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 3lfk_1_A DATA FIRST_RESID -1 DATA SEQUENCE SHMSAMAESK VLVKGTPFNK PVIKGKLENN YDMSQDEVSL LLFLKTHGGK DATA SEQUENCE IPLYRIKNET GLKDPESVLK NLMDYGFALE DKERLGEKIV LTSEGEFVAQ DATA SEQUENCE AIRVRDEELR LKEMKQKKNV NR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 S HA 0.000 nan 4.470 nan 0.000 0.327 -1 S C 0.000 174.613 174.600 0.022 0.000 1.055 -1 S CA 0.000 58.169 58.200 -0.051 0.000 1.107 -1 S CB 0.000 63.161 63.200 -0.065 0.000 0.593 0 H N 0.920 119.985 119.070 -0.008 0.000 2.343 0 H HA 0.266 4.822 4.556 0.000 0.000 0.303 0 H C 2.141 177.461 175.328 -0.012 0.000 1.068 0 H CA 1.537 57.579 56.048 -0.010 0.000 1.359 0 H CB -0.040 29.716 29.762 -0.010 0.000 1.402 0 H HN 0.360 nan 8.280 nan 0.000 0.515 1 M N 0.920 120.596 119.600 0.126 0.000 2.394 1 M HA -0.109 4.371 4.480 -0.000 0.000 0.264 1 M C 1.881 178.203 176.300 0.037 0.000 1.073 1 M CA 1.287 56.623 55.300 0.060 0.000 1.111 1 M CB 0.231 32.857 32.600 0.043 0.000 1.401 1 M HN 0.221 nan 8.290 nan 0.000 0.448 2 S N -0.418 115.304 115.700 0.037 0.000 2.496 2 S HA 0.166 4.636 4.470 -0.000 0.000 0.224 2 S C 1.753 176.368 174.600 0.024 0.000 0.996 2 S CA 0.417 58.631 58.200 0.023 0.000 0.927 2 S CB -0.302 62.907 63.200 0.015 0.000 0.774 2 S HN 0.502 nan 8.310 nan 0.000 0.524 3 A N 1.596 124.437 122.820 0.035 0.000 2.169 3 A HA 0.395 4.715 4.320 -0.000 0.000 0.212 3 A C 1.136 178.726 177.584 0.011 0.000 1.153 3 A CA 0.011 52.065 52.037 0.028 0.000 0.756 3 A CB -0.508 18.520 19.000 0.046 0.000 0.813 3 A HN 0.569 nan 8.150 nan 0.000 0.471 4 M N 0.181 119.785 119.600 0.006 0.000 2.240 4 M HA 0.431 4.911 4.480 -0.000 0.000 0.333 4 M C 0.547 176.842 176.300 -0.008 0.000 1.110 4 M CA -0.174 55.116 55.300 -0.016 0.000 1.173 4 M CB 0.419 33.007 32.600 -0.021 0.000 1.458 4 M HN 0.219 nan 8.290 nan 0.000 0.458 5 A N 1.599 124.405 122.820 -0.025 0.000 2.346 5 A HA 0.193 4.512 4.320 -0.000 0.000 0.252 5 A C 0.048 177.666 177.584 0.057 0.000 1.089 5 A CA -0.437 51.620 52.037 0.032 0.000 0.797 5 A CB 0.223 19.247 19.000 0.041 0.000 1.047 5 A HN 0.872 nan 8.150 nan 0.000 0.494 6 E N 0.662 120.918 120.200 0.093 0.000 2.373 6 E HA 0.261 4.611 4.350 -0.000 0.000 0.267 6 E C 0.216 176.862 176.600 0.076 0.000 1.032 6 E CA -0.104 56.333 56.400 0.062 0.000 0.889 6 E CB 0.558 30.283 29.700 0.042 0.000 0.984 6 E HN 0.644 nan 8.360 nan 0.000 0.425 7 S N 2.720 118.434 115.700 0.024 0.000 2.560 7 S HA 0.026 4.496 4.470 -0.000 0.000 0.284 7 S C 0.496 175.066 174.600 -0.050 0.000 1.327 7 S CA 0.057 58.249 58.200 -0.013 0.000 1.055 7 S CB 0.525 63.714 63.200 -0.019 0.000 0.868 7 S HN 0.555 nan 8.310 nan 0.000 0.506 8 K N 2.548 122.862 120.400 -0.144 0.000 2.358 8 K HA 0.206 4.526 4.320 -0.000 0.000 0.197 8 K C -0.661 175.934 176.600 -0.009 0.000 1.025 8 K CA -0.013 56.199 56.287 -0.126 0.000 1.104 8 K CB 0.709 33.050 32.500 -0.265 0.000 0.855 8 K HN 0.392 nan 8.250 nan 0.000 0.531 9 V N 2.638 122.547 119.914 -0.009 0.000 2.334 9 V HA 0.118 4.238 4.120 -0.000 0.000 0.267 9 V C 1.126 177.230 176.094 0.017 0.000 1.040 9 V CA -0.089 62.235 62.300 0.041 0.000 0.866 9 V CB 0.965 32.819 31.823 0.053 0.000 1.019 9 V HN 0.238 nan 8.190 nan 0.000 0.468 10 L N 4.748 125.981 121.223 0.018 0.000 2.102 10 L HA 0.181 4.521 4.340 -0.000 0.000 0.202 10 L C 0.215 177.087 176.870 0.004 0.000 1.076 10 L CA 1.016 55.863 54.840 0.012 0.000 0.761 10 L CB 0.313 42.383 42.059 0.018 0.000 0.921 10 L HN 0.433 nan 8.230 nan 0.000 0.444 11 V N 0.156 120.065 119.914 -0.008 0.000 2.612 11 V HA 0.222 4.342 4.120 -0.000 0.000 0.301 11 V C -0.509 175.558 176.094 -0.045 0.000 1.059 11 V CA -1.156 61.135 62.300 -0.016 0.000 0.886 11 V CB 1.722 33.537 31.823 -0.013 0.000 1.007 11 V HN 0.095 nan 8.190 nan 0.000 0.426 12 K N 2.275 122.654 120.400 -0.036 0.000 2.258 12 K HA 0.475 4.795 4.320 -0.000 0.000 0.264 12 K C 0.795 177.334 176.600 -0.100 0.000 1.007 12 K CA 0.013 56.265 56.287 -0.059 0.000 0.941 12 K CB 0.816 33.296 32.500 -0.034 0.000 0.966 12 K HN 0.897 nan 8.250 nan 0.000 0.480 13 G N 0.821 109.533 108.800 -0.146 0.000 2.483 13 G HA2 0.311 4.271 3.960 -0.000 0.000 0.248 13 G HA3 0.311 4.271 3.960 -0.000 0.000 0.248 13 G C -0.162 174.631 174.900 -0.179 0.000 1.248 13 G CA -0.138 44.852 45.100 -0.183 0.000 0.838 13 G HN 0.619 nan 8.290 nan 0.000 0.566 14 T N -1.018 113.387 114.554 -0.248 0.000 2.787 14 T HA 0.536 4.886 4.350 -0.000 0.000 0.297 14 T C -2.271 172.138 174.700 -0.486 0.000 1.221 14 T CA -1.177 60.681 62.100 -0.404 0.000 1.006 14 T CB 1.750 70.246 68.868 -0.620 0.000 1.328 14 T HN 0.121 nan 8.240 nan 0.000 0.509 15 P HA 0.036 nan 4.420 nan 0.000 0.218 15 P C 0.641 177.765 177.300 -0.294 0.000 1.146 15 P CA 1.014 63.874 63.100 -0.400 0.000 0.813 15 P CB -0.231 31.277 31.700 -0.321 0.000 0.778 16 F N -1.845 118.096 119.950 -0.016 0.000 2.639 16 F HA 0.360 4.887 4.527 -0.000 0.000 0.302 16 F C 0.320 176.108 175.800 -0.020 0.000 1.097 16 F CA -1.152 56.840 58.000 -0.014 0.000 1.294 16 F CB -0.814 38.180 39.000 -0.011 0.000 1.027 16 F HN -0.107 nan 8.300 nan 0.000 0.550 17 N N -0.120 118.590 118.700 0.017 0.000 2.710 17 N HA 0.185 4.925 4.740 -0.000 0.000 0.257 17 N C -1.700 173.761 175.510 -0.082 0.000 1.140 17 N CA -0.686 52.377 53.050 0.021 0.000 0.953 17 N CB 1.958 40.498 38.487 0.088 0.000 1.664 17 N HN -0.047 nan 8.380 nan 0.000 0.497 18 K N 1.353 121.700 120.400 -0.087 0.000 2.168 18 K HA 0.445 4.765 4.320 -0.000 0.000 0.258 18 K C -2.212 174.212 176.600 -0.294 0.000 1.010 18 K CA -1.239 54.932 56.287 -0.194 0.000 0.929 18 K CB 0.308 32.737 32.500 -0.118 0.000 0.998 18 K HN 0.425 nan 8.250 nan 0.000 0.479 19 P HA 0.049 nan 4.420 nan 0.000 0.272 19 P C -0.953 176.148 177.300 -0.331 0.000 1.223 19 P CA -0.317 62.516 63.100 -0.445 0.000 0.784 19 P CB 0.800 32.141 31.700 -0.599 0.000 0.923 20 V N 3.942 123.765 119.914 -0.152 0.000 2.384 20 V HA 0.304 4.424 4.120 -0.000 0.000 0.287 20 V C 0.380 176.470 176.094 -0.008 0.000 1.020 20 V CA -0.583 61.687 62.300 -0.050 0.000 0.850 20 V CB 1.268 33.084 31.823 -0.012 0.000 0.987 20 V HN 0.373 nan 8.190 nan 0.000 0.436 21 I N 4.113 124.716 120.570 0.056 0.000 2.441 21 I HA 0.459 4.629 4.170 -0.000 0.000 0.295 21 I C 0.361 176.574 176.117 0.159 0.000 0.994 21 I CA -0.979 60.380 61.300 0.098 0.000 1.144 21 I CB 1.832 39.848 38.000 0.027 0.000 1.314 21 I HN 0.538 nan 8.210 nan 0.000 0.445 22 K N 3.237 123.713 120.400 0.127 0.000 2.326 22 K HA 0.474 4.794 4.320 -0.000 0.000 0.275 22 K C 0.537 177.247 176.600 0.183 0.000 1.018 22 K CA 0.222 56.575 56.287 0.111 0.000 0.962 22 K CB 0.660 33.188 32.500 0.047 0.000 0.953 22 K HN 0.946 nan 8.250 nan 0.000 0.475 23 G N 1.948 110.832 108.800 0.140 0.000 2.685 23 G HA2 -0.217 3.742 3.960 -0.000 0.000 0.387 23 G HA3 -0.217 3.742 3.960 -0.000 0.000 0.387 23 G C -1.263 173.713 174.900 0.126 0.000 1.324 23 G CA -0.820 44.356 45.100 0.127 0.000 0.878 23 G HN 0.508 nan 8.290 nan 0.000 0.527 24 K N -0.534 119.830 120.400 -0.061 0.000 2.371 24 K HA 0.562 4.882 4.320 -0.000 0.000 0.251 24 K C 1.040 177.256 176.600 -0.639 0.000 0.934 24 K CA -0.889 55.267 56.287 -0.218 0.000 0.798 24 K CB 2.344 34.772 32.500 -0.120 0.000 1.204 24 K HN 0.478 nan 8.250 nan 0.000 0.427 25 L N 3.001 123.758 121.223 -0.775 0.000 2.081 25 L HA -0.224 4.116 4.340 -0.000 0.000 0.212 25 L C 1.959 178.578 176.870 -0.418 0.000 1.080 25 L CA 1.955 56.296 54.840 -0.831 0.000 0.754 25 L CB -0.383 41.463 42.059 -0.354 0.000 0.893 25 L HN 0.745 nan 8.230 nan 0.000 0.433 26 E N -0.997 119.048 120.200 -0.258 0.000 2.209 26 E HA -0.260 4.089 4.350 -0.000 0.000 0.196 26 E C 0.875 177.391 176.600 -0.140 0.000 0.993 26 E CA 1.368 57.675 56.400 -0.155 0.000 0.819 26 E CB -0.729 28.910 29.700 -0.102 0.000 0.745 26 E HN 0.556 nan 8.360 nan 0.000 0.477 27 N N 0.744 119.340 118.700 -0.175 0.000 2.401 27 N HA 0.030 4.770 4.740 -0.000 0.000 0.264 27 N C -0.693 174.749 175.510 -0.113 0.000 1.238 27 N CA -0.249 52.735 53.050 -0.110 0.000 0.889 27 N CB -0.183 38.259 38.487 -0.074 0.000 1.196 27 N HN -0.059 nan 8.380 nan 0.000 0.511 28 N N 0.976 119.567 118.700 -0.182 0.000 2.721 28 N HA -0.262 4.478 4.740 -0.000 0.000 0.249 28 N C -0.837 174.710 175.510 0.062 0.000 1.072 28 N CA 0.949 53.951 53.050 -0.080 0.000 0.710 28 N CB -1.710 36.797 38.487 0.034 0.000 0.993 28 N HN 0.507 nan 8.380 nan 0.000 0.547 29 Y N -1.695 118.615 120.300 0.016 0.000 3.491 29 Y HA -0.342 4.208 4.550 -0.000 0.000 0.215 29 Y C 0.669 176.552 175.900 -0.028 0.000 1.219 29 Y CA 0.874 58.987 58.100 0.021 0.000 1.485 29 Y CB -1.988 36.522 38.460 0.083 0.000 1.450 29 Y HN 0.342 nan 8.280 nan 0.000 0.603 30 D N -3.182 117.247 120.400 0.049 0.000 3.079 30 D HA -0.244 4.396 4.640 -0.000 0.000 0.214 30 D C 0.311 176.620 176.300 0.015 0.000 1.145 30 D CA 1.395 55.403 54.000 0.013 0.000 0.958 30 D CB -1.097 39.696 40.800 -0.012 0.000 1.117 30 D HN 0.531 nan 8.370 nan 0.000 0.416 31 M N 0.715 120.352 119.600 0.063 0.000 2.241 31 M HA 0.139 4.619 4.480 -0.000 0.000 0.335 31 M C 1.210 177.579 176.300 0.115 0.000 1.122 31 M CA 0.035 55.406 55.300 0.119 0.000 1.164 31 M CB 1.120 33.848 32.600 0.214 0.000 1.459 31 M HN -0.026 nan 8.290 nan 0.000 0.461 32 S N 0.678 116.459 115.700 0.135 0.000 2.645 32 S HA 0.118 4.588 4.470 -0.000 0.000 0.266 32 S C 0.511 175.166 174.600 0.092 0.000 1.258 32 S CA -0.800 57.457 58.200 0.095 0.000 0.990 32 S CB 1.216 64.469 63.200 0.088 0.000 0.967 32 S HN 0.719 nan 8.310 nan 0.000 0.556 33 Q N 1.283 121.122 119.800 0.065 0.000 2.170 33 Q HA -0.160 4.180 4.340 -0.000 0.000 0.203 33 Q C 1.452 177.490 176.000 0.063 0.000 0.976 33 Q CA 2.323 58.162 55.803 0.059 0.000 0.858 33 Q CB -0.692 28.070 28.738 0.041 0.000 0.907 33 Q HN 0.892 nan 8.270 nan 0.000 0.433 34 D N -0.328 120.107 120.400 0.058 0.000 2.144 34 D HA -0.211 4.428 4.640 -0.000 0.000 0.199 34 D C 1.318 177.660 176.300 0.070 0.000 0.984 34 D CA 1.589 55.617 54.000 0.048 0.000 0.834 34 D CB -0.500 40.319 40.800 0.032 0.000 0.955 34 D HN 0.506 nan 8.370 nan 0.000 0.465 35 E N 0.197 120.461 120.200 0.107 0.000 2.072 35 E HA -0.075 4.275 4.350 -0.000 0.000 0.191 35 E C 2.386 179.085 176.600 0.166 0.000 0.985 35 E CA 0.742 57.235 56.400 0.156 0.000 0.801 35 E CB 0.091 29.941 29.700 0.250 0.000 0.750 35 E HN 0.123 nan 8.360 nan 0.000 0.452 36 V N 0.853 120.854 119.914 0.146 0.000 2.295 36 V HA -0.257 3.862 4.120 -0.000 0.000 0.246 36 V C 2.246 178.406 176.094 0.109 0.000 1.049 36 V CA 1.849 64.226 62.300 0.127 0.000 1.024 36 V CB -0.466 31.417 31.823 0.100 0.000 0.648 36 V HN 0.205 nan 8.190 nan 0.000 0.447 37 S N 0.142 115.897 115.700 0.093 0.000 2.365 37 S HA -0.223 4.247 4.470 -0.000 0.000 0.225 37 S C 1.893 176.570 174.600 0.128 0.000 1.039 37 S CA 1.986 60.242 58.200 0.093 0.000 1.033 37 S CB -0.472 62.764 63.200 0.060 0.000 0.887 37 S HN 0.443 nan 8.310 nan 0.000 0.447 38 L N 1.384 122.671 121.223 0.107 0.000 2.056 38 L HA 0.046 4.386 4.340 -0.000 0.000 0.207 38 L C 2.056 179.047 176.870 0.200 0.000 1.078 38 L CA 1.367 56.283 54.840 0.126 0.000 0.749 38 L CB -0.739 41.361 42.059 0.067 0.000 0.901 38 L HN 0.272 nan 8.230 nan 0.000 0.433 39 L N -0.842 120.480 121.223 0.165 0.000 2.042 39 L HA -0.206 4.134 4.340 -0.000 0.000 0.210 39 L C 2.274 179.216 176.870 0.119 0.000 1.076 39 L CA 1.867 56.795 54.840 0.145 0.000 0.749 39 L CB -0.509 41.627 42.059 0.129 0.000 0.893 39 L HN 0.290 nan 8.230 nan 0.000 0.432 40 L N -1.898 119.396 121.223 0.118 0.000 2.156 40 L HA -0.188 4.152 4.340 -0.000 0.000 0.208 40 L C 2.425 179.366 176.870 0.119 0.000 1.095 40 L CA 1.127 56.016 54.840 0.082 0.000 0.770 40 L CB -0.658 41.442 42.059 0.068 0.000 0.914 40 L HN 0.320 nan 8.230 nan 0.000 0.439 41 F N 0.994 120.980 119.950 0.061 0.000 2.102 41 F HA -0.211 4.316 4.527 -0.000 0.000 0.298 41 F C 2.185 178.090 175.800 0.174 0.000 1.105 41 F CA 1.512 59.589 58.000 0.128 0.000 1.239 41 F CB -0.112 38.954 39.000 0.110 0.000 0.991 41 F HN -0.134 nan 8.300 nan 0.000 0.474 42 L N 0.133 121.494 121.223 0.231 0.000 2.046 42 L HA -0.216 4.124 4.340 -0.000 0.000 0.208 42 L C 2.457 179.320 176.870 -0.011 0.000 1.077 42 L CA 1.629 56.531 54.840 0.103 0.000 0.747 42 L CB -0.736 41.410 42.059 0.145 0.000 0.896 42 L HN 0.089 nan 8.230 nan 0.000 0.432 43 K N 0.022 120.412 120.400 -0.016 0.000 2.057 43 K HA -0.125 4.195 4.320 -0.000 0.000 0.207 43 K C 1.979 178.501 176.600 -0.131 0.000 1.049 43 K CA 1.740 57.992 56.287 -0.059 0.000 0.931 43 K CB -0.435 32.035 32.500 -0.050 0.000 0.714 43 K HN 0.079 nan 8.250 nan 0.000 0.440 44 T N 0.300 114.732 114.554 -0.203 0.000 2.881 44 T HA -0.081 4.269 4.350 -0.000 0.000 0.270 44 T C 0.421 174.772 174.700 -0.582 0.000 1.068 44 T CA 1.022 62.899 62.100 -0.373 0.000 1.131 44 T CB -0.261 68.342 68.868 -0.442 0.000 0.871 44 T HN 0.306 nan 8.240 nan 0.000 0.479 45 H N 0.139 119.029 119.070 -0.300 0.000 2.579 45 H HA 0.390 4.946 4.556 -0.000 0.000 0.289 45 H C 1.606 176.833 175.328 -0.168 0.000 1.270 45 H CA 0.202 56.083 56.048 -0.278 0.000 1.060 45 H CB -0.315 29.181 29.762 -0.443 0.000 1.554 45 H HN 0.465 nan 8.280 nan 0.000 0.515 46 G N 0.547 109.288 108.800 -0.097 0.000 2.168 46 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.263 46 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.263 46 G C 1.308 176.186 174.900 -0.036 0.000 0.977 46 G CA 0.474 45.539 45.100 -0.057 0.000 0.659 46 G HN 0.901 nan 8.290 nan 0.000 0.533 47 G N -0.982 107.799 108.800 -0.032 0.000 2.168 47 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.257 47 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.257 47 G C 0.094 174.996 174.900 0.003 0.000 0.997 47 G CA 1.537 46.632 45.100 -0.009 0.000 0.708 47 G HN 1.729 nan 8.290 nan 0.000 0.520 48 K N -0.619 119.780 120.400 -0.001 0.000 2.589 48 K HA 0.727 5.046 4.320 -0.000 0.000 0.253 48 K C -1.373 175.220 176.600 -0.013 0.000 0.974 48 K CA -0.884 55.402 56.287 -0.001 0.000 0.835 48 K CB 1.340 33.838 32.500 -0.004 0.000 1.272 48 K HN 0.481 nan 8.250 nan 0.000 0.444 49 I N 4.078 124.636 120.570 -0.020 0.000 2.882 49 I HA 0.428 4.598 4.170 -0.000 0.000 0.298 49 I C -2.790 173.273 176.117 -0.090 0.000 1.462 49 I CA -2.319 58.944 61.300 -0.060 0.000 1.000 49 I CB 2.648 40.610 38.000 -0.063 0.000 1.340 49 I HN 0.488 nan 8.210 nan 0.000 0.462 50 P HA 0.103 nan 4.420 nan 0.000 0.271 50 P C 0.304 177.456 177.300 -0.247 0.000 1.216 50 P CA -0.210 62.753 63.100 -0.228 0.000 0.776 50 P CB 0.679 32.114 31.700 -0.443 0.000 0.881 51 L N 4.577 125.737 121.223 -0.105 0.000 2.079 51 L HA -0.203 4.137 4.340 -0.000 0.000 0.210 51 L C 2.043 178.875 176.870 -0.063 0.000 1.081 51 L CA 1.871 56.678 54.840 -0.055 0.000 0.752 51 L CB -1.482 40.580 42.059 0.006 0.000 0.896 51 L HN 0.459 nan 8.230 nan 0.000 0.433 52 Y N -0.991 119.311 120.300 0.003 0.000 2.333 52 Y HA -0.116 4.434 4.550 -0.000 0.000 0.290 52 Y C 2.317 178.215 175.900 -0.003 0.000 1.144 52 Y CA 1.134 59.232 58.100 -0.004 0.000 1.228 52 Y CB -0.983 37.475 38.460 -0.003 0.000 0.985 52 Y HN 0.086 nan 8.280 nan 0.000 0.542 53 R N 0.591 120.761 120.500 -0.550 0.000 2.115 53 R HA -0.002 4.338 4.340 -0.000 0.000 0.226 53 R C 2.210 178.452 176.300 -0.097 0.000 1.100 53 R CA 1.634 57.573 56.100 -0.268 0.000 0.980 53 R CB -0.393 29.709 30.300 -0.330 0.000 0.875 53 R HN 0.438 nan 8.270 nan 0.000 0.445 54 I N 1.123 121.633 120.570 -0.100 0.000 2.286 54 I HA -0.279 3.891 4.170 -0.000 0.000 0.248 54 I C 2.107 178.121 176.117 -0.171 0.000 1.115 54 I CA 1.446 62.653 61.300 -0.154 0.000 1.392 54 I CB -0.144 37.810 38.000 -0.076 0.000 1.065 54 I HN 0.118 nan 8.210 nan 0.000 0.418 55 K N 0.479 120.833 120.400 -0.077 0.000 2.057 55 K HA -0.116 4.204 4.320 -0.000 0.000 0.206 55 K C 1.787 178.360 176.600 -0.046 0.000 1.050 55 K CA 1.269 57.527 56.287 -0.048 0.000 0.935 55 K CB -0.173 32.332 32.500 0.008 0.000 0.715 55 K HN 0.307 nan 8.250 nan 0.000 0.439 56 N N 0.982 119.674 118.700 -0.014 0.000 2.290 56 N HA -0.084 4.656 4.740 -0.000 0.000 0.179 56 N C 1.011 176.501 175.510 -0.035 0.000 1.016 56 N CA 1.076 54.129 53.050 0.005 0.000 0.871 56 N CB 0.168 38.701 38.487 0.076 0.000 0.987 56 N HN 0.322 nan 8.380 nan 0.000 0.431 57 E N -0.662 119.485 120.200 -0.089 0.000 2.476 57 E HA 0.054 4.404 4.350 -0.000 0.000 0.199 57 E C 1.132 177.582 176.600 -0.250 0.000 1.021 57 E CA 0.379 56.722 56.400 -0.095 0.000 0.907 57 E CB 0.297 30.027 29.700 0.051 0.000 0.974 57 E HN 0.383 nan 8.360 nan 0.000 0.489 58 T N -2.707 111.590 114.554 -0.429 0.000 3.067 58 T HA 0.170 4.520 4.350 -0.000 0.000 0.257 58 T C 1.700 176.276 174.700 -0.207 0.000 1.105 58 T CA 0.524 62.337 62.100 -0.478 0.000 1.104 58 T CB 0.360 68.878 68.868 -0.584 0.000 0.925 58 T HN 0.210 nan 8.240 nan 0.000 0.498 59 G N 1.244 109.961 108.800 -0.137 0.000 2.143 59 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.249 59 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.249 59 G C -0.125 174.735 174.900 -0.066 0.000 0.981 59 G CA 0.174 45.230 45.100 -0.074 0.000 0.665 59 G HN 0.640 nan 8.290 nan 0.000 0.528 60 L N 0.053 121.223 121.223 -0.089 0.000 2.334 60 L HA 0.434 4.774 4.340 -0.000 0.000 0.277 60 L C 1.727 178.567 176.870 -0.050 0.000 1.075 60 L CA -1.141 53.660 54.840 -0.066 0.000 0.804 60 L CB 1.028 43.039 42.059 -0.080 0.000 1.174 60 L HN -0.139 nan 8.230 nan 0.000 0.438 61 K N 0.715 121.095 120.400 -0.033 0.000 2.155 61 K HA -0.056 4.264 4.320 -0.000 0.000 0.203 61 K C 0.119 176.702 176.600 -0.027 0.000 1.052 61 K CA 1.053 57.325 56.287 -0.026 0.000 0.948 61 K CB 0.025 32.515 32.500 -0.017 0.000 0.728 61 K HN 0.507 nan 8.250 nan 0.000 0.448 62 D N -0.313 120.069 120.400 -0.029 0.000 2.552 62 D HA 0.187 4.827 4.640 -0.000 0.000 0.285 62 D C -2.222 174.056 176.300 -0.037 0.000 1.206 62 D CA -2.136 51.846 54.000 -0.029 0.000 0.826 62 D CB 1.162 41.949 40.800 -0.022 0.000 1.179 62 D HN -0.204 nan 8.370 nan 0.000 0.508 63 P HA -0.129 nan 4.420 nan 0.000 0.216 63 P C 1.059 178.329 177.300 -0.049 0.000 1.153 63 P CA 1.109 64.172 63.100 -0.062 0.000 0.858 63 P CB 0.461 32.111 31.700 -0.083 0.000 0.789 64 E N -0.677 119.498 120.200 -0.041 0.000 2.110 64 E HA -0.158 4.192 4.350 -0.000 0.000 0.193 64 E C 2.147 178.721 176.600 -0.045 0.000 0.988 64 E CA 1.305 57.682 56.400 -0.038 0.000 0.804 64 E CB -0.564 29.117 29.700 -0.032 0.000 0.745 64 E HN 0.196 nan 8.360 nan 0.000 0.458 65 S N 0.335 116.010 115.700 -0.042 0.000 2.368 65 S HA -0.113 4.356 4.470 -0.000 0.000 0.224 65 S C 2.154 176.720 174.600 -0.057 0.000 1.029 65 S CA 0.859 59.031 58.200 -0.047 0.000 0.988 65 S CB -0.063 63.117 63.200 -0.034 0.000 0.838 65 S HN 0.073 nan 8.310 nan 0.000 0.462 66 V N 2.114 122.002 119.914 -0.043 0.000 2.343 66 V HA -0.111 4.009 4.120 -0.000 0.000 0.247 66 V C 2.451 178.513 176.094 -0.053 0.000 1.051 66 V CA 1.753 64.031 62.300 -0.036 0.000 1.036 66 V CB -0.814 31.000 31.823 -0.016 0.000 0.654 66 V HN 0.497 nan 8.190 nan 0.000 0.451 67 L N 0.290 121.486 121.223 -0.045 0.000 2.046 67 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 67 L C 2.378 179.198 176.870 -0.083 0.000 1.077 67 L CA 1.955 56.771 54.840 -0.040 0.000 0.747 67 L CB -0.775 41.268 42.059 -0.026 0.000 0.896 67 L HN 0.213 nan 8.230 nan 0.000 0.432 68 K N -0.575 119.767 120.400 -0.097 0.000 2.103 68 K HA -0.155 4.165 4.320 -0.000 0.000 0.207 68 K C 1.931 178.398 176.600 -0.221 0.000 1.048 68 K CA 1.369 57.580 56.287 -0.127 0.000 0.930 68 K CB -0.271 32.167 32.500 -0.104 0.000 0.716 68 K HN 0.427 nan 8.250 nan 0.000 0.444 69 N N 1.079 119.610 118.700 -0.281 0.000 2.120 69 N HA -0.122 4.618 4.740 -0.000 0.000 0.188 69 N C 1.854 176.823 175.510 -0.900 0.000 1.024 69 N CA 1.054 53.749 53.050 -0.591 0.000 0.852 69 N CB -0.173 38.023 38.487 -0.484 0.000 1.003 69 N HN 0.152 nan 8.380 nan 0.000 0.424 70 L N 0.552 121.520 121.223 -0.425 0.000 2.131 70 L HA -0.103 4.237 4.340 -0.000 0.000 0.210 70 L C 2.358 179.137 176.870 -0.153 0.000 1.092 70 L CA 0.906 55.647 54.840 -0.165 0.000 0.759 70 L CB -0.334 41.780 42.059 0.091 0.000 0.903 70 L HN 0.162 nan 8.230 nan 0.000 0.435 71 M N -0.636 118.869 119.600 -0.159 0.000 2.132 71 M HA -0.174 4.306 4.480 -0.000 0.000 0.263 71 M C 1.745 177.957 176.300 -0.147 0.000 1.065 71 M CA 1.487 56.725 55.300 -0.104 0.000 1.122 71 M CB -0.435 32.117 32.600 -0.079 0.000 1.365 71 M HN 0.131 nan 8.290 nan 0.000 0.411 72 D N -0.165 120.096 120.400 -0.232 0.000 2.144 72 D HA -0.149 4.491 4.640 -0.000 0.000 0.199 72 D C 1.733 177.950 176.300 -0.140 0.000 0.984 72 D CA 1.385 55.273 54.000 -0.187 0.000 0.834 72 D CB -0.301 40.367 40.800 -0.221 0.000 0.955 72 D HN 0.357 nan 8.370 nan 0.000 0.465 73 Y N -0.087 120.043 120.300 -0.284 0.000 2.509 73 Y HA 0.183 4.733 4.550 -0.000 0.000 0.293 73 Y C 2.087 177.623 175.900 -0.607 0.000 1.133 73 Y CA 0.613 58.390 58.100 -0.538 0.000 1.283 73 Y CB -0.408 37.470 38.460 -0.970 0.000 1.001 73 Y HN 0.072 nan 8.280 nan 0.000 0.555 74 G N -1.718 106.955 108.800 -0.213 0.000 2.134 74 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.209 74 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.209 74 G C 0.520 175.506 174.900 0.144 0.000 0.993 74 G CA 0.175 45.237 45.100 -0.063 0.000 0.669 74 G HN 0.249 nan 8.290 nan 0.000 0.519 75 F N 0.659 120.658 119.950 0.082 0.000 2.746 75 F HA 0.714 5.241 4.527 0.000 0.000 0.297 75 F C 1.393 177.219 175.800 0.044 0.000 1.113 75 F CA -0.172 57.868 58.000 0.065 0.000 1.367 75 F CB 0.274 39.335 39.000 0.102 0.000 1.111 75 F HN 0.619 nan 8.300 nan 0.000 0.590 76 A N 0.170 123.107 122.820 0.194 0.000 2.609 76 A HA 0.814 5.134 4.320 -0.000 0.000 0.291 76 A C -1.563 176.055 177.584 0.057 0.000 1.096 76 A CA -0.621 51.484 52.037 0.113 0.000 0.684 76 A CB 1.746 20.810 19.000 0.106 0.000 1.282 76 A HN 0.088 nan 8.150 nan 0.000 0.412 77 L N -2.511 118.736 121.223 0.041 0.000 2.600 77 L HA 0.817 5.157 4.340 -0.000 0.000 0.257 77 L C -0.793 176.085 176.870 0.013 0.000 1.048 77 L CA -0.743 54.108 54.840 0.019 0.000 0.869 77 L CB 1.262 43.332 42.059 0.018 0.000 1.482 77 L HN 0.640 nan 8.230 nan 0.000 0.408 78 E N 0.226 120.428 120.200 0.004 0.000 2.197 78 E HA 0.318 4.668 4.350 -0.000 0.000 0.281 78 E C -1.214 175.389 176.600 0.004 0.000 0.995 78 E CA -0.370 56.032 56.400 0.002 0.000 0.808 78 E CB 1.704 31.401 29.700 -0.004 0.000 1.093 78 E HN 0.619 nan 8.360 nan 0.000 0.394 79 D N 4.020 124.424 120.400 0.006 0.000 2.683 79 D HA 0.030 4.670 4.640 -0.000 0.000 0.309 79 D C -0.683 175.622 176.300 0.008 0.000 1.238 79 D CA -0.441 53.563 54.000 0.007 0.000 0.936 79 D CB 0.252 41.057 40.800 0.008 0.000 1.001 79 D HN 0.266 nan 8.370 nan 0.000 0.505 80 K N 2.266 122.670 120.400 0.007 0.000 2.451 80 K HA 0.032 4.352 4.320 -0.000 0.000 0.280 80 K C -0.135 176.471 176.600 0.010 0.000 1.020 80 K CA 0.255 56.547 56.287 0.009 0.000 1.008 80 K CB 0.544 33.048 32.500 0.006 0.000 0.917 80 K HN 0.430 nan 8.250 nan 0.000 0.478 81 E N 2.749 122.957 120.200 0.015 0.000 2.433 81 E HA 0.298 4.648 4.350 -0.000 0.000 0.278 81 E C -1.335 175.275 176.600 0.017 0.000 0.976 81 E CA -1.440 54.969 56.400 0.014 0.000 0.793 81 E CB 0.548 30.256 29.700 0.014 0.000 1.311 81 E HN 0.438 nan 8.360 nan 0.000 0.460 82 R N 1.704 122.212 120.500 0.015 0.000 2.695 82 R HA -0.011 4.329 4.340 -0.000 0.000 0.304 82 R C 0.219 176.531 176.300 0.020 0.000 0.836 82 R CA 0.512 56.620 56.100 0.015 0.000 1.135 82 R CB -1.130 29.177 30.300 0.012 0.000 0.882 82 R HN 0.755 nan 8.270 nan 0.000 0.413 83 L N -0.087 121.148 121.223 0.020 0.000 3.783 83 L HA -0.187 4.153 4.340 -0.000 0.000 0.409 83 L C 0.539 177.434 176.870 0.041 0.000 1.223 83 L CA 0.748 55.603 54.840 0.024 0.000 0.888 83 L CB -2.409 39.664 42.059 0.023 0.000 2.018 83 L HN 1.364 nan 8.230 nan 0.000 0.780 84 G N 0.192 109.017 108.800 0.042 0.000 2.402 84 G HA2 0.194 4.153 3.960 -0.000 0.000 0.666 84 G HA3 0.194 4.153 3.960 -0.000 0.000 0.666 84 G C -0.710 174.219 174.900 0.049 0.000 1.402 84 G CA -0.309 44.828 45.100 0.061 0.000 0.920 84 G HN 0.406 nan 8.290 nan 0.000 0.651 85 E N 0.361 120.589 120.200 0.047 0.000 2.231 85 E HA 0.699 5.049 4.350 -0.000 0.000 0.277 85 E C -0.577 176.034 176.600 0.020 0.000 0.999 85 E CA -0.772 55.644 56.400 0.028 0.000 0.827 85 E CB 2.323 32.034 29.700 0.019 0.000 1.101 85 E HN 0.316 nan 8.360 nan 0.000 0.393 86 K N 2.169 122.575 120.400 0.010 0.000 2.221 86 K HA 0.372 4.692 4.320 -0.000 0.000 0.258 86 K C -0.993 175.608 176.600 0.001 0.000 0.944 86 K CA -0.702 55.585 56.287 -0.001 0.000 0.823 86 K CB 1.032 33.534 32.500 0.003 0.000 1.113 86 K HN 0.442 nan 8.250 nan 0.000 0.431 87 I N 4.958 125.528 120.570 -0.001 0.000 2.359 87 I HA 0.347 4.517 4.170 -0.000 0.000 0.294 87 I C -0.342 175.787 176.117 0.020 0.000 0.987 87 I CA -0.896 60.412 61.300 0.013 0.000 1.225 87 I CB 1.054 39.067 38.000 0.021 0.000 1.366 87 I HN 0.421 nan 8.210 nan 0.000 0.466 88 V N 5.441 125.370 119.914 0.026 0.000 2.876 88 V HA 0.614 4.734 4.120 -0.000 0.000 0.312 88 V C -0.483 175.636 176.094 0.043 0.000 1.085 88 V CA -0.953 61.364 62.300 0.028 0.000 0.945 88 V CB 2.154 33.988 31.823 0.019 0.000 1.017 88 V HN 0.503 nan 8.190 nan 0.000 0.428 89 L N 3.815 125.064 121.223 0.043 0.000 2.397 89 L HA 0.483 4.823 4.340 -0.000 0.000 0.271 89 L C 1.224 178.126 176.870 0.054 0.000 1.148 89 L CA 0.042 54.918 54.840 0.059 0.000 0.825 89 L CB 1.533 43.616 42.059 0.040 0.000 1.117 89 L HN 1.044 nan 8.230 nan 0.000 0.456 90 T N -1.437 113.166 114.554 0.081 0.000 2.788 90 T HA 0.118 4.468 4.350 -0.000 0.000 0.280 90 T C 1.188 175.921 174.700 0.055 0.000 0.984 90 T CA -0.636 61.505 62.100 0.069 0.000 0.972 90 T CB 1.172 70.099 68.868 0.098 0.000 1.039 90 T HN 0.546 nan 8.240 nan 0.000 0.530 91 S N 0.463 116.185 115.700 0.038 0.000 2.400 91 S HA -0.105 4.365 4.470 -0.000 0.000 0.232 91 S C 1.932 176.561 174.600 0.047 0.000 1.025 91 S CA 1.384 59.601 58.200 0.028 0.000 0.993 91 S CB -0.509 62.692 63.200 0.002 0.000 0.808 91 S HN 0.791 nan 8.310 nan 0.000 0.478 92 E N 1.008 121.242 120.200 0.058 0.000 2.107 92 E HA 0.035 4.385 4.350 -0.000 0.000 0.191 92 E C 2.257 178.849 176.600 -0.013 0.000 0.982 92 E CA 0.935 57.375 56.400 0.067 0.000 0.809 92 E CB -0.798 28.988 29.700 0.144 0.000 0.756 92 E HN 0.493 nan 8.360 nan 0.000 0.459 93 G N 0.879 109.693 108.800 0.024 0.000 2.408 93 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.217 93 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.217 93 G C 1.319 176.133 174.900 -0.144 0.000 1.150 93 G CA 0.491 45.507 45.100 -0.141 0.000 0.776 93 G HN 0.190 nan 8.290 nan 0.000 0.542 94 E N -0.192 119.986 120.200 -0.037 0.000 2.077 94 E HA -0.127 4.223 4.350 -0.000 0.000 0.193 94 E C 2.106 178.677 176.600 -0.049 0.000 0.989 94 E CA 0.738 57.117 56.400 -0.034 0.000 0.800 94 E CB -0.268 29.433 29.700 0.002 0.000 0.746 94 E HN 0.471 nan 8.360 nan 0.000 0.452 95 F N 1.744 121.605 119.950 -0.150 0.000 2.095 95 F HA -0.241 4.286 4.527 -0.000 0.000 0.298 95 F C 2.243 177.922 175.800 -0.201 0.000 1.104 95 F CA 1.254 59.165 58.000 -0.149 0.000 1.232 95 F CB -0.264 38.652 39.000 -0.141 0.000 0.987 95 F HN -0.228 nan 8.300 nan 0.000 0.475 96 V N 0.377 120.120 119.914 -0.285 0.000 2.358 96 V HA -0.259 3.861 4.120 -0.000 0.000 0.246 96 V C 2.710 178.619 176.094 -0.309 0.000 1.047 96 V CA 1.663 63.676 62.300 -0.477 0.000 1.035 96 V CB -1.436 29.822 31.823 -0.941 0.000 0.658 96 V HN 0.499 nan 8.190 nan 0.000 0.452 97 A N -0.602 122.061 122.820 -0.261 0.000 1.902 97 A HA -0.292 4.027 4.320 -0.000 0.000 0.217 97 A C 2.163 179.664 177.584 -0.139 0.000 1.181 97 A CA 2.164 54.113 52.037 -0.147 0.000 0.623 97 A CB -0.524 18.414 19.000 -0.104 0.000 0.818 97 A HN 0.515 nan 8.150 nan 0.000 0.443 98 Q N -0.307 119.383 119.800 -0.184 0.000 2.119 98 Q HA 0.023 4.362 4.340 -0.000 0.000 0.201 98 Q C 2.081 177.959 176.000 -0.204 0.000 0.972 98 Q CA 1.925 57.622 55.803 -0.178 0.000 0.847 98 Q CB -0.608 28.020 28.738 -0.185 0.000 0.903 98 Q HN 0.565 nan 8.270 nan 0.000 0.433 99 A N 0.063 122.701 122.820 -0.303 0.000 1.902 99 A HA -0.155 4.165 4.320 -0.000 0.000 0.217 99 A C 2.104 179.624 177.584 -0.106 0.000 1.181 99 A CA 1.514 53.404 52.037 -0.245 0.000 0.623 99 A CB -0.708 18.113 19.000 -0.297 0.000 0.818 99 A HN 0.462 nan 8.150 nan 0.000 0.443 100 I N -1.171 119.362 120.570 -0.060 0.000 2.252 100 I HA -0.231 3.939 4.170 -0.000 0.000 0.245 100 I C 2.789 178.881 176.117 -0.041 0.000 1.102 100 I CA 1.149 62.435 61.300 -0.023 0.000 1.385 100 I CB -0.324 37.686 38.000 0.017 0.000 1.064 100 I HN 0.285 nan 8.210 nan 0.000 0.414 101 R N 0.185 120.651 120.500 -0.057 0.000 2.073 101 R HA -0.133 4.207 4.340 -0.000 0.000 0.234 101 R C 2.320 178.588 176.300 -0.053 0.000 1.134 101 R CA 1.371 57.440 56.100 -0.052 0.000 0.952 101 R CB -0.478 29.785 30.300 -0.062 0.000 0.850 101 R HN 0.211 nan 8.270 nan 0.000 0.433 102 V N 1.048 120.921 119.914 -0.068 0.000 2.343 102 V HA -0.256 3.864 4.120 -0.000 0.000 0.247 102 V C 2.533 178.597 176.094 -0.050 0.000 1.051 102 V CA 1.791 64.055 62.300 -0.061 0.000 1.036 102 V CB -0.607 31.171 31.823 -0.075 0.000 0.654 102 V HN 0.345 nan 8.190 nan 0.000 0.451 103 R N 0.148 120.616 120.500 -0.053 0.000 2.083 103 R HA -0.209 4.131 4.340 -0.000 0.000 0.237 103 R C 2.010 178.289 176.300 -0.035 0.000 1.137 103 R CA 2.241 58.314 56.100 -0.045 0.000 0.951 103 R CB -0.435 29.835 30.300 -0.051 0.000 0.851 103 R HN 0.490 nan 8.270 nan 0.000 0.434 104 D N 0.242 120.622 120.400 -0.032 0.000 2.117 104 D HA -0.176 4.464 4.640 -0.000 0.000 0.197 104 D C 1.800 178.086 176.300 -0.023 0.000 0.987 104 D CA 1.296 55.281 54.000 -0.024 0.000 0.829 104 D CB -0.219 40.570 40.800 -0.019 0.000 0.961 104 D HN 0.301 nan 8.370 nan 0.000 0.460 105 E N 1.222 121.405 120.200 -0.027 0.000 2.106 105 E HA -0.144 4.205 4.350 -0.000 0.000 0.192 105 E C 1.708 178.294 176.600 -0.023 0.000 0.984 105 E CA 1.093 57.478 56.400 -0.025 0.000 0.806 105 E CB -0.081 29.601 29.700 -0.030 0.000 0.750 105 E HN 0.314 nan 8.360 nan 0.000 0.458 106 E N -0.270 119.915 120.200 -0.026 0.000 2.110 106 E HA -0.182 4.168 4.350 -0.000 0.000 0.193 106 E C 1.981 178.570 176.600 -0.019 0.000 0.988 106 E CA 1.079 57.465 56.400 -0.023 0.000 0.804 106 E CB -0.198 29.488 29.700 -0.025 0.000 0.745 106 E HN 0.227 nan 8.360 nan 0.000 0.458 107 L N 1.329 122.541 121.223 -0.020 0.000 2.093 107 L HA -0.120 4.220 4.340 -0.000 0.000 0.208 107 L C 2.319 179.181 176.870 -0.014 0.000 1.085 107 L CA 1.664 56.494 54.840 -0.017 0.000 0.755 107 L CB -0.312 41.736 42.059 -0.017 0.000 0.904 107 L HN -0.088 nan 8.230 nan 0.000 0.435 108 R N -0.766 119.725 120.500 -0.014 0.000 2.081 108 R HA -0.176 4.164 4.340 -0.000 0.000 0.235 108 R C 2.263 178.556 176.300 -0.012 0.000 1.131 108 R CA 1.834 57.927 56.100 -0.012 0.000 0.960 108 R CB -0.445 29.847 30.300 -0.013 0.000 0.856 108 R HN 0.439 nan 8.270 nan 0.000 0.436 109 L N 1.579 122.794 121.223 -0.013 0.000 2.056 109 L HA -0.122 4.218 4.340 -0.000 0.000 0.207 109 L C 2.314 179.178 176.870 -0.011 0.000 1.078 109 L CA 1.930 56.763 54.840 -0.012 0.000 0.749 109 L CB -0.537 41.513 42.059 -0.014 0.000 0.901 109 L HN 0.118 nan 8.230 nan 0.000 0.433 110 K N -0.408 119.985 120.400 -0.011 0.000 2.032 110 K HA -0.223 4.096 4.320 -0.000 0.000 0.209 110 K C 1.953 178.548 176.600 -0.009 0.000 1.048 110 K CA 2.017 58.298 56.287 -0.010 0.000 0.927 110 K CB -0.162 32.331 32.500 -0.011 0.000 0.712 110 K HN 0.508 nan 8.250 nan 0.000 0.441 111 E N 0.232 120.427 120.200 -0.009 0.000 2.150 111 E HA -0.186 4.164 4.350 -0.000 0.000 0.193 111 E C 1.995 178.591 176.600 -0.006 0.000 0.985 111 E CA 1.168 57.564 56.400 -0.007 0.000 0.814 111 E CB -0.056 29.640 29.700 -0.007 0.000 0.752 111 E HN 0.398 nan 8.360 nan 0.000 0.466 112 M N 0.943 120.539 119.600 -0.007 0.000 2.132 112 M HA -0.170 4.310 4.480 -0.000 0.000 0.263 112 M C 1.735 178.031 176.300 -0.006 0.000 1.065 112 M CA 1.551 56.847 55.300 -0.007 0.000 1.122 112 M CB 0.132 32.728 32.600 -0.007 0.000 1.365 112 M HN -0.147 nan 8.290 nan 0.000 0.411 113 K N -0.130 120.266 120.400 -0.007 0.000 2.283 113 K HA -0.155 4.165 4.320 -0.000 0.000 0.202 113 K C 1.804 178.401 176.600 -0.005 0.000 1.048 113 K CA 1.207 57.490 56.287 -0.006 0.000 0.948 113 K CB -0.052 32.444 32.500 -0.007 0.000 0.742 113 K HN 0.581 nan 8.250 nan 0.000 0.458 114 Q N 0.310 120.107 119.800 -0.005 0.000 2.378 114 Q HA -0.065 4.275 4.340 -0.000 0.000 0.205 114 Q C 1.416 177.414 176.000 -0.004 0.000 0.954 114 Q CA 0.843 56.644 55.803 -0.005 0.000 0.901 114 Q CB 0.176 28.911 28.738 -0.005 0.000 0.981 114 Q HN 0.242 nan 8.270 nan 0.000 0.483 115 K N 0.581 120.979 120.400 -0.004 0.000 2.103 115 K HA -0.065 4.255 4.320 -0.000 0.000 0.204 115 K C 0.624 177.222 176.600 -0.003 0.000 1.052 115 K CA 0.838 57.123 56.287 -0.003 0.000 0.945 115 K CB 0.170 32.668 32.500 -0.003 0.000 0.722 115 K HN -0.190 nan 8.250 nan 0.000 0.443 116 K N 0.833 121.231 120.400 -0.003 0.000 2.565 116 K HA 0.131 4.451 4.320 -0.000 0.000 0.251 116 K C -1.770 174.828 176.600 -0.003 0.000 0.956 116 K CA -0.551 55.734 56.287 -0.003 0.000 0.809 116 K CB 1.249 33.747 32.500 -0.003 0.000 1.267 116 K HN -0.183 nan 8.250 nan 0.000 0.438 117 N N 3.673 122.371 118.700 -0.003 0.000 2.406 117 N HA 0.057 4.797 4.740 -0.000 0.000 0.265 117 N C -0.122 175.385 175.510 -0.003 0.000 1.203 117 N CA 0.123 53.171 53.050 -0.003 0.000 0.945 117 N CB 0.731 39.216 38.487 -0.003 0.000 1.165 117 N HN 0.467 nan 8.380 nan 0.000 0.485 118 V N 0.543 120.455 119.914 -0.004 0.000 3.078 118 V HA 0.390 4.510 4.120 -0.000 0.000 0.344 118 V C 0.057 176.148 176.094 -0.004 0.000 1.409 118 V CA -0.994 61.303 62.300 -0.004 0.000 1.146 118 V CB -0.960 30.861 31.823 -0.004 0.000 1.126 118 V HN 0.293 nan 8.190 nan 0.000 0.513 119 N N 3.153 121.851 118.700 -0.004 0.000 2.411 119 N HA 0.159 4.899 4.740 -0.000 0.000 0.261 119 N C 0.435 175.943 175.510 -0.004 0.000 1.248 119 N CA 0.433 53.480 53.050 -0.004 0.000 0.885 119 N CB 0.426 38.910 38.487 -0.004 0.000 1.062 119 N HN 0.502 nan 8.380 nan 0.000 0.471 120 R N 0.000 120.498 120.500 -0.004 0.000 2.786 120 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 120 R CA 0.000 56.098 56.100 -0.004 0.000 0.921 120 R CB 0.000 30.297 30.300 -0.004 0.000 0.687 120 R HN 0.000 nan 8.270 nan 0.000 0.535