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 3dq3_1_A DATA FIRST_RESID -2 DATA SEQUENCE DPMVSKGEEL FTGVVPILVE LDGDVNGHKF SVSGEGEGDA TYGKLTLKFI DATA SEQUENCE CTTGKLPVPW PTLVTTFXXX LMCFARYPDH MKQHDFFKSA MPEGYVQERT DATA SEQUENCE IFFKDDGNYK TRAEVKFEGD TLVNRIELKG IDFKEDGNIL GHKLEYNYNS DATA SEQUENCE HNVYIMADKQ KNGIKVNFKI RHNIEDGSVQ LADHYQQNTP IGDGPVLLPD DATA SEQUENCE NHYLSYQSAL SKDPNEKRDH MVLLEFVTAA GIT 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 -2 D HA 0.000 nan 4.640 nan 0.000 0.175 -2 D C 0.000 176.280 176.300 -0.033 0.000 2.045 -2 D CA 0.000 53.980 54.000 -0.034 0.000 0.868 -2 D CB 0.000 40.771 40.800 -0.048 0.000 0.688 -1 P HA -0.110 nan 4.420 nan 0.000 0.224 -1 P C 1.275 178.557 177.300 -0.030 0.000 1.142 -1 P CA 0.718 63.803 63.100 -0.026 0.000 0.778 -1 P CB 0.254 31.940 31.700 -0.022 0.000 0.764 0 M N -1.018 118.559 119.600 -0.037 0.000 2.257 0 M HA -0.035 4.445 4.480 -0.001 0.000 0.260 0 M C 1.848 178.118 176.300 -0.050 0.000 1.102 0 M CA 1.651 56.925 55.300 -0.044 0.000 1.169 0 M CB -1.136 31.432 32.600 -0.053 0.000 1.323 0 M HN -0.313 nan 8.290 nan 0.000 0.447 1 V N -0.021 119.857 119.914 -0.061 0.000 2.278 1 V HA -0.329 3.791 4.120 -0.001 0.000 0.251 1 V C 2.562 178.634 176.094 -0.036 0.000 1.062 1 V CA 2.283 64.545 62.300 -0.064 0.000 1.038 1 V CB -1.523 30.257 31.823 -0.072 0.000 0.646 1 V HN 0.717 nan 8.190 nan 0.000 0.447 2 S N -0.898 114.785 115.700 -0.029 0.000 2.372 2 S HA -0.352 4.117 4.470 -0.001 0.000 0.227 2 S C 2.133 176.725 174.600 -0.013 0.000 1.044 2 S CA 2.516 60.705 58.200 -0.018 0.000 1.050 2 S CB -0.343 62.844 63.200 -0.021 0.000 0.901 2 S HN 0.664 nan 8.310 nan 0.000 0.447 3 K N -0.200 120.189 120.400 -0.019 0.000 2.002 3 K HA -0.077 4.243 4.320 -0.001 0.000 0.209 3 K C 2.172 178.773 176.600 0.003 0.000 1.048 3 K CA 1.602 57.877 56.287 -0.020 0.000 0.930 3 K CB -0.832 31.653 32.500 -0.025 0.000 0.714 3 K HN 0.422 nan 8.250 nan 0.000 0.438 4 G N 0.567 109.389 108.800 0.037 0.000 2.395 4 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.214 4 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.214 4 G C 1.279 176.329 174.900 0.249 0.000 1.177 4 G CA 0.615 45.804 45.100 0.147 0.000 0.794 4 G HN 0.503 nan 8.290 nan 0.000 0.532 5 E N 0.292 120.561 120.200 0.114 0.000 2.119 5 E HA -0.322 4.027 4.350 -0.001 0.000 0.221 5 E C 2.224 178.903 176.600 0.131 0.000 1.062 5 E CA 1.885 58.349 56.400 0.105 0.000 0.894 5 E CB -0.258 29.459 29.700 0.028 0.000 0.785 5 E HN 0.578 nan 8.360 nan 0.000 0.472 6 E N -0.238 119.993 120.200 0.052 0.000 2.171 6 E HA -0.196 4.154 4.350 -0.001 0.000 0.197 6 E C 2.155 178.725 176.600 -0.051 0.000 0.997 6 E CA 0.836 57.236 56.400 0.000 0.000 0.810 6 E CB -0.055 29.626 29.700 -0.031 0.000 0.738 6 E HN 0.335 nan 8.360 nan 0.000 0.467 7 L N -0.719 120.453 121.223 -0.085 0.000 2.376 7 L HA -0.072 4.267 4.340 -0.001 0.000 0.219 7 L C 0.954 177.546 176.870 -0.463 0.000 1.133 7 L CA 0.521 55.140 54.840 -0.368 0.000 0.816 7 L CB 0.137 41.865 42.059 -0.553 0.000 0.933 7 L HN 0.139 nan 8.230 nan 0.000 0.449 8 F N -2.042 117.924 119.950 0.027 0.000 2.683 8 F HA 0.050 4.575 4.527 -0.002 0.000 0.306 8 F C 2.144 177.996 175.800 0.088 0.000 1.102 8 F CA 0.127 58.177 58.000 0.083 0.000 1.244 8 F CB -0.015 38.996 39.000 0.018 0.000 1.029 8 F HN -0.033 nan 8.300 nan 0.000 0.545 9 T N -2.656 111.994 114.554 0.161 0.000 2.995 9 T HA 0.210 4.560 4.350 -0.001 0.000 0.269 9 T C 1.302 176.081 174.700 0.132 0.000 1.091 9 T CA 0.834 63.008 62.100 0.123 0.000 1.128 9 T CB -0.221 68.687 68.868 0.067 0.000 0.891 9 T HN 0.185 nan 8.240 nan 0.000 0.492 10 G N 0.651 109.531 108.800 0.134 0.000 2.990 10 G HA2 0.559 4.518 3.960 -0.001 0.000 0.208 10 G HA3 0.559 4.518 3.960 -0.001 0.000 0.208 10 G C -1.007 174.005 174.900 0.187 0.000 1.334 10 G CA -0.730 44.457 45.100 0.144 0.000 1.024 10 G HN 0.238 nan 8.290 nan 0.000 0.574 11 V N 0.360 120.361 119.914 0.145 0.000 2.488 11 V HA 0.383 4.502 4.120 -0.001 0.000 0.277 11 V C -0.134 176.035 176.094 0.126 0.000 1.046 11 V CA -0.336 62.043 62.300 0.131 0.000 0.986 11 V CB 0.984 32.850 31.823 0.071 0.000 0.989 11 V HN 0.338 nan 8.190 nan 0.000 0.475 12 V N 7.970 127.986 119.914 0.171 0.000 2.448 12 V HA 0.406 4.526 4.120 -0.001 0.000 0.295 12 V C -2.124 174.026 176.094 0.094 0.000 1.025 12 V CA -1.866 60.555 62.300 0.201 0.000 0.859 12 V CB 2.129 34.206 31.823 0.423 0.000 0.988 12 V HN 0.739 nan 8.190 nan 0.000 0.431 13 P HA 0.354 nan 4.420 nan 0.000 0.271 13 P C -0.874 176.430 177.300 0.007 0.000 1.218 13 P CA 0.041 63.146 63.100 0.008 0.000 0.780 13 P CB 1.133 32.842 31.700 0.014 0.000 0.901 14 I N 2.163 122.699 120.570 -0.057 0.000 2.533 14 I HA 0.372 4.542 4.170 -0.001 0.000 0.290 14 I C -0.449 175.629 176.117 -0.064 0.000 1.056 14 I CA -0.996 60.269 61.300 -0.059 0.000 1.057 14 I CB 2.101 40.025 38.000 -0.126 0.000 1.240 14 I HN 0.154 nan 8.210 nan 0.000 0.423 15 L N 7.463 128.669 121.223 -0.029 0.000 2.386 15 L HA 0.742 5.081 4.340 -0.001 0.000 0.271 15 L C -1.130 175.753 176.870 0.022 0.000 0.993 15 L CA -0.510 54.316 54.840 -0.024 0.000 0.819 15 L CB 2.047 44.100 42.059 -0.010 0.000 1.294 15 L HN 0.313 nan 8.230 nan 0.000 0.414 16 V N 3.720 123.660 119.914 0.042 0.000 2.656 16 V HA 0.674 4.793 4.120 -0.001 0.000 0.307 16 V C -0.978 175.202 176.094 0.144 0.000 1.051 16 V CA -0.676 61.710 62.300 0.144 0.000 0.893 16 V CB 1.966 33.970 31.823 0.302 0.000 0.999 16 V HN 0.697 nan 8.190 nan 0.000 0.426 17 E N 4.233 124.528 120.200 0.158 0.000 2.246 17 E HA 0.597 4.947 4.350 -0.001 0.000 0.266 17 E C -1.303 175.399 176.600 0.170 0.000 0.880 17 E CA -0.480 56.005 56.400 0.142 0.000 0.762 17 E CB 3.209 32.960 29.700 0.085 0.000 1.180 17 E HN 0.621 nan 8.360 nan 0.000 0.416 18 L N 2.199 123.537 121.223 0.191 0.000 2.410 18 L HA 0.494 4.834 4.340 -0.001 0.000 0.270 18 L C -1.327 175.557 176.870 0.024 0.000 0.983 18 L CA -0.590 54.341 54.840 0.151 0.000 0.822 18 L CB 1.678 43.928 42.059 0.318 0.000 1.285 18 L HN 0.237 nan 8.230 nan 0.000 0.409 19 D N 3.655 124.009 120.400 -0.077 0.000 2.308 19 D HA 0.631 5.270 4.640 -0.001 0.000 0.242 19 D C -0.366 175.707 176.300 -0.380 0.000 1.059 19 D CA 0.018 53.903 54.000 -0.192 0.000 0.830 19 D CB 2.228 42.961 40.800 -0.113 0.000 1.161 19 D HN 0.729 nan 8.370 nan 0.000 0.494 20 G N 0.801 109.145 108.800 -0.759 0.000 2.519 20 G HA2 0.497 4.457 3.960 -0.001 0.000 0.307 20 G HA3 0.497 4.457 3.960 -0.001 0.000 0.307 20 G C -1.404 172.969 174.900 -0.877 0.000 1.266 20 G CA -0.467 43.938 45.100 -1.159 0.000 0.970 20 G HN 0.287 nan 8.290 nan 0.000 0.481 21 D N 0.529 120.665 120.400 -0.440 0.000 2.763 21 D HA 0.374 5.013 4.640 -0.001 0.000 0.235 21 D C -1.328 174.992 176.300 0.034 0.000 1.334 21 D CA -0.227 53.700 54.000 -0.121 0.000 0.950 21 D CB 2.028 42.773 40.800 -0.091 0.000 1.433 21 D HN 0.192 nan 8.370 nan 0.000 0.580 22 V N 4.474 124.501 119.914 0.189 0.000 2.376 22 V HA 0.311 4.430 4.120 -0.001 0.000 0.287 22 V C 0.267 176.487 176.094 0.211 0.000 1.015 22 V CA -0.827 61.572 62.300 0.163 0.000 0.834 22 V CB 1.173 33.004 31.823 0.013 0.000 1.001 22 V HN 0.669 nan 8.190 nan 0.000 0.428 23 N N 4.049 122.881 118.700 0.219 0.000 2.710 23 N HA -0.221 4.519 4.740 -0.001 0.000 0.249 23 N C 1.226 176.742 175.510 0.010 0.000 1.059 23 N CA 1.825 54.977 53.050 0.171 0.000 0.720 23 N CB -0.997 37.647 38.487 0.261 0.000 0.983 23 N HN 1.470 nan 8.380 nan 0.000 0.544 24 G N -1.764 107.032 108.800 -0.007 0.000 2.179 24 G HA2 -0.348 3.611 3.960 -0.001 0.000 0.260 24 G HA3 -0.348 3.611 3.960 -0.001 0.000 0.260 24 G C -0.210 174.598 174.900 -0.155 0.000 0.977 24 G CA 0.397 45.441 45.100 -0.093 0.000 0.641 24 G HN 0.692 nan 8.290 nan 0.000 0.533 25 H N 1.593 120.694 119.070 0.051 0.000 3.015 25 H HA 0.312 4.867 4.556 -0.002 0.000 0.268 25 H C 0.665 176.093 175.328 0.167 0.000 1.113 25 H CA 0.431 56.524 56.048 0.075 0.000 1.479 25 H CB 0.392 30.175 29.762 0.034 0.000 1.493 25 H HN 0.368 nan 8.280 nan 0.000 0.486 26 K N 3.552 124.072 120.400 0.200 0.000 2.118 26 K HA 0.423 4.742 4.320 -0.001 0.000 0.267 26 K C -0.438 176.314 176.600 0.254 0.000 0.991 26 K CA -0.452 55.906 56.287 0.118 0.000 0.916 26 K CB 1.149 33.658 32.500 0.013 0.000 1.041 26 K HN 0.396 nan 8.250 nan 0.000 0.455 27 F N -2.465 117.471 119.950 -0.023 0.000 2.741 27 F HA 0.548 5.081 4.527 0.010 0.000 0.311 27 F C -1.134 174.664 175.800 -0.004 0.000 1.149 27 F CA -1.031 56.957 58.000 -0.019 0.000 0.930 27 F CB 1.246 40.211 39.000 -0.057 0.000 1.312 27 F HN 0.243 nan 8.300 nan 0.000 0.450 28 S N 0.729 116.520 115.700 0.152 0.000 2.548 28 S HA 0.882 5.351 4.470 -0.001 0.000 0.286 28 S C -1.439 173.306 174.600 0.243 0.000 1.098 28 S CA -0.764 57.495 58.200 0.098 0.000 0.930 28 S CB 2.216 65.456 63.200 0.067 0.000 1.070 28 S HN 0.653 nan 8.310 nan 0.000 0.480 29 V N 1.791 121.861 119.914 0.258 0.000 2.760 29 V HA 0.603 4.723 4.120 -0.001 0.000 0.309 29 V C -0.538 175.706 176.094 0.250 0.000 1.077 29 V CA -0.618 61.885 62.300 0.337 0.000 0.910 29 V CB 2.289 34.424 31.823 0.519 0.000 1.008 29 V HN 0.847 nan 8.190 nan 0.000 0.424 30 S N 1.789 117.612 115.700 0.204 0.000 2.501 30 S HA 0.886 5.355 4.470 -0.001 0.000 0.301 30 S C 0.127 174.764 174.600 0.063 0.000 1.096 30 S CA -0.391 57.880 58.200 0.120 0.000 1.063 30 S CB 1.882 65.123 63.200 0.068 0.000 1.042 30 S HN 1.163 nan 8.310 nan 0.000 0.494 31 G N 1.245 110.033 108.800 -0.021 0.000 2.612 31 G HA2 0.696 4.656 3.960 -0.001 0.000 0.298 31 G HA3 0.696 4.656 3.960 -0.001 0.000 0.298 31 G C -1.659 173.049 174.900 -0.319 0.000 1.336 31 G CA -0.667 44.217 45.100 -0.360 0.000 0.953 31 G HN 0.583 nan 8.290 nan 0.000 0.482 32 E N -0.622 119.330 120.200 -0.414 0.000 2.340 32 E HA 0.713 5.063 4.350 -0.001 0.000 0.273 32 E C 0.058 176.470 176.600 -0.312 0.000 0.891 32 E CA -0.654 55.582 56.400 -0.275 0.000 0.757 32 E CB 2.690 32.279 29.700 -0.186 0.000 1.231 32 E HN 0.911 nan 8.360 nan 0.000 0.439 33 G N 1.395 110.056 108.800 -0.230 0.000 2.552 33 G HA2 0.284 4.243 3.960 -0.001 0.000 0.137 33 G HA3 0.284 4.243 3.960 -0.001 0.000 0.137 33 G C -1.603 173.186 174.900 -0.186 0.000 1.135 33 G CA -0.463 44.507 45.100 -0.216 0.000 1.047 33 G HN 0.588 nan 8.290 nan 0.000 0.501 34 E N -1.061 119.006 120.200 -0.222 0.000 2.375 34 E HA 0.573 4.922 4.350 -0.001 0.000 0.280 34 E C -0.670 175.715 176.600 -0.357 0.000 0.972 34 E CA -0.770 55.493 56.400 -0.228 0.000 0.782 34 E CB 1.631 31.253 29.700 -0.130 0.000 1.229 34 E HN 1.196 nan 8.360 nan 0.000 0.439 35 G N 0.673 109.168 108.800 -0.509 0.000 2.482 35 G HA2 0.502 4.461 3.960 -0.001 0.000 0.317 35 G HA3 0.502 4.461 3.960 -0.001 0.000 0.317 35 G C -1.459 173.394 174.900 -0.078 0.000 1.241 35 G CA -0.468 44.160 45.100 -0.787 0.000 0.967 35 G HN 0.459 nan 8.290 nan 0.000 0.482 36 D N 0.998 121.477 120.400 0.132 0.000 2.363 36 D HA 0.440 5.079 4.640 -0.001 0.000 0.258 36 D C 1.074 177.597 176.300 0.372 0.000 1.259 36 D CA -0.081 54.107 54.000 0.313 0.000 0.921 36 D CB 1.161 42.120 40.800 0.265 0.000 1.201 36 D HN 0.365 nan 8.370 nan 0.000 0.524 37 A N 1.971 125.071 122.820 0.466 0.000 2.015 37 A HA -0.101 4.219 4.320 -0.001 0.000 0.219 37 A C 1.984 179.635 177.584 0.110 0.000 1.163 37 A CA 1.579 53.801 52.037 0.310 0.000 0.646 37 A CB -0.414 18.729 19.000 0.238 0.000 0.806 37 A HN 0.527 nan 8.150 nan 0.000 0.448 38 T N -0.925 113.649 114.554 0.033 0.000 2.721 38 T HA -0.213 4.137 4.350 -0.001 0.000 0.268 38 T C 1.116 175.453 174.700 -0.605 0.000 1.038 38 T CA 2.088 64.003 62.100 -0.309 0.000 1.145 38 T CB -0.445 68.146 68.868 -0.462 0.000 0.858 38 T HN 0.692 nan 8.240 nan 0.000 0.459 39 Y N -0.159 120.219 120.300 0.130 0.000 2.467 39 Y HA 0.464 5.013 4.550 -0.002 0.000 0.250 39 Y C 1.742 177.747 175.900 0.174 0.000 1.155 39 Y CA -0.502 57.682 58.100 0.140 0.000 1.249 39 Y CB -0.017 38.539 38.460 0.159 0.000 1.146 39 Y HN 0.253 nan 8.280 nan 0.000 0.524 40 G N 1.261 110.180 108.800 0.199 0.000 2.198 40 G HA2 -0.348 3.611 3.960 -0.001 0.000 0.260 40 G HA3 -0.348 3.611 3.960 -0.001 0.000 0.260 40 G C 0.166 175.138 174.900 0.119 0.000 1.025 40 G CA 0.393 45.581 45.100 0.146 0.000 0.769 40 G HN 0.367 nan 8.290 nan 0.000 0.507 41 K N -0.368 120.095 120.400 0.106 0.000 2.206 41 K HA 0.741 5.061 4.320 -0.001 0.000 0.264 41 K C -0.503 175.960 176.600 -0.228 0.000 0.967 41 K CA -0.897 55.282 56.287 -0.181 0.000 0.844 41 K CB 0.642 33.131 32.500 -0.018 0.000 1.099 41 K HN 0.086 nan 8.250 nan 0.000 0.441 42 L N 2.459 123.464 121.223 -0.363 0.000 2.408 42 L HA 0.424 4.763 4.340 -0.001 0.000 0.268 42 L C -0.846 175.853 176.870 -0.284 0.000 0.986 42 L CA -0.419 54.240 54.840 -0.302 0.000 0.820 42 L CB 2.505 44.431 42.059 -0.222 0.000 1.303 42 L HN 0.602 nan 8.230 nan 0.000 0.411 43 T N 4.038 118.444 114.554 -0.246 0.000 2.847 43 T HA 0.772 5.121 4.350 -0.001 0.000 0.291 43 T C -0.718 173.855 174.700 -0.212 0.000 0.998 43 T CA -0.373 61.608 62.100 -0.200 0.000 0.967 43 T CB 0.800 69.567 68.868 -0.168 0.000 0.954 43 T HN 0.254 nan 8.240 nan 0.000 0.441 44 L N 2.658 123.752 121.223 -0.216 0.000 2.422 44 L HA 0.642 4.982 4.340 -0.001 0.000 0.264 44 L C -0.447 176.154 176.870 -0.448 0.000 0.984 44 L CA -0.901 53.709 54.840 -0.384 0.000 0.819 44 L CB 2.602 44.445 42.059 -0.360 0.000 1.330 44 L HN 0.371 nan 8.230 nan 0.000 0.410 45 K N 2.397 122.431 120.400 -0.611 0.000 2.426 45 K HA 0.637 4.956 4.320 -0.001 0.000 0.254 45 K C -1.832 174.315 176.600 -0.755 0.000 0.936 45 K CA -0.446 55.531 56.287 -0.516 0.000 0.801 45 K CB 1.368 33.711 32.500 -0.261 0.000 1.139 45 K HN 0.325 nan 8.250 nan 0.000 0.424 46 F N 4.480 124.288 119.950 -0.236 0.000 2.469 46 F HA 0.508 5.032 4.527 -0.005 0.000 0.332 46 F C 0.011 175.731 175.800 -0.134 0.000 1.103 46 F CA -0.822 57.023 58.000 -0.258 0.000 0.979 46 F CB 1.426 40.172 39.000 -0.422 0.000 1.137 46 F HN 0.234 nan 8.300 nan 0.000 0.463 47 I N 2.611 123.302 120.570 0.202 0.000 2.436 47 I HA 0.250 4.420 4.170 -0.001 0.000 0.289 47 I C -0.715 175.653 176.117 0.418 0.000 1.010 47 I CA -0.736 60.721 61.300 0.263 0.000 1.098 47 I CB 1.709 39.779 38.000 0.116 0.000 1.266 47 I HN 0.590 nan 8.210 nan 0.000 0.434 48 C N 5.305 124.929 119.300 0.541 0.000 2.555 48 C HA 0.201 4.660 4.460 -0.001 0.000 0.385 48 C C 1.821 176.963 174.990 0.252 0.000 1.296 48 C CA 0.023 59.284 59.018 0.404 0.000 1.757 48 C CB -0.612 27.328 27.740 0.333 0.000 2.445 48 C HN 0.966 nan 8.230 nan 0.000 0.571 49 T N 0.706 115.383 114.554 0.204 0.000 3.107 49 T HA -0.005 4.345 4.350 -0.001 0.000 0.249 49 T C 1.097 175.866 174.700 0.114 0.000 1.096 49 T CA 0.936 63.118 62.100 0.138 0.000 1.012 49 T CB -0.325 68.610 68.868 0.112 0.000 0.977 49 T HN 0.841 nan 8.240 nan 0.000 0.527 50 T N -2.330 112.303 114.554 0.132 0.000 3.054 50 T HA 0.633 4.983 4.350 -0.001 0.000 0.255 50 T C 1.288 176.046 174.700 0.097 0.000 1.035 50 T CA 0.135 62.300 62.100 0.108 0.000 0.941 50 T CB 0.320 69.264 68.868 0.127 0.000 1.026 50 T HN 0.815 nan 8.240 nan 0.000 0.533 51 G N 1.679 110.540 108.800 0.102 0.000 2.390 51 G HA2 -0.067 3.892 3.960 -0.001 0.000 0.202 51 G HA3 -0.067 3.892 3.960 -0.001 0.000 0.202 51 G C -1.122 173.825 174.900 0.078 0.000 1.210 51 G CA -0.628 44.520 45.100 0.081 0.000 1.271 51 G HN 0.514 nan 8.290 nan 0.000 0.543 52 K N 0.613 121.035 120.400 0.037 0.000 2.339 52 K HA 0.523 4.843 4.320 -0.001 0.000 0.286 52 K C -0.021 176.535 176.600 -0.073 0.000 1.050 52 K CA -0.590 55.692 56.287 -0.007 0.000 0.956 52 K CB 0.770 33.245 32.500 -0.041 0.000 0.990 52 K HN 0.506 nan 8.250 nan 0.000 0.475 53 L N 8.153 129.284 121.223 -0.153 0.000 2.410 53 L HA 0.158 4.498 4.340 -0.001 0.000 0.273 53 L C -1.772 174.868 176.870 -0.384 0.000 1.144 53 L CA -1.042 53.539 54.840 -0.432 0.000 0.863 53 L CB 0.924 42.506 42.059 -0.796 0.000 1.140 53 L HN 0.640 nan 8.230 nan 0.000 0.463 54 P HA 0.032 nan 4.420 nan 0.000 0.255 54 P C -0.358 176.588 177.300 -0.589 0.000 1.248 54 P CA 0.351 63.225 63.100 -0.377 0.000 0.807 54 P CB 0.173 31.640 31.700 -0.389 0.000 1.150 55 V N -4.708 114.762 119.914 -0.740 0.000 3.126 55 V HA 0.730 4.850 4.120 -0.001 0.000 0.314 55 V C -3.144 172.586 176.094 -0.607 0.000 1.138 55 V CA -3.374 58.462 62.300 -0.773 0.000 1.034 55 V CB 1.321 32.759 31.823 -0.641 0.000 1.075 55 V HN -0.335 nan 8.190 nan 0.000 0.442 56 P HA 0.220 nan 4.420 nan 0.000 0.271 56 P C -0.203 177.034 177.300 -0.104 0.000 1.216 56 P CA 0.168 63.160 63.100 -0.180 0.000 0.771 56 P CB 0.422 32.040 31.700 -0.137 0.000 0.864 57 W N 4.438 125.798 121.300 0.101 0.000 2.321 57 W HA -0.137 4.522 4.660 -0.002 0.000 0.306 57 W C -0.670 175.920 176.519 0.119 0.000 1.217 57 W CA 1.561 58.999 57.345 0.155 0.000 1.257 57 W CB -2.411 27.238 29.460 0.314 0.000 1.145 57 W HN 0.544 nan 8.180 nan 0.000 0.509 58 P HA -0.196 nan 4.420 nan 0.000 0.219 58 P C 1.628 179.098 177.300 0.284 0.000 1.146 58 P CA 2.724 66.025 63.100 0.335 0.000 0.808 58 P CB -0.539 31.332 31.700 0.284 0.000 0.779 59 T N -3.355 111.223 114.554 0.040 0.000 2.962 59 T HA -0.066 4.283 4.350 -0.001 0.000 0.270 59 T C 1.429 176.311 174.700 0.303 0.000 1.088 59 T CA 0.980 63.153 62.100 0.122 0.000 1.127 59 T CB -1.030 67.831 68.868 -0.013 0.000 0.883 59 T HN 0.090 nan 8.240 nan 0.000 0.493 60 L N 0.324 121.608 121.223 0.101 0.000 2.640 60 L HA 0.288 4.627 4.340 -0.001 0.000 0.230 60 L C 2.437 179.145 176.870 -0.270 0.000 1.123 60 L CA -0.222 54.478 54.840 -0.233 0.000 0.900 60 L CB -0.092 41.567 42.059 -0.667 0.000 1.146 60 L HN 0.077 nan 8.230 nan 0.000 0.484 61 V N 0.690 120.637 119.914 0.056 0.000 2.252 61 V HA -0.336 3.784 4.120 -0.001 0.000 0.249 61 V C 2.799 178.891 176.094 -0.004 0.000 1.056 61 V CA 2.828 65.127 62.300 -0.001 0.000 1.022 61 V CB -0.929 30.736 31.823 -0.263 0.000 0.641 61 V HN 0.697 nan 8.190 nan 0.000 0.445 62 T N -3.439 111.175 114.554 0.100 0.000 2.915 62 T HA -0.181 4.168 4.350 -0.001 0.000 0.269 62 T C 1.715 176.489 174.700 0.124 0.000 1.071 62 T CA 1.871 64.042 62.100 0.118 0.000 1.132 62 T CB -0.548 68.488 68.868 0.281 0.000 0.878 62 T HN 0.466 nan 8.240 nan 0.000 0.479 63 T N 1.298 115.871 114.554 0.032 0.000 2.851 63 T HA 0.224 4.573 4.350 -0.001 0.000 0.262 63 T C 0.483 175.197 174.700 0.023 0.000 1.043 63 T CA 0.375 62.459 62.100 -0.027 0.000 1.140 63 T CB -0.356 68.392 68.868 -0.200 0.000 0.872 63 T HN 0.277 nan 8.240 nan 0.000 0.446 69 M N -0.635 118.957 119.600 -0.013 0.000 2.446 69 M HA -0.161 4.319 4.480 -0.001 0.000 0.263 69 M C 2.259 178.277 176.300 -0.471 0.000 1.066 69 M CA 1.728 56.764 55.300 -0.440 0.000 1.087 69 M CB -0.431 31.421 32.600 -1.247 0.000 1.406 69 M HN 0.831 nan 8.290 nan 0.000 0.459 70 C N -1.143 118.025 119.300 -0.219 0.000 2.422 70 C HA -0.065 4.394 4.460 -0.001 0.000 0.286 70 C C 1.856 176.416 174.990 -0.717 0.000 1.412 70 C CA -0.138 58.643 59.018 -0.396 0.000 1.786 70 C CB -1.981 25.523 27.740 -0.394 0.000 1.835 70 C HN 0.383 nan 8.230 nan 0.000 0.533 71 F N 1.930 121.800 119.950 -0.132 0.000 2.732 71 F HA 0.461 4.986 4.527 -0.002 0.000 0.303 71 F C 1.724 177.482 175.800 -0.069 0.000 1.110 71 F CA 0.134 58.098 58.000 -0.061 0.000 1.355 71 F CB -0.611 38.410 39.000 0.035 0.000 1.081 71 F HN 0.210 nan 8.300 nan 0.000 0.565 72 A N 1.109 123.935 122.820 0.011 0.000 2.445 72 A HA 0.223 4.543 4.320 -0.001 0.000 0.242 72 A C 0.674 178.298 177.584 0.066 0.000 1.075 72 A CA -0.431 51.596 52.037 -0.016 0.000 0.777 72 A CB 0.136 19.139 19.000 0.004 0.000 1.013 72 A HN 0.373 nan 8.150 nan 0.000 0.493 73 R N 1.885 122.375 120.500 -0.017 0.000 2.210 73 R HA 0.287 4.627 4.340 -0.001 0.000 0.338 73 R C -1.642 174.620 176.300 -0.065 0.000 1.062 73 R CA -0.071 56.029 56.100 -0.001 0.000 0.902 73 R CB 0.069 30.354 30.300 -0.025 0.000 1.050 73 R HN 0.675 nan 8.270 nan 0.000 0.461 74 Y N 6.265 126.512 120.300 -0.088 0.000 2.350 74 Y HA 0.269 4.818 4.550 -0.001 0.000 0.340 74 Y C -1.704 174.117 175.900 -0.131 0.000 1.006 74 Y CA -2.258 55.775 58.100 -0.113 0.000 1.166 74 Y CB 1.220 39.616 38.460 -0.107 0.000 1.168 74 Y HN 0.593 nan 8.280 nan 0.000 0.502 75 P HA -0.108 nan 4.420 nan 0.000 0.264 75 P C 0.545 177.798 177.300 -0.078 0.000 1.179 75 P CA 0.471 63.519 63.100 -0.088 0.000 0.763 75 P CB 0.769 32.353 31.700 -0.193 0.000 0.806 76 D N 2.230 122.630 120.400 0.001 0.000 2.170 76 D HA -0.293 4.346 4.640 -0.001 0.000 0.193 76 D C 1.543 177.849 176.300 0.010 0.000 1.004 76 D CA 1.525 55.532 54.000 0.012 0.000 0.860 76 D CB -0.182 40.641 40.800 0.038 0.000 0.931 76 D HN 0.596 nan 8.370 nan 0.000 0.448 77 H N -0.679 118.399 119.070 0.013 0.000 2.545 77 H HA -0.023 4.533 4.556 -0.001 0.000 0.282 77 H C 1.182 176.533 175.328 0.038 0.000 1.020 77 H CA 0.761 56.819 56.048 0.017 0.000 1.243 77 H CB -0.314 29.460 29.762 0.019 0.000 1.377 77 H HN 0.344 nan 8.280 nan 0.000 0.581 78 M N 0.476 119.876 119.600 -0.334 0.000 2.412 78 M HA 0.150 4.629 4.480 -0.001 0.000 0.315 78 M C 1.208 177.468 176.300 -0.066 0.000 1.092 78 M CA -0.217 55.004 55.300 -0.132 0.000 0.974 78 M CB 0.731 33.220 32.600 -0.186 0.000 1.437 78 M HN -0.046 nan 8.290 nan 0.000 0.524 79 K N 0.862 121.196 120.400 -0.111 0.000 2.280 79 K HA -0.111 4.208 4.320 -0.001 0.000 0.202 79 K C 1.281 177.729 176.600 -0.252 0.000 1.047 79 K CA 1.093 57.292 56.287 -0.146 0.000 0.942 79 K CB -0.061 32.378 32.500 -0.101 0.000 0.739 79 K HN 0.585 nan 8.250 nan 0.000 0.457 80 Q N -0.124 119.476 119.800 -0.333 0.000 2.515 80 Q HA -0.076 4.263 4.340 -0.001 0.000 0.212 80 Q C 0.708 176.396 176.000 -0.521 0.000 0.970 80 Q CA 0.610 56.160 55.803 -0.422 0.000 0.941 80 Q CB 0.086 28.562 28.738 -0.437 0.000 0.998 80 Q HN 0.461 nan 8.270 nan 0.000 0.518 81 H N -0.637 118.318 119.070 -0.191 0.000 2.594 81 H HA 0.106 4.661 4.556 -0.001 0.000 0.279 81 H C -0.180 174.947 175.328 -0.336 0.000 1.042 81 H CA -0.021 55.898 56.048 -0.215 0.000 1.177 81 H CB 0.535 30.125 29.762 -0.287 0.000 1.524 81 H HN 0.095 nan 8.280 nan 0.000 0.537 82 D N 1.028 121.117 120.400 -0.517 0.000 2.494 82 D HA -0.051 4.588 4.640 -0.001 0.000 0.217 82 D C 1.042 177.088 176.300 -0.423 0.000 1.153 82 D CA -0.493 52.983 54.000 -0.875 0.000 0.954 82 D CB -0.308 39.791 40.800 -1.170 0.000 1.034 82 D HN 0.054 nan 8.370 nan 0.000 0.518 83 F N 3.604 123.258 119.950 -0.494 0.000 2.095 83 F HA -0.189 4.337 4.527 -0.002 0.000 0.298 83 F C 1.238 176.785 175.800 -0.421 0.000 1.104 83 F CA 1.474 59.181 58.000 -0.488 0.000 1.232 83 F CB -0.269 38.338 39.000 -0.654 0.000 0.987 83 F HN 0.219 nan 8.300 nan 0.000 0.475 84 F N 1.095 120.894 119.950 -0.251 0.000 2.095 84 F HA -0.186 4.340 4.527 -0.002 0.000 0.298 84 F C 2.439 178.109 175.800 -0.217 0.000 1.104 84 F CA 1.893 59.725 58.000 -0.280 0.000 1.232 84 F CB -1.186 37.754 39.000 -0.100 0.000 0.987 84 F HN -0.111 nan 8.300 nan 0.000 0.475 85 K N 0.205 120.527 120.400 -0.131 0.000 2.148 85 K HA -0.116 4.204 4.320 -0.001 0.000 0.204 85 K C 2.309 178.871 176.600 -0.064 0.000 1.050 85 K CA 1.456 57.652 56.287 -0.152 0.000 0.942 85 K CB -0.409 31.922 32.500 -0.282 0.000 0.724 85 K HN 0.347 nan 8.250 nan 0.000 0.446 86 S N 0.897 116.471 115.700 -0.209 0.000 2.419 86 S HA -0.092 4.377 4.470 -0.001 0.000 0.233 86 S C 2.114 176.606 174.600 -0.181 0.000 1.016 86 S CA 0.971 59.055 58.200 -0.194 0.000 0.974 86 S CB -0.144 62.913 63.200 -0.239 0.000 0.786 86 S HN 0.265 nan 8.310 nan 0.000 0.492 87 A N 1.080 123.735 122.820 -0.275 0.000 2.206 87 A HA 0.357 4.676 4.320 -0.001 0.000 0.211 87 A C 1.039 178.642 177.584 0.033 0.000 1.158 87 A CA 0.312 52.250 52.037 -0.165 0.000 0.761 87 A CB -0.386 18.449 19.000 -0.275 0.000 0.801 87 A HN 0.499 nan 8.150 nan 0.000 0.473 88 M N -0.247 119.418 119.600 0.109 0.000 2.359 88 M HA 0.244 4.724 4.480 -0.001 0.000 0.322 88 M C -1.718 174.655 176.300 0.122 0.000 1.166 88 M CA -2.422 53.006 55.300 0.213 0.000 1.067 88 M CB 0.381 33.264 32.600 0.471 0.000 1.523 88 M HN -0.066 nan 8.290 nan 0.000 0.467 89 P HA -0.021 nan 4.420 nan 0.000 0.236 89 P C 0.414 177.825 177.300 0.185 0.000 1.177 89 P CA 1.042 64.274 63.100 0.221 0.000 0.773 89 P CB 0.272 32.006 31.700 0.057 0.000 0.878 90 E N 0.382 120.643 120.200 0.102 0.000 2.153 90 E HA 0.147 4.497 4.350 -0.001 0.000 0.194 90 E C 1.410 178.047 176.600 0.062 0.000 0.988 90 E CA 1.264 57.707 56.400 0.072 0.000 0.811 90 E CB -0.684 29.048 29.700 0.053 0.000 0.746 90 E HN 0.341 nan 8.360 nan 0.000 0.466 91 G N -0.703 108.136 108.800 0.064 0.000 2.549 91 G HA2 -0.015 3.945 3.960 -0.001 0.000 0.404 91 G HA3 -0.015 3.945 3.960 -0.001 0.000 0.404 91 G C -1.281 173.664 174.900 0.075 0.000 1.292 91 G CA -0.579 44.513 45.100 -0.014 0.000 0.935 91 G HN 0.276 nan 8.290 nan 0.000 0.512 92 Y N -3.107 117.264 120.300 0.118 0.000 2.597 92 Y HA 0.762 5.312 4.550 0.000 0.000 0.340 92 Y C -0.259 175.751 175.900 0.184 0.000 1.097 92 Y CA -1.625 56.581 58.100 0.177 0.000 1.037 92 Y CB 1.065 39.693 38.460 0.281 0.000 1.305 92 Y HN 0.758 nan 8.280 nan 0.000 0.463 93 V N 2.737 122.905 119.914 0.422 0.000 2.465 93 V HA 0.333 4.453 4.120 -0.001 0.000 0.279 93 V C -0.465 175.874 176.094 0.408 0.000 1.045 93 V CA -0.419 62.067 62.300 0.310 0.000 0.938 93 V CB 1.257 33.198 31.823 0.197 0.000 0.986 93 V HN 0.834 nan 8.190 nan 0.000 0.467 94 Q N 3.748 123.768 119.800 0.366 0.000 2.357 94 Q HA 0.438 4.778 4.340 -0.001 0.000 0.266 94 Q C -0.802 175.322 176.000 0.208 0.000 1.021 94 Q CA -0.421 55.579 55.803 0.328 0.000 0.784 94 Q CB 1.315 30.293 28.738 0.400 0.000 1.243 94 Q HN 0.786 nan 8.270 nan 0.000 0.465 95 E N 3.164 123.462 120.200 0.162 0.000 2.183 95 E HA 0.516 4.865 4.350 -0.001 0.000 0.271 95 E C -0.891 175.768 176.600 0.098 0.000 0.919 95 E CA -0.669 55.797 56.400 0.109 0.000 0.781 95 E CB 1.834 31.585 29.700 0.084 0.000 1.140 95 E HN 0.398 nan 8.360 nan 0.000 0.402 96 R N 1.032 121.569 120.500 0.062 0.000 2.837 96 R HA 0.519 4.858 4.340 -0.001 0.000 0.271 96 R C -0.997 175.270 176.300 -0.056 0.000 0.993 96 R CA -0.834 55.281 56.100 0.025 0.000 0.931 96 R CB 2.381 32.693 30.300 0.021 0.000 1.206 96 R HN 0.401 nan 8.270 nan 0.000 0.474 97 T N 2.385 116.862 114.554 -0.127 0.000 2.807 97 T HA 0.512 4.862 4.350 -0.001 0.000 0.279 97 T C -0.056 174.338 174.700 -0.509 0.000 0.993 97 T CA -0.519 61.357 62.100 -0.374 0.000 0.970 97 T CB 0.975 69.514 68.868 -0.550 0.000 0.950 97 T HN 0.309 nan 8.240 nan 0.000 0.441 98 I N 3.483 123.693 120.570 -0.600 0.000 2.382 98 I HA 0.385 4.554 4.170 -0.001 0.000 0.285 98 I C -0.980 174.673 176.117 -0.773 0.000 1.007 98 I CA -0.746 60.100 61.300 -0.756 0.000 1.142 98 I CB 0.923 38.442 38.000 -0.801 0.000 1.289 98 I HN 0.532 nan 8.210 nan 0.000 0.453 99 F N 6.069 125.744 119.950 -0.459 0.000 2.334 99 F HA 0.396 4.924 4.527 0.002 0.000 0.367 99 F C -0.027 175.508 175.800 -0.442 0.000 1.115 99 F CA -0.514 57.294 58.000 -0.320 0.000 1.116 99 F CB 0.377 39.286 39.000 -0.152 0.000 1.230 99 F HN 0.234 nan 8.300 nan 0.000 0.484 100 F N 2.778 122.686 119.950 -0.071 0.000 2.471 100 F HA 0.223 4.748 4.527 -0.002 0.000 0.365 100 F C 0.754 176.532 175.800 -0.036 0.000 1.095 100 F CA -0.740 57.227 58.000 -0.056 0.000 1.174 100 F CB 0.540 39.494 39.000 -0.077 0.000 1.105 100 F HN 0.279 nan 8.300 nan 0.000 0.535 101 K N 3.776 124.246 120.400 0.116 0.000 2.484 101 K HA -0.040 4.279 4.320 -0.001 0.000 0.280 101 K C 0.328 176.965 176.600 0.061 0.000 1.013 101 K CA 0.399 56.722 56.287 0.060 0.000 1.029 101 K CB 0.026 32.550 32.500 0.040 0.000 0.902 101 K HN 0.662 nan 8.250 nan 0.000 0.481 102 D N 1.700 122.113 120.400 0.021 0.000 2.911 102 D HA -0.226 4.414 4.640 -0.001 0.000 0.227 102 D C -0.421 175.882 176.300 0.005 0.000 1.164 102 D CA 1.417 55.423 54.000 0.010 0.000 0.782 102 D CB -0.528 40.281 40.800 0.016 0.000 1.094 102 D HN 0.712 nan 8.370 nan 0.000 0.425 103 D N -2.070 118.322 120.400 -0.013 0.000 3.057 103 D HA 0.538 5.178 4.640 -0.001 0.000 0.328 103 D C 0.610 176.733 176.300 -0.296 0.000 1.317 103 D CA 0.250 54.197 54.000 -0.089 0.000 0.973 103 D CB 0.701 41.507 40.800 0.010 0.000 1.424 103 D HN -0.003 nan 8.370 nan 0.000 0.569 104 G N -0.792 107.481 108.800 -0.878 0.000 2.508 104 G HA2 0.499 4.458 3.960 -0.001 0.000 0.278 104 G HA3 0.499 4.458 3.960 -0.001 0.000 0.278 104 G C -0.527 173.785 174.900 -0.979 0.000 1.389 104 G CA -0.255 44.047 45.100 -1.330 0.000 1.050 104 G HN 0.678 nan 8.290 nan 0.000 0.522 105 N N -2.974 115.322 118.700 -0.672 0.000 2.277 105 N HA 0.459 5.199 4.740 -0.001 0.000 0.286 105 N C -1.869 173.800 175.510 0.265 0.000 1.140 105 N CA -0.824 52.145 53.050 -0.135 0.000 0.799 105 N CB 1.648 39.998 38.487 -0.227 0.000 1.596 105 N HN 0.316 nan 8.380 nan 0.000 0.473 106 Y N 0.228 120.639 120.300 0.186 0.000 2.361 106 Y HA 0.517 5.070 4.550 0.004 0.000 0.332 106 Y C -0.011 175.848 175.900 -0.067 0.000 1.101 106 Y CA -1.038 57.148 58.100 0.145 0.000 1.137 106 Y CB 1.619 40.184 38.460 0.175 0.000 1.207 106 Y HN 0.443 nan 8.280 nan 0.000 0.463 107 K N 1.727 122.197 120.400 0.117 0.000 2.345 107 K HA 0.614 4.933 4.320 -0.001 0.000 0.255 107 K C -0.731 175.876 176.600 0.012 0.000 0.934 107 K CA -0.722 55.567 56.287 0.003 0.000 0.801 107 K CB 1.904 34.394 32.500 -0.016 0.000 1.137 107 K HN 0.746 nan 8.250 nan 0.000 0.424 108 T N -0.303 114.256 114.554 0.008 0.000 2.900 108 T HA 0.546 4.896 4.350 -0.001 0.000 0.295 108 T C -0.787 173.932 174.700 0.031 0.000 1.044 108 T CA -1.057 61.048 62.100 0.008 0.000 0.995 108 T CB 1.976 70.853 68.868 0.016 0.000 1.072 108 T HN 0.588 nan 8.240 nan 0.000 0.473 109 R N 0.982 121.502 120.500 0.034 0.000 2.538 109 R HA 0.722 5.062 4.340 -0.001 0.000 0.292 109 R C -1.711 174.630 176.300 0.068 0.000 1.008 109 R CA -0.674 55.460 56.100 0.057 0.000 0.896 109 R CB 1.562 31.889 30.300 0.044 0.000 1.187 109 R HN 1.025 nan 8.270 nan 0.000 0.440 110 A N 3.741 126.622 122.820 0.103 0.000 2.414 110 A HA 0.469 4.789 4.320 -0.001 0.000 0.306 110 A C -1.230 176.419 177.584 0.109 0.000 1.054 110 A CA -0.745 51.357 52.037 0.108 0.000 0.724 110 A CB 1.732 20.819 19.000 0.145 0.000 1.267 110 A HN 0.797 nan 8.150 nan 0.000 0.418 111 E N 0.976 121.217 120.200 0.068 0.000 2.151 111 E HA 0.503 4.852 4.350 -0.001 0.000 0.275 111 E C -1.277 175.298 176.600 -0.042 0.000 0.936 111 E CA -0.600 55.817 56.400 0.028 0.000 0.777 111 E CB 2.122 31.838 29.700 0.026 0.000 1.108 111 E HN 0.362 nan 8.360 nan 0.000 0.401 112 V N 4.739 124.539 119.914 -0.190 0.000 2.350 112 V HA 0.397 4.517 4.120 -0.001 0.000 0.285 112 V C -0.252 175.623 176.094 -0.366 0.000 1.014 112 V CA -0.544 61.559 62.300 -0.327 0.000 0.831 112 V CB 0.835 32.325 31.823 -0.554 0.000 1.000 112 V HN 0.670 nan 8.190 nan 0.000 0.433 113 K N 3.368 123.628 120.400 -0.232 0.000 2.579 113 K HA 0.609 4.929 4.320 -0.001 0.000 0.284 113 K C -1.466 175.015 176.600 -0.198 0.000 0.990 113 K CA -0.920 55.273 56.287 -0.156 0.000 0.880 113 K CB 1.432 33.903 32.500 -0.049 0.000 1.488 113 K HN 0.173 nan 8.250 nan 0.000 0.425 114 F N 1.606 121.544 119.950 -0.021 0.000 2.484 114 F HA 0.187 4.714 4.527 0.000 0.000 0.360 114 F C 0.441 176.232 175.800 -0.015 0.000 1.101 114 F CA 0.308 58.293 58.000 -0.024 0.000 1.251 114 F CB 0.873 39.840 39.000 -0.055 0.000 1.132 114 F HN 0.348 nan 8.300 nan 0.000 0.570 115 E N 2.971 123.268 120.200 0.160 0.000 2.346 115 E HA 0.370 4.719 4.350 -0.001 0.000 0.239 115 E C 0.693 177.366 176.600 0.121 0.000 0.943 115 E CA 0.034 56.498 56.400 0.106 0.000 0.751 115 E CB 1.058 30.790 29.700 0.053 0.000 1.241 115 E HN 0.818 nan 8.360 nan 0.000 0.423 116 G N 4.395 113.258 108.800 0.106 0.000 2.556 116 G HA2 -0.343 3.616 3.960 -0.001 0.000 0.283 116 G HA3 -0.343 3.616 3.960 -0.001 0.000 0.283 116 G C 0.465 175.430 174.900 0.110 0.000 1.177 116 G CA 0.324 45.465 45.100 0.068 0.000 0.978 116 G HN 0.488 nan 8.290 nan 0.000 0.554 117 D N 1.122 121.577 120.400 0.091 0.000 2.349 117 D HA 0.210 4.849 4.640 -0.001 0.000 0.215 117 D C 1.155 177.614 176.300 0.264 0.000 1.016 117 D CA 1.174 55.240 54.000 0.110 0.000 0.870 117 D CB 0.042 40.867 40.800 0.043 0.000 0.917 117 D HN 0.346 nan 8.370 nan 0.000 0.524 118 T N 1.908 116.596 114.554 0.224 0.000 2.771 118 T HA 0.198 4.547 4.350 -0.001 0.000 0.291 118 T C 0.043 174.765 174.700 0.037 0.000 0.954 118 T CA -0.601 61.580 62.100 0.135 0.000 1.045 118 T CB 1.641 70.544 68.868 0.059 0.000 0.917 118 T HN -0.077 nan 8.240 nan 0.000 0.484 119 L N 5.897 127.044 121.223 -0.126 0.000 2.281 119 L HA 0.490 4.829 4.340 -0.001 0.000 0.285 119 L C -0.848 175.932 176.870 -0.150 0.000 1.074 119 L CA -0.142 54.435 54.840 -0.437 0.000 0.817 119 L CB 0.416 42.309 42.059 -0.276 0.000 1.168 119 L HN 0.374 nan 8.230 nan 0.000 0.434 120 V N 5.340 125.161 119.914 -0.154 0.000 2.513 120 V HA 0.404 4.524 4.120 -0.001 0.000 0.299 120 V C -0.113 175.966 176.094 -0.026 0.000 1.035 120 V CA -0.867 61.405 62.300 -0.048 0.000 0.889 120 V CB 1.940 33.747 31.823 -0.026 0.000 0.988 120 V HN 0.798 nan 8.190 nan 0.000 0.440 121 N N 3.937 122.661 118.700 0.040 0.000 2.518 121 N HA 0.389 5.128 4.740 -0.001 0.000 0.254 121 N C -0.701 174.868 175.510 0.099 0.000 0.979 121 N CA -0.487 52.610 53.050 0.077 0.000 0.930 121 N CB 1.019 39.596 38.487 0.150 0.000 1.152 121 N HN 0.597 nan 8.380 nan 0.000 0.505 122 R N 3.512 124.055 120.500 0.072 0.000 2.295 122 R HA 0.555 4.894 4.340 -0.001 0.000 0.324 122 R C -0.516 175.830 176.300 0.077 0.000 0.968 122 R CA -0.581 55.563 56.100 0.072 0.000 0.837 122 R CB 1.194 31.521 30.300 0.045 0.000 1.133 122 R HN 0.519 nan 8.270 nan 0.000 0.450 123 I N 1.946 122.566 120.570 0.084 0.000 2.545 123 I HA 0.292 4.462 4.170 -0.001 0.000 0.292 123 I C -0.522 175.605 176.117 0.017 0.000 1.040 123 I CA -0.782 60.558 61.300 0.067 0.000 1.068 123 I CB 2.469 40.528 38.000 0.098 0.000 1.251 123 I HN 0.411 nan 8.210 nan 0.000 0.424 124 E N 5.891 126.088 120.200 -0.006 0.000 2.187 124 E HA 0.678 5.028 4.350 -0.001 0.000 0.268 124 E C -1.251 175.304 176.600 -0.075 0.000 0.896 124 E CA -0.660 55.710 56.400 -0.051 0.000 0.766 124 E CB 2.939 32.620 29.700 -0.032 0.000 1.142 124 E HN 0.392 nan 8.360 nan 0.000 0.408 125 L N 2.496 123.632 121.223 -0.146 0.000 2.386 125 L HA 0.621 4.961 4.340 -0.001 0.000 0.271 125 L C -1.435 175.339 176.870 -0.160 0.000 0.993 125 L CA -0.765 53.972 54.840 -0.171 0.000 0.819 125 L CB 1.314 43.207 42.059 -0.276 0.000 1.294 125 L HN 0.338 nan 8.230 nan 0.000 0.414 126 K N 2.493 122.850 120.400 -0.073 0.000 2.471 126 K HA 0.752 5.071 4.320 -0.001 0.000 0.252 126 K C -0.763 175.907 176.600 0.117 0.000 0.938 126 K CA -0.352 55.930 56.287 -0.009 0.000 0.796 126 K CB 2.167 34.674 32.500 0.011 0.000 1.161 126 K HN 0.693 nan 8.250 nan 0.000 0.425 127 G N 3.552 112.477 108.800 0.209 0.000 2.452 127 G HA2 0.741 4.700 3.960 -0.001 0.000 0.324 127 G HA3 0.741 4.700 3.960 -0.001 0.000 0.324 127 G C -0.899 174.269 174.900 0.446 0.000 1.214 127 G CA -0.742 44.680 45.100 0.536 0.000 0.947 127 G HN 0.669 nan 8.290 nan 0.000 0.478 128 I N -1.894 118.921 120.570 0.409 0.000 3.095 128 I HA 0.746 4.915 4.170 -0.001 0.000 0.310 128 I C -0.520 175.644 176.117 0.077 0.000 1.196 128 I CA -1.028 60.415 61.300 0.238 0.000 0.985 128 I CB 2.583 40.648 38.000 0.109 0.000 1.250 128 I HN 0.518 nan 8.210 nan 0.000 0.446 129 D N 0.789 121.229 120.400 0.067 0.000 3.041 129 D HA -0.188 4.452 4.640 -0.001 0.000 0.220 129 D C -0.709 175.524 176.300 -0.112 0.000 1.157 129 D CA 1.173 55.151 54.000 -0.036 0.000 0.876 129 D CB -1.235 39.501 40.800 -0.108 0.000 1.107 129 D HN 0.456 nan 8.370 nan 0.000 0.422 130 F N 0.757 120.726 119.950 0.031 0.000 2.410 130 F HA 0.264 4.791 4.527 -0.001 0.000 0.334 130 F C 1.493 177.291 175.800 -0.003 0.000 1.134 130 F CA -0.069 57.929 58.000 -0.003 0.000 1.227 130 F CB 0.654 39.637 39.000 -0.028 0.000 1.194 130 F HN -0.353 nan 8.300 nan 0.000 0.571 131 K N 2.646 123.152 120.400 0.177 0.000 2.349 131 K HA 0.018 4.337 4.320 -0.001 0.000 0.288 131 K C 0.852 177.507 176.600 0.091 0.000 1.058 131 K CA -0.306 56.041 56.287 0.100 0.000 0.953 131 K CB 0.751 33.286 32.500 0.059 0.000 0.997 131 K HN 0.505 nan 8.250 nan 0.000 0.477 132 E N 2.108 122.355 120.200 0.078 0.000 2.246 132 E HA -0.273 4.076 4.350 -0.001 0.000 0.232 132 E C 0.744 177.351 176.600 0.011 0.000 1.087 132 E CA 2.214 58.644 56.400 0.051 0.000 0.964 132 E CB -0.139 29.590 29.700 0.049 0.000 0.827 132 E HN 0.789 nan 8.360 nan 0.000 0.476 133 D N -1.191 119.218 120.400 0.014 0.000 2.538 133 D HA 0.228 4.867 4.640 -0.001 0.000 0.231 133 D C 0.815 177.116 176.300 0.001 0.000 1.229 133 D CA 0.259 54.261 54.000 0.004 0.000 0.828 133 D CB -0.325 40.482 40.800 0.012 0.000 1.035 133 D HN 0.121 nan 8.370 nan 0.000 0.495 134 G N 0.140 108.942 108.800 0.003 0.000 2.553 134 G HA2 0.004 3.964 3.960 -0.001 0.000 0.278 134 G HA3 0.004 3.964 3.960 -0.001 0.000 0.278 134 G C 0.936 175.817 174.900 -0.032 0.000 1.349 134 G CA -0.575 44.527 45.100 0.003 0.000 1.037 134 G HN 0.015 nan 8.290 nan 0.000 0.508 135 N N -0.870 117.814 118.700 -0.027 0.000 2.289 135 N HA -0.091 4.649 4.740 -0.001 0.000 0.184 135 N C 2.006 177.422 175.510 -0.157 0.000 1.016 135 N CA 0.798 53.815 53.050 -0.055 0.000 0.872 135 N CB -0.069 38.409 38.487 -0.015 0.000 0.973 135 N HN 0.377 nan 8.380 nan 0.000 0.433 136 I N 0.416 120.853 120.570 -0.222 0.000 2.405 136 I HA -0.043 4.126 4.170 -0.001 0.000 0.236 136 I C 2.136 177.936 176.117 -0.528 0.000 1.071 136 I CA 0.477 61.517 61.300 -0.434 0.000 1.398 136 I CB -0.411 37.223 38.000 -0.611 0.000 1.162 136 I HN -0.066 nan 8.210 nan 0.000 0.432 137 L N 0.415 121.386 121.223 -0.420 0.000 2.275 137 L HA -0.066 4.273 4.340 -0.001 0.000 0.215 137 L C 2.124 178.827 176.870 -0.278 0.000 1.119 137 L CA 1.155 55.746 54.840 -0.415 0.000 0.790 137 L CB -0.809 41.090 42.059 -0.267 0.000 0.919 137 L HN 0.421 nan 8.230 nan 0.000 0.443 138 G N -2.845 105.850 108.800 -0.175 0.000 2.985 138 G HA2 -0.065 3.894 3.960 -0.001 0.000 0.209 138 G HA3 -0.065 3.894 3.960 -0.001 0.000 0.209 138 G C 0.296 175.207 174.900 0.019 0.000 1.165 138 G CA -0.285 44.785 45.100 -0.050 0.000 0.776 138 G HN 0.539 nan 8.290 nan 0.000 0.541 139 H N -0.304 118.692 119.070 -0.124 0.000 2.592 139 H HA -0.119 4.436 4.556 -0.002 0.000 0.323 139 H C 0.648 175.945 175.328 -0.052 0.000 1.117 139 H CA 1.260 57.247 56.048 -0.102 0.000 1.120 139 H CB -1.023 28.679 29.762 -0.100 0.000 1.561 139 H HN 0.489 nan 8.280 nan 0.000 0.409 140 K N 0.630 121.039 120.400 0.016 0.000 2.373 140 K HA 0.286 4.605 4.320 -0.001 0.000 0.202 140 K C 0.724 177.347 176.600 0.038 0.000 1.025 140 K CA -0.013 56.292 56.287 0.030 0.000 1.115 140 K CB 1.079 33.589 32.500 0.016 0.000 0.858 140 K HN 0.167 nan 8.250 nan 0.000 0.525 141 L N 1.691 122.935 121.223 0.034 0.000 2.325 141 L HA 0.273 4.613 4.340 -0.001 0.000 0.279 141 L C 0.331 177.269 176.870 0.113 0.000 1.054 141 L CA -0.670 54.205 54.840 0.058 0.000 0.804 141 L CB 1.103 43.167 42.059 0.008 0.000 1.200 141 L HN 0.072 nan 8.230 nan 0.000 0.436 142 E N 0.671 120.947 120.200 0.126 0.000 2.390 142 E HA -0.017 4.333 4.350 -0.001 0.000 0.261 142 E C -1.018 175.719 176.600 0.229 0.000 1.076 142 E CA -0.204 56.293 56.400 0.161 0.000 0.905 142 E CB 0.759 30.537 29.700 0.130 0.000 0.984 142 E HN 0.352 nan 8.360 nan 0.000 0.427 143 Y N 4.337 124.708 120.300 0.117 0.000 2.623 143 Y HA 0.078 4.627 4.550 -0.002 0.000 0.341 143 Y C -0.822 175.170 175.900 0.153 0.000 1.292 143 Y CA -0.192 57.993 58.100 0.142 0.000 1.840 143 Y CB -0.804 37.722 38.460 0.110 0.000 1.865 143 Y HN 0.467 nan 8.280 nan 0.000 0.440 144 N N 0.859 119.589 118.700 0.050 0.000 3.106 144 N HA 0.398 5.138 4.740 -0.001 0.000 0.253 144 N C -2.333 173.291 175.510 0.190 0.000 1.506 144 N CA -1.047 52.048 53.050 0.076 0.000 0.876 144 N CB 1.290 39.837 38.487 0.101 0.000 1.452 144 N HN 0.122 nan 8.380 nan 0.000 0.542 145 Y N -0.828 119.501 120.300 0.048 0.000 2.480 145 Y HA 0.456 5.005 4.550 -0.001 0.000 0.329 145 Y C -1.475 174.479 175.900 0.091 0.000 1.127 145 Y CA -0.738 57.422 58.100 0.100 0.000 1.037 145 Y CB 1.801 40.315 38.460 0.090 0.000 1.320 145 Y HN 0.570 nan 8.280 nan 0.000 0.446 146 N N 1.777 120.455 118.700 -0.036 0.000 2.492 146 N HA 0.374 5.114 4.740 -0.001 0.000 0.289 146 N C -0.841 174.636 175.510 -0.054 0.000 1.133 146 N CA -0.424 52.573 53.050 -0.087 0.000 0.961 146 N CB 1.760 40.083 38.487 -0.274 0.000 1.186 146 N HN 0.488 nan 8.380 nan 0.000 0.493 147 S N 0.323 115.950 115.700 -0.122 0.000 2.592 147 S HA 0.284 4.753 4.470 -0.001 0.000 0.271 147 S C -0.616 173.823 174.600 -0.268 0.000 1.326 147 S CA -0.117 58.059 58.200 -0.040 0.000 1.024 147 S CB 0.172 63.377 63.200 0.008 0.000 0.921 147 S HN 0.487 nan 8.310 nan 0.000 0.527 148 H N 0.355 119.456 119.070 0.052 0.000 3.099 148 H HA 0.267 4.823 4.556 -0.000 0.000 0.342 148 H C -0.740 174.562 175.328 -0.043 0.000 1.054 148 H CA -0.556 55.484 56.048 -0.013 0.000 1.328 148 H CB 0.998 30.728 29.762 -0.053 0.000 1.876 148 H HN 0.593 nan 8.280 nan 0.000 0.495 149 N N 1.464 120.162 118.700 -0.004 0.000 2.525 149 N HA 0.338 5.077 4.740 -0.001 0.000 0.271 149 N C -0.957 174.338 175.510 -0.357 0.000 1.194 149 N CA -0.324 52.593 53.050 -0.222 0.000 0.964 149 N CB 1.452 39.600 38.487 -0.565 0.000 1.126 149 N HN 0.035 nan 8.380 nan 0.000 0.452 150 V N 2.991 122.626 119.914 -0.465 0.000 2.444 150 V HA 0.267 4.386 4.120 -0.001 0.000 0.294 150 V C -1.108 174.752 176.094 -0.391 0.000 1.022 150 V CA -0.612 61.417 62.300 -0.451 0.000 0.850 150 V CB 0.575 32.079 31.823 -0.531 0.000 0.992 150 V HN 0.540 nan 8.190 nan 0.000 0.426 151 Y N 5.046 125.401 120.300 0.092 0.000 2.330 151 Y HA 0.627 5.177 4.550 -0.001 0.000 0.336 151 Y C 0.308 176.223 175.900 0.026 0.000 1.036 151 Y CA -0.581 57.557 58.100 0.064 0.000 1.125 151 Y CB 1.319 39.810 38.460 0.052 0.000 1.194 151 Y HN 0.418 nan 8.280 nan 0.000 0.469 152 I N 5.666 126.248 120.570 0.020 0.000 2.441 152 I HA 0.522 4.692 4.170 -0.001 0.000 0.295 152 I C -0.328 175.780 176.117 -0.015 0.000 0.994 152 I CA -0.839 60.425 61.300 -0.059 0.000 1.144 152 I CB 1.464 39.299 38.000 -0.276 0.000 1.314 152 I HN 0.620 nan 8.210 nan 0.000 0.445 153 M N 4.190 123.799 119.600 0.015 0.000 2.593 153 M HA 0.819 5.299 4.480 -0.001 0.000 0.290 153 M C -0.986 175.303 176.300 -0.017 0.000 1.244 153 M CA -0.795 54.520 55.300 0.024 0.000 0.857 153 M CB 2.136 34.758 32.600 0.036 0.000 1.738 153 M HN 0.484 nan 8.290 nan 0.000 0.461 154 A N 1.106 123.923 122.820 -0.006 0.000 2.445 154 A HA 0.334 4.653 4.320 -0.001 0.000 0.242 154 A C -0.630 176.928 177.584 -0.044 0.000 1.075 154 A CA 0.084 52.096 52.037 -0.041 0.000 0.777 154 A CB 0.026 19.023 19.000 -0.005 0.000 1.013 154 A HN 0.820 nan 8.150 nan 0.000 0.493 155 D N 1.310 121.665 120.400 -0.075 0.000 2.432 155 D HA 0.332 4.972 4.640 -0.001 0.000 0.265 155 D C 0.702 176.977 176.300 -0.041 0.000 1.160 155 D CA -0.460 53.510 54.000 -0.050 0.000 0.911 155 D CB 0.797 41.559 40.800 -0.063 0.000 1.052 155 D HN 0.377 nan 8.370 nan 0.000 0.508 156 K N 1.003 121.393 120.400 -0.017 0.000 2.113 156 K HA -0.161 4.158 4.320 -0.001 0.000 0.208 156 K C 1.691 178.293 176.600 0.002 0.000 1.047 156 K CA 1.618 57.903 56.287 -0.003 0.000 0.928 156 K CB 0.153 32.657 32.500 0.007 0.000 0.716 156 K HN 0.427 nan 8.250 nan 0.000 0.446 157 Q N -0.270 119.532 119.800 0.002 0.000 2.311 157 Q HA 0.012 4.352 4.340 -0.001 0.000 0.203 157 Q C 0.907 176.913 176.000 0.012 0.000 0.954 157 Q CA 0.906 56.714 55.803 0.008 0.000 0.885 157 Q CB 0.292 29.035 28.738 0.007 0.000 0.963 157 Q HN 0.149 nan 8.270 nan 0.000 0.471 158 K N 0.575 120.977 120.400 0.004 0.000 2.387 158 K HA 0.072 4.391 4.320 -0.001 0.000 0.198 158 K C -0.007 176.605 176.600 0.020 0.000 1.022 158 K CA -0.025 56.269 56.287 0.012 0.000 1.128 158 K CB 0.266 32.768 32.500 0.003 0.000 0.853 158 K HN 0.066 nan 8.250 nan 0.000 0.523 159 N N 0.746 119.458 118.700 0.019 0.000 2.721 159 N HA -0.189 4.551 4.740 -0.001 0.000 0.249 159 N C -0.453 175.087 175.510 0.049 0.000 1.072 159 N CA 1.089 54.165 53.050 0.044 0.000 0.710 159 N CB -1.004 37.526 38.487 0.071 0.000 0.993 159 N HN 0.457 nan 8.380 nan 0.000 0.547 160 G N -1.129 107.623 108.800 -0.080 0.000 2.933 160 G HA2 0.707 4.667 3.960 -0.001 0.000 0.203 160 G HA3 0.707 4.667 3.960 -0.001 0.000 0.203 160 G C -0.656 173.939 174.900 -0.509 0.000 1.170 160 G CA -0.257 44.623 45.100 -0.367 0.000 0.880 160 G HN 0.676 nan 8.290 nan 0.000 0.573 161 I N -2.476 117.711 120.570 -0.638 0.000 3.074 161 I HA 0.794 4.964 4.170 -0.001 0.000 0.310 161 I C -1.338 174.646 176.117 -0.221 0.000 1.153 161 I CA -1.263 59.774 61.300 -0.438 0.000 0.993 161 I CB 2.611 40.252 38.000 -0.599 0.000 1.237 161 I HN 0.324 nan 8.210 nan 0.000 0.443 162 K N 2.602 122.943 120.400 -0.099 0.000 2.318 162 K HA 0.841 5.161 4.320 -0.001 0.000 0.249 162 K C -1.477 175.154 176.600 0.051 0.000 0.942 162 K CA -0.929 55.357 56.287 -0.002 0.000 0.808 162 K CB 3.050 35.568 32.500 0.031 0.000 1.189 162 K HN 0.435 nan 8.250 nan 0.000 0.428 163 V N 1.565 121.546 119.914 0.113 0.000 2.841 163 V HA 0.501 4.620 4.120 -0.001 0.000 0.310 163 V C -0.966 175.237 176.094 0.181 0.000 1.090 163 V CA -0.893 61.520 62.300 0.188 0.000 0.930 163 V CB 2.037 34.023 31.823 0.271 0.000 1.014 163 V HN 0.898 nan 8.190 nan 0.000 0.425 164 N N 3.044 121.885 118.700 0.235 0.000 2.367 164 N HA 0.701 5.441 4.740 -0.001 0.000 0.278 164 N C -1.531 174.144 175.510 0.275 0.000 1.117 164 N CA -0.322 52.748 53.050 0.033 0.000 0.867 164 N CB 2.874 41.310 38.487 -0.084 0.000 1.649 164 N HN 0.658 nan 8.380 nan 0.000 0.479 165 F N -0.903 118.986 119.950 -0.102 0.000 2.769 165 F HA 0.514 5.040 4.527 -0.002 0.000 0.313 165 F C -1.578 174.145 175.800 -0.128 0.000 1.146 165 F CA -1.002 56.963 58.000 -0.060 0.000 0.934 165 F CB 0.827 39.782 39.000 -0.076 0.000 1.283 165 F HN 0.205 nan 8.300 nan 0.000 0.443 166 K N 2.493 122.944 120.400 0.086 0.000 2.182 166 K HA 0.696 5.015 4.320 -0.001 0.000 0.262 166 K C -1.252 175.297 176.600 -0.084 0.000 0.957 166 K CA -0.876 55.388 56.287 -0.037 0.000 0.842 166 K CB 2.014 34.509 32.500 -0.008 0.000 1.099 166 K HN 0.480 nan 8.250 nan 0.000 0.438 167 I N 3.031 123.446 120.570 -0.258 0.000 2.404 167 I HA 0.329 4.499 4.170 -0.001 0.000 0.293 167 I C -0.158 175.745 176.117 -0.355 0.000 0.992 167 I CA -0.684 60.247 61.300 -0.615 0.000 1.149 167 I CB 1.609 39.202 38.000 -0.679 0.000 1.315 167 I HN 0.503 nan 8.210 nan 0.000 0.446 168 R N 5.330 125.750 120.500 -0.133 0.000 2.265 168 R HA 0.401 4.740 4.340 -0.001 0.000 0.328 168 R C -0.669 175.516 176.300 -0.191 0.000 0.969 168 R CA -0.687 55.359 56.100 -0.090 0.000 0.832 168 R CB 1.272 31.587 30.300 0.026 0.000 1.139 168 R HN 0.479 nan 8.270 nan 0.000 0.457 169 H N 2.265 121.333 119.070 -0.004 0.000 2.552 169 H HA 0.158 4.714 4.556 -0.001 0.000 0.311 169 H C -0.160 175.175 175.328 0.012 0.000 1.071 169 H CA -0.719 55.315 56.048 -0.023 0.000 1.307 169 H CB 0.992 30.782 29.762 0.046 0.000 1.416 169 H HN 0.348 nan 8.280 nan 0.000 0.464 170 N N 3.237 122.004 118.700 0.112 0.000 2.454 170 N HA 0.036 4.775 4.740 -0.001 0.000 0.260 170 N C 0.396 175.965 175.510 0.100 0.000 1.218 170 N CA 0.222 53.324 53.050 0.086 0.000 0.904 170 N CB 0.793 39.319 38.487 0.065 0.000 1.065 170 N HN 0.461 nan 8.380 nan 0.000 0.462 171 I N 1.236 121.854 120.570 0.080 0.000 2.499 171 I HA 0.042 4.212 4.170 -0.001 0.000 0.296 171 I C 1.898 178.051 176.117 0.059 0.000 0.992 171 I CA -0.544 60.797 61.300 0.068 0.000 1.297 171 I CB 1.245 39.280 38.000 0.057 0.000 1.410 171 I HN 0.639 nan 8.210 nan 0.000 0.507 172 E N 3.081 123.315 120.200 0.056 0.000 2.209 172 E HA -0.275 4.075 4.350 -0.001 0.000 0.196 172 E C 0.818 177.443 176.600 0.041 0.000 0.993 172 E CA 1.644 58.075 56.400 0.052 0.000 0.819 172 E CB -0.176 29.554 29.700 0.049 0.000 0.745 172 E HN 0.799 nan 8.360 nan 0.000 0.477 173 D N -0.200 120.222 120.400 0.036 0.000 2.363 173 D HA 0.030 4.669 4.640 -0.001 0.000 0.226 173 D C 1.397 177.714 176.300 0.029 0.000 1.020 173 D CA 0.875 54.893 54.000 0.030 0.000 0.892 173 D CB 0.290 41.105 40.800 0.026 0.000 0.900 173 D HN 0.418 nan 8.370 nan 0.000 0.531 174 G N -0.936 107.884 108.800 0.034 0.000 2.194 174 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.236 174 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.236 174 G C 0.468 175.386 174.900 0.029 0.000 0.987 174 G CA 0.357 45.475 45.100 0.030 0.000 0.635 174 G HN 0.620 nan 8.290 nan 0.000 0.520 175 S N -0.948 114.772 115.700 0.032 0.000 2.607 175 S HA 0.809 5.278 4.470 -0.001 0.000 0.272 175 S C 0.427 175.053 174.600 0.043 0.000 1.166 175 S CA 0.511 58.730 58.200 0.033 0.000 1.021 175 S CB 1.201 64.420 63.200 0.032 0.000 1.113 175 S HN 1.703 nan 8.310 nan 0.000 0.531 176 V N 0.635 120.577 119.914 0.046 0.000 2.841 176 V HA 0.706 4.825 4.120 -0.001 0.000 0.310 176 V C -1.261 174.880 176.094 0.079 0.000 1.090 176 V CA -0.984 61.352 62.300 0.061 0.000 0.930 176 V CB 1.467 33.315 31.823 0.042 0.000 1.014 176 V HN 0.759 nan 8.190 nan 0.000 0.425 177 Q N 3.287 123.162 119.800 0.125 0.000 2.398 177 Q HA 0.591 4.931 4.340 -0.001 0.000 0.251 177 Q C -1.067 175.045 176.000 0.187 0.000 0.999 177 Q CA -0.309 55.598 55.803 0.174 0.000 0.874 177 Q CB 1.149 30.021 28.738 0.223 0.000 1.215 177 Q HN 0.879 nan 8.270 nan 0.000 0.470 178 L N 2.708 124.001 121.223 0.116 0.000 2.380 178 L HA 0.601 4.941 4.340 -0.001 0.000 0.273 178 L C -0.128 176.764 176.870 0.037 0.000 1.138 178 L CA -0.676 54.194 54.840 0.050 0.000 0.832 178 L CB 0.942 43.010 42.059 0.015 0.000 1.124 178 L HN 0.771 nan 8.230 nan 0.000 0.454 179 A N 3.098 125.873 122.820 -0.075 0.000 2.409 179 A HA 0.319 4.638 4.320 -0.001 0.000 0.300 179 A C -0.738 176.729 177.584 -0.196 0.000 1.273 179 A CA -0.652 51.199 52.037 -0.312 0.000 0.774 179 A CB 0.404 19.242 19.000 -0.270 0.000 1.144 179 A HN 0.650 nan 8.150 nan 0.000 0.472 180 D N 1.894 122.177 120.400 -0.196 0.000 2.316 180 D HA 0.269 4.908 4.640 -0.001 0.000 0.245 180 D C -0.743 175.447 176.300 -0.184 0.000 1.171 180 D CA 0.402 54.339 54.000 -0.105 0.000 0.856 180 D CB 0.594 41.436 40.800 0.069 0.000 1.090 180 D HN 0.575 nan 8.370 nan 0.000 0.476 181 H N 2.048 120.761 119.070 -0.593 0.000 2.488 181 H HA 0.296 4.851 4.556 -0.001 0.000 0.322 181 H C -0.759 174.156 175.328 -0.689 0.000 1.078 181 H CA -0.121 55.500 56.048 -0.711 0.000 1.260 181 H CB 0.564 29.442 29.762 -1.473 0.000 1.425 181 H HN 0.303 nan 8.280 nan 0.000 0.471 182 Y N 1.360 121.570 120.300 -0.150 0.000 2.376 182 Y HA 0.360 4.909 4.550 -0.002 0.000 0.340 182 Y C -0.036 175.846 175.900 -0.030 0.000 0.965 182 Y CA -0.685 57.391 58.100 -0.041 0.000 1.078 182 Y CB 1.869 40.362 38.460 0.054 0.000 1.193 182 Y HN 0.544 nan 8.280 nan 0.000 0.452 183 Q N 2.621 122.515 119.800 0.156 0.000 2.379 183 Q HA 0.584 4.923 4.340 -0.001 0.000 0.278 183 Q C -1.905 174.171 176.000 0.127 0.000 1.068 183 Q CA -0.882 55.007 55.803 0.143 0.000 0.816 183 Q CB 2.328 31.180 28.738 0.190 0.000 1.387 183 Q HN 0.795 nan 8.270 nan 0.000 0.413 184 Q N 1.819 121.683 119.800 0.107 0.000 2.331 184 Q HA 0.505 4.844 4.340 -0.001 0.000 0.272 184 Q C -1.641 174.399 176.000 0.067 0.000 1.062 184 Q CA -0.812 55.026 55.803 0.057 0.000 0.806 184 Q CB 2.276 31.042 28.738 0.046 0.000 1.312 184 Q HN 0.547 nan 8.270 nan 0.000 0.431 185 N N 0.430 119.113 118.700 -0.027 0.000 2.269 185 N HA 0.673 5.412 4.740 -0.001 0.000 0.304 185 N C -1.482 174.004 175.510 -0.040 0.000 1.072 185 N CA -0.586 52.470 53.050 0.010 0.000 0.802 185 N CB 2.137 40.599 38.487 -0.041 0.000 1.348 185 N HN 0.582 nan 8.380 nan 0.000 0.484 186 T N -2.196 112.481 114.554 0.206 0.000 2.916 186 T HA 0.638 4.987 4.350 -0.001 0.000 0.305 186 T C -3.113 171.837 174.700 0.416 0.000 1.119 186 T CA -2.092 60.162 62.100 0.256 0.000 1.008 186 T CB 2.142 71.098 68.868 0.147 0.000 1.129 186 T HN 0.097 nan 8.240 nan 0.000 0.480 187 P HA 0.422 nan 4.420 nan 0.000 0.274 187 P C 0.527 177.946 177.300 0.197 0.000 1.231 187 P CA -0.626 62.646 63.100 0.286 0.000 0.790 187 P CB 0.837 32.646 31.700 0.182 0.000 0.951 188 I N 0.153 120.819 120.570 0.159 0.000 2.400 188 I HA 0.039 4.209 4.170 -0.001 0.000 0.248 188 I C 1.610 177.776 176.117 0.083 0.000 1.109 188 I CA 0.895 62.262 61.300 0.111 0.000 1.425 188 I CB -0.518 37.536 38.000 0.090 0.000 1.094 188 I HN 0.429 nan 8.210 nan 0.000 0.425 189 G N -0.315 108.529 108.800 0.074 0.000 2.588 189 G HA2 -0.003 3.956 3.960 -0.001 0.000 0.281 189 G HA3 -0.003 3.956 3.960 -0.001 0.000 0.281 189 G C -0.209 174.723 174.900 0.054 0.000 1.236 189 G CA -0.044 45.088 45.100 0.054 0.000 0.969 189 G HN 0.147 nan 8.290 nan 0.000 0.504 190 D N -1.615 118.810 120.400 0.041 0.000 2.395 190 D HA 0.203 4.842 4.640 -0.001 0.000 0.213 190 D C 1.359 177.678 176.300 0.031 0.000 1.110 190 D CA 0.134 54.157 54.000 0.038 0.000 0.835 190 D CB -0.164 40.655 40.800 0.031 0.000 0.965 190 D HN 0.484 nan 8.370 nan 0.000 0.505 191 G N 0.875 109.691 108.800 0.026 0.000 2.539 191 G HA2 0.402 4.362 3.960 -0.001 0.000 0.258 191 G HA3 0.402 4.362 3.960 -0.001 0.000 0.258 191 G C -2.158 172.750 174.900 0.014 0.000 1.202 191 G CA -0.906 44.203 45.100 0.015 0.000 0.851 191 G HN 0.091 nan 8.290 nan 0.000 0.556 192 P HA 0.311 nan 4.420 nan 0.000 0.271 192 P C -0.076 177.218 177.300 -0.009 0.000 1.218 192 P CA -0.239 62.865 63.100 0.006 0.000 0.780 192 P CB 1.271 32.970 31.700 -0.001 0.000 0.901 193 V N -0.357 119.561 119.914 0.007 0.000 3.126 193 V HA 0.525 4.644 4.120 -0.001 0.000 0.314 193 V C -0.270 175.829 176.094 0.008 0.000 1.138 193 V CA -1.346 60.940 62.300 -0.024 0.000 1.034 193 V CB 1.541 33.369 31.823 0.007 0.000 1.075 193 V HN 0.255 nan 8.190 nan 0.000 0.442 194 L N 2.343 123.550 121.223 -0.025 0.000 2.319 194 L HA 0.441 4.781 4.340 -0.001 0.000 0.280 194 L C -0.462 176.476 176.870 0.114 0.000 1.099 194 L CA -0.199 54.642 54.840 0.001 0.000 0.828 194 L CB 0.871 42.878 42.059 -0.087 0.000 1.150 194 L HN 0.466 nan 8.230 nan 0.000 0.442 195 L N 6.174 127.448 121.223 0.086 0.000 2.280 195 L HA 0.453 4.793 4.340 -0.001 0.000 0.287 195 L C -1.918 175.021 176.870 0.114 0.000 1.023 195 L CA -1.714 53.180 54.840 0.090 0.000 0.819 195 L CB 1.668 43.763 42.059 0.060 0.000 1.212 195 L HN 0.403 nan 8.230 nan 0.000 0.420 196 P HA 0.181 nan 4.420 nan 0.000 0.276 196 P C -0.926 176.477 177.300 0.172 0.000 1.244 196 P CA -0.566 62.686 63.100 0.253 0.000 0.801 196 P CB 1.309 33.186 31.700 0.294 0.000 1.006 197 D N 0.677 121.104 120.400 0.045 0.000 2.360 197 D HA 0.092 4.732 4.640 -0.001 0.000 0.242 197 D C 0.351 176.678 176.300 0.045 0.000 1.184 197 D CA 0.146 54.112 54.000 -0.057 0.000 0.930 197 D CB 0.016 40.677 40.800 -0.232 0.000 1.161 197 D HN 0.253 nan 8.370 nan 0.000 0.447 198 N N 1.914 120.654 118.700 0.067 0.000 2.357 198 N HA 0.015 4.755 4.740 -0.001 0.000 0.257 198 N C 0.169 175.793 175.510 0.189 0.000 1.250 198 N CA 0.612 53.734 53.050 0.119 0.000 0.862 198 N CB 0.090 38.633 38.487 0.093 0.000 1.066 198 N HN 0.498 nan 8.380 nan 0.000 0.468 199 H N -0.630 118.493 119.070 0.089 0.000 2.883 199 H HA 0.408 4.963 4.556 -0.001 0.000 0.277 199 H C -1.335 174.088 175.328 0.159 0.000 1.451 199 H CA -0.877 55.211 56.048 0.066 0.000 1.157 199 H CB 0.713 30.433 29.762 -0.069 0.000 1.851 199 H HN 0.517 nan 8.280 nan 0.000 0.566 200 Y N -0.310 119.932 120.300 -0.096 0.000 2.609 200 Y HA 0.705 5.255 4.550 -0.001 0.000 0.342 200 Y C -1.729 174.047 175.900 -0.207 0.000 1.058 200 Y CA -1.444 56.479 58.100 -0.296 0.000 1.055 200 Y CB 1.622 39.776 38.460 -0.509 0.000 1.292 200 Y HN 0.514 nan 8.280 nan 0.000 0.476 201 L N 2.816 123.975 121.223 -0.106 0.000 2.322 201 L HA 0.554 4.893 4.340 -0.001 0.000 0.281 201 L C -0.596 176.297 176.870 0.039 0.000 1.014 201 L CA -0.934 53.832 54.840 -0.123 0.000 0.815 201 L CB 2.038 44.066 42.059 -0.051 0.000 1.247 201 L HN 0.740 nan 8.230 nan 0.000 0.421 202 S N 2.133 117.830 115.700 -0.006 0.000 2.475 202 S HA 0.554 5.023 4.470 -0.001 0.000 0.281 202 S C -0.923 173.684 174.600 0.012 0.000 1.198 202 S CA -0.425 57.831 58.200 0.092 0.000 1.063 202 S CB 0.538 63.802 63.200 0.106 0.000 0.972 202 S HN 0.254 nan 8.310 nan 0.000 0.486 203 Y N 1.520 121.816 120.300 -0.007 0.000 2.429 203 Y HA 0.517 5.066 4.550 -0.001 0.000 0.342 203 Y C 0.114 176.063 175.900 0.082 0.000 1.004 203 Y CA -0.734 57.379 58.100 0.021 0.000 1.075 203 Y CB 1.776 40.221 38.460 -0.025 0.000 1.214 203 Y HN 0.509 nan 8.280 nan 0.000 0.455 204 Q N 1.287 121.253 119.800 0.277 0.000 2.323 204 Q HA 0.676 5.015 4.340 -0.001 0.000 0.271 204 Q C -1.458 174.693 176.000 0.252 0.000 1.048 204 Q CA -0.694 55.258 55.803 0.249 0.000 0.792 204 Q CB 2.434 31.307 28.738 0.225 0.000 1.280 204 Q HN 0.557 nan 8.270 nan 0.000 0.441 205 S N 0.799 116.635 115.700 0.226 0.000 2.547 205 S HA 0.907 5.376 4.470 -0.001 0.000 0.281 205 S C -1.434 173.239 174.600 0.122 0.000 1.118 205 S CA -0.803 57.466 58.200 0.114 0.000 0.947 205 S CB 1.757 64.913 63.200 -0.074 0.000 1.053 205 S HN 0.626 nan 8.310 nan 0.000 0.482 206 A N 3.112 125.975 122.820 0.072 0.000 2.356 206 A HA 0.827 5.147 4.320 -0.001 0.000 0.310 206 A C -1.035 176.555 177.584 0.010 0.000 1.075 206 A CA -0.663 51.416 52.037 0.070 0.000 0.746 206 A CB 0.695 19.751 19.000 0.093 0.000 1.221 206 A HN 0.773 nan 8.150 nan 0.000 0.443 207 L N 2.273 123.475 121.223 -0.034 0.000 2.317 207 L HA 0.739 5.078 4.340 -0.001 0.000 0.281 207 L C 0.432 177.310 176.870 0.013 0.000 1.024 207 L CA -0.417 54.340 54.840 -0.137 0.000 0.810 207 L CB 1.876 43.600 42.059 -0.559 0.000 1.240 207 L HN 0.942 nan 8.230 nan 0.000 0.427 208 S N 1.532 117.315 115.700 0.138 0.000 2.776 208 S HA 0.717 5.186 4.470 -0.001 0.000 0.292 208 S C -1.207 173.526 174.600 0.222 0.000 1.187 208 S CA -1.102 57.239 58.200 0.234 0.000 0.834 208 S CB 2.638 65.909 63.200 0.118 0.000 1.199 208 S HN 0.345 nan 8.310 nan 0.000 0.514 209 K N 0.833 121.311 120.400 0.130 0.000 2.385 209 K HA 0.545 4.864 4.320 -0.001 0.000 0.248 209 K C -1.731 175.002 176.600 0.221 0.000 0.955 209 K CA -0.526 55.830 56.287 0.116 0.000 0.816 209 K CB 1.773 34.259 32.500 -0.024 0.000 1.250 209 K HN 0.826 nan 8.250 nan 0.000 0.434 210 D N 2.630 123.277 120.400 0.411 0.000 2.317 210 D HA 0.201 4.841 4.640 -0.001 0.000 0.234 210 D C -1.573 174.728 176.300 0.002 0.000 1.112 210 D CA -2.140 51.892 54.000 0.055 0.000 0.840 210 D CB 1.325 42.043 40.800 -0.136 0.000 1.078 210 D HN 0.063 nan 8.370 nan 0.000 0.486 211 P HA -0.051 nan 4.420 nan 0.000 0.230 211 P C 0.262 177.544 177.300 -0.031 0.000 1.158 211 P CA 0.476 63.575 63.100 -0.001 0.000 0.769 211 P CB 0.436 32.137 31.700 0.002 0.000 0.807 212 N N -0.138 118.523 118.700 -0.065 0.000 2.280 212 N HA 0.014 4.753 4.740 -0.001 0.000 0.192 212 N C 0.240 175.683 175.510 -0.111 0.000 1.109 212 N CA 0.298 53.303 53.050 -0.075 0.000 0.855 212 N CB 0.243 38.688 38.487 -0.070 0.000 0.974 212 N HN 0.232 nan 8.380 nan 0.000 0.482 213 E N 1.223 121.317 120.200 -0.177 0.000 2.134 213 E HA 0.190 4.540 4.350 -0.001 0.000 0.278 213 E C 0.339 176.853 176.600 -0.143 0.000 0.959 213 E CA -0.318 55.916 56.400 -0.276 0.000 0.783 213 E CB 0.695 29.954 29.700 -0.735 0.000 1.095 213 E HN -0.214 nan 8.360 nan 0.000 0.399 214 K N 3.513 123.869 120.400 -0.073 0.000 2.367 214 K HA 0.207 4.526 4.320 -0.001 0.000 0.194 214 K C 0.186 176.810 176.600 0.039 0.000 1.027 214 K CA 0.080 56.365 56.287 -0.004 0.000 1.075 214 K CB 0.285 32.782 32.500 -0.005 0.000 0.845 214 K HN 0.386 nan 8.250 nan 0.000 0.529 215 R N 1.341 121.862 120.500 0.035 0.000 2.577 215 R HA 0.117 4.457 4.340 -0.001 0.000 0.269 215 R C -0.056 176.381 176.300 0.228 0.000 1.084 215 R CA -0.638 55.524 56.100 0.103 0.000 1.163 215 R CB 0.358 30.708 30.300 0.083 0.000 1.100 215 R HN -0.089 nan 8.270 nan 0.000 0.547 216 D N 1.582 122.136 120.400 0.258 0.000 2.348 216 D HA 0.046 4.686 4.640 -0.001 0.000 0.253 216 D C -0.547 176.044 176.300 0.486 0.000 1.161 216 D CA 0.453 54.670 54.000 0.362 0.000 0.876 216 D CB 0.419 41.430 40.800 0.351 0.000 1.160 216 D HN 0.548 nan 8.370 nan 0.000 0.459 217 H N 1.415 120.512 119.070 0.045 0.000 2.948 217 H HA 0.531 5.086 4.556 -0.002 0.000 0.315 217 H C -1.631 173.024 175.328 -1.121 0.000 1.360 217 H CA -1.117 54.668 56.048 -0.438 0.000 1.125 217 H CB 1.000 30.637 29.762 -0.210 0.000 1.844 217 H HN 0.429 nan 8.280 nan 0.000 0.529 218 M N 2.049 121.007 119.600 -1.070 0.000 2.322 218 M HA 0.439 4.918 4.480 -0.001 0.000 0.286 218 M C -2.043 174.179 176.300 -0.129 0.000 1.111 218 M CA -0.773 54.126 55.300 -0.668 0.000 0.941 218 M CB 2.181 34.378 32.600 -0.671 0.000 1.671 218 M HN 0.375 nan 8.290 nan 0.000 0.470 219 V N 5.097 125.011 119.914 -0.000 0.000 2.407 219 V HA 0.530 4.650 4.120 -0.001 0.000 0.278 219 V C -0.840 175.278 176.094 0.040 0.000 1.037 219 V CA -0.675 61.639 62.300 0.023 0.000 0.900 219 V CB 1.400 33.249 31.823 0.044 0.000 0.983 219 V HN 0.749 nan 8.190 nan 0.000 0.459 220 L N 6.664 127.914 121.223 0.045 0.000 2.356 220 L HA 0.740 5.080 4.340 -0.001 0.000 0.277 220 L C -1.034 175.830 176.870 -0.011 0.000 0.996 220 L CA -0.377 54.500 54.840 0.062 0.000 0.822 220 L CB 1.614 43.809 42.059 0.228 0.000 1.256 220 L HN 0.631 nan 8.230 nan 0.000 0.413 221 L N 4.404 125.606 121.223 -0.034 0.000 2.333 221 L HA 0.669 5.008 4.340 -0.001 0.000 0.280 221 L C -1.021 175.775 176.870 -0.125 0.000 1.004 221 L CA 0.198 54.973 54.840 -0.107 0.000 0.820 221 L CB 1.633 43.648 42.059 -0.072 0.000 1.247 221 L HN 0.727 nan 8.230 nan 0.000 0.416 222 E N 4.208 124.255 120.200 -0.255 0.000 2.293 222 E HA 0.452 4.802 4.350 -0.001 0.000 0.270 222 E C -1.732 174.617 176.600 -0.418 0.000 0.879 222 E CA -0.530 55.782 56.400 -0.146 0.000 0.756 222 E CB 2.201 31.896 29.700 -0.008 0.000 1.208 222 E HN 0.433 nan 8.360 nan 0.000 0.428 223 F N 1.118 121.065 119.950 -0.004 0.000 2.495 223 F HA 0.496 5.023 4.527 0.001 0.000 0.327 223 F C -0.335 175.361 175.800 -0.174 0.000 1.103 223 F CA -0.781 57.188 58.000 -0.052 0.000 0.949 223 F CB 1.781 40.771 39.000 -0.016 0.000 1.142 223 F HN 0.079 nan 8.300 nan 0.000 0.457 224 V N 1.894 121.753 119.914 -0.092 0.000 2.668 224 V HA 0.608 4.727 4.120 -0.001 0.000 0.304 224 V C -0.837 175.115 176.094 -0.236 0.000 1.071 224 V CA -0.681 61.377 62.300 -0.403 0.000 0.894 224 V CB 2.150 33.498 31.823 -0.792 0.000 1.008 224 V HN 0.800 nan 8.190 nan 0.000 0.425 225 T N 3.195 117.600 114.554 -0.248 0.000 2.921 225 T HA 0.718 5.068 4.350 -0.001 0.000 0.297 225 T C -0.036 174.459 174.700 -0.342 0.000 1.013 225 T CA -0.311 61.652 62.100 -0.229 0.000 0.990 225 T CB 1.859 70.647 68.868 -0.133 0.000 1.023 225 T HN 1.012 nan 8.240 nan 0.000 0.447 226 A N 2.218 124.734 122.820 -0.506 0.000 2.388 226 A HA 0.893 5.213 4.320 -0.001 0.000 0.257 226 A C 0.375 177.652 177.584 -0.512 0.000 1.095 226 A CA -0.098 51.550 52.037 -0.647 0.000 0.791 226 A CB 0.091 18.295 19.000 -1.325 0.000 1.029 226 A HN 1.300 nan 8.150 nan 0.000 0.489 227 A N 0.059 122.500 122.820 -0.632 0.000 2.524 227 A HA 0.804 5.124 4.320 -0.001 0.000 0.303 227 A C 0.585 177.797 177.584 -0.619 0.000 1.195 227 A CA -0.009 51.683 52.037 -0.575 0.000 0.651 227 A CB -0.103 18.569 19.000 -0.547 0.000 1.323 227 A HN 2.639 nan 8.150 nan 0.000 0.479 228 G N -1.375 107.262 108.800 -0.272 0.000 2.134 228 G HA2 -0.071 3.889 3.960 -0.001 0.000 0.209 228 G HA3 -0.071 3.889 3.960 -0.001 0.000 0.209 228 G C -0.235 174.733 174.900 0.112 0.000 0.993 228 G CA 0.285 45.435 45.100 0.083 0.000 0.669 228 G HN 1.216 nan 8.290 nan 0.000 0.519 229 I N 2.359 122.978 120.570 0.082 0.000 2.649 229 I HA 0.216 4.386 4.170 -0.001 0.000 0.275 229 I C 1.003 177.272 176.117 0.253 0.000 1.153 229 I CA -0.200 61.174 61.300 0.124 0.000 1.069 229 I CB 1.136 39.167 38.000 0.053 0.000 1.227 229 I HN 0.287 nan 8.210 nan 0.000 0.505 230 T N 0.000 114.632 114.554 0.130 0.000 3.816 230 T HA 0.000 4.349 4.350 -0.001 0.000 0.228 230 T CA 0.000 62.109 62.100 0.016 0.000 1.349 230 T CB 0.000 68.869 68.868 0.002 0.000 0.612 230 T HN 0.000 nan 8.240 nan 0.000 0.658