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 3dq7_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 0.000 176.285 176.300 -0.025 0.000 2.045 -2 D CA 0.000 53.986 54.000 -0.023 0.000 0.868 -2 D CB 0.000 40.781 40.800 -0.031 0.000 0.688 -1 P HA -0.103 nan 4.420 nan 0.000 0.223 -1 P C 1.447 178.730 177.300 -0.028 0.000 1.144 -1 P CA 0.683 63.769 63.100 -0.024 0.000 0.783 -1 P CB 0.214 31.902 31.700 -0.021 0.000 0.771 0 M N -0.734 118.845 119.600 -0.034 0.000 2.123 0 M HA -0.078 4.402 4.480 -0.001 0.000 0.263 0 M C 1.779 178.052 176.300 -0.045 0.000 1.069 0 M CA 1.793 57.068 55.300 -0.042 0.000 1.133 0 M CB -1.154 31.415 32.600 -0.051 0.000 1.356 0 M HN -0.287 nan 8.290 nan 0.000 0.415 1 V N -0.511 119.374 119.914 -0.048 0.000 2.287 1 V HA -0.251 3.868 4.120 -0.001 0.000 0.248 1 V C 2.528 178.609 176.094 -0.022 0.000 1.053 1 V CA 2.106 64.379 62.300 -0.045 0.000 1.027 1 V CB -1.284 30.510 31.823 -0.048 0.000 0.646 1 V HN 0.680 nan 8.190 nan 0.000 0.447 2 S N -0.938 114.751 115.700 -0.019 0.000 2.400 2 S HA -0.244 4.225 4.470 -0.001 0.000 0.232 2 S C 1.981 176.576 174.600 -0.010 0.000 1.025 2 S CA 2.186 60.379 58.200 -0.011 0.000 0.993 2 S CB -0.164 63.027 63.200 -0.015 0.000 0.808 2 S HN 0.688 nan 8.310 nan 0.000 0.478 3 K N 0.019 120.409 120.400 -0.016 0.000 2.035 3 K HA 0.091 4.410 4.320 -0.001 0.000 0.213 3 K C 2.253 178.850 176.600 -0.005 0.000 1.027 3 K CA 1.111 57.383 56.287 -0.024 0.000 0.950 3 K CB -1.290 31.192 32.500 -0.030 0.000 0.790 3 K HN 0.291 nan 8.250 nan 0.000 0.448 4 G N 1.678 110.485 108.800 0.011 0.000 2.599 4 G HA2 -0.412 3.547 3.960 -0.001 0.000 0.219 4 G HA3 -0.412 3.547 3.960 -0.001 0.000 0.219 4 G C 1.417 176.421 174.900 0.174 0.000 1.193 4 G CA 1.646 46.791 45.100 0.076 0.000 0.778 4 G HN 0.773 nan 8.290 nan 0.000 0.589 5 E N 0.391 120.649 120.200 0.096 0.000 2.267 5 E HA -0.173 4.177 4.350 -0.001 0.000 0.197 5 E C 2.154 178.824 176.600 0.116 0.000 0.998 5 E CA 1.332 57.805 56.400 0.121 0.000 0.830 5 E CB -0.264 29.458 29.700 0.037 0.000 0.751 5 E HN 0.671 nan 8.360 nan 0.000 0.491 6 E N 0.091 120.319 120.200 0.047 0.000 2.274 6 E HA -0.092 4.257 4.350 -0.001 0.000 0.194 6 E C 1.869 178.446 176.600 -0.038 0.000 0.996 6 E CA 0.427 56.828 56.400 0.002 0.000 0.840 6 E CB 0.079 29.759 29.700 -0.032 0.000 0.772 6 E HN 0.391 nan 8.360 nan 0.000 0.491 7 L N -0.514 120.663 121.223 -0.077 0.000 2.492 7 L HA 0.014 4.353 4.340 -0.001 0.000 0.223 7 L C 0.756 177.361 176.870 -0.441 0.000 1.132 7 L CA 0.403 55.028 54.840 -0.357 0.000 0.850 7 L CB 0.197 41.898 42.059 -0.597 0.000 0.966 7 L HN 0.123 nan 8.230 nan 0.000 0.454 8 F N -1.877 118.100 119.950 0.044 0.000 2.724 8 F HA 0.071 4.598 4.527 0.000 0.000 0.310 8 F C 2.116 177.965 175.800 0.080 0.000 1.107 8 F CA 0.056 58.111 58.000 0.091 0.000 1.218 8 F CB -0.125 38.889 39.000 0.024 0.000 1.042 8 F HN -0.044 nan 8.300 nan 0.000 0.540 9 T N -2.526 112.130 114.554 0.171 0.000 2.962 9 T HA 0.174 4.523 4.350 -0.001 0.000 0.270 9 T C 1.264 176.034 174.700 0.117 0.000 1.088 9 T CA 0.939 63.108 62.100 0.115 0.000 1.127 9 T CB -0.228 68.678 68.868 0.062 0.000 0.883 9 T HN 0.208 nan 8.240 nan 0.000 0.493 10 G N 0.492 109.368 108.800 0.126 0.000 3.107 10 G HA2 0.558 4.517 3.960 -0.001 0.000 0.232 10 G HA3 0.558 4.517 3.960 -0.001 0.000 0.232 10 G C -0.993 174.020 174.900 0.188 0.000 1.339 10 G CA -0.769 44.414 45.100 0.138 0.000 1.033 10 G HN 0.227 nan 8.290 nan 0.000 0.567 11 V N 0.281 120.287 119.914 0.154 0.000 2.521 11 V HA 0.327 4.446 4.120 -0.001 0.000 0.286 11 V C -0.038 176.136 176.094 0.133 0.000 1.034 11 V CA -0.191 62.191 62.300 0.137 0.000 1.045 11 V CB 0.918 32.789 31.823 0.079 0.000 0.974 11 V HN 0.346 nan 8.190 nan 0.000 0.480 12 V N 7.927 127.946 119.914 0.176 0.000 2.448 12 V HA 0.402 4.521 4.120 -0.001 0.000 0.295 12 V C -2.243 173.913 176.094 0.103 0.000 1.025 12 V CA -1.950 60.477 62.300 0.212 0.000 0.859 12 V CB 2.077 34.162 31.823 0.437 0.000 0.988 12 V HN 0.737 nan 8.190 nan 0.000 0.431 13 P HA 0.386 nan 4.420 nan 0.000 0.271 13 P C -0.811 176.497 177.300 0.013 0.000 1.216 13 P CA 0.059 63.167 63.100 0.014 0.000 0.776 13 P CB 0.834 32.545 31.700 0.017 0.000 0.881 14 I N 2.358 122.898 120.570 -0.050 0.000 2.569 14 I HA 0.422 4.591 4.170 -0.001 0.000 0.296 14 I C -0.425 175.660 176.117 -0.053 0.000 1.028 14 I CA -1.042 60.231 61.300 -0.044 0.000 1.082 14 I CB 2.009 39.949 38.000 -0.100 0.000 1.264 14 I HN 0.133 nan 8.210 nan 0.000 0.429 15 L N 6.932 128.141 121.223 -0.023 0.000 2.385 15 L HA 0.694 5.033 4.340 -0.001 0.000 0.273 15 L C -1.085 175.798 176.870 0.022 0.000 0.990 15 L CA -0.472 54.357 54.840 -0.019 0.000 0.821 15 L CB 1.935 43.989 42.059 -0.007 0.000 1.279 15 L HN 0.305 nan 8.230 nan 0.000 0.412 16 V N 3.942 123.880 119.914 0.039 0.000 2.604 16 V HA 0.682 4.802 4.120 -0.001 0.000 0.305 16 V C -0.893 175.274 176.094 0.122 0.000 1.043 16 V CA -0.648 61.730 62.300 0.130 0.000 0.888 16 V CB 1.934 33.918 31.823 0.269 0.000 0.995 16 V HN 0.689 nan 8.190 nan 0.000 0.429 17 E N 4.218 124.500 120.200 0.136 0.000 2.260 17 E HA 0.520 4.869 4.350 -0.001 0.000 0.266 17 E C -1.334 175.353 176.600 0.144 0.000 0.887 17 E CA -0.423 56.049 56.400 0.120 0.000 0.777 17 E CB 3.073 32.817 29.700 0.074 0.000 1.205 17 E HN 0.621 nan 8.360 nan 0.000 0.414 18 L N 2.478 123.804 121.223 0.171 0.000 2.362 18 L HA 0.507 4.846 4.340 -0.001 0.000 0.275 18 L C -1.124 175.752 176.870 0.010 0.000 0.998 18 L CA -0.517 54.404 54.840 0.135 0.000 0.820 18 L CB 1.401 43.642 42.059 0.304 0.000 1.270 18 L HN 0.238 nan 8.230 nan 0.000 0.415 19 D N 4.018 124.367 120.400 -0.084 0.000 2.308 19 D HA 0.600 5.239 4.640 -0.001 0.000 0.242 19 D C -0.383 175.686 176.300 -0.385 0.000 1.059 19 D CA -0.075 53.803 54.000 -0.203 0.000 0.830 19 D CB 2.247 42.973 40.800 -0.123 0.000 1.161 19 D HN 0.746 nan 8.370 nan 0.000 0.494 20 G N 0.598 108.940 108.800 -0.763 0.000 2.574 20 G HA2 0.482 4.441 3.960 -0.001 0.000 0.299 20 G HA3 0.482 4.441 3.960 -0.001 0.000 0.299 20 G C -1.502 172.898 174.900 -0.834 0.000 1.298 20 G CA -0.473 43.961 45.100 -1.110 0.000 0.952 20 G HN 0.312 nan 8.290 nan 0.000 0.477 21 D N 0.349 120.496 120.400 -0.421 0.000 2.616 21 D HA 0.369 5.008 4.640 -0.001 0.000 0.238 21 D C -1.311 175.010 176.300 0.036 0.000 1.354 21 D CA -0.249 53.685 54.000 -0.109 0.000 0.970 21 D CB 1.880 42.627 40.800 -0.088 0.000 1.369 21 D HN 0.208 nan 8.370 nan 0.000 0.585 22 V N 4.396 124.424 119.914 0.191 0.000 2.409 22 V HA 0.339 4.458 4.120 -0.001 0.000 0.291 22 V C 0.235 176.447 176.094 0.197 0.000 1.020 22 V CA -0.814 61.586 62.300 0.167 0.000 0.848 22 V CB 1.252 33.099 31.823 0.041 0.000 0.990 22 V HN 0.667 nan 8.190 nan 0.000 0.430 23 N N 4.197 123.013 118.700 0.194 0.000 2.714 23 N HA -0.220 4.519 4.740 -0.001 0.000 0.252 23 N C 1.241 176.700 175.510 -0.085 0.000 1.014 23 N CA 1.676 54.794 53.050 0.114 0.000 0.735 23 N CB -1.027 37.575 38.487 0.192 0.000 0.924 23 N HN 1.449 nan 8.380 nan 0.000 0.540 24 G N -1.524 107.244 108.800 -0.053 0.000 2.220 24 G HA2 -0.360 3.599 3.960 -0.001 0.000 0.269 24 G HA3 -0.360 3.599 3.960 -0.001 0.000 0.269 24 G C -0.169 174.640 174.900 -0.151 0.000 0.977 24 G CA 0.578 45.607 45.100 -0.117 0.000 0.634 24 G HN 0.716 nan 8.290 nan 0.000 0.539 25 H N 1.514 120.617 119.070 0.054 0.000 2.934 25 H HA 0.307 4.862 4.556 -0.001 0.000 0.273 25 H C 0.633 176.052 175.328 0.152 0.000 1.121 25 H CA 0.221 56.314 56.048 0.074 0.000 1.451 25 H CB 0.469 30.259 29.762 0.046 0.000 1.469 25 H HN 0.355 nan 8.280 nan 0.000 0.476 26 K N 3.887 124.399 120.400 0.187 0.000 2.205 26 K HA 0.350 4.669 4.320 -0.001 0.000 0.279 26 K C -0.354 176.381 176.600 0.226 0.000 1.027 26 K CA -0.288 56.061 56.287 0.104 0.000 0.932 26 K CB 0.905 33.414 32.500 0.015 0.000 1.032 26 K HN 0.391 nan 8.250 nan 0.000 0.466 27 F N -2.181 117.756 119.950 -0.022 0.000 2.686 27 F HA 0.577 5.103 4.527 -0.002 0.000 0.311 27 F C -0.930 174.867 175.800 -0.006 0.000 1.128 27 F CA -1.050 56.937 58.000 -0.021 0.000 0.946 27 F CB 1.366 40.330 39.000 -0.061 0.000 1.336 27 F HN 0.216 nan 8.300 nan 0.000 0.457 28 S N 0.653 116.457 115.700 0.173 0.000 2.570 28 S HA 0.873 5.343 4.470 -0.001 0.000 0.286 28 S C -1.400 173.344 174.600 0.240 0.000 1.099 28 S CA -0.782 57.482 58.200 0.107 0.000 0.913 28 S CB 2.223 65.462 63.200 0.064 0.000 1.085 28 S HN 0.633 nan 8.310 nan 0.000 0.480 29 V N 1.762 121.827 119.914 0.251 0.000 2.760 29 V HA 0.612 4.731 4.120 -0.001 0.000 0.309 29 V C -0.550 175.679 176.094 0.226 0.000 1.077 29 V CA -0.607 61.882 62.300 0.314 0.000 0.910 29 V CB 2.215 34.322 31.823 0.474 0.000 1.008 29 V HN 0.871 nan 8.190 nan 0.000 0.424 30 S N 1.839 117.651 115.700 0.187 0.000 2.537 30 S HA 0.895 5.364 4.470 -0.001 0.000 0.301 30 S C 0.117 174.759 174.600 0.070 0.000 1.092 30 S CA -0.459 57.807 58.200 0.110 0.000 1.048 30 S CB 1.956 65.194 63.200 0.063 0.000 1.053 30 S HN 1.163 nan 8.310 nan 0.000 0.501 31 G N 1.023 109.812 108.800 -0.018 0.000 2.620 31 G HA2 0.687 4.646 3.960 -0.001 0.000 0.301 31 G HA3 0.687 4.646 3.960 -0.001 0.000 0.301 31 G C -1.639 173.099 174.900 -0.269 0.000 1.347 31 G CA -0.659 44.266 45.100 -0.291 0.000 0.971 31 G HN 0.582 nan 8.290 nan 0.000 0.488 32 E N -0.416 119.571 120.200 -0.355 0.000 2.340 32 E HA 0.712 5.061 4.350 -0.001 0.000 0.273 32 E C -0.009 176.421 176.600 -0.284 0.000 0.891 32 E CA -0.735 55.523 56.400 -0.237 0.000 0.757 32 E CB 2.742 32.346 29.700 -0.160 0.000 1.231 32 E HN 0.918 nan 8.360 nan 0.000 0.439 33 G N 1.382 110.052 108.800 -0.216 0.000 2.441 33 G HA2 0.327 4.286 3.960 -0.001 0.000 0.225 33 G HA3 0.327 4.286 3.960 -0.001 0.000 0.225 33 G C -1.639 173.154 174.900 -0.178 0.000 1.200 33 G CA -0.526 44.449 45.100 -0.208 0.000 0.947 33 G HN 0.590 nan 8.290 nan 0.000 0.484 34 E N -1.293 118.779 120.200 -0.213 0.000 2.390 34 E HA 0.598 4.948 4.350 -0.001 0.000 0.280 34 E C -0.667 175.724 176.600 -0.349 0.000 0.992 34 E CA -0.834 55.435 56.400 -0.218 0.000 0.790 34 E CB 1.728 31.354 29.700 -0.123 0.000 1.248 34 E HN 1.258 nan 8.360 nan 0.000 0.447 35 G N 0.604 109.119 108.800 -0.476 0.000 2.542 35 G HA2 0.478 4.438 3.960 -0.001 0.000 0.311 35 G HA3 0.478 4.438 3.960 -0.001 0.000 0.311 35 G C -1.513 173.339 174.900 -0.080 0.000 1.298 35 G CA -0.488 44.180 45.100 -0.719 0.000 0.973 35 G HN 0.439 nan 8.290 nan 0.000 0.487 36 D N 1.376 121.830 120.400 0.090 0.000 2.400 36 D HA 0.437 5.077 4.640 -0.001 0.000 0.272 36 D C 1.222 177.728 176.300 0.342 0.000 1.220 36 D CA -0.103 54.066 54.000 0.281 0.000 0.897 36 D CB 1.142 42.109 40.800 0.278 0.000 1.134 36 D HN 0.365 nan 8.370 nan 0.000 0.507 37 A N 1.697 124.780 122.820 0.439 0.000 2.019 37 A HA -0.133 4.186 4.320 -0.001 0.000 0.219 37 A C 2.002 179.645 177.584 0.098 0.000 1.164 37 A CA 1.546 53.766 52.037 0.305 0.000 0.644 37 A CB -0.356 18.799 19.000 0.259 0.000 0.805 37 A HN 0.490 nan 8.150 nan 0.000 0.449 38 T N -1.235 113.316 114.554 -0.005 0.000 2.849 38 T HA -0.159 4.191 4.350 -0.001 0.000 0.270 38 T C 0.937 175.259 174.700 -0.629 0.000 1.066 38 T CA 1.804 63.681 62.100 -0.372 0.000 1.130 38 T CB -0.390 68.131 68.868 -0.580 0.000 0.864 38 T HN 0.698 nan 8.240 nan 0.000 0.481 39 Y N -0.479 119.902 120.300 0.135 0.000 2.531 39 Y HA 0.468 5.015 4.550 -0.004 0.000 0.249 39 Y C 1.692 177.705 175.900 0.187 0.000 1.168 39 Y CA -0.603 57.586 58.100 0.147 0.000 1.226 39 Y CB 0.099 38.658 38.460 0.166 0.000 1.177 39 Y HN 0.198 nan 8.280 nan 0.000 0.527 40 G N 1.227 110.152 108.800 0.207 0.000 2.160 40 G HA2 -0.343 3.616 3.960 -0.001 0.000 0.251 40 G HA3 -0.343 3.616 3.960 -0.001 0.000 0.251 40 G C 0.146 175.126 174.900 0.132 0.000 1.008 40 G CA 0.375 45.571 45.100 0.159 0.000 0.724 40 G HN 0.358 nan 8.290 nan 0.000 0.514 41 K N -0.304 120.164 120.400 0.113 0.000 2.206 41 K HA 0.748 5.068 4.320 -0.001 0.000 0.264 41 K C -0.430 176.031 176.600 -0.232 0.000 0.967 41 K CA -0.908 55.281 56.287 -0.164 0.000 0.844 41 K CB 0.643 33.141 32.500 -0.004 0.000 1.099 41 K HN 0.084 nan 8.250 nan 0.000 0.441 42 L N 2.446 123.451 121.223 -0.363 0.000 2.386 42 L HA 0.460 4.799 4.340 -0.001 0.000 0.271 42 L C -0.814 175.879 176.870 -0.296 0.000 0.993 42 L CA -0.436 54.213 54.840 -0.318 0.000 0.819 42 L CB 2.499 44.424 42.059 -0.224 0.000 1.294 42 L HN 0.614 nan 8.230 nan 0.000 0.414 43 T N 3.839 118.240 114.554 -0.254 0.000 2.949 43 T HA 0.769 5.118 4.350 -0.001 0.000 0.300 43 T C -0.731 173.840 174.700 -0.215 0.000 0.988 43 T CA -0.378 61.599 62.100 -0.205 0.000 0.993 43 T CB 0.818 69.581 68.868 -0.176 0.000 0.984 43 T HN 0.265 nan 8.240 nan 0.000 0.442 44 L N 2.283 123.372 121.223 -0.224 0.000 2.393 44 L HA 0.673 5.012 4.340 -0.001 0.000 0.260 44 L C -0.522 176.067 176.870 -0.468 0.000 1.002 44 L CA -1.018 53.591 54.840 -0.385 0.000 0.818 44 L CB 2.742 44.515 42.059 -0.477 0.000 1.369 44 L HN 0.361 nan 8.230 nan 0.000 0.412 45 K N 1.667 121.695 120.400 -0.620 0.000 2.463 45 K HA 0.612 4.931 4.320 -0.001 0.000 0.255 45 K C -1.837 174.341 176.600 -0.704 0.000 0.942 45 K CA -0.428 55.566 56.287 -0.487 0.000 0.814 45 K CB 1.250 33.597 32.500 -0.255 0.000 1.122 45 K HN 0.295 nan 8.250 nan 0.000 0.425 46 F N 4.487 124.315 119.950 -0.203 0.000 2.480 46 F HA 0.525 5.051 4.527 -0.002 0.000 0.329 46 F C 0.142 175.889 175.800 -0.088 0.000 1.091 46 F CA -0.788 57.082 58.000 -0.217 0.000 0.972 46 F CB 1.354 40.133 39.000 -0.369 0.000 1.150 46 F HN 0.219 nan 8.300 nan 0.000 0.467 47 I N 2.391 123.092 120.570 0.219 0.000 2.498 47 I HA 0.238 4.407 4.170 -0.001 0.000 0.290 47 I C -0.841 175.522 176.117 0.409 0.000 1.032 47 I CA -0.803 60.664 61.300 0.278 0.000 1.073 47 I CB 1.848 39.925 38.000 0.128 0.000 1.251 47 I HN 0.578 nan 8.210 nan 0.000 0.426 48 C N 5.136 124.749 119.300 0.521 0.000 2.566 48 C HA 0.226 4.685 4.460 -0.001 0.000 0.393 48 C C 1.741 176.869 174.990 0.231 0.000 1.309 48 C CA -0.050 59.190 59.018 0.370 0.000 1.801 48 C CB -0.496 27.422 27.740 0.297 0.000 2.493 48 C HN 0.953 nan 8.230 nan 0.000 0.575 49 T N 0.644 115.312 114.554 0.190 0.000 3.086 49 T HA 0.030 4.379 4.350 -0.001 0.000 0.250 49 T C 1.026 175.791 174.700 0.109 0.000 1.074 49 T CA 0.764 62.941 62.100 0.129 0.000 0.988 49 T CB -0.349 68.582 68.868 0.106 0.000 0.988 49 T HN 0.850 nan 8.240 nan 0.000 0.530 50 T N -2.361 112.267 114.554 0.123 0.000 3.085 50 T HA 0.635 4.984 4.350 -0.001 0.000 0.264 50 T C 1.310 176.060 174.700 0.083 0.000 1.019 50 T CA 0.135 62.296 62.100 0.102 0.000 0.910 50 T CB 0.322 69.264 68.868 0.124 0.000 1.059 50 T HN 0.797 nan 8.240 nan 0.000 0.542 51 G N 1.887 110.737 108.800 0.085 0.000 2.659 51 G HA2 -0.109 3.850 3.960 -0.001 0.000 0.214 51 G HA3 -0.109 3.850 3.960 -0.001 0.000 0.214 51 G C -0.868 174.065 174.900 0.055 0.000 1.191 51 G CA -0.454 44.683 45.100 0.062 0.000 1.141 51 G HN 0.616 nan 8.290 nan 0.000 0.581 52 K N 0.480 120.887 120.400 0.011 0.000 2.234 52 K HA 0.635 4.954 4.320 -0.001 0.000 0.282 52 K C 0.052 176.584 176.600 -0.113 0.000 1.039 52 K CA -0.635 55.633 56.287 -0.032 0.000 0.928 52 K CB 1.045 33.506 32.500 -0.065 0.000 1.039 52 K HN 0.610 nan 8.250 nan 0.000 0.470 53 L N 7.458 128.561 121.223 -0.200 0.000 2.410 53 L HA 0.229 4.568 4.340 -0.001 0.000 0.273 53 L C -1.800 174.815 176.870 -0.425 0.000 1.152 53 L CA -1.096 53.454 54.840 -0.485 0.000 0.855 53 L CB 0.933 42.465 42.059 -0.878 0.000 1.129 53 L HN 0.697 nan 8.230 nan 0.000 0.463 54 P HA 0.036 nan 4.420 nan 0.000 0.255 54 P C -0.486 176.486 177.300 -0.546 0.000 1.248 54 P CA 0.367 63.211 63.100 -0.428 0.000 0.807 54 P CB 0.171 31.606 31.700 -0.441 0.000 1.150 55 V N -4.905 114.605 119.914 -0.672 0.000 3.102 55 V HA 0.711 4.831 4.120 -0.001 0.000 0.312 55 V C -3.213 172.560 176.094 -0.534 0.000 1.135 55 V CA -3.371 58.510 62.300 -0.699 0.000 1.022 55 V CB 1.395 32.854 31.823 -0.606 0.000 1.056 55 V HN -0.346 nan 8.190 nan 0.000 0.436 56 P HA 0.222 nan 4.420 nan 0.000 0.271 56 P C -0.219 177.046 177.300 -0.058 0.000 1.216 56 P CA 0.218 63.242 63.100 -0.126 0.000 0.771 56 P CB 0.411 32.045 31.700 -0.109 0.000 0.864 57 W N 4.354 125.721 121.300 0.113 0.000 2.342 57 W HA -0.104 4.555 4.660 -0.002 0.000 0.297 57 W C -0.719 175.877 176.519 0.128 0.000 1.213 57 W CA 1.130 58.567 57.345 0.154 0.000 1.251 57 W CB -2.198 27.448 29.460 0.310 0.000 1.136 57 W HN 0.550 nan 8.180 nan 0.000 0.526 58 P HA -0.186 nan 4.420 nan 0.000 0.219 58 P C 1.580 179.068 177.300 0.314 0.000 1.146 58 P CA 2.546 65.853 63.100 0.344 0.000 0.808 58 P CB -0.471 31.401 31.700 0.287 0.000 0.779 59 T N -3.871 110.726 114.554 0.072 0.000 3.072 59 T HA 0.000 4.349 4.350 -0.001 0.000 0.266 59 T C 1.396 176.278 174.700 0.303 0.000 1.127 59 T CA 0.756 62.946 62.100 0.150 0.000 1.107 59 T CB -0.925 67.932 68.868 -0.018 0.000 0.910 59 T HN 0.086 nan 8.240 nan 0.000 0.513 60 L N 0.179 121.466 121.223 0.106 0.000 2.616 60 L HA 0.272 4.612 4.340 -0.001 0.000 0.229 60 L C 2.392 179.086 176.870 -0.293 0.000 1.110 60 L CA -0.154 54.545 54.840 -0.235 0.000 0.884 60 L CB -0.033 41.648 42.059 -0.630 0.000 1.115 60 L HN 0.106 nan 8.230 nan 0.000 0.481 61 V N 0.584 120.513 119.914 0.025 0.000 2.287 61 V HA -0.305 3.814 4.120 -0.001 0.000 0.248 61 V C 2.779 178.870 176.094 -0.005 0.000 1.053 61 V CA 2.746 65.039 62.300 -0.011 0.000 1.027 61 V CB -0.831 30.854 31.823 -0.231 0.000 0.646 61 V HN 0.671 nan 8.190 nan 0.000 0.447 62 T N -3.271 111.344 114.554 0.103 0.000 2.915 62 T HA -0.180 4.169 4.350 -0.001 0.000 0.269 62 T C 1.734 176.509 174.700 0.125 0.000 1.071 62 T CA 1.861 64.036 62.100 0.125 0.000 1.132 62 T CB -0.583 68.462 68.868 0.295 0.000 0.878 62 T HN 0.461 nan 8.240 nan 0.000 0.479 63 T N 1.347 115.925 114.554 0.040 0.000 2.812 63 T HA 0.206 4.555 4.350 -0.001 0.000 0.264 63 T C 0.489 175.220 174.700 0.052 0.000 1.042 63 T CA 0.438 62.538 62.100 -0.001 0.000 1.140 63 T CB -0.353 68.427 68.868 -0.147 0.000 0.870 63 T HN 0.266 nan 8.240 nan 0.000 0.445 69 M N -0.656 118.943 119.600 -0.002 0.000 2.557 69 M HA -0.114 4.365 4.480 -0.001 0.000 0.259 69 M C 2.226 178.282 176.300 -0.406 0.000 1.086 69 M CA 1.373 56.426 55.300 -0.412 0.000 1.096 69 M CB -0.322 31.568 32.600 -1.183 0.000 1.424 69 M HN 0.823 nan 8.290 nan 0.000 0.488 70 C N -1.042 118.159 119.300 -0.164 0.000 2.430 70 C HA -0.058 4.402 4.460 -0.001 0.000 0.288 70 C C 1.788 176.361 174.990 -0.694 0.000 1.448 70 C CA -0.101 58.701 59.018 -0.361 0.000 1.784 70 C CB -1.964 25.525 27.740 -0.418 0.000 1.776 70 C HN 0.379 nan 8.230 nan 0.000 0.547 71 F N 1.832 121.701 119.950 -0.135 0.000 2.693 71 F HA 0.487 5.013 4.527 -0.003 0.000 0.303 71 F C 1.730 177.491 175.800 -0.065 0.000 1.097 71 F CA -0.040 57.919 58.000 -0.069 0.000 1.330 71 F CB -0.668 38.347 39.000 0.026 0.000 1.067 71 F HN 0.208 nan 8.300 nan 0.000 0.565 72 A N 1.134 123.972 122.820 0.030 0.000 2.483 72 A HA 0.178 4.497 4.320 -0.001 0.000 0.238 72 A C 0.718 178.339 177.584 0.063 0.000 1.070 72 A CA -0.333 51.703 52.037 -0.002 0.000 0.770 72 A CB 0.105 19.099 19.000 -0.010 0.000 1.008 72 A HN 0.391 nan 8.150 nan 0.000 0.497 73 R N 1.772 122.262 120.500 -0.016 0.000 2.196 73 R HA 0.334 4.673 4.340 -0.001 0.000 0.340 73 R C -1.684 174.565 176.300 -0.085 0.000 1.043 73 R CA -0.157 55.943 56.100 0.001 0.000 0.883 73 R CB 0.129 30.421 30.300 -0.014 0.000 1.078 73 R HN 0.683 nan 8.270 nan 0.000 0.462 74 Y N 6.254 126.509 120.300 -0.075 0.000 2.350 74 Y HA 0.274 4.827 4.550 0.004 0.000 0.340 74 Y C -1.700 174.127 175.900 -0.123 0.000 1.006 74 Y CA -2.199 55.837 58.100 -0.106 0.000 1.166 74 Y CB 1.143 39.543 38.460 -0.099 0.000 1.168 74 Y HN 0.585 nan 8.280 nan 0.000 0.502 75 P HA -0.060 nan 4.420 nan 0.000 0.268 75 P C 0.442 177.699 177.300 -0.071 0.000 1.208 75 P CA 0.190 63.244 63.100 -0.076 0.000 0.777 75 P CB 0.857 32.492 31.700 -0.108 0.000 0.875 76 D N 0.873 121.280 120.400 0.011 0.000 2.158 76 D HA -0.265 4.374 4.640 -0.001 0.000 0.197 76 D C 1.519 177.837 176.300 0.031 0.000 0.995 76 D CA 1.324 55.340 54.000 0.027 0.000 0.846 76 D CB -0.216 40.617 40.800 0.054 0.000 0.941 76 D HN 0.567 nan 8.370 nan 0.000 0.456 77 H N -0.689 118.397 119.070 0.027 0.000 2.559 77 H HA 0.014 4.568 4.556 -0.003 0.000 0.273 77 H C 1.122 176.490 175.328 0.067 0.000 1.000 77 H CA 0.605 56.673 56.048 0.033 0.000 1.195 77 H CB -0.258 29.512 29.762 0.014 0.000 1.368 77 H HN 0.329 nan 8.280 nan 0.000 0.592 78 M N 0.415 119.813 119.600 -0.336 0.000 2.346 78 M HA 0.127 4.606 4.480 -0.001 0.000 0.280 78 M C 1.114 177.464 176.300 0.084 0.000 1.075 78 M CA -0.252 54.974 55.300 -0.123 0.000 0.989 78 M CB 0.674 33.106 32.600 -0.280 0.000 1.447 78 M HN -0.068 nan 8.290 nan 0.000 0.511 79 K N 0.883 121.282 120.400 -0.002 0.000 2.147 79 K HA -0.093 4.226 4.320 -0.001 0.000 0.205 79 K C 1.435 177.928 176.600 -0.179 0.000 1.049 79 K CA 1.128 57.371 56.287 -0.073 0.000 0.936 79 K CB -0.259 32.203 32.500 -0.063 0.000 0.722 79 K HN 0.544 nan 8.250 nan 0.000 0.446 80 Q N 0.118 119.802 119.800 -0.195 0.000 2.561 80 Q HA -0.103 4.236 4.340 -0.001 0.000 0.217 80 Q C 0.651 176.270 176.000 -0.636 0.000 0.980 80 Q CA 0.714 56.287 55.803 -0.382 0.000 0.927 80 Q CB -0.006 28.498 28.738 -0.390 0.000 0.980 80 Q HN 0.525 nan 8.270 nan 0.000 0.525 81 H N -0.837 118.112 119.070 -0.201 0.000 2.672 81 H HA 0.106 4.663 4.556 0.000 0.000 0.277 81 H C -0.246 174.867 175.328 -0.358 0.000 1.074 81 H CA -0.086 55.830 56.048 -0.220 0.000 1.173 81 H CB 0.651 30.239 29.762 -0.290 0.000 1.558 81 H HN 0.080 nan 8.280 nan 0.000 0.539 82 D N 1.068 121.136 120.400 -0.554 0.000 2.522 82 D HA -0.046 4.593 4.640 -0.001 0.000 0.218 82 D C 1.001 177.057 176.300 -0.406 0.000 1.149 82 D CA -0.521 52.938 54.000 -0.903 0.000 0.981 82 D CB -0.397 39.721 40.800 -1.137 0.000 1.041 82 D HN 0.106 nan 8.370 nan 0.000 0.518 83 F N 3.088 122.744 119.950 -0.490 0.000 2.171 83 F HA -0.149 4.377 4.527 -0.002 0.000 0.300 83 F C 1.148 176.692 175.800 -0.427 0.000 1.090 83 F CA 1.361 59.066 58.000 -0.491 0.000 1.293 83 F CB -0.153 38.461 39.000 -0.643 0.000 1.013 83 F HN 0.194 nan 8.300 nan 0.000 0.486 84 F N 1.099 120.908 119.950 -0.234 0.000 2.102 84 F HA -0.113 4.413 4.527 -0.002 0.000 0.298 84 F C 2.348 178.014 175.800 -0.223 0.000 1.105 84 F CA 1.698 59.532 58.000 -0.277 0.000 1.239 84 F CB -1.036 37.917 39.000 -0.077 0.000 0.991 84 F HN -0.150 nan 8.300 nan 0.000 0.474 85 K N 0.127 120.446 120.400 -0.135 0.000 2.217 85 K HA -0.076 4.244 4.320 -0.001 0.000 0.202 85 K C 2.201 178.757 176.600 -0.074 0.000 1.051 85 K CA 1.270 57.467 56.287 -0.150 0.000 0.952 85 K CB -0.316 32.031 32.500 -0.255 0.000 0.736 85 K HN 0.308 nan 8.250 nan 0.000 0.453 86 S N 0.735 116.307 115.700 -0.213 0.000 2.428 86 S HA -0.032 4.437 4.470 -0.001 0.000 0.230 86 S C 2.101 176.592 174.600 -0.181 0.000 1.014 86 S CA 0.750 58.837 58.200 -0.187 0.000 0.957 86 S CB -0.033 63.032 63.200 -0.226 0.000 0.784 86 S HN 0.243 nan 8.310 nan 0.000 0.499 87 A N 1.174 123.822 122.820 -0.287 0.000 2.206 87 A HA 0.369 4.688 4.320 -0.001 0.000 0.211 87 A C 1.032 178.621 177.584 0.009 0.000 1.158 87 A CA 0.257 52.191 52.037 -0.171 0.000 0.761 87 A CB -0.390 18.450 19.000 -0.268 0.000 0.801 87 A HN 0.489 nan 8.150 nan 0.000 0.473 88 M N -0.163 119.486 119.600 0.081 0.000 2.291 88 M HA 0.235 4.714 4.480 -0.001 0.000 0.324 88 M C -1.780 174.580 176.300 0.100 0.000 1.148 88 M CA -2.336 53.076 55.300 0.185 0.000 1.104 88 M CB 0.277 33.132 32.600 0.424 0.000 1.483 88 M HN -0.051 nan 8.290 nan 0.000 0.467 89 P HA 0.072 nan 4.420 nan 0.000 0.251 89 P C 0.366 177.764 177.300 0.164 0.000 1.223 89 P CA 0.760 63.974 63.100 0.190 0.000 0.796 89 P CB 0.322 32.029 31.700 0.013 0.000 1.068 90 E N 0.330 120.583 120.200 0.087 0.000 2.208 90 E HA 0.205 4.554 4.350 -0.001 0.000 0.193 90 E C 1.346 177.978 176.600 0.053 0.000 0.988 90 E CA 1.143 57.581 56.400 0.064 0.000 0.828 90 E CB -0.514 29.214 29.700 0.047 0.000 0.763 90 E HN 0.305 nan 8.360 nan 0.000 0.478 91 G N -0.604 108.227 108.800 0.052 0.000 2.466 91 G HA2 -0.047 3.913 3.960 -0.001 0.000 0.316 91 G HA3 -0.047 3.913 3.960 -0.001 0.000 0.316 91 G C -1.310 173.614 174.900 0.041 0.000 1.270 91 G CA -0.576 44.507 45.100 -0.029 0.000 0.982 91 G HN 0.234 nan 8.290 nan 0.000 0.506 92 Y N -2.905 117.455 120.300 0.100 0.000 2.588 92 Y HA 0.758 5.308 4.550 -0.001 0.000 0.343 92 Y C -0.166 175.831 175.900 0.162 0.000 1.065 92 Y CA -1.630 56.562 58.100 0.154 0.000 1.038 92 Y CB 1.095 39.703 38.460 0.247 0.000 1.297 92 Y HN 0.745 nan 8.280 nan 0.000 0.467 93 V N 2.647 122.792 119.914 0.384 0.000 2.432 93 V HA 0.334 4.453 4.120 -0.001 0.000 0.275 93 V C -0.404 175.929 176.094 0.399 0.000 1.043 93 V CA -0.448 62.033 62.300 0.302 0.000 0.925 93 V CB 1.102 33.044 31.823 0.198 0.000 0.985 93 V HN 0.832 nan 8.190 nan 0.000 0.466 94 Q N 3.922 123.939 119.800 0.361 0.000 2.357 94 Q HA 0.466 4.806 4.340 -0.001 0.000 0.266 94 Q C -0.763 175.365 176.000 0.213 0.000 1.021 94 Q CA -0.392 55.612 55.803 0.334 0.000 0.784 94 Q CB 1.352 30.339 28.738 0.415 0.000 1.243 94 Q HN 0.810 nan 8.270 nan 0.000 0.465 95 E N 3.068 123.371 120.200 0.171 0.000 2.227 95 E HA 0.571 4.920 4.350 -0.001 0.000 0.268 95 E C -0.976 175.691 176.600 0.110 0.000 0.907 95 E CA -0.812 55.661 56.400 0.120 0.000 0.786 95 E CB 1.937 31.695 29.700 0.098 0.000 1.191 95 E HN 0.446 nan 8.360 nan 0.000 0.411 96 R N 0.755 121.299 120.500 0.073 0.000 2.740 96 R HA 0.494 4.834 4.340 -0.001 0.000 0.273 96 R C -1.161 175.116 176.300 -0.038 0.000 0.998 96 R CA -0.789 55.335 56.100 0.039 0.000 0.900 96 R CB 2.464 32.783 30.300 0.032 0.000 1.223 96 R HN 0.411 nan 8.270 nan 0.000 0.466 97 T N 2.307 116.799 114.554 -0.104 0.000 2.829 97 T HA 0.537 4.886 4.350 -0.001 0.000 0.280 97 T C -0.146 174.275 174.700 -0.465 0.000 0.999 97 T CA -0.517 61.385 62.100 -0.331 0.000 0.983 97 T CB 1.111 69.668 68.868 -0.518 0.000 0.968 97 T HN 0.311 nan 8.240 nan 0.000 0.446 98 I N 3.357 123.584 120.570 -0.571 0.000 2.382 98 I HA 0.385 4.554 4.170 -0.001 0.000 0.285 98 I C -1.001 174.681 176.117 -0.726 0.000 1.007 98 I CA -0.710 60.161 61.300 -0.715 0.000 1.142 98 I CB 0.916 38.434 38.000 -0.804 0.000 1.289 98 I HN 0.517 nan 8.210 nan 0.000 0.453 99 F N 5.986 125.705 119.950 -0.386 0.000 2.371 99 F HA 0.393 4.918 4.527 -0.003 0.000 0.363 99 F C -0.000 175.570 175.800 -0.383 0.000 1.122 99 F CA -0.460 57.376 58.000 -0.272 0.000 1.129 99 F CB 0.463 39.373 39.000 -0.150 0.000 1.173 99 F HN 0.229 nan 8.300 nan 0.000 0.489 100 F N 3.057 122.989 119.950 -0.030 0.000 2.444 100 F HA 0.229 4.755 4.527 -0.002 0.000 0.360 100 F C 0.717 176.510 175.800 -0.011 0.000 1.106 100 F CA -0.744 57.240 58.000 -0.027 0.000 1.170 100 F CB 0.477 39.456 39.000 -0.036 0.000 1.113 100 F HN 0.271 nan 8.300 nan 0.000 0.521 101 K N 3.623 124.103 120.400 0.134 0.000 2.484 101 K HA -0.044 4.275 4.320 -0.001 0.000 0.280 101 K C 0.394 177.037 176.600 0.071 0.000 1.013 101 K CA 0.411 56.740 56.287 0.071 0.000 1.029 101 K CB 0.010 32.542 32.500 0.053 0.000 0.902 101 K HN 0.643 nan 8.250 nan 0.000 0.481 102 D N 1.543 121.960 120.400 0.028 0.000 2.983 102 D HA -0.236 4.403 4.640 -0.001 0.000 0.225 102 D C -0.343 175.957 176.300 0.001 0.000 1.174 102 D CA 1.520 55.526 54.000 0.011 0.000 0.831 102 D CB -0.485 40.327 40.800 0.019 0.000 1.104 102 D HN 0.718 nan 8.370 nan 0.000 0.421 103 D N -2.124 118.269 120.400 -0.012 0.000 3.057 103 D HA 0.524 5.163 4.640 -0.001 0.000 0.328 103 D C 0.566 176.704 176.300 -0.270 0.000 1.317 103 D CA 0.258 54.202 54.000 -0.093 0.000 0.973 103 D CB 0.521 41.319 40.800 -0.003 0.000 1.424 103 D HN -0.008 nan 8.370 nan 0.000 0.569 104 G N -0.750 107.570 108.800 -0.799 0.000 2.553 104 G HA2 0.480 4.440 3.960 -0.001 0.000 0.278 104 G HA3 0.480 4.440 3.960 -0.001 0.000 0.278 104 G C -0.418 174.000 174.900 -0.803 0.000 1.349 104 G CA -0.217 44.116 45.100 -1.279 0.000 1.037 104 G HN 0.672 nan 8.290 nan 0.000 0.508 105 N N -2.839 115.552 118.700 -0.515 0.000 2.262 105 N HA 0.477 5.217 4.740 -0.001 0.000 0.295 105 N C -1.778 173.928 175.510 0.326 0.000 1.161 105 N CA -0.842 52.173 53.050 -0.059 0.000 0.767 105 N CB 1.594 39.939 38.487 -0.236 0.000 1.499 105 N HN 0.323 nan 8.380 nan 0.000 0.476 106 Y N 0.120 120.543 120.300 0.206 0.000 2.361 106 Y HA 0.500 5.050 4.550 -0.001 0.000 0.332 106 Y C 0.015 175.872 175.900 -0.070 0.000 1.101 106 Y CA -1.018 57.164 58.100 0.137 0.000 1.137 106 Y CB 1.557 40.114 38.460 0.160 0.000 1.207 106 Y HN 0.429 nan 8.280 nan 0.000 0.463 107 K N 1.682 122.146 120.400 0.108 0.000 2.376 107 K HA 0.582 4.901 4.320 -0.001 0.000 0.257 107 K C -0.737 175.867 176.600 0.007 0.000 0.939 107 K CA -0.747 55.543 56.287 0.005 0.000 0.809 107 K CB 1.813 34.304 32.500 -0.016 0.000 1.121 107 K HN 0.731 nan 8.250 nan 0.000 0.425 108 T N -0.184 114.374 114.554 0.007 0.000 2.876 108 T HA 0.515 4.865 4.350 -0.001 0.000 0.289 108 T C -0.629 174.090 174.700 0.033 0.000 1.014 108 T CA -1.032 61.074 62.100 0.009 0.000 0.986 108 T CB 1.903 70.782 68.868 0.018 0.000 1.021 108 T HN 0.549 nan 8.240 nan 0.000 0.458 109 R N 1.202 121.722 120.500 0.034 0.000 2.532 109 R HA 0.716 5.055 4.340 -0.001 0.000 0.297 109 R C -1.465 174.876 176.300 0.068 0.000 0.984 109 R CA -0.638 55.498 56.100 0.059 0.000 0.884 109 R CB 1.551 31.878 30.300 0.046 0.000 1.182 109 R HN 0.994 nan 8.270 nan 0.000 0.442 110 A N 3.677 126.558 122.820 0.102 0.000 2.401 110 A HA 0.516 4.835 4.320 -0.001 0.000 0.310 110 A C -1.166 176.480 177.584 0.105 0.000 1.075 110 A CA -0.750 51.350 52.037 0.105 0.000 0.746 110 A CB 1.637 20.719 19.000 0.136 0.000 1.277 110 A HN 0.769 nan 8.150 nan 0.000 0.425 111 E N 0.946 121.184 120.200 0.064 0.000 2.176 111 E HA 0.488 4.837 4.350 -0.001 0.000 0.267 111 E C -1.367 175.207 176.600 -0.043 0.000 0.893 111 E CA -0.680 55.735 56.400 0.025 0.000 0.761 111 E CB 2.219 31.932 29.700 0.023 0.000 1.133 111 E HN 0.335 nan 8.360 nan 0.000 0.409 112 V N 4.445 124.247 119.914 -0.187 0.000 2.334 112 V HA 0.399 4.518 4.120 -0.001 0.000 0.281 112 V C -0.141 175.749 176.094 -0.341 0.000 1.016 112 V CA -0.480 61.632 62.300 -0.314 0.000 0.832 112 V CB 0.644 32.123 31.823 -0.573 0.000 0.999 112 V HN 0.685 nan 8.190 nan 0.000 0.439 113 K N 3.394 123.668 120.400 -0.211 0.000 2.607 113 K HA 0.581 4.901 4.320 -0.001 0.000 0.287 113 K C -1.565 174.949 176.600 -0.143 0.000 0.996 113 K CA -0.932 55.277 56.287 -0.131 0.000 0.876 113 K CB 1.372 33.849 32.500 -0.039 0.000 1.496 113 K HN 0.175 nan 8.250 nan 0.000 0.415 114 F N 1.590 121.523 119.950 -0.028 0.000 2.443 114 F HA 0.214 4.741 4.527 -0.001 0.000 0.353 114 F C 0.385 176.173 175.800 -0.019 0.000 1.101 114 F CA 0.175 58.158 58.000 -0.029 0.000 1.226 114 F CB 1.027 39.991 39.000 -0.059 0.000 1.140 114 F HN 0.322 nan 8.300 nan 0.000 0.557 115 E N 3.148 123.445 120.200 0.161 0.000 2.183 115 E HA 0.363 4.712 4.350 -0.001 0.000 0.250 115 E C 0.707 177.375 176.600 0.114 0.000 0.901 115 E CA 0.002 56.465 56.400 0.103 0.000 0.741 115 E CB 1.092 30.824 29.700 0.054 0.000 1.182 115 E HN 0.830 nan 8.360 nan 0.000 0.425 116 G N 4.527 113.384 108.800 0.095 0.000 2.583 116 G HA2 -0.349 3.610 3.960 -0.001 0.000 0.292 116 G HA3 -0.349 3.610 3.960 -0.001 0.000 0.292 116 G C 0.528 175.491 174.900 0.104 0.000 1.203 116 G CA 0.311 45.447 45.100 0.060 0.000 0.987 116 G HN 0.518 nan 8.290 nan 0.000 0.554 117 D N 1.221 121.671 120.400 0.084 0.000 2.355 117 D HA 0.158 4.797 4.640 -0.001 0.000 0.218 117 D C 1.110 177.558 176.300 0.247 0.000 1.004 117 D CA 1.299 55.365 54.000 0.110 0.000 0.880 117 D CB -0.036 40.789 40.800 0.043 0.000 0.911 117 D HN 0.336 nan 8.370 nan 0.000 0.528 118 T N 1.820 116.500 114.554 0.210 0.000 2.795 118 T HA 0.221 4.570 4.350 -0.001 0.000 0.282 118 T C 0.021 174.735 174.700 0.023 0.000 0.980 118 T CA -0.640 61.533 62.100 0.121 0.000 1.012 118 T CB 2.007 70.910 68.868 0.058 0.000 0.936 118 T HN -0.090 nan 8.240 nan 0.000 0.457 119 L N 5.488 126.623 121.223 -0.146 0.000 2.281 119 L HA 0.505 4.845 4.340 -0.001 0.000 0.285 119 L C -0.793 175.995 176.870 -0.136 0.000 1.074 119 L CA -0.208 54.375 54.840 -0.427 0.000 0.817 119 L CB 0.584 42.421 42.059 -0.370 0.000 1.168 119 L HN 0.389 nan 8.230 nan 0.000 0.434 120 V N 5.326 125.161 119.914 -0.132 0.000 2.483 120 V HA 0.393 4.513 4.120 -0.001 0.000 0.295 120 V C -0.051 176.030 176.094 -0.022 0.000 1.035 120 V CA -0.837 61.439 62.300 -0.039 0.000 0.896 120 V CB 1.873 33.683 31.823 -0.022 0.000 0.986 120 V HN 0.796 nan 8.190 nan 0.000 0.447 121 N N 3.831 122.554 118.700 0.040 0.000 2.626 121 N HA 0.340 5.079 4.740 -0.001 0.000 0.249 121 N C -0.632 174.936 175.510 0.095 0.000 1.021 121 N CA -0.443 52.652 53.050 0.076 0.000 0.886 121 N CB 0.835 39.409 38.487 0.146 0.000 1.149 121 N HN 0.581 nan 8.380 nan 0.000 0.517 122 R N 3.402 123.942 120.500 0.067 0.000 2.229 122 R HA 0.525 4.864 4.340 -0.001 0.000 0.332 122 R C -0.399 175.944 176.300 0.072 0.000 0.989 122 R CA -0.448 55.691 56.100 0.065 0.000 0.842 122 R CB 0.984 31.308 30.300 0.040 0.000 1.119 122 R HN 0.509 nan 8.270 nan 0.000 0.456 123 I N 1.677 122.295 120.570 0.079 0.000 2.646 123 I HA 0.319 4.488 4.170 -0.001 0.000 0.299 123 I C -0.316 175.810 176.117 0.014 0.000 1.036 123 I CA -0.802 60.536 61.300 0.063 0.000 1.074 123 I CB 2.468 40.525 38.000 0.095 0.000 1.258 123 I HN 0.393 nan 8.210 nan 0.000 0.430 124 E N 5.362 125.558 120.200 -0.008 0.000 2.210 124 E HA 0.636 4.985 4.350 -0.001 0.000 0.266 124 E C -1.334 175.219 176.600 -0.078 0.000 0.883 124 E CA -0.716 55.651 56.400 -0.055 0.000 0.761 124 E CB 3.129 32.807 29.700 -0.037 0.000 1.156 124 E HN 0.380 nan 8.360 nan 0.000 0.412 125 L N 2.441 123.572 121.223 -0.153 0.000 2.386 125 L HA 0.572 4.911 4.340 -0.001 0.000 0.271 125 L C -1.527 175.237 176.870 -0.178 0.000 0.993 125 L CA -0.864 53.867 54.840 -0.182 0.000 0.819 125 L CB 1.117 43.003 42.059 -0.288 0.000 1.294 125 L HN 0.255 nan 8.230 nan 0.000 0.414 126 K N 3.271 123.617 120.400 -0.090 0.000 2.426 126 K HA 0.721 5.040 4.320 -0.001 0.000 0.254 126 K C -0.558 176.094 176.600 0.087 0.000 0.936 126 K CA -0.531 55.742 56.287 -0.023 0.000 0.801 126 K CB 2.074 34.572 32.500 -0.002 0.000 1.139 126 K HN 0.739 nan 8.250 nan 0.000 0.424 127 G N 2.457 111.354 108.800 0.163 0.000 2.495 127 G HA2 0.802 4.761 3.960 -0.001 0.000 0.318 127 G HA3 0.802 4.761 3.960 -0.001 0.000 0.318 127 G C -0.611 174.538 174.900 0.416 0.000 1.257 127 G CA -0.721 44.667 45.100 0.479 0.000 0.962 127 G HN 0.580 nan 8.290 nan 0.000 0.483 128 I N -1.688 119.127 120.570 0.408 0.000 2.969 128 I HA 0.651 4.821 4.170 -0.001 0.000 0.307 128 I C -0.685 175.437 176.117 0.009 0.000 1.149 128 I CA -0.958 60.458 61.300 0.193 0.000 1.008 128 I CB 2.707 40.755 38.000 0.080 0.000 1.232 128 I HN 0.472 nan 8.210 nan 0.000 0.435 129 D N 1.673 122.077 120.400 0.007 0.000 2.981 129 D HA -0.185 4.454 4.640 -0.001 0.000 0.223 129 D C -0.662 175.495 176.300 -0.238 0.000 1.151 129 D CA 1.098 55.034 54.000 -0.106 0.000 0.827 129 D CB -1.247 39.468 40.800 -0.141 0.000 1.101 129 D HN 0.452 nan 8.370 nan 0.000 0.426 130 F N 0.809 120.769 119.950 0.016 0.000 2.389 130 F HA 0.261 4.787 4.527 -0.002 0.000 0.337 130 F C 1.620 177.412 175.800 -0.013 0.000 1.112 130 F CA -0.111 57.878 58.000 -0.017 0.000 1.192 130 F CB 0.745 39.718 39.000 -0.045 0.000 1.185 130 F HN -0.411 nan 8.300 nan 0.000 0.552 131 K N 2.397 122.871 120.400 0.125 0.000 2.258 131 K HA 0.091 4.410 4.320 -0.001 0.000 0.284 131 K C 0.765 177.410 176.600 0.076 0.000 1.051 131 K CA -0.509 55.820 56.287 0.069 0.000 0.923 131 K CB 1.029 33.548 32.500 0.033 0.000 1.046 131 K HN 0.534 nan 8.250 nan 0.000 0.474 132 E N 1.883 122.120 120.200 0.062 0.000 2.171 132 E HA -0.214 4.135 4.350 -0.001 0.000 0.197 132 E C 0.419 177.031 176.600 0.019 0.000 0.997 132 E CA 1.613 58.041 56.400 0.048 0.000 0.810 132 E CB -0.017 29.712 29.700 0.048 0.000 0.738 132 E HN 0.666 nan 8.360 nan 0.000 0.467 133 D N -1.082 119.329 120.400 0.018 0.000 2.501 133 D HA 0.191 4.831 4.640 -0.001 0.000 0.224 133 D C 0.830 177.133 176.300 0.006 0.000 1.202 133 D CA -0.046 53.960 54.000 0.009 0.000 0.829 133 D CB -0.064 40.743 40.800 0.012 0.000 1.023 133 D HN 0.022 nan 8.370 nan 0.000 0.499 134 G N 0.050 108.855 108.800 0.008 0.000 2.535 134 G HA2 0.051 4.011 3.960 -0.001 0.000 0.282 134 G HA3 0.051 4.011 3.960 -0.001 0.000 0.282 134 G C 0.875 175.763 174.900 -0.020 0.000 1.350 134 G CA -0.634 44.471 45.100 0.008 0.000 1.039 134 G HN -0.010 nan 8.290 nan 0.000 0.509 135 N N -0.821 117.867 118.700 -0.020 0.000 2.381 135 N HA -0.077 4.662 4.740 -0.001 0.000 0.182 135 N C 1.981 177.403 175.510 -0.147 0.000 1.025 135 N CA 0.686 53.706 53.050 -0.049 0.000 0.888 135 N CB 0.041 38.523 38.487 -0.008 0.000 0.965 135 N HN 0.363 nan 8.380 nan 0.000 0.438 136 I N 0.435 120.879 120.570 -0.211 0.000 2.364 136 I HA -0.039 4.130 4.170 -0.001 0.000 0.241 136 I C 2.097 177.926 176.117 -0.480 0.000 1.082 136 I CA 0.574 61.627 61.300 -0.412 0.000 1.401 136 I CB -0.161 37.499 38.000 -0.567 0.000 1.126 136 I HN -0.050 nan 8.210 nan 0.000 0.429 137 L N 0.163 121.188 121.223 -0.330 0.000 2.395 137 L HA 0.040 4.379 4.340 -0.001 0.000 0.218 137 L C 2.265 178.995 176.870 -0.234 0.000 1.130 137 L CA 0.832 55.471 54.840 -0.334 0.000 0.826 137 L CB -0.735 41.231 42.059 -0.155 0.000 0.941 137 L HN 0.366 nan 8.230 nan 0.000 0.451 138 G N -2.355 106.356 108.800 -0.148 0.000 2.744 138 G HA2 -0.147 3.813 3.960 -0.001 0.000 0.211 138 G HA3 -0.147 3.813 3.960 -0.001 0.000 0.211 138 G C 0.381 175.293 174.900 0.021 0.000 1.143 138 G CA -0.176 44.898 45.100 -0.043 0.000 0.788 138 G HN 0.535 nan 8.290 nan 0.000 0.534 139 H N -0.417 118.592 119.070 -0.103 0.000 2.680 139 H HA -0.106 4.449 4.556 -0.002 0.000 0.328 139 H C 0.726 176.027 175.328 -0.044 0.000 1.139 139 H CA 1.252 57.246 56.048 -0.089 0.000 1.124 139 H CB -0.986 28.722 29.762 -0.090 0.000 1.584 139 H HN 0.468 nan 8.280 nan 0.000 0.410 140 K N 0.669 121.078 120.400 0.015 0.000 2.373 140 K HA 0.265 4.584 4.320 -0.001 0.000 0.202 140 K C 0.774 177.398 176.600 0.041 0.000 1.025 140 K CA -0.013 56.292 56.287 0.030 0.000 1.115 140 K CB 1.111 33.619 32.500 0.014 0.000 0.858 140 K HN 0.170 nan 8.250 nan 0.000 0.525 141 L N 1.820 123.065 121.223 0.038 0.000 2.325 141 L HA 0.254 4.593 4.340 -0.001 0.000 0.279 141 L C 0.324 177.263 176.870 0.115 0.000 1.054 141 L CA -0.643 54.233 54.840 0.059 0.000 0.804 141 L CB 1.173 43.230 42.059 -0.003 0.000 1.200 141 L HN 0.051 nan 8.230 nan 0.000 0.436 142 E N 0.856 121.132 120.200 0.127 0.000 2.398 142 E HA -0.048 4.302 4.350 -0.001 0.000 0.263 142 E C -0.990 175.746 176.600 0.225 0.000 1.046 142 E CA -0.113 56.382 56.400 0.159 0.000 0.908 142 E CB 0.678 30.454 29.700 0.127 0.000 0.963 142 E HN 0.327 nan 8.360 nan 0.000 0.431 143 Y N 4.893 125.260 120.300 0.113 0.000 2.570 143 Y HA 0.060 4.610 4.550 0.001 0.000 0.336 143 Y C -0.704 175.286 175.900 0.149 0.000 1.284 143 Y CA -0.179 58.004 58.100 0.138 0.000 1.761 143 Y CB -0.836 37.687 38.460 0.104 0.000 1.724 143 Y HN 0.487 nan 8.280 nan 0.000 0.455 144 N N 1.218 119.948 118.700 0.049 0.000 3.179 144 N HA 0.355 5.094 4.740 -0.001 0.000 0.250 144 N C -2.368 173.251 175.510 0.182 0.000 1.507 144 N CA -1.055 52.034 53.050 0.065 0.000 0.883 144 N CB 1.212 39.755 38.487 0.094 0.000 1.435 144 N HN 0.145 nan 8.380 nan 0.000 0.532 145 Y N -0.666 119.663 120.300 0.049 0.000 2.480 145 Y HA 0.454 5.002 4.550 -0.003 0.000 0.329 145 Y C -1.389 174.558 175.900 0.079 0.000 1.127 145 Y CA -0.745 57.417 58.100 0.104 0.000 1.037 145 Y CB 1.732 40.248 38.460 0.093 0.000 1.320 145 Y HN 0.568 nan 8.280 nan 0.000 0.446 146 N N 1.840 120.504 118.700 -0.061 0.000 2.495 146 N HA 0.331 5.070 4.740 -0.001 0.000 0.280 146 N C -0.805 174.607 175.510 -0.163 0.000 1.168 146 N CA -0.359 52.604 53.050 -0.145 0.000 0.978 146 N CB 1.712 39.987 38.487 -0.353 0.000 1.191 146 N HN 0.499 nan 8.380 nan 0.000 0.497 147 S N 0.256 115.839 115.700 -0.195 0.000 2.580 147 S HA 0.243 4.712 4.470 -0.001 0.000 0.274 147 S C -0.625 173.765 174.600 -0.350 0.000 1.329 147 S CA -0.103 58.042 58.200 -0.091 0.000 1.036 147 S CB 0.107 63.288 63.200 -0.032 0.000 0.919 147 S HN 0.452 nan 8.310 nan 0.000 0.515 148 H N 0.527 119.633 119.070 0.060 0.000 2.974 148 H HA 0.360 4.921 4.556 0.008 0.000 0.366 148 H C -0.802 174.490 175.328 -0.060 0.000 1.155 148 H CA -0.645 55.392 56.048 -0.018 0.000 1.186 148 H CB 1.162 30.889 29.762 -0.058 0.000 1.799 148 H HN 0.565 nan 8.280 nan 0.000 0.541 149 N N 0.905 119.573 118.700 -0.053 0.000 2.456 149 N HA 0.477 5.216 4.740 -0.001 0.000 0.288 149 N C -1.206 173.966 175.510 -0.563 0.000 1.059 149 N CA -0.659 52.202 53.050 -0.314 0.000 0.946 149 N CB 2.072 40.163 38.487 -0.660 0.000 1.150 149 N HN 0.062 nan 8.380 nan 0.000 0.479 150 V N 3.036 122.586 119.914 -0.607 0.000 2.409 150 V HA 0.254 4.373 4.120 -0.001 0.000 0.291 150 V C -1.105 174.642 176.094 -0.578 0.000 1.020 150 V CA -0.623 61.318 62.300 -0.599 0.000 0.848 150 V CB 0.475 31.976 31.823 -0.536 0.000 0.990 150 V HN 0.578 nan 8.190 nan 0.000 0.430 151 Y N 5.129 125.434 120.300 0.009 0.000 2.404 151 Y HA 0.516 5.061 4.550 -0.008 0.000 0.344 151 Y C 0.454 176.348 175.900 -0.010 0.000 0.970 151 Y CA -0.581 57.535 58.100 0.026 0.000 1.180 151 Y CB 0.663 39.134 38.460 0.018 0.000 1.138 151 Y HN 0.430 nan 8.280 nan 0.000 0.510 152 I N 5.949 126.491 120.570 -0.047 0.000 2.342 152 I HA 0.335 4.504 4.170 -0.001 0.000 0.291 152 I C -0.110 175.977 176.117 -0.050 0.000 1.010 152 I CA -0.309 60.925 61.300 -0.109 0.000 1.308 152 I CB 0.566 38.366 38.000 -0.334 0.000 1.400 152 I HN 0.541 nan 8.210 nan 0.000 0.488 153 M N 4.964 124.567 119.600 0.005 0.000 2.591 153 M HA 0.743 5.222 4.480 -0.001 0.000 0.306 153 M C -0.473 175.816 176.300 -0.019 0.000 1.190 153 M CA -0.843 54.471 55.300 0.022 0.000 0.889 153 M CB 1.960 34.581 32.600 0.035 0.000 1.728 153 M HN 0.486 nan 8.290 nan 0.000 0.458 154 A N 0.666 123.482 122.820 -0.006 0.000 2.386 154 A HA 0.354 4.673 4.320 -0.001 0.000 0.248 154 A C -0.579 176.974 177.584 -0.052 0.000 1.082 154 A CA -0.108 51.897 52.037 -0.055 0.000 0.789 154 A CB 0.175 19.165 19.000 -0.016 0.000 1.025 154 A HN 0.836 nan 8.150 nan 0.000 0.490 155 D N 1.016 121.362 120.400 -0.088 0.000 2.412 155 D HA 0.265 4.904 4.640 -0.001 0.000 0.276 155 D C 0.795 177.064 176.300 -0.053 0.000 1.196 155 D CA -0.249 53.717 54.000 -0.057 0.000 0.905 155 D CB 0.528 41.289 40.800 -0.066 0.000 1.081 155 D HN 0.539 nan 8.370 nan 0.000 0.502 156 K N 0.619 121.002 120.400 -0.028 0.000 2.063 156 K HA -0.189 4.130 4.320 -0.001 0.000 0.208 156 K C 1.683 178.279 176.600 -0.007 0.000 1.048 156 K CA 1.521 57.799 56.287 -0.015 0.000 0.928 156 K CB 0.317 32.816 32.500 -0.002 0.000 0.713 156 K HN 0.348 nan 8.250 nan 0.000 0.442 157 Q N 0.296 120.094 119.800 -0.003 0.000 2.224 157 Q HA -0.091 4.249 4.340 -0.001 0.000 0.203 157 Q C 1.074 177.077 176.000 0.005 0.000 0.970 157 Q CA 1.153 56.959 55.803 0.004 0.000 0.865 157 Q CB 0.158 28.900 28.738 0.006 0.000 0.922 157 Q HN 0.151 nan 8.270 nan 0.000 0.445 158 K N 0.132 120.529 120.400 -0.004 0.000 2.358 158 K HA 0.092 4.411 4.320 -0.001 0.000 0.197 158 K C 0.006 176.607 176.600 0.000 0.000 1.025 158 K CA -0.013 56.274 56.287 0.001 0.000 1.104 158 K CB 0.367 32.864 32.500 -0.005 0.000 0.855 158 K HN 0.071 nan 8.250 nan 0.000 0.531 159 N N 0.735 119.432 118.700 -0.005 0.000 2.725 159 N HA -0.171 4.569 4.740 -0.001 0.000 0.249 159 N C -0.454 175.050 175.510 -0.010 0.000 1.103 159 N CA 1.069 54.128 53.050 0.015 0.000 0.707 159 N CB -0.922 37.598 38.487 0.054 0.000 1.043 159 N HN 0.492 nan 8.380 nan 0.000 0.553 160 G N -1.196 107.506 108.800 -0.163 0.000 2.871 160 G HA2 0.721 4.680 3.960 -0.001 0.000 0.282 160 G HA3 0.721 4.680 3.960 -0.001 0.000 0.282 160 G C -0.708 173.823 174.900 -0.614 0.000 1.212 160 G CA -0.276 44.520 45.100 -0.507 0.000 0.812 160 G HN 0.576 nan 8.290 nan 0.000 0.547 161 I N -2.438 117.722 120.570 -0.683 0.000 2.934 161 I HA 0.816 4.985 4.170 -0.001 0.000 0.306 161 I C -1.200 174.800 176.117 -0.195 0.000 1.110 161 I CA -1.256 59.785 61.300 -0.432 0.000 1.019 161 I CB 2.623 40.295 38.000 -0.548 0.000 1.227 161 I HN 0.399 nan 8.210 nan 0.000 0.434 162 K N 2.858 123.209 120.400 -0.082 0.000 2.385 162 K HA 0.863 5.182 4.320 -0.001 0.000 0.248 162 K C -1.531 175.102 176.600 0.054 0.000 0.955 162 K CA -1.019 55.273 56.287 0.008 0.000 0.816 162 K CB 3.042 35.562 32.500 0.034 0.000 1.250 162 K HN 0.449 nan 8.250 nan 0.000 0.434 163 V N 0.927 120.906 119.914 0.107 0.000 2.733 163 V HA 0.373 4.493 4.120 -0.001 0.000 0.306 163 V C -0.975 175.215 176.094 0.161 0.000 1.084 163 V CA -0.925 61.480 62.300 0.175 0.000 0.905 163 V CB 1.928 33.893 31.823 0.236 0.000 1.010 163 V HN 0.837 nan 8.190 nan 0.000 0.424 164 N N 3.067 121.876 118.700 0.182 0.000 2.240 164 N HA 0.859 5.598 4.740 -0.001 0.000 0.302 164 N C -1.702 173.985 175.510 0.295 0.000 1.106 164 N CA -0.274 52.778 53.050 0.003 0.000 0.778 164 N CB 3.060 41.497 38.487 -0.084 0.000 1.431 164 N HN 0.676 nan 8.380 nan 0.000 0.479 165 F N -0.943 118.920 119.950 -0.146 0.000 2.890 165 F HA 0.391 4.918 4.527 -0.001 0.000 0.326 165 F C -2.076 173.645 175.800 -0.132 0.000 1.143 165 F CA -1.118 56.832 58.000 -0.083 0.000 0.906 165 F CB 0.682 39.622 39.000 -0.100 0.000 1.303 165 F HN 0.126 nan 8.300 nan 0.000 0.447 166 K N 2.770 123.214 120.400 0.073 0.000 2.358 166 K HA 0.620 4.939 4.320 -0.001 0.000 0.260 166 K C -1.258 175.280 176.600 -0.104 0.000 0.956 166 K CA -0.859 55.398 56.287 -0.051 0.000 0.834 166 K CB 2.138 34.633 32.500 -0.007 0.000 1.102 166 K HN 0.451 nan 8.250 nan 0.000 0.431 167 I N 3.057 123.462 120.570 -0.275 0.000 2.440 167 I HA 0.287 4.457 4.170 -0.001 0.000 0.294 167 I C 0.247 176.157 176.117 -0.344 0.000 0.995 167 I CA -0.575 60.368 61.300 -0.594 0.000 1.306 167 I CB 1.226 38.841 38.000 -0.642 0.000 1.407 167 I HN 0.462 nan 8.210 nan 0.000 0.501 168 R N 5.221 125.629 120.500 -0.154 0.000 2.310 168 R HA 0.366 4.705 4.340 -0.001 0.000 0.324 168 R C -0.763 175.422 176.300 -0.192 0.000 0.955 168 R CA -0.698 55.348 56.100 -0.090 0.000 0.830 168 R CB 1.240 31.570 30.300 0.049 0.000 1.154 168 R HN 0.488 nan 8.270 nan 0.000 0.458 169 H N 2.308 121.381 119.070 0.005 0.000 2.594 169 H HA 0.172 4.729 4.556 0.001 0.000 0.304 169 H C -0.136 175.201 175.328 0.016 0.000 1.068 169 H CA -0.662 55.377 56.048 -0.016 0.000 1.308 169 H CB 0.873 30.665 29.762 0.049 0.000 1.409 169 H HN 0.343 nan 8.280 nan 0.000 0.460 170 N N 2.892 121.658 118.700 0.111 0.000 2.492 170 N HA 0.142 4.881 4.740 -0.001 0.000 0.260 170 N C 0.169 175.736 175.510 0.095 0.000 1.215 170 N CA 0.133 53.233 53.050 0.083 0.000 0.923 170 N CB 0.964 39.486 38.487 0.060 0.000 1.092 170 N HN 0.478 nan 8.380 nan 0.000 0.448 171 I N 0.344 120.959 120.570 0.076 0.000 2.603 171 I HA 0.169 4.338 4.170 -0.001 0.000 0.300 171 I C 0.649 176.798 176.117 0.054 0.000 1.017 171 I CA -0.753 60.587 61.300 0.067 0.000 1.098 171 I CB 1.830 39.866 38.000 0.060 0.000 1.279 171 I HN 0.524 nan 8.210 nan 0.000 0.437 172 E N 2.248 122.480 120.200 0.052 0.000 2.651 172 E HA -0.044 4.306 4.350 -0.001 0.000 0.236 172 E C -0.452 176.170 176.600 0.036 0.000 1.422 172 E CA 0.106 56.533 56.400 0.045 0.000 1.534 172 E CB -0.472 29.256 29.700 0.046 0.000 1.381 172 E HN 0.633 nan 8.360 nan 0.000 0.435 173 D N -1.287 119.133 120.400 0.034 0.000 2.497 173 D HA 0.098 4.737 4.640 -0.001 0.000 0.256 173 D C 1.213 177.529 176.300 0.027 0.000 1.273 173 D CA 0.152 54.168 54.000 0.028 0.000 0.812 173 D CB 0.087 40.903 40.800 0.025 0.000 1.190 173 D HN 0.245 nan 8.370 nan 0.000 0.524 174 G N -0.033 108.785 108.800 0.030 0.000 2.218 174 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.216 174 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.216 174 G C 0.360 175.277 174.900 0.028 0.000 0.994 174 G CA 0.221 45.337 45.100 0.027 0.000 0.637 174 G HN 0.547 nan 8.290 nan 0.000 0.505 175 S N -0.547 115.172 115.700 0.032 0.000 2.655 175 S HA 0.759 5.229 4.470 -0.001 0.000 0.265 175 S C 0.575 175.202 174.600 0.045 0.000 1.240 175 S CA 0.306 58.527 58.200 0.034 0.000 0.986 175 S CB 1.282 64.503 63.200 0.035 0.000 0.985 175 S HN 1.621 nan 8.310 nan 0.000 0.562 176 V N 0.822 120.766 119.914 0.050 0.000 2.960 176 V HA 0.740 4.860 4.120 -0.001 0.000 0.315 176 V C -0.963 175.186 176.094 0.091 0.000 1.087 176 V CA -1.034 61.308 62.300 0.070 0.000 0.982 176 V CB 1.601 33.456 31.823 0.054 0.000 1.039 176 V HN 0.757 nan 8.190 nan 0.000 0.437 177 Q N 2.008 121.893 119.800 0.143 0.000 2.368 177 Q HA 0.578 4.917 4.340 -0.001 0.000 0.256 177 Q C -1.154 174.970 176.000 0.207 0.000 0.980 177 Q CA -0.198 55.721 55.803 0.193 0.000 0.887 177 Q CB 1.068 29.948 28.738 0.236 0.000 1.221 177 Q HN 0.868 nan 8.270 nan 0.000 0.458 178 L N 2.788 124.091 121.223 0.133 0.000 2.349 178 L HA 0.666 5.005 4.340 -0.001 0.000 0.275 178 L C -0.275 176.620 176.870 0.042 0.000 1.115 178 L CA -0.650 54.226 54.840 0.061 0.000 0.820 178 L CB 1.136 43.214 42.059 0.032 0.000 1.135 178 L HN 0.804 nan 8.230 nan 0.000 0.445 179 A N 2.807 125.579 122.820 -0.080 0.000 2.363 179 A HA 0.414 4.734 4.320 -0.001 0.000 0.296 179 A C -1.062 176.413 177.584 -0.180 0.000 1.237 179 A CA -0.596 51.237 52.037 -0.340 0.000 0.773 179 A CB 0.612 19.373 19.000 -0.397 0.000 1.153 179 A HN 0.705 nan 8.150 nan 0.000 0.473 180 D N 1.503 121.811 120.400 -0.153 0.000 2.313 180 D HA 0.458 5.097 4.640 -0.001 0.000 0.239 180 D C -0.600 175.664 176.300 -0.060 0.000 1.142 180 D CA 0.496 54.480 54.000 -0.026 0.000 0.847 180 D CB 0.407 41.314 40.800 0.178 0.000 1.082 180 D HN 0.598 nan 8.370 nan 0.000 0.480 181 H N 1.970 120.734 119.070 -0.511 0.000 2.488 181 H HA 0.350 4.907 4.556 0.001 0.000 0.322 181 H C -0.862 174.119 175.328 -0.579 0.000 1.078 181 H CA -0.247 55.433 56.048 -0.614 0.000 1.260 181 H CB 0.434 29.317 29.762 -1.463 0.000 1.425 181 H HN 0.380 nan 8.280 nan 0.000 0.471 182 Y N 1.516 121.759 120.300 -0.095 0.000 2.331 182 Y HA 0.298 4.849 4.550 0.001 0.000 0.334 182 Y C 0.058 175.968 175.900 0.018 0.000 0.960 182 Y CA -0.690 57.414 58.100 0.007 0.000 1.130 182 Y CB 1.581 40.095 38.460 0.090 0.000 1.164 182 Y HN 0.557 nan 8.280 nan 0.000 0.458 183 Q N 2.723 122.609 119.800 0.143 0.000 2.394 183 Q HA 0.606 4.945 4.340 -0.001 0.000 0.273 183 Q C -1.679 174.403 176.000 0.137 0.000 1.089 183 Q CA -0.989 54.908 55.803 0.157 0.000 0.812 183 Q CB 2.408 31.279 28.738 0.221 0.000 1.353 183 Q HN 0.779 nan 8.270 nan 0.000 0.438 184 Q N 1.754 121.628 119.800 0.124 0.000 2.331 184 Q HA 0.487 4.826 4.340 -0.001 0.000 0.272 184 Q C -1.854 174.204 176.000 0.096 0.000 1.062 184 Q CA -0.583 55.269 55.803 0.082 0.000 0.806 184 Q CB 1.912 30.695 28.738 0.074 0.000 1.312 184 Q HN 0.639 nan 8.270 nan 0.000 0.431 185 N N 0.731 119.450 118.700 0.030 0.000 2.258 185 N HA 0.672 5.411 4.740 -0.001 0.000 0.299 185 N C -1.701 173.829 175.510 0.034 0.000 1.047 185 N CA -0.475 52.621 53.050 0.077 0.000 0.814 185 N CB 2.285 40.790 38.487 0.031 0.000 1.413 185 N HN 0.595 nan 8.380 nan 0.000 0.478 186 T N -1.878 112.815 114.554 0.232 0.000 2.923 186 T HA 0.615 4.964 4.350 -0.001 0.000 0.311 186 T C -3.146 171.783 174.700 0.382 0.000 1.183 186 T CA -2.031 60.212 62.100 0.238 0.000 1.020 186 T CB 2.127 71.079 68.868 0.140 0.000 1.165 186 T HN 0.075 nan 8.240 nan 0.000 0.482 187 P HA 0.377 nan 4.420 nan 0.000 0.271 187 P C 0.504 177.918 177.300 0.190 0.000 1.218 187 P CA -0.507 62.767 63.100 0.291 0.000 0.780 187 P CB 0.786 32.613 31.700 0.211 0.000 0.901 188 I N 0.258 120.919 120.570 0.152 0.000 2.731 188 I HA 0.065 4.234 4.170 -0.001 0.000 0.260 188 I C 1.615 177.779 176.117 0.077 0.000 1.138 188 I CA 0.765 62.127 61.300 0.104 0.000 1.461 188 I CB -0.464 37.585 38.000 0.081 0.000 1.128 188 I HN 0.417 nan 8.210 nan 0.000 0.438 189 G N -0.149 108.692 108.800 0.069 0.000 2.563 189 G HA2 0.002 3.961 3.960 -0.001 0.000 0.283 189 G HA3 0.002 3.961 3.960 -0.001 0.000 0.283 189 G C -0.182 174.748 174.900 0.051 0.000 1.309 189 G CA -0.013 45.117 45.100 0.050 0.000 1.022 189 G HN 0.168 nan 8.290 nan 0.000 0.501 190 D N -1.746 118.676 120.400 0.037 0.000 2.398 190 D HA 0.208 4.847 4.640 -0.001 0.000 0.210 190 D C 1.414 177.732 176.300 0.029 0.000 1.094 190 D CA 0.326 54.347 54.000 0.036 0.000 0.839 190 D CB -0.100 40.718 40.800 0.029 0.000 0.963 190 D HN 0.487 nan 8.370 nan 0.000 0.506 191 G N 0.345 109.160 108.800 0.024 0.000 2.621 191 G HA2 0.399 4.359 3.960 -0.001 0.000 0.271 191 G HA3 0.399 4.359 3.960 -0.001 0.000 0.271 191 G C -2.172 172.735 174.900 0.013 0.000 1.236 191 G CA -0.909 44.199 45.100 0.014 0.000 0.958 191 G HN 0.095 nan 8.290 nan 0.000 0.512 192 P HA 0.339 nan 4.420 nan 0.000 0.271 192 P C -0.214 177.079 177.300 -0.012 0.000 1.216 192 P CA -0.239 62.860 63.100 -0.001 0.000 0.776 192 P CB 1.257 32.949 31.700 -0.013 0.000 0.881 193 V N 0.252 120.168 119.914 0.004 0.000 3.102 193 V HA 0.543 4.663 4.120 -0.001 0.000 0.312 193 V C -0.711 175.391 176.094 0.013 0.000 1.135 193 V CA -1.239 61.055 62.300 -0.011 0.000 1.022 193 V CB 1.816 33.677 31.823 0.062 0.000 1.056 193 V HN 0.207 nan 8.190 nan 0.000 0.436 194 L N 2.605 123.823 121.223 -0.008 0.000 2.265 194 L HA 0.502 4.841 4.340 -0.001 0.000 0.288 194 L C -0.518 176.392 176.870 0.068 0.000 1.058 194 L CA -0.277 54.552 54.840 -0.019 0.000 0.809 194 L CB 1.079 43.068 42.059 -0.118 0.000 1.179 194 L HN 0.476 nan 8.230 nan 0.000 0.429 195 L N 6.297 127.537 121.223 0.029 0.000 2.265 195 L HA 0.474 4.813 4.340 -0.001 0.000 0.289 195 L C -1.886 175.003 176.870 0.033 0.000 1.033 195 L CA -1.651 53.202 54.840 0.022 0.000 0.814 195 L CB 1.392 43.454 42.059 0.007 0.000 1.203 195 L HN 0.406 nan 8.230 nan 0.000 0.423 196 P HA 0.245 nan 4.420 nan 0.000 0.280 196 P C -1.119 176.357 177.300 0.292 0.000 1.272 196 P CA -0.669 62.587 63.100 0.261 0.000 0.819 196 P CB 1.320 33.245 31.700 0.375 0.000 1.122 197 D N 0.413 121.081 120.400 0.447 0.000 2.344 197 D HA 0.130 4.769 4.640 -0.001 0.000 0.244 197 D C 0.218 176.659 176.300 0.235 0.000 1.134 197 D CA 0.055 54.188 54.000 0.221 0.000 0.930 197 D CB 0.076 40.950 40.800 0.122 0.000 1.175 197 D HN 0.222 nan 8.370 nan 0.000 0.437 198 N N 1.892 120.690 118.700 0.164 0.000 2.357 198 N HA 0.024 4.763 4.740 -0.001 0.000 0.257 198 N C 0.120 175.760 175.510 0.218 0.000 1.250 198 N CA 0.597 53.745 53.050 0.164 0.000 0.862 198 N CB 0.156 38.715 38.487 0.119 0.000 1.066 198 N HN 0.468 nan 8.380 nan 0.000 0.468 199 H N -0.730 118.403 119.070 0.105 0.000 2.918 199 H HA 0.392 4.946 4.556 -0.003 0.000 0.303 199 H C -1.284 174.127 175.328 0.138 0.000 1.380 199 H CA -0.868 55.212 56.048 0.054 0.000 1.134 199 H CB 0.617 30.330 29.762 -0.083 0.000 1.842 199 H HN 0.506 nan 8.280 nan 0.000 0.533 200 Y N -0.227 120.057 120.300 -0.026 0.000 2.605 200 Y HA 0.708 5.256 4.550 -0.004 0.000 0.343 200 Y C -1.438 174.366 175.900 -0.160 0.000 1.036 200 Y CA -1.494 56.465 58.100 -0.234 0.000 1.065 200 Y CB 1.468 39.687 38.460 -0.401 0.000 1.288 200 Y HN 0.495 nan 8.280 nan 0.000 0.481 201 L N 2.286 123.519 121.223 0.016 0.000 2.317 201 L HA 0.568 4.907 4.340 -0.001 0.000 0.281 201 L C -0.417 176.509 176.870 0.094 0.000 1.024 201 L CA -0.909 53.916 54.840 -0.025 0.000 0.810 201 L CB 1.906 43.945 42.059 -0.034 0.000 1.240 201 L HN 0.692 nan 8.230 nan 0.000 0.427 202 S N 1.653 117.370 115.700 0.028 0.000 2.429 202 S HA 0.522 4.991 4.470 -0.001 0.000 0.302 202 S C -0.982 173.607 174.600 -0.020 0.000 1.115 202 S CA -0.359 57.891 58.200 0.083 0.000 1.095 202 S CB 0.463 63.727 63.200 0.107 0.000 0.987 202 S HN 0.246 nan 8.310 nan 0.000 0.474 203 Y N 2.125 122.423 120.300 -0.003 0.000 2.352 203 Y HA 0.473 5.019 4.550 -0.005 0.000 0.339 203 Y C 0.216 176.165 175.900 0.081 0.000 0.992 203 Y CA -0.610 57.507 58.100 0.029 0.000 1.100 203 Y CB 1.463 39.921 38.460 -0.003 0.000 1.192 203 Y HN 0.498 nan 8.280 nan 0.000 0.458 204 Q N 1.576 121.520 119.800 0.239 0.000 2.356 204 Q HA 0.661 5.000 4.340 -0.001 0.000 0.270 204 Q C -1.305 174.841 176.000 0.243 0.000 1.058 204 Q CA -0.717 55.227 55.803 0.234 0.000 0.802 204 Q CB 2.349 31.209 28.738 0.203 0.000 1.303 204 Q HN 0.534 nan 8.270 nan 0.000 0.444 205 S N 0.792 116.625 115.700 0.222 0.000 2.538 205 S HA 0.906 5.375 4.470 -0.001 0.000 0.288 205 S C -1.395 173.279 174.600 0.122 0.000 1.108 205 S CA -0.829 57.446 58.200 0.124 0.000 0.971 205 S CB 1.748 64.929 63.200 -0.032 0.000 1.041 205 S HN 0.628 nan 8.310 nan 0.000 0.483 206 A N 3.149 126.012 122.820 0.071 0.000 2.356 206 A HA 0.809 5.128 4.320 -0.001 0.000 0.310 206 A C -1.012 176.575 177.584 0.004 0.000 1.075 206 A CA -0.650 51.425 52.037 0.064 0.000 0.746 206 A CB 0.664 19.718 19.000 0.089 0.000 1.221 206 A HN 0.773 nan 8.150 nan 0.000 0.443 207 L N 2.250 123.445 121.223 -0.047 0.000 2.325 207 L HA 0.778 5.117 4.340 -0.001 0.000 0.278 207 L C 0.447 177.316 176.870 -0.002 0.000 1.023 207 L CA -0.425 54.324 54.840 -0.153 0.000 0.811 207 L CB 1.918 43.623 42.059 -0.590 0.000 1.249 207 L HN 0.947 nan 8.230 nan 0.000 0.431 208 S N 1.300 117.081 115.700 0.135 0.000 2.688 208 S HA 0.680 5.149 4.470 -0.001 0.000 0.275 208 S C -1.370 173.351 174.600 0.202 0.000 1.175 208 S CA -1.143 57.192 58.200 0.225 0.000 0.818 208 S CB 2.544 65.812 63.200 0.113 0.000 1.157 208 S HN 0.369 nan 8.310 nan 0.000 0.482 209 K N 0.813 121.288 120.400 0.124 0.000 2.328 209 K HA 0.516 4.836 4.320 -0.001 0.000 0.246 209 K C -1.673 175.059 176.600 0.221 0.000 0.955 209 K CA -0.529 55.828 56.287 0.117 0.000 0.817 209 K CB 1.765 34.254 32.500 -0.018 0.000 1.208 209 K HN 0.800 nan 8.250 nan 0.000 0.432 210 D N 3.138 123.787 120.400 0.416 0.000 2.313 210 D HA 0.159 4.799 4.640 -0.001 0.000 0.239 210 D C -1.497 174.818 176.300 0.025 0.000 1.142 210 D CA -2.119 51.917 54.000 0.061 0.000 0.847 210 D CB 1.292 42.001 40.800 -0.151 0.000 1.082 210 D HN 0.077 nan 8.370 nan 0.000 0.480 211 P HA -0.077 nan 4.420 nan 0.000 0.225 211 P C 0.421 177.709 177.300 -0.020 0.000 1.148 211 P CA 0.547 63.654 63.100 0.011 0.000 0.779 211 P CB 0.480 32.184 31.700 0.007 0.000 0.780 212 N N -0.082 118.586 118.700 -0.054 0.000 2.270 212 N HA 0.010 4.749 4.740 -0.001 0.000 0.198 212 N C 0.177 175.623 175.510 -0.106 0.000 1.117 212 N CA 0.312 53.321 53.050 -0.068 0.000 0.845 212 N CB 0.220 38.670 38.487 -0.062 0.000 0.980 212 N HN 0.216 nan 8.380 nan 0.000 0.486 213 E N 0.974 121.071 120.200 -0.171 0.000 2.133 213 E HA 0.208 4.557 4.350 -0.001 0.000 0.274 213 E C 0.439 176.952 176.600 -0.146 0.000 0.930 213 E CA -0.355 55.882 56.400 -0.272 0.000 0.770 213 E CB 0.795 30.035 29.700 -0.767 0.000 1.104 213 E HN -0.269 nan 8.360 nan 0.000 0.403 214 K N 3.111 123.466 120.400 -0.075 0.000 2.356 214 K HA 0.173 4.492 4.320 -0.001 0.000 0.195 214 K C 0.211 176.835 176.600 0.040 0.000 1.037 214 K CA 0.199 56.483 56.287 -0.004 0.000 1.014 214 K CB 0.166 32.662 32.500 -0.007 0.000 0.815 214 K HN 0.425 nan 8.250 nan 0.000 0.507 215 R N 1.544 122.065 120.500 0.035 0.000 2.679 215 R HA 0.042 4.381 4.340 -0.001 0.000 0.269 215 R C 0.003 176.449 176.300 0.242 0.000 1.076 215 R CA -0.404 55.758 56.100 0.103 0.000 1.160 215 R CB 0.286 30.636 30.300 0.082 0.000 1.054 215 R HN -0.069 nan 8.270 nan 0.000 0.507 216 D N 1.906 122.461 120.400 0.259 0.000 2.417 216 D HA 0.015 4.655 4.640 -0.001 0.000 0.250 216 D C -0.556 176.044 176.300 0.500 0.000 1.166 216 D CA 0.645 54.867 54.000 0.369 0.000 0.881 216 D CB 0.411 41.418 40.800 0.345 0.000 1.164 216 D HN 0.540 nan 8.370 nan 0.000 0.467 217 H N 1.521 120.641 119.070 0.082 0.000 2.967 217 H HA 0.461 5.017 4.556 -0.001 0.000 0.318 217 H C -1.726 173.026 175.328 -0.959 0.000 1.375 217 H CA -1.094 54.722 56.048 -0.387 0.000 1.132 217 H CB 0.716 30.378 29.762 -0.167 0.000 1.848 217 H HN 0.440 nan 8.280 nan 0.000 0.524 218 M N 2.284 121.283 119.600 -1.002 0.000 2.386 218 M HA 0.489 4.969 4.480 -0.001 0.000 0.293 218 M C -1.980 174.244 176.300 -0.126 0.000 1.120 218 M CA -0.831 54.076 55.300 -0.656 0.000 0.909 218 M CB 2.218 34.396 32.600 -0.703 0.000 1.661 218 M HN 0.382 nan 8.290 nan 0.000 0.452 219 V N 5.069 124.975 119.914 -0.013 0.000 2.427 219 V HA 0.576 4.695 4.120 -0.001 0.000 0.286 219 V C -0.970 175.143 176.094 0.032 0.000 1.034 219 V CA -0.706 61.602 62.300 0.014 0.000 0.893 219 V CB 1.529 33.372 31.823 0.033 0.000 0.982 219 V HN 0.760 nan 8.190 nan 0.000 0.452 220 L N 6.564 127.809 121.223 0.036 0.000 2.381 220 L HA 0.735 5.075 4.340 -0.001 0.000 0.274 220 L C -1.171 175.686 176.870 -0.021 0.000 0.988 220 L CA -0.422 54.450 54.840 0.053 0.000 0.824 220 L CB 1.660 43.847 42.059 0.213 0.000 1.263 220 L HN 0.605 nan 8.230 nan 0.000 0.410 221 L N 4.504 125.700 121.223 -0.045 0.000 2.333 221 L HA 0.659 4.999 4.340 -0.001 0.000 0.280 221 L C -0.966 175.813 176.870 -0.151 0.000 1.004 221 L CA 0.217 54.982 54.840 -0.126 0.000 0.820 221 L CB 1.519 43.534 42.059 -0.073 0.000 1.247 221 L HN 0.731 nan 8.230 nan 0.000 0.416 222 E N 4.341 124.366 120.200 -0.291 0.000 2.293 222 E HA 0.464 4.813 4.350 -0.001 0.000 0.270 222 E C -1.745 174.582 176.600 -0.455 0.000 0.879 222 E CA -0.522 55.763 56.400 -0.192 0.000 0.756 222 E CB 2.290 31.968 29.700 -0.036 0.000 1.208 222 E HN 0.428 nan 8.360 nan 0.000 0.428 223 F N 1.018 120.959 119.950 -0.014 0.000 2.529 223 F HA 0.430 4.958 4.527 0.002 0.000 0.320 223 F C -0.418 175.282 175.800 -0.166 0.000 1.118 223 F CA -0.789 57.178 58.000 -0.054 0.000 0.915 223 F CB 1.805 40.794 39.000 -0.019 0.000 1.161 223 F HN 0.076 nan 8.300 nan 0.000 0.445 224 V N 2.124 121.994 119.914 -0.073 0.000 2.623 224 V HA 0.647 4.766 4.120 -0.001 0.000 0.304 224 V C -0.697 175.272 176.094 -0.209 0.000 1.054 224 V CA -0.634 61.448 62.300 -0.362 0.000 0.882 224 V CB 2.100 33.514 31.823 -0.681 0.000 1.002 224 V HN 0.796 nan 8.190 nan 0.000 0.424 225 T N 3.359 117.780 114.554 -0.222 0.000 2.881 225 T HA 0.721 5.070 4.350 -0.001 0.000 0.290 225 T C -0.004 174.520 174.700 -0.294 0.000 1.000 225 T CA -0.315 61.667 62.100 -0.197 0.000 0.978 225 T CB 1.848 70.650 68.868 -0.110 0.000 0.997 225 T HN 0.984 nan 8.240 nan 0.000 0.443 226 A N 2.186 124.727 122.820 -0.465 0.000 2.371 226 A HA 0.910 5.229 4.320 -0.001 0.000 0.257 226 A C 0.329 177.639 177.584 -0.457 0.000 1.089 226 A CA -0.179 51.515 52.037 -0.572 0.000 0.794 226 A CB 0.188 18.478 19.000 -1.184 0.000 1.029 226 A HN 1.245 nan 8.150 nan 0.000 0.488 227 A N -0.188 122.288 122.820 -0.572 0.000 2.534 227 A HA 0.811 5.130 4.320 -0.001 0.000 0.300 227 A C 0.623 177.789 177.584 -0.696 0.000 1.223 227 A CA -0.023 51.668 52.037 -0.577 0.000 0.666 227 A CB -0.038 18.576 19.000 -0.645 0.000 1.316 227 A HN 2.637 nan 8.150 nan 0.000 0.468 228 G N -1.346 107.185 108.800 -0.449 0.000 2.144 228 G HA2 -0.073 3.886 3.960 -0.001 0.000 0.218 228 G HA3 -0.073 3.886 3.960 -0.001 0.000 0.218 228 G C -0.220 174.668 174.900 -0.019 0.000 0.988 228 G CA 0.262 45.258 45.100 -0.175 0.000 0.659 228 G HN 1.211 nan 8.290 nan 0.000 0.522 229 I N 2.307 122.852 120.570 -0.041 0.000 2.497 229 I HA 0.286 4.456 4.170 -0.001 0.000 0.284 229 I C 1.155 177.335 176.117 0.104 0.000 1.060 229 I CA -0.481 60.818 61.300 -0.001 0.000 1.071 229 I CB 1.497 39.421 38.000 -0.127 0.000 1.216 229 I HN 0.268 nan 8.210 nan 0.000 0.442 230 T N 0.000 114.584 114.554 0.050 0.000 3.816 230 T HA 0.000 4.349 4.350 -0.001 0.000 0.228 230 T CA 0.000 62.096 62.100 -0.006 0.000 1.349 230 T CB 0.000 68.856 68.868 -0.020 0.000 0.612 230 T HN 0.000 nan 8.240 nan 0.000 0.658