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 1i08_1_B DATA FIRST_RESID 1 DATA SEQUENCE SYTLPSLPYA YDALEPHFDK QTMEIHHTKA HQTYVNNANA ALESLPEFAN DATA SEQUENCE LPVEELITKL DQLPADKKTV LRNNAGGHAN HSLFWKGLKK GTTLQGDLKA DATA SEQUENCE AIERDFGSVD NFKAEFEKAA ASRFGSGWAW LVLKGDKLAV VSTANQDSPL DATA SEQUENCE MGEAISGASG FPIMGLDVWE HAYYLKFQNR 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 0.000 174.509 174.600 -0.152 0.000 1.055 1 S CA 0.000 58.069 58.200 -0.218 0.000 1.107 1 S CB 0.000 63.139 63.200 -0.102 0.000 0.593 2 Y N 1.134 121.435 120.300 0.002 0.000 2.299 2 Y HA 0.636 5.186 4.550 0.000 0.000 0.326 2 Y C 1.108 176.975 175.900 -0.054 0.000 1.164 2 Y CA -0.475 57.618 58.100 -0.011 0.000 1.234 2 Y CB 1.222 39.602 38.460 -0.134 0.000 1.219 2 Y HN 0.748 nan 8.280 nan 0.000 0.497 3 T N 4.270 118.931 114.554 0.178 0.000 2.823 3 T HA 0.313 4.663 4.350 0.000 0.000 0.279 3 T C -0.704 174.036 174.700 0.068 0.000 0.998 3 T CA -0.712 61.438 62.100 0.084 0.000 0.994 3 T CB 0.953 69.876 68.868 0.090 0.000 0.960 3 T HN 0.426 nan 8.240 nan 0.000 0.448 4 L N 7.151 128.361 121.223 -0.020 0.000 2.500 4 L HA 0.311 4.651 4.340 0.000 0.000 0.272 4 L C -1.886 175.014 176.870 0.051 0.000 1.149 4 L CA -1.155 53.637 54.840 -0.080 0.000 0.897 4 L CB -0.093 41.854 42.059 -0.186 0.000 1.178 4 L HN 0.366 nan 8.230 nan 0.000 0.473 5 P HA 0.190 nan 4.420 nan 0.000 0.275 5 P C -0.990 176.416 177.300 0.177 0.000 1.228 5 P CA -0.463 62.746 63.100 0.181 0.000 0.786 5 P CB 0.973 32.827 31.700 0.256 0.000 0.927 6 S N 2.489 118.222 115.700 0.054 0.000 2.601 6 S HA 0.353 4.823 4.470 0.000 0.000 0.271 6 S C 0.518 174.943 174.600 -0.291 0.000 1.305 6 S CA -0.906 57.264 58.200 -0.050 0.000 1.022 6 S CB 0.304 63.469 63.200 -0.058 0.000 0.940 6 S HN 0.346 nan 8.310 nan 0.000 0.525 7 L N 2.394 123.246 121.223 -0.618 0.000 2.426 7 L HA 0.271 4.611 4.340 0.000 0.000 0.271 7 L C -1.055 175.399 176.870 -0.694 0.000 1.169 7 L CA -1.584 52.736 54.840 -0.866 0.000 0.836 7 L CB 0.469 41.807 42.059 -1.202 0.000 1.112 7 L HN 0.645 nan 8.230 nan 0.000 0.465 8 P HA 0.017 nan 4.420 nan 0.000 0.253 8 P C -1.166 175.935 177.300 -0.332 0.000 1.281 8 P CA 0.526 63.375 63.100 -0.418 0.000 0.792 8 P CB -0.029 31.542 31.700 -0.215 0.000 1.193 9 Y N -3.473 116.721 120.300 -0.176 0.000 2.689 9 Y HA 0.685 5.236 4.550 0.000 0.000 0.333 9 Y C -0.495 175.255 175.900 -0.249 0.000 1.208 9 Y CA -2.550 55.455 58.100 -0.158 0.000 1.055 9 Y CB -0.043 38.354 38.460 -0.104 0.000 1.304 9 Y HN -0.081 nan 8.280 nan 0.000 0.455 10 A N 0.169 123.032 122.820 0.073 0.000 2.406 10 A HA 0.267 4.587 4.320 0.000 0.000 0.243 10 A C -0.169 177.427 177.584 0.020 0.000 1.082 10 A CA -0.164 51.855 52.037 -0.030 0.000 0.786 10 A CB -0.291 18.731 19.000 0.037 0.000 1.029 10 A HN 0.824 nan 8.150 nan 0.000 0.495 11 Y N 0.057 120.416 120.300 0.099 0.000 2.497 11 Y HA -0.092 4.457 4.550 -0.000 0.000 0.292 11 Y C 1.447 177.420 175.900 0.123 0.000 1.137 11 Y CA 1.740 59.905 58.100 0.107 0.000 1.285 11 Y CB 0.029 38.527 38.460 0.064 0.000 0.991 11 Y HN 0.764 nan 8.280 nan 0.000 0.556 12 D N -2.002 118.527 120.400 0.214 0.000 2.440 12 D HA 0.187 4.827 4.640 0.000 0.000 0.216 12 D C 1.605 177.954 176.300 0.083 0.000 1.150 12 D CA 0.487 54.574 54.000 0.146 0.000 0.832 12 D CB -0.458 40.408 40.800 0.111 0.000 0.992 12 D HN 0.100 nan 8.370 nan 0.000 0.502 13 A N 0.422 123.280 122.820 0.064 0.000 2.172 13 A HA 0.056 4.376 4.320 0.000 0.000 0.216 13 A C 1.895 179.423 177.584 -0.094 0.000 1.154 13 A CA 0.593 52.615 52.037 -0.026 0.000 0.701 13 A CB -0.496 18.474 19.000 -0.049 0.000 0.789 13 A HN 0.354 nan 8.150 nan 0.000 0.465 14 L N -0.397 120.797 121.223 -0.048 0.000 2.640 14 L HA 0.133 4.473 4.340 0.000 0.000 0.230 14 L C 0.125 177.026 176.870 0.051 0.000 1.123 14 L CA -0.369 54.450 54.840 -0.036 0.000 0.900 14 L CB -0.077 41.968 42.059 -0.023 0.000 1.146 14 L HN 0.214 nan 8.230 nan 0.000 0.484 15 E N 2.223 122.444 120.200 0.034 0.000 2.418 15 E HA 0.030 4.380 4.350 0.000 0.000 0.261 15 E C -1.638 174.859 176.600 -0.172 0.000 1.070 15 E CA -1.142 55.250 56.400 -0.013 0.000 0.931 15 E CB 0.640 30.344 29.700 0.007 0.000 0.954 15 E HN -0.007 nan 8.360 nan 0.000 0.439 16 P HA 0.069 nan 4.420 nan 0.000 0.258 16 P C 0.372 177.584 177.300 -0.148 0.000 1.416 16 P CA 0.342 63.319 63.100 -0.206 0.000 0.927 16 P CB 0.284 31.873 31.700 -0.185 0.000 1.444 17 H N -0.287 118.874 119.070 0.153 0.000 2.287 17 H HA 0.140 4.697 4.556 0.002 0.000 0.309 17 H C 0.361 176.059 175.328 0.616 0.000 1.059 17 H CA 0.713 56.920 56.048 0.264 0.000 1.357 17 H CB -0.475 29.297 29.762 0.017 0.000 1.409 17 H HN 0.101 nan 8.280 nan 0.000 0.515 18 F N 3.363 123.530 119.950 0.362 0.000 2.427 18 F HA 0.157 4.683 4.527 -0.001 0.000 0.346 18 F C 0.486 176.436 175.800 0.249 0.000 1.120 18 F CA -2.121 56.107 58.000 0.380 0.000 1.033 18 F CB 0.768 39.998 39.000 0.384 0.000 1.126 18 F HN 0.128 nan 8.300 nan 0.000 0.462 19 D N 2.757 123.380 120.400 0.372 0.000 2.382 19 D HA 0.008 4.648 4.640 0.000 0.000 0.245 19 D C 0.863 177.297 176.300 0.223 0.000 1.120 19 D CA -0.266 53.860 54.000 0.210 0.000 0.890 19 D CB 1.504 42.364 40.800 0.099 0.000 1.201 19 D HN 0.618 nan 8.370 nan 0.000 0.433 20 K N 1.375 121.877 120.400 0.171 0.000 2.063 20 K HA -0.276 4.044 4.320 0.000 0.000 0.208 20 K C 2.007 178.684 176.600 0.128 0.000 1.048 20 K CA 1.294 57.688 56.287 0.177 0.000 0.928 20 K CB -0.006 32.576 32.500 0.137 0.000 0.713 20 K HN 0.566 nan 8.250 nan 0.000 0.442 21 Q N -0.099 119.749 119.800 0.079 0.000 2.061 21 Q HA -0.164 4.176 4.340 0.000 0.000 0.204 21 Q C 1.711 177.746 176.000 0.058 0.000 0.984 21 Q CA 2.341 58.165 55.803 0.035 0.000 0.846 21 Q CB -0.095 28.655 28.738 0.019 0.000 0.902 21 Q HN 0.335 nan 8.270 nan 0.000 0.421 22 T N 1.032 115.653 114.554 0.111 0.000 2.708 22 T HA -0.149 4.201 4.350 0.000 0.000 0.266 22 T C 1.834 176.697 174.700 0.272 0.000 1.037 22 T CA 1.426 63.621 62.100 0.158 0.000 1.146 22 T CB -0.106 68.860 68.868 0.164 0.000 0.865 22 T HN 0.268 nan 8.240 nan 0.000 0.435 23 M N 1.108 120.903 119.600 0.324 0.000 2.082 23 M HA -0.109 4.371 4.480 0.000 0.000 0.258 23 M C 2.303 178.762 176.300 0.266 0.000 1.069 23 M CA 1.547 57.098 55.300 0.419 0.000 1.102 23 M CB -1.132 31.750 32.600 0.469 0.000 1.336 23 M HN 0.389 nan 8.290 nan 0.000 0.404 24 E N 0.432 120.622 120.200 -0.017 0.000 2.051 24 E HA -0.165 4.185 4.350 0.000 0.000 0.192 24 E C 2.046 178.555 176.600 -0.150 0.000 0.991 24 E CA 1.174 57.300 56.400 -0.455 0.000 0.799 24 E CB 0.001 29.369 29.700 -0.552 0.000 0.748 24 E HN 0.482 nan 8.360 nan 0.000 0.449 25 I N -0.030 120.524 120.570 -0.026 0.000 2.252 25 I HA -0.261 3.909 4.170 0.000 0.000 0.245 25 I C 2.575 178.756 176.117 0.107 0.000 1.102 25 I CA 1.360 62.661 61.300 0.003 0.000 1.385 25 I CB -0.535 37.463 38.000 -0.004 0.000 1.064 25 I HN 0.296 nan 8.210 nan 0.000 0.414 26 H N -0.250 118.890 119.070 0.117 0.000 2.352 26 H HA -0.259 4.296 4.556 -0.000 0.000 0.299 26 H C 2.438 178.006 175.328 0.402 0.000 1.097 26 H CA 1.887 58.087 56.048 0.253 0.000 1.311 26 H CB 0.113 30.189 29.762 0.524 0.000 1.377 26 H HN 0.399 nan 8.280 nan 0.000 0.504 27 H N -0.586 118.654 119.070 0.284 0.000 2.306 27 H HA -0.089 4.467 4.556 -0.000 0.000 0.307 27 H C 2.313 177.702 175.328 0.101 0.000 1.061 27 H CA 1.725 57.856 56.048 0.138 0.000 1.359 27 H CB 0.042 29.690 29.762 -0.189 0.000 1.407 27 H HN 0.485 nan 8.280 nan 0.000 0.517 28 T N -1.306 113.161 114.554 -0.144 0.000 3.035 28 T HA 0.012 4.362 4.350 0.000 0.000 0.268 28 T C 1.568 176.172 174.700 -0.159 0.000 1.109 28 T CA 0.513 62.467 62.100 -0.242 0.000 1.119 28 T CB 0.219 68.989 68.868 -0.165 0.000 0.900 28 T HN 0.132 nan 8.240 nan 0.000 0.503 29 K N 0.857 121.197 120.400 -0.100 0.000 2.313 29 K HA 0.533 4.853 4.320 0.000 0.000 0.215 29 K C 2.730 179.234 176.600 -0.160 0.000 1.109 29 K CA 0.966 57.182 56.287 -0.118 0.000 0.895 29 K CB -1.079 31.357 32.500 -0.107 0.000 1.234 29 K HN 0.319 nan 8.250 nan 0.000 0.463 30 A N 1.361 124.086 122.820 -0.158 0.000 1.845 30 A HA -0.219 4.101 4.320 0.000 0.000 0.215 30 A C 2.143 179.515 177.584 -0.353 0.000 1.195 30 A CA 2.052 53.888 52.037 -0.336 0.000 0.616 30 A CB -1.146 17.636 19.000 -0.364 0.000 0.832 30 A HN 0.526 nan 8.150 nan 0.000 0.443 31 H N -1.297 117.677 119.070 -0.159 0.000 2.353 31 H HA -0.197 4.359 4.556 -0.000 0.000 0.300 31 H C 2.354 177.669 175.328 -0.023 0.000 1.090 31 H CA 1.591 57.637 56.048 -0.003 0.000 1.327 31 H CB 0.101 30.054 29.762 0.317 0.000 1.383 31 H HN 0.553 nan 8.280 nan 0.000 0.508 32 Q N 0.333 120.115 119.800 -0.031 0.000 2.112 32 Q HA -0.140 4.200 4.340 0.000 0.000 0.206 32 Q C 2.203 178.147 176.000 -0.092 0.000 0.987 32 Q CA 2.545 58.275 55.803 -0.122 0.000 0.858 32 Q CB -0.508 28.135 28.738 -0.159 0.000 0.905 32 Q HN 0.371 nan 8.270 nan 0.000 0.420 33 T N -0.065 114.388 114.554 -0.168 0.000 2.746 33 T HA -0.146 4.205 4.350 0.000 0.000 0.267 33 T C 1.173 175.817 174.700 -0.093 0.000 1.039 33 T CA 1.516 63.504 62.100 -0.186 0.000 1.142 33 T CB -0.454 68.226 68.868 -0.314 0.000 0.866 33 T HN 0.347 nan 8.240 nan 0.000 0.444 34 Y N 1.065 121.384 120.300 0.031 0.000 2.181 34 Y HA -0.076 4.474 4.550 -0.000 0.000 0.288 34 Y C 2.578 178.521 175.900 0.073 0.000 1.146 34 Y CA -0.185 57.955 58.100 0.068 0.000 1.164 34 Y CB -1.247 37.270 38.460 0.096 0.000 0.982 34 Y HN 0.022 nan 8.280 nan 0.000 0.515 35 V N 0.531 120.558 119.914 0.189 0.000 2.295 35 V HA -0.304 3.816 4.120 0.000 0.000 0.246 35 V C 2.056 178.176 176.094 0.044 0.000 1.049 35 V CA 2.020 64.331 62.300 0.019 0.000 1.024 35 V CB -0.624 31.125 31.823 -0.123 0.000 0.648 35 V HN 0.423 nan 8.190 nan 0.000 0.447 36 N N 0.842 119.555 118.700 0.021 0.000 2.069 36 N HA -0.149 4.591 4.740 0.000 0.000 0.191 36 N C 1.683 177.218 175.510 0.042 0.000 1.031 36 N CA 1.566 54.623 53.050 0.013 0.000 0.852 36 N CB -0.675 37.803 38.487 -0.014 0.000 1.018 36 N HN 0.460 nan 8.380 nan 0.000 0.423 37 N N 1.055 119.796 118.700 0.068 0.000 2.166 37 N HA -0.059 4.681 4.740 0.000 0.000 0.186 37 N C 1.630 177.203 175.510 0.105 0.000 1.019 37 N CA 1.099 54.200 53.050 0.085 0.000 0.856 37 N CB -0.357 38.199 38.487 0.114 0.000 0.993 37 N HN 0.251 nan 8.380 nan 0.000 0.426 38 A N 1.583 124.492 122.820 0.147 0.000 1.873 38 A HA -0.111 4.209 4.320 0.000 0.000 0.215 38 A C 2.071 179.733 177.584 0.130 0.000 1.186 38 A CA 1.245 53.395 52.037 0.188 0.000 0.616 38 A CB -0.435 18.750 19.000 0.309 0.000 0.823 38 A HN 0.221 nan 8.150 nan 0.000 0.442 39 N N 0.436 119.188 118.700 0.087 0.000 2.166 39 N HA -0.101 4.639 4.740 0.000 0.000 0.186 39 N C 1.897 177.406 175.510 -0.001 0.000 1.019 39 N CA 1.499 54.546 53.050 -0.004 0.000 0.856 39 N CB -0.542 37.933 38.487 -0.019 0.000 0.993 39 N HN 0.468 nan 8.380 nan 0.000 0.426 40 A N 0.972 123.804 122.820 0.020 0.000 1.902 40 A HA 0.023 4.343 4.320 0.000 0.000 0.217 40 A C 2.301 179.898 177.584 0.022 0.000 1.181 40 A CA 1.867 53.914 52.037 0.016 0.000 0.623 40 A CB -0.719 18.294 19.000 0.021 0.000 0.818 40 A HN 0.312 nan 8.150 nan 0.000 0.443 41 A N -0.830 122.012 122.820 0.036 0.000 2.066 41 A HA 0.167 4.487 4.320 0.000 0.000 0.218 41 A C 1.878 179.482 177.584 0.033 0.000 1.157 41 A CA 1.121 53.180 52.037 0.037 0.000 0.670 41 A CB -0.387 18.642 19.000 0.048 0.000 0.804 41 A HN 0.456 nan 8.150 nan 0.000 0.453 42 L N -1.040 120.198 121.223 0.024 0.000 2.607 42 L HA 0.064 4.404 4.340 0.000 0.000 0.228 42 L C 2.083 178.959 176.870 0.010 0.000 1.123 42 L CA 0.380 55.233 54.840 0.021 0.000 0.890 42 L CB -0.152 41.894 42.059 -0.022 0.000 1.103 42 L HN 0.530 nan 8.230 nan 0.000 0.468 43 E N 1.086 121.288 120.200 0.003 0.000 2.086 43 E HA -0.283 4.067 4.350 0.000 0.000 0.200 43 E C 1.871 178.477 176.600 0.010 0.000 1.012 43 E CA 1.942 58.342 56.400 -0.001 0.000 0.812 43 E CB 0.144 29.845 29.700 0.001 0.000 0.743 43 E HN 0.485 nan 8.360 nan 0.000 0.453 44 S N -0.725 114.990 115.700 0.025 0.000 2.577 44 S HA 0.116 4.586 4.470 0.000 0.000 0.219 44 S C 0.303 174.934 174.600 0.053 0.000 0.962 44 S CA -0.358 57.861 58.200 0.032 0.000 0.921 44 S CB 0.421 63.640 63.200 0.031 0.000 0.789 44 S HN 0.074 nan 8.310 nan 0.000 0.497 45 L N 2.130 123.398 121.223 0.075 0.000 2.599 45 L HA 0.503 4.843 4.340 0.000 0.000 0.241 45 L C -2.077 174.850 176.870 0.095 0.000 1.207 45 L CA -2.059 52.862 54.840 0.135 0.000 0.987 45 L CB 1.118 43.334 42.059 0.263 0.000 1.318 45 L HN -0.030 nan 8.230 nan 0.000 0.458 46 P HA -0.190 nan 4.420 nan 0.000 0.216 46 P C 1.363 178.636 177.300 -0.045 0.000 1.150 46 P CA 1.073 64.168 63.100 -0.009 0.000 0.837 46 P CB 0.295 31.983 31.700 -0.020 0.000 0.786 47 E N -0.498 119.635 120.200 -0.112 0.000 2.085 47 E HA -0.195 4.155 4.350 0.000 0.000 0.194 47 E C 1.559 177.965 176.600 -0.324 0.000 0.994 47 E CA 1.571 57.803 56.400 -0.280 0.000 0.801 47 E CB -1.343 28.067 29.700 -0.483 0.000 0.743 47 E HN 0.287 nan 8.360 nan 0.000 0.453 48 F N 1.265 121.221 119.950 0.010 0.000 2.530 48 F HA 0.352 4.880 4.527 0.000 0.000 0.292 48 F C 2.655 178.462 175.800 0.011 0.000 1.109 48 F CA 0.443 58.457 58.000 0.023 0.000 1.450 48 F CB -0.437 38.583 39.000 0.034 0.000 1.114 48 F HN 0.075 nan 8.300 nan 0.000 0.560 49 A N 0.495 123.394 122.820 0.132 0.000 2.024 49 A HA -0.187 4.133 4.320 0.000 0.000 0.220 49 A C 1.973 179.538 177.584 -0.032 0.000 1.164 49 A CA 1.823 53.857 52.037 -0.006 0.000 0.643 49 A CB -0.664 18.311 19.000 -0.040 0.000 0.806 49 A HN 0.349 nan 8.150 nan 0.000 0.451 50 N N -0.213 118.494 118.700 0.012 0.000 2.409 50 N HA 0.069 4.809 4.740 0.000 0.000 0.179 50 N C 0.418 175.972 175.510 0.073 0.000 1.032 50 N CA 0.262 53.325 53.050 0.021 0.000 0.898 50 N CB -0.193 38.296 38.487 0.003 0.000 0.971 50 N HN 0.448 nan 8.380 nan 0.000 0.441 51 L N 1.899 123.191 121.223 0.115 0.000 2.452 51 L HA 0.215 4.555 4.340 0.000 0.000 0.267 51 L C -1.966 175.045 176.870 0.236 0.000 1.188 51 L CA -1.521 53.413 54.840 0.156 0.000 0.821 51 L CB -0.053 42.114 42.059 0.181 0.000 1.102 51 L HN -0.201 nan 8.230 nan 0.000 0.470 52 P HA -0.016 nan 4.420 nan 0.000 0.272 52 P C 0.658 178.082 177.300 0.206 0.000 1.223 52 P CA -0.278 62.951 63.100 0.214 0.000 0.784 52 P CB 0.936 32.711 31.700 0.125 0.000 0.923 53 V N 2.103 122.082 119.914 0.108 0.000 2.332 53 V HA -0.278 3.843 4.120 0.000 0.000 0.248 53 V C 1.622 177.690 176.094 -0.044 0.000 1.055 53 V CA 2.168 64.420 62.300 -0.080 0.000 1.038 53 V CB -0.927 30.630 31.823 -0.443 0.000 0.651 53 V HN 0.516 nan 8.190 nan 0.000 0.450 54 E N -0.065 120.109 120.200 -0.044 0.000 2.209 54 E HA -0.237 4.114 4.350 0.000 0.000 0.196 54 E C 2.131 178.735 176.600 0.006 0.000 0.993 54 E CA 1.629 58.008 56.400 -0.036 0.000 0.819 54 E CB -0.183 29.513 29.700 -0.007 0.000 0.745 54 E HN 0.792 nan 8.360 nan 0.000 0.477 55 E N -0.209 120.019 120.200 0.047 0.000 2.140 55 E HA -0.073 4.277 4.350 0.000 0.000 0.191 55 E C 1.877 178.526 176.600 0.083 0.000 0.973 55 E CA 0.115 56.554 56.400 0.064 0.000 0.829 55 E CB 0.054 29.803 29.700 0.082 0.000 0.781 55 E HN 0.174 nan 8.360 nan 0.000 0.466 56 L N 2.046 123.339 121.223 0.115 0.000 2.012 56 L HA -0.181 4.159 4.340 0.000 0.000 0.210 56 L C 2.257 179.158 176.870 0.052 0.000 1.073 56 L CA 1.809 56.729 54.840 0.133 0.000 0.748 56 L CB -0.557 41.620 42.059 0.197 0.000 0.891 56 L HN 0.365 nan 8.230 nan 0.000 0.431 57 I N -2.932 117.647 120.570 0.015 0.000 2.916 57 I HA -0.111 4.059 4.170 0.000 0.000 0.267 57 I C 1.707 177.807 176.117 -0.027 0.000 1.263 57 I CA 1.317 62.602 61.300 -0.026 0.000 1.471 57 I CB -1.249 36.711 38.000 -0.066 0.000 1.089 57 I HN 0.455 nan 8.210 nan 0.000 0.468 58 T N -2.320 112.232 114.554 -0.003 0.000 3.107 58 T HA 0.228 4.578 4.350 0.000 0.000 0.249 58 T C 0.997 175.708 174.700 0.017 0.000 1.096 58 T CA -0.144 61.956 62.100 0.000 0.000 1.012 58 T CB -0.134 68.740 68.868 0.011 0.000 0.977 58 T HN 0.478 nan 8.240 nan 0.000 0.527 59 K N 0.487 120.902 120.400 0.024 0.000 2.706 59 K HA 0.426 4.746 4.320 0.000 0.000 0.203 59 K C 1.006 177.589 176.600 -0.028 0.000 1.102 59 K CA -0.179 56.132 56.287 0.041 0.000 1.058 59 K CB 0.417 32.997 32.500 0.134 0.000 0.779 59 K HN 0.207 nan 8.250 nan 0.000 0.483 60 L N 0.907 122.099 121.223 -0.051 0.000 2.042 60 L HA -0.225 4.115 4.340 0.000 0.000 0.210 60 L C 1.420 178.243 176.870 -0.079 0.000 1.076 60 L CA 1.349 56.136 54.840 -0.089 0.000 0.749 60 L CB -0.285 41.739 42.059 -0.058 0.000 0.893 60 L HN 0.309 nan 8.230 nan 0.000 0.432 61 D N -0.113 120.267 120.400 -0.034 0.000 2.351 61 D HA -0.169 4.471 4.640 0.000 0.000 0.216 61 D C 1.689 177.987 176.300 -0.003 0.000 0.968 61 D CA 0.987 54.978 54.000 -0.015 0.000 0.899 61 D CB 0.000 40.801 40.800 0.002 0.000 0.907 61 D HN 0.559 nan 8.370 nan 0.000 0.514 62 Q N -0.172 119.626 119.800 -0.003 0.000 2.280 62 Q HA 0.207 4.547 4.340 0.000 0.000 0.201 62 Q C 0.321 176.332 176.000 0.018 0.000 0.890 62 Q CA -0.059 55.785 55.803 0.069 0.000 0.947 62 Q CB 0.944 29.796 28.738 0.191 0.000 1.081 62 Q HN 0.222 nan 8.270 nan 0.000 0.502 63 L N 2.275 123.402 121.223 -0.161 0.000 2.360 63 L HA 0.409 4.749 4.340 0.000 0.000 0.271 63 L C -1.961 174.864 176.870 -0.076 0.000 1.057 63 L CA -2.318 52.365 54.840 -0.263 0.000 0.803 63 L CB 0.452 42.284 42.059 -0.378 0.000 1.207 63 L HN -0.065 nan 8.230 nan 0.000 0.445 64 P HA -0.008 nan 4.420 nan 0.000 0.267 64 P C 0.313 177.608 177.300 -0.010 0.000 1.205 64 P CA -0.080 63.025 63.100 0.008 0.000 0.765 64 P CB 1.112 32.831 31.700 0.032 0.000 0.828 65 A N 4.664 127.484 122.820 0.000 0.000 1.944 65 A HA -0.267 4.053 4.320 0.000 0.000 0.222 65 A C 1.662 179.245 177.584 -0.001 0.000 1.237 65 A CA 2.430 54.466 52.037 -0.001 0.000 0.668 65 A CB -1.309 17.695 19.000 0.007 0.000 0.830 65 A HN 0.713 nan 8.150 nan 0.000 0.471 66 D N -2.012 118.390 120.400 0.004 0.000 2.363 66 D HA -0.051 4.589 4.640 0.000 0.000 0.226 66 D C 1.140 177.443 176.300 0.005 0.000 1.020 66 D CA 0.721 54.725 54.000 0.007 0.000 0.892 66 D CB -0.030 40.778 40.800 0.012 0.000 0.900 66 D HN 0.377 nan 8.370 nan 0.000 0.531 67 K N 0.344 120.739 120.400 -0.008 0.000 2.435 67 K HA 0.075 4.395 4.320 0.000 0.000 0.199 67 K C 1.842 178.423 176.600 -0.032 0.000 1.153 67 K CA -0.149 56.127 56.287 -0.017 0.000 0.974 67 K CB 0.574 33.054 32.500 -0.033 0.000 0.997 67 K HN 0.085 nan 8.250 nan 0.000 0.547 68 K N 1.268 121.644 120.400 -0.040 0.000 2.020 68 K HA -0.137 4.183 4.320 0.000 0.000 0.212 68 K C 1.675 178.266 176.600 -0.017 0.000 1.050 68 K CA 2.118 58.378 56.287 -0.044 0.000 0.929 68 K CB 0.043 32.522 32.500 -0.036 0.000 0.714 68 K HN -0.043 nan 8.250 nan 0.000 0.443 69 T N 0.568 115.124 114.554 0.002 0.000 2.737 69 T HA -0.131 4.219 4.350 0.000 0.000 0.265 69 T C 1.758 176.480 174.700 0.036 0.000 1.038 69 T CA 1.281 63.394 62.100 0.021 0.000 1.144 69 T CB -0.278 68.607 68.868 0.028 0.000 0.866 69 T HN 0.149 nan 8.240 nan 0.000 0.434 70 V N 1.234 121.170 119.914 0.037 0.000 2.332 70 V HA -0.101 4.019 4.120 0.000 0.000 0.248 70 V C 2.198 178.329 176.094 0.061 0.000 1.055 70 V CA 1.621 63.955 62.300 0.056 0.000 1.038 70 V CB -0.483 31.370 31.823 0.051 0.000 0.651 70 V HN 0.481 nan 8.190 nan 0.000 0.450 71 L N -0.309 120.936 121.223 0.037 0.000 2.179 71 L HA -0.055 4.285 4.340 0.000 0.000 0.208 71 L C 2.742 179.629 176.870 0.028 0.000 1.096 71 L CA 1.704 56.568 54.840 0.040 0.000 0.779 71 L CB -0.619 41.443 42.059 0.005 0.000 0.922 71 L HN 0.335 nan 8.230 nan 0.000 0.443 72 R N 0.535 121.042 120.500 0.012 0.000 2.083 72 R HA -0.182 4.158 4.340 0.000 0.000 0.237 72 R C 2.005 178.314 176.300 0.014 0.000 1.137 72 R CA 1.915 58.017 56.100 0.004 0.000 0.951 72 R CB -0.094 30.211 30.300 0.008 0.000 0.851 72 R HN 0.362 nan 8.270 nan 0.000 0.434 73 N N 0.556 119.283 118.700 0.045 0.000 2.135 73 N HA -0.104 4.636 4.740 0.000 0.000 0.186 73 N C 1.296 176.810 175.510 0.006 0.000 1.027 73 N CA 1.358 54.446 53.050 0.062 0.000 0.849 73 N CB -0.394 38.170 38.487 0.128 0.000 1.002 73 N HN 0.360 nan 8.380 nan 0.000 0.425 74 N N 0.583 119.325 118.700 0.070 0.000 2.336 74 N HA 0.069 4.809 4.740 0.000 0.000 0.177 74 N C 1.558 177.120 175.510 0.087 0.000 1.018 74 N CA 0.678 53.798 53.050 0.117 0.000 0.878 74 N CB -0.000 38.613 38.487 0.211 0.000 0.997 74 N HN 0.151 nan 8.380 nan 0.000 0.433 75 A N 1.032 123.902 122.820 0.083 0.000 1.968 75 A HA 0.078 4.398 4.320 0.000 0.000 0.217 75 A C 2.310 179.879 177.584 -0.024 0.000 1.169 75 A CA 1.658 53.744 52.037 0.081 0.000 0.638 75 A CB -0.968 18.091 19.000 0.098 0.000 0.812 75 A HN 0.328 nan 8.150 nan 0.000 0.446 76 G N -0.295 108.464 108.800 -0.069 0.000 2.421 76 G HA2 0.030 3.990 3.960 0.000 0.000 0.216 76 G HA3 0.030 3.990 3.960 0.000 0.000 0.216 76 G C 1.541 176.306 174.900 -0.226 0.000 1.171 76 G CA 1.194 46.209 45.100 -0.142 0.000 0.775 76 G HN 0.661 nan 8.290 nan 0.000 0.543 77 G N -0.015 108.591 108.800 -0.323 0.000 2.440 77 G HA2 -0.288 3.672 3.960 0.000 0.000 0.218 77 G HA3 -0.288 3.672 3.960 0.000 0.000 0.218 77 G C 1.637 176.446 174.900 -0.152 0.000 1.154 77 G CA 1.487 46.239 45.100 -0.579 0.000 0.767 77 G HN 0.554 nan 8.290 nan 0.000 0.552 78 H N 1.312 120.317 119.070 -0.108 0.000 2.326 78 H HA 0.156 4.712 4.556 -0.000 0.000 0.301 78 H C 2.652 177.951 175.328 -0.048 0.000 1.081 78 H CA 1.823 57.906 56.048 0.058 0.000 1.334 78 H CB -0.519 29.274 29.762 0.052 0.000 1.385 78 H HN 0.260 nan 8.280 nan 0.000 0.504 79 A N 0.726 123.363 122.820 -0.304 0.000 1.877 79 A HA -0.205 4.115 4.320 0.000 0.000 0.216 79 A C 2.288 179.666 177.584 -0.343 0.000 1.186 79 A CA 1.705 53.520 52.037 -0.370 0.000 0.620 79 A CB -0.476 18.354 19.000 -0.284 0.000 0.822 79 A HN 0.555 nan 8.150 nan 0.000 0.443 80 N N -0.335 118.118 118.700 -0.413 0.000 2.084 80 N HA -0.146 4.594 4.740 0.000 0.000 0.190 80 N C 1.510 176.631 175.510 -0.648 0.000 1.030 80 N CA 1.874 54.519 53.050 -0.676 0.000 0.849 80 N CB -0.718 37.024 38.487 -1.243 0.000 1.012 80 N HN 0.726 nan 8.380 nan 0.000 0.423 81 H N -0.061 118.706 119.070 -0.506 0.000 2.428 81 H HA 0.160 4.716 4.556 -0.000 0.000 0.296 81 H C 2.112 177.053 175.328 -0.644 0.000 1.062 81 H CA 1.223 56.884 56.048 -0.645 0.000 1.350 81 H CB -0.020 29.213 29.762 -0.882 0.000 1.403 81 H HN 0.104 nan 8.280 nan 0.000 0.533 82 S N 0.255 115.850 115.700 -0.175 0.000 2.368 82 S HA -0.134 4.336 4.470 0.000 0.000 0.225 82 S C 2.143 176.759 174.600 0.026 0.000 1.030 82 S CA 1.051 59.308 58.200 0.094 0.000 0.999 82 S CB -0.301 62.888 63.200 -0.018 0.000 0.844 82 S HN 0.369 nan 8.310 nan 0.000 0.459 83 L N 0.109 121.293 121.223 -0.065 0.000 2.056 83 L HA -0.070 4.270 4.340 0.000 0.000 0.207 83 L C 2.181 179.098 176.870 0.077 0.000 1.078 83 L CA 1.413 56.258 54.840 0.007 0.000 0.749 83 L CB -0.311 41.742 42.059 -0.010 0.000 0.901 83 L HN 0.254 nan 8.230 nan 0.000 0.433 84 F N 0.212 120.042 119.950 -0.199 0.000 2.095 84 F HA -0.245 4.282 4.527 -0.000 0.000 0.298 84 F C 1.929 177.735 175.800 0.010 0.000 1.104 84 F CA 1.731 59.640 58.000 -0.153 0.000 1.232 84 F CB -0.799 37.992 39.000 -0.348 0.000 0.987 84 F HN 0.140 nan 8.300 nan 0.000 0.475 85 W N 0.604 122.008 121.300 0.174 0.000 2.338 85 W HA -0.199 4.461 4.660 -0.000 0.000 0.304 85 W C 2.390 178.956 176.519 0.077 0.000 1.212 85 W CA 1.017 58.409 57.345 0.079 0.000 1.264 85 W CB -0.555 28.938 29.460 0.053 0.000 1.142 85 W HN -0.124 nan 8.180 nan 0.000 0.512 86 K N -0.206 120.355 120.400 0.268 0.000 2.365 86 K HA -0.014 4.306 4.320 0.000 0.000 0.199 86 K C 2.020 178.694 176.600 0.122 0.000 1.045 86 K CA 0.993 57.389 56.287 0.181 0.000 0.962 86 K CB -0.434 32.147 32.500 0.135 0.000 0.759 86 K HN 0.199 nan 8.250 nan 0.000 0.469 87 G N 0.754 109.598 108.800 0.073 0.000 3.181 87 G HA2 0.132 4.092 3.960 0.000 0.000 0.219 87 G HA3 0.132 4.092 3.960 0.000 0.000 0.219 87 G C 0.121 174.961 174.900 -0.101 0.000 1.182 87 G CA -0.144 44.956 45.100 0.001 0.000 0.791 87 G HN 0.000 nan 8.290 nan 0.000 0.537 88 L N -0.012 121.172 121.223 -0.064 0.000 2.346 88 L HA 0.720 5.060 4.340 0.000 0.000 0.276 88 L C -0.255 176.491 176.870 -0.205 0.000 1.006 88 L CA -0.886 53.841 54.840 -0.189 0.000 0.817 88 L CB 2.432 44.380 42.059 -0.186 0.000 1.272 88 L HN -0.050 nan 8.230 nan 0.000 0.421 89 K N 2.548 122.764 120.400 -0.307 0.000 2.688 89 K HA 0.256 4.576 4.320 0.000 0.000 0.270 89 K C -1.691 174.767 176.600 -0.237 0.000 1.013 89 K CA -0.764 55.363 56.287 -0.267 0.000 0.924 89 K CB 1.756 34.185 32.500 -0.118 0.000 1.378 89 K HN 0.490 nan 8.250 nan 0.000 0.402 90 K N 0.551 120.836 120.400 -0.191 0.000 2.098 90 K HA 0.416 4.737 4.320 0.000 0.000 0.257 90 K C 0.692 177.253 176.600 -0.065 0.000 0.999 90 K CA 0.559 56.773 56.287 -0.122 0.000 0.924 90 K CB 1.072 33.536 32.500 -0.061 0.000 1.028 90 K HN 0.849 nan 8.250 nan 0.000 0.466 91 G N 0.739 109.518 108.800 -0.035 0.000 2.159 91 G HA2 -0.284 3.676 3.960 0.000 0.000 0.256 91 G HA3 -0.284 3.676 3.960 0.000 0.000 0.256 91 G C 0.261 175.172 174.900 0.018 0.000 0.977 91 G CA 0.677 45.775 45.100 -0.003 0.000 0.652 91 G HN 0.725 nan 8.290 nan 0.000 0.531 92 T N -2.009 112.565 114.554 0.034 0.000 2.881 92 T HA 0.711 5.061 4.350 0.000 0.000 0.278 92 T C -0.067 174.735 174.700 0.170 0.000 0.982 92 T CA 0.383 62.542 62.100 0.099 0.000 0.989 92 T CB 2.346 71.286 68.868 0.119 0.000 1.058 92 T HN 0.474 nan 8.240 nan 0.000 0.529 93 T N 2.048 116.691 114.554 0.148 0.000 2.921 93 T HA 0.443 4.793 4.350 0.000 0.000 0.297 93 T C -0.751 173.874 174.700 -0.126 0.000 1.013 93 T CA -0.708 61.411 62.100 0.030 0.000 0.990 93 T CB 1.353 70.204 68.868 -0.028 0.000 1.023 93 T HN 0.750 nan 8.240 nan 0.000 0.447 94 L N 5.128 126.027 121.223 -0.540 0.000 2.462 94 L HA 0.454 4.794 4.340 0.000 0.000 0.272 94 L C 0.152 176.772 176.870 -0.417 0.000 1.166 94 L CA 0.863 55.209 54.840 -0.822 0.000 0.880 94 L CB -0.369 40.817 42.059 -1.456 0.000 1.142 94 L HN 0.867 nan 8.230 nan 0.000 0.473 95 Q N 3.736 123.364 119.800 -0.287 0.000 2.832 95 Q HA 0.682 5.022 4.340 0.000 0.000 0.322 95 Q C 0.106 176.023 176.000 -0.139 0.000 0.842 95 Q CA -0.699 54.992 55.803 -0.186 0.000 0.780 95 Q CB 0.365 29.033 28.738 -0.117 0.000 1.411 95 Q HN 1.030 nan 8.270 nan 0.000 0.490 96 G N 0.873 109.617 108.800 -0.095 0.000 2.575 96 G HA2 -0.314 3.646 3.960 0.000 0.000 0.267 96 G HA3 -0.314 3.646 3.960 0.000 0.000 0.267 96 G C 0.101 174.959 174.900 -0.070 0.000 1.264 96 G CA 0.549 45.615 45.100 -0.057 0.000 0.935 96 G HN 0.794 nan 8.290 nan 0.000 0.568 97 D N -0.387 120.003 120.400 -0.017 0.000 2.149 97 D HA -0.100 4.540 4.640 0.000 0.000 0.198 97 D C 2.571 178.772 176.300 -0.166 0.000 0.990 97 D CA 1.591 55.596 54.000 0.009 0.000 0.839 97 D CB -0.142 40.763 40.800 0.175 0.000 0.948 97 D HN 0.311 nan 8.370 nan 0.000 0.460 98 L N 1.491 122.535 121.223 -0.298 0.000 2.046 98 L HA -0.157 4.183 4.340 0.000 0.000 0.208 98 L C 2.153 178.740 176.870 -0.471 0.000 1.077 98 L CA 1.811 56.267 54.840 -0.641 0.000 0.747 98 L CB -0.517 41.286 42.059 -0.426 0.000 0.896 98 L HN -0.139 nan 8.230 nan 0.000 0.432 99 K N -0.763 119.431 120.400 -0.342 0.000 2.057 99 K HA -0.158 4.162 4.320 0.000 0.000 0.207 99 K C 1.977 178.439 176.600 -0.230 0.000 1.049 99 K CA 1.328 57.423 56.287 -0.320 0.000 0.931 99 K CB -0.235 32.094 32.500 -0.284 0.000 0.714 99 K HN 0.441 nan 8.250 nan 0.000 0.440 100 A N 1.041 123.755 122.820 -0.177 0.000 1.902 100 A HA -0.092 4.228 4.320 0.000 0.000 0.217 100 A C 2.333 179.853 177.584 -0.107 0.000 1.181 100 A CA 1.832 53.802 52.037 -0.112 0.000 0.623 100 A CB -0.815 18.146 19.000 -0.066 0.000 0.818 100 A HN 0.488 nan 8.150 nan 0.000 0.443 101 A N -0.190 122.536 122.820 -0.157 0.000 1.933 101 A HA -0.062 4.258 4.320 0.000 0.000 0.218 101 A C 2.127 179.641 177.584 -0.117 0.000 1.175 101 A CA 1.487 53.450 52.037 -0.124 0.000 0.628 101 A CB -0.553 18.314 19.000 -0.221 0.000 0.814 101 A HN 0.503 nan 8.150 nan 0.000 0.444 102 I N -0.457 120.014 120.570 -0.165 0.000 2.202 102 I HA -0.242 3.928 4.170 0.000 0.000 0.242 102 I C 2.455 178.622 176.117 0.084 0.000 1.091 102 I CA 1.559 62.843 61.300 -0.027 0.000 1.368 102 I CB -0.459 37.377 38.000 -0.273 0.000 1.058 102 I HN 0.433 nan 8.210 nan 0.000 0.410 103 E N 0.368 120.556 120.200 -0.020 0.000 2.153 103 E HA -0.257 4.093 4.350 0.000 0.000 0.194 103 E C 2.235 178.838 176.600 0.005 0.000 0.988 103 E CA 0.812 57.216 56.400 0.006 0.000 0.811 103 E CB -0.162 29.515 29.700 -0.039 0.000 0.746 103 E HN 0.377 nan 8.360 nan 0.000 0.466 104 R N 1.007 121.490 120.500 -0.030 0.000 2.066 104 R HA -0.147 4.193 4.340 0.000 0.000 0.232 104 R C 1.236 177.485 176.300 -0.086 0.000 1.131 104 R CA 1.759 57.833 56.100 -0.044 0.000 0.955 104 R CB 0.095 30.370 30.300 -0.041 0.000 0.851 104 R HN 0.081 nan 8.270 nan 0.000 0.432 105 D N -0.984 119.313 120.400 -0.172 0.000 2.333 105 D HA -0.045 4.595 4.640 0.000 0.000 0.208 105 D C 0.727 176.676 176.300 -0.585 0.000 0.984 105 D CA 0.821 54.578 54.000 -0.406 0.000 0.873 105 D CB 0.252 40.697 40.800 -0.592 0.000 0.935 105 D HN 0.258 nan 8.370 nan 0.000 0.521 106 F N -0.835 119.141 119.950 0.043 0.000 2.746 106 F HA 0.315 4.842 4.527 0.001 0.000 0.320 106 F C 1.934 177.766 175.800 0.054 0.000 1.097 106 F CA 0.102 58.152 58.000 0.083 0.000 1.195 106 F CB 0.957 40.053 39.000 0.161 0.000 1.056 106 F HN 0.010 nan 8.300 nan 0.000 0.562 107 G N 0.665 109.548 108.800 0.138 0.000 2.417 107 G HA2 -0.245 3.715 3.960 0.000 0.000 0.233 107 G HA3 -0.245 3.715 3.960 0.000 0.000 0.233 107 G C 0.336 175.278 174.900 0.071 0.000 1.103 107 G CA 0.325 45.475 45.100 0.084 0.000 0.647 107 G HN 0.860 nan 8.290 nan 0.000 0.512 108 S N -2.255 113.511 115.700 0.109 0.000 2.595 108 S HA 0.577 5.047 4.470 0.000 0.000 0.270 108 S C 0.594 175.232 174.600 0.064 0.000 1.145 108 S CA 0.305 58.534 58.200 0.050 0.000 0.825 108 S CB 1.372 64.583 63.200 0.018 0.000 1.107 108 S HN 1.055 nan 8.310 nan 0.000 0.461 109 V N 1.370 121.274 119.914 -0.017 0.000 2.407 109 V HA -0.130 3.990 4.120 0.000 0.000 0.248 109 V C 2.053 178.118 176.094 -0.048 0.000 1.055 109 V CA 2.265 64.541 62.300 -0.040 0.000 1.049 109 V CB -0.878 30.851 31.823 -0.157 0.000 0.662 109 V HN 0.896 nan 8.190 nan 0.000 0.455 110 D N 0.185 120.539 120.400 -0.077 0.000 2.117 110 D HA -0.137 4.503 4.640 0.000 0.000 0.198 110 D C 2.020 178.278 176.300 -0.070 0.000 0.982 110 D CA 1.096 55.031 54.000 -0.109 0.000 0.828 110 D CB -0.304 40.447 40.800 -0.082 0.000 0.967 110 D HN 0.422 nan 8.370 nan 0.000 0.464 111 N N 0.682 119.389 118.700 0.011 0.000 2.084 111 N HA -0.150 4.590 4.740 0.000 0.000 0.190 111 N C 1.815 177.339 175.510 0.025 0.000 1.030 111 N CA 0.467 53.551 53.050 0.057 0.000 0.849 111 N CB -0.597 37.976 38.487 0.144 0.000 1.012 111 N HN 0.194 nan 8.380 nan 0.000 0.423 112 F N 2.530 122.389 119.950 -0.152 0.000 2.069 112 F HA -0.147 4.380 4.527 0.000 0.000 0.298 112 F C 2.128 177.795 175.800 -0.221 0.000 1.113 112 F CA 1.523 59.248 58.000 -0.458 0.000 1.214 112 F CB -0.331 38.343 39.000 -0.544 0.000 0.978 112 F HN -0.125 nan 8.300 nan 0.000 0.474 113 K N 0.273 120.317 120.400 -0.594 0.000 2.063 113 K HA -0.170 4.150 4.320 0.000 0.000 0.208 113 K C 2.344 178.841 176.600 -0.173 0.000 1.048 113 K CA 1.362 57.279 56.287 -0.617 0.000 0.928 113 K CB -0.656 31.380 32.500 -0.773 0.000 0.713 113 K HN 0.404 nan 8.250 nan 0.000 0.442 114 A N 1.313 124.052 122.820 -0.135 0.000 1.902 114 A HA -0.227 4.093 4.320 0.000 0.000 0.217 114 A C 2.064 179.639 177.584 -0.014 0.000 1.181 114 A CA 1.841 53.859 52.037 -0.032 0.000 0.623 114 A CB -0.425 18.562 19.000 -0.021 0.000 0.818 114 A HN 0.285 nan 8.150 nan 0.000 0.443 115 E N -0.940 119.231 120.200 -0.048 0.000 2.077 115 E HA -0.155 4.195 4.350 0.000 0.000 0.193 115 E C 1.630 178.222 176.600 -0.013 0.000 0.989 115 E CA 1.351 57.749 56.400 -0.005 0.000 0.800 115 E CB -0.426 29.295 29.700 0.035 0.000 0.746 115 E HN 0.559 nan 8.360 nan 0.000 0.452 116 F N 1.300 121.104 119.950 -0.244 0.000 2.113 116 F HA -0.074 4.452 4.527 -0.000 0.000 0.297 116 F C 2.000 177.759 175.800 -0.067 0.000 1.103 116 F CA 1.728 59.629 58.000 -0.166 0.000 1.248 116 F CB -0.061 38.772 39.000 -0.278 0.000 0.999 116 F HN 0.048 nan 8.300 nan 0.000 0.475 117 E N 0.072 120.358 120.200 0.142 0.000 2.110 117 E HA -0.235 4.115 4.350 0.000 0.000 0.193 117 E C 2.098 178.650 176.600 -0.081 0.000 0.988 117 E CA 1.420 57.849 56.400 0.048 0.000 0.804 117 E CB -0.103 29.698 29.700 0.167 0.000 0.745 117 E HN 0.463 nan 8.360 nan 0.000 0.458 118 K N 0.451 120.818 120.400 -0.055 0.000 2.057 118 K HA -0.106 4.214 4.320 0.000 0.000 0.207 118 K C 2.198 178.737 176.600 -0.102 0.000 1.049 118 K CA 1.132 57.385 56.287 -0.057 0.000 0.931 118 K CB -0.127 32.361 32.500 -0.019 0.000 0.714 118 K HN 0.036 nan 8.250 nan 0.000 0.440 119 A N 1.551 124.280 122.820 -0.151 0.000 1.902 119 A HA -0.093 4.227 4.320 0.000 0.000 0.217 119 A C 2.381 179.811 177.584 -0.257 0.000 1.181 119 A CA 1.798 53.729 52.037 -0.177 0.000 0.623 119 A CB -0.682 18.202 19.000 -0.194 0.000 0.818 119 A HN 0.329 nan 8.150 nan 0.000 0.443 120 A N -0.344 122.231 122.820 -0.409 0.000 1.930 120 A HA 0.226 4.546 4.320 0.000 0.000 0.217 120 A C 2.422 179.846 177.584 -0.267 0.000 1.175 120 A CA 1.906 53.688 52.037 -0.425 0.000 0.627 120 A CB -0.790 17.869 19.000 -0.568 0.000 0.815 120 A HN 0.995 nan 8.150 nan 0.000 0.443 121 A N 0.036 122.736 122.820 -0.199 0.000 1.970 121 A HA 0.046 4.366 4.320 0.000 0.000 0.216 121 A C 2.312 179.850 177.584 -0.076 0.000 1.170 121 A CA 1.741 53.698 52.037 -0.134 0.000 0.645 121 A CB -0.643 18.298 19.000 -0.098 0.000 0.816 121 A HN 0.919 nan 8.150 nan 0.000 0.447 122 S N -0.771 114.889 115.700 -0.066 0.000 2.562 122 S HA 0.075 4.545 4.470 0.000 0.000 0.221 122 S C 0.991 175.597 174.600 0.010 0.000 0.975 122 S CA 0.116 58.307 58.200 -0.015 0.000 0.918 122 S CB -0.294 62.895 63.200 -0.018 0.000 0.772 122 S HN 0.374 nan 8.310 nan 0.000 0.531 123 R N 1.859 122.337 120.500 -0.036 0.000 2.345 123 R HA 0.297 4.637 4.340 0.000 0.000 0.331 123 R C -0.977 175.327 176.300 0.005 0.000 1.067 123 R CA -1.289 54.797 56.100 -0.023 0.000 0.962 123 R CB -1.438 28.808 30.300 -0.090 0.000 0.987 123 R HN 0.296 nan 8.270 nan 0.000 0.451 124 F N 5.197 125.094 119.950 -0.089 0.000 2.438 124 F HA 0.474 5.002 4.527 0.000 0.000 0.356 124 F C 1.191 176.915 175.800 -0.127 0.000 1.099 124 F CA 1.438 59.382 58.000 -0.093 0.000 1.185 124 F CB 0.636 39.593 39.000 -0.071 0.000 1.115 124 F HN 0.888 nan 8.300 nan 0.000 0.526 125 G N 3.329 111.700 108.800 -0.716 0.000 2.527 125 G HA2 -0.164 3.797 3.960 0.000 0.000 0.227 125 G HA3 -0.164 3.797 3.960 0.000 0.000 0.227 125 G C -0.825 173.769 174.900 -0.510 0.000 1.291 125 G CA -0.457 44.288 45.100 -0.592 0.000 0.904 125 G HN 0.837 nan 8.290 nan 0.000 0.577 126 S N 0.437 115.762 115.700 -0.625 0.000 2.586 126 S HA 0.803 5.273 4.470 0.000 0.000 0.274 126 S C 0.727 174.970 174.600 -0.594 0.000 1.281 126 S CA 0.827 58.439 58.200 -0.980 0.000 1.035 126 S CB 1.201 63.265 63.200 -1.892 0.000 0.962 126 S HN 2.256 nan 8.310 nan 0.000 0.512 127 G N 0.587 109.139 108.800 -0.414 0.000 2.323 127 G HA2 0.451 4.411 3.960 0.000 0.000 0.291 127 G HA3 0.451 4.411 3.960 0.000 0.000 0.291 127 G C -2.612 172.263 174.900 -0.041 0.000 1.278 127 G CA -0.893 44.231 45.100 0.040 0.000 0.860 127 G HN 0.550 nan 8.290 nan 0.000 0.504 128 W N -0.371 120.864 121.300 -0.108 0.000 3.033 128 W HA 0.769 5.430 4.660 0.001 0.000 0.336 128 W C 0.034 176.234 176.519 -0.531 0.000 1.173 128 W CA -0.247 56.836 57.345 -0.438 0.000 1.185 128 W CB 2.475 31.529 29.460 -0.677 0.000 1.425 128 W HN 0.957 nan 8.180 nan 0.000 0.536 129 A N 1.630 124.139 122.820 -0.518 0.000 2.330 129 A HA 0.908 5.228 4.320 0.000 0.000 0.327 129 A C -1.914 175.434 177.584 -0.395 0.000 1.155 129 A CA -0.528 51.218 52.037 -0.485 0.000 0.803 129 A CB 0.534 19.038 19.000 -0.826 0.000 1.208 129 A HN 0.627 nan 8.150 nan 0.000 0.477 130 W N 0.881 122.270 121.300 0.149 0.000 2.962 130 W HA 0.604 5.265 4.660 0.001 0.000 0.341 130 W C -0.819 175.979 176.519 0.466 0.000 1.155 130 W CA -0.706 56.839 57.345 0.332 0.000 1.165 130 W CB 1.840 31.404 29.460 0.173 0.000 1.435 130 W HN 0.517 nan 8.180 nan 0.000 0.546 131 L N 4.135 125.803 121.223 0.741 0.000 2.294 131 L HA 0.759 5.099 4.340 0.000 0.000 0.283 131 L C -0.571 176.559 176.870 0.433 0.000 1.015 131 L CA -0.911 54.294 54.840 0.608 0.000 0.831 131 L CB 0.408 42.794 42.059 0.545 0.000 1.217 131 L HN 0.337 nan 8.230 nan 0.000 0.420 132 V N 2.889 123.025 119.914 0.370 0.000 3.019 132 V HA 0.675 4.795 4.120 0.000 0.000 0.317 132 V C -0.921 175.333 176.094 0.266 0.000 1.094 132 V CA -0.998 61.449 62.300 0.245 0.000 1.000 132 V CB 1.932 33.847 31.823 0.154 0.000 1.060 132 V HN 0.717 nan 8.190 nan 0.000 0.443 133 L N 2.578 123.957 121.223 0.259 0.000 2.276 133 L HA 0.566 4.906 4.340 0.000 0.000 0.286 133 L C 0.009 176.988 176.870 0.182 0.000 1.024 133 L CA -0.135 54.861 54.840 0.259 0.000 0.826 133 L CB 0.858 43.105 42.059 0.313 0.000 1.211 133 L HN 0.778 nan 8.230 nan 0.000 0.422 134 K N 4.977 125.459 120.400 0.137 0.000 2.356 134 K HA 0.567 4.887 4.320 0.000 0.000 0.243 134 K C 0.729 177.365 176.600 0.060 0.000 1.072 134 K CA 0.230 56.571 56.287 0.090 0.000 1.014 134 K CB 0.673 33.221 32.500 0.081 0.000 1.523 134 K HN 0.938 nan 8.250 nan 0.000 0.455 135 G N 2.966 111.792 108.800 0.042 0.000 3.377 135 G HA2 -0.373 3.588 3.960 0.000 0.000 0.304 135 G HA3 -0.373 3.588 3.960 0.000 0.000 0.304 135 G C 0.436 175.341 174.900 0.009 0.000 1.366 135 G CA 0.496 45.604 45.100 0.013 0.000 1.020 135 G HN 0.683 nan 8.290 nan 0.000 0.621 136 D N 1.008 121.420 120.400 0.019 0.000 2.474 136 D HA 0.198 4.839 4.640 0.000 0.000 0.213 136 D C 0.646 176.982 176.300 0.060 0.000 1.120 136 D CA 0.326 54.341 54.000 0.025 0.000 0.836 136 D CB 0.488 41.293 40.800 0.009 0.000 1.019 136 D HN 0.574 nan 8.370 nan 0.000 0.507 137 K N 0.757 121.191 120.400 0.057 0.000 2.156 137 K HA 0.534 4.854 4.320 0.000 0.000 0.254 137 K C -0.284 176.370 176.600 0.090 0.000 0.950 137 K CA -0.738 55.575 56.287 0.043 0.000 0.849 137 K CB 2.817 35.316 32.500 -0.001 0.000 1.100 137 K HN -0.070 nan 8.250 nan 0.000 0.434 138 L N 1.896 123.157 121.223 0.064 0.000 2.334 138 L HA 0.616 4.956 4.340 0.000 0.000 0.277 138 L C -0.170 176.811 176.870 0.185 0.000 1.075 138 L CA -0.452 54.495 54.840 0.178 0.000 0.804 138 L CB 1.467 43.667 42.059 0.234 0.000 1.174 138 L HN 0.766 nan 8.230 nan 0.000 0.438 139 A N 2.692 125.743 122.820 0.385 0.000 2.587 139 A HA 0.765 5.085 4.320 0.000 0.000 0.293 139 A C -1.326 176.585 177.584 0.545 0.000 1.087 139 A CA -0.485 51.823 52.037 0.451 0.000 0.692 139 A CB 1.894 21.046 19.000 0.254 0.000 1.291 139 A HN 0.319 nan 8.150 nan 0.000 0.407 140 V N 1.640 121.875 119.914 0.535 0.000 2.398 140 V HA 0.648 4.768 4.120 0.000 0.000 0.286 140 V C 0.020 176.295 176.094 0.301 0.000 1.026 140 V CA -0.143 62.427 62.300 0.450 0.000 0.868 140 V CB 1.013 33.071 31.823 0.393 0.000 0.982 140 V HN 1.324 nan 8.190 nan 0.000 0.443 141 V N 2.071 122.163 119.914 0.296 0.000 3.181 141 V HA 1.023 5.143 4.120 0.000 0.000 0.308 141 V C -0.438 175.816 176.094 0.268 0.000 1.214 141 V CA -0.606 61.834 62.300 0.235 0.000 1.053 141 V CB 2.193 34.146 31.823 0.217 0.000 1.069 141 V HN 0.920 nan 8.190 nan 0.000 0.441 142 S N 0.427 116.260 115.700 0.222 0.000 2.569 142 S HA 0.946 5.416 4.470 0.000 0.000 0.280 142 S C -0.426 174.334 174.600 0.268 0.000 1.111 142 S CA 0.030 58.366 58.200 0.227 0.000 0.887 142 S CB 1.989 65.217 63.200 0.048 0.000 1.095 142 S HN 2.085 nan 8.310 nan 0.000 0.476 143 T N -0.938 113.823 114.554 0.346 0.000 2.901 143 T HA 0.872 5.222 4.350 0.000 0.000 0.293 143 T C -0.110 174.737 174.700 0.245 0.000 1.084 143 T CA -0.731 61.544 62.100 0.293 0.000 1.008 143 T CB 1.227 70.316 68.868 0.369 0.000 1.170 143 T HN 1.360 nan 8.240 nan 0.000 0.509 144 A N 1.706 124.635 122.820 0.180 0.000 2.293 144 A HA 0.742 5.062 4.320 0.000 0.000 0.302 144 A C 0.868 178.581 177.584 0.214 0.000 1.119 144 A CA -0.579 51.536 52.037 0.130 0.000 0.823 144 A CB -0.344 18.697 19.000 0.067 0.000 1.097 144 A HN 1.034 nan 8.150 nan 0.000 0.491 145 N N -0.051 118.748 118.700 0.165 0.000 1.276 145 N HA -0.208 4.532 4.740 0.000 0.000 0.137 145 N C 0.165 176.158 175.510 0.805 0.000 0.642 145 N CA 1.866 55.153 53.050 0.396 0.000 0.986 145 N CB -0.620 38.028 38.487 0.269 0.000 1.277 145 N HN 0.746 nan 8.380 nan 0.000 0.495 146 Q N 1.939 122.046 119.800 0.512 0.000 2.175 146 Q HA 0.262 4.602 4.340 0.000 0.000 0.225 146 Q C -0.879 175.175 176.000 0.091 0.000 0.837 146 Q CA 0.016 55.984 55.803 0.276 0.000 1.032 146 Q CB -0.015 28.732 28.738 0.016 0.000 1.137 146 Q HN 0.408 nan 8.270 nan 0.000 0.483 147 D N 0.906 121.396 120.400 0.151 0.000 2.362 147 D HA 0.142 4.782 4.640 0.000 0.000 0.242 147 D C -0.114 176.182 176.300 -0.006 0.000 1.132 147 D CA 0.357 54.390 54.000 0.055 0.000 0.907 147 D CB 1.180 42.028 40.800 0.081 0.000 1.195 147 D HN -0.084 nan 8.370 nan 0.000 0.429 148 S N 0.311 115.924 115.700 -0.146 0.000 2.548 148 S HA 0.461 4.931 4.470 0.000 0.000 0.286 148 S C -2.187 172.177 174.600 -0.394 0.000 1.098 148 S CA -1.660 56.307 58.200 -0.389 0.000 0.930 148 S CB 1.798 64.729 63.200 -0.448 0.000 1.070 148 S HN -0.039 nan 8.310 nan 0.000 0.480 149 P HA -0.005 nan 4.420 nan 0.000 0.219 149 P C 1.185 178.332 177.300 -0.256 0.000 1.146 149 P CA 0.893 63.761 63.100 -0.386 0.000 0.808 149 P CB 0.036 31.443 31.700 -0.488 0.000 0.779 150 L N -2.106 118.939 121.223 -0.297 0.000 2.362 150 L HA -0.082 4.258 4.340 0.000 0.000 0.219 150 L C 2.151 178.953 176.870 -0.112 0.000 1.134 150 L CA 1.098 55.838 54.840 -0.167 0.000 0.807 150 L CB -0.681 41.275 42.059 -0.172 0.000 0.927 150 L HN 0.065 nan 8.230 nan 0.000 0.447 151 M N -0.822 118.702 119.600 -0.126 0.000 2.492 151 M HA 0.146 4.626 4.480 0.000 0.000 0.262 151 M C 0.943 177.212 176.300 -0.052 0.000 1.090 151 M CA 0.599 55.852 55.300 -0.078 0.000 1.110 151 M CB -0.027 32.528 32.600 -0.076 0.000 1.407 151 M HN 0.304 nan 8.290 nan 0.000 0.470 152 G N 0.508 109.274 108.800 -0.057 0.000 2.629 152 G HA2 -0.145 3.815 3.960 0.000 0.000 0.686 152 G HA3 -0.145 3.815 3.960 0.000 0.000 0.686 152 G C -0.169 174.717 174.900 -0.024 0.000 1.232 152 G CA -0.612 44.469 45.100 -0.032 0.000 0.803 152 G HN 0.366 nan 8.290 nan 0.000 0.638 153 E N 0.211 120.405 120.200 -0.011 0.000 2.106 153 E HA -0.059 4.291 4.350 0.000 0.000 0.192 153 E C 2.920 179.521 176.600 0.003 0.000 0.984 153 E CA 1.379 57.779 56.400 -0.001 0.000 0.806 153 E CB -0.095 29.610 29.700 0.007 0.000 0.750 153 E HN 0.834 nan 8.360 nan 0.000 0.458 154 A N 0.968 123.789 122.820 0.002 0.000 1.940 154 A HA -0.185 4.135 4.320 0.000 0.000 0.219 154 A C 2.068 179.655 177.584 0.004 0.000 1.176 154 A CA 1.200 53.239 52.037 0.004 0.000 0.631 154 A CB -0.367 18.634 19.000 0.003 0.000 0.814 154 A HN 0.147 nan 8.150 nan 0.000 0.446 155 I N -0.707 119.863 120.570 -0.001 0.000 2.512 155 I HA -0.097 4.073 4.170 0.000 0.000 0.247 155 I C 2.603 178.723 176.117 0.006 0.000 1.094 155 I CA 1.351 62.651 61.300 -0.000 0.000 1.427 155 I CB -0.140 37.854 38.000 -0.010 0.000 1.149 155 I HN 0.452 nan 8.210 nan 0.000 0.438 156 S N 0.075 115.774 115.700 -0.002 0.000 2.524 156 S HA 0.196 4.666 4.470 0.000 0.000 0.216 156 S C 1.656 176.271 174.600 0.025 0.000 0.987 156 S CA 0.478 58.685 58.200 0.010 0.000 0.909 156 S CB 0.602 63.792 63.200 -0.018 0.000 0.781 156 S HN 0.599 nan 8.310 nan 0.000 0.521 157 G N 0.531 109.341 108.800 0.018 0.000 2.159 157 G HA2 0.051 4.011 3.960 0.000 0.000 0.256 157 G HA3 0.051 4.011 3.960 0.000 0.000 0.256 157 G C 0.143 175.062 174.900 0.031 0.000 0.977 157 G CA 0.006 45.122 45.100 0.027 0.000 0.652 157 G HN 1.496 nan 8.290 nan 0.000 0.531 158 A N -1.254 121.574 122.820 0.015 0.000 2.594 158 A HA 1.069 5.389 4.320 0.000 0.000 0.291 158 A C -0.079 177.492 177.584 -0.023 0.000 1.105 158 A CA 0.592 52.636 52.037 0.012 0.000 0.694 158 A CB 1.439 20.454 19.000 0.024 0.000 1.291 158 A HN 2.027 nan 8.150 nan 0.000 0.410 159 S N -1.027 114.663 115.700 -0.017 0.000 2.625 159 S HA 0.966 5.436 4.470 0.000 0.000 0.271 159 S C -0.142 174.450 174.600 -0.012 0.000 1.161 159 S CA -0.029 58.154 58.200 -0.028 0.000 0.820 159 S CB 1.012 64.210 63.200 -0.003 0.000 1.137 159 S HN 2.869 nan 8.310 nan 0.000 0.470 160 G N -0.066 108.733 108.800 -0.002 0.000 2.440 160 G HA2 0.292 4.252 3.960 0.000 0.000 0.684 160 G HA3 0.292 4.252 3.960 0.000 0.000 0.684 160 G C -1.396 173.541 174.900 0.062 0.000 1.309 160 G CA -0.744 44.388 45.100 0.052 0.000 0.931 160 G HN 1.481 nan 8.290 nan 0.000 0.612 161 F N 2.513 122.446 119.950 -0.028 0.000 2.411 161 F HA 0.639 5.166 4.527 0.000 0.000 0.355 161 F C -1.895 173.906 175.800 0.003 0.000 1.117 161 F CA -2.628 55.351 58.000 -0.035 0.000 1.139 161 F CB 1.521 40.514 39.000 -0.011 0.000 1.120 161 F HN 0.244 nan 8.300 nan 0.000 0.493 162 P HA 0.049 nan 4.420 nan 0.000 0.271 162 P C 0.456 177.477 177.300 -0.466 0.000 1.233 162 P CA 0.125 62.966 63.100 -0.432 0.000 0.764 162 P CB 0.616 32.023 31.700 -0.488 0.000 0.825 163 I N 3.026 123.570 120.570 -0.043 0.000 2.628 163 I HA 0.159 4.329 4.170 0.000 0.000 0.255 163 I C 1.097 177.294 176.117 0.132 0.000 1.119 163 I CA 1.278 62.622 61.300 0.073 0.000 1.448 163 I CB -0.593 37.550 38.000 0.239 0.000 1.133 163 I HN 0.394 nan 8.210 nan 0.000 0.438 164 M N -1.318 118.425 119.600 0.237 0.000 2.643 164 M HA 0.718 5.198 4.480 0.000 0.000 0.276 164 M C -0.783 175.762 176.300 0.409 0.000 1.200 164 M CA -0.447 55.007 55.300 0.258 0.000 0.863 164 M CB 2.147 34.834 32.600 0.145 0.000 1.711 164 M HN -0.124 nan 8.290 nan 0.000 0.492 165 G N 0.883 109.885 108.800 0.337 0.000 2.690 165 G HA2 0.737 4.697 3.960 0.000 0.000 0.293 165 G HA3 0.737 4.697 3.960 0.000 0.000 0.293 165 G C -2.738 172.211 174.900 0.082 0.000 1.399 165 G CA -0.888 44.273 45.100 0.102 0.000 0.890 165 G HN 0.964 nan 8.290 nan 0.000 0.485 166 L N 0.741 121.839 121.223 -0.209 0.000 2.356 166 L HA 0.632 4.972 4.340 0.000 0.000 0.277 166 L C -0.974 175.389 176.870 -0.844 0.000 0.996 166 L CA -0.848 53.664 54.840 -0.547 0.000 0.822 166 L CB 1.982 43.541 42.059 -0.833 0.000 1.256 166 L HN 0.460 nan 8.230 nan 0.000 0.413 167 D N 3.261 122.834 120.400 -1.378 0.000 2.339 167 D HA 0.196 4.836 4.640 0.000 0.000 0.256 167 D C 0.591 176.365 176.300 -0.877 0.000 1.214 167 D CA 0.077 52.889 54.000 -1.980 0.000 0.877 167 D CB 1.254 40.720 40.800 -2.224 0.000 1.111 167 D HN 0.416 nan 8.370 nan 0.000 0.478 168 V N 1.576 121.066 119.914 -0.707 0.000 3.121 168 V HA 0.389 4.509 4.120 0.000 0.000 0.344 168 V C 0.188 176.184 176.094 -0.163 0.000 1.390 168 V CA -0.990 61.144 62.300 -0.276 0.000 1.177 168 V CB -1.114 30.547 31.823 -0.270 0.000 1.163 168 V HN 0.265 nan 8.190 nan 0.000 0.484 169 W N 1.504 122.425 121.300 -0.633 0.000 2.158 169 W HA 0.353 5.012 4.660 -0.001 0.000 0.339 169 W C 1.587 177.667 176.519 -0.731 0.000 1.294 169 W CA 0.015 56.958 57.345 -0.670 0.000 1.231 169 W CB 0.480 29.341 29.460 -0.999 0.000 1.143 169 W HN 0.248 nan 8.180 nan 0.000 0.571 170 E N 0.378 120.264 120.200 -0.525 0.000 2.153 170 E HA -0.279 4.072 4.350 0.000 0.000 0.194 170 E C 1.958 178.137 176.600 -0.702 0.000 0.988 170 E CA 1.589 57.480 56.400 -0.849 0.000 0.811 170 E CB -0.267 29.059 29.700 -0.623 0.000 0.746 170 E HN 0.639 nan 8.360 nan 0.000 0.466 171 H N -0.745 118.126 119.070 -0.331 0.000 2.518 171 H HA 0.097 4.653 4.556 -0.000 0.000 0.289 171 H C 1.720 176.807 175.328 -0.401 0.000 1.051 171 H CA 0.779 56.650 56.048 -0.294 0.000 1.280 171 H CB 0.020 29.668 29.762 -0.190 0.000 1.380 171 H HN 0.116 nan 8.280 nan 0.000 0.566 172 A N 0.825 123.395 122.820 -0.417 0.000 2.123 172 A HA -0.016 4.304 4.320 0.000 0.000 0.214 172 A C 1.283 178.627 177.584 -0.400 0.000 1.152 172 A CA 0.683 52.512 52.037 -0.347 0.000 0.728 172 A CB -0.473 18.318 19.000 -0.348 0.000 0.814 172 A HN 0.758 nan 8.150 nan 0.000 0.464 173 Y N -7.324 112.683 120.300 -0.488 0.000 2.795 173 Y HA 0.375 4.924 4.550 -0.001 0.000 0.274 173 Y C 1.245 177.113 175.900 -0.054 0.000 1.035 173 Y CA -0.793 57.055 58.100 -0.421 0.000 1.252 173 Y CB -0.385 37.407 38.460 -1.114 0.000 1.399 173 Y HN -0.005 nan 8.280 nan 0.000 0.579 174 Y N 1.716 121.752 120.300 -0.440 0.000 2.200 174 Y HA -0.117 4.434 4.550 0.002 0.000 0.290 174 Y C 2.058 177.903 175.900 -0.091 0.000 1.137 174 Y CA 2.080 60.029 58.100 -0.252 0.000 1.163 174 Y CB -0.128 38.136 38.460 -0.327 0.000 0.988 174 Y HN 0.221 nan 8.280 nan 0.000 0.518 175 L N -0.144 121.083 121.223 0.006 0.000 2.042 175 L HA -0.278 4.062 4.340 0.000 0.000 0.210 175 L C 2.467 179.266 176.870 -0.119 0.000 1.076 175 L CA 2.110 56.930 54.840 -0.033 0.000 0.749 175 L CB -0.477 41.577 42.059 -0.008 0.000 0.893 175 L HN 0.151 nan 8.230 nan 0.000 0.432 176 K N -0.421 119.883 120.400 -0.160 0.000 2.214 176 K HA -0.002 4.318 4.320 0.000 0.000 0.201 176 K C 1.706 177.996 176.600 -0.516 0.000 1.049 176 K CA 0.641 56.699 56.287 -0.381 0.000 0.978 176 K CB 0.189 32.345 32.500 -0.572 0.000 0.842 176 K HN 0.097 nan 8.250 nan 0.000 0.474 177 F N 1.485 121.415 119.950 -0.034 0.000 2.721 177 F HA 0.188 4.717 4.527 0.003 0.000 0.301 177 F C 0.689 176.408 175.800 -0.135 0.000 1.096 177 F CA -0.486 57.503 58.000 -0.019 0.000 1.308 177 F CB 0.287 39.333 39.000 0.076 0.000 1.086 177 F HN 0.004 nan 8.300 nan 0.000 0.587 178 Q N 0.788 120.429 119.800 -0.265 0.000 1.802 178 Q HA -0.352 3.988 4.340 0.000 0.000 0.387 178 Q C 1.470 177.160 176.000 -0.516 0.000 0.822 178 Q CA 1.979 57.261 55.803 -0.869 0.000 0.840 178 Q CB -1.325 27.110 28.738 -0.506 0.000 3.553 178 Q HN 0.439 nan 8.270 nan 0.000 0.735 179 N N 0.860 119.442 118.700 -0.198 0.000 2.467 179 N HA -0.067 4.673 4.740 0.000 0.000 0.184 179 N C -0.233 175.360 175.510 0.138 0.000 1.106 179 N CA 0.602 53.733 53.050 0.134 0.000 0.892 179 N CB 0.012 38.569 38.487 0.117 0.000 0.969 179 N HN 0.342 nan 8.380 nan 0.000 0.454 180 R N 1.580 122.139 120.500 0.099 0.000 3.688 180 R HA 0.159 4.499 4.340 0.000 0.000 0.194 180 R C 1.244 177.502 176.300 -0.070 0.000 1.677 180 R CA -0.211 55.922 56.100 0.055 0.000 1.351 180 R CB 0.166 30.529 30.300 0.104 0.000 1.338 180 R HN 0.238 nan 8.270 nan 0.000 0.731 181 R N 1.805 122.176 120.500 -0.214 0.000 2.105 181 R HA -0.101 4.239 4.340 0.000 0.000 0.239 181 R C -0.855 175.236 176.300 -0.348 0.000 1.135 181 R CA 1.302 57.057 56.100 -0.575 0.000 0.967 181 R CB -0.486 29.489 30.300 -0.540 0.000 0.861 181 R HN 0.259 nan 8.270 nan 0.000 0.442 182 P HA -0.127 nan 4.420 nan 0.000 0.216 182 P C 0.354 177.575 177.300 -0.131 0.000 1.150 182 P CA 1.341 64.361 63.100 -0.134 0.000 0.837 182 P CB -0.031 31.633 31.700 -0.060 0.000 0.786 183 D N -1.954 118.384 120.400 -0.104 0.000 2.144 183 D HA -0.187 4.453 4.640 0.000 0.000 0.200 183 D C 1.844 177.951 176.300 -0.323 0.000 0.978 183 D CA 1.100 55.065 54.000 -0.060 0.000 0.833 183 D CB -0.904 39.989 40.800 0.156 0.000 0.961 183 D HN 0.215 nan 8.370 nan 0.000 0.470 184 Y N 1.663 121.448 120.300 -0.858 0.000 2.145 184 Y HA -0.138 4.412 4.550 -0.001 0.000 0.286 184 Y C 2.131 177.724 175.900 -0.512 0.000 1.145 184 Y CA 1.134 58.508 58.100 -1.210 0.000 1.148 184 Y CB -0.527 37.206 38.460 -1.212 0.000 0.981 184 Y HN -0.104 nan 8.280 nan 0.000 0.507 185 I N 0.095 120.313 120.570 -0.586 0.000 2.286 185 I HA -0.301 3.869 4.170 0.000 0.000 0.248 185 I C 2.356 178.249 176.117 -0.374 0.000 1.115 185 I CA 1.252 62.226 61.300 -0.543 0.000 1.392 185 I CB -0.432 37.359 38.000 -0.347 0.000 1.065 185 I HN 0.123 nan 8.210 nan 0.000 0.418 186 K N 0.711 121.010 120.400 -0.168 0.000 2.057 186 K HA -0.136 4.184 4.320 0.000 0.000 0.207 186 K C 1.952 178.565 176.600 0.023 0.000 1.049 186 K CA 1.221 57.533 56.287 0.042 0.000 0.931 186 K CB -0.333 32.226 32.500 0.098 0.000 0.714 186 K HN 0.303 nan 8.250 nan 0.000 0.440 187 E N 0.075 120.270 120.200 -0.008 0.000 2.204 187 E HA -0.159 4.191 4.350 0.000 0.000 0.195 187 E C 1.785 178.326 176.600 -0.098 0.000 0.990 187 E CA 0.451 56.898 56.400 0.077 0.000 0.821 187 E CB -0.300 29.606 29.700 0.344 0.000 0.750 187 E HN 0.215 nan 8.360 nan 0.000 0.477 188 F N 0.316 120.050 119.950 -0.360 0.000 2.154 188 F HA -0.211 4.315 4.527 -0.001 0.000 0.301 188 F C 1.704 177.186 175.800 -0.530 0.000 1.087 188 F CA 1.330 59.017 58.000 -0.522 0.000 1.274 188 F CB -0.650 37.947 39.000 -0.673 0.000 1.009 188 F HN 0.021 nan 8.300 nan 0.000 0.485 189 W N 0.596 121.669 121.300 -0.377 0.000 2.421 189 W HA -0.185 4.475 4.660 -0.001 0.000 0.270 189 W C 2.006 178.263 176.519 -0.436 0.000 1.233 189 W CA 0.628 57.717 57.345 -0.426 0.000 1.226 189 W CB -0.515 28.843 29.460 -0.170 0.000 1.121 189 W HN -0.024 nan 8.180 nan 0.000 0.579 190 N N 0.032 118.537 118.700 -0.325 0.000 2.446 190 N HA -0.070 4.670 4.740 0.000 0.000 0.179 190 N C 1.453 176.621 175.510 -0.569 0.000 1.054 190 N CA 1.577 54.322 53.050 -0.508 0.000 0.905 190 N CB 0.030 37.887 38.487 -1.049 0.000 0.973 190 N HN 0.239 nan 8.380 nan 0.000 0.448 191 V N -2.705 116.814 119.914 -0.658 0.000 3.477 191 V HA 0.293 4.413 4.120 0.000 0.000 0.297 191 V C 0.698 176.398 176.094 -0.657 0.000 1.433 191 V CA -0.447 61.486 62.300 -0.612 0.000 1.052 191 V CB 0.012 31.400 31.823 -0.725 0.000 0.895 191 V HN -0.140 nan 8.190 nan 0.000 0.438 192 V N 3.175 122.550 119.914 -0.899 0.000 2.529 192 V HA 0.296 4.416 4.120 0.000 0.000 0.292 192 V C 0.462 176.051 176.094 -0.841 0.000 1.028 192 V CA 0.184 61.853 62.300 -1.053 0.000 1.074 192 V CB 0.835 31.719 31.823 -1.565 0.000 0.958 192 V HN 0.659 nan 8.190 nan 0.000 0.481 193 N N 6.496 124.863 118.700 -0.555 0.000 2.508 193 N HA 0.099 4.839 4.740 0.000 0.000 0.253 193 N C 0.536 175.886 175.510 -0.267 0.000 1.145 193 N CA 0.092 52.950 53.050 -0.319 0.000 0.973 193 N CB 0.166 38.569 38.487 -0.141 0.000 1.305 193 N HN 0.864 nan 8.380 nan 0.000 0.506 194 W N 1.742 123.004 121.300 -0.063 0.000 2.425 194 W HA -0.070 4.590 4.660 -0.000 0.000 0.277 194 W C 1.520 178.031 176.519 -0.014 0.000 1.231 194 W CA -0.178 57.140 57.345 -0.045 0.000 1.248 194 W CB 0.345 29.767 29.460 -0.063 0.000 1.117 194 W HN 0.420 nan 8.180 nan 0.000 0.568 195 D N 0.244 120.754 120.400 0.184 0.000 2.097 195 D HA -0.201 4.440 4.640 0.000 0.000 0.195 195 D C 1.814 178.188 176.300 0.123 0.000 0.989 195 D CA 1.590 55.670 54.000 0.133 0.000 0.827 195 D CB -0.546 40.308 40.800 0.090 0.000 0.966 195 D HN 0.145 nan 8.370 nan 0.000 0.456 196 E N 1.030 121.286 120.200 0.094 0.000 2.077 196 E HA -0.079 4.271 4.350 0.000 0.000 0.193 196 E C 1.904 178.581 176.600 0.128 0.000 0.989 196 E CA 1.341 57.798 56.400 0.096 0.000 0.800 196 E CB -0.336 29.403 29.700 0.065 0.000 0.746 196 E HN 0.153 nan 8.360 nan 0.000 0.452 197 A N 0.799 123.698 122.820 0.133 0.000 1.902 197 A HA -0.091 4.229 4.320 0.000 0.000 0.217 197 A C 2.450 180.182 177.584 0.247 0.000 1.181 197 A CA 2.238 54.388 52.037 0.188 0.000 0.623 197 A CB -1.078 18.061 19.000 0.230 0.000 0.818 197 A HN 0.382 nan 8.150 nan 0.000 0.443 198 A N -0.164 122.794 122.820 0.230 0.000 1.902 198 A HA 0.153 4.473 4.320 0.000 0.000 0.217 198 A C 2.527 180.261 177.584 0.250 0.000 1.181 198 A CA 2.160 54.331 52.037 0.223 0.000 0.623 198 A CB -1.081 18.014 19.000 0.157 0.000 0.818 198 A HN 1.096 nan 8.150 nan 0.000 0.443 199 A N -0.098 122.838 122.820 0.193 0.000 1.883 199 A HA -0.204 4.116 4.320 0.000 0.000 0.217 199 A C 2.256 179.961 177.584 0.201 0.000 1.186 199 A CA 1.673 53.811 52.037 0.167 0.000 0.624 199 A CB -0.494 18.584 19.000 0.131 0.000 0.822 199 A HN 0.565 nan 8.150 nan 0.000 0.444 200 R N -2.181 118.466 120.500 0.245 0.000 2.092 200 R HA -0.076 4.264 4.340 0.000 0.000 0.231 200 R C 1.992 178.536 176.300 0.406 0.000 1.119 200 R CA 1.426 57.725 56.100 0.332 0.000 0.970 200 R CB -0.461 30.007 30.300 0.280 0.000 0.864 200 R HN 0.590 nan 8.270 nan 0.000 0.440 201 F N 1.506 121.586 119.950 0.216 0.000 2.171 201 F HA -0.125 4.402 4.527 0.000 0.000 0.300 201 F C 2.227 178.100 175.800 0.122 0.000 1.090 201 F CA 1.261 59.371 58.000 0.184 0.000 1.293 201 F CB -0.250 38.829 39.000 0.133 0.000 1.013 201 F HN -0.034 nan 8.300 nan 0.000 0.486 202 A N 0.162 123.062 122.820 0.132 0.000 1.930 202 A HA 0.023 4.343 4.320 0.000 0.000 0.217 202 A C 2.385 179.929 177.584 -0.066 0.000 1.175 202 A CA 1.539 53.578 52.037 0.004 0.000 0.627 202 A CB -1.449 17.606 19.000 0.090 0.000 0.815 202 A HN 0.459 nan 8.150 nan 0.000 0.443 203 A N -1.252 121.564 122.820 -0.008 0.000 1.897 203 A HA 0.010 4.330 4.320 0.000 0.000 0.215 203 A C 1.483 178.948 177.584 -0.199 0.000 1.181 203 A CA 1.740 53.742 52.037 -0.059 0.000 0.620 203 A CB -0.345 18.664 19.000 0.015 0.000 0.821 203 A HN 0.517 nan 8.150 nan 0.000 0.443 204 K N -2.795 117.457 120.400 -0.247 0.000 3.495 204 K HA -0.251 4.069 4.320 0.000 0.000 0.315 204 K C 0.244 176.273 176.600 -0.951 0.000 1.301 204 K CA 1.712 57.716 56.287 -0.472 0.000 0.985 204 K CB -0.967 31.329 32.500 -0.339 0.000 1.244 204 K HN 0.517 nan 8.250 nan 0.000 0.433 205 K N 0.000 119.861 120.400 -0.899 0.000 2.780 205 K HA 0.000 4.320 4.320 0.000 0.000 0.191 205 K CA 0.000 55.813 56.287 -0.791 0.000 0.838 205 K CB 0.000 32.288 32.500 -0.353 0.000 1.064 205 K HN 0.000 nan 8.250 nan 0.000 0.543