 -0.069 0.000 1.337 133 K HN 0.250 nan 8.250 nan 0.000 0.469 134 A N 0.585 123.319 122.820 -0.144 0.000 2.512 134 A HA 0.510 4.830 4.320 0.000 0.000 0.294 134 A C -1.469 175.925 177.584 -0.317 0.000 1.054 134 A CA -0.657 51.223 52.037 -0.262 0.000 0.756 134 A CB 1.835 20.643 19.000 -0.321 0.000 1.293 134 A HN 0.553 nan 8.150 nan 0.000 0.395 135 T N 3.326 117.674 114.554 -0.344 0.000 2.985 135 T HA 0.505 4.855 4.350 0.000 0.000 0.315 135 T C -0.651 173.864 174.700 -0.307 0.000 1.001 135 T CA -0.263 61.654 62.100 -0.305 0.000 1.016 135 T CB 0.331 69.044 68.868 -0.259 0.000 0.993 135 T HN 0.460 nan 8.240 nan 0.000 0.454 136 L N 2.995 124.007 121.223 -0.352 0.000 2.350 136 L HA 0.678 5.018 4.340 0.000 0.000 0.275 136 L C 0.027 176.954 176.870 0.096 0.000 1.099 136 L CA -0.549 54.200 54.840 -0.152 0.000 0.808 136 L CB 0.777 42.735 42.059 -0.167 0.000 1.149 136 L HN 0.312 nan 8.230 nan 0.000 0.442 137 V N 1.282 121.342 119.914 0.243 0.000 2.588 137 V HA 0.318 4.438 4.120 0.000 0.000 0.304 137 V C -0.778 175.524 176.094 0.347 0.000 1.042 137 V CA -0.627 61.845 62.300 0.286 0.000 0.877 137 V CB 1.976 33.830 31.823 0.052 0.000 0.996 137 V HN 0.901 nan 8.190 nan 0.000 0.425 138 c N 7.110 125.905 118.600 0.325 0.000 2.239 138 c HA 0.678 5.248 4.570 0.000 0.000 0.323 138 c C -0.242 173.883 174.090 0.058 0.000 1.205 138 c CA -0.640 55.754 56.329 0.108 0.000 1.584 138 c CB -0.290 42.094 42.510 -0.210 0.000 2.201 138 c HN 0.805 nan 8.230 nan 0.000 0.475 139 L N 7.775 129.038 121.223 0.067 0.000 2.276 139 L HA 0.658 4.998 4.340 0.000 0.000 0.286 139 L C -0.551 176.303 176.870 -0.026 0.000 1.061 139 L CA 0.267 55.119 54.840 0.020 0.000 0.807 139 L CB 0.721 42.791 42.059 0.019 0.000 1.177 139 L HN 0.589 nan 8.230 nan 0.000 0.429 140 I N 4.362 124.887 120.570 -0.076 0.000 2.377 140 I HA 0.619 4.789 4.170 0.000 0.000 0.293 140 I C 0.187 176.249 176.117 -0.092 0.000 0.987 140 I CA 0.298 61.458 61.300 -0.234 0.000 1.185 140 I CB 1.675 39.389 38.000 -0.478 0.000 1.341 140 I HN 0.558 nan 8.210 nan 0.000 0.455 141 S N 2.423 118.069 115.700 -0.090 0.000 2.596 141 S HA 0.412 4.882 4.470 0.000 0.000 0.270 141 S C -0.813 173.950 174.600 0.271 0.000 1.155 141 S CA -0.629 57.681 58.200 0.184 0.000 0.827 141 S CB 1.401 64.677 63.200 0.125 0.000 1.130 141 S HN 0.731 nan 8.310 nan 0.000 0.467 142 D N 0.386 121.002 120.400 0.360 0.000 2.800 142 D HA -0.141 4.499 4.640 0.000 0.000 0.232 142 D C -0.655 175.850 176.300 0.343 0.000 1.137 142 D CA 1.472 55.634 54.000 0.271 0.000 0.718 142 D CB -1.229 39.659 40.800 0.147 0.000 1.084 142 D HN 0.331 nan 8.370 nan 0.000 0.432 143 F N -0.951 119.045 119.950 0.076 0.000 2.575 143 F HA 0.799 5.326 4.527 0.000 0.000 0.330 143 F C -0.592 175.358 175.800 0.249 0.000 1.056 143 F CA -1.965 56.050 58.000 0.025 0.000 0.964 143 F CB 1.070 39.919 39.000 -0.253 0.000 1.258 143 F HN -0.078 nan 8.300 nan 0.000 0.484 144 Y N 1.818 122.165 120.300 0.079 0.000 2.519 144 Y HA 0.672 5.222 4.550 0.000 0.000 0.336 144 Y C -3.289 172.712 175.900 0.168 0.000 1.089 144 Y CA -2.493 55.653 58.100 0.077 0.000 1.025 144 Y CB 2.538 41.123 38.460 0.209 0.000 1.318 144 Y HN 0.551 nan 8.280 nan 0.000 0.452 145 P HA 0.275 nan 4.420 nan 0.000 0.278 145 P C -0.184 176.575 177.300 -0.902 0.000 1.266 145 P CA -0.319 62.261 63.100 -0.868 0.000 0.807 145 P CB 1.295 32.536 31.700 -0.765 0.000 1.094 146 G N -0.103 107.749 108.800 -1.580 0.000 3.316 146 G HA2 0.424 4.384 3.960 0.000 0.000 0.255 146 G HA3 0.424 4.384 3.960 0.000 0.000 0.255 146 G C -0.036 174.629 174.900 -0.391 0.000 0.880 146 G CA -0.176 44.161 45.100 -1.271 0.000 1.956 146 G HN 0.659 nan 8.290 nan 0.000 0.634 147 A N 0.817 123.544 122.820 -0.156 0.000 2.375 147 A HA 0.692 5.012 4.320 0.000 0.000 0.291 147 A C -0.587 177.082 177.584 0.142 0.000 1.160 147 A CA -0.576 51.454 52.037 -0.011 0.000 0.747 147 A CB 1.430 20.385 19.000 -0.075 0.000 1.170 147 A HN 1.090 nan 8.150 nan 0.000 0.458 148 V N 0.237 120.243 119.914 0.153 0.000 2.686 148 V HA 0.753 4.873 4.120 0.000 0.000 0.306 148 V C -0.074 176.044 176.094 0.039 0.000 1.065 148 V CA -0.650 61.727 62.300 0.129 0.000 0.894 148 V CB 1.129 32.990 31.823 0.064 0.000 1.004 148 V HN 0.682 nan 8.190 nan 0.000 0.424 149 T N 3.445 118.006 114.554 0.012 0.000 2.897 149 T HA 0.636 4.986 4.350 0.000 0.000 0.294 149 T C -0.124 174.545 174.700 -0.051 0.000 1.004 149 T CA -0.358 61.734 62.100 -0.014 0.000 1.106 149 T CB 1.422 70.282 68.868 -0.014 0.000 0.949 149 T HN 0.853 nan 8.240 nan 0.000 0.520 150 V N 1.486 121.369 119.914 -0.052 0.000 2.488 150 V HA 0.747 4.867 4.120 0.000 0.000 0.293 150 V C -0.116 175.930 176.094 -0.081 0.000 1.027 150 V CA -1.013 61.222 62.300 -0.108 0.000 0.862 150 V CB 1.026 32.790 31.823 -0.099 0.000 1.008 150 V HN 1.147 nan 8.190 nan 0.000 0.428 151 A N 3.883 126.619 122.820 -0.140 0.000 2.380 151 A HA 0.968 5.288 4.320 0.000 0.000 0.315 151 A C -1.767 175.740 177.584 -0.128 0.000 1.101 151 A CA -0.586 51.425 52.037 -0.043 0.000 0.771 151 A CB 1.370 20.364 19.000 -0.010 0.000 1.287 151 A HN 0.748 nan 8.150 nan 0.000 0.436 152 W N 0.962 122.279 121.300 0.027 0.000 2.632 152 W HA 0.601 5.261 4.660 -0.000 0.000 0.328 152 W C -0.177 176.367 176.519 0.043 0.000 1.044 152 W CA -0.319 57.059 57.345 0.055 0.000 1.225 152 W CB 1.941 31.452 29.460 0.085 0.000 1.396 152 W HN 0.519 nan 8.180 nan 0.000 0.499 153 K N 2.356 122.939 120.400 0.306 0.000 2.274 153 K HA 0.728 5.048 4.320 0.000 0.000 0.262 153 K C -0.541 176.140 176.600 0.136 0.000 0.961 153 K CA -0.935 55.444 56.287 0.154 0.000 0.833 153 K CB 1.878 34.421 32.500 0.072 0.000 1.102 153 K HN 0.463 nan 8.250 nan 0.000 0.436 154 A N 3.653 126.452 122.820 -0.035 0.000 2.341 154 A HA 0.227 4.547 4.320 0.000 0.000 0.326 154 A C -0.493 176.869 177.584 -0.370 0.000 1.402 154 A CA -0.387 51.425 52.037 -0.374 0.000 0.957 154 A CB -0.108 18.567 19.000 -0.542 0.000 1.151 154 A HN 0.921 nan 8.150 nan 0.000 0.533 155 D N 2.208 122.441 120.400 -0.280 0.000 2.746 155 D HA -0.220 4.420 4.640 0.000 0.000 0.241 155 D C 1.233 177.460 176.300 -0.121 0.000 1.140 155 D CA 2.048 55.938 54.000 -0.184 0.000 0.707 155 D CB -1.186 39.474 40.800 -0.233 0.000 1.034 155 D HN 1.645 nan 8.370 nan 0.000 0.423 156 G N -0.238 108.521 108.800 -0.068 0.000 4.148 156 G HA2 -0.406 3.554 3.960 0.000 0.000 0.221 156 G HA3 -0.406 3.554 3.960 0.000 0.000 0.221 156 G C 0.522 175.401 174.900 -0.034 0.000 1.373 156 G CA 0.543 45.622 45.100 -0.036 0.000 0.940 156 G HN 0.738 nan 8.290 nan 0.000 0.610 157 S N 4.693 120.355 115.700 -0.064 0.000 2.784 157 S HA 0.368 4.838 4.470 0.000 0.000 0.322 157 S C -1.872 172.713 174.600 -0.025 0.000 1.234 157 S CA 0.283 58.451 58.200 -0.053 0.000 1.064 157 S CB 0.875 64.025 63.200 -0.083 0.000 0.787 157 S HN 0.606 nan 8.310 nan 0.000 0.506 158 P HA 0.051 nan 4.420 nan 0.000 0.264 158 P C -0.468 176.865 177.300 0.055 0.000 1.193 158 P CA -0.024 63.104 63.100 0.046 0.000 0.763 158 P CB 0.503 32.227 31.700 0.040 0.000 0.810 159 V N 5.127 125.106 119.914 0.108 0.000 2.370 159 V HA 0.288 4.408 4.120 0.000 0.000 0.283 159 V C 0.316 176.475 176.094 0.109 0.000 1.023 159 V CA -0.251 62.110 62.300 0.102 0.000 0.857 159 V CB 0.753 32.649 31.823 0.122 0.000 0.985 159 V HN 0.451 nan 8.190 nan 0.000 0.443 160 K N 5.294 125.733 120.400 0.066 0.000 3.146 160 K HA 0.612 4.932 4.320 0.000 0.000 0.168 160 K C 0.012 176.626 176.600 0.024 0.000 1.075 160 K CA 0.465 56.784 56.287 0.053 0.000 0.843 160 K CB 1.178 33.708 32.500 0.049 0.000 1.002 160 K HN 0.784 nan 8.250 nan 0.000 0.597 161 A N -0.544 122.280 122.820 0.006 0.000 2.736 161 A HA 0.321 4.641 4.320 0.000 0.000 0.222 161 A C 0.659 178.229 177.584 -0.024 0.000 1.267 161 A CA 0.334 52.370 52.037 -0.002 0.000 1.026 161 A CB 0.840 19.850 19.000 0.018 0.000 1.281 161 A HN 0.371 nan 8.150 nan 0.000 0.577 162 G N -0.251 108.512 108.800 -0.062 0.000 5.103 162 G HA2 0.450 4.410 3.960 0.000 0.000 0.233 162 G HA3 0.450 4.410 3.960 0.000 0.000 0.233 162 G C -0.403 174.393 174.900 -0.173 0.000 0.910 162 G CA 0.281 45.327 45.100 -0.090 0.000 0.763 162 G HN 0.291 nan 8.290 nan 0.000 0.290 163 V N 0.317 120.129 119.914 -0.169 0.000 2.716 163 V HA 0.769 4.889 4.120 0.000 0.000 0.304 163 V C -0.338 175.620 176.094 -0.227 0.000 1.053 163 V CA -0.501 61.672 62.300 -0.212 0.000 0.984 163 V CB 1.888 33.679 31.823 -0.053 0.000 1.021 163 V HN 0.216 nan 8.190 nan 0.000 0.467 164 E N 1.354 121.369 120.200 -0.309 0.000 2.551 164 E HA 0.334 4.684 4.350 0.000 0.000 0.321 164 E C -0.633 175.796 176.600 -0.284 0.000 0.975 164 E CA -0.242 55.881 56.400 -0.461 0.000 0.784 164 E CB 1.141 30.203 29.700 -1.064 0.000 1.493 164 E HN 0.765 nan 8.360 nan 0.000 0.385 165 T N 1.191 115.696 114.554 -0.082 0.000 2.849 165 T HA 0.571 4.921 4.350 0.000 0.000 0.284 165 T C 0.035 174.738 174.700 0.004 0.000 1.004 165 T CA -0.383 61.720 62.100 0.005 0.000 1.021 165 T CB 1.281 70.170 68.868 0.034 0.000 1.013 165 T HN 0.266 nan 8.240 nan 0.000 0.527 166 T N 1.919 116.502 114.554 0.047 0.000 2.900 166 T HA 0.430 4.780 4.350 0.000 0.000 0.295 166 T C -0.421 174.327 174.700 0.079 0.000 1.044 166 T CA -1.011 61.128 62.100 0.066 0.000 0.995 166 T CB 1.283 70.205 68.868 0.090 0.000 1.072 166 T HN 0.634 nan 8.240 nan 0.000 0.473 167 K N 3.168 123.614 120.400 0.077 0.000 2.237 167 K HA 0.373 4.693 4.320 0.000 0.000 0.270 167 K C -2.746 173.920 176.600 0.109 0.000 1.015 167 K CA -1.390 54.948 56.287 0.085 0.000 0.949 167 K CB 0.145 32.690 32.500 0.075 0.000 0.976 167 K HN 0.180 nan 8.250 nan 0.000 0.472 168 P HA 0.033 nan 4.420 nan 0.000 0.269 168 P C -0.658 176.735 177.300 0.155 0.000 1.211 168 P CA 0.058 63.254 63.100 0.160 0.000 0.781 168 P CB 0.572 32.328 31.700 0.093 0.000 0.877 169 S N 0.214 116.013 115.700 0.164 0.000 2.798 169 S HA 0.594 5.064 4.470 0.000 0.000 0.312 169 S C -0.424 174.229 174.600 0.088 0.000 1.122 169 S CA -0.729 57.538 58.200 0.112 0.000 0.949 169 S CB 1.209 64.454 63.200 0.074 0.000 1.235 169 S HN 0.379 nan 8.310 nan 0.000 0.552 170 K N 1.293 121.667 120.400 -0.042 0.000 2.463 170 K HA 0.359 4.679 4.320 0.000 0.000 0.255 170 K C -1.100 175.434 176.600 -0.110 0.000 0.942 170 K CA -0.408 55.747 56.287 -0.221 0.000 0.814 170 K CB 0.784 33.093 32.500 -0.319 0.000 1.122 170 K HN 0.558 nan 8.250 nan 0.000 0.425 171 Q N 1.726 121.473 119.800 -0.088 0.000 2.260 171 Q HA 0.218 4.558 4.340 0.000 0.000 0.242 171 Q C 0.584 176.557 176.000 -0.046 0.000 0.932 171 Q CA -0.648 55.137 55.803 -0.029 0.000 0.891 171 Q CB 1.422 30.169 28.738 0.015 0.000 1.222 171 Q HN 0.641 nan 8.270 nan 0.000 0.453 172 S N 1.632 117.317 115.700 -0.025 0.000 2.440 172 S HA -0.165 4.305 4.470 0.000 0.000 0.240 172 S C 1.363 175.945 174.600 -0.030 0.000 1.014 172 S CA 1.496 59.680 58.200 -0.027 0.000 0.980 172 S CB -0.281 62.911 63.200 -0.013 0.000 0.775 172 S HN 0.733 nan 8.310 nan 0.000 0.499 173 N N 1.182 119.867 118.700 -0.025 0.000 2.467 173 N HA -0.033 4.707 4.740 0.000 0.000 0.184 173 N C 0.180 175.664 175.510 -0.043 0.000 1.106 173 N CA 0.511 53.548 53.050 -0.022 0.000 0.892 173 N CB -0.728 37.758 38.487 -0.001 0.000 0.969 173 N HN 0.472 nan 8.380 nan 0.000 0.454 174 N N -0.832 117.825 118.700 -0.071 0.000 2.967 174 N HA -0.130 4.610 4.740 0.000 0.000 0.241 174 N C -0.893 174.531 175.510 -0.143 0.000 0.983 174 N CA 0.710 53.691 53.050 -0.114 0.000 0.918 174 N CB -0.573 37.858 38.487 -0.093 0.000 1.109 174 N HN 0.521 nan 8.380 nan 0.000 0.567 175 K N -0.473 119.870 120.400 -0.095 0.000 2.400 175 K HA 0.603 4.923 4.320 0.000 0.000 0.249 175 K C -0.700 175.868 176.600 -0.054 0.000 1.069 175 K CA -0.467 55.811 56.287 -0.015 0.000 0.965 175 K CB 0.612 33.161 32.500 0.082 0.000 1.365 175 K HN -0.051 nan 8.250 nan 0.000 0.539 176 Y N -0.899 119.321 120.300 -0.134 0.000 2.662 176 Y HA 0.678 5.228 4.550 -0.000 0.000 0.335 176 Y C -0.640 175.227 175.900 -0.056 0.000 1.066 176 Y CA -1.141 56.793 58.100 -0.277 0.000 1.116 176 Y CB 2.186 40.248 38.460 -0.664 0.000 1.308 176 Y HN 0.692 nan 8.280 nan 0.000 0.502 177 A N 0.262 123.246 122.820 0.272 0.000 2.547 177 A HA 0.938 5.258 4.320 0.000 0.000 0.297 177 A C -1.568 176.269 177.584 0.422 0.000 1.056 177 A CA -0.077 52.259 52.037 0.498 0.000 0.688 177 A CB 1.182 20.337 19.000 0.259 0.000 1.282 177 A HN 1.210 nan 8.150 nan 0.000 0.400 178 A N 0.440 123.502 122.820 0.402 0.000 2.567 178 A HA 1.015 5.335 4.320 0.000 0.000 0.289 178 A C -0.431 177.219 177.584 0.110 0.000 1.177 178 A CA -0.051 52.130 52.037 0.240 0.000 0.694 178 A CB 1.255 20.438 19.000 0.304 0.000 1.292 178 A HN 2.515 nan 8.150 nan 0.000 0.425 179 S N -0.345 115.408 115.700 0.089 0.000 2.288 179 S HA 0.474 4.944 4.470 0.000 0.000 0.258 179 S C -0.635 174.041 174.600 0.127 0.000 0.919 179 S CA 0.213 58.460 58.200 0.078 0.000 1.010 179 S CB 0.276 63.517 63.200 0.069 0.000 1.231 179 S HN 1.737 nan 8.310 nan 0.000 0.403 180 S N 2.006 117.787 115.700 0.136 0.000 2.632 180 S HA 0.828 5.298 4.470 0.000 0.000 0.267 180 S C -0.345 174.516 174.600 0.434 0.000 1.276 180 S CA -0.236 58.104 58.200 0.233 0.000 0.998 180 S CB 0.302 63.665 63.200 0.271 0.000 0.953 180 S HN 1.277 nan 8.310 nan 0.000 0.547 181 Y N 0.827 121.313 120.300 0.310 0.000 2.705 181 Y HA 0.803 5.353 4.550 0.000 0.000 0.332 181 Y C -1.396 174.423 175.900 -0.134 0.000 1.157 181 Y CA -1.478 56.724 58.100 0.171 0.000 1.091 181 Y CB 1.112 39.588 38.460 0.028 0.000 1.301 181 Y HN 0.558 nan 8.280 nan 0.000 0.488 182 L N 2.495 123.670 121.223 -0.080 0.000 2.611 182 L HA 0.382 4.722 4.340 0.000 0.000 0.263 182 L C -1.073 175.660 176.870 -0.227 0.000 0.969 182 L CA -0.411 54.154 54.840 -0.459 0.000 0.894 182 L CB 1.752 43.039 42.059 -1.287 0.000 1.229 182 L HN 0.915 nan 8.230 nan 0.000 0.416 183 S N 4.308 119.969 115.700 -0.066 0.000 2.537 183 S HA 0.828 5.298 4.470 0.000 0.000 0.275 183 S C -0.538 173.989 174.600 -0.121 0.000 1.272 183 S CA -0.245 57.911 58.200 -0.072 0.000 1.050 183 S CB 0.522 63.737 63.200 0.026 0.000 0.961 183 S HN 0.429 nan 8.310 nan 0.000 0.496 184 L N 2.712 123.850 121.223 -0.143 0.000 2.502 184 L HA 0.688 5.028 4.340 0.000 0.000 0.253 184 L C -0.434 176.389 176.870 -0.079 0.000 1.070 184 L CA -0.918 53.861 54.840 -0.102 0.000 0.871 184 L CB 1.468 43.450 42.059 -0.127 0.000 1.487 184 L HN 0.514 nan 8.230 nan 0.000 0.408 185 T N -2.173 112.364 114.554 -0.028 0.000 2.887 185 T HA 0.452 4.802 4.350 0.000 0.000 0.288 185 T C -2.318 172.409 174.700 0.045 0.000 1.021 185 T CA -1.323 60.773 62.100 -0.006 0.000 1.000 185 T CB 2.018 70.883 68.868 -0.004 0.000 1.034 185 T HN 0.359 nan 8.240 nan 0.000 0.467 186 P HA -0.111 nan 4.420 nan 0.000 0.219 186 P C 1.478 178.870 177.300 0.153 0.000 1.146 186 P CA 0.778 63.980 63.100 0.170 0.000 0.808 186 P CB 0.308 32.094 31.700 0.144 0.000 0.779 187 E N 0.338 120.583 120.200 0.074 0.000 2.081 187 E HA -0.348 4.002 4.350 0.000 0.000 0.235 187 E C 1.947 178.558 176.600 0.018 0.000 1.043 187 E CA 1.846 58.265 56.400 0.031 0.000 0.924 187 E CB -0.545 29.161 29.700 0.011 0.000 0.821 187 E HN 0.234 nan 8.360 nan 0.000 0.517 188 Q N -0.485 119.322 119.800 0.011 0.000 2.291 188 Q HA -0.176 4.164 4.340 0.000 0.000 0.206 188 Q C 1.880 177.933 176.000 0.087 0.000 0.976 188 Q CA 1.230 56.983 55.803 -0.083 0.000 0.875 188 Q CB -0.286 28.415 28.738 -0.062 0.000 0.927 188 Q HN 0.626 nan 8.270 nan 0.000 0.450 189 W N 1.017 122.316 121.300 -0.000 0.000 2.381 189 W HA -0.161 4.499 4.660 0.000 0.000 0.301 189 W C 1.619 178.205 176.519 0.112 0.000 1.205 189 W CA 0.702 58.068 57.345 0.034 0.000 1.285 189 W CB 0.116 29.517 29.460 -0.098 0.000 1.133 189 W HN -0.100 nan 8.180 nan 0.000 0.521 190 K N 0.908 121.214 120.400 -0.157 0.000 2.365 190 K HA -0.077 4.243 4.320 0.000 0.000 0.197 190 K C 1.803 178.307 176.600 -0.160 0.000 1.042 190 K CA 1.394 57.516 56.287 -0.275 0.000 0.987 190 K CB -0.142 32.275 32.500 -0.140 0.000 0.779 190 K HN 0.207 nan 8.250 nan 0.000 0.484 191 S N -0.068 115.569 115.700 -0.104 0.000 2.575 191 S HA 0.148 4.618 4.470 0.000 0.000 0.237 191 S C -0.095 174.466 174.600 -0.065 0.000 0.975 191 S CA -0.629 57.515 58.200 -0.093 0.000 0.960 191 S CB -0.038 63.100 63.200 -0.102 0.000 0.822 191 S HN 0.068 nan 8.310 nan 0.000 0.472 192 H N 0.969 120.042 119.070 0.004 0.000 2.690 192 H HA 0.574 5.130 4.556 -0.000 0.000 0.368 192 H C 0.425 175.707 175.328 -0.077 0.000 1.150 192 H CA -0.950 55.065 56.048 -0.055 0.000 1.174 192 H CB 1.569 31.221 29.762 -0.182 0.000 1.684 192 H HN 0.014 nan 8.280 nan 0.000 0.538 193 R N 0.640 121.163 120.500 0.039 0.000 2.173 193 R HA 0.112 4.452 4.340 0.000 0.000 0.208 193 R C 0.145 176.448 176.300 0.005 0.000 1.035 193 R CA 0.256 56.349 56.100 -0.013 0.000 1.004 193 R CB -0.018 30.270 30.300 -0.020 0.000 0.917 193 R HN 0.583 nan 8.270 nan 0.000 0.462 194 S N -1.218 114.489 115.700 0.011 0.000 2.596 194 S HA 0.665 5.135 4.470 0.000 0.000 0.270 194 S C -1.354 173.289 174.600 0.072 0.000 1.155 194 S CA -0.909 57.355 58.200 0.107 0.000 0.827 194 S CB 1.739 64.977 63.200 0.064 0.000 1.130 194 S HN 0.089 nan 8.310 nan 0.000 0.467 195 Y N 0.749 121.199 120.300 0.250 0.000 2.361 195 Y HA 0.617 5.167 4.550 -0.000 0.000 0.328 195 Y C 0.000 176.078 175.900 0.296 0.000 1.044 195 Y CA -0.395 57.895 58.100 0.317 0.000 1.085 195 Y CB 2.452 41.184 38.460 0.452 0.000 1.194 195 Y HN 1.022 nan 8.280 nan 0.000 0.438 196 S N 0.928 116.859 115.700 0.384 0.000 2.600 196 S HA 0.736 5.206 4.470 0.000 0.000 0.300 196 S C -1.103 173.568 174.600 0.118 0.000 1.087 196 S CA -0.843 57.489 58.200 0.219 0.000 0.965 196 S CB 1.939 65.198 63.200 0.098 0.000 1.089 196 S HN 0.737 nan 8.310 nan 0.000 0.496 197 c N 2.516 121.013 118.600 -0.172 0.000 2.379 197 c HA 0.782 5.352 4.570 0.000 0.000 0.323 197 c C -0.874 173.015 174.090 -0.335 0.000 1.262 197 c CA -0.198 55.775 56.329 -0.594 0.000 1.581 197 c CB 0.330 42.342 42.510 -0.830 0.000 2.221 197 c HN 1.031 nan 8.230 nan 0.000 0.497 198 Q N 4.450 124.053 119.800 -0.329 0.000 2.323 198 Q HA 0.743 5.083 4.340 0.000 0.000 0.271 198 Q C -1.114 174.767 176.000 -0.199 0.000 1.048 198 Q CA -0.699 54.986 55.803 -0.197 0.000 0.792 198 Q CB 1.747 30.417 28.738 -0.113 0.000 1.280 198 Q HN 0.740 nan 8.270 nan 0.000 0.441 199 V N -0.539 119.275 119.914 -0.167 0.000 2.656 199 V HA 0.775 4.895 4.120 0.000 0.000 0.307 199 V C -0.719 175.321 176.094 -0.090 0.000 1.051 199 V CA -0.306 61.903 62.300 -0.152 0.000 0.893 199 V CB 1.859 33.553 31.823 -0.215 0.000 0.999 199 V HN 0.864 nan 8.190 nan 0.000 0.426 200 T N 4.601 119.124 114.554 -0.052 0.000 2.824 200 T HA 0.609 4.959 4.350 0.000 0.000 0.280 200 T C -0.428 174.317 174.700 0.075 0.000 0.995 200 T CA -0.140 61.958 62.100 -0.002 0.000 1.009 200 T CB 1.162 70.023 68.868 -0.011 0.000 0.955 200 T HN 0.977 nan 8.240 nan 0.000 0.452 201 H N 1.027 120.067 119.070 -0.051 0.000 4.103 201 H HA 0.365 4.921 4.556 0.000 0.000 0.392 201 H C -0.718 174.592 175.328 -0.030 0.000 1.559 201 H CA -0.761 55.269 56.048 -0.031 0.000 1.154 201 H CB 1.341 31.095 29.762 -0.013 0.000 1.139 201 H HN 0.522 nan 8.280 nan 0.000 0.766 202 E N 0.413 120.406 120.200 -0.346 0.000 1.963 202 E HA 0.234 4.584 4.350 0.000 0.000 0.274 202 E C -0.238 176.313 176.600 -0.082 0.000 1.061 202 E CA 0.197 56.442 56.400 -0.259 0.000 0.847 202 E CB 0.688 30.180 29.700 -0.348 0.000 1.083 202 E HN 0.845 nan 8.360 nan 0.000 0.402 203 G N 3.100 111.866 108.800 -0.056 0.000 2.314 203 G HA2 -0.270 3.690 3.960 0.000 0.000 0.292 203 G HA3 -0.270 3.690 3.960 0.000 0.000 0.292 203 G C -0.220 174.681 174.900 0.001 0.000 1.059 203 G CA 0.401 45.486 45.100 -0.025 0.000 0.982 203 G HN 0.411 nan 8.290 nan 0.000 0.505 204 S N -1.032 114.676 115.700 0.013 0.000 2.582 204 S HA 0.632 5.102 4.470 0.000 0.000 0.287 204 S C -0.306 174.303 174.600 0.015 0.000 1.146 204 S CA -0.309 57.905 58.200 0.023 0.000 0.941 204 S CB 2.003 65.233 63.200 0.049 0.000 1.115 204 S HN 0.679 nan 8.310 nan 0.000 0.458 205 T N 1.876 116.427 114.554 -0.005 0.000 2.888 205 T HA 0.745 5.095 4.350 0.000 0.000 0.284 205 T C -0.576 174.104 174.700 -0.033 0.000 1.017 205 T CA -0.710 61.377 62.100 -0.022 0.000 1.022 205 T CB 1.540 70.393 68.868 -0.025 0.000 1.013 205 T HN 0.403 nan 8.240 nan 0.000 0.465 206 V N 2.038 121.918 119.914 -0.056 0.000 2.638 206 V HA 0.521 4.641 4.120 0.000 0.000 0.306 206 V C -0.400 175.646 176.094 -0.081 0.000 1.052 206 V CA -0.767 61.494 62.300 -0.064 0.000 0.885 206 V CB 1.876 33.653 31.823 -0.075 0.000 0.999 206 V HN 0.935 nan 8.190 nan 0.000 0.424 207 E N 4.198 124.360 120.200 -0.062 0.000 2.216 207 E HA 0.497 4.847 4.350 0.000 0.000 0.260 207 E C -1.208 175.365 176.600 -0.045 0.000 0.880 207 E CA -0.674 55.688 56.400 -0.063 0.000 0.765 207 E CB 1.486 31.162 29.700 -0.041 0.000 1.174 207 E HN 0.608 nan 8.360 nan 0.000 0.417 208 K N 2.290 122.658 120.400 -0.053 0.000 2.259 208 K HA 0.464 4.784 4.320 0.000 0.000 0.252 208 K C -0.818 175.795 176.600 0.021 0.000 0.936 208 K CA -0.711 55.564 56.287 -0.019 0.000 0.810 208 K CB 2.213 34.696 32.500 -0.029 0.000 1.143 208 K HN 0.400 nan 8.250 nan 0.000 0.427 209 T N 0.612 115.198 114.554 0.053 0.000 2.940 209 T HA 0.528 4.878 4.350 0.000 0.000 0.288 209 T C -0.770 174.016 174.700 0.143 0.000 1.033 209 T CA -0.733 61.433 62.100 0.110 0.000 1.033 209 T CB 1.806 70.728 68.868 0.089 0.000 1.079 209 T HN 0.179 nan 8.240 nan 0.000 0.496 210 V N 0.895 120.951 119.914 0.236 0.000 2.808 210 V HA 0.831 4.951 4.120 0.000 0.000 0.308 210 V C -0.813 175.510 176.094 0.381 0.000 1.099 210 V CA -0.706 61.772 62.300 0.295 0.000 0.920 210 V CB 1.901 33.922 31.823 0.329 0.000 1.014 210 V HN 1.211 nan 8.190 nan 0.000 0.425 211 A N 5.949 128.942 122.820 0.290 0.000 2.515 211 A HA 1.058 5.378 4.320 0.000 0.000 0.296 211 A C -2.949 174.662 177.584 0.045 0.000 1.094 211 A CA -1.402 50.714 52.037 0.132 0.000 0.718 211 A CB 2.080 21.113 19.000 0.055 0.000 1.307 211 A HN 0.603 nan 8.150 nan 0.000 0.408 212 P HA 0.511 nan 4.420 nan 0.000 0.278 212 P C 0.141 177.373 177.300 -0.112 0.000 1.266 212 P CA 0.187 63.096 63.100 -0.319 0.000 0.807 212 P CB 1.567 32.709 31.700 -0.931 0.000 1.094 213 T N -2.973 111.562 114.554 -0.033 0.000 2.206 213 T HA 0.336 4.686 4.350 0.000 0.000 0.168 213 T C -0.161 174.534 174.700 -0.008 0.000 0.753 213 T CA -0.087 62.011 62.100 -0.004 0.000 1.041 213 T CB -0.052 68.841 68.868 0.042 0.000 2.919 213 T HN 0.491 nan 8.240 nan 0.000 0.392 214 E N -0.437 119.779 120.200 0.026 0.000 2.463 214 E HA -0.091 4.259 4.350 0.000 0.000 0.365 214 E C 0.802 177.415 176.600 0.022 0.000 0.965 214 E CA 0.270 56.686 56.400 0.027 0.000 1.126 214 E CB -1.746 27.959 29.700 0.009 0.000 1.299 214 E HN 0.760 nan 8.360 nan 0.000 0.424 215 C N -1.079 118.239 119.300 0.029 0.000 2.450 215 C HA 0.242 4.702 4.460 0.000 0.000 0.279 215 C C 1.290 176.293 174.990 0.021 0.000 1.335 215 C CA 0.489 59.521 59.018 0.024 0.000 1.749 215 C CB -0.708 27.049 27.740 0.030 0.000 1.963 215 C HN 0.376 nan 8.230 nan 0.000 0.501 216 S N 0.000 115.716 115.700 0.026 0.000 2.498 216 S HA 0.000 4.470 4.470 0.000 0.000 0.327 216 S CA 0.000 58.214 58.200 0.023 0.000 1.107 216 S CB 0.000 63.214 63.200 0.023 0.000 0.593 216 S HN 0.000 nan 8.310 nan 0.000 0.517