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 3dqd_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 0.000 176.281 176.300 -0.032 0.000 2.045 -2 D CA 0.000 53.980 54.000 -0.033 0.000 0.868 -2 D CB 0.000 40.773 40.800 -0.045 0.000 0.688 -1 P HA -0.137 nan 4.420 nan 0.000 0.219 -1 P C 1.614 178.895 177.300 -0.031 0.000 1.146 -1 P CA 0.746 63.830 63.100 -0.027 0.000 0.808 -1 P CB 0.198 31.885 31.700 -0.023 0.000 0.779 0 M N 0.311 119.890 119.600 -0.036 0.000 2.059 0 M HA -0.124 4.355 4.480 -0.001 0.000 0.259 0 M C 1.903 178.173 176.300 -0.050 0.000 1.072 0 M CA 1.931 57.206 55.300 -0.043 0.000 1.117 0 M CB -1.388 31.183 32.600 -0.047 0.000 1.320 0 M HN -0.283 nan 8.290 nan 0.000 0.408 1 V N -0.080 119.799 119.914 -0.059 0.000 2.370 1 V HA -0.301 3.818 4.120 -0.001 0.000 0.252 1 V C 2.600 178.670 176.094 -0.039 0.000 1.068 1 V CA 2.140 64.402 62.300 -0.063 0.000 1.061 1 V CB -1.559 30.222 31.823 -0.071 0.000 0.656 1 V HN 0.735 nan 8.190 nan 0.000 0.455 2 S N -0.847 114.834 115.700 -0.031 0.000 2.365 2 S HA -0.306 4.163 4.470 -0.001 0.000 0.225 2 S C 2.141 176.731 174.600 -0.017 0.000 1.039 2 S CA 2.254 60.441 58.200 -0.022 0.000 1.033 2 S CB -0.286 62.900 63.200 -0.023 0.000 0.887 2 S HN 0.648 nan 8.310 nan 0.000 0.447 3 K N -0.113 120.274 120.400 -0.022 0.000 2.032 3 K HA -0.095 4.224 4.320 -0.001 0.000 0.209 3 K C 2.136 178.736 176.600 -0.000 0.000 1.048 3 K CA 1.529 57.802 56.287 -0.024 0.000 0.927 3 K CB -0.748 31.736 32.500 -0.028 0.000 0.712 3 K HN 0.440 nan 8.250 nan 0.000 0.441 4 G N 0.394 109.212 108.800 0.029 0.000 2.403 4 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.216 4 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.216 4 G C 1.269 176.282 174.900 0.188 0.000 1.154 4 G CA 0.548 45.722 45.100 0.124 0.000 0.784 4 G HN 0.416 nan 8.290 nan 0.000 0.538 5 E N 0.371 120.620 120.200 0.082 0.000 2.033 5 E HA -0.172 4.178 4.350 -0.001 0.000 0.199 5 E C 2.343 178.994 176.600 0.085 0.000 1.011 5 E CA 1.291 57.738 56.400 0.079 0.000 0.815 5 E CB -0.095 29.618 29.700 0.022 0.000 0.755 5 E HN 0.531 nan 8.360 nan 0.000 0.451 6 E N -0.050 120.165 120.200 0.025 0.000 2.267 6 E HA -0.181 4.168 4.350 -0.001 0.000 0.197 6 E C 2.058 178.617 176.600 -0.068 0.000 0.998 6 E CA 0.554 56.943 56.400 -0.019 0.000 0.830 6 E CB 0.033 29.706 29.700 -0.045 0.000 0.751 6 E HN 0.317 nan 8.360 nan 0.000 0.491 7 L N -0.861 120.308 121.223 -0.090 0.000 2.179 7 L HA -0.052 4.287 4.340 -0.001 0.000 0.208 7 L C 1.257 177.874 176.870 -0.421 0.000 1.096 7 L CA 0.707 55.335 54.840 -0.353 0.000 0.779 7 L CB 0.083 41.861 42.059 -0.468 0.000 0.922 7 L HN 0.122 nan 8.230 nan 0.000 0.443 8 F N -1.308 118.667 119.950 0.041 0.000 2.653 8 F HA 0.044 4.571 4.527 0.000 0.000 0.304 8 F C 2.257 178.114 175.800 0.096 0.000 1.092 8 F CA 0.226 58.279 58.000 0.089 0.000 1.279 8 F CB -0.319 38.685 39.000 0.008 0.000 1.044 8 F HN 0.001 nan 8.300 nan 0.000 0.564 9 T N -2.527 112.124 114.554 0.162 0.000 2.915 9 T HA 0.108 4.457 4.350 -0.001 0.000 0.269 9 T C 1.466 176.240 174.700 0.124 0.000 1.071 9 T CA 1.011 63.181 62.100 0.117 0.000 1.132 9 T CB -0.430 68.475 68.868 0.062 0.000 0.878 9 T HN 0.226 nan 8.240 nan 0.000 0.479 10 G N 0.590 109.469 108.800 0.132 0.000 3.039 10 G HA2 0.556 4.515 3.960 -0.001 0.000 0.159 10 G HA3 0.556 4.515 3.960 -0.001 0.000 0.159 10 G C -1.041 173.969 174.900 0.183 0.000 1.284 10 G CA -0.646 44.537 45.100 0.138 0.000 0.996 10 G HN 0.253 nan 8.290 nan 0.000 0.592 11 V N 0.492 120.492 119.914 0.144 0.000 2.432 11 V HA 0.437 4.556 4.120 -0.001 0.000 0.275 11 V C -0.277 175.894 176.094 0.127 0.000 1.043 11 V CA -0.421 61.958 62.300 0.132 0.000 0.925 11 V CB 1.110 32.977 31.823 0.073 0.000 0.985 11 V HN 0.341 nan 8.190 nan 0.000 0.466 12 V N 8.005 128.027 119.914 0.179 0.000 2.417 12 V HA 0.407 4.526 4.120 -0.001 0.000 0.291 12 V C -2.173 173.975 176.094 0.090 0.000 1.024 12 V CA -1.975 60.450 62.300 0.208 0.000 0.861 12 V CB 1.984 34.069 31.823 0.436 0.000 0.985 12 V HN 0.725 nan 8.190 nan 0.000 0.436 13 P HA 0.344 nan 4.420 nan 0.000 0.271 13 P C -0.804 176.496 177.300 -0.001 0.000 1.218 13 P CA 0.103 63.202 63.100 -0.002 0.000 0.780 13 P CB 0.978 32.682 31.700 0.008 0.000 0.901 14 I N 2.000 122.529 120.570 -0.069 0.000 2.608 14 I HA 0.447 4.616 4.170 -0.001 0.000 0.295 14 I C -0.376 175.700 176.117 -0.068 0.000 1.049 14 I CA -1.060 60.201 61.300 -0.064 0.000 1.063 14 I CB 2.086 40.004 38.000 -0.137 0.000 1.248 14 I HN 0.148 nan 8.210 nan 0.000 0.424 15 L N 6.429 127.633 121.223 -0.031 0.000 2.408 15 L HA 0.703 5.042 4.340 -0.001 0.000 0.268 15 L C -1.170 175.713 176.870 0.023 0.000 0.986 15 L CA -0.475 54.351 54.840 -0.024 0.000 0.820 15 L CB 2.063 44.116 42.059 -0.010 0.000 1.303 15 L HN 0.313 nan 8.230 nan 0.000 0.411 16 V N 3.777 123.716 119.914 0.041 0.000 2.656 16 V HA 0.691 4.811 4.120 -0.001 0.000 0.307 16 V C -0.926 175.257 176.094 0.147 0.000 1.051 16 V CA -0.654 61.732 62.300 0.144 0.000 0.893 16 V CB 1.908 33.904 31.823 0.288 0.000 0.999 16 V HN 0.697 nan 8.190 nan 0.000 0.426 17 E N 4.206 124.506 120.200 0.167 0.000 2.275 17 E HA 0.576 4.925 4.350 -0.001 0.000 0.270 17 E C -1.364 175.343 176.600 0.179 0.000 0.882 17 E CA -0.529 55.962 56.400 0.150 0.000 0.758 17 E CB 3.265 33.020 29.700 0.092 0.000 1.195 17 E HN 0.616 nan 8.360 nan 0.000 0.419 18 L N 2.238 123.579 121.223 0.198 0.000 2.409 18 L HA 0.471 4.810 4.340 -0.001 0.000 0.272 18 L C -1.346 175.538 176.870 0.024 0.000 0.980 18 L CA -0.583 54.354 54.840 0.162 0.000 0.826 18 L CB 1.516 43.782 42.059 0.344 0.000 1.268 18 L HN 0.228 nan 8.230 nan 0.000 0.407 19 D N 4.059 124.412 120.400 -0.078 0.000 2.349 19 D HA 0.542 5.181 4.640 -0.001 0.000 0.232 19 D C -0.192 175.869 176.300 -0.399 0.000 1.071 19 D CA 0.058 53.939 54.000 -0.199 0.000 0.832 19 D CB 2.125 42.852 40.800 -0.121 0.000 1.086 19 D HN 0.705 nan 8.370 nan 0.000 0.504 20 G N 1.091 109.399 108.800 -0.820 0.000 2.416 20 G HA2 0.457 4.416 3.960 -0.001 0.000 0.329 20 G HA3 0.457 4.416 3.960 -0.001 0.000 0.329 20 G C -1.075 173.278 174.900 -0.911 0.000 1.173 20 G CA -0.468 43.801 45.100 -1.384 0.000 0.929 20 G HN 0.283 nan 8.290 nan 0.000 0.475 21 D N 1.454 121.592 120.400 -0.435 0.000 2.479 21 D HA 0.318 4.957 4.640 -0.001 0.000 0.246 21 D C -1.118 175.215 176.300 0.054 0.000 1.336 21 D CA -0.287 53.648 54.000 -0.109 0.000 0.967 21 D CB 1.819 42.569 40.800 -0.083 0.000 1.275 21 D HN 0.156 nan 8.370 nan 0.000 0.577 22 V N 4.400 124.438 119.914 0.206 0.000 2.334 22 V HA 0.313 4.433 4.120 -0.001 0.000 0.281 22 V C 0.378 176.621 176.094 0.247 0.000 1.016 22 V CA -0.828 61.590 62.300 0.198 0.000 0.832 22 V CB 0.994 32.839 31.823 0.037 0.000 0.999 22 V HN 0.647 nan 8.190 nan 0.000 0.439 23 N N 4.008 122.859 118.700 0.252 0.000 2.721 23 N HA -0.215 4.524 4.740 -0.001 0.000 0.249 23 N C 1.239 176.773 175.510 0.039 0.000 1.072 23 N CA 1.692 54.858 53.050 0.193 0.000 0.710 23 N CB -1.061 37.593 38.487 0.279 0.000 0.993 23 N HN 1.466 nan 8.380 nan 0.000 0.547 24 G N -1.477 107.335 108.800 0.020 0.000 2.189 24 G HA2 -0.360 3.599 3.960 -0.001 0.000 0.267 24 G HA3 -0.360 3.599 3.960 -0.001 0.000 0.267 24 G C -0.217 174.602 174.900 -0.135 0.000 0.975 24 G CA 0.528 45.588 45.100 -0.066 0.000 0.644 24 G HN 0.736 nan 8.290 nan 0.000 0.537 25 H N 1.302 120.407 119.070 0.059 0.000 3.004 25 H HA 0.285 4.840 4.556 -0.001 0.000 0.267 25 H C 0.734 176.161 175.328 0.164 0.000 1.165 25 H CA 0.179 56.274 56.048 0.079 0.000 1.450 25 H CB 0.442 30.226 29.762 0.037 0.000 1.488 25 H HN 0.341 nan 8.280 nan 0.000 0.478 26 K N 3.379 123.891 120.400 0.187 0.000 2.270 26 K HA 0.297 4.616 4.320 -0.001 0.000 0.276 26 K C -0.321 176.446 176.600 0.278 0.000 1.023 26 K CA 0.013 56.379 56.287 0.132 0.000 0.955 26 K CB 0.613 33.131 32.500 0.031 0.000 0.975 26 K HN 0.420 nan 8.250 nan 0.000 0.471 27 F N -2.464 117.476 119.950 -0.017 0.000 2.741 27 F HA 0.531 5.057 4.527 -0.001 0.000 0.311 27 F C -1.254 174.547 175.800 0.001 0.000 1.149 27 F CA -1.059 56.932 58.000 -0.016 0.000 0.930 27 F CB 1.265 40.231 39.000 -0.056 0.000 1.312 27 F HN 0.238 nan 8.300 nan 0.000 0.450 28 S N 0.980 116.779 115.700 0.166 0.000 2.547 28 S HA 0.826 5.295 4.470 -0.001 0.000 0.281 28 S C -1.434 173.316 174.600 0.249 0.000 1.118 28 S CA -0.753 57.517 58.200 0.116 0.000 0.947 28 S CB 2.042 65.286 63.200 0.074 0.000 1.053 28 S HN 0.658 nan 8.310 nan 0.000 0.482 29 V N 2.066 122.145 119.914 0.275 0.000 2.656 29 V HA 0.644 4.763 4.120 -0.001 0.000 0.307 29 V C -0.348 175.897 176.094 0.252 0.000 1.051 29 V CA -0.605 61.903 62.300 0.347 0.000 0.893 29 V CB 2.164 34.303 31.823 0.527 0.000 0.999 29 V HN 0.849 nan 8.190 nan 0.000 0.426 30 S N 1.874 117.699 115.700 0.209 0.000 2.503 30 S HA 0.866 5.336 4.470 -0.001 0.000 0.301 30 S C 0.145 174.792 174.600 0.077 0.000 1.087 30 S CA -0.447 57.830 58.200 0.127 0.000 1.042 30 S CB 1.879 65.123 63.200 0.074 0.000 1.043 30 S HN 1.146 nan 8.310 nan 0.000 0.489 31 G N 1.274 110.069 108.800 -0.009 0.000 2.563 31 G HA2 0.718 4.677 3.960 -0.001 0.000 0.302 31 G HA3 0.718 4.677 3.960 -0.001 0.000 0.302 31 G C -1.569 173.167 174.900 -0.273 0.000 1.301 31 G CA -0.648 44.268 45.100 -0.308 0.000 0.965 31 G HN 0.587 nan 8.290 nan 0.000 0.480 32 E N -0.712 119.265 120.200 -0.370 0.000 2.356 32 E HA 0.695 5.044 4.350 -0.001 0.000 0.275 32 E C -0.053 176.364 176.600 -0.304 0.000 0.904 32 E CA -0.673 55.574 56.400 -0.256 0.000 0.757 32 E CB 2.741 32.336 29.700 -0.174 0.000 1.232 32 E HN 0.975 nan 8.360 nan 0.000 0.442 33 G N 1.237 109.897 108.800 -0.234 0.000 2.399 33 G HA2 0.309 4.269 3.960 -0.001 0.000 0.256 33 G HA3 0.309 4.269 3.960 -0.001 0.000 0.256 33 G C -1.701 173.077 174.900 -0.203 0.000 1.236 33 G CA -0.542 44.420 45.100 -0.231 0.000 0.914 33 G HN 0.582 nan 8.290 nan 0.000 0.482 34 E N -1.076 118.980 120.200 -0.240 0.000 2.390 34 E HA 0.599 4.949 4.350 -0.001 0.000 0.280 34 E C -0.665 175.697 176.600 -0.396 0.000 0.992 34 E CA -0.736 55.513 56.400 -0.253 0.000 0.790 34 E CB 1.723 31.338 29.700 -0.143 0.000 1.248 34 E HN 1.344 nan 8.360 nan 0.000 0.447 35 G N 0.520 108.969 108.800 -0.585 0.000 2.524 35 G HA2 0.474 4.433 3.960 -0.001 0.000 0.310 35 G HA3 0.474 4.433 3.960 -0.001 0.000 0.310 35 G C -1.501 173.349 174.900 -0.083 0.000 1.279 35 G CA -0.480 44.171 45.100 -0.749 0.000 0.974 35 G HN 0.430 nan 8.290 nan 0.000 0.484 36 D N 1.162 121.634 120.400 0.119 0.000 2.378 36 D HA 0.439 5.078 4.640 -0.001 0.000 0.265 36 D C 1.168 177.677 176.300 0.348 0.000 1.229 36 D CA -0.165 54.011 54.000 0.293 0.000 0.914 36 D CB 1.215 42.177 40.800 0.271 0.000 1.140 36 D HN 0.363 nan 8.370 nan 0.000 0.516 37 A N 2.122 125.213 122.820 0.451 0.000 2.070 37 A HA -0.115 4.204 4.320 -0.001 0.000 0.220 37 A C 1.989 179.629 177.584 0.093 0.000 1.159 37 A CA 1.478 53.689 52.037 0.289 0.000 0.656 37 A CB -0.325 18.797 19.000 0.203 0.000 0.800 37 A HN 0.522 nan 8.150 nan 0.000 0.453 38 T N -0.786 113.768 114.554 0.001 0.000 2.699 38 T HA -0.196 4.153 4.350 -0.001 0.000 0.268 38 T C 1.194 175.565 174.700 -0.549 0.000 1.036 38 T CA 2.019 63.920 62.100 -0.332 0.000 1.147 38 T CB -0.461 68.079 68.868 -0.547 0.000 0.862 38 T HN 0.698 nan 8.240 nan 0.000 0.446 39 Y N 0.259 120.634 120.300 0.125 0.000 2.468 39 Y HA 0.447 4.995 4.550 -0.003 0.000 0.268 39 Y C 1.822 177.824 175.900 0.169 0.000 1.177 39 Y CA -0.478 57.706 58.100 0.140 0.000 1.265 39 Y CB -0.368 38.187 38.460 0.159 0.000 1.103 39 Y HN 0.273 nan 8.280 nan 0.000 0.522 40 G N 1.233 110.140 108.800 0.178 0.000 2.203 40 G HA2 -0.375 3.585 3.960 -0.001 0.000 0.263 40 G HA3 -0.375 3.585 3.960 -0.001 0.000 0.263 40 G C 0.183 175.138 174.900 0.092 0.000 1.012 40 G CA 0.589 45.766 45.100 0.128 0.000 0.749 40 G HN 0.425 nan 8.290 nan 0.000 0.512 41 K N -0.379 120.070 120.400 0.082 0.000 2.206 41 K HA 0.762 5.081 4.320 -0.001 0.000 0.264 41 K C -0.416 176.037 176.600 -0.245 0.000 0.967 41 K CA -0.956 55.208 56.287 -0.205 0.000 0.844 41 K CB 0.708 33.163 32.500 -0.074 0.000 1.099 41 K HN 0.088 nan 8.250 nan 0.000 0.441 42 L N 2.612 123.611 121.223 -0.373 0.000 2.408 42 L HA 0.442 4.781 4.340 -0.001 0.000 0.268 42 L C -0.895 175.793 176.870 -0.303 0.000 0.986 42 L CA -0.479 54.165 54.840 -0.326 0.000 0.820 42 L CB 2.559 44.471 42.059 -0.245 0.000 1.303 42 L HN 0.646 nan 8.230 nan 0.000 0.411 43 T N 3.836 118.231 114.554 -0.266 0.000 2.847 43 T HA 0.793 5.143 4.350 -0.001 0.000 0.291 43 T C -0.702 173.855 174.700 -0.239 0.000 0.998 43 T CA -0.346 61.624 62.100 -0.216 0.000 0.967 43 T CB 0.699 69.457 68.868 -0.183 0.000 0.954 43 T HN 0.274 nan 8.240 nan 0.000 0.441 44 L N 2.602 123.674 121.223 -0.252 0.000 2.409 44 L HA 0.672 5.012 4.340 -0.001 0.000 0.262 44 L C -0.426 176.140 176.870 -0.506 0.000 0.992 44 L CA -0.990 53.584 54.840 -0.443 0.000 0.817 44 L CB 2.595 44.329 42.059 -0.541 0.000 1.350 44 L HN 0.359 nan 8.230 nan 0.000 0.411 45 K N 2.043 122.060 120.400 -0.638 0.000 2.426 45 K HA 0.635 4.954 4.320 -0.001 0.000 0.254 45 K C -1.880 174.322 176.600 -0.662 0.000 0.936 45 K CA -0.426 55.564 56.287 -0.494 0.000 0.801 45 K CB 1.407 33.754 32.500 -0.255 0.000 1.139 45 K HN 0.336 nan 8.250 nan 0.000 0.424 46 F N 4.147 123.954 119.950 -0.239 0.000 2.480 46 F HA 0.536 5.061 4.527 -0.002 0.000 0.329 46 F C -0.060 175.656 175.800 -0.140 0.000 1.091 46 F CA -0.848 56.995 58.000 -0.262 0.000 0.972 46 F CB 1.491 40.218 39.000 -0.455 0.000 1.150 46 F HN 0.256 nan 8.300 nan 0.000 0.467 47 I N 2.181 122.887 120.570 0.227 0.000 2.466 47 I HA 0.244 4.413 4.170 -0.001 0.000 0.289 47 I C -0.925 175.443 176.117 0.419 0.000 1.026 47 I CA -0.580 60.886 61.300 0.277 0.000 1.078 47 I CB 1.843 39.918 38.000 0.125 0.000 1.249 47 I HN 0.583 nan 8.210 nan 0.000 0.429 48 C N 5.127 124.751 119.300 0.541 0.000 2.540 48 C HA 0.226 4.685 4.460 -0.001 0.000 0.377 48 C C 1.796 176.934 174.990 0.246 0.000 1.274 48 C CA 0.060 59.308 59.018 0.383 0.000 1.718 48 C CB -0.919 27.003 27.740 0.304 0.000 2.391 48 C HN 0.955 nan 8.230 nan 0.000 0.565 49 T N 0.435 115.107 114.554 0.197 0.000 3.107 49 T HA -0.009 4.340 4.350 -0.001 0.000 0.249 49 T C 1.110 175.877 174.700 0.112 0.000 1.096 49 T CA 0.877 63.057 62.100 0.134 0.000 1.012 49 T CB -0.300 68.635 68.868 0.112 0.000 0.977 49 T HN 0.806 nan 8.240 nan 0.000 0.527 50 T N -2.148 112.483 114.554 0.129 0.000 3.105 50 T HA 0.619 4.969 4.350 -0.001 0.000 0.253 50 T C 1.358 176.114 174.700 0.094 0.000 1.047 50 T CA 0.150 62.313 62.100 0.107 0.000 0.944 50 T CB 0.103 69.045 68.868 0.123 0.000 1.016 50 T HN 0.838 nan 8.240 nan 0.000 0.544 51 G N 1.837 110.696 108.800 0.098 0.000 2.715 51 G HA2 -0.143 3.817 3.960 -0.001 0.000 0.221 51 G HA3 -0.143 3.817 3.960 -0.001 0.000 0.221 51 G C -0.767 174.179 174.900 0.077 0.000 1.204 51 G CA -0.450 44.697 45.100 0.079 0.000 1.063 51 G HN 0.608 nan 8.290 nan 0.000 0.586 52 K N 0.581 121.001 120.400 0.034 0.000 2.322 52 K HA 0.540 4.859 4.320 -0.001 0.000 0.283 52 K C -0.002 176.553 176.600 -0.075 0.000 1.042 52 K CA -0.654 55.628 56.287 -0.008 0.000 0.958 52 K CB 0.849 33.323 32.500 -0.044 0.000 0.984 52 K HN 0.548 nan 8.250 nan 0.000 0.473 53 L N 7.866 128.997 121.223 -0.154 0.000 2.410 53 L HA 0.168 4.507 4.340 -0.001 0.000 0.273 53 L C -1.790 174.844 176.870 -0.392 0.000 1.144 53 L CA -1.088 53.490 54.840 -0.436 0.000 0.863 53 L CB 0.922 42.478 42.059 -0.838 0.000 1.140 53 L HN 0.640 nan 8.230 nan 0.000 0.463 54 P HA 0.033 nan 4.420 nan 0.000 0.253 54 P C -0.460 176.487 177.300 -0.588 0.000 1.260 54 P CA 0.339 63.197 63.100 -0.403 0.000 0.800 54 P CB 0.093 31.561 31.700 -0.385 0.000 1.162 55 V N -4.805 114.657 119.914 -0.754 0.000 3.102 55 V HA 0.726 4.845 4.120 -0.001 0.000 0.312 55 V C -3.170 172.520 176.094 -0.673 0.000 1.135 55 V CA -3.376 58.442 62.300 -0.803 0.000 1.022 55 V CB 1.486 32.900 31.823 -0.682 0.000 1.056 55 V HN -0.340 nan 8.190 nan 0.000 0.436 56 P HA 0.204 nan 4.420 nan 0.000 0.271 56 P C -0.087 177.142 177.300 -0.117 0.000 1.216 56 P CA 0.205 63.176 63.100 -0.214 0.000 0.771 56 P CB 0.387 31.992 31.700 -0.158 0.000 0.864 57 W N 4.180 125.536 121.300 0.093 0.000 2.321 57 W HA -0.157 4.502 4.660 -0.002 0.000 0.306 57 W C -0.660 175.946 176.519 0.145 0.000 1.217 57 W CA 1.545 58.989 57.345 0.166 0.000 1.257 57 W CB -2.478 27.181 29.460 0.331 0.000 1.145 57 W HN 0.541 nan 8.180 nan 0.000 0.509 58 P HA -0.206 nan 4.420 nan 0.000 0.218 58 P C 1.657 179.137 177.300 0.302 0.000 1.148 58 P CA 2.880 66.203 63.100 0.371 0.000 0.822 58 P CB -0.560 31.325 31.700 0.308 0.000 0.784 59 T N -3.281 111.291 114.554 0.029 0.000 2.929 59 T HA -0.096 4.254 4.350 -0.001 0.000 0.271 59 T C 1.584 176.457 174.700 0.289 0.000 1.085 59 T CA 1.029 63.179 62.100 0.082 0.000 1.125 59 T CB -1.075 67.778 68.868 -0.025 0.000 0.874 59 T HN 0.083 nan 8.240 nan 0.000 0.494 60 L N 0.213 121.496 121.223 0.100 0.000 2.529 60 L HA 0.195 4.534 4.340 -0.001 0.000 0.223 60 L C 2.657 179.355 176.870 -0.286 0.000 1.113 60 L CA -0.056 54.631 54.840 -0.254 0.000 0.861 60 L CB -0.240 41.453 42.059 -0.609 0.000 1.012 60 L HN 0.133 nan 8.230 nan 0.000 0.461 61 V N 0.674 120.631 119.914 0.070 0.000 2.252 61 V HA -0.346 3.773 4.120 -0.001 0.000 0.249 61 V C 2.794 178.918 176.094 0.051 0.000 1.056 61 V CA 2.764 65.103 62.300 0.064 0.000 1.022 61 V CB -1.018 30.734 31.823 -0.118 0.000 0.641 61 V HN 0.675 nan 8.190 nan 0.000 0.445 62 T N -3.155 111.484 114.554 0.141 0.000 2.833 62 T HA -0.213 4.137 4.350 -0.001 0.000 0.269 62 T C 1.719 176.502 174.700 0.138 0.000 1.054 62 T CA 2.033 64.223 62.100 0.150 0.000 1.135 62 T CB -0.642 68.433 68.868 0.346 0.000 0.869 62 T HN 0.480 nan 8.240 nan 0.000 0.466 63 T N 1.224 115.806 114.554 0.047 0.000 2.851 63 T HA 0.238 4.587 4.350 -0.001 0.000 0.262 63 T C 0.495 175.221 174.700 0.044 0.000 1.043 63 T CA 0.345 62.438 62.100 -0.011 0.000 1.140 63 T CB -0.346 68.409 68.868 -0.188 0.000 0.872 63 T HN 0.280 nan 8.240 nan 0.000 0.446 69 M N -0.693 118.926 119.600 0.031 0.000 2.460 69 M HA -0.141 4.339 4.480 -0.001 0.000 0.263 69 M C 2.343 178.419 176.300 -0.374 0.000 1.071 69 M CA 1.624 56.704 55.300 -0.366 0.000 1.096 69 M CB -0.421 31.486 32.600 -1.156 0.000 1.408 69 M HN 0.816 nan 8.290 nan 0.000 0.463 70 C N -0.698 118.522 119.300 -0.132 0.000 2.409 70 C HA -0.117 4.343 4.460 -0.001 0.000 0.288 70 C C 1.912 176.461 174.990 -0.736 0.000 1.395 70 C CA 0.025 58.819 59.018 -0.373 0.000 1.792 70 C CB -2.046 25.455 27.740 -0.399 0.000 1.847 70 C HN 0.391 nan 8.230 nan 0.000 0.534 71 F N 2.000 121.866 119.950 -0.139 0.000 2.773 71 F HA 0.461 4.986 4.527 -0.003 0.000 0.304 71 F C 1.737 177.491 175.800 -0.077 0.000 1.129 71 F CA 0.067 58.023 58.000 -0.073 0.000 1.378 71 F CB -0.756 38.257 39.000 0.022 0.000 1.095 71 F HN 0.218 nan 8.300 nan 0.000 0.565 72 A N 1.184 124.007 122.820 0.005 0.000 2.498 72 A HA 0.163 4.483 4.320 -0.001 0.000 0.239 72 A C 0.757 178.370 177.584 0.049 0.000 1.068 72 A CA -0.393 51.628 52.037 -0.026 0.000 0.766 72 A CB 0.077 19.064 19.000 -0.023 0.000 1.003 72 A HN 0.394 nan 8.150 nan 0.000 0.497 73 R N 2.229 122.714 120.500 -0.025 0.000 2.220 73 R HA 0.273 4.612 4.340 -0.001 0.000 0.340 73 R C -1.612 174.640 176.300 -0.080 0.000 1.076 73 R CA -0.105 55.989 56.100 -0.008 0.000 0.920 73 R CB 0.019 30.308 30.300 -0.020 0.000 1.062 73 R HN 0.672 nan 8.270 nan 0.000 0.469 74 Y N 6.349 126.593 120.300 -0.092 0.000 2.383 74 Y HA 0.259 4.811 4.550 0.004 0.000 0.344 74 Y C -1.651 174.169 175.900 -0.134 0.000 0.986 74 Y CA -2.179 55.849 58.100 -0.120 0.000 1.175 74 Y CB 0.992 39.382 38.460 -0.117 0.000 1.152 74 Y HN 0.595 nan 8.280 nan 0.000 0.511 75 P HA -0.065 nan 4.420 nan 0.000 0.268 75 P C 0.518 177.774 177.300 -0.074 0.000 1.208 75 P CA 0.167 63.222 63.100 -0.075 0.000 0.777 75 P CB 0.862 32.508 31.700 -0.090 0.000 0.875 76 D N 0.922 121.327 120.400 0.008 0.000 2.126 76 D HA -0.289 4.350 4.640 -0.001 0.000 0.190 76 D C 1.590 177.896 176.300 0.010 0.000 1.001 76 D CA 1.494 55.504 54.000 0.017 0.000 0.841 76 D CB -0.269 40.556 40.800 0.043 0.000 0.949 76 D HN 0.591 nan 8.370 nan 0.000 0.446 77 H N -0.537 118.535 119.070 0.005 0.000 2.543 77 H HA -0.064 4.490 4.556 -0.003 0.000 0.286 77 H C 1.300 176.643 175.328 0.025 0.000 1.037 77 H CA 0.800 56.853 56.048 0.009 0.000 1.250 77 H CB -0.380 29.389 29.762 0.011 0.000 1.373 77 H HN 0.355 nan 8.280 nan 0.000 0.580 78 M N 0.274 119.658 119.600 -0.361 0.000 2.346 78 M HA 0.116 4.596 4.480 -0.001 0.000 0.280 78 M C 1.239 177.493 176.300 -0.077 0.000 1.075 78 M CA -0.186 54.997 55.300 -0.196 0.000 0.989 78 M CB 0.627 33.063 32.600 -0.274 0.000 1.447 78 M HN -0.034 nan 8.290 nan 0.000 0.511 79 K N 0.695 121.029 120.400 -0.110 0.000 2.280 79 K HA -0.123 4.196 4.320 -0.001 0.000 0.202 79 K C 1.269 177.726 176.600 -0.238 0.000 1.047 79 K CA 1.143 57.346 56.287 -0.141 0.000 0.942 79 K CB -0.125 32.317 32.500 -0.098 0.000 0.739 79 K HN 0.540 nan 8.250 nan 0.000 0.457 80 Q N -0.204 119.411 119.800 -0.308 0.000 2.515 80 Q HA -0.072 4.268 4.340 -0.001 0.000 0.212 80 Q C 0.669 176.335 176.000 -0.556 0.000 0.970 80 Q CA 0.627 56.180 55.803 -0.417 0.000 0.941 80 Q CB 0.131 28.623 28.738 -0.409 0.000 0.998 80 Q HN 0.400 nan 8.270 nan 0.000 0.518 81 H N -0.880 118.085 119.070 -0.174 0.000 2.542 81 H HA 0.120 4.675 4.556 -0.001 0.000 0.283 81 H C -0.368 174.767 175.328 -0.323 0.000 1.059 81 H CA -0.008 55.924 56.048 -0.193 0.000 1.162 81 H CB 0.484 30.104 29.762 -0.238 0.000 1.539 81 H HN 0.083 nan 8.280 nan 0.000 0.543 82 D N 0.817 120.920 120.400 -0.494 0.000 2.500 82 D HA -0.042 4.597 4.640 -0.001 0.000 0.219 82 D C 1.045 177.119 176.300 -0.376 0.000 1.137 82 D CA -0.609 52.890 54.000 -0.834 0.000 0.946 82 D CB -0.318 39.803 40.800 -1.132 0.000 1.022 82 D HN 0.044 nan 8.370 nan 0.000 0.518 83 F N 3.252 122.929 119.950 -0.455 0.000 2.126 83 F HA -0.189 4.337 4.527 -0.002 0.000 0.299 83 F C 1.151 176.704 175.800 -0.412 0.000 1.096 83 F CA 1.539 59.243 58.000 -0.493 0.000 1.255 83 F CB -0.209 38.354 39.000 -0.727 0.000 0.997 83 F HN 0.232 nan 8.300 nan 0.000 0.479 84 F N 0.933 120.761 119.950 -0.203 0.000 2.134 84 F HA -0.122 4.404 4.527 -0.001 0.000 0.299 84 F C 2.360 178.050 175.800 -0.182 0.000 1.097 84 F CA 1.642 59.516 58.000 -0.210 0.000 1.264 84 F CB -0.935 38.038 39.000 -0.045 0.000 1.001 84 F HN -0.120 nan 8.300 nan 0.000 0.479 85 K N 0.108 120.431 120.400 -0.127 0.000 2.103 85 K HA -0.099 4.220 4.320 -0.001 0.000 0.204 85 K C 2.355 178.915 176.600 -0.066 0.000 1.052 85 K CA 1.390 57.589 56.287 -0.146 0.000 0.945 85 K CB -0.423 31.924 32.500 -0.255 0.000 0.722 85 K HN 0.301 nan 8.250 nan 0.000 0.443 86 S N 1.236 116.816 115.700 -0.200 0.000 2.399 86 S HA -0.126 4.343 4.470 -0.001 0.000 0.231 86 S C 2.183 176.671 174.600 -0.186 0.000 1.022 86 S CA 1.085 59.170 58.200 -0.192 0.000 0.983 86 S CB -0.203 62.854 63.200 -0.238 0.000 0.803 86 S HN 0.272 nan 8.310 nan 0.000 0.480 87 A N 1.335 123.982 122.820 -0.288 0.000 2.168 87 A HA 0.314 4.633 4.320 -0.001 0.000 0.215 87 A C 1.152 178.748 177.584 0.021 0.000 1.152 87 A CA 0.441 52.378 52.037 -0.168 0.000 0.716 87 A CB -0.457 18.409 19.000 -0.223 0.000 0.794 87 A HN 0.530 nan 8.150 nan 0.000 0.465 88 M N -0.140 119.522 119.600 0.104 0.000 2.247 88 M HA 0.191 4.671 4.480 -0.001 0.000 0.326 88 M C -1.616 174.753 176.300 0.114 0.000 1.134 88 M CA -2.328 53.102 55.300 0.216 0.000 1.136 88 M CB -0.052 32.837 32.600 0.482 0.000 1.454 88 M HN -0.026 nan 8.290 nan 0.000 0.467 89 P HA -0.002 nan 4.420 nan 0.000 0.245 89 P C 0.369 177.774 177.300 0.176 0.000 1.206 89 P CA 0.886 64.111 63.100 0.208 0.000 0.781 89 P CB 0.221 31.934 31.700 0.022 0.000 0.994 90 E N 0.564 120.820 120.200 0.093 0.000 2.160 90 E HA 0.122 4.472 4.350 -0.001 0.000 0.195 90 E C 1.424 178.060 176.600 0.060 0.000 0.991 90 E CA 1.274 57.715 56.400 0.068 0.000 0.810 90 E CB -0.845 28.884 29.700 0.047 0.000 0.742 90 E HN 0.368 nan 8.360 nan 0.000 0.466 91 G N -0.576 108.260 108.800 0.060 0.000 2.631 91 G HA2 -0.037 3.923 3.960 -0.001 0.000 0.504 91 G HA3 -0.037 3.923 3.960 -0.001 0.000 0.504 91 G C -1.103 173.838 174.900 0.067 0.000 1.306 91 G CA -0.561 44.528 45.100 -0.019 0.000 0.897 91 G HN 0.285 nan 8.290 nan 0.000 0.520 92 Y N -2.780 117.586 120.300 0.110 0.000 2.581 92 Y HA 0.763 5.312 4.550 -0.001 0.000 0.345 92 Y C -0.045 175.959 175.900 0.173 0.000 1.036 92 Y CA -1.685 56.512 58.100 0.162 0.000 1.042 92 Y CB 1.159 39.773 38.460 0.256 0.000 1.289 92 Y HN 0.734 nan 8.280 nan 0.000 0.471 93 V N 2.806 122.961 119.914 0.402 0.000 2.461 93 V HA 0.277 4.396 4.120 -0.001 0.000 0.275 93 V C -0.325 176.015 176.094 0.409 0.000 1.047 93 V CA -0.405 62.087 62.300 0.319 0.000 0.955 93 V CB 0.982 32.925 31.823 0.200 0.000 0.988 93 V HN 0.842 nan 8.190 nan 0.000 0.471 94 Q N 3.901 123.929 119.800 0.381 0.000 2.368 94 Q HA 0.429 4.769 4.340 -0.001 0.000 0.263 94 Q C -0.713 175.417 176.000 0.216 0.000 1.009 94 Q CA -0.388 55.615 55.803 0.334 0.000 0.818 94 Q CB 1.202 30.186 28.738 0.410 0.000 1.239 94 Q HN 0.806 nan 8.270 nan 0.000 0.464 95 E N 3.145 123.448 120.200 0.171 0.000 2.195 95 E HA 0.517 4.867 4.350 -0.001 0.000 0.271 95 E C -0.849 175.820 176.600 0.115 0.000 0.923 95 E CA -0.752 55.721 56.400 0.122 0.000 0.790 95 E CB 1.737 31.495 29.700 0.096 0.000 1.155 95 E HN 0.404 nan 8.360 nan 0.000 0.402 96 R N 1.050 121.599 120.500 0.081 0.000 2.837 96 R HA 0.538 4.878 4.340 -0.001 0.000 0.271 96 R C -0.985 175.297 176.300 -0.029 0.000 0.993 96 R CA -0.846 55.283 56.100 0.048 0.000 0.931 96 R CB 2.375 32.703 30.300 0.045 0.000 1.206 96 R HN 0.417 nan 8.270 nan 0.000 0.474 97 T N 2.314 116.812 114.554 -0.093 0.000 2.812 97 T HA 0.506 4.855 4.350 -0.001 0.000 0.282 97 T C -0.077 174.343 174.700 -0.468 0.000 0.990 97 T CA -0.493 61.406 62.100 -0.336 0.000 0.960 97 T CB 1.010 69.600 68.868 -0.465 0.000 0.948 97 T HN 0.318 nan 8.240 nan 0.000 0.438 98 I N 3.617 123.841 120.570 -0.577 0.000 2.355 98 I HA 0.391 4.561 4.170 -0.001 0.000 0.288 98 I C -0.910 174.745 176.117 -0.769 0.000 0.999 98 I CA -0.754 60.098 61.300 -0.747 0.000 1.163 98 I CB 0.957 38.436 38.000 -0.868 0.000 1.316 98 I HN 0.543 nan 8.210 nan 0.000 0.454 99 F N 6.220 125.931 119.950 -0.399 0.000 2.350 99 F HA 0.379 4.905 4.527 -0.002 0.000 0.365 99 F C -0.035 175.542 175.800 -0.372 0.000 1.122 99 F CA -0.483 57.351 58.000 -0.277 0.000 1.139 99 F CB 0.294 39.213 39.000 -0.135 0.000 1.220 99 F HN 0.225 nan 8.300 nan 0.000 0.499 100 F N 2.691 122.604 119.950 -0.062 0.000 2.444 100 F HA 0.214 4.740 4.527 -0.001 0.000 0.360 100 F C 0.745 176.536 175.800 -0.016 0.000 1.106 100 F CA -0.888 57.091 58.000 -0.035 0.000 1.170 100 F CB 0.535 39.514 39.000 -0.035 0.000 1.113 100 F HN 0.317 nan 8.300 nan 0.000 0.521 101 K N 3.825 124.311 120.400 0.144 0.000 2.504 101 K HA -0.100 4.220 4.320 -0.001 0.000 0.278 101 K C 0.263 176.906 176.600 0.072 0.000 1.025 101 K CA 0.484 56.817 56.287 0.076 0.000 1.093 101 K CB -0.015 32.516 32.500 0.051 0.000 0.873 101 K HN 0.668 nan 8.250 nan 0.000 0.483 102 D N 1.956 122.374 120.400 0.031 0.000 2.811 102 D HA -0.224 4.415 4.640 -0.001 0.000 0.231 102 D C -0.470 175.838 176.300 0.012 0.000 1.157 102 D CA 1.537 55.545 54.000 0.015 0.000 0.716 102 D CB -0.574 40.236 40.800 0.018 0.000 1.077 102 D HN 0.739 nan 8.370 nan 0.000 0.428 103 D N -2.263 118.136 120.400 -0.002 0.000 3.103 103 D HA 0.506 5.145 4.640 -0.001 0.000 0.337 103 D C 0.659 176.796 176.300 -0.271 0.000 1.356 103 D CA 0.252 54.211 54.000 -0.068 0.000 0.951 103 D CB 0.381 41.199 40.800 0.031 0.000 1.438 103 D HN 0.006 nan 8.370 nan 0.000 0.562 104 G N -0.657 107.660 108.800 -0.805 0.000 2.570 104 G HA2 0.439 4.398 3.960 -0.001 0.000 0.276 104 G HA3 0.439 4.398 3.960 -0.001 0.000 0.276 104 G C -0.366 174.009 174.900 -0.876 0.000 1.346 104 G CA -0.120 44.101 45.100 -1.464 0.000 1.034 104 G HN 0.663 nan 8.290 nan 0.000 0.512 105 N N -2.666 115.622 118.700 -0.688 0.000 2.225 105 N HA 0.440 5.179 4.740 -0.001 0.000 0.298 105 N C -1.704 173.925 175.510 0.198 0.000 1.076 105 N CA -0.843 52.092 53.050 -0.191 0.000 0.792 105 N CB 1.579 39.887 38.487 -0.299 0.000 1.498 105 N HN 0.312 nan 8.380 nan 0.000 0.474 106 Y N 0.475 120.874 120.300 0.164 0.000 2.334 106 Y HA 0.484 5.033 4.550 -0.001 0.000 0.328 106 Y C 0.048 175.901 175.900 -0.079 0.000 1.130 106 Y CA -1.004 57.173 58.100 0.129 0.000 1.163 106 Y CB 1.455 40.008 38.460 0.156 0.000 1.207 106 Y HN 0.452 nan 8.280 nan 0.000 0.471 107 K N 1.638 122.108 120.400 0.117 0.000 2.376 107 K HA 0.545 4.865 4.320 -0.001 0.000 0.257 107 K C -0.673 175.937 176.600 0.016 0.000 0.939 107 K CA -0.756 55.535 56.287 0.007 0.000 0.809 107 K CB 1.783 34.272 32.500 -0.018 0.000 1.121 107 K HN 0.705 nan 8.250 nan 0.000 0.425 108 T N -0.123 114.439 114.554 0.014 0.000 2.887 108 T HA 0.515 4.864 4.350 -0.001 0.000 0.288 108 T C -0.563 174.159 174.700 0.038 0.000 1.021 108 T CA -1.023 61.085 62.100 0.014 0.000 1.000 108 T CB 1.811 70.691 68.868 0.021 0.000 1.034 108 T HN 0.517 nan 8.240 nan 0.000 0.467 109 R N 1.266 121.789 120.500 0.038 0.000 2.502 109 R HA 0.691 5.030 4.340 -0.001 0.000 0.300 109 R C -1.470 174.874 176.300 0.074 0.000 0.984 109 R CA -0.602 55.535 56.100 0.063 0.000 0.882 109 R CB 1.605 31.934 30.300 0.049 0.000 1.180 109 R HN 0.993 nan 8.270 nan 0.000 0.444 110 A N 3.564 126.450 122.820 0.110 0.000 2.413 110 A HA 0.547 4.867 4.320 -0.001 0.000 0.307 110 A C -1.144 176.511 177.584 0.118 0.000 1.087 110 A CA -0.707 51.399 52.037 0.115 0.000 0.750 110 A CB 1.712 20.799 19.000 0.146 0.000 1.296 110 A HN 0.744 nan 8.150 nan 0.000 0.423 111 E N 0.776 121.022 120.200 0.075 0.000 2.191 111 E HA 0.501 4.850 4.350 -0.001 0.000 0.263 111 E C -1.457 175.125 176.600 -0.031 0.000 0.881 111 E CA -0.603 55.820 56.400 0.037 0.000 0.757 111 E CB 2.203 31.923 29.700 0.033 0.000 1.147 111 E HN 0.360 nan 8.360 nan 0.000 0.414 112 V N 4.837 124.647 119.914 -0.173 0.000 2.409 112 V HA 0.456 4.575 4.120 -0.001 0.000 0.291 112 V C -0.091 175.792 176.094 -0.351 0.000 1.020 112 V CA -0.524 61.586 62.300 -0.316 0.000 0.848 112 V CB 1.071 32.544 31.823 -0.584 0.000 0.990 112 V HN 0.640 nan 8.190 nan 0.000 0.430 113 K N 3.666 123.933 120.400 -0.221 0.000 2.607 113 K HA 0.478 4.798 4.320 -0.001 0.000 0.287 113 K C -1.761 174.737 176.600 -0.169 0.000 0.996 113 K CA -0.822 55.378 56.287 -0.145 0.000 0.876 113 K CB 1.595 34.069 32.500 -0.042 0.000 1.496 113 K HN 0.242 nan 8.250 nan 0.000 0.415 114 F N 1.689 121.624 119.950 -0.025 0.000 2.456 114 F HA 0.194 4.720 4.527 -0.001 0.000 0.358 114 F C 0.574 176.364 175.800 -0.018 0.000 1.095 114 F CA 0.180 58.163 58.000 -0.028 0.000 1.216 114 F CB 0.905 39.868 39.000 -0.061 0.000 1.125 114 F HN 0.279 nan 8.300 nan 0.000 0.549 115 E N 3.361 123.658 120.200 0.161 0.000 2.121 115 E HA 0.367 4.716 4.350 -0.001 0.000 0.255 115 E C 0.792 177.465 176.600 0.121 0.000 0.906 115 E CA 0.053 56.518 56.400 0.109 0.000 0.745 115 E CB 0.963 30.698 29.700 0.058 0.000 1.155 115 E HN 0.841 nan 8.360 nan 0.000 0.424 116 G N 4.636 113.497 108.800 0.102 0.000 2.556 116 G HA2 -0.353 3.607 3.960 -0.001 0.000 0.283 116 G HA3 -0.353 3.607 3.960 -0.001 0.000 0.283 116 G C 0.544 175.501 174.900 0.094 0.000 1.177 116 G CA 0.316 45.454 45.100 0.063 0.000 0.978 116 G HN 0.498 nan 8.290 nan 0.000 0.554 117 D N 1.232 121.680 120.400 0.080 0.000 2.347 117 D HA 0.170 4.809 4.640 -0.001 0.000 0.213 117 D C 1.249 177.704 176.300 0.259 0.000 0.985 117 D CA 1.328 55.385 54.000 0.094 0.000 0.879 117 D CB -0.083 40.739 40.800 0.036 0.000 0.919 117 D HN 0.380 nan 8.370 nan 0.000 0.526 118 T N 2.001 116.689 114.554 0.223 0.000 2.806 118 T HA 0.192 4.542 4.350 -0.001 0.000 0.290 118 T C 0.161 174.896 174.700 0.058 0.000 0.966 118 T CA -0.633 61.553 62.100 0.144 0.000 1.060 118 T CB 1.806 70.713 68.868 0.065 0.000 0.927 118 T HN -0.083 nan 8.240 nan 0.000 0.485 119 L N 5.539 126.703 121.223 -0.098 0.000 2.313 119 L HA 0.456 4.795 4.340 -0.001 0.000 0.282 119 L C -0.828 175.971 176.870 -0.119 0.000 1.092 119 L CA -0.124 54.492 54.840 -0.374 0.000 0.831 119 L CB 0.393 42.303 42.059 -0.248 0.000 1.159 119 L HN 0.396 nan 8.230 nan 0.000 0.442 120 V N 5.430 125.265 119.914 -0.132 0.000 2.513 120 V HA 0.395 4.514 4.120 -0.001 0.000 0.299 120 V C -0.127 175.957 176.094 -0.016 0.000 1.035 120 V CA -0.834 61.445 62.300 -0.036 0.000 0.889 120 V CB 1.930 33.743 31.823 -0.017 0.000 0.988 120 V HN 0.801 nan 8.190 nan 0.000 0.440 121 N N 3.993 122.722 118.700 0.048 0.000 2.573 121 N HA 0.360 5.099 4.740 -0.001 0.000 0.262 121 N C -0.651 174.925 175.510 0.110 0.000 1.029 121 N CA -0.507 52.595 53.050 0.087 0.000 0.882 121 N CB 0.948 39.530 38.487 0.158 0.000 1.204 121 N HN 0.582 nan 8.380 nan 0.000 0.519 122 R N 3.346 123.894 120.500 0.080 0.000 2.207 122 R HA 0.510 4.849 4.340 -0.001 0.000 0.334 122 R C -0.400 175.950 176.300 0.084 0.000 1.013 122 R CA -0.465 55.682 56.100 0.079 0.000 0.858 122 R CB 0.945 31.276 30.300 0.051 0.000 1.094 122 R HN 0.498 nan 8.270 nan 0.000 0.457 123 I N 1.897 122.523 120.570 0.094 0.000 2.569 123 I HA 0.275 4.444 4.170 -0.001 0.000 0.296 123 I C -0.293 175.837 176.117 0.021 0.000 1.028 123 I CA -0.765 60.579 61.300 0.073 0.000 1.082 123 I CB 2.296 40.356 38.000 0.100 0.000 1.264 123 I HN 0.428 nan 8.210 nan 0.000 0.429 124 E N 6.012 126.210 120.200 -0.004 0.000 2.187 124 E HA 0.660 5.009 4.350 -0.001 0.000 0.268 124 E C -1.218 175.337 176.600 -0.075 0.000 0.896 124 E CA -0.757 55.613 56.400 -0.050 0.000 0.766 124 E CB 2.951 32.630 29.700 -0.034 0.000 1.142 124 E HN 0.396 nan 8.360 nan 0.000 0.408 125 L N 2.383 123.517 121.223 -0.148 0.000 2.381 125 L HA 0.553 4.893 4.340 -0.001 0.000 0.274 125 L C -1.504 175.270 176.870 -0.161 0.000 0.988 125 L CA -0.917 53.820 54.840 -0.172 0.000 0.824 125 L CB 1.111 43.002 42.059 -0.281 0.000 1.263 125 L HN 0.286 nan 8.230 nan 0.000 0.410 126 K N 3.309 123.668 120.400 -0.068 0.000 2.358 126 K HA 0.696 5.015 4.320 -0.001 0.000 0.260 126 K C -0.396 176.277 176.600 0.122 0.000 0.956 126 K CA -0.364 55.922 56.287 -0.002 0.000 0.834 126 K CB 2.125 34.633 32.500 0.013 0.000 1.102 126 K HN 0.666 nan 8.250 nan 0.000 0.431 127 G N 3.236 112.163 108.800 0.212 0.000 2.416 127 G HA2 0.717 4.676 3.960 -0.001 0.000 0.324 127 G HA3 0.717 4.676 3.960 -0.001 0.000 0.324 127 G C -0.557 174.619 174.900 0.460 0.000 1.194 127 G CA -0.631 44.801 45.100 0.554 0.000 0.922 127 G HN 0.639 nan 8.290 nan 0.000 0.467 128 I N -1.517 119.278 120.570 0.374 0.000 3.174 128 I HA 0.595 4.764 4.170 -0.001 0.000 0.313 128 I C -0.217 175.885 176.117 -0.025 0.000 1.155 128 I CA -1.034 60.378 61.300 0.187 0.000 0.977 128 I CB 2.485 40.536 38.000 0.086 0.000 1.248 128 I HN 0.502 nan 8.210 nan 0.000 0.453 129 D N 1.197 121.595 120.400 -0.005 0.000 2.882 129 D HA -0.198 4.441 4.640 -0.001 0.000 0.229 129 D C -0.573 175.606 176.300 -0.200 0.000 1.167 129 D CA 1.161 55.105 54.000 -0.094 0.000 0.759 129 D CB -0.734 39.992 40.800 -0.123 0.000 1.088 129 D HN 0.334 nan 8.370 nan 0.000 0.425 130 F N 0.814 120.778 119.950 0.023 0.000 2.382 130 F HA 0.225 4.750 4.527 -0.002 0.000 0.331 130 F C 1.552 177.346 175.800 -0.009 0.000 1.121 130 F CA 0.014 58.007 58.000 -0.013 0.000 1.183 130 F CB 0.678 39.657 39.000 -0.035 0.000 1.207 130 F HN -0.374 nan 8.300 nan 0.000 0.555 131 K N 2.407 122.914 120.400 0.178 0.000 2.227 131 K HA 0.112 4.432 4.320 -0.001 0.000 0.280 131 K C 0.685 177.340 176.600 0.092 0.000 1.041 131 K CA -0.485 55.859 56.287 0.095 0.000 0.905 131 K CB 1.118 33.650 32.500 0.054 0.000 1.068 131 K HN 0.556 nan 8.250 nan 0.000 0.470 132 E N 1.759 122.006 120.200 0.077 0.000 2.204 132 E HA -0.182 4.168 4.350 -0.001 0.000 0.195 132 E C 0.416 177.023 176.600 0.013 0.000 0.990 132 E CA 1.313 57.746 56.400 0.056 0.000 0.821 132 E CB 0.101 29.847 29.700 0.077 0.000 0.750 132 E HN 0.632 nan 8.360 nan 0.000 0.477 133 D N -0.593 119.817 120.400 0.017 0.000 2.462 133 D HA 0.129 4.768 4.640 -0.001 0.000 0.221 133 D C 0.933 177.233 176.300 0.000 0.000 1.173 133 D CA -0.120 53.884 54.000 0.005 0.000 0.831 133 D CB -0.261 40.547 40.800 0.013 0.000 1.001 133 D HN -0.029 nan 8.370 nan 0.000 0.499 134 G N 0.344 109.144 108.800 0.001 0.000 2.516 134 G HA2 -0.004 3.955 3.960 -0.001 0.000 0.276 134 G HA3 -0.004 3.955 3.960 -0.001 0.000 0.276 134 G C 0.957 175.835 174.900 -0.037 0.000 1.390 134 G CA -0.524 44.576 45.100 -0.001 0.000 1.050 134 G HN -0.019 nan 8.290 nan 0.000 0.519 135 N N -0.873 117.805 118.700 -0.038 0.000 2.289 135 N HA -0.093 4.647 4.740 -0.001 0.000 0.184 135 N C 2.016 177.423 175.510 -0.172 0.000 1.016 135 N CA 0.885 53.895 53.050 -0.067 0.000 0.872 135 N CB -0.072 38.399 38.487 -0.027 0.000 0.973 135 N HN 0.377 nan 8.380 nan 0.000 0.433 136 I N 0.323 120.741 120.570 -0.252 0.000 2.594 136 I HA -0.033 4.136 4.170 -0.001 0.000 0.237 136 I C 2.080 177.875 176.117 -0.536 0.000 1.071 136 I CA 0.409 61.422 61.300 -0.479 0.000 1.427 136 I CB -0.300 37.282 38.000 -0.697 0.000 1.218 136 I HN -0.082 nan 8.210 nan 0.000 0.444 137 L N 0.390 121.371 121.223 -0.404 0.000 2.275 137 L HA -0.040 4.300 4.340 -0.001 0.000 0.215 137 L C 2.072 178.802 176.870 -0.233 0.000 1.119 137 L CA 1.080 55.693 54.840 -0.378 0.000 0.790 137 L CB -0.738 41.173 42.059 -0.247 0.000 0.919 137 L HN 0.401 nan 8.230 nan 0.000 0.443 138 G N -2.904 105.805 108.800 -0.151 0.000 3.141 138 G HA2 -0.043 3.916 3.960 -0.001 0.000 0.218 138 G HA3 -0.043 3.916 3.960 -0.001 0.000 0.218 138 G C 0.271 175.189 174.900 0.031 0.000 1.170 138 G CA -0.294 44.787 45.100 -0.032 0.000 0.769 138 G HN 0.524 nan 8.290 nan 0.000 0.546 139 H N -0.191 118.799 119.070 -0.133 0.000 2.672 139 H HA -0.119 4.437 4.556 -0.001 0.000 0.325 139 H C 0.575 175.868 175.328 -0.058 0.000 1.158 139 H CA 1.270 57.253 56.048 -0.110 0.000 1.134 139 H CB -1.022 28.676 29.762 -0.106 0.000 1.553 139 H HN 0.507 nan 8.280 nan 0.000 0.419 140 K N 0.699 121.103 120.400 0.008 0.000 2.399 140 K HA 0.288 4.607 4.320 -0.001 0.000 0.204 140 K C 0.652 177.272 176.600 0.033 0.000 1.023 140 K CA -0.013 56.289 56.287 0.025 0.000 1.127 140 K CB 1.097 33.604 32.500 0.012 0.000 0.856 140 K HN 0.162 nan 8.250 nan 0.000 0.514 141 L N 1.960 123.200 121.223 0.029 0.000 2.289 141 L HA 0.251 4.590 4.340 -0.001 0.000 0.285 141 L C 0.368 177.308 176.870 0.115 0.000 1.049 141 L CA -0.683 54.190 54.840 0.056 0.000 0.804 141 L CB 1.083 43.143 42.059 0.002 0.000 1.195 141 L HN 0.086 nan 8.230 nan 0.000 0.428 142 E N 1.251 121.527 120.200 0.127 0.000 2.392 142 E HA -0.073 4.277 4.350 -0.001 0.000 0.264 142 E C -0.922 175.819 176.600 0.234 0.000 1.024 142 E CA -0.048 56.449 56.400 0.161 0.000 0.903 142 E CB 0.733 30.508 29.700 0.125 0.000 0.963 142 E HN 0.336 nan 8.360 nan 0.000 0.432 143 Y N 4.917 125.286 120.300 0.115 0.000 2.623 143 Y HA 0.039 4.590 4.550 0.001 0.000 0.341 143 Y C -0.600 175.390 175.900 0.150 0.000 1.292 143 Y CA -0.184 58.000 58.100 0.140 0.000 1.840 143 Y CB -0.905 37.618 38.460 0.106 0.000 1.865 143 Y HN 0.483 nan 8.280 nan 0.000 0.440 144 N N 0.585 119.310 118.700 0.043 0.000 3.364 144 N HA 0.403 5.143 4.740 -0.001 0.000 0.294 144 N C -2.297 173.324 175.510 0.184 0.000 1.562 144 N CA -1.056 52.027 53.050 0.054 0.000 0.862 144 N CB 1.367 39.906 38.487 0.086 0.000 1.691 144 N HN 0.089 nan 8.380 nan 0.000 0.572 145 Y N -0.883 119.440 120.300 0.038 0.000 2.474 145 Y HA 0.421 4.969 4.550 -0.004 0.000 0.326 145 Y C -1.524 174.407 175.900 0.052 0.000 1.160 145 Y CA -0.780 57.373 58.100 0.088 0.000 1.056 145 Y CB 1.682 40.196 38.460 0.090 0.000 1.330 145 Y HN 0.572 nan 8.280 nan 0.000 0.447 146 N N 2.007 120.679 118.700 -0.048 0.000 2.508 146 N HA 0.342 5.082 4.740 -0.001 0.000 0.285 146 N C -0.770 174.625 175.510 -0.191 0.000 1.144 146 N CA -0.336 52.627 53.050 -0.144 0.000 0.978 146 N CB 1.726 40.025 38.487 -0.314 0.000 1.180 146 N HN 0.485 nan 8.380 nan 0.000 0.484 147 S N 0.215 115.783 115.700 -0.220 0.000 2.592 147 S HA 0.283 4.753 4.470 -0.001 0.000 0.271 147 S C -0.624 173.752 174.600 -0.373 0.000 1.326 147 S CA -0.167 57.951 58.200 -0.137 0.000 1.024 147 S CB 0.208 63.390 63.200 -0.030 0.000 0.921 147 S HN 0.487 nan 8.310 nan 0.000 0.527 148 H N 0.305 119.426 119.070 0.084 0.000 3.087 148 H HA 0.269 4.830 4.556 0.007 0.000 0.348 148 H C -0.826 174.494 175.328 -0.012 0.000 1.092 148 H CA -0.602 55.461 56.048 0.024 0.000 1.285 148 H CB 1.013 30.778 29.762 0.005 0.000 1.875 148 H HN 0.581 nan 8.280 nan 0.000 0.512 149 N N 1.489 120.196 118.700 0.012 0.000 2.529 149 N HA 0.344 5.084 4.740 -0.001 0.000 0.278 149 N C -0.960 174.314 175.510 -0.394 0.000 1.146 149 N CA -0.407 52.509 53.050 -0.224 0.000 0.980 149 N CB 1.572 39.711 38.487 -0.581 0.000 1.124 149 N HN 0.044 nan 8.380 nan 0.000 0.458 150 V N 3.156 122.765 119.914 -0.507 0.000 2.409 150 V HA 0.240 4.360 4.120 -0.001 0.000 0.291 150 V C -1.044 174.743 176.094 -0.512 0.000 1.020 150 V CA -0.648 61.334 62.300 -0.529 0.000 0.848 150 V CB 0.376 31.869 31.823 -0.549 0.000 0.990 150 V HN 0.548 nan 8.190 nan 0.000 0.430 151 Y N 5.098 125.405 120.300 0.012 0.000 2.341 151 Y HA 0.576 5.122 4.550 -0.007 0.000 0.340 151 Y C 0.321 176.211 175.900 -0.017 0.000 0.997 151 Y CA -0.538 57.576 58.100 0.023 0.000 1.149 151 Y CB 0.949 39.425 38.460 0.026 0.000 1.171 151 Y HN 0.436 nan 8.280 nan 0.000 0.494 152 I N 5.950 126.501 120.570 -0.032 0.000 2.336 152 I HA 0.392 4.561 4.170 -0.001 0.000 0.292 152 I C -0.158 175.921 176.117 -0.064 0.000 0.991 152 I CA -0.561 60.675 61.300 -0.106 0.000 1.227 152 I CB 0.799 38.613 38.000 -0.311 0.000 1.366 152 I HN 0.579 nan 8.210 nan 0.000 0.466 153 M N 4.605 124.192 119.600 -0.020 0.000 2.644 153 M HA 0.782 5.261 4.480 -0.001 0.000 0.304 153 M C -0.518 175.750 176.300 -0.052 0.000 1.215 153 M CA -0.890 54.403 55.300 -0.012 0.000 0.871 153 M CB 1.912 34.520 32.600 0.013 0.000 1.740 153 M HN 0.467 nan 8.290 nan 0.000 0.464 154 A N 0.821 123.621 122.820 -0.035 0.000 2.483 154 A HA 0.217 4.536 4.320 -0.001 0.000 0.238 154 A C -0.353 177.195 177.584 -0.060 0.000 1.070 154 A CA 0.137 52.136 52.037 -0.062 0.000 0.770 154 A CB -0.043 18.946 19.000 -0.018 0.000 1.008 154 A HN 0.839 nan 8.150 nan 0.000 0.497 155 D N 1.238 121.584 120.400 -0.089 0.000 2.502 155 D HA 0.204 4.843 4.640 -0.001 0.000 0.301 155 D C 0.861 177.135 176.300 -0.042 0.000 1.202 155 D CA -0.254 53.711 54.000 -0.059 0.000 0.878 155 D CB 0.300 41.055 40.800 -0.076 0.000 1.062 155 D HN 0.607 nan 8.370 nan 0.000 0.499 156 K N 0.362 120.750 120.400 -0.020 0.000 2.147 156 K HA -0.169 4.150 4.320 -0.001 0.000 0.205 156 K C 1.456 178.059 176.600 0.005 0.000 1.049 156 K CA 0.980 57.265 56.287 -0.003 0.000 0.936 156 K CB 0.178 32.681 32.500 0.006 0.000 0.722 156 K HN 0.240 nan 8.250 nan 0.000 0.446 157 Q N 1.091 120.894 119.800 0.004 0.000 2.291 157 Q HA -0.046 4.294 4.340 -0.001 0.000 0.205 157 Q C 0.948 176.956 176.000 0.012 0.000 0.970 157 Q CA 1.099 56.908 55.803 0.009 0.000 0.876 157 Q CB 0.105 28.848 28.738 0.009 0.000 0.935 157 Q HN 0.254 nan 8.270 nan 0.000 0.455 158 K N -0.003 120.401 120.400 0.007 0.000 2.414 158 K HA 0.126 4.445 4.320 -0.001 0.000 0.204 158 K C -0.148 176.465 176.600 0.022 0.000 1.026 158 K CA -0.155 56.141 56.287 0.014 0.000 1.108 158 K CB 0.505 33.010 32.500 0.009 0.000 0.855 158 K HN 0.030 nan 8.250 nan 0.000 0.517 159 N N 0.926 119.639 118.700 0.023 0.000 2.725 159 N HA -0.177 4.562 4.740 -0.001 0.000 0.249 159 N C -0.476 175.074 175.510 0.067 0.000 1.103 159 N CA 1.146 54.227 53.050 0.052 0.000 0.707 159 N CB -0.860 37.672 38.487 0.074 0.000 1.043 159 N HN 0.513 nan 8.380 nan 0.000 0.553 160 G N -1.156 107.607 108.800 -0.061 0.000 2.911 160 G HA2 0.733 4.692 3.960 -0.001 0.000 0.299 160 G HA3 0.733 4.692 3.960 -0.001 0.000 0.299 160 G C -0.562 174.038 174.900 -0.500 0.000 1.283 160 G CA -0.331 44.599 45.100 -0.283 0.000 0.805 160 G HN 0.593 nan 8.290 nan 0.000 0.548 161 I N -2.984 117.185 120.570 -0.669 0.000 3.002 161 I HA 0.823 4.992 4.170 -0.001 0.000 0.310 161 I C -1.076 174.905 176.117 -0.227 0.000 1.087 161 I CA -1.201 59.806 61.300 -0.488 0.000 1.017 161 I CB 2.612 40.180 38.000 -0.720 0.000 1.226 161 I HN 0.233 nan 8.210 nan 0.000 0.443 162 K N 2.553 122.886 120.400 -0.111 0.000 2.324 162 K HA 0.783 5.102 4.320 -0.001 0.000 0.253 162 K C -1.619 175.003 176.600 0.037 0.000 0.932 162 K CA -0.836 55.447 56.287 -0.006 0.000 0.799 162 K CB 2.795 35.307 32.500 0.020 0.000 1.154 162 K HN 0.501 nan 8.250 nan 0.000 0.425 163 V N 2.361 122.337 119.914 0.104 0.000 2.686 163 V HA 0.399 4.518 4.120 -0.001 0.000 0.306 163 V C -0.768 175.448 176.094 0.202 0.000 1.065 163 V CA -0.988 61.415 62.300 0.173 0.000 0.894 163 V CB 1.928 33.884 31.823 0.222 0.000 1.004 163 V HN 0.805 nan 8.190 nan 0.000 0.424 164 N N 3.753 122.588 118.700 0.226 0.000 2.310 164 N HA 0.751 5.491 4.740 -0.001 0.000 0.292 164 N C -1.758 173.890 175.510 0.231 0.000 1.049 164 N CA -0.195 52.886 53.050 0.052 0.000 0.849 164 N CB 2.848 41.330 38.487 -0.009 0.000 1.532 164 N HN 0.670 nan 8.380 nan 0.000 0.479 165 F N 0.071 119.920 119.950 -0.168 0.000 2.769 165 F HA 0.485 5.011 4.527 -0.001 0.000 0.313 165 F C -1.903 173.789 175.800 -0.179 0.000 1.146 165 F CA -1.048 56.881 58.000 -0.119 0.000 0.934 165 F CB 0.785 39.713 39.000 -0.120 0.000 1.283 165 F HN 0.089 nan 8.300 nan 0.000 0.443 166 K N 2.892 123.283 120.400 -0.016 0.000 2.221 166 K HA 0.690 5.009 4.320 -0.001 0.000 0.258 166 K C -1.332 175.130 176.600 -0.229 0.000 0.944 166 K CA -0.915 55.289 56.287 -0.139 0.000 0.823 166 K CB 2.358 34.817 32.500 -0.068 0.000 1.113 166 K HN 0.469 nan 8.250 nan 0.000 0.431 167 I N 2.790 123.153 120.570 -0.344 0.000 2.441 167 I HA 0.341 4.511 4.170 -0.001 0.000 0.295 167 I C -0.150 175.740 176.117 -0.378 0.000 0.994 167 I CA -0.787 60.134 61.300 -0.631 0.000 1.144 167 I CB 1.619 39.243 38.000 -0.626 0.000 1.314 167 I HN 0.494 nan 8.210 nan 0.000 0.445 168 R N 4.906 125.282 120.500 -0.207 0.000 2.310 168 R HA 0.382 4.721 4.340 -0.001 0.000 0.324 168 R C -0.665 175.502 176.300 -0.222 0.000 0.955 168 R CA -0.635 55.392 56.100 -0.122 0.000 0.830 168 R CB 1.104 31.406 30.300 0.003 0.000 1.154 168 R HN 0.460 nan 8.270 nan 0.000 0.458 169 H N 2.063 121.126 119.070 -0.011 0.000 2.562 169 H HA 0.161 4.718 4.556 0.001 0.000 0.314 169 H C -0.130 175.202 175.328 0.006 0.000 1.079 169 H CA -0.540 55.490 56.048 -0.030 0.000 1.349 169 H CB 0.949 30.738 29.762 0.045 0.000 1.432 169 H HN 0.358 nan 8.280 nan 0.000 0.479 170 N N 3.306 122.068 118.700 0.103 0.000 2.483 170 N HA 0.084 4.823 4.740 -0.001 0.000 0.264 170 N C 0.385 175.951 175.510 0.093 0.000 1.197 170 N CA 0.088 53.185 53.050 0.080 0.000 0.927 170 N CB 0.872 39.395 38.487 0.060 0.000 1.065 170 N HN 0.453 nan 8.380 nan 0.000 0.461 171 I N 1.081 121.696 120.570 0.074 0.000 2.664 171 I HA 0.068 4.238 4.170 -0.001 0.000 0.308 171 I C 1.808 177.958 176.117 0.056 0.000 0.984 171 I CA -0.584 60.754 61.300 0.064 0.000 1.213 171 I CB 1.163 39.195 38.000 0.054 0.000 1.379 171 I HN 0.574 nan 8.210 nan 0.000 0.501 172 E N 1.965 122.197 120.200 0.052 0.000 2.268 172 E HA -0.226 4.124 4.350 -0.001 0.000 0.195 172 E C 0.644 177.267 176.600 0.038 0.000 0.995 172 E CA 1.095 57.525 56.400 0.049 0.000 0.836 172 E CB -0.301 29.427 29.700 0.047 0.000 0.763 172 E HN 0.757 nan 8.360 nan 0.000 0.491 173 D N 0.346 120.766 120.400 0.034 0.000 2.363 173 D HA 0.010 4.650 4.640 -0.001 0.000 0.226 173 D C 1.405 177.722 176.300 0.027 0.000 1.020 173 D CA 0.813 54.830 54.000 0.028 0.000 0.892 173 D CB 0.214 41.029 40.800 0.024 0.000 0.900 173 D HN 0.363 nan 8.370 nan 0.000 0.531 174 G N -0.908 107.911 108.800 0.032 0.000 2.194 174 G HA2 -0.286 3.673 3.960 -0.001 0.000 0.236 174 G HA3 -0.286 3.673 3.960 -0.001 0.000 0.236 174 G C 0.502 175.419 174.900 0.028 0.000 0.987 174 G CA 0.383 45.500 45.100 0.029 0.000 0.635 174 G HN 0.625 nan 8.290 nan 0.000 0.520 175 S N -0.906 114.812 115.700 0.031 0.000 2.598 175 S HA 0.764 5.233 4.470 -0.001 0.000 0.267 175 S C 0.545 175.169 174.600 0.040 0.000 1.189 175 S CA 0.503 58.721 58.200 0.031 0.000 1.010 175 S CB 1.079 64.297 63.200 0.030 0.000 1.084 175 S HN 1.682 nan 8.310 nan 0.000 0.541 176 V N 0.692 120.631 119.914 0.042 0.000 2.789 176 V HA 0.717 4.836 4.120 -0.001 0.000 0.311 176 V C -1.145 174.993 176.094 0.073 0.000 1.073 176 V CA -0.978 61.355 62.300 0.055 0.000 0.921 176 V CB 1.481 33.326 31.823 0.036 0.000 1.009 176 V HN 0.752 nan 8.190 nan 0.000 0.426 177 Q N 3.255 123.123 119.800 0.115 0.000 2.398 177 Q HA 0.616 4.955 4.340 -0.001 0.000 0.251 177 Q C -1.040 175.065 176.000 0.175 0.000 0.999 177 Q CA -0.261 55.640 55.803 0.163 0.000 0.874 177 Q CB 1.026 29.895 28.738 0.220 0.000 1.215 177 Q HN 0.856 nan 8.270 nan 0.000 0.470 178 L N 2.628 123.918 121.223 0.111 0.000 2.416 178 L HA 0.607 4.947 4.340 -0.001 0.000 0.272 178 L C 0.008 176.904 176.870 0.042 0.000 1.161 178 L CA -0.433 54.435 54.840 0.045 0.000 0.845 178 L CB 0.893 42.962 42.059 0.017 0.000 1.119 178 L HN 0.734 nan 8.230 nan 0.000 0.464 179 A N 2.658 125.431 122.820 -0.078 0.000 2.466 179 A HA 0.313 4.632 4.320 -0.001 0.000 0.291 179 A C -0.875 176.580 177.584 -0.214 0.000 1.234 179 A CA -0.610 51.231 52.037 -0.326 0.000 0.752 179 A CB 0.453 19.252 19.000 -0.335 0.000 1.153 179 A HN 0.660 nan 8.150 nan 0.000 0.458 180 D N 1.757 122.038 120.400 -0.198 0.000 2.316 180 D HA 0.272 4.912 4.640 -0.001 0.000 0.245 180 D C -0.783 175.401 176.300 -0.193 0.000 1.171 180 D CA 0.340 54.275 54.000 -0.109 0.000 0.856 180 D CB 0.492 41.353 40.800 0.102 0.000 1.090 180 D HN 0.585 nan 8.370 nan 0.000 0.476 181 H N 2.376 121.053 119.070 -0.656 0.000 2.488 181 H HA 0.272 4.829 4.556 0.001 0.000 0.322 181 H C -0.734 174.142 175.328 -0.754 0.000 1.078 181 H CA -0.193 55.400 56.048 -0.758 0.000 1.260 181 H CB 0.557 29.398 29.762 -1.534 0.000 1.425 181 H HN 0.294 nan 8.280 nan 0.000 0.471 182 Y N 1.558 121.803 120.300 -0.092 0.000 2.352 182 Y HA 0.351 4.902 4.550 0.001 0.000 0.339 182 Y C 0.159 176.073 175.900 0.024 0.000 0.992 182 Y CA -0.638 57.468 58.100 0.011 0.000 1.100 182 Y CB 1.604 40.116 38.460 0.087 0.000 1.192 182 Y HN 0.544 nan 8.280 nan 0.000 0.458 183 Q N 2.690 122.593 119.800 0.171 0.000 2.379 183 Q HA 0.530 4.870 4.340 -0.001 0.000 0.278 183 Q C -1.908 174.175 176.000 0.138 0.000 1.068 183 Q CA -0.948 54.957 55.803 0.169 0.000 0.816 183 Q CB 2.552 31.428 28.738 0.230 0.000 1.387 183 Q HN 0.810 nan 8.270 nan 0.000 0.413 184 Q N 1.878 121.749 119.800 0.118 0.000 2.305 184 Q HA 0.494 4.833 4.340 -0.001 0.000 0.271 184 Q C -1.816 174.232 176.000 0.080 0.000 1.046 184 Q CA -0.571 55.273 55.803 0.069 0.000 0.798 184 Q CB 1.929 30.708 28.738 0.068 0.000 1.286 184 Q HN 0.644 nan 8.270 nan 0.000 0.435 185 N N 0.689 119.388 118.700 -0.002 0.000 2.238 185 N HA 0.661 5.401 4.740 -0.001 0.000 0.302 185 N C -1.690 173.828 175.510 0.014 0.000 1.072 185 N CA -0.543 52.536 53.050 0.049 0.000 0.792 185 N CB 2.281 40.756 38.487 -0.019 0.000 1.425 185 N HN 0.542 nan 8.380 nan 0.000 0.478 186 T N -2.124 112.566 114.554 0.227 0.000 2.952 186 T HA 0.549 4.898 4.350 -0.001 0.000 0.305 186 T C -3.146 171.782 174.700 0.380 0.000 1.064 186 T CA -1.861 60.390 62.100 0.252 0.000 1.008 186 T CB 2.228 71.183 68.868 0.144 0.000 1.078 186 T HN 0.178 nan 8.240 nan 0.000 0.459 187 P HA 0.261 nan 4.420 nan 0.000 0.269 187 P C 0.604 178.012 177.300 0.180 0.000 1.209 187 P CA -0.419 62.834 63.100 0.254 0.000 0.776 187 P CB 1.103 32.889 31.700 0.144 0.000 0.876 188 I N 0.921 121.580 120.570 0.148 0.000 2.333 188 I HA -0.027 4.143 4.170 -0.001 0.000 0.246 188 I C 1.735 177.898 176.117 0.076 0.000 1.106 188 I CA 0.933 62.296 61.300 0.105 0.000 1.411 188 I CB -0.623 37.427 38.000 0.084 0.000 1.082 188 I HN 0.444 nan 8.210 nan 0.000 0.420 189 G N -0.209 108.630 108.800 0.065 0.000 2.634 189 G HA2 -0.056 3.904 3.960 -0.001 0.000 0.255 189 G HA3 -0.056 3.904 3.960 -0.001 0.000 0.255 189 G C -0.023 174.904 174.900 0.046 0.000 1.205 189 G CA -0.036 45.092 45.100 0.046 0.000 0.884 189 G HN 0.158 nan 8.290 nan 0.000 0.549 190 D N -1.184 119.236 120.400 0.034 0.000 2.369 190 D HA 0.180 4.820 4.640 -0.001 0.000 0.211 190 D C 1.427 177.741 176.300 0.025 0.000 1.077 190 D CA 0.282 54.301 54.000 0.032 0.000 0.842 190 D CB -0.126 40.689 40.800 0.026 0.000 0.947 190 D HN 0.465 nan 8.370 nan 0.000 0.509 191 G N 0.472 109.284 108.800 0.019 0.000 2.580 191 G HA2 0.448 4.408 3.960 -0.001 0.000 0.278 191 G HA3 0.448 4.408 3.960 -0.001 0.000 0.278 191 G C -2.163 172.741 174.900 0.008 0.000 1.212 191 G CA -0.914 44.191 45.100 0.010 0.000 0.939 191 G HN 0.070 nan 8.290 nan 0.000 0.513 192 P HA 0.332 nan 4.420 nan 0.000 0.269 192 P C -0.217 177.072 177.300 -0.018 0.000 1.215 192 P CA -0.255 62.845 63.100 -0.000 0.000 0.780 192 P CB 1.168 32.864 31.700 -0.007 0.000 0.898 193 V N -0.784 119.125 119.914 -0.008 0.000 3.078 193 V HA 0.488 4.608 4.120 -0.001 0.000 0.311 193 V C -0.478 175.613 176.094 -0.005 0.000 1.138 193 V CA -1.273 61.000 62.300 -0.044 0.000 1.007 193 V CB 1.726 33.527 31.823 -0.037 0.000 1.045 193 V HN 0.261 nan 8.190 nan 0.000 0.432 194 L N 3.115 124.312 121.223 -0.042 0.000 2.369 194 L HA 0.417 4.756 4.340 -0.001 0.000 0.279 194 L C -0.448 176.488 176.870 0.109 0.000 1.108 194 L CA -0.063 54.771 54.840 -0.009 0.000 0.852 194 L CB 0.601 42.605 42.059 -0.092 0.000 1.169 194 L HN 0.498 nan 8.230 nan 0.000 0.452 195 L N 6.548 127.830 121.223 0.099 0.000 2.272 195 L HA 0.475 4.814 4.340 -0.001 0.000 0.289 195 L C -1.959 174.990 176.870 0.133 0.000 1.032 195 L CA -1.807 53.097 54.840 0.106 0.000 0.810 195 L CB 1.462 43.561 42.059 0.067 0.000 1.205 195 L HN 0.408 nan 8.230 nan 0.000 0.422 196 P HA 0.231 nan 4.420 nan 0.000 0.284 196 P C -1.010 176.364 177.300 0.123 0.000 1.258 196 P CA -0.659 62.599 63.100 0.265 0.000 0.824 196 P CB 1.142 33.041 31.700 0.331 0.000 1.038 197 D N 0.912 121.262 120.400 -0.084 0.000 2.378 197 D HA 0.035 4.674 4.640 -0.001 0.000 0.238 197 D C 0.354 176.664 176.300 0.017 0.000 1.180 197 D CA 0.433 54.344 54.000 -0.149 0.000 0.895 197 D CB 0.028 40.606 40.800 -0.370 0.000 1.192 197 D HN 0.259 nan 8.370 nan 0.000 0.438 198 N N 2.086 120.813 118.700 0.045 0.000 2.412 198 N HA 0.024 4.763 4.740 -0.001 0.000 0.258 198 N C 0.262 175.882 175.510 0.182 0.000 1.236 198 N CA 0.531 53.641 53.050 0.099 0.000 0.882 198 N CB 0.203 38.739 38.487 0.082 0.000 1.066 198 N HN 0.491 nan 8.380 nan 0.000 0.465 199 H N -0.687 118.426 119.070 0.071 0.000 2.950 199 H HA 0.430 4.984 4.556 -0.003 0.000 0.272 199 H C -1.212 174.196 175.328 0.132 0.000 1.495 199 H CA -0.845 55.234 56.048 0.052 0.000 1.183 199 H CB 0.741 30.463 29.762 -0.067 0.000 1.867 199 H HN 0.512 nan 8.280 nan 0.000 0.597 200 Y N -0.483 119.786 120.300 -0.051 0.000 2.609 200 Y HA 0.713 5.262 4.550 -0.002 0.000 0.342 200 Y C -1.687 174.105 175.900 -0.181 0.000 1.058 200 Y CA -1.459 56.472 58.100 -0.280 0.000 1.055 200 Y CB 1.563 39.712 38.460 -0.518 0.000 1.292 200 Y HN 0.508 nan 8.280 nan 0.000 0.476 201 L N 2.409 123.594 121.223 -0.064 0.000 2.329 201 L HA 0.582 4.921 4.340 -0.001 0.000 0.279 201 L C -0.608 176.298 176.870 0.061 0.000 1.014 201 L CA -0.941 53.843 54.840 -0.094 0.000 0.814 201 L CB 2.143 44.170 42.059 -0.053 0.000 1.257 201 L HN 0.742 nan 8.230 nan 0.000 0.424 202 S N 1.783 117.482 115.700 -0.002 0.000 2.442 202 S HA 0.573 5.043 4.470 -0.001 0.000 0.297 202 S C -1.048 173.544 174.600 -0.014 0.000 1.131 202 S CA -0.402 57.851 58.200 0.088 0.000 1.092 202 S CB 0.701 63.972 63.200 0.118 0.000 0.998 202 S HN 0.246 nan 8.310 nan 0.000 0.478 203 Y N 1.714 122.017 120.300 0.005 0.000 2.393 203 Y HA 0.478 5.025 4.550 -0.005 0.000 0.341 203 Y C 0.150 176.093 175.900 0.072 0.000 0.988 203 Y CA -0.674 57.442 58.100 0.026 0.000 1.078 203 Y CB 1.671 40.129 38.460 -0.003 0.000 1.203 203 Y HN 0.531 nan 8.280 nan 0.000 0.453 204 Q N 1.519 121.459 119.800 0.232 0.000 2.337 204 Q HA 0.699 5.039 4.340 -0.001 0.000 0.270 204 Q C -1.368 174.764 176.000 0.220 0.000 1.043 204 Q CA -0.759 55.174 55.803 0.216 0.000 0.794 204 Q CB 2.379 31.236 28.738 0.199 0.000 1.281 204 Q HN 0.551 nan 8.270 nan 0.000 0.446 205 S N 0.892 116.703 115.700 0.185 0.000 2.557 205 S HA 0.873 5.343 4.470 -0.001 0.000 0.291 205 S C -1.378 173.279 174.600 0.096 0.000 1.116 205 S CA -0.823 57.426 58.200 0.081 0.000 0.992 205 S CB 1.736 64.850 63.200 -0.143 0.000 1.028 205 S HN 0.636 nan 8.310 nan 0.000 0.484 206 A N 3.303 126.159 122.820 0.061 0.000 2.343 206 A HA 0.839 5.158 4.320 -0.001 0.000 0.316 206 A C -1.012 176.571 177.584 -0.002 0.000 1.104 206 A CA -0.651 51.419 52.037 0.055 0.000 0.768 206 A CB 0.697 19.748 19.000 0.086 0.000 1.213 206 A HN 0.781 nan 8.150 nan 0.000 0.456 207 L N 2.168 123.355 121.223 -0.060 0.000 2.346 207 L HA 0.787 5.126 4.340 -0.001 0.000 0.274 207 L C 0.388 177.228 176.870 -0.050 0.000 1.007 207 L CA -0.456 54.279 54.840 -0.175 0.000 0.818 207 L CB 2.074 43.784 42.059 -0.581 0.000 1.284 207 L HN 0.974 nan 8.230 nan 0.000 0.424 208 S N 1.395 117.155 115.700 0.100 0.000 2.752 208 S HA 0.679 5.148 4.470 -0.001 0.000 0.284 208 S C -1.489 173.240 174.600 0.215 0.000 1.189 208 S CA -1.096 57.234 58.200 0.217 0.000 0.835 208 S CB 2.614 65.881 63.200 0.111 0.000 1.192 208 S HN 0.400 nan 8.310 nan 0.000 0.506 209 K N 1.094 121.577 120.400 0.138 0.000 2.422 209 K HA 0.447 4.766 4.320 -0.001 0.000 0.251 209 K C -1.821 174.918 176.600 0.231 0.000 0.933 209 K CA -0.462 55.886 56.287 0.102 0.000 0.798 209 K CB 1.937 34.403 32.500 -0.057 0.000 1.238 209 K HN 0.810 nan 8.250 nan 0.000 0.428 210 D N 4.053 124.729 120.400 0.461 0.000 2.336 210 D HA 0.109 4.748 4.640 -0.001 0.000 0.249 210 D C -1.366 174.966 176.300 0.052 0.000 1.213 210 D CA -1.992 52.067 54.000 0.099 0.000 0.870 210 D CB 1.166 41.892 40.800 -0.123 0.000 1.076 210 D HN 0.102 nan 8.370 nan 0.000 0.483 211 P HA -0.097 nan 4.420 nan 0.000 0.225 211 P C 0.317 177.614 177.300 -0.006 0.000 1.148 211 P CA 0.652 63.766 63.100 0.022 0.000 0.779 211 P CB 0.415 32.123 31.700 0.014 0.000 0.780 212 N N -0.263 118.414 118.700 -0.038 0.000 2.270 212 N HA 0.019 4.758 4.740 -0.001 0.000 0.198 212 N C 0.245 175.703 175.510 -0.087 0.000 1.117 212 N CA 0.256 53.275 53.050 -0.053 0.000 0.845 212 N CB 0.180 38.633 38.487 -0.056 0.000 0.980 212 N HN 0.234 nan 8.380 nan 0.000 0.486 213 E N 1.231 121.350 120.200 -0.135 0.000 2.134 213 E HA 0.187 4.537 4.350 -0.001 0.000 0.278 213 E C 0.596 177.140 176.600 -0.093 0.000 0.959 213 E CA -0.318 55.945 56.400 -0.229 0.000 0.783 213 E CB 0.771 30.062 29.700 -0.683 0.000 1.095 213 E HN -0.178 nan 8.360 nan 0.000 0.399 214 K N 3.471 123.840 120.400 -0.052 0.000 2.314 214 K HA 0.147 4.466 4.320 -0.001 0.000 0.198 214 K C 0.332 176.961 176.600 0.049 0.000 1.045 214 K CA 0.294 56.586 56.287 0.008 0.000 0.988 214 K CB 0.198 32.700 32.500 0.002 0.000 0.783 214 K HN 0.391 nan 8.250 nan 0.000 0.484 215 R N 1.397 121.923 120.500 0.044 0.000 2.583 215 R HA 0.088 4.428 4.340 -0.001 0.000 0.268 215 R C -0.065 176.372 176.300 0.227 0.000 1.101 215 R CA -0.583 55.581 56.100 0.106 0.000 1.180 215 R CB 0.305 30.656 30.300 0.084 0.000 1.128 215 R HN -0.085 nan 8.270 nan 0.000 0.568 216 D N 1.355 121.909 120.400 0.257 0.000 2.348 216 D HA 0.057 4.696 4.640 -0.001 0.000 0.253 216 D C -0.603 176.003 176.300 0.509 0.000 1.161 216 D CA 0.468 54.686 54.000 0.362 0.000 0.876 216 D CB 0.397 41.402 40.800 0.342 0.000 1.160 216 D HN 0.534 nan 8.370 nan 0.000 0.459 217 H N 1.611 120.731 119.070 0.082 0.000 2.948 217 H HA 0.511 5.066 4.556 -0.001 0.000 0.315 217 H C -1.721 172.951 175.328 -1.093 0.000 1.360 217 H CA -1.089 54.703 56.048 -0.427 0.000 1.125 217 H CB 0.917 30.565 29.762 -0.190 0.000 1.844 217 H HN 0.431 nan 8.280 nan 0.000 0.529 218 M N 2.206 121.207 119.600 -1.000 0.000 2.322 218 M HA 0.417 4.896 4.480 -0.001 0.000 0.286 218 M C -2.081 174.168 176.300 -0.084 0.000 1.111 218 M CA -0.779 54.151 55.300 -0.618 0.000 0.941 218 M CB 2.167 34.366 32.600 -0.670 0.000 1.671 218 M HN 0.389 nan 8.290 nan 0.000 0.470 219 V N 5.211 125.135 119.914 0.017 0.000 2.394 219 V HA 0.535 4.655 4.120 -0.001 0.000 0.282 219 V C -0.915 175.206 176.094 0.045 0.000 1.031 219 V CA -0.697 61.623 62.300 0.032 0.000 0.881 219 V CB 1.447 33.298 31.823 0.047 0.000 0.982 219 V HN 0.728 nan 8.190 nan 0.000 0.451 220 L N 6.851 128.104 121.223 0.050 0.000 2.356 220 L HA 0.744 5.084 4.340 -0.001 0.000 0.277 220 L C -1.114 175.748 176.870 -0.015 0.000 0.996 220 L CA -0.468 54.414 54.840 0.070 0.000 0.822 220 L CB 1.602 43.824 42.059 0.273 0.000 1.256 220 L HN 0.600 nan 8.230 nan 0.000 0.413 221 L N 4.682 125.885 121.223 -0.033 0.000 2.343 221 L HA 0.621 4.960 4.340 -0.001 0.000 0.278 221 L C -0.960 175.842 176.870 -0.113 0.000 0.996 221 L CA 0.134 54.911 54.840 -0.105 0.000 0.831 221 L CB 1.452 43.485 42.059 -0.043 0.000 1.232 221 L HN 0.720 nan 8.230 nan 0.000 0.413 222 E N 4.368 124.425 120.200 -0.239 0.000 2.238 222 E HA 0.474 4.823 4.350 -0.001 0.000 0.267 222 E C -1.673 174.670 176.600 -0.429 0.000 0.887 222 E CA -0.559 55.748 56.400 -0.156 0.000 0.769 222 E CB 2.210 31.895 29.700 -0.024 0.000 1.187 222 E HN 0.435 nan 8.360 nan 0.000 0.416 223 F N 1.136 121.071 119.950 -0.024 0.000 2.507 223 F HA 0.405 4.933 4.527 0.002 0.000 0.325 223 F C -0.404 175.287 175.800 -0.182 0.000 1.116 223 F CA -0.805 57.158 58.000 -0.062 0.000 0.930 223 F CB 1.742 40.728 39.000 -0.024 0.000 1.146 223 F HN 0.072 nan 8.300 nan 0.000 0.447 224 V N 2.168 122.016 119.914 -0.110 0.000 2.623 224 V HA 0.592 4.711 4.120 -0.001 0.000 0.304 224 V C -0.680 175.276 176.094 -0.230 0.000 1.054 224 V CA -0.643 61.414 62.300 -0.404 0.000 0.882 224 V CB 2.036 33.405 31.823 -0.756 0.000 1.002 224 V HN 0.782 nan 8.190 nan 0.000 0.424 225 T N 3.666 118.079 114.554 -0.235 0.000 2.879 225 T HA 0.689 5.039 4.350 -0.001 0.000 0.290 225 T C 0.149 174.651 174.700 -0.331 0.000 0.993 225 T CA -0.265 61.706 62.100 -0.215 0.000 0.975 225 T CB 1.726 70.522 68.868 -0.119 0.000 0.981 225 T HN 0.989 nan 8.240 nan 0.000 0.439 226 A N 2.560 125.074 122.820 -0.510 0.000 2.445 226 A HA 0.821 5.140 4.320 -0.001 0.000 0.242 226 A C 0.445 177.728 177.584 -0.502 0.000 1.075 226 A CA -0.098 51.550 52.037 -0.648 0.000 0.777 226 A CB 0.003 18.185 19.000 -1.363 0.000 1.013 226 A HN 1.235 nan 8.150 nan 0.000 0.493 227 A N -0.166 122.281 122.820 -0.622 0.000 2.515 227 A HA 0.805 5.124 4.320 -0.001 0.000 0.299 227 A C 0.643 177.850 177.584 -0.628 0.000 1.179 227 A CA -0.019 51.655 52.037 -0.605 0.000 0.656 227 A CB 0.071 18.679 19.000 -0.653 0.000 1.306 227 A HN 2.642 nan 8.150 nan 0.000 0.459 228 G N -1.419 107.202 108.800 -0.297 0.000 2.176 228 G HA2 -0.108 3.851 3.960 -0.001 0.000 0.232 228 G HA3 -0.108 3.851 3.960 -0.001 0.000 0.232 228 G C -0.070 174.880 174.900 0.082 0.000 0.986 228 G CA 0.259 45.363 45.100 0.008 0.000 0.643 228 G HN 1.106 nan 8.290 nan 0.000 0.522 229 I N 2.881 123.485 120.570 0.056 0.000 2.697 229 I HA 0.262 4.431 4.170 -0.001 0.000 0.279 229 I C 1.231 177.481 176.117 0.222 0.000 1.171 229 I CA -0.013 61.350 61.300 0.106 0.000 1.135 229 I CB 0.772 38.799 38.000 0.045 0.000 1.445 229 I HN 0.283 nan 8.210 nan 0.000 0.541 230 T N 0.000 114.635 114.554 0.135 0.000 3.816 230 T HA 0.000 4.349 4.350 -0.001 0.000 0.228 230 T CA 0.000 62.130 62.100 0.051 0.000 1.349 230 T CB 0.000 68.883 68.868 0.026 0.000 0.612 230 T HN 0.000 nan 8.240 nan 0.000 0.658