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 3bz4_1_A DATA FIRST_RESID 1 DATA SEQUENCE DIVMTQAAFS NPVTLGTSAS IScRSSSDGI TYLYWYLQKP GQSPHLLIYH DATA SEQUENCE LSNLASGVPD RFSSSGSGTD FTLRISRVEA EDVGIYYcAH NVELPRTFGG DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN R 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.274 176.300 -0.044 0.000 2.045 1 D CA 0.000 53.992 54.000 -0.013 0.000 0.868 1 D CB 0.000 40.801 40.800 0.002 0.000 0.688 2 I N 0.945 121.485 120.570 -0.049 0.000 2.545 2 I HA 0.445 4.611 4.170 -0.006 0.000 0.292 2 I C -0.429 175.698 176.117 0.016 0.000 1.040 2 I CA -1.127 60.124 61.300 -0.081 0.000 1.068 2 I CB 2.319 40.130 38.000 -0.315 0.000 1.251 2 I HN 0.021 nan 8.210 nan 0.000 0.424 3 V N 6.453 126.384 119.914 0.028 0.000 2.394 3 V HA 0.398 4.514 4.120 -0.006 0.000 0.282 3 V C 0.123 176.266 176.094 0.083 0.000 1.031 3 V CA -0.492 61.844 62.300 0.059 0.000 0.881 3 V CB 1.427 33.279 31.823 0.047 0.000 0.982 3 V HN 0.543 nan 8.190 nan 0.000 0.451 4 M N 3.957 123.623 119.600 0.110 0.000 2.129 4 M HA 0.417 4.893 4.480 -0.006 0.000 0.348 4 M C -0.160 176.214 176.300 0.125 0.000 1.116 4 M CA -0.151 55.227 55.300 0.129 0.000 1.022 4 M CB 1.136 33.813 32.600 0.128 0.000 1.599 4 M HN 0.518 nan 8.290 nan 0.000 0.449 5 T N 4.733 119.361 114.554 0.124 0.000 2.770 5 T HA 0.610 4.956 4.350 -0.006 0.000 0.283 5 T C -0.133 174.643 174.700 0.127 0.000 0.988 5 T CA -0.755 61.409 62.100 0.107 0.000 0.957 5 T CB 1.243 70.159 68.868 0.080 0.000 0.930 5 T HN 0.655 nan 8.240 nan 0.000 0.443 6 Q N 1.498 121.371 119.800 0.122 0.000 2.416 6 Q HA 0.794 5.130 4.340 -0.006 0.000 0.281 6 Q C -1.139 174.906 176.000 0.075 0.000 1.067 6 Q CA -1.448 54.435 55.803 0.133 0.000 0.809 6 Q CB 1.929 30.787 28.738 0.200 0.000 1.418 6 Q HN 0.600 nan 8.270 nan 0.000 0.411 7 A N 0.997 123.856 122.820 0.066 0.000 2.477 7 A HA 0.471 4.787 4.320 -0.006 0.000 0.246 7 A C 1.099 178.641 177.584 -0.070 0.000 1.078 7 A CA 0.334 52.383 52.037 0.019 0.000 0.770 7 A CB 0.305 19.336 19.000 0.052 0.000 1.011 7 A HN 0.998 nan 8.150 nan 0.000 0.494 8 A N 2.366 125.060 122.820 -0.210 0.000 1.972 8 A HA 0.254 4.570 4.320 -0.006 0.000 0.219 8 A C 0.388 177.517 177.584 -0.758 0.000 1.169 8 A CA 1.148 52.846 52.037 -0.565 0.000 0.635 8 A CB -0.346 18.138 19.000 -0.861 0.000 0.810 8 A HN 0.716 nan 8.150 nan 0.000 0.446 9 F N -1.678 118.300 119.950 0.046 0.000 2.620 9 F HA 0.574 5.097 4.527 -0.006 0.000 0.320 9 F C 0.404 176.228 175.800 0.040 0.000 1.069 9 F CA -0.614 57.412 58.000 0.043 0.000 0.953 9 F CB 1.787 40.808 39.000 0.034 0.000 1.322 9 F HN 0.021 nan 8.300 nan 0.000 0.479 10 S N 0.029 115.882 115.700 0.255 0.000 2.634 10 S HA 0.574 5.040 4.470 -0.006 0.000 0.296 10 S C -1.176 173.493 174.600 0.116 0.000 1.104 10 S CA -1.132 57.151 58.200 0.138 0.000 0.920 10 S CB 1.466 64.712 63.200 0.076 0.000 1.111 10 S HN 0.445 nan 8.310 nan 0.000 0.493 11 N N 2.450 121.193 118.700 0.071 0.000 2.412 11 N HA 0.280 5.016 4.740 -0.006 0.000 0.258 11 N C -2.635 172.910 175.510 0.058 0.000 1.236 11 N CA -0.965 52.117 53.050 0.054 0.000 0.882 11 N CB -0.463 38.044 38.487 0.033 0.000 1.066 11 N HN 0.453 nan 8.380 nan 0.000 0.465 12 P HA -0.008 nan 4.420 nan 0.000 0.264 12 P C -0.602 176.731 177.300 0.055 0.000 1.183 12 P CA 0.112 63.266 63.100 0.090 0.000 0.763 12 P CB 0.559 32.339 31.700 0.133 0.000 0.807 13 V N 3.795 123.732 119.914 0.039 0.000 2.495 13 V HA 0.240 4.356 4.120 -0.006 0.000 0.298 13 V C 0.465 176.553 176.094 -0.010 0.000 1.031 13 V CA -0.442 61.861 62.300 0.003 0.000 0.871 13 V CB 1.778 33.589 31.823 -0.019 0.000 0.988 13 V HN 0.482 nan 8.190 nan 0.000 0.432 14 T N 5.736 120.278 114.554 -0.021 0.000 2.930 14 T HA 0.319 4.665 4.350 -0.006 0.000 0.306 14 T C 0.278 174.951 174.700 -0.046 0.000 1.045 14 T CA -0.138 61.940 62.100 -0.037 0.000 1.134 14 T CB 0.274 69.123 68.868 -0.031 0.000 0.961 14 T HN 0.371 nan 8.240 nan 0.000 0.545 15 L N 2.613 123.803 121.223 -0.055 0.000 2.559 15 L HA 0.229 4.565 4.340 -0.006 0.000 0.282 15 L C 1.645 178.485 176.870 -0.050 0.000 1.232 15 L CA 0.739 55.547 54.840 -0.053 0.000 0.885 15 L CB -0.054 41.971 42.059 -0.056 0.000 1.131 15 L HN 1.093 nan 8.230 nan 0.000 0.498 16 G N 1.359 110.126 108.800 -0.054 0.000 2.176 16 G HA2 -0.274 3.683 3.960 -0.006 0.000 0.253 16 G HA3 -0.274 3.683 3.960 -0.006 0.000 0.253 16 G C 0.262 175.127 174.900 -0.059 0.000 0.979 16 G CA 0.323 45.390 45.100 -0.054 0.000 0.641 16 G HN 0.808 nan 8.290 nan 0.000 0.530 17 T N -1.482 113.034 114.554 -0.062 0.000 2.919 17 T HA 0.763 5.109 4.350 -0.006 0.000 0.282 17 T C 0.470 175.119 174.700 -0.085 0.000 1.020 17 T CA 0.567 62.629 62.100 -0.064 0.000 0.994 17 T CB 1.767 70.605 68.868 -0.050 0.000 1.180 17 T HN 1.496 nan 8.240 nan 0.000 0.566 18 S N 0.112 115.761 115.700 -0.086 0.000 2.554 18 S HA 0.723 5.189 4.470 -0.006 0.000 0.278 18 S C -0.055 174.478 174.600 -0.112 0.000 1.242 18 S CA -0.721 57.412 58.200 -0.112 0.000 1.051 18 S CB 0.591 63.731 63.200 -0.101 0.000 0.986 18 S HN 1.267 nan 8.310 nan 0.000 0.502 19 A N 1.641 124.369 122.820 -0.153 0.000 2.330 19 A HA 0.838 5.154 4.320 -0.006 0.000 0.329 19 A C -0.163 177.315 177.584 -0.177 0.000 1.135 19 A CA -0.847 51.099 52.037 -0.152 0.000 0.817 19 A CB 1.689 20.580 19.000 -0.181 0.000 1.269 19 A HN 1.060 nan 8.150 nan 0.000 0.469 20 S N 0.866 116.477 115.700 -0.149 0.000 2.736 20 S HA 0.621 5.088 4.470 -0.006 0.000 0.285 20 S C -1.181 173.342 174.600 -0.129 0.000 1.163 20 S CA -0.421 57.694 58.200 -0.142 0.000 1.025 20 S CB 0.081 63.231 63.200 -0.083 0.000 1.030 20 S HN 0.517 nan 8.310 nan 0.000 0.486 21 I N 3.576 124.030 120.570 -0.193 0.000 2.433 21 I HA 0.427 4.593 4.170 -0.006 0.000 0.292 21 I C 0.114 176.246 176.117 0.024 0.000 1.001 21 I CA -0.470 60.752 61.300 -0.130 0.000 1.119 21 I CB 2.229 40.058 38.000 -0.285 0.000 1.289 21 I HN 0.455 nan 8.210 nan 0.000 0.438 22 S N 4.151 119.953 115.700 0.170 0.000 2.638 22 S HA 0.648 5.114 4.470 -0.006 0.000 0.298 22 S C -0.893 173.959 174.600 0.419 0.000 1.111 22 S CA -0.559 57.808 58.200 0.278 0.000 1.027 22 S CB 2.135 65.425 63.200 0.151 0.000 1.064 22 S HN 0.761 nan 8.310 nan 0.000 0.525 23 c N 2.262 121.120 118.600 0.430 0.000 3.239 23 c HA 0.842 5.408 4.570 -0.006 0.000 0.317 23 c C -1.674 172.576 174.090 0.266 0.000 1.310 23 c CA -0.681 55.864 56.329 0.361 0.000 1.371 23 c CB 1.167 43.862 42.510 0.309 0.000 1.714 23 c HN 1.133 nan 8.230 nan 0.000 0.473 24 R N 2.232 122.848 120.500 0.194 0.000 2.774 24 R HA 0.851 5.187 4.340 -0.006 0.000 0.272 24 R C -1.112 175.298 176.300 0.184 0.000 1.000 24 R CA -0.266 55.863 56.100 0.049 0.000 0.906 24 R CB 1.669 31.945 30.300 -0.041 0.000 1.227 24 R HN 0.915 nan 8.270 nan 0.000 0.468 25 S N -0.350 115.451 115.700 0.168 0.000 2.600 25 S HA 0.248 4.714 4.470 -0.006 0.000 0.300 25 S C 0.576 175.218 174.600 0.069 0.000 1.087 25 S CA -0.357 57.950 58.200 0.180 0.000 0.965 25 S CB 1.820 65.195 63.200 0.291 0.000 1.089 25 S HN 0.775 nan 8.310 nan 0.000 0.496 26 S N 0.209 115.936 115.700 0.045 0.000 2.607 26 S HA 0.051 4.517 4.470 -0.006 0.000 0.224 26 S C 1.166 175.767 174.600 0.001 0.000 0.969 26 S CA 0.610 58.819 58.200 0.015 0.000 0.927 26 S CB -0.632 62.572 63.200 0.008 0.000 0.772 26 S HN 1.231 nan 8.310 nan 0.000 0.533 27 S N 0.644 116.382 115.700 0.064 0.000 2.546 27 S HA 0.047 4.513 4.470 -0.006 0.000 0.282 27 S C 0.907 175.532 174.600 0.042 0.000 1.074 27 S CA 0.317 58.542 58.200 0.042 0.000 1.254 27 S CB -0.443 62.773 63.200 0.027 0.000 1.103 27 S HN 0.477 nan 8.310 nan 0.000 0.589 28 D N 1.908 122.345 120.400 0.063 0.000 2.363 28 D HA 0.315 4.951 4.640 -0.006 0.000 0.226 28 D C 1.544 177.857 176.300 0.021 0.000 1.020 28 D CA 1.023 55.053 54.000 0.050 0.000 0.892 28 D CB -0.525 40.322 40.800 0.078 0.000 0.900 28 D HN 0.864 nan 8.370 nan 0.000 0.531 29 G N -0.124 108.686 108.800 0.017 0.000 2.194 29 G HA2 -0.253 3.704 3.960 -0.006 0.000 0.236 29 G HA3 -0.253 3.704 3.960 -0.006 0.000 0.236 29 G C 0.167 175.027 174.900 -0.067 0.000 0.987 29 G CA 0.087 45.178 45.100 -0.015 0.000 0.635 29 G HN 0.424 nan 8.290 nan 0.000 0.520 30 I N 2.005 122.502 120.570 -0.123 0.000 2.396 30 I HA 0.366 4.532 4.170 -0.006 0.000 0.292 30 I C 0.295 176.230 176.117 -0.303 0.000 0.999 30 I CA -0.314 60.771 61.300 -0.359 0.000 1.310 30 I CB 1.580 39.100 38.000 -0.799 0.000 1.404 30 I HN -0.013 nan 8.210 nan 0.000 0.496 31 T N 5.922 120.311 114.554 -0.275 0.000 2.738 31 T HA 0.254 4.600 4.350 -0.006 0.000 0.298 31 T C -0.240 174.334 174.700 -0.210 0.000 0.962 31 T CA -0.140 61.893 62.100 -0.113 0.000 0.972 31 T CB -0.148 68.717 68.868 -0.004 0.000 0.928 31 T HN 0.209 nan 8.240 nan 0.000 0.474 32 Y N 3.925 124.233 120.300 0.013 0.000 2.735 32 Y HA 0.296 4.842 4.550 -0.007 0.000 0.354 32 Y C 0.338 176.316 175.900 0.131 0.000 1.288 32 Y CA -0.646 57.536 58.100 0.136 0.000 1.836 32 Y CB -0.019 38.568 38.460 0.213 0.000 1.920 32 Y HN 0.337 nan 8.280 nan 0.000 0.438 33 L N 2.157 123.335 121.223 -0.075 0.000 2.341 33 L HA 0.528 4.864 4.340 -0.006 0.000 0.278 33 L C -1.732 174.927 176.870 -0.352 0.000 1.005 33 L CA -0.807 53.852 54.840 -0.302 0.000 0.818 33 L CB 1.201 42.788 42.059 -0.786 0.000 1.259 33 L HN 0.211 nan 8.230 nan 0.000 0.418 34 Y N 2.762 122.830 120.300 -0.386 0.000 2.512 34 Y HA 0.459 5.005 4.550 -0.006 0.000 0.348 34 Y C -0.958 174.671 175.900 -0.452 0.000 0.990 34 Y CA -0.573 57.335 58.100 -0.320 0.000 1.033 34 Y CB 1.864 40.184 38.460 -0.233 0.000 1.259 34 Y HN 0.539 nan 8.280 nan 0.000 0.461 35 W N 2.183 123.399 121.300 -0.140 0.000 2.632 35 W HA 0.647 5.303 4.660 -0.007 0.000 0.328 35 W C -1.493 174.834 176.519 -0.321 0.000 1.044 35 W CA -0.739 56.559 57.345 -0.078 0.000 1.225 35 W CB 1.257 30.728 29.460 0.018 0.000 1.396 35 W HN 0.328 nan 8.180 nan 0.000 0.499 36 Y N 2.907 123.442 120.300 0.392 0.000 2.446 36 Y HA 0.607 5.154 4.550 -0.007 0.000 0.345 36 Y C -0.476 175.453 175.900 0.049 0.000 0.984 36 Y CA -1.343 56.856 58.100 0.164 0.000 1.058 36 Y CB 1.623 40.186 38.460 0.171 0.000 1.220 36 Y HN 0.160 nan 8.280 nan 0.000 0.455 37 L N 2.991 124.099 121.223 -0.192 0.000 2.341 37 L HA 0.524 4.860 4.340 -0.006 0.000 0.278 37 L C -0.895 175.832 176.870 -0.237 0.000 1.005 37 L CA -0.681 53.894 54.840 -0.443 0.000 0.818 37 L CB 1.862 43.485 42.059 -0.726 0.000 1.259 37 L HN 0.743 nan 8.230 nan 0.000 0.418 38 Q N 4.397 124.152 119.800 -0.076 0.000 2.413 38 Q HA 0.363 4.699 4.340 -0.006 0.000 0.258 38 Q C -0.958 175.047 176.000 0.008 0.000 1.037 38 Q CA -0.557 55.275 55.803 0.048 0.000 0.764 38 Q CB 0.859 29.701 28.738 0.173 0.000 1.217 38 Q HN 0.626 nan 8.270 nan 0.000 0.490 39 K N 3.530 123.959 120.400 0.047 0.000 2.258 39 K HA 0.276 4.592 4.320 -0.006 0.000 0.264 39 K C -2.364 174.261 176.600 0.042 0.000 1.007 39 K CA -1.673 54.639 56.287 0.041 0.000 0.941 39 K CB 0.299 32.839 32.500 0.067 0.000 0.966 39 K HN 0.420 nan 8.250 nan 0.000 0.480 40 P HA -0.049 nan 4.420 nan 0.000 0.264 40 P C 0.464 177.781 177.300 0.029 0.000 1.193 40 P CA 0.707 63.831 63.100 0.039 0.000 0.763 40 P CB 0.444 32.166 31.700 0.038 0.000 0.810 41 G N 1.568 110.386 108.800 0.029 0.000 2.184 41 G HA2 -0.252 3.705 3.960 -0.006 0.000 0.264 41 G HA3 -0.252 3.705 3.960 -0.006 0.000 0.264 41 G C 0.065 174.973 174.900 0.014 0.000 0.975 41 G CA -0.072 45.039 45.100 0.019 0.000 0.642 41 G HN 0.592 nan 8.290 nan 0.000 0.536 42 Q N -0.178 119.636 119.800 0.023 0.000 2.306 42 Q HA 0.669 5.005 4.340 -0.006 0.000 0.269 42 Q C 0.018 176.032 176.000 0.023 0.000 1.053 42 Q CA -0.574 55.243 55.803 0.023 0.000 0.879 42 Q CB 1.566 30.328 28.738 0.040 0.000 1.344 42 Q HN 0.228 nan 8.270 nan 0.000 0.464 43 S N 1.654 117.365 115.700 0.018 0.000 2.614 43 S HA 0.283 4.749 4.470 -0.006 0.000 0.265 43 S C -2.266 172.359 174.600 0.043 0.000 1.303 43 S CA -0.933 57.268 58.200 0.001 0.000 1.000 43 S CB 0.070 63.263 63.200 -0.012 0.000 0.935 43 S HN 0.355 nan 8.310 nan 0.000 0.551 44 P HA 0.133 nan 4.420 nan 0.000 0.269 44 P C -0.664 176.715 177.300 0.130 0.000 1.209 44 P CA 0.118 63.224 63.100 0.011 0.000 0.776 44 P CB 0.248 31.843 31.700 -0.175 0.000 0.876 45 H N 1.038 120.190 119.070 0.137 0.000 2.851 45 H HA 0.413 4.965 4.556 -0.006 0.000 0.372 45 H C -1.067 174.430 175.328 0.281 0.000 1.158 45 H CA -1.372 54.774 56.048 0.163 0.000 1.159 45 H CB 0.816 30.614 29.762 0.060 0.000 1.757 45 H HN 0.199 nan 8.280 nan 0.000 0.546 46 L N 2.809 124.222 121.223 0.316 0.000 2.462 46 L HA 0.056 4.392 4.340 -0.006 0.000 0.272 46 L C 0.148 177.025 176.870 0.012 0.000 1.166 46 L CA 0.204 55.101 54.840 0.095 0.000 0.880 46 L CB -0.056 42.091 42.059 0.146 0.000 1.142 46 L HN 0.780 nan 8.230 nan 0.000 0.473 47 L N 4.857 126.018 121.223 -0.103 0.000 2.347 47 L HA 0.286 4.622 4.340 -0.006 0.000 0.196 47 L C -0.031 176.830 176.870 -0.014 0.000 1.072 47 L CA 0.126 54.912 54.840 -0.090 0.000 0.817 47 L CB 0.278 42.255 42.059 -0.137 0.000 1.029 47 L HN 0.463 nan 8.230 nan 0.000 0.478 48 I N -0.335 120.246 120.570 0.018 0.000 2.582 48 I HA 0.275 4.441 4.170 -0.006 0.000 0.292 48 I C -0.988 175.087 176.117 -0.070 0.000 1.066 48 I CA -0.614 60.694 61.300 0.013 0.000 1.053 48 I CB 1.631 39.725 38.000 0.157 0.000 1.241 48 I HN 0.019 nan 8.210 nan 0.000 0.421 49 Y N 1.641 121.754 120.300 -0.313 0.000 2.570 49 Y HA 0.552 5.099 4.550 -0.005 0.000 0.345 49 Y C 0.342 175.861 175.900 -0.636 0.000 1.014 49 Y CA -1.390 56.256 58.100 -0.756 0.000 1.063 49 Y CB 0.618 38.708 38.460 -0.617 0.000 1.272 49 Y HN 0.693 nan 8.280 nan 0.000 0.477 50 H N 2.358 120.920 119.070 -0.848 0.000 2.626 50 H HA -0.241 4.312 4.556 -0.006 0.000 0.317 50 H C 0.621 175.675 175.328 -0.456 0.000 1.140 50 H CA 0.503 56.199 56.048 -0.587 0.000 1.134 50 H CB -0.685 28.841 29.762 -0.393 0.000 1.486 50 H HN 0.860 nan 8.280 nan 0.000 0.417 51 L N -1.871 119.169 121.223 -0.304 0.000 3.271 51 L HA -0.377 3.959 4.340 -0.006 0.000 0.385 51 L C 1.112 177.939 176.870 -0.073 0.000 0.696 51 L CA 2.731 57.478 54.840 -0.155 0.000 3.118 51 L CB -1.507 40.500 42.059 -0.086 0.000 0.639 51 L HN 0.362 nan 8.230 nan 0.000 0.752 52 S N -0.824 114.784 115.700 -0.155 0.000 2.817 52 S HA 0.358 4.825 4.470 -0.006 0.000 0.262 52 S C 0.188 174.663 174.600 -0.208 0.000 1.051 52 S CA -0.248 57.881 58.200 -0.117 0.000 1.185 52 S CB 0.316 63.469 63.200 -0.079 0.000 1.152 52 S HN 0.509 nan 8.310 nan 0.000 0.653 53 N N 2.054 120.498 118.700 -0.427 0.000 2.426 53 N HA 0.391 5.127 4.740 -0.006 0.000 0.275 53 N C -1.081 174.137 175.510 -0.486 0.000 1.019 53 N CA -0.325 52.371 53.050 -0.589 0.000 0.941 53 N CB 1.281 39.078 38.487 -1.149 0.000 1.123 53 N HN 0.093 nan 8.380 nan 0.000 0.486 54 L N 1.810 122.920 121.223 -0.188 0.000 2.349 54 L HA 0.289 4.625 4.340 -0.006 0.000 0.275 54 L C 0.971 177.906 176.870 0.108 0.000 1.115 54 L CA -0.119 54.704 54.840 -0.029 0.000 0.820 54 L CB 0.587 42.657 42.059 0.019 0.000 1.135 54 L HN 0.531 nan 8.230 nan 0.000 0.445 55 A N 2.305 125.215 122.820 0.149 0.000 2.366 55 A HA 0.353 4.669 4.320 -0.006 0.000 0.249 55 A C 0.464 178.115 177.584 0.111 0.000 1.084 55 A CA -0.237 51.913 52.037 0.188 0.000 0.794 55 A CB 0.186 19.268 19.000 0.135 0.000 1.034 55 A HN 0.663 nan 8.150 nan 0.000 0.491 56 S N -0.015 115.738 115.700 0.089 0.000 2.537 56 S HA 0.408 4.874 4.470 -0.006 0.000 0.286 56 S C 1.462 176.089 174.600 0.044 0.000 1.299 56 S CA 1.111 59.346 58.200 0.058 0.000 1.067 56 S CB -0.316 62.907 63.200 0.039 0.000 0.864 56 S HN 2.428 nan 8.310 nan 0.000 0.494 57 G N 3.115 111.938 108.800 0.039 0.000 2.241 57 G HA2 -0.247 3.709 3.960 -0.006 0.000 0.244 57 G HA3 -0.247 3.709 3.960 -0.006 0.000 0.244 57 G C 0.172 175.094 174.900 0.037 0.000 0.998 57 G CA 0.039 45.157 45.100 0.030 0.000 0.621 57 G HN 1.051 nan 8.290 nan 0.000 0.519 58 V N 3.567 123.504 119.914 0.040 0.000 2.529 58 V HA 0.351 4.467 4.120 -0.006 0.000 0.292 58 V C -1.033 175.124 176.094 0.106 0.000 1.028 58 V CA -0.754 61.563 62.300 0.029 0.000 1.074 58 V CB 0.845 32.651 31.823 -0.029 0.000 0.958 58 V HN 0.238 nan 8.190 nan 0.000 0.481 59 P HA 0.084 nan 4.420 nan 0.000 0.268 59 P C 0.090 177.536 177.300 0.244 0.000 1.208 59 P CA -0.180 63.055 63.100 0.224 0.000 0.777 59 P CB 0.403 32.276 31.700 0.288 0.000 0.875 60 D N 0.798 121.275 120.400 0.128 0.000 2.349 60 D HA -0.060 4.576 4.640 -0.006 0.000 0.224 60 D C 1.128 177.451 176.300 0.038 0.000 1.029 60 D CA 0.390 54.442 54.000 0.087 0.000 0.879 60 D CB -0.371 40.455 40.800 0.043 0.000 0.906 60 D HN 0.246 nan 8.370 nan 0.000 0.528 61 R N -0.319 120.185 120.500 0.006 0.000 2.159 61 R HA -0.019 4.317 4.340 -0.006 0.000 0.237 61 R C 0.034 176.166 176.300 -0.280 0.000 1.131 61 R CA 0.533 56.535 56.100 -0.164 0.000 0.982 61 R CB -0.400 29.734 30.300 -0.276 0.000 0.868 61 R HN 0.226 nan 8.270 nan 0.000 0.453 62 F N 0.946 120.874 119.950 -0.037 0.000 2.396 62 F HA 0.157 4.681 4.527 -0.005 0.000 0.343 62 F C 0.741 176.498 175.800 -0.071 0.000 1.104 62 F CA -0.265 57.697 58.000 -0.064 0.000 1.161 62 F CB 1.330 40.312 39.000 -0.031 0.000 1.146 62 F HN -0.085 nan 8.300 nan 0.000 0.522 63 S N 1.148 116.877 115.700 0.049 0.000 2.570 63 S HA 0.782 5.248 4.470 -0.006 0.000 0.270 63 S C -1.012 173.574 174.600 -0.024 0.000 1.149 63 S CA -0.816 57.387 58.200 0.006 0.000 0.837 63 S CB 1.869 65.057 63.200 -0.020 0.000 1.124 63 S HN 0.653 nan 8.310 nan 0.000 0.465 64 S N 0.585 116.290 115.700 0.009 0.000 2.541 64 S HA 0.876 5.343 4.470 -0.006 0.000 0.271 64 S C -1.060 173.598 174.600 0.098 0.000 1.133 64 S CA 0.002 58.242 58.200 0.067 0.000 0.876 64 S CB 1.349 64.653 63.200 0.174 0.000 1.105 64 S HN 1.911 nan 8.310 nan 0.000 0.470 65 S N 1.908 117.700 115.700 0.152 0.000 2.607 65 S HA 1.021 5.487 4.470 -0.006 0.000 0.273 65 S C -0.108 174.626 174.600 0.223 0.000 1.148 65 S CA -0.255 58.026 58.200 0.135 0.000 0.833 65 S CB 1.155 64.400 63.200 0.075 0.000 1.130 65 S HN 1.859 nan 8.310 nan 0.000 0.470 66 G N 0.380 109.295 108.800 0.192 0.000 2.316 66 G HA2 0.504 4.460 3.960 -0.006 0.000 0.296 66 G HA3 0.504 4.460 3.960 -0.006 0.000 0.296 66 G C -0.516 174.477 174.900 0.155 0.000 1.399 66 G CA -0.089 45.143 45.100 0.220 0.000 0.833 66 G HN 1.556 nan 8.290 nan 0.000 0.565 67 S N -1.065 114.667 115.700 0.054 0.000 2.552 67 S HA 0.628 5.094 4.470 -0.006 0.000 0.271 67 S C 1.904 176.585 174.600 0.134 0.000 1.168 67 S CA 0.715 58.936 58.200 0.035 0.000 1.026 67 S CB 0.836 64.006 63.200 -0.050 0.000 1.120 67 S HN 1.965 nan 8.310 nan 0.000 0.514 68 G N -0.239 108.617 108.800 0.093 0.000 2.471 68 G HA2 0.050 4.006 3.960 -0.006 0.000 0.219 68 G HA3 0.050 4.006 3.960 -0.006 0.000 0.219 68 G C 1.160 176.170 174.900 0.183 0.000 1.125 68 G CA 1.191 46.395 45.100 0.174 0.000 0.775 68 G HN 1.011 nan 8.290 nan 0.000 0.548 69 T N -4.400 110.064 114.554 -0.152 0.000 2.969 69 T HA 0.233 4.579 4.350 -0.006 0.000 0.258 69 T C -0.055 174.095 174.700 -0.917 0.000 0.962 69 T CA -0.213 61.692 62.100 -0.325 0.000 0.903 69 T CB 0.916 69.696 68.868 -0.148 0.000 1.177 69 T HN 0.012 nan 8.240 nan 0.000 0.511 70 D N 0.883 120.614 120.400 -1.115 0.000 2.787 70 D HA 0.569 5.205 4.640 -0.006 0.000 0.246 70 D C -1.523 174.253 176.300 -0.874 0.000 1.150 70 D CA -0.271 53.175 54.000 -0.922 0.000 0.864 70 D CB 2.095 42.684 40.800 -0.352 0.000 1.481 70 D HN 0.234 nan 8.370 nan 0.000 0.509 71 F N -0.174 119.848 119.950 0.121 0.000 2.599 71 F HA 0.495 5.019 4.527 -0.006 0.000 0.311 71 F C 0.188 176.168 175.800 0.300 0.000 1.076 71 F CA -0.760 57.361 58.000 0.202 0.000 0.937 71 F CB 2.237 41.357 39.000 0.199 0.000 1.282 71 F HN -0.096 nan 8.300 nan 0.000 0.460 72 T N 3.003 117.835 114.554 0.465 0.000 2.937 72 T HA 0.473 4.819 4.350 -0.006 0.000 0.297 72 T C -1.457 173.308 174.700 0.107 0.000 0.991 72 T CA -0.396 61.857 62.100 0.256 0.000 0.990 72 T CB 1.555 70.487 68.868 0.107 0.000 0.991 72 T HN 0.531 nan 8.240 nan 0.000 0.440 73 L N 3.642 124.721 121.223 -0.241 0.000 2.292 73 L HA 0.683 5.019 4.340 -0.006 0.000 0.284 73 L C 0.097 176.751 176.870 -0.359 0.000 1.065 73 L CA -0.286 54.207 54.840 -0.579 0.000 0.806 73 L CB 0.706 41.919 42.059 -1.411 0.000 1.175 73 L HN 0.606 nan 8.230 nan 0.000 0.431 74 R N 5.641 125.988 120.500 -0.255 0.000 2.534 74 R HA 0.671 5.007 4.340 -0.006 0.000 0.301 74 R C -1.571 174.564 176.300 -0.274 0.000 0.961 74 R CA -0.625 55.342 56.100 -0.222 0.000 0.871 74 R CB 1.085 31.300 30.300 -0.142 0.000 1.170 74 R HN 0.769 nan 8.270 nan 0.000 0.446 75 I N 4.130 124.494 120.570 -0.343 0.000 2.382 75 I HA 0.147 4.313 4.170 -0.006 0.000 0.286 75 I C 1.160 177.076 176.117 -0.336 0.000 1.002 75 I CA -0.515 60.486 61.300 -0.499 0.000 1.135 75 I CB 2.165 39.800 38.000 -0.608 0.000 1.288 75 I HN 0.808 nan 8.210 nan 0.000 0.448 76 S N 5.340 120.862 115.700 -0.297 0.000 2.395 76 S HA 0.101 4.567 4.470 -0.006 0.000 0.225 76 S C 1.050 175.557 174.600 -0.156 0.000 1.027 76 S CA 0.418 58.506 58.200 -0.186 0.000 0.965 76 S CB 0.052 63.165 63.200 -0.146 0.000 0.812 76 S HN 0.674 nan 8.310 nan 0.000 0.482 77 R N 1.079 121.475 120.500 -0.174 0.000 2.734 77 R HA 0.455 4.791 4.340 -0.006 0.000 0.268 77 R C -1.586 174.633 176.300 -0.135 0.000 1.785 77 R CA -0.264 55.760 56.100 -0.127 0.000 1.461 77 R CB 1.710 31.953 30.300 -0.094 0.000 1.308 77 R HN 0.108 nan 8.270 nan 0.000 0.586 78 V N 2.346 122.179 119.914 -0.134 0.000 2.694 78 V HA -0.051 4.065 4.120 -0.006 0.000 0.306 78 V C 0.663 176.718 176.094 -0.065 0.000 1.054 78 V CA 0.733 62.963 62.300 -0.118 0.000 1.161 78 V CB 0.747 32.512 31.823 -0.096 0.000 0.916 78 V HN 0.584 nan 8.190 nan 0.000 0.490 79 E N 2.477 122.658 120.200 -0.033 0.000 2.249 79 E HA 0.597 4.943 4.350 -0.006 0.000 0.263 79 E C 0.894 177.502 176.600 0.014 0.000 0.950 79 E CA -0.310 56.087 56.400 -0.006 0.000 0.827 79 E CB 1.623 31.330 29.700 0.012 0.000 1.220 79 E HN 0.625 nan 8.360 nan 0.000 0.411 80 A N 1.463 124.284 122.820 0.002 0.000 1.940 80 A HA -0.240 4.076 4.320 -0.006 0.000 0.219 80 A C 1.863 179.463 177.584 0.027 0.000 1.176 80 A CA 1.948 53.984 52.037 -0.001 0.000 0.631 80 A CB -0.740 18.245 19.000 -0.024 0.000 0.814 80 A HN 0.787 nan 8.150 nan 0.000 0.446 81 E N -0.315 119.911 120.200 0.043 0.000 2.333 81 E HA -0.218 4.128 4.350 -0.006 0.000 0.198 81 E C 0.224 176.897 176.600 0.121 0.000 1.007 81 E CA 1.277 57.717 56.400 0.067 0.000 0.845 81 E CB -0.390 29.352 29.700 0.070 0.000 0.766 81 E HN 0.495 nan 8.360 nan 0.000 0.507 82 D N 1.582 122.076 120.400 0.157 0.000 2.355 82 D HA -0.004 4.632 4.640 -0.006 0.000 0.218 82 D C 0.884 177.349 176.300 0.275 0.000 1.004 82 D CA 0.486 54.652 54.000 0.276 0.000 0.880 82 D CB 0.233 41.197 40.800 0.274 0.000 0.911 82 D HN 0.221 nan 8.370 nan 0.000 0.528 83 V N -1.581 118.433 119.914 0.167 0.000 2.843 83 V HA 0.662 4.778 4.120 -0.006 0.000 0.305 83 V C 0.800 176.964 176.094 0.117 0.000 1.065 83 V CA 0.155 62.550 62.300 0.158 0.000 1.116 83 V CB 0.851 32.727 31.823 0.089 0.000 0.968 83 V HN 0.262 nan 8.190 nan 0.000 0.487 84 G N 2.856 111.726 108.800 0.117 0.000 2.352 84 G HA2 0.278 4.234 3.960 -0.006 0.000 0.283 84 G HA3 0.278 4.234 3.960 -0.006 0.000 0.283 84 G C -1.464 173.436 174.900 0.001 0.000 1.308 84 G CA -0.611 44.496 45.100 0.013 0.000 0.892 84 G HN 0.938 nan 8.290 nan 0.000 0.504 85 I N 0.591 121.086 120.570 -0.125 0.000 2.406 85 I HA 0.418 4.584 4.170 -0.006 0.000 0.290 85 I C -1.056 174.858 176.117 -0.338 0.000 0.999 85 I CA -0.700 60.495 61.300 -0.174 0.000 1.124 85 I CB 1.709 39.571 38.000 -0.230 0.000 1.289 85 I HN 0.399 nan 8.210 nan 0.000 0.441 86 Y N 5.736 125.943 120.300 -0.154 0.000 2.335 86 Y HA 0.423 4.969 4.550 -0.005 0.000 0.339 86 Y C -0.644 175.274 175.900 0.031 0.000 0.987 86 Y CA -0.386 57.730 58.100 0.026 0.000 1.140 86 Y CB 0.864 39.363 38.460 0.065 0.000 1.173 86 Y HN 0.338 nan 8.280 nan 0.000 0.486 87 Y N 2.168 122.742 120.300 0.456 0.000 2.377 87 Y HA 0.485 5.032 4.550 -0.006 0.000 0.339 87 Y C 0.346 176.498 175.900 0.419 0.000 1.011 87 Y CA -1.373 56.971 58.100 0.408 0.000 1.093 87 Y CB 1.080 39.731 38.460 0.319 0.000 1.201 87 Y HN 0.695 nan 8.280 nan 0.000 0.455 88 c N 0.926 119.698 118.600 0.288 0.000 2.382 88 c HA 1.009 5.575 4.570 -0.006 0.000 0.363 88 c C 0.131 174.236 174.090 0.025 0.000 1.213 88 c CA -0.654 55.534 56.329 -0.235 0.000 2.363 88 c CB 0.270 42.349 42.510 -0.719 0.000 2.397 88 c HN 1.037 nan 8.230 nan 0.000 0.573 89 A N 0.797 123.546 122.820 -0.119 0.000 2.612 89 A HA 0.795 5.111 4.320 -0.006 0.000 0.293 89 A C -0.926 176.556 177.584 -0.170 0.000 1.075 89 A CA -0.580 51.337 52.037 -0.199 0.000 0.680 89 A CB 0.775 19.609 19.000 -0.278 0.000 1.279 89 A HN 1.464 nan 8.150 nan 0.000 0.411 90 H N -0.242 118.706 119.070 -0.203 0.000 2.595 90 H HA 0.808 5.361 4.556 -0.006 0.000 0.346 90 H C -0.479 174.774 175.328 -0.125 0.000 1.181 90 H CA -0.733 55.261 56.048 -0.089 0.000 1.242 90 H CB 1.253 30.971 29.762 -0.074 0.000 1.652 90 H HN 0.434 nan 8.280 nan 0.000 0.548 91 N N 1.994 120.789 118.700 0.159 0.000 2.679 91 N HA 0.098 4.834 4.740 -0.006 0.000 0.302 91 N C -0.424 175.129 175.510 0.071 0.000 1.941 91 N CA 0.102 53.181 53.050 0.048 0.000 0.875 91 N CB 0.499 39.000 38.487 0.024 0.000 1.278 91 N HN 0.573 nan 8.380 nan 0.000 0.490 92 V N -1.851 118.186 119.914 0.206 0.000 3.548 92 V HA 0.482 4.598 4.120 -0.006 0.000 0.279 92 V C 0.175 176.252 176.094 -0.029 0.000 1.446 92 V CA 0.268 62.555 62.300 -0.022 0.000 1.023 92 V CB -0.542 31.266 31.823 -0.026 0.000 0.820 92 V HN 0.423 nan 8.190 nan 0.000 0.438 93 E N 0.183 120.429 120.200 0.075 0.000 2.429 93 E HA 0.561 4.907 4.350 -0.006 0.000 0.280 93 E C -1.659 174.995 176.600 0.089 0.000 1.068 93 E CA -1.102 55.320 56.400 0.035 0.000 0.837 93 E CB 1.367 31.053 29.700 -0.024 0.000 1.357 93 E HN 0.195 nan 8.360 nan 0.000 0.455 94 L N 1.349 122.588 121.223 0.025 0.000 2.325 94 L HA 0.555 4.891 4.340 -0.006 0.000 0.279 94 L C -1.952 174.933 176.870 0.024 0.000 1.054 94 L CA -2.109 52.740 54.840 0.014 0.000 0.804 94 L CB 0.970 43.021 42.059 -0.013 0.000 1.200 94 L HN 0.531 nan 8.230 nan 0.000 0.436 95 P HA 0.166 nan 4.420 nan 0.000 0.275 95 P C -1.042 176.267 177.300 0.016 0.000 1.228 95 P CA -0.467 62.643 63.100 0.016 0.000 0.786 95 P CB 0.582 32.295 31.700 0.022 0.000 0.927 96 R N 1.083 121.524 120.500 -0.099 0.000 2.347 96 R HA 0.370 4.706 4.340 -0.006 0.000 0.304 96 R C 0.551 176.647 176.300 -0.340 0.000 1.072 96 R CA -0.026 55.869 56.100 -0.341 0.000 0.980 96 R CB 0.093 30.177 30.300 -0.360 0.000 0.986 96 R HN 0.571 nan 8.270 nan 0.000 0.448 97 T N -0.264 113.992 114.554 -0.497 0.000 2.907 97 T HA 0.650 4.997 4.350 -0.006 0.000 0.292 97 T C -0.499 173.913 174.700 -0.480 0.000 1.043 97 T CA -0.772 61.187 62.100 -0.236 0.000 1.003 97 T CB 1.154 70.065 68.868 0.072 0.000 1.084 97 T HN 0.282 nan 8.240 nan 0.000 0.483 98 F N 0.111 120.041 119.950 -0.033 0.000 2.561 98 F HA 0.706 5.229 4.527 -0.007 0.000 0.321 98 F C 1.181 177.031 175.800 0.084 0.000 1.065 98 F CA -0.794 57.206 58.000 -0.001 0.000 0.934 98 F CB 1.660 40.610 39.000 -0.084 0.000 1.215 98 F HN 1.015 nan 8.300 nan 0.000 0.471 99 G N 0.073 109.064 108.800 0.318 0.000 2.684 99 G HA2 0.356 4.313 3.960 -0.006 0.000 0.255 99 G HA3 0.356 4.313 3.960 -0.006 0.000 0.255 99 G C 0.974 176.082 174.900 0.347 0.000 1.219 99 G CA -0.180 45.085 45.100 0.275 0.000 0.901 99 G HN 0.959 nan 8.290 nan 0.000 0.548 100 G N -1.396 107.542 108.800 0.230 0.000 2.744 100 G HA2 0.475 4.431 3.960 -0.006 0.000 0.211 100 G HA3 0.475 4.431 3.960 -0.006 0.000 0.211 100 G C 0.961 175.950 174.900 0.149 0.000 1.143 100 G CA 0.908 46.125 45.100 0.195 0.000 0.788 100 G HN 1.989 nan 8.290 nan 0.000 0.534 101 G N -1.389 107.435 108.800 0.040 0.000 2.895 101 G HA2 0.101 4.057 3.960 -0.006 0.000 0.686 101 G HA3 0.101 4.057 3.960 -0.006 0.000 0.686 101 G C -0.511 174.270 174.900 -0.198 0.000 1.108 101 G CA -0.386 44.465 45.100 -0.415 0.000 0.761 101 G HN 0.538 nan 8.290 nan 0.000 0.611 102 T N 2.691 117.184 114.554 -0.101 0.000 2.770 102 T HA 0.515 4.861 4.350 -0.006 0.000 0.283 102 T C 0.434 175.164 174.700 0.049 0.000 0.988 102 T CA -0.538 61.552 62.100 -0.016 0.000 0.957 102 T CB 1.609 70.527 68.868 0.084 0.000 0.930 102 T HN 0.705 nan 8.240 nan 0.000 0.443 103 K N 3.332 123.758 120.400 0.044 0.000 2.258 103 K HA 0.378 4.694 4.320 -0.006 0.000 0.284 103 K C -0.594 176.139 176.600 0.221 0.000 1.051 103 K CA -0.761 55.621 56.287 0.157 0.000 0.923 103 K CB 0.465 33.097 32.500 0.219 0.000 1.046 103 K HN 0.341 nan 8.250 nan 0.000 0.474 104 L N 4.207 125.583 121.223 0.255 0.000 2.281 104 L HA 0.259 4.595 4.340 -0.006 0.000 0.285 104 L C -0.511 176.472 176.870 0.189 0.000 1.074 104 L CA 0.384 55.346 54.840 0.204 0.000 0.817 104 L CB 1.053 43.263 42.059 0.252 0.000 1.168 104 L HN 0.707 nan 8.230 nan 0.000 0.434 105 E N 5.099 125.398 120.200 0.166 0.000 2.183 105 E HA 0.367 4.713 4.350 -0.006 0.000 0.271 105 E C -1.154 175.523 176.600 0.128 0.000 0.919 105 E CA -0.827 55.677 56.400 0.173 0.000 0.781 105 E CB 1.310 31.135 29.700 0.207 0.000 1.140 105 E HN 0.532 nan 8.360 nan 0.000 0.402 106 I N 4.120 124.755 120.570 0.110 0.000 2.331 106 I HA 0.182 4.348 4.170 -0.006 0.000 0.292 106 I C 0.330 176.478 176.117 0.051 0.000 0.998 106 I CA -0.398 60.929 61.300 0.045 0.000 1.267 106 I CB 1.203 39.194 38.000 -0.015 0.000 1.386 106 I HN 0.436 nan 8.210 nan 0.000 0.476 107 K N 8.024 128.433 120.400 0.015 0.000 2.258 107 K HA 0.407 4.723 4.320 -0.006 0.000 0.284 107 K C -0.269 176.186 176.600 -0.242 0.000 1.051 107 K CA -0.409 55.860 56.287 -0.031 0.000 0.923 107 K CB 0.977 33.506 32.500 0.049 0.000 1.046 107 K HN 0.741 nan 8.250 nan 0.000 0.474 108 R N 1.833 121.961 120.500 -0.620 0.000 2.922 108 R HA 0.634 4.970 4.340 -0.006 0.000 0.256 108 R C -1.071 174.970 176.300 -0.431 0.000 1.138 108 R CA -1.061 54.740 56.100 -0.498 0.000 0.995 108 R CB 0.649 30.645 30.300 -0.507 0.000 1.226 108 R HN 0.413 nan 8.270 nan 0.000 0.481 109 A N 1.039 123.736 122.820 -0.204 0.000 2.445 109 A HA 0.180 4.496 4.320 -0.006 0.000 0.242 109 A C -0.634 176.987 177.584 0.062 0.000 1.075 109 A CA -0.253 51.757 52.037 -0.046 0.000 0.777 109 A CB -0.173 18.817 19.000 -0.016 0.000 1.013 109 A HN 0.673 nan 8.150 nan 0.000 0.493 110 D N 0.570 121.084 120.400 0.191 0.000 2.443 110 D HA 0.427 5.064 4.640 -0.006 0.000 0.239 110 D C 0.126 176.589 176.300 0.272 0.000 1.136 110 D CA 1.429 55.629 54.000 0.334 0.000 0.879 110 D CB 0.875 41.829 40.800 0.256 0.000 1.195 110 D HN 0.740 nan 8.370 nan 0.000 0.443 111 A N 1.133 124.168 122.820 0.359 0.000 2.381 111 A HA 0.680 4.996 4.320 -0.006 0.000 0.299 111 A C -0.304 177.425 177.584 0.241 0.000 1.049 111 A CA -0.717 51.468 52.037 0.247 0.000 0.715 111 A CB 1.403 20.526 19.000 0.206 0.000 1.222 111 A HN 0.559 nan 8.150 nan 0.000 0.428 112 A N 3.848 126.765 122.820 0.161 0.000 2.407 112 A HA 0.680 4.996 4.320 -0.006 0.000 0.248 112 A C -2.174 175.426 177.584 0.027 0.000 1.082 112 A CA -1.148 50.935 52.037 0.077 0.000 0.785 112 A CB -0.379 18.671 19.000 0.083 0.000 1.020 112 A HN 0.612 nan 8.150 nan 0.000 0.489 113 P HA 0.176 nan 4.420 nan 0.000 0.275 113 P C -0.482 176.843 177.300 0.042 0.000 1.228 113 P CA 0.066 63.185 63.100 0.032 0.000 0.786 113 P CB 0.530 32.144 31.700 -0.143 0.000 0.927 114 T N 1.832 116.439 114.554 0.088 0.000 2.743 114 T HA 0.305 4.651 4.350 -0.006 0.000 0.293 114 T C 0.139 174.885 174.700 0.077 0.000 0.945 114 T CA -0.290 61.852 62.100 0.070 0.000 1.030 114 T CB 0.296 69.213 68.868 0.083 0.000 0.912 114 T HN 0.091 nan 8.240 nan 0.000 0.483 115 V N 3.512 123.443 119.914 0.028 0.000 2.435 115 V HA 0.576 4.692 4.120 -0.006 0.000 0.290 115 V C 0.071 176.144 176.094 -0.035 0.000 1.030 115 V CA -0.672 61.630 62.300 0.004 0.000 0.881 115 V CB 1.785 33.576 31.823 -0.054 0.000 0.983 115 V HN 0.918 nan 8.190 nan 0.000 0.445 116 S N 4.845 120.509 115.700 -0.060 0.000 2.557 116 S HA 0.665 5.131 4.470 -0.006 0.000 0.291 116 S C -0.633 173.680 174.600 -0.480 0.000 1.116 116 S CA -0.386 57.643 58.200 -0.286 0.000 0.992 116 S CB 1.790 64.833 63.200 -0.261 0.000 1.028 116 S HN 0.680 nan 8.310 nan 0.000 0.484 117 I N 2.971 123.215 120.570 -0.545 0.000 2.493 117 I HA 0.644 4.810 4.170 -0.006 0.000 0.298 117 I C -1.825 173.900 176.117 -0.654 0.000 0.998 117 I CA -1.061 60.018 61.300 -0.369 0.000 1.137 117 I CB 0.903 38.901 38.000 -0.004 0.000 1.310 117 I HN 0.543 nan 8.210 nan 0.000 0.445 118 F N 6.806 126.735 119.950 -0.035 0.000 2.536 118 F HA 0.519 5.043 4.527 -0.006 0.000 0.322 118 F C -2.313 173.338 175.800 -0.247 0.000 1.144 118 F CA -2.245 55.645 58.000 -0.182 0.000 0.924 118 F CB 1.267 40.128 39.000 -0.232 0.000 1.181 118 F HN 0.253 nan 8.300 nan 0.000 0.438 119 P HA 0.227 nan 4.420 nan 0.000 0.272 119 P C -2.577 174.563 177.300 -0.266 0.000 1.240 119 P CA -1.291 61.459 63.100 -0.585 0.000 0.791 119 P CB -0.033 31.146 31.700 -0.869 0.000 0.978 120 P HA 0.019 nan 4.420 nan 0.000 0.266 120 P C -0.056 177.127 177.300 -0.194 0.000 1.195 120 P CA 0.164 63.085 63.100 -0.299 0.000 0.768 120 P CB 0.030 31.424 31.700 -0.509 0.000 0.838 121 S N 0.719 116.327 115.700 -0.152 0.000 2.579 121 S HA 0.068 4.534 4.470 -0.006 0.000 0.275 121 S C 1.421 175.971 174.600 -0.083 0.000 1.345 121 S CA 0.144 58.280 58.200 -0.105 0.000 1.031 121 S CB 0.247 63.390 63.200 -0.095 0.000 0.892 121 S HN 0.495 nan 8.310 nan 0.000 0.529 122 S N 1.143 116.810 115.700 -0.054 0.000 2.419 122 S HA -0.153 4.313 4.470 -0.006 0.000 0.233 122 S C 1.313 175.892 174.600 -0.036 0.000 1.016 122 S CA 1.067 59.247 58.200 -0.034 0.000 0.974 122 S CB -0.705 62.484 63.200 -0.019 0.000 0.786 122 S HN 0.801 nan 8.310 nan 0.000 0.492 123 E N 1.640 121.814 120.200 -0.043 0.000 2.051 123 E HA -0.148 4.198 4.350 -0.006 0.000 0.192 123 E C 2.274 178.846 176.600 -0.047 0.000 0.991 123 E CA 1.433 57.809 56.400 -0.040 0.000 0.799 123 E CB -0.371 29.303 29.700 -0.042 0.000 0.748 123 E HN 0.719 nan 8.360 nan 0.000 0.449 124 Q N 0.247 120.008 119.800 -0.066 0.000 2.084 124 Q HA -0.149 4.187 4.340 -0.006 0.000 0.202 124 Q C 2.149 178.108 176.000 -0.068 0.000 0.978 124 Q CA 1.046 56.803 55.803 -0.075 0.000 0.844 124 Q CB -0.064 28.609 28.738 -0.107 0.000 0.898 124 Q HN 0.290 nan 8.270 nan 0.000 0.426 125 L N -0.114 121.068 121.223 -0.068 0.000 2.042 125 L HA -0.214 4.122 4.340 -0.006 0.000 0.210 125 L C 2.490 179.352 176.870 -0.014 0.000 1.076 125 L CA 1.588 56.406 54.840 -0.037 0.000 0.749 125 L CB -0.686 41.365 42.059 -0.012 0.000 0.893 125 L HN 0.275 nan 8.230 nan 0.000 0.432 126 T N -0.758 113.786 114.554 -0.016 0.000 2.737 126 T HA -0.202 4.144 4.350 -0.006 0.000 0.269 126 T C 1.998 176.690 174.700 -0.012 0.000 1.040 126 T CA 1.774 63.868 62.100 -0.010 0.000 1.142 126 T CB -0.253 68.608 68.868 -0.012 0.000 0.861 126 T HN 0.557 nan 8.240 nan 0.000 0.456 127 S N 0.131 115.819 115.700 -0.020 0.000 2.522 127 S HA 0.274 4.740 4.470 -0.006 0.000 0.227 127 S C 1.778 176.368 174.600 -0.017 0.000 0.986 127 S CA 0.876 59.064 58.200 -0.020 0.000 0.929 127 S CB -0.213 62.971 63.200 -0.027 0.000 0.769 127 S HN 0.774 nan 8.310 nan 0.000 0.529 128 G N -0.456 108.335 108.800 -0.014 0.000 2.159 128 G HA2 -0.002 3.954 3.960 -0.006 0.000 0.227 128 G HA3 -0.002 3.954 3.960 -0.006 0.000 0.227 128 G C 0.270 175.162 174.900 -0.014 0.000 0.986 128 G CA -0.246 44.851 45.100 -0.006 0.000 0.651 128 G HN 1.124 nan 8.290 nan 0.000 0.523 129 G N -0.969 107.808 108.800 -0.039 0.000 2.489 129 G HA2 0.903 4.859 3.960 -0.006 0.000 0.327 129 G HA3 0.903 4.859 3.960 -0.006 0.000 0.327 129 G C -0.385 174.442 174.900 -0.121 0.000 1.189 129 G CA -0.171 44.891 45.100 -0.064 0.000 0.962 129 G HN 1.702 nan 8.290 nan 0.000 0.486 130 A N 0.460 123.177 122.820 -0.171 0.000 2.684 130 A HA 0.656 4.972 4.320 -0.006 0.000 0.289 130 A C -0.389 177.001 177.584 -0.323 0.000 1.139 130 A CA -0.418 51.411 52.037 -0.346 0.000 0.793 130 A CB 0.890 19.585 19.000 -0.507 0.000 1.334 130 A HN 0.700 nan 8.150 nan 0.000 0.408 131 S N 0.965 116.496 115.700 -0.281 0.000 2.442 131 S HA 0.579 5.046 4.470 -0.006 0.000 0.297 131 S C -0.008 174.458 174.600 -0.223 0.000 1.131 131 S CA -0.467 57.598 58.200 -0.224 0.000 1.092 131 S CB 1.397 64.507 63.200 -0.150 0.000 0.998 131 S HN 0.648 nan 8.310 nan 0.000 0.478 132 V N 4.128 123.916 119.914 -0.209 0.000 2.394 132 V HA 0.483 4.599 4.120 -0.006 0.000 0.282 132 V C -0.211 175.934 176.094 0.084 0.000 1.031 132 V CA -0.640 61.635 62.300 -0.042 0.000 0.881 132 V CB 1.370 33.199 31.823 0.010 0.000 0.982 132 V HN 0.642 nan 8.190 nan 0.000 0.451 133 V N 3.872 123.924 119.914 0.231 0.000 2.495 133 V HA 0.459 4.575 4.120 -0.006 0.000 0.298 133 V C -0.279 176.004 176.094 0.315 0.000 1.031 133 V CA -0.483 61.960 62.300 0.237 0.000 0.871 133 V CB 1.829 33.664 31.823 0.019 0.000 0.988 133 V HN 1.015 nan 8.190 nan 0.000 0.432 134 c N 6.469 125.255 118.600 0.310 0.000 2.340 134 c HA 0.750 5.316 4.570 -0.006 0.000 0.323 134 c C -0.855 173.362 174.090 0.210 0.000 1.260 134 c CA -0.604 55.801 56.329 0.126 0.000 1.464 134 c CB -0.060 42.427 42.510 -0.038 0.000 2.156 134 c HN 0.655 nan 8.230 nan 0.000 0.476 135 F N 5.787 125.847 119.950 0.183 0.000 2.421 135 F HA 0.649 5.172 4.527 -0.006 0.000 0.337 135 F C -0.018 175.835 175.800 0.088 0.000 1.105 135 F CA -1.192 56.903 58.000 0.160 0.000 1.049 135 F CB 1.339 40.475 39.000 0.226 0.000 1.139 135 F HN 0.292 nan 8.300 nan 0.000 0.479 136 L N 4.704 126.107 121.223 0.300 0.000 2.356 136 L HA 0.385 4.721 4.340 -0.006 0.000 0.264 136 L C -0.466 176.628 176.870 0.374 0.000 1.029 136 L CA -0.253 54.714 54.840 0.212 0.000 0.897 136 L CB 0.258 42.361 42.059 0.073 0.000 1.256 136 L HN 0.385 nan 8.230 nan 0.000 0.444 137 N N 1.976 120.853 118.700 0.295 0.000 2.405 137 N HA 0.348 5.084 4.740 -0.006 0.000 0.299 137 N C -0.244 175.394 175.510 0.213 0.000 1.075 137 N CA -0.708 52.473 53.050 0.218 0.000 0.884 137 N CB 1.172 39.738 38.487 0.131 0.000 1.194 137 N HN 0.369 nan 8.380 nan 0.000 0.491 138 N N -0.029 118.710 118.700 0.065 0.000 2.708 138 N HA -0.211 4.525 4.740 -0.006 0.000 0.255 138 N C -1.303 174.263 175.510 0.092 0.000 1.046 138 N CA 0.616 53.668 53.050 0.004 0.000 0.715 138 N CB -1.568 36.935 38.487 0.026 0.000 0.895 138 N HN 0.474 nan 8.380 nan 0.000 0.545 139 F N -1.970 118.017 119.950 0.062 0.000 2.575 139 F HA 0.857 5.380 4.527 -0.006 0.000 0.330 139 F C -0.299 175.648 175.800 0.244 0.000 1.056 139 F CA -1.446 56.567 58.000 0.022 0.000 0.964 139 F CB 1.286 40.119 39.000 -0.278 0.000 1.258 139 F HN 0.015 nan 8.300 nan 0.000 0.484 140 Y N 2.138 122.674 120.300 0.393 0.000 2.482 140 Y HA 0.502 5.048 4.550 -0.007 0.000 0.334 140 Y C -2.957 173.264 175.900 0.535 0.000 1.091 140 Y CA -2.359 55.999 58.100 0.430 0.000 1.027 140 Y CB 2.435 41.035 38.460 0.233 0.000 1.306 140 Y HN 0.517 nan 8.280 nan 0.000 0.446 141 P HA 0.144 nan 4.420 nan 0.000 0.289 141 P C -0.137 177.113 177.300 -0.083 0.000 1.299 141 P CA -0.134 62.511 63.100 -0.758 0.000 0.766 141 P CB 1.389 32.780 31.700 -0.515 0.000 1.226 142 K N -0.465 119.694 120.400 -0.401 0.000 2.147 142 K HA -0.101 4.215 4.320 -0.006 0.000 0.205 142 K C -0.042 176.574 176.600 0.027 0.000 1.049 142 K CA 1.074 57.083 56.287 -0.463 0.000 0.936 142 K CB -0.526 31.313 32.500 -1.102 0.000 0.722 142 K HN 0.396 nan 8.250 nan 0.000 0.446 143 D N 0.438 120.815 120.400 -0.038 0.000 2.425 143 D HA 0.227 4.863 4.640 -0.006 0.000 0.247 143 D C -0.578 175.786 176.300 0.106 0.000 1.147 143 D CA 0.647 54.642 54.000 -0.007 0.000 0.879 143 D CB 0.795 41.542 40.800 -0.088 0.000 1.179 143 D HN 0.160 nan 8.370 nan 0.000 0.456 144 I N 1.782 122.409 120.570 0.094 0.000 2.947 144 I HA 0.281 4.447 4.170 -0.006 0.000 0.301 144 I C -1.755 174.401 176.117 0.065 0.000 1.453 144 I CA -0.704 60.615 61.300 0.033 0.000 0.984 144 I CB 1.743 39.594 38.000 -0.248 0.000 1.333 144 I HN 0.247 nan 8.210 nan 0.000 0.475 145 N N 3.768 122.476 118.700 0.012 0.000 2.225 145 N HA 0.585 5.321 4.740 -0.006 0.000 0.298 145 N C -1.803 173.698 175.510 -0.015 0.000 1.076 145 N CA -0.337 52.734 53.050 0.034 0.000 0.792 145 N CB 3.134 41.634 38.487 0.021 0.000 1.498 145 N HN 0.298 nan 8.380 nan 0.000 0.474 146 V N 1.414 121.330 119.914 0.003 0.000 2.656 146 V HA 0.500 4.616 4.120 -0.006 0.000 0.307 146 V C -0.885 175.176 176.094 -0.054 0.000 1.051 146 V CA -0.574 61.681 62.300 -0.075 0.000 0.893 146 V CB 1.850 33.623 31.823 -0.084 0.000 0.999 146 V HN 0.591 nan 8.190 nan 0.000 0.426 147 K N 5.428 125.743 120.400 -0.142 0.000 2.378 147 K HA 0.465 4.781 4.320 -0.006 0.000 0.252 147 K C -1.847 174.627 176.600 -0.211 0.000 0.931 147 K CA -0.626 55.614 56.287 -0.077 0.000 0.794 147 K CB 1.559 34.034 32.500 -0.043 0.000 1.181 147 K HN 0.704 nan 8.250 nan 0.000 0.425 148 W N 3.142 124.439 121.300 -0.004 0.000 2.496 148 W HA 0.416 5.072 4.660 -0.007 0.000 0.327 148 W C -0.202 176.296 176.519 -0.036 0.000 1.086 148 W CA -0.441 56.900 57.345 -0.007 0.000 1.222 148 W CB 1.433 30.902 29.460 0.015 0.000 1.304 148 W HN 0.307 nan 8.180 nan 0.000 0.547 149 K N 3.335 123.842 120.400 0.178 0.000 2.371 149 K HA 0.646 4.962 4.320 -0.006 0.000 0.251 149 K C -1.102 175.477 176.600 -0.035 0.000 0.934 149 K CA -0.878 55.435 56.287 0.043 0.000 0.798 149 K CB 2.333 34.814 32.500 -0.032 0.000 1.204 149 K HN 0.322 nan 8.250 nan 0.000 0.427 150 I N 2.371 122.840 120.570 -0.168 0.000 2.410 150 I HA 0.130 4.296 4.170 -0.006 0.000 0.286 150 I C -0.679 175.228 176.117 -0.350 0.000 1.009 150 I CA -0.513 60.537 61.300 -0.417 0.000 1.111 150 I CB 1.685 39.357 38.000 -0.546 0.000 1.262 150 I HN 0.670 nan 8.210 nan 0.000 0.443 151 D N 5.377 125.574 120.400 -0.339 0.000 2.751 151 D HA -0.201 4.435 4.640 -0.006 0.000 0.233 151 D C 1.143 177.364 176.300 -0.131 0.000 1.149 151 D CA 1.792 55.676 54.000 -0.193 0.000 0.682 151 D CB -0.838 39.891 40.800 -0.118 0.000 1.068 151 D HN 1.147 nan 8.370 nan 0.000 0.429 152 G N -1.859 106.863 108.800 -0.130 0.000 2.241 152 G HA2 -0.295 3.661 3.960 -0.006 0.000 0.244 152 G HA3 -0.295 3.661 3.960 -0.006 0.000 0.244 152 G C 0.407 175.264 174.900 -0.071 0.000 0.998 152 G CA 0.433 45.481 45.100 -0.086 0.000 0.621 152 G HN 0.633 nan 8.290 nan 0.000 0.519 153 S N 0.559 116.209 115.700 -0.083 0.000 2.508 153 S HA 0.530 4.997 4.470 -0.006 0.000 0.284 153 S C 0.029 174.602 174.600 -0.046 0.000 1.192 153 S CA -0.425 57.739 58.200 -0.060 0.000 1.070 153 S CB 2.178 65.340 63.200 -0.062 0.000 1.004 153 S HN 0.533 nan 8.310 nan 0.000 0.493 154 E N 1.464 121.653 120.200 -0.018 0.000 2.415 154 E HA 0.059 4.405 4.350 -0.006 0.000 0.263 154 E C -0.085 176.527 176.600 0.020 0.000 0.995 154 E CA -0.190 56.218 56.400 0.014 0.000 0.915 154 E CB 0.458 30.169 29.700 0.018 0.000 0.951 154 E HN 0.379 nan 8.360 nan 0.000 0.449 155 R N 3.333 123.871 120.500 0.064 0.000 2.445 155 R HA 0.152 4.488 4.340 -0.006 0.000 0.308 155 R C 0.166 176.517 176.300 0.085 0.000 0.961 155 R CA -0.050 56.080 56.100 0.049 0.000 0.862 155 R CB 1.087 31.410 30.300 0.038 0.000 1.144 155 R HN 0.648 nan 8.270 nan 0.000 0.447 156 Q N 1.971 121.799 119.800 0.048 0.000 2.481 156 Q HA 0.233 4.569 4.340 -0.006 0.000 0.219 156 Q C -0.217 175.801 176.000 0.031 0.000 0.920 156 Q CA 0.098 55.936 55.803 0.058 0.000 0.915 156 Q CB 0.301 29.068 28.738 0.048 0.000 1.057 156 Q HN 0.587 nan 8.270 nan 0.000 0.581 157 N N 0.197 118.902 118.700 0.008 0.000 2.515 157 N HA 0.250 4.986 4.740 -0.006 0.000 0.279 157 N C 0.698 176.185 175.510 -0.038 0.000 1.164 157 N CA 0.909 53.956 53.050 -0.004 0.000 0.982 157 N CB 1.324 39.813 38.487 0.003 0.000 1.170 157 N HN 0.413 nan 8.380 nan 0.000 0.474 158 G N -0.863 107.911 108.800 -0.042 0.000 2.157 158 G HA2 -0.238 3.718 3.960 -0.006 0.000 0.248 158 G HA3 -0.238 3.718 3.960 -0.006 0.000 0.248 158 G C -0.367 174.458 174.900 -0.125 0.000 0.979 158 G CA -0.068 44.986 45.100 -0.077 0.000 0.650 158 G HN 0.449 nan 8.290 nan 0.000 0.529 159 V N 1.524 121.378 119.914 -0.100 0.000 2.394 159 V HA 0.704 4.821 4.120 -0.006 0.000 0.282 159 V C 0.465 176.547 176.094 -0.021 0.000 1.031 159 V CA -0.548 61.687 62.300 -0.110 0.000 0.881 159 V CB 1.704 33.501 31.823 -0.042 0.000 0.982 159 V HN 0.289 nan 8.190 nan 0.000 0.451 160 L N 5.211 126.421 121.223 -0.022 0.000 2.362 160 L HA 0.559 4.896 4.340 -0.006 0.000 0.275 160 L C -0.310 176.544 176.870 -0.027 0.000 0.998 160 L CA -0.359 54.480 54.840 -0.002 0.000 0.820 160 L CB 2.022 44.077 42.059 -0.008 0.000 1.270 160 L HN 0.659 nan 8.230 nan 0.000 0.415 161 N N 1.195 119.839 118.700 -0.094 0.000 2.370 161 N HA 0.585 5.321 4.740 -0.006 0.000 0.303 161 N C -1.159 173.994 175.510 -0.596 0.000 1.103 161 N CA -0.475 52.342 53.050 -0.388 0.000 0.848 161 N CB 2.184 40.346 38.487 -0.542 0.000 1.235 161 N HN 0.343 nan 8.380 nan 0.000 0.496 162 S N 1.027 116.297 115.700 -0.717 0.000 2.546 162 S HA 0.470 4.936 4.470 -0.006 0.000 0.272 162 S C -1.890 172.479 174.600 -0.386 0.000 1.140 162 S CA -0.685 57.282 58.200 -0.389 0.000 0.920 162 S CB 0.749 63.900 63.200 -0.081 0.000 1.083 162 S HN 0.483 nan 8.310 nan 0.000 0.476 163 W N 3.521 124.885 121.300 0.108 0.000 2.587 163 W HA 0.328 4.984 4.660 -0.007 0.000 0.324 163 W C 0.567 177.144 176.519 0.097 0.000 1.040 163 W CA -0.817 56.599 57.345 0.118 0.000 1.222 163 W CB 1.552 31.076 29.460 0.107 0.000 1.381 163 W HN 0.773 nan 8.180 nan 0.000 0.483 164 T N -0.973 113.742 114.554 0.269 0.000 2.813 164 T HA 0.099 4.445 4.350 -0.006 0.000 0.297 164 T C 0.186 175.039 174.700 0.255 0.000 1.036 164 T CA -0.523 61.688 62.100 0.186 0.000 1.044 164 T CB 1.248 70.166 68.868 0.083 0.000 0.993 164 T HN 0.170 nan 8.240 nan 0.000 0.535 165 D N 0.652 121.161 120.400 0.182 0.000 2.361 165 D HA 0.099 4.736 4.640 -0.006 0.000 0.239 165 D C 0.416 176.773 176.300 0.095 0.000 1.200 165 D CA -0.179 53.934 54.000 0.189 0.000 0.915 165 D CB 0.402 41.275 40.800 0.122 0.000 1.170 165 D HN 0.700 nan 8.370 nan 0.000 0.444 166 Q N 0.806 120.620 119.800 0.022 0.000 2.300 166 Q HA -0.025 4.311 4.340 -0.006 0.000 0.280 166 Q C -0.651 175.223 176.000 -0.209 0.000 1.033 166 Q CA -0.062 55.505 55.803 -0.393 0.000 0.903 166 Q CB 0.522 29.049 28.738 -0.352 0.000 1.195 166 Q HN 0.276 nan 8.270 nan 0.000 0.386 167 D N 1.384 121.633 120.400 -0.253 0.000 2.382 167 D HA 0.017 4.653 4.640 -0.006 0.000 0.245 167 D C 0.205 176.447 176.300 -0.096 0.000 1.120 167 D CA 0.294 54.212 54.000 -0.138 0.000 0.890 167 D CB 0.978 41.697 40.800 -0.136 0.000 1.201 167 D HN 0.500 nan 8.370 nan 0.000 0.433 168 S N 1.909 117.578 115.700 -0.051 0.000 2.489 168 S HA -0.043 4.424 4.470 -0.006 0.000 0.228 168 S C 1.298 175.883 174.600 -0.025 0.000 0.995 168 S CA 0.619 58.805 58.200 -0.023 0.000 0.934 168 S CB 0.078 63.277 63.200 -0.003 0.000 0.771 168 S HN 0.393 nan 8.310 nan 0.000 0.522 169 K N 1.236 121.613 120.400 -0.038 0.000 2.240 169 K HA 0.081 4.397 4.320 -0.006 0.000 0.202 169 K C 1.162 177.736 176.600 -0.045 0.000 1.053 169 K CA 1.131 57.398 56.287 -0.033 0.000 0.973 169 K CB 0.122 32.605 32.500 -0.028 0.000 0.924 169 K HN 0.284 nan 8.250 nan 0.000 0.477 170 D N -1.525 118.838 120.400 -0.062 0.000 2.433 170 D HA 0.120 4.756 4.640 -0.006 0.000 0.211 170 D C -0.398 175.842 176.300 -0.100 0.000 1.114 170 D CA 0.031 53.990 54.000 -0.068 0.000 0.837 170 D CB 0.442 41.210 40.800 -0.052 0.000 0.984 170 D HN -0.076 nan 8.370 nan 0.000 0.505 171 S N -0.838 114.786 115.700 -0.126 0.000 3.476 171 S HA -0.189 4.277 4.470 -0.006 0.000 0.309 171 S C 0.623 175.094 174.600 -0.214 0.000 1.222 171 S CA 1.124 59.222 58.200 -0.171 0.000 0.922 171 S CB -2.633 60.473 63.200 -0.156 0.000 1.023 171 S HN 0.861 nan 8.310 nan 0.000 0.591 172 T N -1.349 113.075 114.554 -0.218 0.000 2.897 172 T HA 0.739 5.085 4.350 -0.006 0.000 0.278 172 T C -0.248 174.138 174.700 -0.524 0.000 0.981 172 T CA -0.587 61.381 62.100 -0.220 0.000 0.973 172 T CB 0.976 69.779 68.868 -0.109 0.000 1.092 172 T HN 0.194 nan 8.240 nan 0.000 0.543 173 Y N -0.779 119.318 120.300 -0.339 0.000 2.549 173 Y HA 0.655 5.201 4.550 -0.006 0.000 0.339 173 Y C 0.495 175.915 175.900 -0.801 0.000 1.053 173 Y CA -0.827 56.970 58.100 -0.505 0.000 1.105 173 Y CB 2.665 40.774 38.460 -0.586 0.000 1.258 173 Y HN 0.787 nan 8.280 nan 0.000 0.478 174 S N 2.214 117.782 115.700 -0.221 0.000 2.595 174 S HA 0.675 5.141 4.470 -0.006 0.000 0.281 174 S C -1.386 173.340 174.600 0.210 0.000 1.117 174 S CA -0.925 57.260 58.200 -0.025 0.000 0.873 174 S CB 2.125 65.311 63.200 -0.023 0.000 1.108 174 S HN 0.627 nan 8.310 nan 0.000 0.477 175 M N 2.429 122.212 119.600 0.306 0.000 2.433 175 M HA 0.497 4.973 4.480 -0.006 0.000 0.290 175 M C -1.438 174.904 176.300 0.070 0.000 1.173 175 M CA -0.443 54.911 55.300 0.089 0.000 0.905 175 M CB 2.064 34.715 32.600 0.086 0.000 1.692 175 M HN 0.824 nan 8.290 nan 0.000 0.462 176 S N 1.923 117.612 115.700 -0.019 0.000 2.501 176 S HA 0.742 5.208 4.470 -0.006 0.000 0.301 176 S C -0.852 173.778 174.600 0.050 0.000 1.096 176 S CA -0.650 57.652 58.200 0.170 0.000 1.063 176 S CB 1.946 65.287 63.200 0.237 0.000 1.042 176 S HN 0.647 nan 8.310 nan 0.000 0.494 177 S N 1.311 117.124 115.700 0.188 0.000 2.561 177 S HA 0.702 5.168 4.470 -0.006 0.000 0.303 177 S C -1.115 173.698 174.600 0.356 0.000 1.110 177 S CA -0.440 57.907 58.200 0.246 0.000 1.034 177 S CB 1.163 64.579 63.200 0.359 0.000 1.010 177 S HN 0.827 nan 8.310 nan 0.000 0.482 178 T N 4.901 119.554 114.554 0.164 0.000 2.841 178 T HA 0.451 4.797 4.350 -0.006 0.000 0.285 178 T C -1.129 173.434 174.700 -0.228 0.000 0.991 178 T CA -0.436 61.674 62.100 0.016 0.000 0.966 178 T CB 1.154 70.021 68.868 -0.001 0.000 0.962 178 T HN 0.519 nan 8.240 nan 0.000 0.438 179 L N 3.887 124.785 121.223 -0.542 0.000 2.265 179 L HA 0.628 4.964 4.340 -0.006 0.000 0.289 179 L C -0.382 176.268 176.870 -0.367 0.000 1.033 179 L CA 0.206 54.639 54.840 -0.678 0.000 0.814 179 L CB 0.934 42.232 42.059 -1.267 0.000 1.203 179 L HN 0.576 nan 8.230 nan 0.000 0.423 180 T N 6.699 121.113 114.554 -0.234 0.000 2.770 180 T HA 0.664 5.010 4.350 -0.006 0.000 0.283 180 T C -0.269 174.368 174.700 -0.106 0.000 0.988 180 T CA -0.282 61.724 62.100 -0.157 0.000 0.957 180 T CB 0.779 69.580 68.868 -0.112 0.000 0.930 180 T HN 0.473 nan 8.240 nan 0.000 0.443 181 L N 2.021 123.192 121.223 -0.086 0.000 2.279 181 L HA 0.650 4.986 4.340 -0.006 0.000 0.262 181 L C 0.916 177.781 176.870 -0.009 0.000 1.019 181 L CA -1.354 53.478 54.840 -0.013 0.000 0.823 181 L CB 1.885 43.986 42.059 0.070 0.000 1.358 181 L HN 0.618 nan 8.230 nan 0.000 0.432 182 T N -3.090 111.483 114.554 0.031 0.000 2.898 182 T HA 0.101 4.447 4.350 -0.006 0.000 0.301 182 T C 0.873 175.617 174.700 0.073 0.000 1.049 182 T CA -0.511 61.609 62.100 0.033 0.000 1.095 182 T CB 1.274 70.166 68.868 0.040 0.000 0.976 182 T HN 0.719 nan 8.240 nan 0.000 0.539 183 K N 0.743 121.178 120.400 0.058 0.000 2.089 183 K HA -0.276 4.040 4.320 -0.006 0.000 0.210 183 K C 1.797 178.484 176.600 0.147 0.000 1.048 183 K CA 2.316 58.670 56.287 0.113 0.000 0.926 183 K CB -0.468 32.073 32.500 0.069 0.000 0.714 183 K HN 0.836 nan 8.250 nan 0.000 0.448 184 D N 0.221 120.676 120.400 0.091 0.000 2.092 184 D HA -0.224 4.413 4.640 -0.006 0.000 0.193 184 D C 1.910 178.260 176.300 0.084 0.000 0.994 184 D CA 1.781 55.823 54.000 0.070 0.000 0.828 184 D CB -0.012 40.813 40.800 0.043 0.000 0.963 184 D HN 0.417 nan 8.370 nan 0.000 0.450 185 E N -1.702 118.567 120.200 0.116 0.000 2.072 185 E HA -0.234 4.112 4.350 -0.006 0.000 0.191 185 E C 2.000 178.757 176.600 0.262 0.000 0.985 185 E CA 0.666 57.159 56.400 0.156 0.000 0.801 185 E CB -0.361 29.441 29.700 0.170 0.000 0.750 185 E HN 0.470 nan 8.360 nan 0.000 0.452 186 Y N 1.742 122.133 120.300 0.152 0.000 2.165 186 Y HA -0.185 4.361 4.550 -0.006 0.000 0.286 186 Y C 1.486 177.518 175.900 0.219 0.000 1.155 186 Y CA 2.038 60.261 58.100 0.204 0.000 1.164 186 Y CB 0.005 38.495 38.460 0.050 0.000 0.978 186 Y HN 0.067 nan 8.280 nan 0.000 0.513 187 E N -0.278 119.942 120.200 0.033 0.000 2.502 187 E HA -0.032 4.315 4.350 -0.006 0.000 0.194 187 E C 1.570 178.102 176.600 -0.112 0.000 1.062 187 E CA 0.017 56.360 56.400 -0.095 0.000 0.867 187 E CB 0.015 29.721 29.700 0.009 0.000 0.888 187 E HN 0.509 nan 8.360 nan 0.000 0.510 188 R N 0.290 120.695 120.500 -0.159 0.000 2.317 188 R HA 0.101 4.437 4.340 -0.006 0.000 0.208 188 R C 0.220 176.153 176.300 -0.611 0.000 0.914 188 R CA 0.356 56.239 56.100 -0.362 0.000 1.060 188 R CB 0.308 30.355 30.300 -0.421 0.000 1.015 188 R HN 0.131 nan 8.270 nan 0.000 0.498 189 H N -1.936 117.099 119.070 -0.058 0.000 2.928 189 H HA 0.162 4.714 4.556 -0.007 0.000 0.371 189 H C -0.173 175.079 175.328 -0.128 0.000 1.186 189 H CA -0.752 55.221 56.048 -0.124 0.000 1.134 189 H CB 2.018 31.654 29.762 -0.209 0.000 1.824 189 H HN -0.159 nan 8.280 nan 0.000 0.554 190 N N -0.049 118.624 118.700 -0.046 0.000 2.564 190 N HA -0.068 4.668 4.740 -0.006 0.000 0.202 190 N C -0.009 175.464 175.510 -0.062 0.000 1.052 190 N CA 0.293 53.328 53.050 -0.026 0.000 0.872 190 N CB 0.771 39.245 38.487 -0.022 0.000 1.303 190 N HN 0.401 nan 8.380 nan 0.000 0.440 191 S N -0.455 115.096 115.700 -0.248 0.000 2.451 191 S HA 0.448 4.914 4.470 -0.006 0.000 0.301 191 S C -1.522 172.725 174.600 -0.589 0.000 1.116 191 S CA -0.543 57.484 58.200 -0.288 0.000 1.093 191 S CB 0.257 63.345 63.200 -0.185 0.000 1.017 191 S HN 0.177 nan 8.310 nan 0.000 0.482 192 Y N 2.099 122.128 120.300 -0.453 0.000 2.361 192 Y HA 0.492 5.038 4.550 -0.006 0.000 0.337 192 Y C 0.324 176.055 175.900 -0.283 0.000 0.965 192 Y CA -0.582 57.290 58.100 -0.380 0.000 1.091 192 Y CB 2.627 40.719 38.460 -0.614 0.000 1.182 192 Y HN 0.624 nan 8.280 nan 0.000 0.450 193 T N 2.890 117.462 114.554 0.031 0.000 2.886 193 T HA 0.486 4.832 4.350 -0.006 0.000 0.292 193 T C -1.020 173.559 174.700 -0.201 0.000 1.012 193 T CA -0.703 61.357 62.100 -0.066 0.000 0.982 193 T CB 0.555 69.366 68.868 -0.095 0.000 1.018 193 T HN 0.755 nan 8.240 nan 0.000 0.451 194 c N 2.165 120.508 118.600 -0.427 0.000 2.417 194 c HA 0.843 5.409 4.570 -0.006 0.000 0.324 194 c C -0.480 173.359 174.090 -0.419 0.000 1.240 194 c CA -0.859 55.003 56.329 -0.778 0.000 1.632 194 c CB 0.497 42.264 42.510 -1.238 0.000 2.241 194 c HN 0.909 nan 8.230 nan 0.000 0.499 195 E N 1.856 121.835 120.200 -0.368 0.000 2.218 195 E HA 0.592 4.938 4.350 -0.006 0.000 0.263 195 E C -0.720 175.763 176.600 -0.195 0.000 0.879 195 E CA -0.363 55.907 56.400 -0.217 0.000 0.762 195 E CB 2.152 31.761 29.700 -0.152 0.000 1.166 195 E HN 0.964 nan 8.360 nan 0.000 0.415 196 A N 2.744 125.470 122.820 -0.157 0.000 2.260 196 A HA 0.509 4.825 4.320 -0.006 0.000 0.314 196 A C -0.277 177.251 177.584 -0.093 0.000 1.257 196 A CA -0.487 51.466 52.037 -0.140 0.000 0.871 196 A CB 0.840 19.746 19.000 -0.157 0.000 1.166 196 A HN 0.465 nan 8.150 nan 0.000 0.522 197 T N 3.354 117.865 114.554 -0.072 0.000 2.770 197 T HA 0.508 4.854 4.350 -0.006 0.000 0.283 197 T C -0.591 174.114 174.700 0.009 0.000 0.988 197 T CA -0.077 62.005 62.100 -0.031 0.000 0.957 197 T CB 0.280 69.129 68.868 -0.033 0.000 0.930 197 T HN 0.728 nan 8.240 nan 0.000 0.443 198 H N 1.990 120.998 119.070 -0.102 0.000 2.961 198 H HA 0.264 4.816 4.556 -0.006 0.000 0.371 198 H C 0.750 176.050 175.328 -0.047 0.000 1.190 198 H CA -0.796 55.191 56.048 -0.102 0.000 1.138 198 H CB 1.899 31.578 29.762 -0.137 0.000 1.816 198 H HN 0.640 nan 8.280 nan 0.000 0.551 199 K N 0.395 120.486 120.400 -0.514 0.000 2.360 199 K HA -0.091 4.225 4.320 -0.006 0.000 0.201 199 K C 1.072 177.593 176.600 -0.130 0.000 1.046 199 K CA 1.877 57.992 56.287 -0.286 0.000 0.945 199 K CB -0.141 32.175 32.500 -0.308 0.000 0.750 199 K HN 0.484 nan 8.250 nan 0.000 0.464 200 T N -2.296 112.240 114.554 -0.029 0.000 3.051 200 T HA -0.021 4.325 4.350 -0.006 0.000 0.269 200 T C 0.759 175.502 174.700 0.070 0.000 1.127 200 T CA 0.361 62.526 62.100 0.108 0.000 1.107 200 T CB 0.039 69.076 68.868 0.281 0.000 0.898 200 T HN 0.201 nan 8.240 nan 0.000 0.517 201 S N -0.030 115.696 115.700 0.043 0.000 2.550 201 S HA 0.457 4.923 4.470 -0.006 0.000 0.270 201 S C 0.828 175.429 174.600 0.002 0.000 1.145 201 S CA -0.096 58.117 58.200 0.022 0.000 0.852 201 S CB 1.592 64.808 63.200 0.027 0.000 1.119 201 S HN 0.351 nan 8.310 nan 0.000 0.465 202 T N 0.141 114.693 114.554 -0.004 0.000 3.113 202 T HA 0.257 4.603 4.350 -0.006 0.000 0.256 202 T C 0.532 175.225 174.700 -0.012 0.000 1.131 202 T CA 0.214 62.307 62.100 -0.011 0.000 1.074 202 T CB -0.111 68.750 68.868 -0.011 0.000 0.944 202 T HN 0.296 nan 8.240 nan 0.000 0.516 203 S N 3.507 119.202 115.700 -0.008 0.000 2.489 203 S HA 0.557 5.023 4.470 -0.006 0.000 0.291 203 S C -2.419 172.171 174.600 -0.017 0.000 1.151 203 S CA -1.188 57.004 58.200 -0.013 0.000 1.082 203 S CB 1.402 64.595 63.200 -0.011 0.000 1.019 203 S HN 0.357 nan 8.310 nan 0.000 0.492 204 P HA 0.291 nan 4.420 nan 0.000 0.274 204 P C -0.859 176.415 177.300 -0.043 0.000 1.237 204 P CA -0.393 62.683 63.100 -0.040 0.000 0.793 204 P CB 0.454 32.121 31.700 -0.054 0.000 0.977 205 I N 1.218 121.756 120.570 -0.053 0.000 2.325 205 I HA 0.173 4.339 4.170 -0.006 0.000 0.291 205 I C 0.031 176.099 176.117 -0.082 0.000 1.019 205 I CA -0.608 60.658 61.300 -0.056 0.000 1.302 205 I CB 1.046 39.014 38.000 -0.054 0.000 1.401 205 I HN -0.021 nan 8.210 nan 0.000 0.485 206 V N 7.197 127.067 119.914 -0.074 0.000 2.448 206 V HA 0.469 4.586 4.120 -0.006 0.000 0.295 206 V C -0.057 175.987 176.094 -0.083 0.000 1.025 206 V CA -0.802 61.444 62.300 -0.090 0.000 0.859 206 V CB 1.537 33.316 31.823 -0.074 0.000 0.988 206 V HN 0.547 nan 8.190 nan 0.000 0.431 207 K N 2.776 123.112 120.400 -0.107 0.000 2.378 207 K HA 0.810 5.126 4.320 -0.006 0.000 0.252 207 K C -0.935 175.629 176.600 -0.060 0.000 0.931 207 K CA -0.463 55.776 56.287 -0.080 0.000 0.794 207 K CB 2.387 34.827 32.500 -0.101 0.000 1.181 207 K HN 0.692 nan 8.250 nan 0.000 0.425 208 S N 1.366 117.064 115.700 -0.003 0.000 2.579 208 S HA 0.757 5.223 4.470 -0.006 0.000 0.272 208 S C -1.215 173.470 174.600 0.142 0.000 1.141 208 S CA -0.898 57.305 58.200 0.006 0.000 0.843 208 S CB 1.179 64.355 63.200 -0.041 0.000 1.122 208 S HN 0.534 nan 8.310 nan 0.000 0.468 209 F N -0.627 119.377 119.950 0.090 0.000 2.643 209 F HA 0.701 5.224 4.527 -0.006 0.000 0.314 209 F C -1.156 174.727 175.800 0.139 0.000 1.096 209 F CA -1.008 57.049 58.000 0.095 0.000 0.953 209 F CB 1.013 40.068 39.000 0.092 0.000 1.345 209 F HN 0.335 nan 8.300 nan 0.000 0.468 210 N N 2.144 121.042 118.700 0.331 0.000 2.400 210 N HA 0.331 5.067 4.740 -0.006 0.000 0.288 210 N C -0.627 175.127 175.510 0.407 0.000 1.024 210 N CA -0.681 52.507 53.050 0.230 0.000 0.894 210 N CB 2.322 40.886 38.487 0.128 0.000 1.173 210 N HN 0.746 nan 8.380 nan 0.000 0.487 211 R N 0.000 120.706 120.500 0.343 0.000 2.786 211 R HA 0.000 4.336 4.340 -0.006 0.000 0.208 211 R CA 0.000 56.289 56.100 0.315 0.000 0.921 211 R CB 0.000 30.372 30.300 0.119 0.000 0.687 211 R HN 0.000 nan 8.270 nan 0.000 0.535