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 1mp2_1_A DATA FIRST_RESID 6 DATA SEQUENCE FETISSETLH TGAIFALRRD QVRXXXXXIV TREVVEHFGA VAIVAMDDNG DATA SEQUENCE NIPMVYQYRH TYGRRLWELP AGLLDVAGEP PHLTAARELR EEVGLQASTW DATA SEQUENCE QVLVDLDTAP GFSDESVRVY LATGLREVGR XXXXXXXXXX TMGWYPIAEA DATA SEQUENCE ARRVLRGEIV NSIAIAGVLA VHAVTTGFAQ PRPLDTEWID RPTAFAARRA DATA SEQUENCE ER 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 6 F HA 0.000 nan 4.527 nan 0.000 0.279 6 F C 0.000 175.801 175.800 0.002 0.000 0.967 6 F CA 0.000 58.002 58.000 0.003 0.000 1.383 6 F CB 0.000 39.002 39.000 0.003 0.000 1.145 7 E N 0.357 120.672 120.200 0.191 0.000 2.256 7 E HA 0.556 4.907 4.350 0.002 0.000 0.268 7 E C -1.611 175.050 176.600 0.100 0.000 0.877 7 E CA -0.592 55.871 56.400 0.105 0.000 0.757 7 E CB 1.929 31.659 29.700 0.051 0.000 1.183 7 E HN 0.593 nan 8.360 nan 0.000 0.418 8 T N 6.200 120.797 114.554 0.072 0.000 2.747 8 T HA 0.183 4.534 4.350 0.002 0.000 0.301 8 T C 1.464 176.188 174.700 0.040 0.000 0.952 8 T CA -0.554 61.578 62.100 0.054 0.000 0.983 8 T CB 0.242 69.133 68.868 0.039 0.000 0.930 8 T HN 0.426 nan 8.240 nan 0.000 0.494 9 I N 2.151 122.744 120.570 0.039 0.000 2.110 9 I HA -0.031 4.140 4.170 0.002 0.000 0.236 9 I C 1.550 177.682 176.117 0.023 0.000 1.068 9 I CA 1.148 62.465 61.300 0.029 0.000 1.333 9 I CB -0.960 37.056 38.000 0.028 0.000 1.054 9 I HN 0.615 nan 8.210 nan 0.000 0.402 10 S N -0.807 114.907 115.700 0.024 0.000 2.588 10 S HA 0.631 5.102 4.470 0.002 0.000 0.275 10 S C -0.606 174.007 174.600 0.021 0.000 1.130 10 S CA -0.674 57.538 58.200 0.020 0.000 0.855 10 S CB 2.659 65.870 63.200 0.018 0.000 1.116 10 S HN 0.088 nan 8.310 nan 0.000 0.472 11 S N 0.933 116.644 115.700 0.019 0.000 2.561 11 S HA 0.614 5.085 4.470 0.002 0.000 0.303 11 S C -1.172 173.440 174.600 0.020 0.000 1.110 11 S CA -0.700 57.512 58.200 0.020 0.000 1.034 11 S CB 1.325 64.536 63.200 0.018 0.000 1.010 11 S HN 0.799 nan 8.310 nan 0.000 0.482 12 E N 2.122 122.337 120.200 0.024 0.000 2.246 12 E HA 0.358 4.709 4.350 0.002 0.000 0.266 12 E C -1.264 175.356 176.600 0.034 0.000 0.880 12 E CA -0.555 55.860 56.400 0.026 0.000 0.762 12 E CB 1.259 30.974 29.700 0.025 0.000 1.180 12 E HN 0.447 nan 8.360 nan 0.000 0.416 13 T N 5.162 119.736 114.554 0.033 0.000 2.749 13 T HA 0.157 4.508 4.350 0.002 0.000 0.295 13 T C 0.876 175.610 174.700 0.056 0.000 0.936 13 T CA -0.383 61.743 62.100 0.045 0.000 1.060 13 T CB 0.676 69.562 68.868 0.029 0.000 0.904 13 T HN 0.386 nan 8.240 nan 0.000 0.500 14 L N 2.135 123.408 121.223 0.083 0.000 2.298 14 L HA 0.314 4.655 4.340 0.002 0.000 0.209 14 L C 0.676 177.650 176.870 0.173 0.000 1.084 14 L CA 1.062 55.964 54.840 0.104 0.000 0.816 14 L CB -0.458 41.660 42.059 0.099 0.000 0.967 14 L HN 0.786 nan 8.230 nan 0.000 0.460 15 H N -2.249 116.857 119.070 0.060 0.000 3.140 15 H HA 0.428 4.985 4.556 0.002 0.000 0.336 15 H C -1.366 174.008 175.328 0.076 0.000 1.142 15 H CA -0.614 55.468 56.048 0.058 0.000 1.308 15 H CB 1.082 30.881 29.762 0.062 0.000 1.970 15 H HN -0.185 nan 8.280 nan 0.000 0.521 16 T N 3.930 118.062 114.554 -0.703 0.000 2.792 16 T HA 0.591 4.942 4.350 0.002 0.000 0.280 16 T C 0.440 174.721 174.700 -0.698 0.000 0.990 16 T CA -0.008 61.827 62.100 -0.441 0.000 0.960 16 T CB 1.301 70.055 68.868 -0.190 0.000 0.939 16 T HN 0.746 nan 8.240 nan 0.000 0.439 17 G N 0.827 109.388 108.800 -0.399 0.000 2.990 17 G HA2 0.641 4.603 3.960 0.002 0.000 0.208 17 G HA3 0.641 4.603 3.960 0.002 0.000 0.208 17 G C 1.003 175.812 174.900 -0.152 0.000 1.334 17 G CA -0.150 44.767 45.100 -0.305 0.000 1.024 17 G HN 0.714 nan 8.290 nan 0.000 0.574 18 A N -0.696 122.018 122.820 -0.176 0.000 1.874 18 A HA 0.137 4.458 4.320 0.002 0.000 0.214 18 A C 2.126 179.730 177.584 0.033 0.000 1.189 18 A CA 1.815 53.834 52.037 -0.030 0.000 0.615 18 A CB -0.528 18.454 19.000 -0.030 0.000 0.830 18 A HN 0.873 nan 8.150 nan 0.000 0.443 19 I N -4.052 116.373 120.570 -0.241 0.000 4.139 19 I HA 0.471 4.642 4.170 0.002 0.000 0.335 19 I C 0.042 175.560 176.117 -0.999 0.000 1.327 19 I CA -0.526 60.585 61.300 -0.315 0.000 1.112 19 I CB 0.408 38.364 38.000 -0.074 0.000 1.058 19 I HN 0.226 nan 8.210 nan 0.000 0.396 20 F N 0.767 120.120 119.950 -0.996 0.000 2.741 20 F HA 0.924 5.452 4.527 0.002 0.000 0.313 20 F C -1.222 174.234 175.800 -0.573 0.000 1.153 20 F CA -1.446 55.811 58.000 -1.237 0.000 0.931 20 F CB 0.731 39.428 39.000 -0.506 0.000 1.335 20 F HN -0.101 nan 8.300 nan 0.000 0.460 21 A N 1.455 124.309 122.820 0.057 0.000 2.435 21 A HA 0.793 5.114 4.320 0.002 0.000 0.304 21 A C -2.295 175.446 177.584 0.261 0.000 1.064 21 A CA -0.801 51.385 52.037 0.249 0.000 0.727 21 A CB 1.754 20.947 19.000 0.322 0.000 1.284 21 A HN 1.091 nan 8.150 nan 0.000 0.415 22 L N 1.583 122.953 121.223 0.246 0.000 2.287 22 L HA 0.697 5.038 4.340 0.002 0.000 0.287 22 L C 0.078 177.023 176.870 0.125 0.000 1.022 22 L CA -0.108 54.843 54.840 0.184 0.000 0.814 22 L CB 0.982 43.167 42.059 0.210 0.000 1.217 22 L HN 0.764 nan 8.230 nan 0.000 0.420 23 R N 4.725 125.279 120.500 0.090 0.000 2.621 23 R HA 0.534 4.875 4.340 0.002 0.000 0.292 23 R C -1.102 175.228 176.300 0.051 0.000 0.969 23 R CA -0.808 55.331 56.100 0.066 0.000 0.887 23 R CB 1.365 31.700 30.300 0.057 0.000 1.180 23 R HN 0.780 nan 8.270 nan 0.000 0.450 24 R N 3.279 123.804 120.500 0.043 0.000 2.338 24 R HA 0.268 4.609 4.340 0.002 0.000 0.317 24 R C -1.376 174.941 176.300 0.029 0.000 0.968 24 R CA -0.472 55.649 56.100 0.034 0.000 0.849 24 R CB 1.133 31.452 30.300 0.032 0.000 1.128 24 R HN 0.565 nan 8.270 nan 0.000 0.448 25 D N 2.428 122.843 120.400 0.027 0.000 2.342 25 D HA 0.240 4.881 4.640 0.002 0.000 0.243 25 D C -0.752 175.565 176.300 0.028 0.000 1.019 25 D CA -0.423 53.592 54.000 0.026 0.000 0.864 25 D CB 1.898 42.712 40.800 0.022 0.000 1.315 25 D HN 0.284 nan 8.370 nan 0.000 0.468 26 Q N 0.817 120.635 119.800 0.031 0.000 2.314 26 Q HA 0.472 4.813 4.340 0.002 0.000 0.259 26 Q C -0.647 175.381 176.000 0.047 0.000 0.951 26 Q CA -0.642 55.181 55.803 0.035 0.000 0.909 26 Q CB 1.866 30.622 28.738 0.029 0.000 1.236 26 Q HN 0.191 nan 8.270 nan 0.000 0.444 27 V N 2.344 122.295 119.914 0.062 0.000 2.667 27 V HA 0.514 4.635 4.120 0.002 0.000 0.308 27 V C 0.337 176.498 176.094 0.112 0.000 1.048 27 V CA -0.964 61.395 62.300 0.098 0.000 0.928 27 V CB 2.019 33.913 31.823 0.119 0.000 1.004 27 V HN 0.595 nan 8.190 nan 0.000 0.444 35 V N 4.760 124.703 119.914 0.047 0.000 3.007 35 V HA 0.613 4.734 4.120 0.002 0.000 0.311 35 V C -0.129 175.988 176.094 0.038 0.000 1.120 35 V CA -0.077 62.248 62.300 0.042 0.000 0.980 35 V CB 2.618 34.472 31.823 0.051 0.000 1.033 35 V HN 0.746 nan 8.190 nan 0.000 0.429 36 T N 6.139 120.711 114.554 0.029 0.000 2.884 36 T HA 0.474 4.825 4.350 0.002 0.000 0.298 36 T C -0.194 174.521 174.700 0.025 0.000 0.998 36 T CA -0.256 61.859 62.100 0.025 0.000 1.124 36 T CB 0.176 69.056 68.868 0.019 0.000 0.931 36 T HN 0.552 nan 8.240 nan 0.000 0.531 37 R N 3.046 123.561 120.500 0.024 0.000 2.576 37 R HA 0.171 4.512 4.340 0.002 0.000 0.283 37 R C -0.656 175.658 176.300 0.023 0.000 1.493 37 R CA -0.391 55.721 56.100 0.020 0.000 1.170 37 R CB 1.033 31.340 30.300 0.012 0.000 1.189 37 R HN 0.736 nan 8.270 nan 0.000 0.542 38 E N 1.863 122.080 120.200 0.028 0.000 2.257 38 E HA 0.226 4.578 4.350 0.002 0.000 0.278 38 E C -0.240 176.390 176.600 0.050 0.000 1.049 38 E CA -0.280 56.141 56.400 0.036 0.000 0.876 38 E CB 1.801 31.518 29.700 0.028 0.000 1.035 38 E HN 0.035 nan 8.360 nan 0.000 0.419 39 V N 3.781 123.722 119.914 0.045 0.000 2.555 39 V HA 0.170 4.291 4.120 0.002 0.000 0.302 39 V C -0.095 176.025 176.094 0.043 0.000 1.038 39 V CA -0.896 61.427 62.300 0.038 0.000 0.887 39 V CB 2.005 33.836 31.823 0.014 0.000 0.991 39 V HN 0.423 nan 8.190 nan 0.000 0.434 40 V N 4.442 124.371 119.914 0.025 0.000 2.320 40 V HA 0.269 4.390 4.120 0.002 0.000 0.265 40 V C 0.389 176.470 176.094 -0.022 0.000 1.048 40 V CA -0.522 61.768 62.300 -0.016 0.000 0.865 40 V CB 0.651 32.408 31.823 -0.109 0.000 1.043 40 V HN 0.897 nan 8.190 nan 0.000 0.474 41 E N 4.122 124.337 120.200 0.025 0.000 2.360 41 E HA 0.236 4.587 4.350 0.002 0.000 0.269 41 E C -0.371 176.183 176.600 -0.077 0.000 1.022 41 E CA 0.057 56.476 56.400 0.032 0.000 0.887 41 E CB 0.727 30.507 29.700 0.134 0.000 0.990 41 E HN 0.636 nan 8.360 nan 0.000 0.426 42 H N 2.434 121.414 119.070 -0.149 0.000 2.928 42 H HA 0.136 4.694 4.556 0.002 0.000 0.371 42 H C -0.013 175.293 175.328 -0.036 0.000 1.186 42 H CA -0.672 55.247 56.048 -0.216 0.000 1.134 42 H CB 0.885 30.584 29.762 -0.104 0.000 1.824 42 H HN 0.458 nan 8.280 nan 0.000 0.554 43 F N 1.557 121.421 119.950 -0.142 0.000 2.186 43 F HA 0.092 4.620 4.527 0.002 0.000 0.299 43 F C 1.783 177.709 175.800 0.211 0.000 1.090 43 F CA 1.784 59.848 58.000 0.107 0.000 1.307 43 F CB -0.317 38.709 39.000 0.043 0.000 1.019 43 F HN 0.865 nan 8.300 nan 0.000 0.489 44 G N -0.626 108.587 108.800 0.688 0.000 2.662 44 G HA2 0.378 4.339 3.960 0.002 0.000 0.686 44 G HA3 0.378 4.339 3.960 0.002 0.000 0.686 44 G C -1.074 174.121 174.900 0.493 0.000 1.271 44 G CA -0.703 44.680 45.100 0.471 0.000 0.816 44 G HN 0.764 nan 8.290 nan 0.000 0.608 45 A N -1.098 121.996 122.820 0.457 0.000 2.583 45 A HA 1.123 5.444 4.320 0.002 0.000 0.289 45 A C -0.052 177.728 177.584 0.327 0.000 1.151 45 A CA 0.246 52.500 52.037 0.362 0.000 0.695 45 A CB 1.619 20.790 19.000 0.284 0.000 1.290 45 A HN 2.524 nan 8.150 nan 0.000 0.419 46 V N -3.089 116.968 119.914 0.238 0.000 2.876 46 V HA 0.997 5.119 4.120 0.002 0.000 0.312 46 V C -0.187 176.016 176.094 0.182 0.000 1.085 46 V CA -0.222 62.197 62.300 0.199 0.000 0.945 46 V CB 1.006 33.022 31.823 0.321 0.000 1.017 46 V HN 2.280 nan 8.190 nan 0.000 0.428 47 A N 3.589 126.508 122.820 0.165 0.000 2.515 47 A HA 1.006 5.327 4.320 0.002 0.000 0.296 47 A C -1.301 176.413 177.584 0.216 0.000 1.094 47 A CA -0.747 51.381 52.037 0.151 0.000 0.718 47 A CB 1.749 20.797 19.000 0.079 0.000 1.307 47 A HN 1.016 nan 8.150 nan 0.000 0.408 48 I N 0.285 120.963 120.570 0.181 0.000 2.498 48 I HA 0.447 4.618 4.170 0.002 0.000 0.290 48 I C -0.573 175.581 176.117 0.063 0.000 1.032 48 I CA -0.578 60.829 61.300 0.179 0.000 1.073 48 I CB 2.105 40.232 38.000 0.213 0.000 1.251 48 I HN 0.218 nan 8.210 nan 0.000 0.426 49 V N 5.343 125.273 119.914 0.028 0.000 2.277 49 V HA 0.615 4.736 4.120 0.002 0.000 0.269 49 V C 0.303 176.367 176.094 -0.050 0.000 1.036 49 V CA -0.519 61.776 62.300 -0.007 0.000 0.821 49 V CB 1.030 32.854 31.823 0.001 0.000 1.052 49 V HN 0.845 nan 8.190 nan 0.000 0.462 50 A N 6.824 129.609 122.820 -0.058 0.000 2.478 50 A HA 0.627 4.948 4.320 0.002 0.000 0.327 50 A C -0.111 177.501 177.584 0.046 0.000 1.431 50 A CA -0.329 51.670 52.037 -0.064 0.000 1.014 50 A CB 0.151 19.116 19.000 -0.058 0.000 1.143 50 A HN 0.857 nan 8.150 nan 0.000 0.532 51 M N 3.809 123.432 119.600 0.039 0.000 2.144 51 M HA 0.331 4.812 4.480 0.002 0.000 0.356 51 M C -0.260 176.109 176.300 0.115 0.000 1.217 51 M CA -0.594 54.768 55.300 0.103 0.000 1.087 51 M CB 0.574 33.205 32.600 0.050 0.000 1.609 51 M HN 0.788 nan 8.290 nan 0.000 0.467 52 D N 2.645 123.150 120.400 0.175 0.000 2.478 52 D HA 0.057 4.698 4.640 0.002 0.000 0.269 52 D C 0.257 176.567 176.300 0.017 0.000 1.232 52 D CA -0.282 53.761 54.000 0.072 0.000 1.059 52 D CB 0.313 41.091 40.800 -0.037 0.000 1.104 52 D HN 0.774 nan 8.370 nan 0.000 0.566 53 D N -1.737 118.650 120.400 -0.021 0.000 2.378 53 D HA -0.129 4.512 4.640 0.002 0.000 0.227 53 D C 0.369 176.655 176.300 -0.023 0.000 1.012 53 D CA 0.565 54.552 54.000 -0.021 0.000 0.905 53 D CB -0.201 40.581 40.800 -0.029 0.000 0.895 53 D HN 0.246 nan 8.370 nan 0.000 0.532 54 N N -0.316 118.366 118.700 -0.030 0.000 2.236 54 N HA 0.144 4.885 4.740 0.002 0.000 0.196 54 N C 1.042 176.556 175.510 0.006 0.000 1.114 54 N CA 0.718 53.753 53.050 -0.025 0.000 0.859 54 N CB 1.146 39.599 38.487 -0.056 0.000 0.982 54 N HN 0.369 nan 8.380 nan 0.000 0.493 55 G N 1.335 110.153 108.800 0.030 0.000 2.142 55 G HA2 -0.207 3.754 3.960 0.002 0.000 0.225 55 G HA3 -0.207 3.754 3.960 0.002 0.000 0.225 55 G C -0.392 174.569 174.900 0.101 0.000 1.015 55 G CA -0.419 44.716 45.100 0.058 0.000 0.716 55 G HN 0.238 nan 8.290 nan 0.000 0.508 56 N N 0.111 118.898 118.700 0.144 0.000 2.384 56 N HA 0.778 5.519 4.740 0.002 0.000 0.301 56 N C 0.323 176.085 175.510 0.419 0.000 1.133 56 N CA -0.174 53.033 53.050 0.261 0.000 0.853 56 N CB 2.062 40.707 38.487 0.263 0.000 1.241 56 N HN 0.707 nan 8.380 nan 0.000 0.502 57 I N -2.189 118.602 120.570 0.368 0.000 2.689 57 I HA 0.671 4.842 4.170 0.002 0.000 0.299 57 I C -2.816 173.232 176.117 -0.115 0.000 1.059 57 I CA -2.451 58.951 61.300 0.169 0.000 1.055 57 I CB 2.979 41.022 38.000 0.071 0.000 1.243 57 I HN 0.186 nan 8.210 nan 0.000 0.425 58 P HA 0.441 nan 4.420 nan 0.000 0.288 58 P C -1.392 175.764 177.300 -0.240 0.000 1.267 58 P CA -0.414 62.169 63.100 -0.860 0.000 0.815 58 P CB 1.781 32.741 31.700 -1.234 0.000 0.989 59 M N 2.156 121.755 119.600 -0.003 0.000 2.446 59 M HA 0.354 4.835 4.480 0.002 0.000 0.294 59 M C -0.142 176.398 176.300 0.401 0.000 1.158 59 M CA -1.136 54.291 55.300 0.212 0.000 0.899 59 M CB 2.958 35.705 32.600 0.244 0.000 1.687 59 M HN 0.133 nan 8.290 nan 0.000 0.455 60 V N -0.054 120.031 119.914 0.284 0.000 2.713 60 V HA 0.541 4.662 4.120 0.002 0.000 0.307 60 V C -1.560 174.500 176.094 -0.056 0.000 1.052 60 V CA -0.545 61.848 62.300 0.155 0.000 0.967 60 V CB 1.715 33.573 31.823 0.057 0.000 1.019 60 V HN 0.813 nan 8.190 nan 0.000 0.459 61 Y N 3.033 123.008 120.300 -0.542 0.000 2.587 61 Y HA 0.564 5.116 4.550 0.005 0.000 0.328 61 Y C -0.034 175.629 175.900 -0.395 0.000 0.980 61 Y CA -0.463 57.084 58.100 -0.922 0.000 1.272 61 Y CB 1.030 38.702 38.460 -1.312 0.000 1.094 61 Y HN 0.937 nan 8.280 nan 0.000 0.503 62 Q N 4.579 124.134 119.800 -0.408 0.000 2.309 62 Q HA 0.291 4.632 4.340 0.002 0.000 0.264 62 Q C -1.614 174.229 176.000 -0.262 0.000 1.008 62 Q CA -1.060 54.592 55.803 -0.252 0.000 0.853 62 Q CB 1.530 30.205 28.738 -0.105 0.000 1.314 62 Q HN 0.693 nan 8.270 nan 0.000 0.448 63 Y N 3.388 123.538 120.300 -0.251 0.000 2.442 63 Y HA 0.243 4.793 4.550 0.001 0.000 0.330 63 Y C -0.856 175.005 175.900 -0.066 0.000 1.129 63 Y CA 0.052 58.046 58.100 -0.177 0.000 1.365 63 Y CB 0.644 39.029 38.460 -0.126 0.000 1.233 63 Y HN 0.494 nan 8.280 nan 0.000 0.529 64 R N 6.112 126.173 120.500 -0.733 0.000 2.358 64 R HA 0.087 4.428 4.340 0.002 0.000 0.309 64 R C 0.964 176.846 176.300 -0.697 0.000 1.026 64 R CA -0.345 55.473 56.100 -0.469 0.000 0.909 64 R CB 0.171 30.399 30.300 -0.120 0.000 1.153 64 R HN 1.025 nan 8.270 nan 0.000 0.515 65 H N 2.103 120.808 119.070 -0.608 0.000 2.357 65 H HA -0.196 4.361 4.556 0.001 0.000 0.296 65 H C 0.974 176.136 175.328 -0.277 0.000 1.108 65 H CA 2.639 58.498 56.048 -0.315 0.000 1.273 65 H CB 0.675 30.439 29.762 0.002 0.000 1.367 65 H HN 0.557 nan 8.280 nan 0.000 0.498 66 T N -1.330 112.971 114.554 -0.421 0.000 2.760 66 T HA -0.244 4.107 4.350 0.002 0.000 0.269 66 T C 1.393 175.670 174.700 -0.704 0.000 1.047 66 T CA 1.826 63.547 62.100 -0.632 0.000 1.139 66 T CB -0.669 67.740 68.868 -0.764 0.000 0.855 66 T HN 0.432 nan 8.240 nan 0.000 0.471 67 Y N 1.130 121.305 120.300 -0.209 0.000 2.442 67 Y HA 0.500 5.052 4.550 0.003 0.000 0.250 67 Y C 2.042 177.860 175.900 -0.136 0.000 1.113 67 Y CA -0.770 57.236 58.100 -0.157 0.000 1.273 67 Y CB -0.125 38.252 38.460 -0.139 0.000 1.138 67 Y HN 0.394 nan 8.280 nan 0.000 0.522 68 G N 1.528 110.274 108.800 -0.089 0.000 2.176 68 G HA2 -0.282 3.679 3.960 0.002 0.000 0.252 68 G HA3 -0.282 3.679 3.960 0.002 0.000 0.252 68 G C 0.160 175.132 174.900 0.121 0.000 1.024 68 G CA 0.496 45.632 45.100 0.061 0.000 0.755 68 G HN 0.534 nan 8.290 nan 0.000 0.507 69 R N -2.459 117.989 120.500 -0.088 0.000 2.741 69 R HA 0.676 5.017 4.340 0.002 0.000 0.274 69 R C -0.660 175.548 176.300 -0.153 0.000 1.029 69 R CA -1.281 54.833 56.100 0.024 0.000 0.880 69 R CB 0.881 31.210 30.300 0.048 0.000 1.264 69 R HN 0.120 nan 8.270 nan 0.000 0.465 70 R N 0.651 121.054 120.500 -0.161 0.000 2.410 70 R HA 0.519 4.860 4.340 0.002 0.000 0.288 70 R C -0.540 175.485 176.300 -0.458 0.000 1.051 70 R CA -0.473 55.319 56.100 -0.513 0.000 1.021 70 R CB 0.949 30.531 30.300 -1.196 0.000 1.032 70 R HN 0.365 nan 8.270 nan 0.000 0.481 71 L N 1.551 122.526 121.223 -0.414 0.000 2.370 71 L HA 0.434 4.775 4.340 0.002 0.000 0.266 71 L C -0.890 175.900 176.870 -0.135 0.000 1.002 71 L CA -0.886 53.863 54.840 -0.153 0.000 0.818 71 L CB 1.769 43.785 42.059 -0.070 0.000 1.325 71 L HN 0.511 nan 8.230 nan 0.000 0.418 72 W N 2.139 123.530 121.300 0.151 0.000 2.345 72 W HA 0.377 5.047 4.660 0.016 0.000 0.308 72 W C 0.137 176.666 176.519 0.017 0.000 1.273 72 W CA -0.006 57.413 57.345 0.125 0.000 1.243 72 W CB 0.878 30.350 29.460 0.021 0.000 1.260 72 W HN 0.396 nan 8.180 nan 0.000 0.509 73 E N 2.203 122.536 120.200 0.221 0.000 2.456 73 E HA 0.547 4.898 4.350 0.002 0.000 0.276 73 E C -1.080 175.588 176.600 0.113 0.000 0.981 73 E CA -1.237 55.236 56.400 0.122 0.000 0.814 73 E CB 1.596 31.335 29.700 0.066 0.000 1.382 73 E HN 0.185 nan 8.360 nan 0.000 0.459 74 L N 0.963 122.229 121.223 0.071 0.000 2.399 74 L HA 0.423 4.764 4.340 0.002 0.000 0.265 74 L C -2.245 174.662 176.870 0.062 0.000 1.089 74 L CA -2.128 52.746 54.840 0.056 0.000 0.802 74 L CB 0.429 42.514 42.059 0.043 0.000 1.180 74 L HN 0.182 nan 8.230 nan 0.000 0.454 75 P HA 0.172 nan 4.420 nan 0.000 0.267 75 P C -1.082 176.273 177.300 0.091 0.000 1.205 75 P CA 0.222 63.361 63.100 0.065 0.000 0.765 75 P CB 0.832 32.568 31.700 0.059 0.000 0.828 76 A N 2.735 125.609 122.820 0.091 0.000 2.612 76 A HA 0.859 5.180 4.320 0.002 0.000 0.293 76 A C -0.760 176.887 177.584 0.105 0.000 1.075 76 A CA -0.241 51.861 52.037 0.108 0.000 0.680 76 A CB 1.758 20.819 19.000 0.102 0.000 1.279 76 A HN 0.577 nan 8.150 nan 0.000 0.411 77 G N -0.304 108.570 108.800 0.122 0.000 2.698 77 G HA2 0.576 4.537 3.960 0.002 0.000 0.293 77 G HA3 0.576 4.537 3.960 0.002 0.000 0.293 77 G C -1.059 173.926 174.900 0.141 0.000 1.437 77 G CA -0.744 44.423 45.100 0.112 0.000 0.852 77 G HN 0.753 nan 8.290 nan 0.000 0.499 78 L N 0.027 121.328 121.223 0.130 0.000 2.464 78 L HA 0.330 4.671 4.340 0.002 0.000 0.264 78 L C 0.492 177.396 176.870 0.057 0.000 1.199 78 L CA -0.540 54.392 54.840 0.154 0.000 0.818 78 L CB 0.848 42.990 42.059 0.138 0.000 1.102 78 L HN 0.298 nan 8.230 nan 0.000 0.473 79 L N 2.385 123.653 121.223 0.076 0.000 2.719 79 L HA 0.091 4.432 4.340 0.002 0.000 0.236 79 L C 0.014 176.640 176.870 -0.406 0.000 1.285 79 L CA -0.202 54.630 54.840 -0.013 0.000 1.222 79 L CB -0.441 41.711 42.059 0.155 0.000 1.493 79 L HN 0.642 nan 8.230 nan 0.000 0.415 80 D N -0.605 119.420 120.400 -0.626 0.000 2.427 80 D HA 0.045 4.686 4.640 0.002 0.000 0.224 80 D C 0.202 176.176 176.300 -0.545 0.000 1.157 80 D CA -0.092 53.197 54.000 -1.185 0.000 0.828 80 D CB 0.350 40.619 40.800 -0.886 0.000 0.974 80 D HN 0.041 nan 8.370 nan 0.000 0.498 81 V N 0.973 120.699 119.914 -0.313 0.000 2.289 81 V HA 0.581 4.702 4.120 0.002 0.000 0.272 81 V C 0.561 176.590 176.094 -0.109 0.000 1.026 81 V CA -1.422 60.779 62.300 -0.165 0.000 0.807 81 V CB 0.494 32.252 31.823 -0.110 0.000 1.044 81 V HN 0.375 nan 8.190 nan 0.000 0.443 82 A N 3.425 126.192 122.820 -0.087 0.000 2.580 82 A HA 0.437 4.758 4.320 0.002 0.000 0.244 82 A C 1.687 179.255 177.584 -0.027 0.000 1.045 82 A CA 1.151 53.167 52.037 -0.036 0.000 0.761 82 A CB -0.463 18.526 19.000 -0.020 0.000 0.962 82 A HN 2.133 nan 8.150 nan 0.000 0.512 83 G N 1.299 110.093 108.800 -0.011 0.000 2.284 83 G HA2 -0.282 3.679 3.960 0.002 0.000 0.247 83 G HA3 -0.282 3.679 3.960 0.002 0.000 0.247 83 G C 0.313 175.208 174.900 -0.009 0.000 1.012 83 G CA 0.592 45.688 45.100 -0.007 0.000 0.618 83 G HN 1.148 nan 8.290 nan 0.000 0.521 84 E N 2.258 122.446 120.200 -0.020 0.000 2.299 84 E HA 0.411 4.762 4.350 0.002 0.000 0.272 84 E C -2.084 174.516 176.600 0.001 0.000 1.043 84 E CA -1.669 54.715 56.400 -0.027 0.000 0.895 84 E CB 0.589 30.261 29.700 -0.048 0.000 1.011 84 E HN 0.211 nan 8.360 nan 0.000 0.432 85 P HA 0.012 nan 4.420 nan 0.000 0.268 85 P C -2.301 175.037 177.300 0.064 0.000 1.204 85 P CA -0.963 62.165 63.100 0.046 0.000 0.768 85 P CB 0.523 32.236 31.700 0.021 0.000 0.842 86 P HA -0.256 nan 4.420 nan 0.000 0.216 86 P C 1.339 178.705 177.300 0.109 0.000 1.153 86 P CA 1.526 64.781 63.100 0.257 0.000 0.858 86 P CB -0.197 31.790 31.700 0.478 0.000 0.789 87 H N -0.287 118.724 119.070 -0.098 0.000 2.319 87 H HA -0.147 4.410 4.556 0.001 0.000 0.297 87 H C 1.858 176.847 175.328 -0.564 0.000 1.097 87 H CA 1.577 57.326 56.048 -0.498 0.000 1.285 87 H CB -1.170 28.387 29.762 -0.342 0.000 1.368 87 H HN 0.009 nan 8.280 nan 0.000 0.495 88 L N -0.476 120.453 121.223 -0.491 0.000 1.994 88 L HA -0.182 4.159 4.340 0.002 0.000 0.208 88 L C 2.226 178.904 176.870 -0.320 0.000 1.071 88 L CA 2.009 56.555 54.840 -0.490 0.000 0.745 88 L CB -0.627 41.256 42.059 -0.293 0.000 0.892 88 L HN 0.360 nan 8.230 nan 0.000 0.431 89 T N 0.178 114.628 114.554 -0.173 0.000 2.699 89 T HA -0.231 4.120 4.350 0.002 0.000 0.268 89 T C 1.851 176.506 174.700 -0.074 0.000 1.036 89 T CA 1.424 63.475 62.100 -0.081 0.000 1.147 89 T CB -0.398 68.474 68.868 0.007 0.000 0.862 89 T HN 0.569 nan 8.240 nan 0.000 0.446 90 A N 1.282 124.030 122.820 -0.121 0.000 1.902 90 A HA 0.183 4.504 4.320 0.002 0.000 0.217 90 A C 2.633 180.180 177.584 -0.062 0.000 1.181 90 A CA 1.796 53.801 52.037 -0.053 0.000 0.623 90 A CB -1.022 17.878 19.000 -0.167 0.000 0.818 90 A HN 0.521 nan 8.150 nan 0.000 0.443 91 A N -0.822 121.761 122.820 -0.395 0.000 1.929 91 A HA -0.098 4.223 4.320 0.002 0.000 0.216 91 A C 2.269 179.831 177.584 -0.038 0.000 1.176 91 A CA 1.398 53.292 52.037 -0.239 0.000 0.628 91 A CB -0.463 18.200 19.000 -0.561 0.000 0.816 91 A HN 0.407 nan 8.150 nan 0.000 0.444 92 R N -0.251 120.192 120.500 -0.095 0.000 2.081 92 R HA -0.146 4.195 4.340 0.002 0.000 0.235 92 R C 1.939 178.249 176.300 0.017 0.000 1.131 92 R CA 1.891 57.967 56.100 -0.040 0.000 0.960 92 R CB -0.259 30.003 30.300 -0.063 0.000 0.856 92 R HN 0.518 nan 8.270 nan 0.000 0.436 93 E N 0.536 120.758 120.200 0.036 0.000 2.107 93 E HA -0.129 4.222 4.350 0.002 0.000 0.191 93 E C 1.833 178.490 176.600 0.095 0.000 0.982 93 E CA 0.584 57.024 56.400 0.067 0.000 0.809 93 E CB -0.276 29.474 29.700 0.084 0.000 0.756 93 E HN 0.195 nan 8.360 nan 0.000 0.459 94 L N 0.552 121.862 121.223 0.145 0.000 2.093 94 L HA -0.077 4.264 4.340 0.002 0.000 0.208 94 L C 2.315 179.257 176.870 0.120 0.000 1.085 94 L CA 1.729 56.666 54.840 0.161 0.000 0.755 94 L CB -0.340 41.887 42.059 0.280 0.000 0.904 94 L HN 0.020 nan 8.230 nan 0.000 0.435 95 R N -0.296 120.270 120.500 0.110 0.000 2.064 95 R HA -0.156 4.185 4.340 0.002 0.000 0.228 95 R C 2.160 178.499 176.300 0.066 0.000 1.144 95 R CA 1.983 58.134 56.100 0.085 0.000 0.932 95 R CB -0.302 30.036 30.300 0.063 0.000 0.833 95 R HN 0.513 nan 8.270 nan 0.000 0.429 96 E N -0.132 120.100 120.200 0.053 0.000 2.085 96 E HA -0.238 4.113 4.350 0.002 0.000 0.194 96 E C 1.969 178.597 176.600 0.047 0.000 0.994 96 E CA 1.375 57.801 56.400 0.043 0.000 0.801 96 E CB -0.046 29.675 29.700 0.034 0.000 0.743 96 E HN 0.302 nan 8.360 nan 0.000 0.453 97 E N 0.186 120.417 120.200 0.052 0.000 2.051 97 E HA -0.102 4.249 4.350 0.002 0.000 0.189 97 E C 1.691 178.318 176.600 0.044 0.000 0.979 97 E CA 1.226 57.654 56.400 0.047 0.000 0.803 97 E CB 0.503 30.233 29.700 0.049 0.000 0.761 97 E HN 0.219 nan 8.360 nan 0.000 0.451 98 V N -3.980 115.961 119.914 0.046 0.000 3.252 98 V HA 0.507 4.628 4.120 0.002 0.000 0.320 98 V C 0.917 177.062 176.094 0.086 0.000 1.459 98 V CA -0.014 62.311 62.300 0.041 0.000 1.095 98 V CB 0.051 31.854 31.823 -0.032 0.000 0.997 98 V HN 0.220 nan 8.190 nan 0.000 0.469 99 G N 1.496 110.347 108.800 0.086 0.000 2.338 99 G HA2 -0.228 3.733 3.960 0.002 0.000 0.296 99 G HA3 -0.228 3.733 3.960 0.002 0.000 0.296 99 G C -0.369 174.603 174.900 0.120 0.000 1.040 99 G CA 0.973 46.131 45.100 0.097 0.000 1.004 99 G HN 0.633 nan 8.290 nan 0.000 0.509 100 L N -1.282 120.015 121.223 0.123 0.000 2.371 100 L HA 0.710 5.051 4.340 0.002 0.000 0.262 100 L C 0.099 177.056 176.870 0.145 0.000 1.006 100 L CA -0.917 54.007 54.840 0.139 0.000 0.818 100 L CB 2.381 44.532 42.059 0.154 0.000 1.354 100 L HN 0.249 nan 8.230 nan 0.000 0.415 101 Q N 0.904 120.790 119.800 0.143 0.000 2.375 101 Q HA 0.797 5.138 4.340 0.002 0.000 0.271 101 Q C -1.426 174.672 176.000 0.162 0.000 1.074 101 Q CA -0.674 55.236 55.803 0.178 0.000 0.808 101 Q CB 3.015 31.835 28.738 0.136 0.000 1.327 101 Q HN 0.742 nan 8.270 nan 0.000 0.441 102 A N 1.415 124.378 122.820 0.239 0.000 2.371 102 A HA 0.500 4.821 4.320 0.002 0.000 0.311 102 A C 0.103 177.810 177.584 0.205 0.000 1.068 102 A CA -0.508 51.575 52.037 0.078 0.000 0.744 102 A CB 1.676 20.478 19.000 -0.331 0.000 1.239 102 A HN 0.800 nan 8.150 nan 0.000 0.435 103 S N 0.451 116.212 115.700 0.102 0.000 2.406 103 S HA 0.009 4.480 4.470 0.002 0.000 0.228 103 S C 0.791 175.492 174.600 0.169 0.000 1.020 103 S CA 1.448 59.730 58.200 0.138 0.000 0.965 103 S CB 0.042 63.287 63.200 0.075 0.000 0.798 103 S HN 0.810 nan 8.310 nan 0.000 0.488 104 T N 1.423 116.005 114.554 0.046 0.000 2.829 104 T HA 0.490 4.841 4.350 0.002 0.000 0.280 104 T C -1.336 173.287 174.700 -0.129 0.000 0.999 104 T CA -0.415 61.709 62.100 0.041 0.000 0.983 104 T CB 0.980 69.844 68.868 -0.007 0.000 0.968 104 T HN 0.253 nan 8.240 nan 0.000 0.446 105 W N 2.003 123.300 121.300 -0.006 0.000 2.781 105 W HA 0.556 5.221 4.660 0.009 0.000 0.333 105 W C -0.150 176.360 176.519 -0.015 0.000 1.047 105 W CA -0.646 56.683 57.345 -0.027 0.000 1.236 105 W CB 1.460 30.833 29.460 -0.146 0.000 1.394 105 W HN 0.533 nan 8.180 nan 0.000 0.466 106 Q N 1.182 121.118 119.800 0.226 0.000 2.495 106 Q HA 0.624 4.965 4.340 0.002 0.000 0.287 106 Q C -1.259 174.862 176.000 0.201 0.000 1.078 106 Q CA -1.392 54.509 55.803 0.164 0.000 0.793 106 Q CB 2.858 31.637 28.738 0.068 0.000 1.459 106 Q HN 0.117 nan 8.270 nan 0.000 0.422 107 V N 2.447 122.410 119.914 0.082 0.000 2.408 107 V HA 0.021 4.142 4.120 0.002 0.000 0.267 107 V C 0.415 176.461 176.094 -0.079 0.000 1.047 107 V CA 0.149 62.406 62.300 -0.071 0.000 0.937 107 V CB 0.892 32.632 31.823 -0.139 0.000 0.999 107 V HN 0.682 nan 8.190 nan 0.000 0.472 108 L N 6.596 127.756 121.223 -0.106 0.000 2.062 108 L HA 0.407 4.748 4.340 0.002 0.000 0.202 108 L C 0.522 177.335 176.870 -0.096 0.000 1.079 108 L CA 1.705 56.502 54.840 -0.071 0.000 0.755 108 L CB 0.468 42.498 42.059 -0.048 0.000 0.913 108 L HN 0.459 nan 8.230 nan 0.000 0.445 109 V N -0.342 119.482 119.914 -0.151 0.000 3.023 109 V HA 0.410 4.531 4.120 0.002 0.000 0.294 109 V C -1.985 173.980 176.094 -0.214 0.000 1.324 109 V CA -0.951 61.265 62.300 -0.141 0.000 0.979 109 V CB 2.041 33.818 31.823 -0.076 0.000 1.093 109 V HN 0.262 nan 8.190 nan 0.000 0.434 110 D N 4.944 125.228 120.400 -0.194 0.000 2.198 110 D HA 0.736 5.377 4.640 0.002 0.000 0.247 110 D C -0.560 175.698 176.300 -0.071 0.000 1.010 110 D CA 0.065 53.934 54.000 -0.218 0.000 0.880 110 D CB 1.981 42.657 40.800 -0.206 0.000 1.209 110 D HN 0.777 nan 8.370 nan 0.000 0.451 111 L N -1.590 119.620 121.223 -0.022 0.000 2.445 111 L HA 0.621 4.962 4.340 0.002 0.000 0.262 111 L C -1.300 175.593 176.870 0.038 0.000 0.974 111 L CA -1.005 53.837 54.840 0.004 0.000 0.822 111 L CB 2.549 44.596 42.059 -0.021 0.000 1.339 111 L HN -0.123 nan 8.230 nan 0.000 0.409 112 D N 2.254 122.662 120.400 0.013 0.000 2.412 112 D HA 0.202 4.843 4.640 0.002 0.000 0.224 112 D C 1.291 177.550 176.300 -0.068 0.000 1.093 112 D CA 0.107 54.097 54.000 -0.016 0.000 0.850 112 D CB 2.123 42.907 40.800 -0.025 0.000 1.046 112 D HN 0.856 nan 8.370 nan 0.000 0.507 113 T N 0.330 114.826 114.554 -0.095 0.000 2.580 113 T HA -0.167 4.184 4.350 0.002 0.000 0.265 113 T C 1.020 175.612 174.700 -0.180 0.000 1.063 113 T CA 0.882 62.907 62.100 -0.125 0.000 1.170 113 T CB 0.070 68.849 68.868 -0.149 0.000 0.863 113 T HN 0.321 nan 8.240 nan 0.000 0.418 114 A N 1.988 124.613 122.820 -0.325 0.000 2.978 114 A HA 0.664 4.985 4.320 0.002 0.000 0.341 114 A C -1.902 175.392 177.584 -0.483 0.000 1.105 114 A CA -1.434 50.307 52.037 -0.494 0.000 0.819 114 A CB 0.991 19.339 19.000 -1.087 0.000 1.080 114 A HN 0.241 nan 8.150 nan 0.000 0.476 115 P HA -0.151 nan 4.420 nan 0.000 0.220 115 P C 1.710 178.912 177.300 -0.164 0.000 1.144 115 P CA 1.954 64.945 63.100 -0.181 0.000 0.800 115 P CB 0.349 31.985 31.700 -0.107 0.000 0.772 116 G N -1.067 107.648 108.800 -0.142 0.000 2.448 116 G HA2 -0.154 3.807 3.960 0.002 0.000 0.218 116 G HA3 -0.154 3.807 3.960 0.002 0.000 0.218 116 G C 0.772 175.716 174.900 0.075 0.000 1.135 116 G CA 0.600 45.699 45.100 -0.001 0.000 0.784 116 G HN 0.431 nan 8.290 nan 0.000 0.543 117 F N -1.336 118.571 119.950 -0.073 0.000 2.974 117 F HA 0.569 5.097 4.527 0.002 0.000 0.357 117 F C -0.061 175.680 175.800 -0.099 0.000 1.114 117 F CA -0.544 57.407 58.000 -0.082 0.000 1.099 117 F CB 0.237 39.183 39.000 -0.089 0.000 1.205 117 F HN 0.052 nan 8.300 nan 0.000 0.535 118 S N 0.832 116.247 115.700 -0.475 0.000 2.595 118 S HA 0.401 4.873 4.470 0.002 0.000 0.281 118 S C -0.370 174.086 174.600 -0.239 0.000 1.117 118 S CA -0.121 57.884 58.200 -0.324 0.000 0.873 118 S CB 1.389 64.311 63.200 -0.462 0.000 1.108 118 S HN 0.311 nan 8.310 nan 0.000 0.477 119 D N 1.136 121.454 120.400 -0.136 0.000 2.340 119 D HA 0.098 4.739 4.640 0.002 0.000 0.217 119 D C 0.423 176.673 176.300 -0.084 0.000 1.081 119 D CA -0.203 53.739 54.000 -0.097 0.000 0.842 119 D CB -0.135 40.634 40.800 -0.051 0.000 0.934 119 D HN 0.654 nan 8.370 nan 0.000 0.511 120 E N 0.380 120.504 120.200 -0.127 0.000 2.413 120 E HA 0.169 4.520 4.350 0.002 0.000 0.263 120 E C -0.895 175.666 176.600 -0.065 0.000 1.015 120 E CA -0.067 56.256 56.400 -0.127 0.000 0.916 120 E CB 0.566 29.990 29.700 -0.460 0.000 0.947 120 E HN 0.055 nan 8.360 nan 0.000 0.440 121 S N 2.913 118.653 115.700 0.067 0.000 2.541 121 S HA 0.494 4.966 4.470 0.002 0.000 0.280 121 S C -1.478 173.406 174.600 0.473 0.000 1.112 121 S CA -0.761 57.578 58.200 0.232 0.000 0.925 121 S CB 1.551 64.914 63.200 0.271 0.000 1.067 121 S HN 0.322 nan 8.310 nan 0.000 0.479 122 V N 4.430 124.552 119.914 0.346 0.000 2.540 122 V HA 0.591 4.712 4.120 0.002 0.000 0.302 122 V C -0.053 175.950 176.094 -0.151 0.000 1.035 122 V CA -0.901 61.523 62.300 0.208 0.000 0.873 122 V CB 1.666 33.534 31.823 0.076 0.000 0.992 122 V HN 0.871 nan 8.190 nan 0.000 0.428 123 R N 3.576 123.742 120.500 -0.557 0.000 2.255 123 R HA 0.690 5.031 4.340 0.002 0.000 0.326 123 R C -1.453 174.498 176.300 -0.582 0.000 0.986 123 R CA -0.309 55.206 56.100 -0.975 0.000 0.847 123 R CB 1.507 30.777 30.300 -1.716 0.000 1.111 123 R HN 0.533 nan 8.270 nan 0.000 0.452 124 V N 6.083 125.709 119.914 -0.480 0.000 2.370 124 V HA 0.341 4.463 4.120 0.002 0.000 0.283 124 V C -0.778 175.135 176.094 -0.301 0.000 1.023 124 V CA -0.590 61.557 62.300 -0.254 0.000 0.857 124 V CB 0.884 32.630 31.823 -0.129 0.000 0.985 124 V HN 0.668 nan 8.190 nan 0.000 0.443 125 Y N 4.108 124.422 120.300 0.022 0.000 2.419 125 Y HA 0.645 5.195 4.550 0.000 0.000 0.328 125 Y C -0.049 175.844 175.900 -0.012 0.000 1.162 125 Y CA -0.950 57.192 58.100 0.070 0.000 1.174 125 Y CB 1.662 40.312 38.460 0.317 0.000 1.228 125 Y HN 0.516 nan 8.280 nan 0.000 0.473 126 L N 2.778 124.070 121.223 0.116 0.000 2.276 126 L HA 0.802 5.143 4.340 0.002 0.000 0.286 126 L C -0.680 176.076 176.870 -0.189 0.000 1.024 126 L CA -0.637 54.185 54.840 -0.030 0.000 0.826 126 L CB 0.224 42.273 42.059 -0.017 0.000 1.211 126 L HN 0.638 nan 8.230 nan 0.000 0.422 127 A N 3.573 126.165 122.820 -0.381 0.000 2.303 127 A HA 0.840 5.161 4.320 0.002 0.000 0.320 127 A C -0.060 177.295 177.584 -0.381 0.000 1.192 127 A CA 0.092 51.687 52.037 -0.736 0.000 0.821 127 A CB 0.761 18.985 19.000 -1.292 0.000 1.188 127 A HN 0.809 nan 8.150 nan 0.000 0.492 128 T N -1.592 112.776 114.554 -0.310 0.000 2.864 128 T HA 0.725 5.077 4.350 0.002 0.000 0.289 128 T C 0.482 175.120 174.700 -0.103 0.000 1.082 128 T CA -0.183 61.833 62.100 -0.142 0.000 1.009 128 T CB 1.186 70.003 68.868 -0.085 0.000 1.234 128 T HN 2.390 nan 8.240 nan 0.000 0.526 129 G N 0.922 109.697 108.800 -0.042 0.000 2.385 129 G HA2 -0.129 3.832 3.960 0.002 0.000 0.294 129 G HA3 -0.129 3.832 3.960 0.002 0.000 0.294 129 G C -0.303 174.597 174.900 -0.000 0.000 1.070 129 G CA -0.038 45.053 45.100 -0.014 0.000 1.172 129 G HN 0.884 nan 8.290 nan 0.000 0.516 130 L N 0.735 121.964 121.223 0.010 0.000 2.375 130 L HA 0.735 5.076 4.340 0.002 0.000 0.271 130 L C 0.777 177.676 176.870 0.047 0.000 1.107 130 L CA -0.800 54.065 54.840 0.042 0.000 0.806 130 L CB 0.954 43.063 42.059 0.083 0.000 1.146 130 L HN 0.178 nan 8.230 nan 0.000 0.447 131 R N 1.603 122.144 120.500 0.068 0.000 2.628 131 R HA 0.370 4.711 4.340 0.002 0.000 0.288 131 R C -1.057 175.292 176.300 0.081 0.000 0.980 131 R CA -0.748 55.388 56.100 0.060 0.000 0.891 131 R CB 2.096 32.431 30.300 0.058 0.000 1.188 131 R HN 0.598 nan 8.270 nan 0.000 0.450 132 E N 2.126 122.369 120.200 0.071 0.000 2.089 132 E HA 0.250 4.601 4.350 0.002 0.000 0.284 132 E C 0.287 176.929 176.600 0.071 0.000 1.023 132 E CA -0.502 55.951 56.400 0.088 0.000 0.819 132 E CB 1.309 31.056 29.700 0.079 0.000 1.076 132 E HN 0.369 nan 8.360 nan 0.000 0.396 133 V N 0.520 120.480 119.914 0.077 0.000 3.234 133 V HA 0.966 5.087 4.120 0.002 0.000 0.317 133 V C 0.631 176.760 176.094 0.058 0.000 1.147 133 V CA 0.194 62.531 62.300 0.061 0.000 1.037 133 V CB 1.120 32.980 31.823 0.061 0.000 1.148 133 V HN 0.847 nan 8.190 nan 0.000 0.455 134 G N 0.496 109.324 108.800 0.046 0.000 2.466 134 G HA2 0.375 4.336 3.960 0.002 0.000 0.218 134 G HA3 0.375 4.336 3.960 0.002 0.000 0.218 134 G C -0.267 174.655 174.900 0.036 0.000 1.237 134 G CA 0.911 46.035 45.100 0.041 0.000 0.954 134 G HN 2.351 nan 8.290 nan 0.000 0.580 147 M N 0.399 120.106 119.600 0.178 0.000 2.603 147 M HA 0.910 5.391 4.480 0.002 0.000 0.275 147 M C -1.004 175.475 176.300 0.298 0.000 1.226 147 M CA -0.353 55.093 55.300 0.244 0.000 0.870 147 M CB 1.466 34.124 32.600 0.098 0.000 1.716 147 M HN 0.866 nan 8.290 nan 0.000 0.482 148 G N 0.018 109.006 108.800 0.313 0.000 2.690 148 G HA2 0.671 4.632 3.960 0.002 0.000 0.293 148 G HA3 0.671 4.632 3.960 0.002 0.000 0.293 148 G C -2.661 172.163 174.900 -0.127 0.000 1.399 148 G CA -0.703 44.433 45.100 0.060 0.000 0.890 148 G HN 0.770 nan 8.290 nan 0.000 0.485 149 W N 0.578 121.741 121.300 -0.227 0.000 2.349 149 W HA 0.649 5.306 4.660 -0.005 0.000 0.309 149 W C -1.066 175.243 176.519 -0.350 0.000 1.083 149 W CA -0.393 56.871 57.345 -0.135 0.000 1.224 149 W CB 1.495 30.904 29.460 -0.085 0.000 1.256 149 W HN 0.356 nan 8.180 nan 0.000 0.461 150 Y N 3.639 124.012 120.300 0.122 0.000 2.446 150 Y HA 0.449 4.996 4.550 -0.005 0.000 0.345 150 Y C -2.051 173.885 175.900 0.060 0.000 0.984 150 Y CA -3.216 54.896 58.100 0.021 0.000 1.058 150 Y CB 1.182 39.581 38.460 -0.101 0.000 1.220 150 Y HN 0.150 nan 8.280 nan 0.000 0.455 151 P HA 0.191 nan 4.420 nan 0.000 0.271 151 P C 0.826 178.196 177.300 0.117 0.000 1.218 151 P CA 0.058 63.232 63.100 0.122 0.000 0.780 151 P CB 0.905 32.648 31.700 0.070 0.000 0.901 152 I N 1.736 122.373 120.570 0.111 0.000 2.194 152 I HA -0.332 3.840 4.170 0.002 0.000 0.246 152 I C 2.082 178.231 176.117 0.054 0.000 1.093 152 I CA 1.965 63.325 61.300 0.101 0.000 1.355 152 I CB -0.631 37.454 38.000 0.143 0.000 1.046 152 I HN 0.408 nan 8.210 nan 0.000 0.413 153 A N 0.318 123.182 122.820 0.075 0.000 1.930 153 A HA -0.249 4.072 4.320 0.002 0.000 0.217 153 A C 2.208 179.742 177.584 -0.084 0.000 1.175 153 A CA 1.965 53.999 52.037 -0.005 0.000 0.627 153 A CB -0.460 18.587 19.000 0.078 0.000 0.815 153 A HN 0.416 nan 8.150 nan 0.000 0.443 154 E N 0.315 120.502 120.200 -0.022 0.000 2.072 154 E HA -0.002 4.349 4.350 0.002 0.000 0.191 154 E C 1.989 178.541 176.600 -0.079 0.000 0.985 154 E CA 1.471 57.856 56.400 -0.027 0.000 0.801 154 E CB -0.480 29.244 29.700 0.039 0.000 0.750 154 E HN 0.435 nan 8.360 nan 0.000 0.452 155 A N 0.851 123.622 122.820 -0.081 0.000 1.940 155 A HA -0.079 4.242 4.320 0.002 0.000 0.219 155 A C 2.435 179.901 177.584 -0.197 0.000 1.176 155 A CA 2.106 54.030 52.037 -0.188 0.000 0.631 155 A CB -1.016 17.896 19.000 -0.146 0.000 0.814 155 A HN 0.392 nan 8.150 nan 0.000 0.446 156 A N -0.242 122.446 122.820 -0.221 0.000 1.902 156 A HA -0.147 4.174 4.320 0.002 0.000 0.217 156 A C 2.239 179.683 177.584 -0.233 0.000 1.181 156 A CA 1.438 53.293 52.037 -0.303 0.000 0.623 156 A CB -0.446 18.150 19.000 -0.674 0.000 0.818 156 A HN 0.544 nan 8.150 nan 0.000 0.443 157 R N -0.751 119.631 120.500 -0.198 0.000 2.115 157 R HA -0.051 4.290 4.340 0.002 0.000 0.230 157 R C 2.372 178.599 176.300 -0.121 0.000 1.111 157 R CA 1.254 57.271 56.100 -0.138 0.000 0.976 157 R CB -0.244 29.995 30.300 -0.102 0.000 0.870 157 R HN 0.498 nan 8.270 nan 0.000 0.445 158 R N 0.134 120.547 120.500 -0.144 0.000 2.075 158 R HA -0.077 4.264 4.340 0.002 0.000 0.232 158 R C 2.299 178.524 176.300 -0.125 0.000 1.126 158 R CA 1.212 57.222 56.100 -0.149 0.000 0.963 158 R CB -0.384 29.773 30.300 -0.239 0.000 0.858 158 R HN 0.028 nan 8.270 nan 0.000 0.435 159 V N 1.339 121.173 119.914 -0.132 0.000 2.233 159 V HA -0.232 3.889 4.120 0.002 0.000 0.247 159 V C 2.115 178.159 176.094 -0.083 0.000 1.050 159 V CA 1.467 63.705 62.300 -0.102 0.000 1.010 159 V CB -0.393 31.366 31.823 -0.105 0.000 0.637 159 V HN 0.327 nan 8.190 nan 0.000 0.444 160 L N -0.079 121.090 121.223 -0.090 0.000 2.633 160 L HA -0.043 4.298 4.340 0.002 0.000 0.235 160 L C 2.184 179.018 176.870 -0.060 0.000 1.163 160 L CA 1.514 56.310 54.840 -0.073 0.000 0.859 160 L CB -1.067 40.945 42.059 -0.079 0.000 0.973 160 L HN 0.391 nan 8.230 nan 0.000 0.451 161 R N -1.005 119.457 120.500 -0.063 0.000 2.437 161 R HA 0.158 4.499 4.340 0.002 0.000 0.257 161 R C 1.252 177.528 176.300 -0.041 0.000 0.927 161 R CA 0.692 56.762 56.100 -0.050 0.000 1.078 161 R CB 0.502 30.769 30.300 -0.054 0.000 1.161 161 R HN 0.262 nan 8.270 nan 0.000 0.529 162 G N 1.163 109.936 108.800 -0.045 0.000 2.159 162 G HA2 -0.290 3.671 3.960 0.002 0.000 0.256 162 G HA3 -0.290 3.671 3.960 0.002 0.000 0.256 162 G C 0.420 175.307 174.900 -0.021 0.000 0.977 162 G CA 0.558 45.637 45.100 -0.035 0.000 0.652 162 G HN 0.513 nan 8.290 nan 0.000 0.531 163 E N -0.648 119.536 120.200 -0.028 0.000 2.371 163 E HA 0.238 4.590 4.350 0.002 0.000 0.194 163 E C 0.816 177.434 176.600 0.029 0.000 1.012 163 E CA 0.450 56.849 56.400 -0.001 0.000 0.860 163 E CB 0.419 30.085 29.700 -0.055 0.000 0.811 163 E HN 0.614 nan 8.360 nan 0.000 0.502 164 I N 1.233 121.792 120.570 -0.019 0.000 2.439 164 I HA 0.060 4.231 4.170 0.002 0.000 0.283 164 I C 0.499 176.603 176.117 -0.022 0.000 1.023 164 I CA -0.375 60.925 61.300 0.000 0.000 1.100 164 I CB 1.987 39.947 38.000 -0.067 0.000 1.238 164 I HN -0.139 nan 8.210 nan 0.000 0.445 165 V N 1.449 121.351 119.914 -0.021 0.000 3.539 165 V HA 0.210 4.331 4.120 0.002 0.000 0.262 165 V C 0.957 177.012 176.094 -0.065 0.000 1.381 165 V CA -0.151 62.110 62.300 -0.066 0.000 1.060 165 V CB 0.011 31.762 31.823 -0.121 0.000 0.842 165 V HN 0.791 nan 8.190 nan 0.000 0.445 166 N N 2.850 121.529 118.700 -0.036 0.000 2.359 166 N HA -0.088 4.653 4.740 0.002 0.000 0.261 166 N C 1.584 177.089 175.510 -0.008 0.000 1.267 166 N CA 1.174 54.218 53.050 -0.010 0.000 0.864 166 N CB 1.611 40.112 38.487 0.023 0.000 1.063 166 N HN 0.635 nan 8.380 nan 0.000 0.474 167 S N 4.659 120.356 115.700 -0.004 0.000 2.383 167 S HA -0.163 4.308 4.470 0.002 0.000 0.229 167 S C 1.958 176.552 174.600 -0.009 0.000 1.030 167 S CA 0.853 59.047 58.200 -0.010 0.000 1.002 167 S CB -0.286 62.910 63.200 -0.008 0.000 0.829 167 S HN 0.661 nan 8.310 nan 0.000 0.467 168 I N 2.042 122.613 120.570 0.001 0.000 2.286 168 I HA -0.047 4.124 4.170 0.002 0.000 0.245 168 I C 3.073 179.190 176.117 -0.000 0.000 1.104 168 I CA 1.025 62.326 61.300 0.001 0.000 1.397 168 I CB -0.626 37.384 38.000 0.017 0.000 1.072 168 I HN 0.439 nan 8.210 nan 0.000 0.417 169 A N 1.049 123.873 122.820 0.006 0.000 1.898 169 A HA -0.133 4.188 4.320 0.002 0.000 0.216 169 A C 2.324 179.897 177.584 -0.018 0.000 1.181 169 A CA 1.315 53.354 52.037 0.002 0.000 0.620 169 A CB -0.746 18.265 19.000 0.019 0.000 0.819 169 A HN 0.338 nan 8.150 nan 0.000 0.442 170 I N -0.237 120.320 120.570 -0.022 0.000 2.127 170 I HA -0.321 3.850 4.170 0.002 0.000 0.241 170 I C 3.026 179.127 176.117 -0.028 0.000 1.075 170 I CA 1.172 62.452 61.300 -0.033 0.000 1.334 170 I CB -0.382 37.598 38.000 -0.034 0.000 1.040 170 I HN 0.379 nan 8.210 nan 0.000 0.405 171 A N 0.863 123.670 122.820 -0.023 0.000 1.865 171 A HA -0.168 4.153 4.320 0.002 0.000 0.217 171 A C 2.434 180.007 177.584 -0.017 0.000 1.191 171 A CA 2.097 54.121 52.037 -0.021 0.000 0.623 171 A CB -1.551 17.433 19.000 -0.027 0.000 0.826 171 A HN 0.474 nan 8.150 nan 0.000 0.444 172 G N -0.696 108.093 108.800 -0.018 0.000 2.421 172 G HA2 -0.126 3.835 3.960 0.002 0.000 0.216 172 G HA3 -0.126 3.835 3.960 0.002 0.000 0.216 172 G C 1.540 176.438 174.900 -0.002 0.000 1.171 172 G CA 1.334 46.427 45.100 -0.013 0.000 0.775 172 G HN 0.331 nan 8.290 nan 0.000 0.543 173 V N 0.986 120.893 119.914 -0.011 0.000 2.261 173 V HA -0.110 4.011 4.120 0.002 0.000 0.246 173 V C 2.899 179.003 176.094 0.016 0.000 1.047 173 V CA 1.521 63.813 62.300 -0.013 0.000 1.015 173 V CB -0.439 31.349 31.823 -0.058 0.000 0.642 173 V HN 0.335 nan 8.190 nan 0.000 0.446 174 L N -0.190 121.035 121.223 0.004 0.000 2.201 174 L HA -0.080 4.261 4.340 0.002 0.000 0.212 174 L C 2.646 179.560 176.870 0.072 0.000 1.105 174 L CA 1.180 56.042 54.840 0.037 0.000 0.775 174 L CB -0.756 41.302 42.059 -0.002 0.000 0.913 174 L HN 0.368 nan 8.230 nan 0.000 0.440 175 A N -0.364 122.481 122.820 0.042 0.000 1.872 175 A HA -0.155 4.166 4.320 0.002 0.000 0.214 175 A C 2.360 179.976 177.584 0.053 0.000 1.187 175 A CA 1.615 53.677 52.037 0.041 0.000 0.614 175 A CB -0.823 18.184 19.000 0.012 0.000 0.826 175 A HN 0.163 nan 8.150 nan 0.000 0.442 176 V N -0.461 119.484 119.914 0.052 0.000 2.626 176 V HA -0.205 3.916 4.120 0.002 0.000 0.252 176 V C 2.355 178.497 176.094 0.079 0.000 1.067 176 V CA 2.721 65.052 62.300 0.052 0.000 1.081 176 V CB -0.806 31.044 31.823 0.044 0.000 0.686 176 V HN 0.815 nan 8.190 nan 0.000 0.468 177 H N 0.813 119.885 119.070 0.003 0.000 2.353 177 H HA -0.032 4.519 4.556 -0.010 0.000 0.300 177 H C 2.110 177.448 175.328 0.016 0.000 1.090 177 H CA 2.044 58.092 56.048 0.001 0.000 1.327 177 H CB -0.311 29.439 29.762 -0.021 0.000 1.383 177 H HN 0.440 nan 8.280 nan 0.000 0.508 178 A N -0.242 122.576 122.820 -0.004 0.000 2.015 178 A HA -0.069 4.252 4.320 0.002 0.000 0.219 178 A C 2.608 180.230 177.584 0.063 0.000 1.163 178 A CA 1.481 53.527 52.037 0.014 0.000 0.646 178 A CB -0.682 18.395 19.000 0.129 0.000 0.806 178 A HN 0.338 nan 8.150 nan 0.000 0.448 179 V N 0.241 120.174 119.914 0.032 0.000 2.346 179 V HA -0.165 3.956 4.120 0.002 0.000 0.244 179 V C 2.860 178.950 176.094 -0.008 0.000 1.037 179 V CA 2.228 64.541 62.300 0.022 0.000 1.029 179 V CB -1.072 30.762 31.823 0.017 0.000 0.663 179 V HN 0.799 nan 8.190 nan 0.000 0.454 180 T N -1.669 112.866 114.554 -0.031 0.000 3.113 180 T HA -0.113 4.238 4.350 0.002 0.000 0.263 180 T C 1.407 176.063 174.700 -0.074 0.000 1.143 180 T CA 1.405 63.482 62.100 -0.038 0.000 1.090 180 T CB -0.521 68.339 68.868 -0.013 0.000 0.922 180 T HN 0.613 nan 8.240 nan 0.000 0.521 181 T N -2.995 111.489 114.554 -0.116 0.000 3.069 181 T HA 0.522 4.873 4.350 0.002 0.000 0.252 181 T C 1.856 176.550 174.700 -0.011 0.000 1.053 181 T CA 0.322 62.358 62.100 -0.106 0.000 0.964 181 T CB -0.121 68.622 68.868 -0.208 0.000 1.005 181 T HN 0.761 nan 8.240 nan 0.000 0.532 182 G N 0.900 109.704 108.800 0.006 0.000 2.179 182 G HA2 -0.334 3.627 3.960 0.002 0.000 0.260 182 G HA3 -0.334 3.627 3.960 0.002 0.000 0.260 182 G C 0.393 175.314 174.900 0.035 0.000 0.977 182 G CA 0.249 45.357 45.100 0.014 0.000 0.641 182 G HN 0.478 nan 8.290 nan 0.000 0.533 183 F N 1.706 121.617 119.950 -0.065 0.000 2.186 183 F HA 0.460 4.987 4.527 0.000 0.000 0.299 183 F C 1.590 177.368 175.800 -0.038 0.000 1.090 183 F CA 2.473 60.442 58.000 -0.050 0.000 1.307 183 F CB 0.008 38.973 39.000 -0.058 0.000 1.019 183 F HN 0.627 nan 8.300 nan 0.000 0.489 184 A N -0.919 121.906 122.820 0.009 0.000 2.524 184 A HA 0.696 5.017 4.320 0.002 0.000 0.289 184 A C -1.286 176.282 177.584 -0.027 0.000 1.248 184 A CA -0.769 51.232 52.037 -0.060 0.000 0.712 184 A CB 1.154 20.180 19.000 0.043 0.000 1.312 184 A HN 0.091 nan 8.150 nan 0.000 0.441 185 Q N -0.406 119.375 119.800 -0.032 0.000 2.433 185 Q HA 0.542 4.883 4.340 0.002 0.000 0.279 185 Q C -2.475 173.518 176.000 -0.012 0.000 1.105 185 Q CA -1.569 54.221 55.803 -0.022 0.000 0.815 185 Q CB 1.048 29.768 28.738 -0.031 0.000 1.403 185 Q HN 0.520 nan 8.270 nan 0.000 0.435 186 P HA 0.347 nan 4.420 nan 0.000 0.323 186 P C -0.702 176.594 177.300 -0.006 0.000 1.319 186 P CA -0.334 62.763 63.100 -0.005 0.000 0.741 186 P CB 0.649 32.350 31.700 0.001 0.000 1.545 187 R N -1.766 118.734 120.500 -0.000 0.000 2.710 187 R HA 0.414 4.756 4.340 0.002 0.000 0.270 187 R C -2.785 173.527 176.300 0.019 0.000 1.021 187 R CA -1.859 54.242 56.100 0.001 0.000 0.889 187 R CB 1.352 31.644 30.300 -0.013 0.000 1.243 187 R HN 0.217 nan 8.270 nan 0.000 0.464 188 P HA 0.054 nan 4.420 nan 0.000 0.269 188 P C 0.538 177.863 177.300 0.043 0.000 1.209 188 P CA 0.021 63.139 63.100 0.031 0.000 0.776 188 P CB 0.560 32.274 31.700 0.024 0.000 0.876 189 L N 1.693 122.946 121.223 0.051 0.000 2.187 189 L HA -0.170 4.171 4.340 0.002 0.000 0.213 189 L C 1.455 178.367 176.870 0.070 0.000 1.100 189 L CA 1.497 56.378 54.840 0.068 0.000 0.765 189 L CB -0.663 41.377 42.059 -0.031 0.000 0.904 189 L HN 0.496 nan 8.230 nan 0.000 0.437 190 D N -1.783 118.648 120.400 0.051 0.000 2.352 190 D HA -0.053 4.588 4.640 0.002 0.000 0.232 190 D C 0.633 176.968 176.300 0.059 0.000 1.055 190 D CA 0.047 54.082 54.000 0.059 0.000 0.891 190 D CB -0.686 40.142 40.800 0.047 0.000 0.897 190 D HN 0.062 nan 8.370 nan 0.000 0.529 191 T N 1.582 116.165 114.554 0.047 0.000 2.934 191 T HA -0.045 4.306 4.350 0.002 0.000 0.306 191 T C 0.354 175.095 174.700 0.068 0.000 1.042 191 T CA -0.102 62.020 62.100 0.037 0.000 1.145 191 T CB 1.110 69.979 68.868 0.002 0.000 0.982 191 T HN 0.237 nan 8.240 nan 0.000 0.544 192 E N 2.449 122.696 120.200 0.078 0.000 2.376 192 E HA -0.022 4.329 4.350 0.002 0.000 0.266 192 E C -0.791 175.924 176.600 0.192 0.000 1.009 192 E CA -0.545 55.928 56.400 0.122 0.000 0.902 192 E CB 0.421 30.175 29.700 0.091 0.000 0.972 192 E HN 0.585 nan 8.360 nan 0.000 0.439 193 W N 8.109 129.413 121.300 0.007 0.000 2.292 193 W HA 0.250 4.913 4.660 0.005 0.000 0.352 193 W C 0.251 176.773 176.519 0.005 0.000 0.962 193 W CA -1.404 55.941 57.345 -0.000 0.000 1.496 193 W CB -0.537 28.928 29.460 0.008 0.000 1.381 193 W HN 0.705 nan 8.180 nan 0.000 0.363 194 I N 2.751 123.485 120.570 0.273 0.000 2.194 194 I HA -0.296 3.875 4.170 0.002 0.000 0.246 194 I C 1.192 177.306 176.117 -0.004 0.000 1.093 194 I CA 1.550 62.913 61.300 0.106 0.000 1.355 194 I CB -0.029 38.028 38.000 0.094 0.000 1.046 194 I HN 0.133 nan 8.210 nan 0.000 0.413 195 D N 0.723 121.112 120.400 -0.018 0.000 2.559 195 D HA 0.081 4.722 4.640 0.002 0.000 0.234 195 D C 0.503 176.540 176.300 -0.438 0.000 1.226 195 D CA -0.190 53.723 54.000 -0.144 0.000 0.830 195 D CB -0.014 40.772 40.800 -0.023 0.000 1.028 195 D HN 0.230 nan 8.370 nan 0.000 0.492 196 R N 2.355 122.273 120.500 -0.970 0.000 2.502 196 R HA 0.078 4.419 4.340 0.002 0.000 0.292 196 R C -2.427 173.510 176.300 -0.605 0.000 0.998 196 R CA -0.711 54.511 56.100 -1.463 0.000 1.056 196 R CB 0.339 29.724 30.300 -1.526 0.000 0.939 196 R HN -0.183 nan 8.270 nan 0.000 0.411 197 P HA 0.075 nan 4.420 nan 0.000 0.272 197 P C -0.283 176.966 177.300 -0.086 0.000 1.223 197 P CA -0.058 62.955 63.100 -0.146 0.000 0.784 197 P CB 1.244 32.938 31.700 -0.010 0.000 0.923 198 T N -2.956 111.581 114.554 -0.028 0.000 3.074 198 T HA 0.247 4.598 4.350 0.002 0.000 0.258 198 T C 1.535 176.252 174.700 0.028 0.000 0.891 198 T CA 0.478 62.578 62.100 0.001 0.000 0.867 198 T CB -0.623 68.227 68.868 -0.030 0.000 1.261 198 T HN 0.197 nan 8.240 nan 0.000 0.537 199 A N 1.603 124.442 122.820 0.032 0.000 1.865 199 A HA 0.097 4.418 4.320 0.002 0.000 0.217 199 A C 1.899 179.516 177.584 0.055 0.000 1.191 199 A CA 1.640 53.700 52.037 0.038 0.000 0.623 199 A CB -1.185 17.840 19.000 0.043 0.000 0.826 199 A HN 0.431 nan 8.150 nan 0.000 0.444 200 F N 0.877 120.773 119.950 -0.090 0.000 2.134 200 F HA -0.059 4.470 4.527 0.002 0.000 0.299 200 F C 2.557 178.265 175.800 -0.153 0.000 1.097 200 F CA 1.039 58.928 58.000 -0.185 0.000 1.264 200 F CB -0.514 38.269 39.000 -0.362 0.000 1.001 200 F HN 0.249 nan 8.300 nan 0.000 0.479 201 A N 0.291 123.117 122.820 0.010 0.000 1.902 201 A HA -0.074 4.247 4.320 0.002 0.000 0.217 201 A C 2.404 179.964 177.584 -0.041 0.000 1.181 201 A CA 1.756 53.842 52.037 0.082 0.000 0.623 201 A CB -1.566 17.564 19.000 0.217 0.000 0.818 201 A HN 0.464 nan 8.150 nan 0.000 0.443 202 A N -0.351 122.445 122.820 -0.041 0.000 2.019 202 A HA -0.161 4.160 4.320 0.002 0.000 0.219 202 A C 2.183 179.710 177.584 -0.094 0.000 1.164 202 A CA 1.495 53.502 52.037 -0.050 0.000 0.644 202 A CB -0.447 18.535 19.000 -0.030 0.000 0.805 202 A HN 0.575 nan 8.150 nan 0.000 0.449 203 R N -1.397 119.003 120.500 -0.167 0.000 2.096 203 R HA -0.027 4.314 4.340 0.002 0.000 0.235 203 R C 0.316 176.500 176.300 -0.193 0.000 1.127 203 R CA 0.869 56.852 56.100 -0.196 0.000 0.968 203 R CB -0.202 29.916 30.300 -0.302 0.000 0.861 203 R HN 0.491 nan 8.270 nan 0.000 0.440 204 R N -0.715 119.653 120.500 -0.220 0.000 3.416 204 R HA -0.174 4.167 4.340 0.002 0.000 0.263 204 R C -0.600 175.607 176.300 -0.154 0.000 1.053 204 R CA 0.292 56.301 56.100 -0.151 0.000 0.705 204 R CB -1.881 28.368 30.300 -0.086 0.000 1.124 204 R HN 0.279 nan 8.270 nan 0.000 0.444 205 A N 2.059 124.739 122.820 -0.233 0.000 2.981 205 A HA 0.232 4.553 4.320 0.002 0.000 0.280 205 A C 0.499 178.014 177.584 -0.116 0.000 1.743 205 A CA 0.479 52.411 52.037 -0.175 0.000 1.430 205 A CB -0.257 18.612 19.000 -0.219 0.000 1.085 205 A HN 0.464 nan 8.150 nan 0.000 0.597 206 E N 0.507 120.662 120.200 -0.075 0.000 2.431 206 E HA 0.650 5.001 4.350 0.002 0.000 0.287 206 E C -0.442 176.138 176.600 -0.033 0.000 1.032 206 E CA -1.167 55.208 56.400 -0.042 0.000 0.839 206 E CB 0.887 30.573 29.700 -0.023 0.000 1.218 206 E HN 0.351 nan 8.360 nan 0.000 0.424 207 R N 0.000 120.485 120.500 -0.024 0.000 2.786 207 R HA 0.000 4.341 4.340 0.002 0.000 0.208 207 R CA 0.000 56.088 56.100 -0.020 0.000 0.921 207 R CB 0.000 30.288 30.300 -0.021 0.000 0.687 207 R HN 0.000 nan 8.270 nan 0.000 0.535