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 1ixb_1_A DATA FIRST_RESID 1 DATA SEQUENCE SYTLPSLPYA YDALEPHFDK QTMEIHHTKH HQTYVNNANA ALESLPEFAN DATA SEQUENCE LPVEELITKL DQLPADKKTV LRNNAGGHAN HSLFWKGLKK GTTLQGDLKA DATA SEQUENCE AIERDFGSVD NFKAEFEKAA ASRFGSGWAW LVLKGDKLAV VSTANQDSPL DATA SEQUENCE MGEAISGASG FPIMGLDVWE HAYFLKFQNR RPDYIKEFWN VVNWDEAAAR DATA SEQUENCE FAAKK 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 0.000 174.622 174.600 0.036 0.000 1.055 1 S CA 0.000 58.150 58.200 -0.083 0.000 1.107 1 S CB 0.000 63.174 63.200 -0.043 0.000 0.593 2 Y N 1.524 121.843 120.300 0.032 0.000 2.457 2 Y HA 0.811 5.365 4.550 0.007 0.000 0.333 2 Y C 0.966 176.842 175.900 -0.040 0.000 1.119 2 Y CA -0.470 57.644 58.100 0.023 0.000 1.143 2 Y CB 1.660 40.058 38.460 -0.103 0.000 1.230 2 Y HN 1.048 nan 8.280 nan 0.000 0.469 3 T N -0.751 113.896 114.554 0.155 0.000 2.906 3 T HA 0.531 4.886 4.350 0.007 0.000 0.295 3 T C -1.097 173.599 174.700 -0.007 0.000 1.075 3 T CA -0.980 61.147 62.100 0.045 0.000 1.005 3 T CB 1.587 70.495 68.868 0.067 0.000 1.136 3 T HN 0.424 nan 8.240 nan 0.000 0.498 4 L N 3.969 125.136 121.223 -0.093 0.000 2.500 4 L HA 0.385 4.730 4.340 0.007 0.000 0.272 4 L C -1.990 174.885 176.870 0.009 0.000 1.149 4 L CA -1.273 53.461 54.840 -0.177 0.000 0.897 4 L CB -0.113 41.771 42.059 -0.293 0.000 1.178 4 L HN 0.536 nan 8.230 nan 0.000 0.473 5 P HA 0.104 nan 4.420 nan 0.000 0.275 5 P C -0.663 176.756 177.300 0.197 0.000 1.228 5 P CA -0.462 62.756 63.100 0.196 0.000 0.786 5 P CB 1.121 32.992 31.700 0.285 0.000 0.927 6 S N 1.883 117.636 115.700 0.089 0.000 2.572 6 S HA 0.212 4.687 4.470 0.007 0.000 0.279 6 S C 0.268 174.801 174.600 -0.112 0.000 1.341 6 S CA -0.546 57.652 58.200 -0.004 0.000 1.043 6 S CB -0.347 62.837 63.200 -0.026 0.000 0.887 6 S HN 0.286 nan 8.310 nan 0.000 0.516 7 L N 4.088 125.122 121.223 -0.316 0.000 2.416 7 L HA 0.390 4.734 4.340 0.007 0.000 0.262 7 L C -1.391 175.183 176.870 -0.494 0.000 1.093 7 L CA -2.059 52.462 54.840 -0.531 0.000 0.801 7 L CB 0.549 42.094 42.059 -0.856 0.000 1.191 7 L HN 0.559 nan 8.230 nan 0.000 0.459 8 P HA 0.041 nan 4.420 nan 0.000 0.245 8 P C -1.403 175.700 177.300 -0.328 0.000 1.212 8 P CA 0.626 63.470 63.100 -0.427 0.000 0.774 8 P CB 0.023 31.573 31.700 -0.249 0.000 0.999 9 Y N -4.136 116.105 120.300 -0.099 0.000 2.702 9 Y HA 0.684 5.238 4.550 0.007 0.000 0.336 9 Y C -0.639 175.145 175.900 -0.192 0.000 1.203 9 Y CA -2.844 55.195 58.100 -0.101 0.000 1.072 9 Y CB -0.040 38.388 38.460 -0.052 0.000 1.327 9 Y HN -0.165 nan 8.280 nan 0.000 0.456 10 A N 0.393 123.258 122.820 0.074 0.000 2.366 10 A HA 0.360 4.684 4.320 0.007 0.000 0.249 10 A C -0.092 177.532 177.584 0.067 0.000 1.084 10 A CA -0.263 51.735 52.037 -0.065 0.000 0.794 10 A CB -0.226 18.758 19.000 -0.028 0.000 1.034 10 A HN 0.809 nan 8.150 nan 0.000 0.491 11 Y N 0.340 120.696 120.300 0.094 0.000 2.403 11 Y HA -0.146 4.405 4.550 0.002 0.000 0.291 11 Y C 1.826 177.772 175.900 0.078 0.000 1.143 11 Y CA 1.717 59.872 58.100 0.091 0.000 1.257 11 Y CB -0.304 38.194 38.460 0.063 0.000 0.984 11 Y HN 0.767 nan 8.280 nan 0.000 0.550 12 D N -1.174 119.340 120.400 0.190 0.000 2.328 12 D HA 0.116 4.760 4.640 0.007 0.000 0.221 12 D C 1.691 178.020 176.300 0.048 0.000 1.072 12 D CA 0.660 54.728 54.000 0.114 0.000 0.850 12 D CB -0.415 40.438 40.800 0.089 0.000 0.922 12 D HN 0.173 nan 8.370 nan 0.000 0.516 13 A N 0.312 123.138 122.820 0.009 0.000 2.119 13 A HA 0.113 4.438 4.320 0.007 0.000 0.217 13 A C 1.981 179.495 177.584 -0.117 0.000 1.153 13 A CA 0.384 52.384 52.037 -0.062 0.000 0.692 13 A CB -0.449 18.497 19.000 -0.090 0.000 0.799 13 A HN 0.334 nan 8.150 nan 0.000 0.458 14 L N -0.153 121.006 121.223 -0.107 0.000 2.640 14 L HA 0.133 4.478 4.340 0.007 0.000 0.230 14 L C 0.021 176.912 176.870 0.035 0.000 1.123 14 L CA -0.337 54.464 54.840 -0.065 0.000 0.900 14 L CB -0.105 41.902 42.059 -0.087 0.000 1.146 14 L HN 0.206 nan 8.230 nan 0.000 0.484 15 E N 2.371 122.576 120.200 0.009 0.000 2.392 15 E HA 0.039 4.393 4.350 0.007 0.000 0.264 15 E C -1.661 174.819 176.600 -0.200 0.000 1.024 15 E CA -1.216 55.157 56.400 -0.044 0.000 0.903 15 E CB 0.735 30.426 29.700 -0.015 0.000 0.963 15 E HN 0.007 nan 8.360 nan 0.000 0.432 16 P HA 0.094 nan 4.420 nan 0.000 0.254 16 P C 0.295 177.456 177.300 -0.232 0.000 1.494 16 P CA 0.294 63.228 63.100 -0.277 0.000 0.961 16 P CB 0.307 31.859 31.700 -0.248 0.000 1.493 17 H N -0.604 118.544 119.070 0.128 0.000 2.337 17 H HA 0.194 4.757 4.556 0.012 0.000 0.311 17 H C 0.338 175.988 175.328 0.538 0.000 1.054 17 H CA 0.598 56.778 56.048 0.219 0.000 1.385 17 H CB -0.279 29.487 29.762 0.007 0.000 1.437 17 H HN 0.086 nan 8.280 nan 0.000 0.553 18 F N 3.322 123.463 119.950 0.319 0.000 2.436 18 F HA 0.169 4.698 4.527 0.004 0.000 0.340 18 F C 0.470 176.404 175.800 0.223 0.000 1.113 18 F CA -2.145 56.065 58.000 0.349 0.000 1.022 18 F CB 0.923 40.131 39.000 0.346 0.000 1.128 18 F HN 0.112 nan 8.300 nan 0.000 0.466 19 D N 3.016 123.627 120.400 0.351 0.000 2.389 19 D HA 0.047 4.691 4.640 0.007 0.000 0.247 19 D C 0.708 177.124 176.300 0.192 0.000 1.128 19 D CA -0.309 53.804 54.000 0.188 0.000 0.884 19 D CB 1.474 42.327 40.800 0.088 0.000 1.194 19 D HN 0.729 nan 8.370 nan 0.000 0.441 20 K N 1.577 122.064 120.400 0.145 0.000 2.148 20 K HA -0.264 4.060 4.320 0.007 0.000 0.204 20 K C 1.751 178.406 176.600 0.092 0.000 1.050 20 K CA 0.865 57.242 56.287 0.149 0.000 0.942 20 K CB -0.132 32.450 32.500 0.136 0.000 0.724 20 K HN 0.317 nan 8.250 nan 0.000 0.446 21 Q N 1.607 121.446 119.800 0.066 0.000 2.050 21 Q HA -0.097 4.247 4.340 0.007 0.000 0.202 21 Q C 1.814 177.834 176.000 0.035 0.000 0.980 21 Q CA 2.467 58.287 55.803 0.028 0.000 0.840 21 Q CB -0.565 28.190 28.738 0.030 0.000 0.898 21 Q HN 0.384 nan 8.270 nan 0.000 0.424 22 T N 0.871 115.478 114.554 0.087 0.000 2.746 22 T HA -0.133 4.222 4.350 0.007 0.000 0.267 22 T C 1.662 176.488 174.700 0.209 0.000 1.039 22 T CA 1.550 63.728 62.100 0.130 0.000 1.142 22 T CB -0.162 68.788 68.868 0.136 0.000 0.866 22 T HN 0.244 nan 8.240 nan 0.000 0.444 23 M N 1.092 120.827 119.600 0.226 0.000 2.082 23 M HA -0.131 4.353 4.480 0.007 0.000 0.258 23 M C 2.321 178.575 176.300 -0.077 0.000 1.069 23 M CA 1.625 57.078 55.300 0.256 0.000 1.102 23 M CB -1.113 31.675 32.600 0.314 0.000 1.336 23 M HN 0.403 nan 8.290 nan 0.000 0.404 24 E N 0.222 120.157 120.200 -0.442 0.000 2.047 24 E HA -0.174 4.180 4.350 0.007 0.000 0.191 24 E C 1.949 178.368 176.600 -0.302 0.000 0.987 24 E CA 0.946 56.762 56.400 -0.974 0.000 0.799 24 E CB 0.168 29.364 29.700 -0.840 0.000 0.752 24 E HN 0.222 nan 8.360 nan 0.000 0.449 25 I N 1.204 121.733 120.570 -0.068 0.000 2.179 25 I HA -0.266 3.909 4.170 0.007 0.000 0.242 25 I C 2.360 178.637 176.117 0.268 0.000 1.088 25 I CA 1.689 63.034 61.300 0.074 0.000 1.357 25 I CB -1.596 36.462 38.000 0.096 0.000 1.051 25 I HN 0.348 nan 8.210 nan 0.000 0.409 26 H N -0.750 118.455 119.070 0.225 0.000 2.352 26 H HA -0.232 4.327 4.556 0.006 0.000 0.299 26 H C 2.500 178.146 175.328 0.530 0.000 1.097 26 H CA 1.837 58.115 56.048 0.384 0.000 1.311 26 H CB 0.114 30.193 29.762 0.528 0.000 1.377 26 H HN 0.410 nan 8.280 nan 0.000 0.504 27 H N -0.414 118.845 119.070 0.314 0.000 2.284 27 H HA -0.103 4.458 4.556 0.007 0.000 0.304 27 H C 2.259 177.672 175.328 0.141 0.000 1.069 27 H CA 1.905 58.056 56.048 0.172 0.000 1.327 27 H CB 0.038 29.708 29.762 -0.153 0.000 1.387 27 H HN 0.502 nan 8.280 nan 0.000 0.498 28 T N -1.498 113.052 114.554 -0.007 0.000 3.055 28 T HA 0.036 4.390 4.350 0.007 0.000 0.265 28 T C 1.525 176.158 174.700 -0.112 0.000 1.111 28 T CA 0.370 62.389 62.100 -0.136 0.000 1.118 28 T CB 0.280 69.108 68.868 -0.067 0.000 0.909 28 T HN 0.166 nan 8.240 nan 0.000 0.501 29 K N 0.483 120.842 120.400 -0.069 0.000 2.324 29 K HA 0.252 4.576 4.320 0.007 0.000 0.222 29 K C 2.151 178.583 176.600 -0.279 0.000 1.107 29 K CA 0.754 56.923 56.287 -0.195 0.000 0.873 29 K CB -0.739 31.608 32.500 -0.256 0.000 1.270 29 K HN 0.371 nan 8.250 nan 0.000 0.456 30 H N 0.521 119.497 119.070 -0.157 0.000 2.299 30 H HA -0.036 4.524 4.556 0.006 0.000 0.302 30 H C 2.204 177.347 175.328 -0.309 0.000 1.078 30 H CA 2.123 57.964 56.048 -0.345 0.000 1.323 30 H CB -0.362 29.116 29.762 -0.473 0.000 1.381 30 H HN 0.419 nan 8.280 nan 0.000 0.498 31 H N -0.105 118.945 119.070 -0.034 0.000 2.353 31 H HA -0.197 4.363 4.556 0.007 0.000 0.300 31 H C 2.290 177.615 175.328 -0.005 0.000 1.090 31 H CA 1.091 57.158 56.048 0.032 0.000 1.327 31 H CB 0.335 30.302 29.762 0.342 0.000 1.383 31 H HN 0.248 nan 8.280 nan 0.000 0.508 32 Q N 0.288 120.070 119.800 -0.030 0.000 2.112 32 Q HA -0.134 4.210 4.340 0.007 0.000 0.206 32 Q C 2.212 178.141 176.000 -0.119 0.000 0.987 32 Q CA 2.484 58.205 55.803 -0.137 0.000 0.858 32 Q CB -0.392 28.244 28.738 -0.170 0.000 0.905 32 Q HN 0.386 nan 8.270 nan 0.000 0.420 33 T N -0.186 114.249 114.554 -0.199 0.000 2.746 33 T HA -0.141 4.214 4.350 0.007 0.000 0.267 33 T C 1.139 175.746 174.700 -0.155 0.000 1.039 33 T CA 1.459 63.417 62.100 -0.235 0.000 1.142 33 T CB -0.427 68.220 68.868 -0.369 0.000 0.866 33 T HN 0.342 nan 8.240 nan 0.000 0.444 34 Y N 1.124 121.435 120.300 0.019 0.000 2.181 34 Y HA -0.088 4.467 4.550 0.007 0.000 0.288 34 Y C 2.590 178.535 175.900 0.075 0.000 1.146 34 Y CA -0.139 58.003 58.100 0.070 0.000 1.164 34 Y CB -1.299 37.230 38.460 0.115 0.000 0.982 34 Y HN 0.005 nan 8.280 nan 0.000 0.515 35 V N 0.660 120.665 119.914 0.153 0.000 2.287 35 V HA -0.336 3.789 4.120 0.007 0.000 0.248 35 V C 2.028 178.147 176.094 0.041 0.000 1.053 35 V CA 2.208 64.502 62.300 -0.010 0.000 1.027 35 V CB -0.630 31.083 31.823 -0.182 0.000 0.646 35 V HN 0.437 nan 8.190 nan 0.000 0.447 36 N N 0.616 119.317 118.700 0.003 0.000 2.120 36 N HA -0.120 4.625 4.740 0.007 0.000 0.188 36 N C 1.646 177.167 175.510 0.018 0.000 1.024 36 N CA 1.399 54.443 53.050 -0.010 0.000 0.852 36 N CB -0.587 37.875 38.487 -0.041 0.000 1.003 36 N HN 0.467 nan 8.380 nan 0.000 0.424 37 N N 0.783 119.510 118.700 0.046 0.000 2.270 37 N HA 0.025 4.769 4.740 0.007 0.000 0.181 37 N C 1.569 177.132 175.510 0.088 0.000 1.016 37 N CA 0.841 53.929 53.050 0.062 0.000 0.870 37 N CB -0.273 38.261 38.487 0.078 0.000 0.979 37 N HN 0.214 nan 8.380 nan 0.000 0.431 38 A N 1.510 124.415 122.820 0.142 0.000 1.898 38 A HA -0.103 4.221 4.320 0.007 0.000 0.216 38 A C 2.044 179.644 177.584 0.027 0.000 1.181 38 A CA 1.198 53.330 52.037 0.157 0.000 0.620 38 A CB -0.425 18.796 19.000 0.368 0.000 0.819 38 A HN 0.189 nan 8.150 nan 0.000 0.442 39 N N 0.565 119.263 118.700 -0.003 0.000 2.120 39 N HA -0.123 4.621 4.740 0.007 0.000 0.188 39 N C 1.880 177.359 175.510 -0.052 0.000 1.024 39 N CA 1.569 54.565 53.050 -0.090 0.000 0.852 39 N CB -0.576 37.873 38.487 -0.064 0.000 1.003 39 N HN 0.468 nan 8.380 nan 0.000 0.424 40 A N 0.849 123.659 122.820 -0.017 0.000 1.902 40 A HA 0.005 4.329 4.320 0.007 0.000 0.217 40 A C 2.318 179.898 177.584 -0.008 0.000 1.181 40 A CA 1.948 53.978 52.037 -0.011 0.000 0.623 40 A CB -0.764 18.236 19.000 -0.000 0.000 0.818 40 A HN 0.322 nan 8.150 nan 0.000 0.443 41 A N -0.768 122.052 122.820 0.000 0.000 2.014 41 A HA 0.122 4.446 4.320 0.007 0.000 0.218 41 A C 1.988 179.566 177.584 -0.009 0.000 1.163 41 A CA 1.222 53.261 52.037 0.003 0.000 0.652 41 A CB -0.415 18.596 19.000 0.018 0.000 0.808 41 A HN 0.454 nan 8.150 nan 0.000 0.449 42 L N -0.622 120.580 121.223 -0.034 0.000 2.509 42 L HA -0.006 4.339 4.340 0.007 0.000 0.222 42 L C 2.148 179.003 176.870 -0.024 0.000 1.123 42 L CA 0.148 54.964 54.840 -0.040 0.000 0.856 42 L CB -0.213 41.768 42.059 -0.131 0.000 0.985 42 L HN 0.330 nan 8.230 nan 0.000 0.456 43 E N 0.408 120.593 120.200 -0.025 0.000 2.130 43 E HA -0.227 4.128 4.350 0.007 0.000 0.196 43 E C 2.118 178.719 176.600 0.001 0.000 0.998 43 E CA 1.838 58.228 56.400 -0.017 0.000 0.806 43 E CB -0.052 29.639 29.700 -0.015 0.000 0.738 43 E HN 0.512 nan 8.360 nan 0.000 0.459 44 S N -0.379 115.329 115.700 0.012 0.000 2.631 44 S HA 0.100 4.575 4.470 0.007 0.000 0.217 44 S C 0.990 175.618 174.600 0.048 0.000 0.958 44 S CA -0.118 58.096 58.200 0.024 0.000 0.920 44 S CB -0.040 63.174 63.200 0.023 0.000 0.776 44 S HN 0.070 nan 8.310 nan 0.000 0.517 45 L N 2.056 123.319 121.223 0.067 0.000 2.637 45 L HA 0.375 4.719 4.340 0.007 0.000 0.241 45 L C -1.866 175.064 176.870 0.100 0.000 1.398 45 L CA -1.752 53.171 54.840 0.139 0.000 0.895 45 L CB 1.338 43.536 42.059 0.232 0.000 1.183 45 L HN 0.038 nan 8.230 nan 0.000 0.497 46 P HA -0.210 nan 4.420 nan 0.000 0.219 46 P C 0.995 178.274 177.300 -0.036 0.000 1.146 46 P CA 1.274 64.374 63.100 0.001 0.000 0.808 46 P CB 0.281 31.975 31.700 -0.010 0.000 0.779 47 E N -0.647 119.498 120.200 -0.092 0.000 2.427 47 E HA -0.088 4.266 4.350 0.007 0.000 0.196 47 E C 1.245 177.611 176.600 -0.389 0.000 1.028 47 E CA 0.756 57.000 56.400 -0.261 0.000 0.864 47 E CB -0.867 28.605 29.700 -0.381 0.000 0.813 47 E HN 0.275 nan 8.360 nan 0.000 0.514 48 F N 0.817 120.769 119.950 0.003 0.000 2.653 48 F HA 0.416 4.947 4.527 0.007 0.000 0.288 48 F C 2.452 178.252 175.800 0.000 0.000 1.121 48 F CA 0.338 58.346 58.000 0.012 0.000 1.384 48 F CB -0.119 38.890 39.000 0.015 0.000 1.115 48 F HN 0.066 nan 8.300 nan 0.000 0.599 49 A N 0.281 123.167 122.820 0.110 0.000 2.070 49 A HA -0.151 4.173 4.320 0.007 0.000 0.220 49 A C 1.804 179.397 177.584 0.014 0.000 1.159 49 A CA 1.713 53.749 52.037 -0.002 0.000 0.656 49 A CB -0.576 18.402 19.000 -0.037 0.000 0.800 49 A HN 0.294 nan 8.150 nan 0.000 0.453 50 N N -0.519 118.208 118.700 0.045 0.000 2.446 50 N HA 0.069 4.813 4.740 0.007 0.000 0.179 50 N C -0.055 175.521 175.510 0.110 0.000 1.054 50 N CA 0.165 53.252 53.050 0.061 0.000 0.905 50 N CB -0.322 38.182 38.487 0.028 0.000 0.973 50 N HN 0.282 nan 8.380 nan 0.000 0.448 51 L N 1.990 123.297 121.223 0.140 0.000 2.456 51 L HA 0.169 4.514 4.340 0.007 0.000 0.272 51 L C -1.814 175.193 176.870 0.229 0.000 1.189 51 L CA -1.288 53.651 54.840 0.164 0.000 0.846 51 L CB -0.493 41.680 42.059 0.190 0.000 1.111 51 L HN -0.050 nan 8.230 nan 0.000 0.475 52 P HA -0.052 nan 4.420 nan 0.000 0.266 52 P C 0.901 178.284 177.300 0.139 0.000 1.195 52 P CA -0.008 63.181 63.100 0.150 0.000 0.768 52 P CB 0.607 32.357 31.700 0.084 0.000 0.838 53 V N 3.238 123.168 119.914 0.026 0.000 2.392 53 V HA -0.235 3.889 4.120 0.007 0.000 0.249 53 V C 2.033 178.091 176.094 -0.061 0.000 1.059 53 V CA 2.335 64.580 62.300 -0.092 0.000 1.051 53 V CB -0.918 30.582 31.823 -0.537 0.000 0.658 53 V HN 0.697 nan 8.190 nan 0.000 0.455 54 E N -0.116 120.037 120.200 -0.079 0.000 2.268 54 E HA -0.286 4.068 4.350 0.007 0.000 0.195 54 E C 1.941 178.535 176.600 -0.010 0.000 0.995 54 E CA 1.761 58.121 56.400 -0.067 0.000 0.836 54 E CB -0.291 29.373 29.700 -0.060 0.000 0.763 54 E HN 0.848 nan 8.360 nan 0.000 0.491 55 E N 0.319 120.539 120.200 0.033 0.000 2.102 55 E HA -0.066 4.288 4.350 0.007 0.000 0.190 55 E C 2.200 178.847 176.600 0.078 0.000 0.971 55 E CA 0.221 56.656 56.400 0.058 0.000 0.821 55 E CB 0.001 29.746 29.700 0.075 0.000 0.777 55 E HN 0.191 nan 8.360 nan 0.000 0.460 56 L N 2.001 123.292 121.223 0.114 0.000 2.042 56 L HA -0.159 4.185 4.340 0.007 0.000 0.210 56 L C 2.239 179.148 176.870 0.065 0.000 1.076 56 L CA 1.750 56.673 54.840 0.139 0.000 0.749 56 L CB -0.524 41.663 42.059 0.213 0.000 0.893 56 L HN 0.412 nan 8.230 nan 0.000 0.432 57 I N -3.234 117.351 120.570 0.025 0.000 3.176 57 I HA -0.070 4.105 4.170 0.007 0.000 0.275 57 I C 1.805 177.906 176.117 -0.027 0.000 1.298 57 I CA 1.186 62.475 61.300 -0.019 0.000 1.445 57 I CB -1.128 36.832 38.000 -0.067 0.000 1.075 57 I HN 0.402 nan 8.210 nan 0.000 0.482 58 T N -2.257 112.294 114.554 -0.004 0.000 3.129 58 T HA 0.181 4.536 4.350 0.007 0.000 0.251 58 T C 1.174 175.886 174.700 0.019 0.000 1.117 58 T CA 0.127 62.227 62.100 0.001 0.000 1.034 58 T CB -0.138 68.738 68.868 0.012 0.000 0.968 58 T HN 0.477 nan 8.240 nan 0.000 0.526 59 K N 0.227 120.646 120.400 0.031 0.000 2.592 59 K HA 0.425 4.749 4.320 0.007 0.000 0.203 59 K C 1.019 177.621 176.600 0.003 0.000 1.070 59 K CA -0.154 56.166 56.287 0.055 0.000 1.062 59 K CB 0.426 33.005 32.500 0.132 0.000 0.814 59 K HN 0.233 nan 8.250 nan 0.000 0.502 60 L N 1.571 122.778 121.223 -0.028 0.000 2.191 60 L HA -0.208 4.136 4.340 0.007 0.000 0.212 60 L C 1.815 178.645 176.870 -0.066 0.000 1.103 60 L CA 1.229 56.027 54.840 -0.070 0.000 0.769 60 L CB -0.442 41.589 42.059 -0.047 0.000 0.908 60 L HN 0.331 nan 8.230 nan 0.000 0.438 61 D N -0.499 119.885 120.400 -0.026 0.000 2.309 61 D HA -0.235 4.409 4.640 0.007 0.000 0.212 61 D C 1.755 178.055 176.300 -0.001 0.000 0.968 61 D CA 1.001 54.995 54.000 -0.010 0.000 0.882 61 D CB -0.263 40.541 40.800 0.007 0.000 0.918 61 D HN 0.429 nan 8.370 nan 0.000 0.503 62 Q N -0.251 119.554 119.800 0.009 0.000 2.432 62 Q HA 0.184 4.528 4.340 0.007 0.000 0.205 62 Q C 0.708 176.715 176.000 0.012 0.000 0.945 62 Q CA -0.092 55.761 55.803 0.084 0.000 0.924 62 Q CB 0.487 29.369 28.738 0.239 0.000 1.016 62 Q HN 0.341 nan 8.270 nan 0.000 0.503 63 L N 1.944 123.041 121.223 -0.210 0.000 2.464 63 L HA 0.150 4.495 4.340 0.007 0.000 0.264 63 L C -2.042 174.764 176.870 -0.107 0.000 1.199 63 L CA -2.011 52.630 54.840 -0.333 0.000 0.818 63 L CB -0.125 41.715 42.059 -0.365 0.000 1.102 63 L HN -0.123 nan 8.230 nan 0.000 0.473 64 P HA -0.042 nan 4.420 nan 0.000 0.267 64 P C 0.006 177.290 177.300 -0.027 0.000 1.200 64 P CA 0.059 63.152 63.100 -0.011 0.000 0.772 64 P CB 0.686 32.391 31.700 0.009 0.000 0.855 65 A N 3.371 126.186 122.820 -0.009 0.000 1.917 65 A HA -0.231 4.094 4.320 0.007 0.000 0.219 65 A C 1.552 179.131 177.584 -0.008 0.000 1.182 65 A CA 2.231 54.263 52.037 -0.008 0.000 0.633 65 A CB -1.316 17.685 19.000 0.001 0.000 0.819 65 A HN 0.666 nan 8.150 nan 0.000 0.448 66 D N -1.271 119.126 120.400 -0.004 0.000 2.363 66 D HA -0.041 4.603 4.640 0.007 0.000 0.226 66 D C 1.201 177.497 176.300 -0.005 0.000 1.020 66 D CA 0.655 54.655 54.000 -0.000 0.000 0.892 66 D CB -0.042 40.761 40.800 0.005 0.000 0.900 66 D HN 0.325 nan 8.370 nan 0.000 0.531 67 K N 0.165 120.552 120.400 -0.021 0.000 2.360 67 K HA 0.162 4.487 4.320 0.007 0.000 0.196 67 K C 1.607 178.183 176.600 -0.041 0.000 1.049 67 K CA -0.056 56.211 56.287 -0.033 0.000 1.049 67 K CB 0.676 33.139 32.500 -0.062 0.000 0.881 67 K HN 0.126 nan 8.250 nan 0.000 0.542 68 K N 0.647 121.024 120.400 -0.039 0.000 2.026 68 K HA -0.066 4.258 4.320 0.007 0.000 0.208 68 K C 1.976 178.570 176.600 -0.011 0.000 1.048 68 K CA 1.732 57.995 56.287 -0.039 0.000 0.929 68 K CB -0.075 32.407 32.500 -0.029 0.000 0.713 68 K HN -0.020 nan 8.250 nan 0.000 0.439 69 T N 0.962 115.520 114.554 0.007 0.000 2.701 69 T HA -0.122 4.232 4.350 0.007 0.000 0.263 69 T C 1.906 176.632 174.700 0.044 0.000 1.040 69 T CA 1.218 63.335 62.100 0.028 0.000 1.147 69 T CB -0.289 68.599 68.868 0.034 0.000 0.865 69 T HN 0.032 nan 8.240 nan 0.000 0.426 70 V N 1.041 120.979 119.914 0.041 0.000 2.407 70 V HA -0.079 4.045 4.120 0.007 0.000 0.248 70 V C 2.184 178.319 176.094 0.069 0.000 1.055 70 V CA 1.578 63.914 62.300 0.060 0.000 1.049 70 V CB -0.434 31.418 31.823 0.049 0.000 0.662 70 V HN 0.458 nan 8.190 nan 0.000 0.455 71 L N -0.443 120.805 121.223 0.042 0.000 2.131 71 L HA -0.028 4.316 4.340 0.007 0.000 0.206 71 L C 2.686 179.585 176.870 0.049 0.000 1.087 71 L CA 1.587 56.458 54.840 0.051 0.000 0.767 71 L CB -0.619 41.447 42.059 0.010 0.000 0.917 71 L HN 0.297 nan 8.230 nan 0.000 0.441 72 R N 0.578 121.093 120.500 0.026 0.000 2.112 72 R HA -0.226 4.118 4.340 0.007 0.000 0.242 72 R C 2.040 178.362 176.300 0.036 0.000 1.137 72 R CA 2.229 58.342 56.100 0.021 0.000 0.944 72 R CB -0.173 30.140 30.300 0.021 0.000 0.857 72 R HN 0.369 nan 8.270 nan 0.000 0.435 73 N N 0.291 119.033 118.700 0.070 0.000 2.106 73 N HA -0.104 4.641 4.740 0.007 0.000 0.188 73 N C 1.312 176.855 175.510 0.056 0.000 1.029 73 N CA 1.390 54.498 53.050 0.096 0.000 0.848 73 N CB -0.383 38.198 38.487 0.157 0.000 1.007 73 N HN 0.374 nan 8.380 nan 0.000 0.423 74 N N 0.465 119.237 118.700 0.119 0.000 2.368 74 N HA 0.090 4.834 4.740 0.007 0.000 0.178 74 N C 1.589 177.199 175.510 0.166 0.000 1.021 74 N CA 0.627 53.790 53.050 0.188 0.000 0.875 74 N CB 0.023 38.663 38.487 0.253 0.000 1.020 74 N HN 0.134 nan 8.380 nan 0.000 0.433 75 A N 1.163 124.086 122.820 0.171 0.000 1.930 75 A HA 0.034 4.358 4.320 0.007 0.000 0.217 75 A C 2.314 179.908 177.584 0.017 0.000 1.175 75 A CA 1.804 53.947 52.037 0.177 0.000 0.627 75 A CB -1.119 18.009 19.000 0.214 0.000 0.815 75 A HN 0.330 nan 8.150 nan 0.000 0.443 76 G N -0.310 108.467 108.800 -0.038 0.000 2.446 76 G HA2 -0.039 3.926 3.960 0.007 0.000 0.217 76 G HA3 -0.039 3.926 3.960 0.007 0.000 0.217 76 G C 1.553 176.316 174.900 -0.228 0.000 1.168 76 G CA 1.312 46.331 45.100 -0.135 0.000 0.771 76 G HN 0.701 nan 8.290 nan 0.000 0.551 77 G N -0.099 108.512 108.800 -0.315 0.000 2.418 77 G HA2 -0.281 3.683 3.960 0.007 0.000 0.217 77 G HA3 -0.281 3.683 3.960 0.007 0.000 0.217 77 G C 1.646 176.475 174.900 -0.118 0.000 1.158 77 G CA 1.470 46.224 45.100 -0.577 0.000 0.771 77 G HN 0.555 nan 8.290 nan 0.000 0.545 78 H N 1.340 120.367 119.070 -0.071 0.000 2.326 78 H HA 0.159 4.719 4.556 0.007 0.000 0.301 78 H C 2.653 177.945 175.328 -0.059 0.000 1.081 78 H CA 1.734 57.825 56.048 0.072 0.000 1.334 78 H CB -0.525 29.264 29.762 0.046 0.000 1.385 78 H HN 0.261 nan 8.280 nan 0.000 0.504 79 A N 0.735 123.399 122.820 -0.261 0.000 1.877 79 A HA -0.216 4.108 4.320 0.007 0.000 0.216 79 A C 2.298 179.676 177.584 -0.344 0.000 1.186 79 A CA 1.788 53.618 52.037 -0.346 0.000 0.620 79 A CB -0.477 18.353 19.000 -0.282 0.000 0.822 79 A HN 0.545 nan 8.150 nan 0.000 0.443 80 N N -0.491 117.946 118.700 -0.439 0.000 2.142 80 N HA -0.128 4.616 4.740 0.007 0.000 0.186 80 N C 1.527 176.620 175.510 -0.695 0.000 1.023 80 N CA 1.796 54.397 53.050 -0.747 0.000 0.852 80 N CB -0.709 36.950 38.487 -1.381 0.000 0.998 80 N HN 0.721 nan 8.380 nan 0.000 0.424 81 H N 0.106 118.873 119.070 -0.504 0.000 2.389 81 H HA 0.120 4.680 4.556 0.007 0.000 0.299 81 H C 2.141 177.114 175.328 -0.592 0.000 1.081 81 H CA 1.417 57.087 56.048 -0.630 0.000 1.345 81 H CB -0.118 29.063 29.762 -0.967 0.000 1.393 81 H HN 0.106 nan 8.280 nan 0.000 0.520 82 S N 0.284 115.898 115.700 -0.143 0.000 2.370 82 S HA -0.156 4.319 4.470 0.007 0.000 0.226 82 S C 2.165 176.793 174.600 0.045 0.000 1.033 82 S CA 1.191 59.463 58.200 0.120 0.000 1.011 82 S CB -0.357 62.850 63.200 0.013 0.000 0.852 82 S HN 0.357 nan 8.310 nan 0.000 0.457 83 L N 0.144 121.332 121.223 -0.058 0.000 2.056 83 L HA -0.071 4.274 4.340 0.007 0.000 0.207 83 L C 2.182 179.111 176.870 0.098 0.000 1.078 83 L CA 1.442 56.290 54.840 0.014 0.000 0.749 83 L CB -0.323 41.725 42.059 -0.019 0.000 0.901 83 L HN 0.253 nan 8.230 nan 0.000 0.433 84 F N 0.065 119.910 119.950 -0.175 0.000 2.095 84 F HA -0.237 4.295 4.527 0.008 0.000 0.298 84 F C 1.859 177.676 175.800 0.028 0.000 1.104 84 F CA 1.666 59.598 58.000 -0.115 0.000 1.232 84 F CB -0.742 38.088 39.000 -0.284 0.000 0.987 84 F HN 0.149 nan 8.300 nan 0.000 0.475 85 W N 0.591 122.024 121.300 0.222 0.000 2.358 85 W HA -0.152 4.514 4.660 0.010 0.000 0.303 85 W C 2.406 178.983 176.519 0.097 0.000 1.208 85 W CA 0.914 58.339 57.345 0.133 0.000 1.274 85 W CB -0.570 28.956 29.460 0.111 0.000 1.138 85 W HN -0.148 nan 8.180 nan 0.000 0.515 86 K N -0.150 120.416 120.400 0.277 0.000 2.283 86 K HA -0.053 4.271 4.320 0.007 0.000 0.202 86 K C 2.020 178.706 176.600 0.142 0.000 1.048 86 K CA 1.129 57.521 56.287 0.175 0.000 0.948 86 K CB -0.544 32.038 32.500 0.136 0.000 0.742 86 K HN 0.206 nan 8.250 nan 0.000 0.458 87 G N 0.629 109.499 108.800 0.117 0.000 3.233 87 G HA2 0.166 4.130 3.960 0.007 0.000 0.227 87 G HA3 0.166 4.130 3.960 0.007 0.000 0.227 87 G C -0.002 174.875 174.900 -0.039 0.000 1.175 87 G CA -0.174 44.961 45.100 0.057 0.000 0.781 87 G HN -0.006 nan 8.290 nan 0.000 0.542 88 L N -0.135 121.086 121.223 -0.003 0.000 2.365 88 L HA 0.725 5.069 4.340 0.007 0.000 0.273 88 L C -0.293 176.544 176.870 -0.055 0.000 1.000 88 L CA -0.875 53.895 54.840 -0.117 0.000 0.819 88 L CB 2.590 44.563 42.059 -0.144 0.000 1.284 88 L HN -0.061 nan 8.230 nan 0.000 0.418 89 K N 2.191 122.480 120.400 -0.185 0.000 2.636 89 K HA 0.329 4.653 4.320 0.007 0.000 0.268 89 K C -1.635 174.864 176.600 -0.168 0.000 0.958 89 K CA -0.817 55.394 56.287 -0.127 0.000 0.875 89 K CB 2.018 34.508 32.500 -0.017 0.000 1.382 89 K HN 0.446 nan 8.250 nan 0.000 0.405 90 K N 0.344 120.672 120.400 -0.121 0.000 2.098 90 K HA 0.415 4.739 4.320 0.007 0.000 0.257 90 K C 0.606 177.184 176.600 -0.037 0.000 0.999 90 K CA 0.575 56.814 56.287 -0.081 0.000 0.924 90 K CB 1.092 33.582 32.500 -0.017 0.000 1.028 90 K HN 0.839 nan 8.250 nan 0.000 0.466 91 G N 0.692 109.479 108.800 -0.021 0.000 2.159 91 G HA2 -0.279 3.685 3.960 0.007 0.000 0.256 91 G HA3 -0.279 3.685 3.960 0.007 0.000 0.256 91 G C 0.245 175.159 174.900 0.024 0.000 0.977 91 G CA 0.577 45.681 45.100 0.008 0.000 0.652 91 G HN 0.727 nan 8.290 nan 0.000 0.531 92 T N -1.669 112.907 114.554 0.036 0.000 2.874 92 T HA 0.660 5.014 4.350 0.007 0.000 0.281 92 T C -0.003 174.781 174.700 0.140 0.000 0.994 92 T CA 0.478 62.634 62.100 0.094 0.000 1.015 92 T CB 2.175 71.120 68.868 0.128 0.000 1.028 92 T HN 0.425 nan 8.240 nan 0.000 0.523 93 T N 2.771 117.395 114.554 0.118 0.000 2.841 93 T HA 0.427 4.781 4.350 0.007 0.000 0.285 93 T C -0.510 174.141 174.700 -0.082 0.000 0.991 93 T CA -0.691 61.425 62.100 0.026 0.000 0.966 93 T CB 1.175 70.032 68.868 -0.019 0.000 0.962 93 T HN 0.734 nan 8.240 nan 0.000 0.438 94 L N 5.353 126.331 121.223 -0.408 0.000 2.513 94 L HA 0.369 4.713 4.340 0.007 0.000 0.272 94 L C 0.172 176.810 176.870 -0.387 0.000 1.187 94 L CA 0.847 55.246 54.840 -0.734 0.000 0.895 94 L CB -0.358 40.847 42.059 -1.424 0.000 1.147 94 L HN 0.835 nan 8.230 nan 0.000 0.483 95 Q N 3.812 123.452 119.800 -0.267 0.000 2.685 95 Q HA 0.704 5.049 4.340 0.007 0.000 0.301 95 Q C 0.114 176.047 176.000 -0.112 0.000 0.924 95 Q CA -0.669 55.038 55.803 -0.159 0.000 0.755 95 Q CB 0.633 29.316 28.738 -0.092 0.000 1.470 95 Q HN 1.015 nan 8.270 nan 0.000 0.434 96 G N 1.113 109.871 108.800 -0.069 0.000 2.552 96 G HA2 -0.320 3.645 3.960 0.007 0.000 0.265 96 G HA3 -0.320 3.645 3.960 0.007 0.000 0.265 96 G C 0.038 174.931 174.900 -0.012 0.000 1.234 96 G CA 0.586 45.672 45.100 -0.023 0.000 0.944 96 G HN 0.775 nan 8.290 nan 0.000 0.568 97 D N -0.346 120.088 120.400 0.057 0.000 2.144 97 D HA -0.048 4.597 4.640 0.007 0.000 0.199 97 D C 2.553 178.898 176.300 0.075 0.000 0.984 97 D CA 1.487 55.569 54.000 0.135 0.000 0.834 97 D CB -0.153 40.800 40.800 0.256 0.000 0.955 97 D HN 0.316 nan 8.370 nan 0.000 0.465 98 L N 1.255 122.455 121.223 -0.037 0.000 2.056 98 L HA -0.095 4.249 4.340 0.007 0.000 0.207 98 L C 2.076 178.715 176.870 -0.385 0.000 1.078 98 L CA 1.715 56.305 54.840 -0.416 0.000 0.749 98 L CB -0.440 41.448 42.059 -0.285 0.000 0.901 98 L HN -0.160 nan 8.230 nan 0.000 0.433 99 K N -0.560 119.663 120.400 -0.294 0.000 2.032 99 K HA -0.188 4.137 4.320 0.007 0.000 0.209 99 K C 1.985 178.459 176.600 -0.209 0.000 1.048 99 K CA 1.506 57.608 56.287 -0.309 0.000 0.927 99 K CB -0.277 32.059 32.500 -0.273 0.000 0.712 99 K HN 0.446 nan 8.250 nan 0.000 0.441 100 A N 0.811 123.553 122.820 -0.131 0.000 1.933 100 A HA -0.079 4.246 4.320 0.007 0.000 0.218 100 A C 2.273 179.820 177.584 -0.061 0.000 1.175 100 A CA 1.791 53.785 52.037 -0.071 0.000 0.628 100 A CB -0.683 18.304 19.000 -0.022 0.000 0.814 100 A HN 0.497 nan 8.150 nan 0.000 0.444 101 A N -0.129 122.633 122.820 -0.096 0.000 1.930 101 A HA -0.013 4.312 4.320 0.007 0.000 0.217 101 A C 2.090 179.626 177.584 -0.079 0.000 1.175 101 A CA 1.341 53.330 52.037 -0.079 0.000 0.627 101 A CB -0.534 18.367 19.000 -0.164 0.000 0.815 101 A HN 0.483 nan 8.150 nan 0.000 0.443 102 I N -0.359 120.122 120.570 -0.148 0.000 2.226 102 I HA -0.274 3.900 4.170 0.007 0.000 0.245 102 I C 2.486 178.672 176.117 0.115 0.000 1.100 102 I CA 1.667 62.957 61.300 -0.016 0.000 1.374 102 I CB -0.415 37.383 38.000 -0.336 0.000 1.057 102 I HN 0.431 nan 8.210 nan 0.000 0.413 103 E N 0.323 120.521 120.200 -0.004 0.000 2.077 103 E HA -0.259 4.095 4.350 0.007 0.000 0.193 103 E C 2.278 178.902 176.600 0.039 0.000 0.989 103 E CA 0.908 57.322 56.400 0.023 0.000 0.800 103 E CB -0.152 29.532 29.700 -0.028 0.000 0.746 103 E HN 0.347 nan 8.360 nan 0.000 0.452 104 R N 0.869 121.376 120.500 0.013 0.000 2.073 104 R HA -0.169 4.176 4.340 0.007 0.000 0.234 104 R C 1.115 177.400 176.300 -0.024 0.000 1.134 104 R CA 1.853 57.953 56.100 0.000 0.000 0.952 104 R CB 0.081 30.381 30.300 0.000 0.000 0.850 104 R HN 0.081 nan 8.270 nan 0.000 0.433 105 D N -1.168 119.196 120.400 -0.060 0.000 2.305 105 D HA -0.018 4.626 4.640 0.007 0.000 0.206 105 D C 0.801 176.835 176.300 -0.443 0.000 0.974 105 D CA 0.833 54.675 54.000 -0.263 0.000 0.871 105 D CB 0.254 40.842 40.800 -0.353 0.000 0.947 105 D HN 0.262 nan 8.370 nan 0.000 0.516 106 F N -1.081 118.901 119.950 0.053 0.000 2.728 106 F HA 0.325 4.857 4.527 0.008 0.000 0.314 106 F C 1.929 177.763 175.800 0.056 0.000 1.094 106 F CA 0.174 58.225 58.000 0.086 0.000 1.217 106 F CB 1.081 40.181 39.000 0.167 0.000 1.056 106 F HN 0.015 nan 8.300 nan 0.000 0.577 107 G N 0.639 109.536 108.800 0.162 0.000 2.358 107 G HA2 -0.231 3.734 3.960 0.007 0.000 0.224 107 G HA3 -0.231 3.734 3.960 0.007 0.000 0.224 107 G C 0.290 175.237 174.900 0.078 0.000 1.073 107 G CA 0.193 45.349 45.100 0.094 0.000 0.635 107 G HN 0.787 nan 8.290 nan 0.000 0.509 108 S N -1.824 113.940 115.700 0.107 0.000 2.567 108 S HA 0.617 5.092 4.470 0.007 0.000 0.270 108 S C 0.676 175.306 174.600 0.050 0.000 1.152 108 S CA 0.297 58.524 58.200 0.045 0.000 0.835 108 S CB 1.555 64.763 63.200 0.014 0.000 1.115 108 S HN 1.033 nan 8.310 nan 0.000 0.459 109 V N 1.038 120.935 119.914 -0.029 0.000 2.407 109 V HA -0.145 3.980 4.120 0.007 0.000 0.248 109 V C 2.335 178.394 176.094 -0.058 0.000 1.055 109 V CA 2.595 64.861 62.300 -0.055 0.000 1.049 109 V CB -1.053 30.667 31.823 -0.171 0.000 0.662 109 V HN 1.062 nan 8.190 nan 0.000 0.455 110 D N -0.105 120.241 120.400 -0.089 0.000 2.178 110 D HA -0.150 4.495 4.640 0.007 0.000 0.202 110 D C 1.936 178.183 176.300 -0.089 0.000 0.974 110 D CA 1.502 55.426 54.000 -0.126 0.000 0.841 110 D CB -0.170 40.569 40.800 -0.102 0.000 0.953 110 D HN 0.582 nan 8.370 nan 0.000 0.478 111 N N -0.990 117.704 118.700 -0.009 0.000 2.120 111 N HA -0.153 4.591 4.740 0.007 0.000 0.188 111 N C 1.564 177.075 175.510 0.002 0.000 1.024 111 N CA 0.874 53.946 53.050 0.037 0.000 0.852 111 N CB -0.243 38.320 38.487 0.127 0.000 1.003 111 N HN 0.199 nan 8.380 nan 0.000 0.424 112 F N 2.450 122.305 119.950 -0.159 0.000 2.095 112 F HA -0.137 4.394 4.527 0.007 0.000 0.298 112 F C 1.975 177.648 175.800 -0.212 0.000 1.104 112 F CA 1.441 59.154 58.000 -0.478 0.000 1.232 112 F CB -0.182 38.380 39.000 -0.730 0.000 0.987 112 F HN -0.170 nan 8.300 nan 0.000 0.475 113 K N 0.408 120.365 120.400 -0.738 0.000 2.057 113 K HA -0.127 4.198 4.320 0.007 0.000 0.207 113 K C 2.376 178.841 176.600 -0.226 0.000 1.049 113 K CA 1.264 57.115 56.287 -0.727 0.000 0.931 113 K CB -0.624 31.364 32.500 -0.853 0.000 0.714 113 K HN 0.400 nan 8.250 nan 0.000 0.440 114 A N 1.447 124.170 122.820 -0.163 0.000 1.902 114 A HA -0.247 4.078 4.320 0.007 0.000 0.217 114 A C 2.068 179.643 177.584 -0.016 0.000 1.181 114 A CA 1.756 53.768 52.037 -0.041 0.000 0.623 114 A CB -0.443 18.541 19.000 -0.027 0.000 0.818 114 A HN 0.408 nan 8.150 nan 0.000 0.443 115 E N -1.532 118.639 120.200 -0.049 0.000 2.072 115 E HA -0.172 4.182 4.350 0.007 0.000 0.191 115 E C 1.759 178.362 176.600 0.005 0.000 0.985 115 E CA 1.104 57.510 56.400 0.011 0.000 0.801 115 E CB -0.234 29.521 29.700 0.092 0.000 0.750 115 E HN 0.611 nan 8.360 nan 0.000 0.452 116 F N 1.797 121.617 119.950 -0.217 0.000 2.102 116 F HA -0.136 4.395 4.527 0.007 0.000 0.298 116 F C 1.970 177.744 175.800 -0.044 0.000 1.105 116 F CA 1.786 59.717 58.000 -0.115 0.000 1.239 116 F CB 0.056 38.945 39.000 -0.184 0.000 0.991 116 F HN 0.020 nan 8.300 nan 0.000 0.474 117 E N 0.110 120.436 120.200 0.210 0.000 2.085 117 E HA -0.291 4.064 4.350 0.007 0.000 0.194 117 E C 2.127 178.690 176.600 -0.063 0.000 0.994 117 E CA 1.531 57.983 56.400 0.086 0.000 0.801 117 E CB -0.268 29.536 29.700 0.173 0.000 0.743 117 E HN 0.389 nan 8.360 nan 0.000 0.453 118 K N 0.824 121.199 120.400 -0.042 0.000 2.026 118 K HA -0.148 4.177 4.320 0.007 0.000 0.208 118 K C 2.156 178.695 176.600 -0.101 0.000 1.048 118 K CA 1.235 57.491 56.287 -0.052 0.000 0.929 118 K CB -0.114 32.376 32.500 -0.016 0.000 0.713 118 K HN 0.102 nan 8.250 nan 0.000 0.439 119 A N 0.939 123.669 122.820 -0.150 0.000 1.902 119 A HA -0.089 4.236 4.320 0.007 0.000 0.217 119 A C 2.328 179.748 177.584 -0.274 0.000 1.181 119 A CA 1.855 53.780 52.037 -0.186 0.000 0.623 119 A CB -0.849 18.027 19.000 -0.207 0.000 0.818 119 A HN 0.487 nan 8.150 nan 0.000 0.443 120 A N -0.281 122.287 122.820 -0.419 0.000 1.930 120 A HA 0.200 4.524 4.320 0.007 0.000 0.217 120 A C 2.456 179.868 177.584 -0.287 0.000 1.175 120 A CA 1.978 53.749 52.037 -0.443 0.000 0.627 120 A CB -0.875 17.793 19.000 -0.554 0.000 0.815 120 A HN 1.024 nan 8.150 nan 0.000 0.443 121 A N -0.871 121.824 122.820 -0.210 0.000 1.968 121 A HA 0.049 4.374 4.320 0.007 0.000 0.217 121 A C 2.170 179.699 177.584 -0.092 0.000 1.169 121 A CA 1.727 53.676 52.037 -0.147 0.000 0.638 121 A CB -0.431 18.508 19.000 -0.101 0.000 0.812 121 A HN 0.421 nan 8.150 nan 0.000 0.446 122 S N -0.741 114.912 115.700 -0.079 0.000 2.575 122 S HA 0.109 4.583 4.470 0.007 0.000 0.215 122 S C 0.912 175.513 174.600 0.002 0.000 0.966 122 S CA -0.248 57.939 58.200 -0.021 0.000 0.911 122 S CB -0.109 63.077 63.200 -0.023 0.000 0.780 122 S HN 0.480 nan 8.310 nan 0.000 0.514 123 R N 2.116 122.585 120.500 -0.052 0.000 2.357 123 R HA 0.201 4.546 4.340 0.007 0.000 0.330 123 R C -0.930 175.353 176.300 -0.029 0.000 1.102 123 R CA -0.790 55.282 56.100 -0.046 0.000 0.974 123 R CB -1.349 28.879 30.300 -0.120 0.000 1.002 123 R HN 0.095 nan 8.270 nan 0.000 0.463 124 F N 4.870 124.758 119.950 -0.102 0.000 2.427 124 F HA 0.503 5.035 4.527 0.008 0.000 0.352 124 F C 1.173 176.894 175.800 -0.131 0.000 1.100 124 F CA 1.342 59.281 58.000 -0.102 0.000 1.191 124 F CB 0.791 39.746 39.000 -0.075 0.000 1.128 124 F HN 0.870 nan 8.300 nan 0.000 0.533 125 G N 3.242 111.565 108.800 -0.794 0.000 2.527 125 G HA2 -0.170 3.794 3.960 0.007 0.000 0.227 125 G HA3 -0.170 3.794 3.960 0.007 0.000 0.227 125 G C -0.809 173.775 174.900 -0.528 0.000 1.291 125 G CA -0.442 44.308 45.100 -0.584 0.000 0.904 125 G HN 0.836 nan 8.290 nan 0.000 0.577 126 S N 0.453 115.773 115.700 -0.633 0.000 2.585 126 S HA 0.811 5.286 4.470 0.007 0.000 0.277 126 S C 0.763 174.984 174.600 -0.632 0.000 1.241 126 S CA 0.931 58.525 58.200 -1.010 0.000 1.041 126 S CB 1.171 63.219 63.200 -1.920 0.000 0.987 126 S HN 2.263 nan 8.310 nan 0.000 0.512 127 G N 0.658 109.172 108.800 -0.477 0.000 2.336 127 G HA2 0.417 4.382 3.960 0.007 0.000 0.286 127 G HA3 0.417 4.382 3.960 0.007 0.000 0.286 127 G C -2.609 172.189 174.900 -0.170 0.000 1.269 127 G CA -0.876 44.224 45.100 -0.001 0.000 0.873 127 G HN 0.559 nan 8.290 nan 0.000 0.494 128 W N -0.165 121.036 121.300 -0.164 0.000 3.127 128 W HA 0.765 5.429 4.660 0.007 0.000 0.330 128 W C 0.064 176.202 176.519 -0.636 0.000 1.187 128 W CA -0.126 56.909 57.345 -0.517 0.000 1.198 128 W CB 2.446 31.473 29.460 -0.721 0.000 1.408 128 W HN 0.949 nan 8.180 nan 0.000 0.529 129 A N 1.664 124.100 122.820 -0.640 0.000 2.337 129 A HA 0.930 5.255 4.320 0.007 0.000 0.329 129 A C -1.968 175.275 177.584 -0.568 0.000 1.146 129 A CA -0.552 51.109 52.037 -0.626 0.000 0.800 129 A CB 0.684 19.134 19.000 -0.917 0.000 1.220 129 A HN 0.655 nan 8.150 nan 0.000 0.472 130 W N 0.872 122.240 121.300 0.114 0.000 3.032 130 W HA 0.551 5.216 4.660 0.008 0.000 0.335 130 W C -0.833 175.978 176.519 0.488 0.000 1.154 130 W CA -0.596 56.941 57.345 0.319 0.000 1.204 130 W CB 1.902 31.458 29.460 0.159 0.000 1.416 130 W HN 0.547 nan 8.180 nan 0.000 0.521 131 L N 4.917 126.607 121.223 0.778 0.000 2.265 131 L HA 0.738 5.083 4.340 0.007 0.000 0.289 131 L C -0.371 176.761 176.870 0.437 0.000 1.033 131 L CA -0.774 54.433 54.840 0.612 0.000 0.814 131 L CB 0.294 42.659 42.059 0.509 0.000 1.203 131 L HN 0.313 nan 8.230 nan 0.000 0.423 132 V N 3.194 123.333 119.914 0.375 0.000 2.919 132 V HA 0.641 4.766 4.120 0.007 0.000 0.316 132 V C -0.789 175.476 176.094 0.284 0.000 1.077 132 V CA -1.030 61.425 62.300 0.259 0.000 0.977 132 V CB 1.849 33.770 31.823 0.164 0.000 1.039 132 V HN 0.727 nan 8.190 nan 0.000 0.441 133 L N 3.355 124.759 121.223 0.302 0.000 2.276 133 L HA 0.669 5.013 4.340 0.007 0.000 0.286 133 L C -0.290 176.705 176.870 0.208 0.000 1.024 133 L CA -0.079 54.935 54.840 0.290 0.000 0.826 133 L CB 0.562 42.844 42.059 0.372 0.000 1.211 133 L HN 0.877 nan 8.230 nan 0.000 0.422 134 K N 4.104 124.595 120.400 0.152 0.000 2.507 134 K HA 0.662 4.986 4.320 0.007 0.000 0.252 134 K C 0.444 177.089 176.600 0.075 0.000 0.943 134 K CA -0.482 55.866 56.287 0.103 0.000 0.808 134 K CB 1.719 34.271 32.500 0.088 0.000 1.142 134 K HN 0.707 nan 8.250 nan 0.000 0.426 135 G N 2.934 111.767 108.800 0.055 0.000 2.356 135 G HA2 -0.302 3.663 3.960 0.007 0.000 0.296 135 G HA3 -0.302 3.663 3.960 0.007 0.000 0.296 135 G C -0.156 174.768 174.900 0.040 0.000 1.022 135 G CA 0.620 45.742 45.100 0.038 0.000 0.961 135 G HN 0.917 nan 8.290 nan 0.000 0.510 136 D N -1.803 118.630 120.400 0.054 0.000 3.039 136 D HA -0.171 4.473 4.640 0.007 0.000 0.222 136 D C 0.563 176.910 176.300 0.078 0.000 1.179 136 D CA 2.227 56.263 54.000 0.061 0.000 0.880 136 D CB -0.526 40.291 40.800 0.028 0.000 1.115 136 D HN 0.944 nan 8.370 nan 0.000 0.416 137 K N 0.349 120.795 120.400 0.076 0.000 2.397 137 K HA 0.500 4.825 4.320 0.007 0.000 0.253 137 K C -0.079 176.571 176.600 0.084 0.000 0.932 137 K CA -0.715 55.603 56.287 0.052 0.000 0.795 137 K CB 1.180 33.681 32.500 0.002 0.000 1.159 137 K HN -0.056 nan 8.250 nan 0.000 0.424 138 L N 2.748 124.017 121.223 0.078 0.000 2.417 138 L HA 0.501 4.845 4.340 0.007 0.000 0.268 138 L C 0.040 176.985 176.870 0.124 0.000 1.158 138 L CA -0.195 54.742 54.840 0.162 0.000 0.819 138 L CB 1.276 43.471 42.059 0.227 0.000 1.112 138 L HN 0.799 nan 8.230 nan 0.000 0.458 139 A N 2.419 125.448 122.820 0.348 0.000 2.606 139 A HA 0.722 5.046 4.320 0.007 0.000 0.293 139 A C -1.312 176.615 177.584 0.571 0.000 1.082 139 A CA -0.488 51.788 52.037 0.397 0.000 0.685 139 A CB 1.733 20.865 19.000 0.219 0.000 1.284 139 A HN 0.305 nan 8.150 nan 0.000 0.408 140 V N 1.663 121.923 119.914 0.578 0.000 2.394 140 V HA 0.630 4.755 4.120 0.007 0.000 0.282 140 V C 0.087 176.367 176.094 0.309 0.000 1.031 140 V CA -0.069 62.517 62.300 0.476 0.000 0.881 140 V CB 1.029 33.112 31.823 0.434 0.000 0.982 140 V HN 1.345 nan 8.190 nan 0.000 0.451 141 V N 2.249 122.342 119.914 0.299 0.000 3.160 141 V HA 1.025 5.149 4.120 0.007 0.000 0.310 141 V C -0.416 175.837 176.094 0.264 0.000 1.181 141 V CA -0.565 61.878 62.300 0.239 0.000 1.047 141 V CB 2.235 34.189 31.823 0.218 0.000 1.068 141 V HN 0.912 nan 8.190 nan 0.000 0.441 142 S N 0.491 116.325 115.700 0.222 0.000 2.595 142 S HA 0.943 5.418 4.470 0.007 0.000 0.281 142 S C -0.432 174.334 174.600 0.277 0.000 1.117 142 S CA 0.022 58.351 58.200 0.216 0.000 0.873 142 S CB 1.977 65.192 63.200 0.024 0.000 1.108 142 S HN 2.120 nan 8.310 nan 0.000 0.477 143 T N -1.016 113.747 114.554 0.349 0.000 2.906 143 T HA 0.848 5.202 4.350 0.007 0.000 0.295 143 T C -0.093 174.753 174.700 0.244 0.000 1.075 143 T CA -0.697 61.585 62.100 0.305 0.000 1.005 143 T CB 1.232 70.342 68.868 0.404 0.000 1.136 143 T HN 1.354 nan 8.240 nan 0.000 0.498 144 A N 2.344 125.269 122.820 0.176 0.000 2.316 144 A HA 0.714 5.039 4.320 0.007 0.000 0.284 144 A C 0.868 178.586 177.584 0.223 0.000 1.115 144 A CA -0.446 51.668 52.037 0.128 0.000 0.812 144 A CB -0.537 18.507 19.000 0.074 0.000 1.064 144 A HN 1.068 nan 8.150 nan 0.000 0.489 145 N N -0.096 118.717 118.700 0.188 0.000 1.222 145 N HA -0.184 4.560 4.740 0.007 0.000 0.134 145 N C 0.081 176.067 175.510 0.793 0.000 0.787 145 N CA 1.570 54.866 53.050 0.409 0.000 0.929 145 N CB -0.672 37.978 38.487 0.271 0.000 1.170 145 N HN 0.755 nan 8.380 nan 0.000 0.541 146 Q N 1.950 122.066 119.800 0.526 0.000 2.189 146 Q HA 0.238 4.582 4.340 0.007 0.000 0.221 146 Q C -0.837 175.220 176.000 0.094 0.000 0.848 146 Q CA 0.087 56.052 55.803 0.269 0.000 1.007 146 Q CB -0.153 28.578 28.738 -0.011 0.000 1.116 146 Q HN 0.395 nan 8.270 nan 0.000 0.481 147 D N 0.928 121.425 120.400 0.160 0.000 2.382 147 D HA 0.120 4.764 4.640 0.007 0.000 0.240 147 D C -0.054 176.249 176.300 0.005 0.000 1.146 147 D CA 0.358 54.397 54.000 0.064 0.000 0.897 147 D CB 1.096 41.951 40.800 0.090 0.000 1.197 147 D HN -0.084 nan 8.370 nan 0.000 0.432 148 S N 0.260 115.870 115.700 -0.149 0.000 2.548 148 S HA 0.435 4.910 4.470 0.007 0.000 0.286 148 S C -2.115 172.227 174.600 -0.429 0.000 1.098 148 S CA -1.628 56.324 58.200 -0.413 0.000 0.930 148 S CB 1.928 64.840 63.200 -0.479 0.000 1.070 148 S HN 0.090 nan 8.310 nan 0.000 0.480 149 P HA -0.061 nan 4.420 nan 0.000 0.221 149 P C 1.473 178.599 177.300 -0.291 0.000 1.145 149 P CA 0.859 63.708 63.100 -0.417 0.000 0.795 149 P CB -0.031 31.371 31.700 -0.497 0.000 0.775 150 L N -1.451 119.566 121.223 -0.342 0.000 2.265 150 L HA -0.078 4.267 4.340 0.007 0.000 0.215 150 L C 2.677 179.470 176.870 -0.128 0.000 1.117 150 L CA 1.208 55.930 54.840 -0.197 0.000 0.782 150 L CB -0.806 41.129 42.059 -0.208 0.000 0.914 150 L HN -0.053 nan 8.230 nan 0.000 0.441 151 M N -0.736 118.780 119.600 -0.140 0.000 2.476 151 M HA 0.091 4.576 4.480 0.007 0.000 0.262 151 M C 1.071 177.337 176.300 -0.056 0.000 1.079 151 M CA 0.728 55.978 55.300 -0.084 0.000 1.104 151 M CB -0.294 32.260 32.600 -0.077 0.000 1.409 151 M HN 0.349 nan 8.290 nan 0.000 0.467 152 G N 0.309 109.071 108.800 -0.063 0.000 2.707 152 G HA2 -0.162 3.803 3.960 0.007 0.000 0.686 152 G HA3 -0.162 3.803 3.960 0.007 0.000 0.686 152 G C 0.051 174.936 174.900 -0.025 0.000 1.315 152 G CA -0.549 44.530 45.100 -0.036 0.000 0.832 152 G HN 0.266 nan 8.290 nan 0.000 0.573 153 E N -0.057 120.137 120.200 -0.010 0.000 2.072 153 E HA -0.098 4.257 4.350 0.007 0.000 0.191 153 E C 2.995 179.597 176.600 0.004 0.000 0.985 153 E CA 1.816 58.216 56.400 0.000 0.000 0.801 153 E CB -0.489 29.215 29.700 0.008 0.000 0.750 153 E HN 0.979 nan 8.360 nan 0.000 0.452 154 A N 1.204 124.025 122.820 0.003 0.000 1.908 154 A HA -0.164 4.161 4.320 0.007 0.000 0.218 154 A C 2.294 179.881 177.584 0.006 0.000 1.181 154 A CA 1.263 53.303 52.037 0.005 0.000 0.627 154 A CB -0.561 18.442 19.000 0.005 0.000 0.818 154 A HN 0.160 nan 8.150 nan 0.000 0.445 155 I N -0.336 120.234 120.570 0.000 0.000 2.339 155 I HA -0.133 4.042 4.170 0.007 0.000 0.245 155 I C 2.618 178.740 176.117 0.008 0.000 1.096 155 I CA 1.573 62.874 61.300 0.002 0.000 1.408 155 I CB -0.093 37.903 38.000 -0.007 0.000 1.092 155 I HN 0.489 nan 8.210 nan 0.000 0.423 156 S N -0.288 115.413 115.700 0.001 0.000 2.511 156 S HA 0.239 4.713 4.470 0.007 0.000 0.214 156 S C 1.648 176.265 174.600 0.027 0.000 0.997 156 S CA 0.422 58.629 58.200 0.011 0.000 0.908 156 S CB 0.772 63.961 63.200 -0.019 0.000 0.803 156 S HN 0.567 nan 8.310 nan 0.000 0.504 157 G N 0.688 109.501 108.800 0.021 0.000 2.162 157 G HA2 0.020 3.984 3.960 0.007 0.000 0.260 157 G HA3 0.020 3.984 3.960 0.007 0.000 0.260 157 G C 0.188 175.108 174.900 0.034 0.000 0.976 157 G CA 0.077 45.195 45.100 0.030 0.000 0.655 157 G HN 1.512 nan 8.290 nan 0.000 0.533 158 A N -1.326 121.504 122.820 0.017 0.000 2.593 158 A HA 1.080 5.404 4.320 0.007 0.000 0.290 158 A C -0.040 177.529 177.584 -0.025 0.000 1.126 158 A CA 0.620 52.664 52.037 0.012 0.000 0.695 158 A CB 1.438 20.453 19.000 0.024 0.000 1.290 158 A HN 2.061 nan 8.150 nan 0.000 0.414 159 S N -1.198 114.489 115.700 -0.023 0.000 2.643 159 S HA 0.942 5.416 4.470 0.007 0.000 0.270 159 S C -0.107 174.482 174.600 -0.019 0.000 1.166 159 S CA 0.135 58.313 58.200 -0.036 0.000 0.815 159 S CB 0.830 64.026 63.200 -0.007 0.000 1.139 159 S HN 2.903 nan 8.310 nan 0.000 0.472 160 G N -0.087 108.710 108.800 -0.006 0.000 2.515 160 G HA2 0.269 4.234 3.960 0.007 0.000 0.686 160 G HA3 0.269 4.234 3.960 0.007 0.000 0.686 160 G C -1.121 173.802 174.900 0.038 0.000 1.274 160 G CA -0.620 44.510 45.100 0.050 0.000 0.874 160 G HN 1.617 nan 8.290 nan 0.000 0.631 161 F N 3.610 123.551 119.950 -0.015 0.000 2.445 161 F HA 0.605 5.137 4.527 0.008 0.000 0.359 161 F C -1.532 174.274 175.800 0.010 0.000 1.101 161 F CA -2.216 55.772 58.000 -0.021 0.000 1.177 161 F CB 1.438 40.449 39.000 0.018 0.000 1.110 161 F HN 0.311 nan 8.300 nan 0.000 0.522 162 P HA 0.060 nan 4.420 nan 0.000 0.280 162 P C 0.695 177.743 177.300 -0.419 0.000 1.300 162 P CA -0.057 62.788 63.100 -0.425 0.000 0.785 162 P CB 0.982 32.381 31.700 -0.502 0.000 0.874 163 I N 3.145 123.724 120.570 0.016 0.000 2.233 163 I HA -0.091 4.084 4.170 0.007 0.000 0.243 163 I C 1.352 177.574 176.117 0.174 0.000 1.093 163 I CA 1.985 63.394 61.300 0.180 0.000 1.380 163 I CB -0.806 37.370 38.000 0.294 0.000 1.067 163 I HN 0.396 nan 8.210 nan 0.000 0.413 164 M N -1.424 118.324 119.600 0.247 0.000 2.813 164 M HA 0.748 5.232 4.480 0.007 0.000 0.270 164 M C -0.644 175.914 176.300 0.431 0.000 1.267 164 M CA -0.599 54.860 55.300 0.266 0.000 0.822 164 M CB 1.771 34.450 32.600 0.131 0.000 1.671 164 M HN -0.088 nan 8.290 nan 0.000 0.468 165 G N 0.087 109.114 108.800 0.377 0.000 2.623 165 G HA2 0.661 4.625 3.960 0.007 0.000 0.290 165 G HA3 0.661 4.625 3.960 0.007 0.000 0.290 165 G C -2.801 172.139 174.900 0.067 0.000 1.437 165 G CA -0.808 44.405 45.100 0.189 0.000 0.798 165 G HN 1.075 nan 8.290 nan 0.000 0.488 166 L N 0.771 121.819 121.223 -0.291 0.000 2.381 166 L HA 0.642 4.986 4.340 0.007 0.000 0.274 166 L C -0.929 175.388 176.870 -0.922 0.000 0.988 166 L CA -0.819 53.620 54.840 -0.668 0.000 0.824 166 L CB 1.905 43.352 42.059 -1.020 0.000 1.263 166 L HN 0.496 nan 8.230 nan 0.000 0.410 167 D N 3.169 122.654 120.400 -1.525 0.000 2.371 167 D HA 0.198 4.842 4.640 0.007 0.000 0.256 167 D C 0.584 176.315 176.300 -0.948 0.000 1.193 167 D CA 0.192 52.935 54.000 -2.095 0.000 0.881 167 D CB 1.222 40.634 40.800 -2.314 0.000 1.143 167 D HN 0.408 nan 8.370 nan 0.000 0.473 168 V N 1.510 120.958 119.914 -0.776 0.000 3.085 168 V HA 0.385 4.509 4.120 0.007 0.000 0.345 168 V C 0.092 176.044 176.094 -0.237 0.000 1.397 168 V CA -0.993 61.102 62.300 -0.342 0.000 1.165 168 V CB -1.086 30.540 31.823 -0.328 0.000 1.153 168 V HN 0.266 nan 8.190 nan 0.000 0.495 169 W N 1.639 122.530 121.300 -0.683 0.000 2.170 169 W HA 0.311 4.975 4.660 0.007 0.000 0.342 169 W C 1.605 177.654 176.519 -0.783 0.000 1.294 169 W CA 0.143 57.073 57.345 -0.692 0.000 1.246 169 W CB 0.294 29.168 29.460 -0.977 0.000 1.156 169 W HN 0.282 nan 8.180 nan 0.000 0.572 170 E N 0.629 120.497 120.200 -0.554 0.000 2.160 170 E HA -0.284 4.071 4.350 0.007 0.000 0.195 170 E C 1.967 178.122 176.600 -0.741 0.000 0.991 170 E CA 1.651 57.528 56.400 -0.873 0.000 0.810 170 E CB -0.299 29.091 29.700 -0.517 0.000 0.742 170 E HN 0.652 nan 8.360 nan 0.000 0.466 171 H N -0.481 118.345 119.070 -0.407 0.000 2.489 171 H HA 0.089 4.649 4.556 0.007 0.000 0.293 171 H C 1.810 176.781 175.328 -0.595 0.000 1.066 171 H CA 0.870 56.624 56.048 -0.491 0.000 1.305 171 H CB -0.061 29.270 29.762 -0.718 0.000 1.386 171 H HN 0.115 nan 8.280 nan 0.000 0.551 172 A N 1.017 123.458 122.820 -0.632 0.000 2.119 172 A HA -0.068 4.256 4.320 0.007 0.000 0.216 172 A C 1.396 178.694 177.584 -0.476 0.000 1.152 172 A CA 0.904 52.637 52.037 -0.508 0.000 0.708 172 A CB -0.599 18.132 19.000 -0.449 0.000 0.805 172 A HN 0.761 nan 8.150 nan 0.000 0.460 173 Y N -6.662 113.295 120.300 -0.572 0.000 2.729 173 Y HA 0.430 4.984 4.550 0.006 0.000 0.266 173 Y C 1.106 176.963 175.900 -0.073 0.000 1.064 173 Y CA -0.760 57.056 58.100 -0.474 0.000 1.251 173 Y CB -0.486 37.279 38.460 -1.159 0.000 1.379 173 Y HN 0.009 nan 8.280 nan 0.000 0.569 174 F N 1.700 121.422 119.950 -0.379 0.000 2.113 174 F HA -0.076 4.455 4.527 0.006 0.000 0.297 174 F C 1.784 177.531 175.800 -0.088 0.000 1.103 174 F CA 1.878 59.731 58.000 -0.244 0.000 1.248 174 F CB -0.105 38.724 39.000 -0.285 0.000 0.999 174 F HN 0.092 nan 8.300 nan 0.000 0.475 175 L N 0.273 121.564 121.223 0.112 0.000 2.012 175 L HA -0.259 4.086 4.340 0.007 0.000 0.210 175 L C 2.502 179.295 176.870 -0.128 0.000 1.073 175 L CA 2.097 56.963 54.840 0.044 0.000 0.748 175 L CB -0.644 41.456 42.059 0.069 0.000 0.891 175 L HN 0.174 nan 8.230 nan 0.000 0.431 176 K N -0.596 119.703 120.400 -0.167 0.000 2.166 176 K HA -0.033 4.291 4.320 0.007 0.000 0.201 176 K C 1.578 177.859 176.600 -0.532 0.000 1.052 176 K CA 0.898 56.934 56.287 -0.418 0.000 0.969 176 K CB 0.189 32.302 32.500 -0.646 0.000 0.761 176 K HN 0.126 nan 8.250 nan 0.000 0.459 177 F N 1.044 120.952 119.950 -0.071 0.000 2.706 177 F HA 0.253 4.787 4.527 0.011 0.000 0.308 177 F C 0.697 176.429 175.800 -0.113 0.000 1.095 177 F CA -0.492 57.488 58.000 -0.034 0.000 1.244 177 F CB 0.392 39.432 39.000 0.066 0.000 1.063 177 F HN 0.011 nan 8.300 nan 0.000 0.582 178 Q N -0.011 119.666 119.800 -0.206 0.000 1.675 178 Q HA -0.404 3.941 4.340 0.007 0.000 0.365 178 Q C 0.534 176.477 176.000 -0.095 0.000 0.856 178 Q CA 1.632 57.138 55.803 -0.495 0.000 0.832 178 Q CB -1.306 27.183 28.738 -0.414 0.000 3.604 178 Q HN 0.281 nan 8.270 nan 0.000 0.678 179 N N 0.783 119.474 118.700 -0.015 0.000 2.398 179 N HA 0.043 4.787 4.740 0.007 0.000 0.188 179 N C -0.356 175.229 175.510 0.125 0.000 1.122 179 N CA 0.364 53.478 53.050 0.107 0.000 0.866 179 N CB 0.260 38.778 38.487 0.051 0.000 0.970 179 N HN 0.176 nan 8.380 nan 0.000 0.462 180 R N 0.825 121.395 120.500 0.116 0.000 4.138 180 R HA 0.157 4.502 4.340 0.007 0.000 0.206 180 R C 1.252 177.504 176.300 -0.079 0.000 1.667 180 R CA -0.195 55.937 56.100 0.054 0.000 1.481 180 R CB 0.193 30.559 30.300 0.110 0.000 1.388 180 R HN 0.172 nan 8.270 nan 0.000 0.776 181 R N 1.601 121.959 120.500 -0.238 0.000 2.103 181 R HA -0.123 4.221 4.340 0.007 0.000 0.242 181 R C -0.863 175.215 176.300 -0.370 0.000 1.142 181 R CA 1.549 57.275 56.100 -0.623 0.000 0.960 181 R CB -0.563 29.371 30.300 -0.610 0.000 0.858 181 R HN 0.245 nan 8.270 nan 0.000 0.439 182 P HA -0.129 nan 4.420 nan 0.000 0.216 182 P C 0.352 177.577 177.300 -0.125 0.000 1.150 182 P CA 1.349 64.366 63.100 -0.139 0.000 0.837 182 P CB -0.051 31.610 31.700 -0.065 0.000 0.786 183 D N -2.001 118.345 120.400 -0.089 0.000 2.144 183 D HA -0.175 4.469 4.640 0.007 0.000 0.200 183 D C 1.844 178.006 176.300 -0.230 0.000 0.978 183 D CA 1.057 55.051 54.000 -0.010 0.000 0.833 183 D CB -0.866 40.054 40.800 0.200 0.000 0.961 183 D HN 0.212 nan 8.370 nan 0.000 0.470 184 Y N 1.588 121.370 120.300 -0.863 0.000 2.181 184 Y HA -0.138 4.415 4.550 0.006 0.000 0.288 184 Y C 2.128 177.725 175.900 -0.505 0.000 1.146 184 Y CA 1.103 58.440 58.100 -1.272 0.000 1.164 184 Y CB -0.495 37.119 38.460 -1.411 0.000 0.982 184 Y HN -0.118 nan 8.280 nan 0.000 0.515 185 I N 0.473 120.715 120.570 -0.546 0.000 2.208 185 I HA -0.356 3.819 4.170 0.007 0.000 0.245 185 I C 2.282 178.191 176.117 -0.346 0.000 1.097 185 I CA 1.800 62.801 61.300 -0.498 0.000 1.363 185 I CB -0.399 37.398 38.000 -0.338 0.000 1.051 185 I HN 0.184 nan 8.210 nan 0.000 0.413 186 K N 0.394 120.706 120.400 -0.147 0.000 2.063 186 K HA -0.180 4.144 4.320 0.007 0.000 0.208 186 K C 2.030 178.644 176.600 0.023 0.000 1.048 186 K CA 1.187 57.496 56.287 0.036 0.000 0.928 186 K CB -0.173 32.387 32.500 0.100 0.000 0.713 186 K HN 0.242 nan 8.250 nan 0.000 0.442 187 E N 0.441 120.651 120.200 0.017 0.000 2.204 187 E HA -0.163 4.192 4.350 0.007 0.000 0.194 187 E C 1.768 178.323 176.600 -0.076 0.000 0.989 187 E CA 0.686 57.148 56.400 0.103 0.000 0.824 187 E CB -0.195 29.747 29.700 0.403 0.000 0.756 187 E HN 0.256 nan 8.360 nan 0.000 0.477 188 F N 0.251 119.990 119.950 -0.353 0.000 2.154 188 F HA -0.214 4.317 4.527 0.006 0.000 0.301 188 F C 1.712 177.188 175.800 -0.539 0.000 1.087 188 F CA 1.375 59.051 58.000 -0.540 0.000 1.274 188 F CB -0.578 38.029 39.000 -0.655 0.000 1.009 188 F HN 0.024 nan 8.300 nan 0.000 0.485 189 W N 0.484 121.613 121.300 -0.285 0.000 2.421 189 W HA -0.179 4.485 4.660 0.007 0.000 0.270 189 W C 2.002 178.272 176.519 -0.415 0.000 1.233 189 W CA 0.568 57.690 57.345 -0.371 0.000 1.226 189 W CB -0.539 28.838 29.460 -0.139 0.000 1.121 189 W HN -0.047 nan 8.180 nan 0.000 0.579 190 N N 0.065 118.594 118.700 -0.285 0.000 2.457 190 N HA -0.082 4.662 4.740 0.007 0.000 0.180 190 N C 1.460 176.627 175.510 -0.572 0.000 1.050 190 N CA 1.649 54.398 53.050 -0.502 0.000 0.906 190 N CB -0.084 37.800 38.487 -1.005 0.000 0.968 190 N HN 0.255 nan 8.380 nan 0.000 0.445 191 V N -3.315 116.212 119.914 -0.646 0.000 3.432 191 V HA 0.300 4.425 4.120 0.007 0.000 0.298 191 V C 0.697 176.371 176.094 -0.700 0.000 1.464 191 V CA -0.440 61.485 62.300 -0.625 0.000 1.046 191 V CB 0.018 31.394 31.823 -0.745 0.000 0.887 191 V HN -0.148 nan 8.190 nan 0.000 0.441 192 V N 3.433 122.736 119.914 -1.019 0.000 2.540 192 V HA 0.274 4.398 4.120 0.007 0.000 0.297 192 V C 0.471 176.045 176.094 -0.866 0.000 1.024 192 V CA 0.351 61.938 62.300 -1.190 0.000 1.105 192 V CB 0.763 31.486 31.823 -1.834 0.000 0.938 192 V HN 0.685 nan 8.190 nan 0.000 0.482 193 N N 6.579 124.945 118.700 -0.555 0.000 2.555 193 N HA 0.134 4.878 4.740 0.007 0.000 0.244 193 N C 0.454 175.826 175.510 -0.229 0.000 1.114 193 N CA 0.006 52.883 53.050 -0.289 0.000 0.963 193 N CB 0.024 38.444 38.487 -0.111 0.000 1.276 193 N HN 0.817 nan 8.380 nan 0.000 0.510 194 W N 1.506 122.769 121.300 -0.062 0.000 2.465 194 W HA -0.058 4.607 4.660 0.008 0.000 0.268 194 W C 1.334 177.849 176.519 -0.007 0.000 1.242 194 W CA -0.190 57.129 57.345 -0.044 0.000 1.248 194 W CB 0.381 29.803 29.460 -0.065 0.000 1.118 194 W HN 0.421 nan 8.180 nan 0.000 0.587 195 D N 0.145 120.659 120.400 0.191 0.000 2.117 195 D HA -0.193 4.451 4.640 0.007 0.000 0.198 195 D C 1.808 178.189 176.300 0.134 0.000 0.982 195 D CA 1.505 55.590 54.000 0.142 0.000 0.828 195 D CB -0.480 40.379 40.800 0.099 0.000 0.967 195 D HN 0.158 nan 8.370 nan 0.000 0.464 196 E N 0.874 121.139 120.200 0.110 0.000 2.072 196 E HA -0.034 4.320 4.350 0.007 0.000 0.191 196 E C 1.917 178.611 176.600 0.157 0.000 0.985 196 E CA 1.194 57.663 56.400 0.116 0.000 0.801 196 E CB -0.280 29.475 29.700 0.091 0.000 0.750 196 E HN 0.139 nan 8.360 nan 0.000 0.452 197 A N 0.896 123.814 122.820 0.162 0.000 1.908 197 A HA -0.135 4.190 4.320 0.007 0.000 0.218 197 A C 2.451 180.203 177.584 0.279 0.000 1.181 197 A CA 2.262 54.435 52.037 0.228 0.000 0.627 197 A CB -1.119 18.042 19.000 0.267 0.000 0.818 197 A HN 0.385 nan 8.150 nan 0.000 0.445 198 A N -0.306 122.668 122.820 0.257 0.000 1.902 198 A HA 0.161 4.486 4.320 0.007 0.000 0.217 198 A C 2.500 180.230 177.584 0.243 0.000 1.181 198 A CA 2.124 54.310 52.037 0.248 0.000 0.623 198 A CB -0.975 18.134 19.000 0.181 0.000 0.818 198 A HN 1.074 nan 8.150 nan 0.000 0.443 199 A N -0.232 122.703 122.820 0.190 0.000 1.898 199 A HA -0.138 4.186 4.320 0.007 0.000 0.216 199 A C 2.243 179.932 177.584 0.174 0.000 1.181 199 A CA 1.472 53.600 52.037 0.151 0.000 0.620 199 A CB -0.438 18.636 19.000 0.123 0.000 0.819 199 A HN 0.546 nan 8.150 nan 0.000 0.442 200 R N -2.029 118.617 120.500 0.243 0.000 2.081 200 R HA -0.094 4.250 4.340 0.007 0.000 0.235 200 R C 1.982 178.475 176.300 0.322 0.000 1.131 200 R CA 1.519 57.816 56.100 0.328 0.000 0.960 200 R CB -0.480 30.084 30.300 0.441 0.000 0.856 200 R HN 0.560 nan 8.270 nan 0.000 0.436 201 F N 1.482 121.543 119.950 0.184 0.000 2.134 201 F HA -0.142 4.389 4.527 0.007 0.000 0.299 201 F C 2.254 178.085 175.800 0.052 0.000 1.097 201 F CA 1.259 59.335 58.000 0.126 0.000 1.264 201 F CB -0.427 38.646 39.000 0.121 0.000 1.001 201 F HN -0.015 nan 8.300 nan 0.000 0.479 202 A N 0.221 123.058 122.820 0.029 0.000 1.933 202 A HA -0.065 4.259 4.320 0.007 0.000 0.218 202 A C 2.390 179.888 177.584 -0.142 0.000 1.175 202 A CA 1.764 53.746 52.037 -0.092 0.000 0.628 202 A CB -1.519 17.490 19.000 0.015 0.000 0.814 202 A HN 0.467 nan 8.150 nan 0.000 0.444 203 A N -1.322 121.442 122.820 -0.093 0.000 2.015 203 A HA -0.043 4.281 4.320 0.007 0.000 0.219 203 A C 1.990 179.438 177.584 -0.227 0.000 1.163 203 A CA 1.607 53.568 52.037 -0.127 0.000 0.646 203 A CB -0.099 18.850 19.000 -0.086 0.000 0.806 203 A HN 0.321 nan 8.150 nan 0.000 0.448 204 K N -0.134 120.084 120.400 -0.302 0.000 2.391 204 K HA 0.085 4.409 4.320 0.007 0.000 0.197 204 K C 0.666 177.067 176.600 -0.332 0.000 1.087 204 K CA 0.335 56.397 56.287 -0.375 0.000 1.012 204 K CB 0.252 32.395 32.500 -0.595 0.000 0.925 204 K HN 0.785 nan 8.250 nan 0.000 0.547 205 K N 0.000 120.115 120.400 -0.475 0.000 2.780 205 K HA 0.000 4.324 4.320 0.007 0.000 0.191 205 K CA 0.000 55.968 56.287 -0.532 0.000 0.838 205 K CB 0.000 31.859 32.500 -1.068 0.000 1.064 205 K HN 0.000 nan 8.250 nan 0.000 0.543