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 2z90_1_C DATA FIRST_RESID 2 DATA SEQUENCE SARRTESDIQ GFHATPEFGG NLQKVLVDLI ELSLQGKQAH WNVVGSNFRD DATA SEQUENCE LHLQLDELVD FAREGSDTIA ERMRALDAVP DGRSDTVAAT TTLPEFPAFE DATA SEQUENCE RSTADVVDLI TTRINATVDT IRRVHDAVDA EDPSTADLLH GLIDGLEKQA DATA SEQUENCE WLIRSENRKV 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.599 174.600 -0.001 0.000 1.055 2 S CA 0.000 58.199 58.200 -0.001 0.000 1.107 2 S CB 0.000 63.199 63.200 -0.001 0.000 0.593 3 A N 2.119 124.939 122.820 -0.002 0.000 2.538 3 A HA 0.446 4.767 4.320 0.002 0.000 0.269 3 A C 0.623 178.206 177.584 -0.002 0.000 1.231 3 A CA -0.208 51.828 52.037 -0.002 0.000 0.948 3 A CB 0.086 19.085 19.000 -0.002 0.000 1.110 3 A HN 0.687 nan 8.150 nan 0.000 0.529 4 R N 1.063 121.562 120.500 -0.002 0.000 2.522 4 R HA 0.207 4.548 4.340 0.002 0.000 0.284 4 R C 0.038 176.337 176.300 -0.002 0.000 1.032 4 R CA 0.093 56.192 56.100 -0.002 0.000 1.049 4 R CB 0.494 30.793 30.300 -0.001 0.000 0.956 4 R HN 0.429 nan 8.270 nan 0.000 0.422 5 R N 0.651 121.150 120.500 -0.002 0.000 2.801 5 R HA -0.002 4.339 4.340 0.002 0.000 0.273 5 R C 1.073 177.372 176.300 -0.002 0.000 1.080 5 R CA 0.044 56.142 56.100 -0.002 0.000 1.197 5 R CB 0.462 30.761 30.300 -0.002 0.000 1.109 5 R HN 0.566 nan 8.270 nan 0.000 0.535 6 T N 0.737 115.289 114.554 -0.002 0.000 3.021 6 T HA -0.014 4.337 4.350 0.002 0.000 0.245 6 T C -0.442 174.258 174.700 -0.001 0.000 1.028 6 T CA 0.308 62.407 62.100 -0.002 0.000 1.139 6 T CB 0.132 68.999 68.868 -0.002 0.000 0.884 6 T HN 0.532 nan 8.240 nan 0.000 0.457 7 E N 2.293 122.492 120.200 -0.002 0.000 2.900 7 E HA -0.025 4.327 4.350 0.002 0.000 0.259 7 E C 0.786 177.386 176.600 -0.001 0.000 0.918 7 E CA 0.209 56.608 56.400 -0.001 0.000 0.960 7 E CB 0.352 30.051 29.700 -0.002 0.000 0.908 7 E HN 0.389 nan 8.360 nan 0.000 0.511 8 S N 2.000 117.700 115.700 -0.000 0.000 2.540 8 S HA 0.041 4.512 4.470 0.002 0.000 0.218 8 S C 0.301 174.902 174.600 0.001 0.000 0.977 8 S CA -0.316 57.884 58.200 0.000 0.000 0.918 8 S CB 0.490 63.690 63.200 0.000 0.000 0.806 8 S HN 0.472 nan 8.310 nan 0.000 0.496 9 D N 1.584 121.985 120.400 0.002 0.000 2.879 9 D HA 0.345 4.986 4.640 0.002 0.000 0.351 9 D C -0.833 175.469 176.300 0.004 0.000 1.239 9 D CA -0.176 53.825 54.000 0.003 0.000 0.771 9 D CB 0.695 41.496 40.800 0.003 0.000 1.176 9 D HN 0.384 nan 8.370 nan 0.000 0.496 10 I N 1.704 122.276 120.570 0.004 0.000 2.517 10 I HA 0.002 4.173 4.170 0.002 0.000 0.285 10 I C 1.085 177.207 176.117 0.007 0.000 1.106 10 I CA 0.050 61.352 61.300 0.003 0.000 1.402 10 I CB 0.648 38.649 38.000 0.002 0.000 1.399 10 I HN -0.107 nan 8.210 nan 0.000 0.535 11 Q N 4.486 124.290 119.800 0.008 0.000 2.199 11 Q HA 0.480 4.821 4.340 0.002 0.000 0.232 11 Q C 0.272 176.280 176.000 0.015 0.000 0.969 11 Q CA -0.565 55.248 55.803 0.017 0.000 0.925 11 Q CB 1.684 30.438 28.738 0.026 0.000 1.198 11 Q HN 0.794 nan 8.270 nan 0.000 0.494 12 G N -0.087 108.732 108.800 0.031 0.000 2.511 12 G HA2 0.392 4.353 3.960 0.002 0.000 0.316 12 G HA3 0.392 4.353 3.960 0.002 0.000 0.316 12 G C -1.228 173.688 174.900 0.028 0.000 1.210 12 G CA -0.527 44.601 45.100 0.046 0.000 0.969 12 G HN 0.426 nan 8.290 nan 0.000 0.492 13 F N 2.303 122.183 119.950 -0.116 0.000 2.504 13 F HA 0.287 4.815 4.527 0.002 0.000 0.369 13 F C 0.950 176.659 175.800 -0.153 0.000 1.082 13 F CA -0.543 57.335 58.000 -0.204 0.000 1.216 13 F CB 0.247 39.143 39.000 -0.173 0.000 1.108 13 F HN 0.520 nan 8.300 nan 0.000 0.554 14 H N 4.440 123.325 119.070 -0.308 0.000 2.524 14 H HA 0.785 5.342 4.556 0.003 0.000 0.353 14 H C -0.897 174.241 175.328 -0.317 0.000 1.136 14 H CA -1.413 54.532 56.048 -0.172 0.000 1.193 14 H CB 1.156 30.837 29.762 -0.135 0.000 1.558 14 H HN 0.771 nan 8.280 nan 0.000 0.515 15 A N 2.636 125.498 122.820 0.069 0.000 2.322 15 A HA 0.334 4.655 4.320 0.002 0.000 0.269 15 A C 0.807 178.425 177.584 0.058 0.000 1.094 15 A CA -0.104 51.926 52.037 -0.012 0.000 0.807 15 A CB 0.231 19.299 19.000 0.113 0.000 1.047 15 A HN 0.887 nan 8.150 nan 0.000 0.487 16 T N -0.611 113.976 114.554 0.055 0.000 2.788 16 T HA 0.374 4.725 4.350 0.002 0.000 0.287 16 T C -1.920 172.847 174.700 0.111 0.000 1.007 16 T CA -1.028 61.113 62.100 0.069 0.000 1.005 16 T CB 0.356 69.265 68.868 0.068 0.000 1.012 16 T HN 0.324 nan 8.240 nan 0.000 0.530 17 P HA -0.073 nan 4.420 nan 0.000 0.216 17 P C 1.539 178.893 177.300 0.090 0.000 1.150 17 P CA 0.998 64.137 63.100 0.065 0.000 0.837 17 P CB 0.071 31.791 31.700 0.033 0.000 0.786 18 E N -1.226 119.033 120.200 0.099 0.000 2.038 18 E HA -0.227 4.125 4.350 0.002 0.000 0.195 18 E C 1.861 178.539 176.600 0.130 0.000 1.000 18 E CA 0.974 57.432 56.400 0.096 0.000 0.803 18 E CB -0.627 29.128 29.700 0.092 0.000 0.750 18 E HN 0.073 nan 8.360 nan 0.000 0.448 19 F N 1.046 121.015 119.950 0.032 0.000 2.043 19 F HA -0.168 4.359 4.527 0.001 0.000 0.297 19 F C 2.202 178.022 175.800 0.032 0.000 1.121 19 F CA 2.341 60.365 58.000 0.039 0.000 1.199 19 F CB -0.854 38.189 39.000 0.072 0.000 0.968 19 F HN 0.149 nan 8.300 nan 0.000 0.478 20 G N -0.859 108.100 108.800 0.263 0.000 2.469 20 G HA2 -0.246 3.715 3.960 0.002 0.000 0.220 20 G HA3 -0.246 3.715 3.960 0.002 0.000 0.220 20 G C 1.891 176.812 174.900 0.034 0.000 1.136 20 G CA 0.797 45.981 45.100 0.139 0.000 0.759 20 G HN 0.653 nan 8.290 nan 0.000 0.562 21 G N 0.651 109.469 108.800 0.030 0.000 2.408 21 G HA2 -0.202 3.759 3.960 0.002 0.000 0.217 21 G HA3 -0.202 3.759 3.960 0.002 0.000 0.217 21 G C 1.751 176.630 174.900 -0.035 0.000 1.150 21 G CA 0.919 46.020 45.100 0.002 0.000 0.776 21 G HN 0.381 nan 8.290 nan 0.000 0.542 22 N N 0.504 119.159 118.700 -0.076 0.000 2.142 22 N HA -0.007 4.734 4.740 0.002 0.000 0.186 22 N C 2.273 177.695 175.510 -0.146 0.000 1.023 22 N CA 0.631 53.608 53.050 -0.123 0.000 0.852 22 N CB -0.256 38.115 38.487 -0.194 0.000 0.998 22 N HN 0.287 nan 8.380 nan 0.000 0.424 23 L N 0.700 121.811 121.223 -0.187 0.000 2.156 23 L HA -0.125 4.216 4.340 0.002 0.000 0.208 23 L C 2.483 179.309 176.870 -0.073 0.000 1.095 23 L CA 0.792 55.542 54.840 -0.150 0.000 0.770 23 L CB -0.359 41.611 42.059 -0.148 0.000 0.914 23 L HN 0.129 nan 8.230 nan 0.000 0.439 24 Q N 1.049 120.820 119.800 -0.048 0.000 2.124 24 Q HA -0.206 4.135 4.340 0.002 0.000 0.202 24 Q C 2.039 178.023 176.000 -0.027 0.000 0.977 24 Q CA 1.721 57.509 55.803 -0.026 0.000 0.850 24 Q CB -0.019 28.712 28.738 -0.012 0.000 0.901 24 Q HN 0.294 nan 8.270 nan 0.000 0.429 25 K N -0.881 119.499 120.400 -0.033 0.000 2.057 25 K HA -0.084 4.237 4.320 0.002 0.000 0.207 25 K C 1.944 178.529 176.600 -0.026 0.000 1.049 25 K CA 1.463 57.735 56.287 -0.026 0.000 0.931 25 K CB -0.067 32.417 32.500 -0.027 0.000 0.714 25 K HN 0.081 nan 8.250 nan 0.000 0.440 26 V N 1.408 121.299 119.914 -0.038 0.000 2.548 26 V HA -0.187 3.934 4.120 0.002 0.000 0.249 26 V C 2.055 178.132 176.094 -0.030 0.000 1.055 26 V CA 1.095 63.376 62.300 -0.033 0.000 1.065 26 V CB -0.282 31.513 31.823 -0.046 0.000 0.681 26 V HN 0.250 nan 8.190 nan 0.000 0.462 27 L N 1.178 122.381 121.223 -0.033 0.000 2.005 27 L HA -0.090 4.251 4.340 0.002 0.000 0.207 27 L C 2.547 179.402 176.870 -0.025 0.000 1.072 27 L CA 2.481 57.303 54.840 -0.031 0.000 0.744 27 L CB -0.558 41.484 42.059 -0.028 0.000 0.895 27 L HN 0.293 nan 8.230 nan 0.000 0.433 28 V N -3.152 116.751 119.914 -0.019 0.000 2.490 28 V HA -0.179 3.942 4.120 0.002 0.000 0.250 28 V C 1.980 178.066 176.094 -0.013 0.000 1.061 28 V CA 2.006 64.298 62.300 -0.014 0.000 1.064 28 V CB -1.040 30.778 31.823 -0.009 0.000 0.670 28 V HN 0.397 nan 8.190 nan 0.000 0.461 29 D N 0.375 120.768 120.400 -0.012 0.000 2.194 29 D HA 0.059 4.700 4.640 0.002 0.000 0.204 29 D C 2.099 178.392 176.300 -0.012 0.000 0.964 29 D CA 1.186 55.182 54.000 -0.007 0.000 0.846 29 D CB -0.118 40.681 40.800 -0.001 0.000 0.962 29 D HN 0.463 nan 8.370 nan 0.000 0.490 30 L N 0.253 121.466 121.223 -0.017 0.000 2.093 30 L HA -0.054 4.287 4.340 0.002 0.000 0.208 30 L C 2.305 179.154 176.870 -0.035 0.000 1.085 30 L CA 0.653 55.479 54.840 -0.022 0.000 0.755 30 L CB -0.138 41.900 42.059 -0.035 0.000 0.904 30 L HN 0.020 nan 8.230 nan 0.000 0.435 31 I N -0.510 120.039 120.570 -0.035 0.000 2.353 31 I HA -0.229 3.942 4.170 0.002 0.000 0.248 31 I C 2.532 178.623 176.117 -0.043 0.000 1.119 31 I CA 0.853 62.130 61.300 -0.039 0.000 1.417 31 I CB -0.148 37.834 38.000 -0.030 0.000 1.078 31 I HN 0.225 nan 8.210 nan 0.000 0.421 32 E N 1.440 121.620 120.200 -0.033 0.000 2.106 32 E HA -0.228 4.123 4.350 0.002 0.000 0.192 32 E C 1.996 178.562 176.600 -0.057 0.000 0.984 32 E CA 1.175 57.555 56.400 -0.033 0.000 0.806 32 E CB -0.235 29.456 29.700 -0.014 0.000 0.750 32 E HN 0.300 nan 8.360 nan 0.000 0.458 33 L N 0.013 121.204 121.223 -0.052 0.000 2.093 33 L HA -0.079 4.262 4.340 0.002 0.000 0.208 33 L C 2.123 178.924 176.870 -0.115 0.000 1.085 33 L CA 1.779 56.576 54.840 -0.071 0.000 0.755 33 L CB -0.693 41.344 42.059 -0.035 0.000 0.904 33 L HN 0.045 nan 8.230 nan 0.000 0.435 34 S N -0.333 115.307 115.700 -0.100 0.000 2.348 34 S HA -0.168 4.303 4.470 0.002 0.000 0.221 34 S C 1.926 176.419 174.600 -0.178 0.000 1.033 34 S CA 1.760 59.884 58.200 -0.127 0.000 1.010 34 S CB -0.541 62.602 63.200 -0.095 0.000 0.891 34 S HN 0.446 nan 8.310 nan 0.000 0.442 35 L N 1.286 122.424 121.223 -0.142 0.000 2.046 35 L HA -0.181 4.160 4.340 0.002 0.000 0.208 35 L C 2.784 179.512 176.870 -0.237 0.000 1.077 35 L CA 1.331 56.080 54.840 -0.152 0.000 0.747 35 L CB -0.573 41.441 42.059 -0.076 0.000 0.896 35 L HN 0.358 nan 8.230 nan 0.000 0.432 36 Q N -0.427 119.225 119.800 -0.246 0.000 2.167 36 Q HA -0.117 4.224 4.340 0.002 0.000 0.202 36 Q C 2.316 177.971 176.000 -0.575 0.000 0.970 36 Q CA 1.201 56.752 55.803 -0.419 0.000 0.855 36 Q CB -0.295 28.236 28.738 -0.345 0.000 0.911 36 Q HN 0.620 nan 8.270 nan 0.000 0.438 37 G N 1.370 109.927 108.800 -0.405 0.000 2.418 37 G HA2 -0.235 3.726 3.960 0.002 0.000 0.217 37 G HA3 -0.235 3.726 3.960 0.002 0.000 0.217 37 G C 1.475 176.097 174.900 -0.463 0.000 1.158 37 G CA 0.530 45.400 45.100 -0.383 0.000 0.771 37 G HN 0.080 nan 8.290 nan 0.000 0.545 38 K N 0.201 120.262 120.400 -0.565 0.000 2.057 38 K HA -0.050 4.271 4.320 0.002 0.000 0.206 38 K C 2.472 178.398 176.600 -1.122 0.000 1.050 38 K CA 1.279 56.998 56.287 -0.947 0.000 0.935 38 K CB -0.533 31.344 32.500 -1.038 0.000 0.715 38 K HN 0.373 nan 8.250 nan 0.000 0.439 39 Q N 0.959 120.343 119.800 -0.692 0.000 2.061 39 Q HA -0.106 4.235 4.340 0.002 0.000 0.204 39 Q C 1.897 177.795 176.000 -0.170 0.000 0.984 39 Q CA 2.231 57.851 55.803 -0.305 0.000 0.846 39 Q CB -0.415 28.215 28.738 -0.180 0.000 0.902 39 Q HN 0.280 nan 8.270 nan 0.000 0.421 40 A N -0.757 121.837 122.820 -0.377 0.000 1.902 40 A HA -0.226 4.095 4.320 0.002 0.000 0.217 40 A C 1.995 179.592 177.584 0.022 0.000 1.181 40 A CA 1.838 53.797 52.037 -0.130 0.000 0.623 40 A CB -1.127 17.697 19.000 -0.294 0.000 0.818 40 A HN 0.720 nan 8.150 nan 0.000 0.443 41 H N -1.678 117.260 119.070 -0.221 0.000 2.353 41 H HA -0.208 4.349 4.556 0.002 0.000 0.298 41 H C 1.723 177.189 175.328 0.230 0.000 1.103 41 H CA 2.511 58.487 56.048 -0.120 0.000 1.293 41 H CB -0.145 29.371 29.762 -0.411 0.000 1.372 41 H HN 0.650 nan 8.280 nan 0.000 0.501 42 W N 0.033 121.441 121.300 0.181 0.000 2.494 42 W HA 0.104 4.765 4.660 0.001 0.000 0.286 42 W C 1.244 177.845 176.519 0.137 0.000 1.218 42 W CA 0.221 57.648 57.345 0.136 0.000 1.313 42 W CB -0.585 28.960 29.460 0.142 0.000 1.105 42 W HN 0.277 nan 8.180 nan 0.000 0.561 43 N N 0.215 119.141 118.700 0.378 0.000 2.280 43 N HA 0.012 4.753 4.740 0.002 0.000 0.192 43 N C 0.327 175.995 175.510 0.262 0.000 1.109 43 N CA 0.107 53.333 53.050 0.293 0.000 0.855 43 N CB 0.588 39.247 38.487 0.287 0.000 0.974 43 N HN -0.181 nan 8.380 nan 0.000 0.482 44 V N 1.534 121.626 119.914 0.295 0.000 2.686 44 V HA 0.351 4.472 4.120 0.002 0.000 0.295 44 V C -0.025 176.277 176.094 0.347 0.000 1.055 44 V CA -0.264 62.212 62.300 0.293 0.000 1.050 44 V CB 1.082 33.060 31.823 0.258 0.000 0.984 44 V HN 0.061 nan 8.190 nan 0.000 0.482 45 V N 3.574 123.629 119.914 0.235 0.000 3.188 45 V HA 1.123 5.244 4.120 0.002 0.000 0.305 45 V C -0.108 176.058 176.094 0.120 0.000 1.232 45 V CA 0.118 62.491 62.300 0.122 0.000 1.043 45 V CB 1.127 32.946 31.823 -0.007 0.000 1.068 45 V HN 2.197 nan 8.190 nan 0.000 0.439 46 G N 0.903 109.746 108.800 0.072 0.000 2.362 46 G HA2 0.179 4.140 3.960 0.002 0.000 0.517 46 G HA3 0.179 4.140 3.960 0.002 0.000 0.517 46 G C -0.351 174.609 174.900 0.099 0.000 1.256 46 G CA -0.371 44.770 45.100 0.069 0.000 1.027 46 G HN 1.690 nan 8.290 nan 0.000 0.491 47 S N 0.494 116.236 115.700 0.071 0.000 2.552 47 S HA 0.332 4.803 4.470 0.002 0.000 0.289 47 S C 1.054 175.706 174.600 0.086 0.000 1.304 47 S CA 1.115 59.356 58.200 0.067 0.000 1.063 47 S CB 0.602 63.827 63.200 0.042 0.000 0.848 47 S HN 1.893 nan 8.310 nan 0.000 0.499 48 N N 0.543 119.295 118.700 0.087 0.000 2.735 48 N HA -0.220 4.521 4.740 0.002 0.000 0.248 48 N C 0.155 175.719 175.510 0.091 0.000 1.083 48 N CA 0.713 53.805 53.050 0.071 0.000 0.703 48 N CB -1.593 36.911 38.487 0.028 0.000 1.005 48 N HN 0.630 nan 8.380 nan 0.000 0.550 49 F N 0.657 120.611 119.950 0.007 0.000 2.095 49 F HA -0.097 4.431 4.527 0.002 0.000 0.298 49 F C 2.347 178.168 175.800 0.036 0.000 1.104 49 F CA 2.266 60.272 58.000 0.010 0.000 1.232 49 F CB -0.356 38.631 39.000 -0.022 0.000 0.987 49 F HN 0.289 nan 8.300 nan 0.000 0.475 50 R N 0.461 120.851 120.500 -0.183 0.000 2.080 50 R HA -0.200 4.141 4.340 0.002 0.000 0.236 50 R C 2.120 178.308 176.300 -0.186 0.000 1.137 50 R CA 2.188 58.136 56.100 -0.253 0.000 0.943 50 R CB -0.739 29.575 30.300 0.023 0.000 0.846 50 R HN 0.297 nan 8.270 nan 0.000 0.431 51 D N 0.250 120.589 120.400 -0.101 0.000 2.106 51 D HA -0.181 4.460 4.640 0.002 0.000 0.191 51 D C 1.925 178.157 176.300 -0.114 0.000 0.997 51 D CA 1.254 55.201 54.000 -0.088 0.000 0.834 51 D CB -0.124 40.637 40.800 -0.065 0.000 0.956 51 D HN 0.152 nan 8.370 nan 0.000 0.448 52 L N 0.045 121.195 121.223 -0.123 0.000 2.056 52 L HA -0.148 4.193 4.340 0.002 0.000 0.207 52 L C 2.306 179.103 176.870 -0.121 0.000 1.078 52 L CA 1.349 56.126 54.840 -0.106 0.000 0.749 52 L CB -0.786 41.236 42.059 -0.062 0.000 0.901 52 L HN 0.158 nan 8.230 nan 0.000 0.433 53 H N -0.639 118.203 119.070 -0.382 0.000 2.353 53 H HA -0.176 4.381 4.556 0.002 0.000 0.298 53 H C 2.011 177.287 175.328 -0.087 0.000 1.103 53 H CA 1.989 57.792 56.048 -0.409 0.000 1.293 53 H CB -0.077 29.118 29.762 -0.945 0.000 1.372 53 H HN 0.255 nan 8.280 nan 0.000 0.501 54 L N -0.617 120.505 121.223 -0.167 0.000 2.095 54 L HA -0.082 4.260 4.340 0.002 0.000 0.204 54 L C 2.626 179.421 176.870 -0.125 0.000 1.080 54 L CA 1.169 55.924 54.840 -0.142 0.000 0.759 54 L CB -0.446 41.563 42.059 -0.084 0.000 0.914 54 L HN 0.270 nan 8.230 nan 0.000 0.439 55 Q N 0.765 120.495 119.800 -0.116 0.000 2.124 55 Q HA -0.171 4.170 4.340 0.002 0.000 0.202 55 Q C 2.150 178.077 176.000 -0.122 0.000 0.977 55 Q CA 1.717 57.449 55.803 -0.118 0.000 0.850 55 Q CB -0.333 28.331 28.738 -0.124 0.000 0.901 55 Q HN 0.440 nan 8.270 nan 0.000 0.429 56 L N 0.053 121.208 121.223 -0.113 0.000 2.083 56 L HA -0.179 4.162 4.340 0.002 0.000 0.209 56 L C 1.882 178.631 176.870 -0.202 0.000 1.083 56 L CA 1.277 56.040 54.840 -0.129 0.000 0.752 56 L CB -0.390 41.619 42.059 -0.084 0.000 0.899 56 L HN 0.210 nan 8.230 nan 0.000 0.433 57 D N -0.119 120.129 120.400 -0.253 0.000 2.183 57 D HA -0.146 4.495 4.640 0.002 0.000 0.203 57 D C 2.146 178.319 176.300 -0.211 0.000 0.969 57 D CA 0.879 54.651 54.000 -0.380 0.000 0.842 57 D CB 0.164 40.686 40.800 -0.464 0.000 0.957 57 D HN 0.326 nan 8.370 nan 0.000 0.484 58 E N -0.276 119.837 120.200 -0.145 0.000 2.072 58 E HA -0.143 4.208 4.350 0.002 0.000 0.191 58 E C 2.040 178.612 176.600 -0.047 0.000 0.985 58 E CA 0.355 56.705 56.400 -0.083 0.000 0.801 58 E CB -0.032 29.620 29.700 -0.080 0.000 0.750 58 E HN 0.179 nan 8.360 nan 0.000 0.452 59 L N 0.639 121.816 121.223 -0.076 0.000 2.131 59 L HA -0.137 4.205 4.340 0.002 0.000 0.210 59 L C 2.089 178.955 176.870 -0.007 0.000 1.092 59 L CA 1.243 56.059 54.840 -0.039 0.000 0.759 59 L CB -0.095 41.916 42.059 -0.080 0.000 0.903 59 L HN -0.081 nan 8.230 nan 0.000 0.435 60 V N -0.165 119.694 119.914 -0.092 0.000 2.379 60 V HA -0.229 3.893 4.120 0.002 0.000 0.245 60 V C 2.285 178.341 176.094 -0.063 0.000 1.044 60 V CA 1.835 64.067 62.300 -0.112 0.000 1.036 60 V CB -0.799 30.893 31.823 -0.217 0.000 0.664 60 V HN 0.446 nan 8.190 nan 0.000 0.453 61 D N -0.328 120.040 120.400 -0.054 0.000 2.123 61 D HA -0.215 4.426 4.640 0.002 0.000 0.196 61 D C 1.920 178.231 176.300 0.019 0.000 0.992 61 D CA 1.532 55.516 54.000 -0.027 0.000 0.833 61 D CB -0.257 40.532 40.800 -0.019 0.000 0.954 61 D HN 0.461 nan 8.370 nan 0.000 0.455 62 F N 1.425 121.332 119.950 -0.072 0.000 2.146 62 F HA -0.102 4.426 4.527 0.002 0.000 0.298 62 F C 2.233 178.002 175.800 -0.051 0.000 1.096 62 F CA 1.395 59.363 58.000 -0.052 0.000 1.275 62 F CB -0.112 38.861 39.000 -0.045 0.000 1.008 62 F HN -0.081 nan 8.300 nan 0.000 0.480 63 A N 0.455 123.312 122.820 0.061 0.000 1.898 63 A HA -0.154 4.167 4.320 0.002 0.000 0.216 63 A C 2.311 179.826 177.584 -0.115 0.000 1.181 63 A CA 1.593 53.613 52.037 -0.028 0.000 0.620 63 A CB -0.659 18.343 19.000 0.004 0.000 0.819 63 A HN 0.418 nan 8.150 nan 0.000 0.442 64 R N 0.130 120.570 120.500 -0.101 0.000 2.073 64 R HA -0.150 4.191 4.340 0.002 0.000 0.234 64 R C 2.235 178.459 176.300 -0.127 0.000 1.134 64 R CA 1.622 57.663 56.100 -0.099 0.000 0.952 64 R CB -0.393 29.859 30.300 -0.080 0.000 0.850 64 R HN 0.861 nan 8.270 nan 0.000 0.433 65 E N -0.209 119.892 120.200 -0.164 0.000 2.204 65 E HA -0.096 4.255 4.350 0.002 0.000 0.194 65 E C 1.913 178.367 176.600 -0.243 0.000 0.989 65 E CA 1.227 57.518 56.400 -0.182 0.000 0.824 65 E CB -0.196 29.396 29.700 -0.180 0.000 0.756 65 E HN 0.397 nan 8.360 nan 0.000 0.477 66 G N 2.148 110.744 108.800 -0.341 0.000 2.394 66 G HA2 -0.298 3.664 3.960 0.002 0.000 0.215 66 G HA3 -0.298 3.664 3.960 0.002 0.000 0.215 66 G C 1.869 176.661 174.900 -0.179 0.000 1.165 66 G CA 1.173 46.070 45.100 -0.339 0.000 0.784 66 G HN 0.440 nan 8.290 nan 0.000 0.535 67 S N 0.762 116.380 115.700 -0.137 0.000 2.382 67 S HA -0.148 4.324 4.470 0.002 0.000 0.228 67 S C 1.862 176.417 174.600 -0.075 0.000 1.027 67 S CA 1.810 59.958 58.200 -0.088 0.000 0.991 67 S CB -0.411 62.748 63.200 -0.070 0.000 0.823 67 S HN 0.363 nan 8.310 nan 0.000 0.469 68 D N 1.216 121.566 120.400 -0.082 0.000 2.144 68 D HA -0.067 4.574 4.640 0.002 0.000 0.199 68 D C 1.866 178.130 176.300 -0.060 0.000 0.984 68 D CA 1.695 55.657 54.000 -0.063 0.000 0.834 68 D CB -0.395 40.367 40.800 -0.064 0.000 0.955 68 D HN 0.445 nan 8.370 nan 0.000 0.465 69 T N 0.237 114.742 114.554 -0.081 0.000 2.737 69 T HA -0.083 4.268 4.350 0.002 0.000 0.265 69 T C 1.820 176.490 174.700 -0.050 0.000 1.038 69 T CA 0.649 62.707 62.100 -0.070 0.000 1.144 69 T CB -0.037 68.773 68.868 -0.097 0.000 0.866 69 T HN 0.150 nan 8.240 nan 0.000 0.434 70 I N 1.686 122.222 120.570 -0.057 0.000 2.252 70 I HA -0.070 4.102 4.170 0.002 0.000 0.245 70 I C 2.914 179.018 176.117 -0.020 0.000 1.102 70 I CA 1.000 62.275 61.300 -0.040 0.000 1.385 70 I CB -1.654 36.315 38.000 -0.052 0.000 1.064 70 I HN 0.172 nan 8.210 nan 0.000 0.414 71 A N 0.798 123.603 122.820 -0.024 0.000 1.877 71 A HA -0.204 4.117 4.320 0.002 0.000 0.216 71 A C 2.209 179.794 177.584 0.000 0.000 1.186 71 A CA 1.596 53.627 52.037 -0.011 0.000 0.620 71 A CB -0.648 18.342 19.000 -0.018 0.000 0.822 71 A HN 0.501 nan 8.150 nan 0.000 0.443 72 E N -1.095 119.101 120.200 -0.007 0.000 2.204 72 E HA -0.177 4.174 4.350 0.002 0.000 0.194 72 E C 2.203 178.812 176.600 0.014 0.000 0.989 72 E CA 0.972 57.373 56.400 0.001 0.000 0.824 72 E CB -0.109 29.585 29.700 -0.009 0.000 0.756 72 E HN 0.446 nan 8.360 nan 0.000 0.477 73 R N 1.258 121.767 120.500 0.016 0.000 2.092 73 R HA -0.023 4.318 4.340 0.002 0.000 0.231 73 R C 2.011 178.356 176.300 0.075 0.000 1.119 73 R CA 1.341 57.463 56.100 0.038 0.000 0.970 73 R CB -0.312 30.007 30.300 0.032 0.000 0.864 73 R HN 0.125 nan 8.270 nan 0.000 0.440 74 M N 0.049 119.690 119.600 0.070 0.000 2.117 74 M HA -0.135 4.346 4.480 0.002 0.000 0.262 74 M C 2.061 178.411 176.300 0.082 0.000 1.065 74 M CA 1.533 56.890 55.300 0.095 0.000 1.114 74 M CB -0.185 32.452 32.600 0.062 0.000 1.361 74 M HN -0.004 nan 8.290 nan 0.000 0.408 75 R N 0.349 120.880 120.500 0.052 0.000 2.091 75 R HA -0.063 4.278 4.340 0.002 0.000 0.238 75 R C 2.264 178.595 176.300 0.052 0.000 1.136 75 R CA 1.703 57.829 56.100 0.043 0.000 0.959 75 R CB -1.353 28.963 30.300 0.026 0.000 0.856 75 R HN 0.434 nan 8.270 nan 0.000 0.437 76 A N 1.124 123.975 122.820 0.053 0.000 1.883 76 A HA -0.119 4.202 4.320 0.002 0.000 0.217 76 A C 1.695 179.329 177.584 0.084 0.000 1.186 76 A CA 1.204 53.274 52.037 0.055 0.000 0.624 76 A CB -0.286 18.739 19.000 0.042 0.000 0.822 76 A HN 0.110 nan 8.150 nan 0.000 0.444 77 L N -0.693 120.598 121.223 0.114 0.000 2.645 77 L HA 0.139 4.480 4.340 0.002 0.000 0.234 77 L C 0.323 177.280 176.870 0.145 0.000 1.165 77 L CA 1.172 56.108 54.840 0.160 0.000 0.944 77 L CB -1.394 40.782 42.059 0.196 0.000 1.149 77 L HN 0.559 nan 8.230 nan 0.000 0.446 78 D N -1.393 119.068 120.400 0.102 0.000 3.099 78 D HA -0.155 4.486 4.640 0.002 0.000 0.213 78 D C 0.504 176.839 176.300 0.059 0.000 1.121 78 D CA 0.902 54.944 54.000 0.070 0.000 0.951 78 D CB -0.421 40.417 40.800 0.063 0.000 1.102 78 D HN 0.409 nan 8.370 nan 0.000 0.423 79 A N -0.601 122.268 122.820 0.081 0.000 2.282 79 A HA 0.721 5.042 4.320 0.002 0.000 0.319 79 A C 0.016 177.628 177.584 0.048 0.000 1.121 79 A CA -0.362 51.719 52.037 0.073 0.000 0.836 79 A CB 1.491 20.559 19.000 0.113 0.000 1.146 79 A HN 0.299 nan 8.150 nan 0.000 0.494 80 V N 3.656 123.591 119.914 0.035 0.000 2.326 80 V HA 0.375 4.496 4.120 0.002 0.000 0.281 80 V C -1.988 174.117 176.094 0.018 0.000 1.015 80 V CA -1.087 61.226 62.300 0.022 0.000 0.823 80 V CB 1.029 32.860 31.823 0.014 0.000 1.009 80 V HN 0.920 nan 8.190 nan 0.000 0.436 81 P HA 0.385 nan 4.420 nan 0.000 0.274 81 P C -1.250 176.052 177.300 0.003 0.000 1.237 81 P CA -0.164 62.941 63.100 0.007 0.000 0.793 81 P CB 1.511 33.213 31.700 0.003 0.000 0.977 82 D N -0.002 120.399 120.400 0.000 0.000 2.476 82 D HA 0.399 5.040 4.640 0.002 0.000 0.251 82 D C 0.270 176.568 176.300 -0.004 0.000 1.291 82 D CA -0.565 53.435 54.000 -0.001 0.000 0.939 82 D CB 0.397 41.198 40.800 0.001 0.000 1.221 82 D HN 0.437 nan 8.370 nan 0.000 0.567 83 G N 3.046 111.843 108.800 -0.005 0.000 3.899 83 G HA2 0.131 4.092 3.960 0.002 0.000 0.293 83 G HA3 0.131 4.092 3.960 0.002 0.000 0.293 83 G C 0.417 175.314 174.900 -0.004 0.000 1.054 83 G CA -0.469 44.627 45.100 -0.007 0.000 0.846 83 G HN 0.280 nan 8.290 nan 0.000 0.525 84 R N 0.638 121.137 120.500 -0.001 0.000 2.694 84 R HA 0.231 4.572 4.340 0.002 0.000 0.268 84 R C 1.990 178.292 176.300 0.003 0.000 1.061 84 R CA 0.470 56.571 56.100 0.002 0.000 1.133 84 R CB 0.903 31.204 30.300 0.003 0.000 1.020 84 R HN 0.299 nan 8.270 nan 0.000 0.475 85 S N 1.418 117.122 115.700 0.005 0.000 2.359 85 S HA -0.255 4.216 4.470 0.002 0.000 0.223 85 S C 1.189 175.794 174.600 0.008 0.000 1.039 85 S CA 1.719 59.923 58.200 0.008 0.000 1.042 85 S CB -0.341 62.866 63.200 0.012 0.000 0.915 85 S HN 0.621 nan 8.310 nan 0.000 0.439 86 D N 1.433 121.838 120.400 0.008 0.000 2.116 86 D HA -0.094 4.547 4.640 0.002 0.000 0.193 86 D C 2.112 178.416 176.300 0.007 0.000 0.998 86 D CA 1.942 55.947 54.000 0.008 0.000 0.836 86 D CB -0.720 40.084 40.800 0.008 0.000 0.951 86 D HN 0.515 nan 8.370 nan 0.000 0.449 87 T N 1.131 115.688 114.554 0.005 0.000 2.746 87 T HA -0.098 4.253 4.350 0.002 0.000 0.267 87 T C 2.354 177.056 174.700 0.003 0.000 1.039 87 T CA 0.695 62.797 62.100 0.004 0.000 1.142 87 T CB -0.332 68.537 68.868 0.002 0.000 0.866 87 T HN -0.024 nan 8.240 nan 0.000 0.444 88 V N 1.860 121.775 119.914 0.002 0.000 2.261 88 V HA -0.187 3.934 4.120 0.002 0.000 0.246 88 V C 2.932 179.029 176.094 0.005 0.000 1.047 88 V CA 1.778 64.079 62.300 0.001 0.000 1.015 88 V CB -1.285 30.537 31.823 -0.002 0.000 0.642 88 V HN 0.537 nan 8.190 nan 0.000 0.446 89 A N -0.227 122.598 122.820 0.008 0.000 1.978 89 A HA -0.094 4.227 4.320 0.002 0.000 0.220 89 A C 2.306 179.896 177.584 0.011 0.000 1.170 89 A CA 2.176 54.220 52.037 0.011 0.000 0.636 89 A CB -0.601 18.407 19.000 0.013 0.000 0.810 89 A HN 0.603 nan 8.150 nan 0.000 0.448 90 A N -1.014 121.812 122.820 0.009 0.000 2.030 90 A HA 0.109 4.431 4.320 0.002 0.000 0.215 90 A C 2.208 179.796 177.584 0.008 0.000 1.164 90 A CA 1.927 53.969 52.037 0.009 0.000 0.697 90 A CB -0.583 18.422 19.000 0.008 0.000 0.827 90 A HN 0.700 nan 8.150 nan 0.000 0.457 91 T N -4.400 110.158 114.554 0.006 0.000 2.990 91 T HA 0.135 4.487 4.350 0.002 0.000 0.250 91 T C 0.967 175.670 174.700 0.005 0.000 1.041 91 T CA 0.738 62.840 62.100 0.005 0.000 1.010 91 T CB -0.578 68.291 68.868 0.002 0.000 1.003 91 T HN 0.214 nan 8.240 nan 0.000 0.499 92 T N 2.885 117.442 114.554 0.006 0.000 2.932 92 T HA 0.212 4.563 4.350 0.002 0.000 0.312 92 T C 1.439 176.145 174.700 0.010 0.000 1.071 92 T CA 0.807 62.911 62.100 0.006 0.000 1.128 92 T CB 0.837 69.710 68.868 0.007 0.000 0.984 92 T HN 0.527 nan 8.240 nan 0.000 0.549 93 T N 3.193 117.753 114.554 0.011 0.000 3.069 93 T HA 0.305 4.656 4.350 0.002 0.000 0.252 93 T C 0.791 175.503 174.700 0.019 0.000 1.053 93 T CA -0.326 61.782 62.100 0.014 0.000 0.964 93 T CB -0.106 68.769 68.868 0.012 0.000 1.005 93 T HN 0.455 nan 8.240 nan 0.000 0.532 94 L N 2.268 123.504 121.223 0.021 0.000 2.380 94 L HA 0.372 4.713 4.340 0.002 0.000 0.273 94 L C -2.267 174.627 176.870 0.040 0.000 1.138 94 L CA -1.939 52.919 54.840 0.030 0.000 0.832 94 L CB 0.144 42.221 42.059 0.030 0.000 1.124 94 L HN 0.009 nan 8.230 nan 0.000 0.454 95 P HA 0.030 nan 4.420 nan 0.000 0.271 95 P C -0.243 177.100 177.300 0.072 0.000 1.220 95 P CA -0.232 62.897 63.100 0.049 0.000 0.768 95 P CB 0.493 32.220 31.700 0.045 0.000 0.848 96 E N 2.941 123.177 120.200 0.059 0.000 2.568 96 E HA -0.064 4.287 4.350 0.002 0.000 0.262 96 E C -0.976 175.687 176.600 0.106 0.000 0.961 96 E CA -0.083 56.363 56.400 0.077 0.000 0.945 96 E CB 0.170 29.896 29.700 0.044 0.000 0.924 96 E HN 0.237 nan 8.360 nan 0.000 0.467 97 F N 5.358 125.303 119.950 -0.009 0.000 2.385 97 F HA 0.406 4.934 4.527 0.001 0.000 0.336 97 F C -1.940 173.851 175.800 -0.015 0.000 1.100 97 F CA -2.240 55.755 58.000 -0.009 0.000 1.116 97 F CB 0.803 39.793 39.000 -0.017 0.000 1.166 97 F HN 0.446 nan 8.300 nan 0.000 0.511 98 P HA 0.171 nan 4.420 nan 0.000 0.271 98 P C -0.751 176.463 177.300 -0.144 0.000 1.233 98 P CA 0.134 63.058 63.100 -0.293 0.000 0.789 98 P CB 0.727 32.212 31.700 -0.359 0.000 0.951 99 A N -0.126 122.534 122.820 -0.268 0.000 2.348 99 A HA 0.287 4.608 4.320 0.002 0.000 0.224 99 A C 0.114 177.295 177.584 -0.671 0.000 1.227 99 A CA 0.419 52.167 52.037 -0.481 0.000 0.885 99 A CB -0.476 18.087 19.000 -0.730 0.000 0.933 99 A HN 0.389 nan 8.150 nan 0.000 0.506 100 F N -0.237 119.752 119.950 0.064 0.000 2.732 100 F HA 0.429 4.957 4.527 0.002 0.000 0.394 100 F C 0.540 176.389 175.800 0.081 0.000 1.194 100 F CA -1.284 56.756 58.000 0.066 0.000 1.127 100 F CB 0.151 39.169 39.000 0.030 0.000 1.470 100 F HN -0.045 nan 8.300 nan 0.000 0.505 101 E N 1.483 121.862 120.200 0.298 0.000 2.414 101 E HA 0.226 4.578 4.350 0.002 0.000 0.263 101 E C -0.626 176.065 176.600 0.151 0.000 1.000 101 E CA -0.086 56.427 56.400 0.190 0.000 0.914 101 E CB 0.547 30.325 29.700 0.131 0.000 0.948 101 E HN 0.136 nan 8.360 nan 0.000 0.444 102 R N 1.158 121.742 120.500 0.140 0.000 2.686 102 R HA 0.242 4.583 4.340 0.002 0.000 0.283 102 R C -0.434 175.929 176.300 0.104 0.000 0.978 102 R CA -0.717 55.441 56.100 0.098 0.000 0.897 102 R CB 1.798 32.143 30.300 0.075 0.000 1.192 102 R HN 0.687 nan 8.270 nan 0.000 0.457 103 S N -0.274 115.470 115.700 0.073 0.000 2.584 103 S HA -0.022 4.449 4.470 0.002 0.000 0.270 103 S C 1.464 176.118 174.600 0.090 0.000 1.346 103 S CA 0.240 58.483 58.200 0.073 0.000 1.018 103 S CB 0.752 63.980 63.200 0.047 0.000 0.899 103 S HN 0.681 nan 8.310 nan 0.000 0.542 104 T N -0.273 114.339 114.554 0.097 0.000 2.759 104 T HA -0.147 4.204 4.350 0.002 0.000 0.269 104 T C 1.952 176.692 174.700 0.066 0.000 1.042 104 T CA 1.200 63.356 62.100 0.094 0.000 1.140 104 T CB -1.072 67.850 68.868 0.090 0.000 0.864 104 T HN 0.926 nan 8.240 nan 0.000 0.455 105 A N 2.151 125.002 122.820 0.051 0.000 1.933 105 A HA -0.095 4.226 4.320 0.002 0.000 0.218 105 A C 2.188 179.795 177.584 0.039 0.000 1.175 105 A CA 1.690 53.750 52.037 0.037 0.000 0.628 105 A CB -0.666 18.351 19.000 0.028 0.000 0.814 105 A HN 0.484 nan 8.150 nan 0.000 0.444 106 D N -0.553 119.872 120.400 0.042 0.000 2.234 106 D HA -0.020 4.621 4.640 0.002 0.000 0.205 106 D C 1.995 178.330 176.300 0.058 0.000 0.962 106 D CA 0.971 54.990 54.000 0.032 0.000 0.855 106 D CB -0.119 40.687 40.800 0.010 0.000 0.951 106 D HN 0.241 nan 8.370 nan 0.000 0.500 107 V N 0.553 120.526 119.914 0.099 0.000 2.453 107 V HA -0.161 3.960 4.120 0.002 0.000 0.247 107 V C 2.630 178.803 176.094 0.131 0.000 1.048 107 V CA 0.801 63.205 62.300 0.173 0.000 1.049 107 V CB -0.330 31.603 31.823 0.184 0.000 0.672 107 V HN 0.045 nan 8.190 nan 0.000 0.457 108 V N 0.414 120.373 119.914 0.075 0.000 2.287 108 V HA -0.275 3.846 4.120 0.002 0.000 0.248 108 V C 2.304 178.428 176.094 0.050 0.000 1.053 108 V CA 2.337 64.663 62.300 0.044 0.000 1.027 108 V CB -0.639 31.197 31.823 0.022 0.000 0.646 108 V HN 0.557 nan 8.190 nan 0.000 0.447 109 D N -0.213 120.218 120.400 0.051 0.000 2.097 109 D HA -0.081 4.560 4.640 0.002 0.000 0.197 109 D C 2.179 178.518 176.300 0.064 0.000 0.984 109 D CA 1.044 55.071 54.000 0.045 0.000 0.826 109 D CB -0.278 40.541 40.800 0.031 0.000 0.973 109 D HN 0.312 nan 8.370 nan 0.000 0.460 110 L N 0.598 121.875 121.223 0.090 0.000 1.970 110 L HA -0.183 4.158 4.340 0.002 0.000 0.212 110 L C 2.454 179.442 176.870 0.197 0.000 1.071 110 L CA 0.833 55.756 54.840 0.139 0.000 0.751 110 L CB -0.330 41.827 42.059 0.163 0.000 0.889 110 L HN 0.061 nan 8.230 nan 0.000 0.432 111 I N -0.526 120.170 120.570 0.210 0.000 2.315 111 I HA -0.233 3.938 4.170 0.002 0.000 0.248 111 I C 2.567 178.717 176.117 0.055 0.000 1.117 111 I CA 1.569 62.935 61.300 0.110 0.000 1.404 111 I CB -1.345 36.681 38.000 0.043 0.000 1.071 111 I HN 0.311 nan 8.210 nan 0.000 0.419 112 T N 0.602 115.186 114.554 0.050 0.000 2.720 112 T HA -0.174 4.177 4.350 0.002 0.000 0.268 112 T C 1.911 176.634 174.700 0.038 0.000 1.037 112 T CA 2.080 64.200 62.100 0.033 0.000 1.144 112 T CB -0.283 68.603 68.868 0.032 0.000 0.864 112 T HN 0.335 nan 8.240 nan 0.000 0.444 113 T N 1.426 116.010 114.554 0.050 0.000 2.746 113 T HA -0.052 4.299 4.350 0.002 0.000 0.267 113 T C 2.174 176.902 174.700 0.046 0.000 1.039 113 T CA 1.057 63.185 62.100 0.046 0.000 1.142 113 T CB -0.127 68.771 68.868 0.050 0.000 0.866 113 T HN 0.333 nan 8.240 nan 0.000 0.444 114 R N 0.162 120.697 120.500 0.058 0.000 2.115 114 R HA 0.205 4.546 4.340 0.002 0.000 0.226 114 R C 2.320 178.636 176.300 0.027 0.000 1.100 114 R CA 0.727 56.856 56.100 0.048 0.000 0.980 114 R CB -0.299 30.038 30.300 0.063 0.000 0.875 114 R HN 0.385 nan 8.270 nan 0.000 0.445 115 I N 1.072 121.655 120.570 0.021 0.000 2.202 115 I HA -0.279 3.893 4.170 0.002 0.000 0.242 115 I C 1.491 177.621 176.117 0.022 0.000 1.091 115 I CA 1.099 62.408 61.300 0.016 0.000 1.368 115 I CB -0.277 37.727 38.000 0.007 0.000 1.058 115 I HN 0.176 nan 8.210 nan 0.000 0.410 116 N N 1.270 119.984 118.700 0.024 0.000 2.120 116 N HA -0.151 4.590 4.740 0.002 0.000 0.188 116 N C 1.891 177.414 175.510 0.022 0.000 1.024 116 N CA 1.628 54.691 53.050 0.023 0.000 0.852 116 N CB -0.501 38.000 38.487 0.023 0.000 1.003 116 N HN 0.358 nan 8.380 nan 0.000 0.424 117 A N 0.462 123.296 122.820 0.024 0.000 1.908 117 A HA -0.135 4.186 4.320 0.002 0.000 0.218 117 A C 2.346 179.943 177.584 0.021 0.000 1.181 117 A CA 2.077 54.128 52.037 0.023 0.000 0.627 117 A CB -1.099 17.916 19.000 0.026 0.000 0.818 117 A HN 0.330 nan 8.150 nan 0.000 0.445 118 T N -0.576 113.991 114.554 0.022 0.000 2.821 118 T HA -0.082 4.269 4.350 0.002 0.000 0.267 118 T C 1.796 176.514 174.700 0.029 0.000 1.046 118 T CA 1.451 63.565 62.100 0.023 0.000 1.139 118 T CB -0.297 68.587 68.868 0.026 0.000 0.871 118 T HN 0.149 nan 8.240 nan 0.000 0.454 119 V N 1.617 121.549 119.914 0.030 0.000 2.548 119 V HA -0.114 4.007 4.120 0.002 0.000 0.249 119 V C 2.353 178.462 176.094 0.024 0.000 1.055 119 V CA 1.576 63.895 62.300 0.031 0.000 1.065 119 V CB -0.473 31.365 31.823 0.025 0.000 0.681 119 V HN 0.427 nan 8.190 nan 0.000 0.462 120 D N -0.132 120.280 120.400 0.020 0.000 2.144 120 D HA -0.152 4.489 4.640 0.002 0.000 0.199 120 D C 2.199 178.511 176.300 0.020 0.000 0.984 120 D CA 1.700 55.711 54.000 0.018 0.000 0.834 120 D CB -0.017 40.792 40.800 0.016 0.000 0.955 120 D HN 0.360 nan 8.370 nan 0.000 0.465 121 T N -0.085 114.481 114.554 0.018 0.000 2.708 121 T HA -0.096 4.255 4.350 0.002 0.000 0.266 121 T C 2.060 176.770 174.700 0.018 0.000 1.037 121 T CA 1.026 63.134 62.100 0.014 0.000 1.146 121 T CB -0.211 68.662 68.868 0.008 0.000 0.865 121 T HN 0.202 nan 8.240 nan 0.000 0.435 122 I N 0.465 121.050 120.570 0.026 0.000 2.252 122 I HA -0.131 4.040 4.170 0.002 0.000 0.245 122 I C 2.744 178.902 176.117 0.069 0.000 1.102 122 I CA 1.269 62.593 61.300 0.039 0.000 1.385 122 I CB -0.334 37.696 38.000 0.050 0.000 1.064 122 I HN 0.089 nan 8.210 nan 0.000 0.414 123 R N 0.270 120.801 120.500 0.052 0.000 2.148 123 R HA -0.087 4.254 4.340 0.002 0.000 0.227 123 R C 2.398 178.744 176.300 0.077 0.000 1.103 123 R CA 0.895 57.027 56.100 0.053 0.000 0.983 123 R CB -0.160 30.146 30.300 0.011 0.000 0.874 123 R HN 0.255 nan 8.270 nan 0.000 0.451 124 R N 0.066 120.597 120.500 0.052 0.000 2.090 124 R HA -0.072 4.269 4.340 0.002 0.000 0.228 124 R C 2.042 178.369 176.300 0.044 0.000 1.110 124 R CA 1.337 57.463 56.100 0.043 0.000 0.973 124 R CB 0.177 30.492 30.300 0.024 0.000 0.869 124 R HN 0.185 nan 8.270 nan 0.000 0.440 125 V N -2.570 117.365 119.914 0.035 0.000 3.506 125 V HA 0.026 4.147 4.120 0.002 0.000 0.263 125 V C 1.799 177.897 176.094 0.006 0.000 1.203 125 V CA 0.946 63.244 62.300 -0.003 0.000 1.133 125 V CB -0.288 31.500 31.823 -0.058 0.000 0.802 125 V HN 0.259 nan 8.190 nan 0.000 0.459 126 H N 2.385 121.448 119.070 -0.012 0.000 2.261 126 H HA -0.231 4.326 4.556 0.002 0.000 0.290 126 H C 1.939 177.285 175.328 0.029 0.000 1.081 126 H CA 2.813 58.869 56.048 0.013 0.000 1.196 126 H CB -0.423 29.374 29.762 0.058 0.000 1.350 126 H HN 0.391 nan 8.280 nan 0.000 0.498 127 D N -0.191 120.197 120.400 -0.020 0.000 2.190 127 D HA -0.145 4.496 4.640 0.002 0.000 0.200 127 D C 2.124 178.384 176.300 -0.068 0.000 0.992 127 D CA 1.366 55.329 54.000 -0.063 0.000 0.854 127 D CB -0.584 40.260 40.800 0.075 0.000 0.936 127 D HN 0.600 nan 8.370 nan 0.000 0.462 128 A N 0.383 123.181 122.820 -0.036 0.000 1.898 128 A HA -0.049 4.272 4.320 0.002 0.000 0.214 128 A C 2.370 179.979 177.584 0.040 0.000 1.183 128 A CA 1.325 53.367 52.037 0.008 0.000 0.622 128 A CB -0.678 18.330 19.000 0.013 0.000 0.824 128 A HN 0.216 nan 8.150 nan 0.000 0.444 129 V N -0.667 119.210 119.914 -0.062 0.000 2.548 129 V HA -0.158 3.964 4.120 0.002 0.000 0.249 129 V C 1.843 178.019 176.094 0.137 0.000 1.055 129 V CA 2.908 65.207 62.300 -0.002 0.000 1.065 129 V CB -0.598 30.985 31.823 -0.401 0.000 0.681 129 V HN 0.476 nan 8.190 nan 0.000 0.462 130 D N 0.931 121.265 120.400 -0.108 0.000 2.117 130 D HA -0.036 4.605 4.640 0.002 0.000 0.198 130 D C 2.131 178.419 176.300 -0.021 0.000 0.982 130 D CA 1.738 55.660 54.000 -0.131 0.000 0.828 130 D CB -0.210 40.381 40.800 -0.348 0.000 0.967 130 D HN 0.571 nan 8.370 nan 0.000 0.464 131 A N 0.156 122.978 122.820 0.003 0.000 1.972 131 A HA -0.154 4.167 4.320 0.002 0.000 0.219 131 A C 2.129 179.752 177.584 0.066 0.000 1.169 131 A CA 1.754 53.811 52.037 0.034 0.000 0.635 131 A CB -0.525 18.497 19.000 0.038 0.000 0.810 131 A HN 0.397 nan 8.150 nan 0.000 0.446 132 E N -1.087 119.189 120.200 0.128 0.000 2.166 132 E HA -0.029 4.323 4.350 0.002 0.000 0.192 132 E C -0.600 176.015 176.600 0.025 0.000 0.967 132 E CA 0.700 57.172 56.400 0.120 0.000 0.840 132 E CB 0.275 30.084 29.700 0.182 0.000 0.795 132 E HN 0.406 nan 8.360 nan 0.000 0.470 133 D N -0.980 119.435 120.400 0.024 0.000 2.319 133 D HA 0.176 4.817 4.640 0.002 0.000 0.237 133 D C -2.284 173.983 176.300 -0.056 0.000 1.353 133 D CA -1.661 52.239 54.000 -0.167 0.000 0.992 133 D CB 1.604 42.148 40.800 -0.427 0.000 1.368 133 D HN -0.186 nan 8.370 nan 0.000 0.564 134 P HA -0.155 nan 4.420 nan 0.000 0.216 134 P C 1.233 178.486 177.300 -0.077 0.000 1.153 134 P CA 0.978 64.041 63.100 -0.061 0.000 0.858 134 P CB 0.307 31.980 31.700 -0.045 0.000 0.789 135 S N -1.213 114.426 115.700 -0.102 0.000 2.402 135 S HA -0.154 4.317 4.470 0.002 0.000 0.233 135 S C 1.836 176.391 174.600 -0.075 0.000 1.030 135 S CA 1.881 60.025 58.200 -0.093 0.000 1.003 135 S CB -1.398 61.727 63.200 -0.124 0.000 0.813 135 S HN 0.308 nan 8.310 nan 0.000 0.477 136 T N 1.802 116.333 114.554 -0.038 0.000 2.985 136 T HA 0.153 4.504 4.350 0.002 0.000 0.266 136 T C 2.112 176.761 174.700 -0.084 0.000 1.076 136 T CA 0.865 62.970 62.100 0.008 0.000 1.135 136 T CB -0.295 68.704 68.868 0.218 0.000 0.890 136 T HN 0.458 nan 8.240 nan 0.000 0.480 137 A N 1.829 124.565 122.820 -0.139 0.000 1.969 137 A HA -0.113 4.208 4.320 0.002 0.000 0.218 137 A C 1.998 179.187 177.584 -0.659 0.000 1.169 137 A CA 1.495 53.348 52.037 -0.307 0.000 0.635 137 A CB -0.492 18.348 19.000 -0.266 0.000 0.810 137 A HN 0.297 nan 8.150 nan 0.000 0.445 138 D N 0.037 120.192 120.400 -0.408 0.000 2.178 138 D HA -0.078 4.563 4.640 0.002 0.000 0.202 138 D C 1.859 178.074 176.300 -0.141 0.000 0.974 138 D CA 0.787 54.621 54.000 -0.277 0.000 0.841 138 D CB -0.240 40.530 40.800 -0.050 0.000 0.953 138 D HN 0.469 nan 8.370 nan 0.000 0.478 139 L N -0.029 121.125 121.223 -0.115 0.000 2.093 139 L HA -0.098 4.243 4.340 0.002 0.000 0.208 139 L C 2.320 179.172 176.870 -0.031 0.000 1.085 139 L CA 0.629 55.437 54.840 -0.053 0.000 0.755 139 L CB -0.346 41.682 42.059 -0.052 0.000 0.904 139 L HN 0.067 nan 8.230 nan 0.000 0.435 140 L N -1.162 120.018 121.223 -0.072 0.000 2.141 140 L HA -0.196 4.145 4.340 0.002 0.000 0.209 140 L C 2.433 179.378 176.870 0.125 0.000 1.094 140 L CA 1.137 55.984 54.840 0.012 0.000 0.763 140 L CB -0.755 41.320 42.059 0.027 0.000 0.908 140 L HN 0.346 nan 8.230 nan 0.000 0.437 141 H N -0.835 118.283 119.070 0.079 0.000 2.423 141 H HA -0.074 4.484 4.556 0.002 0.000 0.297 141 H C 2.318 177.686 175.328 0.066 0.000 1.075 141 H CA 0.501 56.581 56.048 0.053 0.000 1.342 141 H CB 0.015 29.806 29.762 0.050 0.000 1.395 141 H HN 0.392 nan 8.280 nan 0.000 0.530 142 G N 0.747 109.666 108.800 0.199 0.000 2.403 142 G HA2 -0.158 3.803 3.960 0.002 0.000 0.216 142 G HA3 -0.158 3.803 3.960 0.002 0.000 0.216 142 G C 1.629 176.710 174.900 0.301 0.000 1.154 142 G CA 0.336 45.554 45.100 0.198 0.000 0.784 142 G HN 0.195 nan 8.290 nan 0.000 0.538 143 L N 0.078 121.445 121.223 0.240 0.000 2.017 143 L HA -0.018 4.323 4.340 0.002 0.000 0.208 143 L C 2.869 179.898 176.870 0.265 0.000 1.073 143 L CA 0.769 55.797 54.840 0.313 0.000 0.745 143 L CB -0.467 41.678 42.059 0.142 0.000 0.894 143 L HN 0.179 nan 8.230 nan 0.000 0.432 144 I N -0.042 120.625 120.570 0.161 0.000 2.099 144 I HA -0.341 3.830 4.170 0.002 0.000 0.239 144 I C 2.311 178.458 176.117 0.050 0.000 1.066 144 I CA 1.481 62.836 61.300 0.090 0.000 1.324 144 I CB -0.514 37.526 38.000 0.066 0.000 1.037 144 I HN 0.312 nan 8.210 nan 0.000 0.401 145 D N 0.952 121.385 120.400 0.055 0.000 2.106 145 D HA -0.164 4.477 4.640 0.002 0.000 0.191 145 D C 2.109 178.373 176.300 -0.059 0.000 0.997 145 D CA 1.850 55.853 54.000 0.005 0.000 0.834 145 D CB -0.637 40.178 40.800 0.025 0.000 0.956 145 D HN 0.457 nan 8.370 nan 0.000 0.448 146 G N 1.101 109.847 108.800 -0.089 0.000 2.480 146 G HA2 -0.211 3.751 3.960 0.002 0.000 0.216 146 G HA3 -0.211 3.751 3.960 0.002 0.000 0.216 146 G C 1.888 176.428 174.900 -0.601 0.000 1.200 146 G CA 0.428 45.185 45.100 -0.570 0.000 0.782 146 G HN 0.231 nan 8.290 nan 0.000 0.554 147 L N 0.215 121.253 121.223 -0.308 0.000 2.012 147 L HA -0.105 4.237 4.340 0.002 0.000 0.210 147 L C 2.942 179.761 176.870 -0.084 0.000 1.073 147 L CA 1.481 56.241 54.840 -0.134 0.000 0.748 147 L CB -0.503 41.588 42.059 0.053 0.000 0.891 147 L HN 0.328 nan 8.230 nan 0.000 0.431 148 E N -0.064 120.109 120.200 -0.045 0.000 2.204 148 E HA -0.262 4.089 4.350 0.002 0.000 0.195 148 E C 2.097 178.716 176.600 0.032 0.000 0.990 148 E CA 0.932 57.329 56.400 -0.005 0.000 0.821 148 E CB -0.019 29.675 29.700 -0.010 0.000 0.750 148 E HN 0.377 nan 8.360 nan 0.000 0.477 149 K N 0.697 121.095 120.400 -0.004 0.000 2.155 149 K HA -0.141 4.180 4.320 0.002 0.000 0.203 149 K C 2.141 178.794 176.600 0.089 0.000 1.052 149 K CA 0.796 57.152 56.287 0.115 0.000 0.948 149 K CB 0.250 32.772 32.500 0.036 0.000 0.728 149 K HN -0.036 nan 8.250 nan 0.000 0.448 150 Q N 0.313 120.070 119.800 -0.071 0.000 2.079 150 Q HA -0.101 4.240 4.340 0.002 0.000 0.200 150 Q C 2.157 178.125 176.000 -0.053 0.000 0.974 150 Q CA 1.529 57.270 55.803 -0.105 0.000 0.840 150 Q CB -0.344 28.305 28.738 -0.149 0.000 0.898 150 Q HN 0.416 nan 8.270 nan 0.000 0.430 151 A N 0.440 123.258 122.820 -0.003 0.000 1.892 151 A HA -0.211 4.110 4.320 0.002 0.000 0.218 151 A C 1.864 179.490 177.584 0.069 0.000 1.188 151 A CA 1.687 53.741 52.037 0.027 0.000 0.631 151 A CB -1.155 17.872 19.000 0.044 0.000 0.822 151 A HN 0.586 nan 8.150 nan 0.000 0.447 152 W N 0.725 121.992 121.300 -0.055 0.000 2.354 152 W HA -0.146 4.515 4.660 0.002 0.000 0.315 152 W C 1.725 178.219 176.519 -0.043 0.000 1.206 152 W CA 1.787 59.105 57.345 -0.046 0.000 1.290 152 W CB -0.775 28.654 29.460 -0.050 0.000 1.152 152 W HN 0.230 nan 8.180 nan 0.000 0.489 153 L N 0.332 121.233 121.223 -0.538 0.000 2.079 153 L HA -0.258 4.083 4.340 0.002 0.000 0.210 153 L C 2.500 179.118 176.870 -0.422 0.000 1.081 153 L CA 1.778 56.159 54.840 -0.765 0.000 0.752 153 L CB -0.791 40.958 42.059 -0.517 0.000 0.896 153 L HN 0.082 nan 8.230 nan 0.000 0.433 154 I N -0.475 119.955 120.570 -0.235 0.000 2.235 154 I HA -0.220 3.951 4.170 0.002 0.000 0.241 154 I C 2.796 178.853 176.117 -0.100 0.000 1.085 154 I CA 0.922 62.137 61.300 -0.143 0.000 1.378 154 I CB -0.366 37.582 38.000 -0.087 0.000 1.076 154 I HN 0.252 nan 8.210 nan 0.000 0.415 155 R N 1.108 121.572 120.500 -0.061 0.000 2.127 155 R HA -0.131 4.210 4.340 0.002 0.000 0.238 155 R C 1.984 178.272 176.300 -0.021 0.000 1.134 155 R CA 1.884 57.975 56.100 -0.014 0.000 0.975 155 R CB -0.721 29.598 30.300 0.031 0.000 0.865 155 R HN 0.117 nan 8.270 nan 0.000 0.447 156 S N 0.918 116.579 115.700 -0.066 0.000 2.440 156 S HA -0.169 4.302 4.470 0.002 0.000 0.238 156 S C 1.526 176.099 174.600 -0.046 0.000 1.010 156 S CA 1.546 59.717 58.200 -0.049 0.000 0.972 156 S CB -0.219 62.898 63.200 -0.138 0.000 0.774 156 S HN 0.520 nan 8.310 nan 0.000 0.501 157 E N 2.468 122.631 120.200 -0.061 0.000 2.153 157 E HA -0.108 4.243 4.350 0.002 0.000 0.194 157 E C 1.039 177.632 176.600 -0.013 0.000 0.988 157 E CA 1.249 57.625 56.400 -0.040 0.000 0.811 157 E CB -0.163 29.513 29.700 -0.041 0.000 0.746 157 E HN 0.327 nan 8.360 nan 0.000 0.466 158 N N 0.489 119.186 118.700 -0.004 0.000 2.230 158 N HA 0.040 4.781 4.740 0.002 0.000 0.202 158 N C -0.266 175.252 175.510 0.013 0.000 1.119 158 N CA -0.057 52.998 53.050 0.008 0.000 0.851 158 N CB 0.217 38.711 38.487 0.012 0.000 0.990 158 N HN -0.038 nan 8.380 nan 0.000 0.497 159 R N 1.937 122.447 120.500 0.016 0.000 2.756 159 R HA -0.021 4.320 4.340 0.002 0.000 0.264 159 R C 1.610 177.922 176.300 0.021 0.000 1.026 159 R CA 0.165 56.279 56.100 0.024 0.000 1.121 159 R CB 0.624 30.946 30.300 0.036 0.000 0.999 159 R HN 0.375 nan 8.270 nan 0.000 0.449 160 K N 0.615 121.028 120.400 0.022 0.000 1.978 160 K HA -0.024 4.297 4.320 0.002 0.000 0.221 160 K C 0.758 177.369 176.600 0.018 0.000 1.036 160 K CA 1.158 57.456 56.287 0.018 0.000 0.996 160 K CB -0.387 32.123 32.500 0.017 0.000 0.755 160 K HN 0.413 nan 8.250 nan 0.000 0.445 161 V N 0.000 119.926 119.914 0.019 0.000 2.409 161 V HA 0.000 4.121 4.120 0.002 0.000 0.244 161 V CA 0.000 62.311 62.300 0.019 0.000 1.235 161 V CB 0.000 31.832 31.823 0.014 0.000 1.184 161 V HN 0.000 nan 8.190 nan 0.000 0.556