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 3ot7_1_D 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 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 0.000 174.587 174.600 -0.021 0.000 1.055 1 S CA 0.000 58.103 58.200 -0.162 0.000 1.107 1 S CB 0.000 63.151 63.200 -0.083 0.000 0.593 2 Y N 1.083 121.393 120.300 0.016 0.000 2.310 2 Y HA 0.648 5.198 4.550 0.000 0.000 0.326 2 Y C 1.005 176.871 175.900 -0.058 0.000 1.151 2 Y CA -0.815 57.285 58.100 0.001 0.000 1.195 2 Y CB 1.404 39.791 38.460 -0.121 0.000 1.210 2 Y HN 0.750 nan 8.280 nan 0.000 0.483 3 T N 4.600 119.262 114.554 0.179 0.000 2.795 3 T HA 0.293 4.643 4.350 0.000 0.000 0.282 3 T C -0.524 174.206 174.700 0.051 0.000 0.980 3 T CA -0.636 61.514 62.100 0.083 0.000 1.012 3 T CB 0.706 69.636 68.868 0.103 0.000 0.936 3 T HN 0.409 nan 8.240 nan 0.000 0.457 4 L N 7.554 128.749 121.223 -0.046 0.000 2.500 4 L HA 0.317 4.657 4.340 0.000 0.000 0.272 4 L C -1.927 174.962 176.870 0.031 0.000 1.149 4 L CA -1.224 53.550 54.840 -0.110 0.000 0.897 4 L CB -0.079 41.837 42.059 -0.238 0.000 1.178 4 L HN 0.365 nan 8.230 nan 0.000 0.473 5 P HA 0.159 nan 4.420 nan 0.000 0.275 5 P C -0.676 176.741 177.300 0.196 0.000 1.227 5 P CA -0.460 62.751 63.100 0.186 0.000 0.781 5 P CB 1.097 32.963 31.700 0.278 0.000 0.906 6 S N 3.081 118.822 115.700 0.069 0.000 2.576 6 S HA 0.124 4.594 4.470 0.000 0.000 0.272 6 S C 0.490 174.942 174.600 -0.247 0.000 1.352 6 S CA -0.543 57.612 58.200 -0.074 0.000 1.021 6 S CB -0.109 63.027 63.200 -0.107 0.000 0.887 6 S HN 0.248 nan 8.310 nan 0.000 0.542 7 L N 2.536 123.400 121.223 -0.599 0.000 2.474 7 L HA 0.359 4.699 4.340 0.000 0.000 0.259 7 L C -1.369 175.115 176.870 -0.643 0.000 1.232 7 L CA -1.593 52.793 54.840 -0.757 0.000 0.821 7 L CB -0.430 41.048 42.059 -0.969 0.000 1.108 7 L HN 0.612 nan 8.230 nan 0.000 0.495 8 P HA 0.104 nan 4.420 nan 0.000 0.257 8 P C -1.589 175.433 177.300 -0.464 0.000 1.281 8 P CA 0.432 63.165 63.100 -0.612 0.000 0.826 8 P CB 0.132 31.568 31.700 -0.440 0.000 1.237 9 Y N -4.083 116.133 120.300 -0.140 0.000 2.741 9 Y HA 0.669 5.219 4.550 0.000 0.000 0.339 9 Y C -0.407 175.365 175.900 -0.214 0.000 1.226 9 Y CA -2.868 55.154 58.100 -0.130 0.000 1.072 9 Y CB -0.176 38.237 38.460 -0.078 0.000 1.331 9 Y HN -0.166 nan 8.280 nan 0.000 0.453 10 A N 0.237 123.098 122.820 0.068 0.000 2.409 10 A HA 0.277 4.597 4.320 0.000 0.000 0.246 10 A C 0.097 177.688 177.584 0.011 0.000 1.099 10 A CA 0.008 52.003 52.037 -0.069 0.000 0.789 10 A CB -0.285 18.706 19.000 -0.015 0.000 1.053 10 A HN 0.809 nan 8.150 nan 0.000 0.503 11 Y N 0.169 120.504 120.300 0.059 0.000 2.274 11 Y HA -0.134 4.416 4.550 0.000 0.000 0.290 11 Y C 1.692 177.639 175.900 0.078 0.000 1.145 11 Y CA 1.942 60.081 58.100 0.064 0.000 1.203 11 Y CB -0.221 38.261 38.460 0.037 0.000 0.984 11 Y HN 0.746 nan 8.280 nan 0.000 0.533 12 D N -1.151 119.367 120.400 0.196 0.000 2.395 12 D HA 0.184 4.825 4.640 0.000 0.000 0.226 12 D C 1.476 177.812 176.300 0.059 0.000 1.146 12 D CA 0.502 54.576 54.000 0.124 0.000 0.830 12 D CB -0.449 40.408 40.800 0.095 0.000 0.958 12 D HN 0.165 nan 8.370 nan 0.000 0.501 13 A N 0.071 122.906 122.820 0.024 0.000 2.209 13 A HA 0.119 4.439 4.320 0.000 0.000 0.212 13 A C 1.818 179.315 177.584 -0.145 0.000 1.158 13 A CA 0.411 52.399 52.037 -0.082 0.000 0.742 13 A CB -0.348 18.559 19.000 -0.155 0.000 0.790 13 A HN 0.374 nan 8.150 nan 0.000 0.472 14 L N -0.655 120.525 121.223 -0.072 0.000 2.766 14 L HA 0.144 4.484 4.340 0.000 0.000 0.242 14 L C 0.007 176.928 176.870 0.084 0.000 1.136 14 L CA -0.297 54.520 54.840 -0.039 0.000 0.933 14 L CB 0.026 42.076 42.059 -0.015 0.000 1.241 14 L HN 0.212 nan 8.230 nan 0.000 0.522 15 E N 2.365 122.599 120.200 0.057 0.000 2.437 15 E HA 0.004 4.354 4.350 0.000 0.000 0.263 15 E C -1.734 174.800 176.600 -0.111 0.000 1.030 15 E CA -0.992 55.414 56.400 0.010 0.000 0.934 15 E CB 0.505 30.213 29.700 0.014 0.000 0.943 15 E HN 0.019 nan 8.360 nan 0.000 0.444 16 P HA 0.122 nan 4.420 nan 0.000 0.248 16 P C 0.241 177.421 177.300 -0.200 0.000 1.708 16 P CA 0.215 63.189 63.100 -0.210 0.000 1.062 16 P CB 0.217 31.792 31.700 -0.208 0.000 1.562 17 H N -0.653 118.506 119.070 0.148 0.000 2.337 17 H HA 0.175 4.732 4.556 0.000 0.000 0.311 17 H C 0.285 175.981 175.328 0.613 0.000 1.054 17 H CA 0.614 56.820 56.048 0.263 0.000 1.385 17 H CB -0.247 29.552 29.762 0.062 0.000 1.437 17 H HN 0.103 nan 8.280 nan 0.000 0.553 18 F N 3.334 123.489 119.950 0.342 0.000 2.420 18 F HA 0.165 4.692 4.527 0.000 0.000 0.342 18 F C 0.618 176.569 175.800 0.251 0.000 1.113 18 F CA -2.066 56.156 58.000 0.370 0.000 1.059 18 F CB 0.877 40.092 39.000 0.358 0.000 1.128 18 F HN 0.131 nan 8.300 nan 0.000 0.475 19 D N 2.829 123.456 120.400 0.377 0.000 2.341 19 D HA 0.072 4.712 4.640 0.000 0.000 0.245 19 D C 0.755 177.179 176.300 0.208 0.000 1.106 19 D CA -0.364 53.763 54.000 0.211 0.000 0.905 19 D CB 1.427 42.290 40.800 0.104 0.000 1.202 19 D HN 0.713 nan 8.370 nan 0.000 0.426 20 K N 1.294 121.782 120.400 0.147 0.000 2.057 20 K HA -0.292 4.028 4.320 0.000 0.000 0.207 20 K C 1.895 178.545 176.600 0.084 0.000 1.049 20 K CA 1.062 57.432 56.287 0.139 0.000 0.931 20 K CB -0.246 32.317 32.500 0.105 0.000 0.714 20 K HN 0.520 nan 8.250 nan 0.000 0.440 21 Q N 0.727 120.559 119.800 0.054 0.000 2.084 21 Q HA -0.132 4.208 4.340 0.000 0.000 0.202 21 Q C 1.619 177.642 176.000 0.038 0.000 0.978 21 Q CA 2.167 57.976 55.803 0.011 0.000 0.844 21 Q CB -0.081 28.665 28.738 0.013 0.000 0.898 21 Q HN 0.472 nan 8.270 nan 0.000 0.426 22 T N 0.839 115.462 114.554 0.115 0.000 2.812 22 T HA -0.082 4.268 4.350 0.000 0.000 0.264 22 T C 1.793 176.666 174.700 0.289 0.000 1.042 22 T CA 1.075 63.287 62.100 0.187 0.000 1.140 22 T CB -0.037 68.956 68.868 0.208 0.000 0.870 22 T HN 0.252 nan 8.240 nan 0.000 0.445 23 M N 1.240 121.018 119.600 0.296 0.000 2.149 23 M HA -0.085 4.395 4.480 0.000 0.000 0.261 23 M C 2.276 178.684 176.300 0.180 0.000 1.064 23 M CA 1.472 56.978 55.300 0.344 0.000 1.102 23 M CB -1.074 31.756 32.600 0.382 0.000 1.369 23 M HN 0.394 nan 8.290 nan 0.000 0.408 24 E N 0.632 120.747 120.200 -0.141 0.000 2.047 24 E HA -0.143 4.207 4.350 0.000 0.000 0.191 24 E C 2.026 178.543 176.600 -0.139 0.000 0.987 24 E CA 1.157 57.199 56.400 -0.597 0.000 0.799 24 E CB -0.018 29.155 29.700 -0.879 0.000 0.752 24 E HN 0.485 nan 8.360 nan 0.000 0.449 25 I N 0.120 120.681 120.570 -0.015 0.000 2.202 25 I HA -0.251 3.919 4.170 0.000 0.000 0.242 25 I C 2.573 178.819 176.117 0.215 0.000 1.091 25 I CA 1.498 62.826 61.300 0.047 0.000 1.368 25 I CB -0.535 37.498 38.000 0.054 0.000 1.058 25 I HN 0.312 nan 8.210 nan 0.000 0.410 26 H N -0.230 118.993 119.070 0.255 0.000 2.353 26 H HA -0.281 4.275 4.556 0.000 0.000 0.298 26 H C 2.466 178.094 175.328 0.500 0.000 1.103 26 H CA 1.982 58.288 56.048 0.430 0.000 1.293 26 H CB 0.093 30.215 29.762 0.600 0.000 1.372 26 H HN 0.380 nan 8.280 nan 0.000 0.501 27 H N -0.460 118.825 119.070 0.358 0.000 2.329 27 H HA -0.075 4.481 4.556 0.000 0.000 0.306 27 H C 2.273 177.689 175.328 0.148 0.000 1.062 27 H CA 1.866 58.036 56.048 0.205 0.000 1.364 27 H CB -0.088 29.542 29.762 -0.220 0.000 1.409 27 H HN 0.513 nan 8.280 nan 0.000 0.519 28 T N -1.295 113.267 114.554 0.013 0.000 3.023 28 T HA 0.035 4.385 4.350 0.000 0.000 0.266 28 T C 1.656 176.269 174.700 -0.144 0.000 1.093 28 T CA 0.403 62.438 62.100 -0.108 0.000 1.129 28 T CB 0.256 69.135 68.868 0.018 0.000 0.899 28 T HN 0.097 nan 8.240 nan 0.000 0.491 29 K N 0.294 120.611 120.400 -0.139 0.000 2.214 29 K HA 0.226 4.546 4.320 0.000 0.000 0.210 29 K C 2.399 178.771 176.600 -0.381 0.000 1.036 29 K CA 0.765 56.888 56.287 -0.275 0.000 0.958 29 K CB -0.684 31.596 32.500 -0.367 0.000 0.973 29 K HN 0.406 nan 8.250 nan 0.000 0.466 30 H N 0.258 119.172 119.070 -0.261 0.000 2.299 30 H HA -0.072 4.484 4.556 0.000 0.000 0.302 30 H C 2.212 177.162 175.328 -0.630 0.000 1.078 30 H CA 1.630 57.354 56.048 -0.539 0.000 1.323 30 H CB -0.296 29.095 29.762 -0.619 0.000 1.381 30 H HN 0.434 nan 8.280 nan 0.000 0.498 31 H N 0.502 119.438 119.070 -0.224 0.000 2.353 31 H HA -0.171 4.386 4.556 0.000 0.000 0.300 31 H C 2.512 177.768 175.328 -0.120 0.000 1.090 31 H CA 1.285 57.263 56.048 -0.117 0.000 1.327 31 H CB 0.427 30.339 29.762 0.251 0.000 1.383 31 H HN 0.183 nan 8.280 nan 0.000 0.508 32 Q N 0.253 119.979 119.800 -0.123 0.000 2.096 32 Q HA -0.121 4.219 4.340 0.000 0.000 0.204 32 Q C 2.233 178.152 176.000 -0.136 0.000 0.982 32 Q CA 2.348 58.043 55.803 -0.179 0.000 0.850 32 Q CB -0.408 28.209 28.738 -0.202 0.000 0.901 32 Q HN 0.348 nan 8.270 nan 0.000 0.422 33 T N -0.048 114.375 114.554 -0.218 0.000 2.746 33 T HA -0.133 4.217 4.350 0.000 0.000 0.267 33 T C 1.067 175.733 174.700 -0.057 0.000 1.039 33 T CA 1.427 63.409 62.100 -0.197 0.000 1.142 33 T CB -0.393 68.284 68.868 -0.319 0.000 0.866 33 T HN 0.336 nan 8.240 nan 0.000 0.444 34 Y N 0.969 121.289 120.300 0.033 0.000 2.224 34 Y HA -0.044 4.506 4.550 0.000 0.000 0.289 34 Y C 2.537 178.496 175.900 0.098 0.000 1.146 34 Y CA -0.430 57.718 58.100 0.081 0.000 1.182 34 Y CB -1.292 37.227 38.460 0.098 0.000 0.983 34 Y HN 0.030 nan 8.280 nan 0.000 0.524 35 V N 0.551 120.580 119.914 0.191 0.000 2.295 35 V HA -0.297 3.823 4.120 0.000 0.000 0.246 35 V C 2.076 178.199 176.094 0.049 0.000 1.049 35 V CA 2.025 64.348 62.300 0.038 0.000 1.024 35 V CB -0.610 31.136 31.823 -0.128 0.000 0.648 35 V HN 0.392 nan 8.190 nan 0.000 0.447 36 N N 0.903 119.614 118.700 0.018 0.000 2.069 36 N HA -0.148 4.593 4.740 0.000 0.000 0.191 36 N C 1.641 177.168 175.510 0.030 0.000 1.031 36 N CA 1.622 54.674 53.050 0.003 0.000 0.852 36 N CB -0.627 37.847 38.487 -0.022 0.000 1.018 36 N HN 0.457 nan 8.380 nan 0.000 0.423 37 N N 0.761 119.502 118.700 0.068 0.000 2.270 37 N HA 0.019 4.759 4.740 0.000 0.000 0.181 37 N C 1.598 177.160 175.510 0.087 0.000 1.016 37 N CA 0.858 53.955 53.050 0.079 0.000 0.870 37 N CB -0.334 38.221 38.487 0.114 0.000 0.979 37 N HN 0.227 nan 8.380 nan 0.000 0.431 38 A N 1.832 124.728 122.820 0.128 0.000 1.858 38 A HA -0.151 4.169 4.320 0.000 0.000 0.216 38 A C 2.064 179.649 177.584 0.002 0.000 1.190 38 A CA 1.404 53.517 52.037 0.128 0.000 0.617 38 A CB -0.614 18.571 19.000 0.310 0.000 0.827 38 A HN 0.203 nan 8.150 nan 0.000 0.443 39 N N 0.483 119.165 118.700 -0.031 0.000 2.094 39 N HA -0.166 4.575 4.740 0.000 0.000 0.191 39 N C 1.856 177.331 175.510 -0.059 0.000 1.023 39 N CA 1.716 54.706 53.050 -0.101 0.000 0.857 39 N CB -0.649 37.795 38.487 -0.072 0.000 1.013 39 N HN 0.486 nan 8.380 nan 0.000 0.426 40 A N 0.648 123.455 122.820 -0.020 0.000 1.972 40 A HA 0.014 4.334 4.320 0.000 0.000 0.219 40 A C 2.312 179.893 177.584 -0.004 0.000 1.169 40 A CA 1.933 53.965 52.037 -0.009 0.000 0.635 40 A CB -0.649 18.353 19.000 0.004 0.000 0.810 40 A HN 0.345 nan 8.150 nan 0.000 0.446 41 A N -0.534 122.287 122.820 0.002 0.000 1.970 41 A HA 0.144 4.464 4.320 0.000 0.000 0.216 41 A C 2.001 179.586 177.584 0.002 0.000 1.170 41 A CA 1.056 53.100 52.037 0.011 0.000 0.645 41 A CB -0.450 18.566 19.000 0.026 0.000 0.816 41 A HN 0.445 nan 8.150 nan 0.000 0.447 42 L N -0.130 121.073 121.223 -0.033 0.000 2.362 42 L HA -0.119 4.221 4.340 0.000 0.000 0.219 42 L C 2.223 179.080 176.870 -0.022 0.000 1.134 42 L CA 0.505 55.320 54.840 -0.042 0.000 0.807 42 L CB -0.422 41.543 42.059 -0.157 0.000 0.927 42 L HN 0.374 nan 8.230 nan 0.000 0.447 43 E N 0.300 120.487 120.200 -0.021 0.000 2.085 43 E HA -0.202 4.149 4.350 0.000 0.000 0.194 43 E C 2.165 178.766 176.600 0.002 0.000 0.994 43 E CA 1.803 58.195 56.400 -0.013 0.000 0.801 43 E CB -0.141 29.552 29.700 -0.011 0.000 0.743 43 E HN 0.552 nan 8.360 nan 0.000 0.453 44 S N -0.395 115.314 115.700 0.015 0.000 2.575 44 S HA 0.141 4.611 4.470 0.000 0.000 0.215 44 S C 1.034 175.661 174.600 0.045 0.000 0.966 44 S CA -0.127 58.088 58.200 0.025 0.000 0.911 44 S CB 0.035 63.251 63.200 0.027 0.000 0.780 44 S HN 0.047 nan 8.310 nan 0.000 0.514 45 L N 2.157 123.417 121.223 0.062 0.000 2.637 45 L HA 0.375 4.715 4.340 0.000 0.000 0.241 45 L C -1.920 174.993 176.870 0.071 0.000 1.398 45 L CA -1.762 53.151 54.840 0.122 0.000 0.895 45 L CB 1.476 43.687 42.059 0.253 0.000 1.183 45 L HN 0.014 nan 8.230 nan 0.000 0.497 46 P HA -0.207 nan 4.420 nan 0.000 0.218 46 P C 1.229 178.477 177.300 -0.085 0.000 1.149 46 P CA 1.098 64.180 63.100 -0.030 0.000 0.817 46 P CB 0.459 32.138 31.700 -0.036 0.000 0.785 47 E N -0.658 119.424 120.200 -0.197 0.000 2.171 47 E HA -0.183 4.167 4.350 0.000 0.000 0.197 47 E C 0.836 177.164 176.600 -0.453 0.000 0.997 47 E CA 1.082 57.236 56.400 -0.409 0.000 0.810 47 E CB -0.337 28.948 29.700 -0.691 0.000 0.738 47 E HN 0.216 nan 8.360 nan 0.000 0.467 48 F N -1.028 118.928 119.950 0.010 0.000 2.678 48 F HA 0.380 4.907 4.527 0.000 0.000 0.305 48 F C 1.770 177.578 175.800 0.014 0.000 1.090 48 F CA 0.250 58.264 58.000 0.024 0.000 1.272 48 F CB 0.213 39.232 39.000 0.031 0.000 1.060 48 F HN 0.029 nan 8.300 nan 0.000 0.576 49 A N 0.191 123.073 122.820 0.103 0.000 2.015 49 A HA -0.192 4.129 4.320 0.000 0.000 0.219 49 A C 1.979 179.590 177.584 0.044 0.000 1.163 49 A CA 1.943 53.990 52.037 0.017 0.000 0.646 49 A CB -0.512 18.477 19.000 -0.019 0.000 0.806 49 A HN 0.335 nan 8.150 nan 0.000 0.448 50 N N -0.875 117.871 118.700 0.078 0.000 2.254 50 N HA 0.165 4.905 4.740 0.000 0.000 0.190 50 N C 0.066 175.660 175.510 0.141 0.000 1.107 50 N CA -0.110 52.997 53.050 0.094 0.000 0.869 50 N CB -0.242 38.278 38.487 0.054 0.000 0.983 50 N HN 0.399 nan 8.380 nan 0.000 0.487 51 L N 1.714 123.045 121.223 0.181 0.000 2.426 51 L HA 0.270 4.610 4.340 0.000 0.000 0.271 51 L C -1.776 175.233 176.870 0.232 0.000 1.169 51 L CA -1.601 53.355 54.840 0.193 0.000 0.836 51 L CB 0.234 42.432 42.059 0.231 0.000 1.112 51 L HN 0.023 nan 8.230 nan 0.000 0.465 52 P HA -0.091 nan 4.420 nan 0.000 0.265 52 P C 0.690 178.047 177.300 0.095 0.000 1.187 52 P CA 0.044 63.217 63.100 0.121 0.000 0.766 52 P CB 0.740 32.482 31.700 0.070 0.000 0.820 53 V N 2.986 122.872 119.914 -0.046 0.000 2.469 53 V HA -0.272 3.848 4.120 0.000 0.000 0.251 53 V C 1.584 177.615 176.094 -0.105 0.000 1.064 53 V CA 2.138 64.317 62.300 -0.202 0.000 1.066 53 V CB -0.832 30.610 31.823 -0.635 0.000 0.667 53 V HN 0.500 nan 8.190 nan 0.000 0.461 54 E N -0.170 119.972 120.200 -0.096 0.000 2.204 54 E HA -0.147 4.204 4.350 0.000 0.000 0.194 54 E C 2.208 178.797 176.600 -0.019 0.000 0.989 54 E CA 1.194 57.552 56.400 -0.070 0.000 0.824 54 E CB -0.163 29.511 29.700 -0.043 0.000 0.756 54 E HN 0.605 nan 8.360 nan 0.000 0.477 55 E N 0.313 120.525 120.200 0.020 0.000 2.086 55 E HA -0.055 4.295 4.350 0.000 0.000 0.190 55 E C 1.996 178.624 176.600 0.047 0.000 0.975 55 E CA 0.239 56.665 56.400 0.044 0.000 0.813 55 E CB -0.369 29.375 29.700 0.074 0.000 0.768 55 E HN 0.196 nan 8.360 nan 0.000 0.457 56 L N 2.188 123.454 121.223 0.073 0.000 2.042 56 L HA -0.132 4.208 4.340 0.000 0.000 0.210 56 L C 2.215 179.071 176.870 -0.023 0.000 1.076 56 L CA 1.630 56.502 54.840 0.054 0.000 0.749 56 L CB -0.740 41.411 42.059 0.155 0.000 0.893 56 L HN 0.146 nan 8.230 nan 0.000 0.432 57 I N -2.562 117.993 120.570 -0.025 0.000 3.291 57 I HA -0.102 4.068 4.170 0.000 0.000 0.279 57 I C 1.946 178.025 176.117 -0.062 0.000 1.294 57 I CA 1.144 62.410 61.300 -0.056 0.000 1.428 57 I CB -0.712 37.240 38.000 -0.081 0.000 1.070 57 I HN 0.287 nan 8.210 nan 0.000 0.478 58 T N -2.265 112.263 114.554 -0.043 0.000 3.107 58 T HA 0.204 4.555 4.350 0.000 0.000 0.249 58 T C 1.239 175.921 174.700 -0.029 0.000 1.096 58 T CA -0.005 62.074 62.100 -0.035 0.000 1.012 58 T CB -0.104 68.754 68.868 -0.015 0.000 0.977 58 T HN 0.443 nan 8.240 nan 0.000 0.527 59 K N 0.412 120.784 120.400 -0.046 0.000 2.478 59 K HA 0.421 4.741 4.320 0.000 0.000 0.205 59 K C 1.298 177.826 176.600 -0.119 0.000 1.033 59 K CA -0.220 56.033 56.287 -0.057 0.000 1.091 59 K CB 0.247 32.729 32.500 -0.031 0.000 0.844 59 K HN 0.246 nan 8.250 nan 0.000 0.507 60 L N 1.207 122.366 121.223 -0.106 0.000 2.137 60 L HA -0.262 4.078 4.340 0.000 0.000 0.213 60 L C 1.200 178.013 176.870 -0.095 0.000 1.085 60 L CA 1.273 56.045 54.840 -0.114 0.000 0.760 60 L CB -0.269 41.746 42.059 -0.073 0.000 0.893 60 L HN 0.247 nan 8.230 nan 0.000 0.434 61 D N -0.538 119.825 120.400 -0.061 0.000 2.378 61 D HA -0.123 4.517 4.640 0.000 0.000 0.227 61 D C 1.914 178.199 176.300 -0.026 0.000 1.012 61 D CA 0.725 54.705 54.000 -0.034 0.000 0.905 61 D CB 0.092 40.882 40.800 -0.017 0.000 0.895 61 D HN 0.546 nan 8.370 nan 0.000 0.532 62 Q N -0.326 119.443 119.800 -0.052 0.000 2.384 62 Q HA 0.166 4.506 4.340 0.000 0.000 0.207 62 Q C 0.567 176.567 176.000 0.001 0.000 0.904 62 Q CA 0.045 55.851 55.803 0.005 0.000 0.933 62 Q CB 0.870 29.650 28.738 0.070 0.000 1.077 62 Q HN 0.249 nan 8.270 nan 0.000 0.522 63 L N 2.665 123.825 121.223 -0.106 0.000 2.418 63 L HA 0.303 4.643 4.340 0.000 0.000 0.265 63 L C -1.977 174.894 176.870 0.003 0.000 1.143 63 L CA -2.201 52.592 54.840 -0.080 0.000 0.809 63 L CB -0.239 41.721 42.059 -0.165 0.000 1.124 63 L HN -0.102 nan 8.230 nan 0.000 0.456 64 P HA -0.009 nan 4.420 nan 0.000 0.270 64 P C 0.113 177.424 177.300 0.018 0.000 1.223 64 P CA -0.186 62.936 63.100 0.036 0.000 0.785 64 P CB 0.805 32.534 31.700 0.049 0.000 0.923 65 A N 2.761 125.592 122.820 0.018 0.000 1.908 65 A HA -0.216 4.105 4.320 0.000 0.000 0.218 65 A C 1.564 179.156 177.584 0.014 0.000 1.181 65 A CA 2.095 54.140 52.037 0.013 0.000 0.627 65 A CB -1.399 17.609 19.000 0.014 0.000 0.818 65 A HN 0.650 nan 8.150 nan 0.000 0.445 66 D N -1.186 119.225 120.400 0.019 0.000 2.392 66 D HA -0.093 4.547 4.640 0.000 0.000 0.228 66 D C 1.219 177.532 176.300 0.021 0.000 1.003 66 D CA 0.908 54.920 54.000 0.020 0.000 0.917 66 D CB -0.028 40.785 40.800 0.022 0.000 0.890 66 D HN 0.322 nan 8.370 nan 0.000 0.532 67 K N -0.056 120.354 120.400 0.017 0.000 2.474 67 K HA 0.165 4.486 4.320 0.000 0.000 0.204 67 K C 1.790 178.390 176.600 -0.001 0.000 1.220 67 K CA -0.014 56.281 56.287 0.013 0.000 0.966 67 K CB 0.537 33.045 32.500 0.014 0.000 1.049 67 K HN 0.095 nan 8.250 nan 0.000 0.554 68 K N 0.648 121.044 120.400 -0.008 0.000 2.063 68 K HA -0.075 4.245 4.320 0.000 0.000 0.208 68 K C 1.768 178.365 176.600 -0.005 0.000 1.048 68 K CA 1.818 58.093 56.287 -0.020 0.000 0.928 68 K CB -0.019 32.471 32.500 -0.016 0.000 0.713 68 K HN -0.011 nan 8.250 nan 0.000 0.442 69 T N 0.606 115.167 114.554 0.011 0.000 2.937 69 T HA -0.046 4.304 4.350 0.000 0.000 0.260 69 T C 1.859 176.582 174.700 0.038 0.000 1.051 69 T CA 0.605 62.720 62.100 0.024 0.000 1.141 69 T CB 0.024 68.909 68.868 0.029 0.000 0.879 69 T HN 0.028 nan 8.240 nan 0.000 0.459 70 V N 1.314 121.252 119.914 0.040 0.000 2.407 70 V HA -0.041 4.079 4.120 0.000 0.000 0.248 70 V C 2.070 178.201 176.094 0.062 0.000 1.055 70 V CA 1.564 63.898 62.300 0.057 0.000 1.049 70 V CB -0.408 31.447 31.823 0.053 0.000 0.662 70 V HN 0.461 nan 8.190 nan 0.000 0.455 71 L N -0.452 120.797 121.223 0.043 0.000 2.162 71 L HA -0.006 4.334 4.340 0.000 0.000 0.205 71 L C 2.686 179.579 176.870 0.037 0.000 1.086 71 L CA 1.511 56.382 54.840 0.052 0.000 0.778 71 L CB -0.617 41.456 42.059 0.023 0.000 0.928 71 L HN 0.301 nan 8.230 nan 0.000 0.446 72 R N 0.711 121.220 120.500 0.015 0.000 2.115 72 R HA -0.227 4.113 4.340 0.000 0.000 0.239 72 R C 2.077 178.384 176.300 0.011 0.000 1.133 72 R CA 2.295 58.398 56.100 0.004 0.000 0.935 72 R CB -0.182 30.122 30.300 0.007 0.000 0.853 72 R HN 0.360 nan 8.270 nan 0.000 0.433 73 N N 0.353 119.074 118.700 0.034 0.000 2.106 73 N HA -0.121 4.619 4.740 0.000 0.000 0.188 73 N C 1.316 176.799 175.510 -0.045 0.000 1.029 73 N CA 1.484 54.554 53.050 0.032 0.000 0.848 73 N CB -0.425 38.118 38.487 0.094 0.000 1.007 73 N HN 0.399 nan 8.380 nan 0.000 0.423 74 N N 0.519 119.240 118.700 0.034 0.000 2.387 74 N HA 0.086 4.827 4.740 0.000 0.000 0.176 74 N C 1.627 177.210 175.510 0.123 0.000 1.022 74 N CA 0.601 53.700 53.050 0.083 0.000 0.883 74 N CB 0.030 38.635 38.487 0.198 0.000 1.019 74 N HN 0.143 nan 8.380 nan 0.000 0.435 75 A N 1.247 124.151 122.820 0.140 0.000 1.902 75 A HA 0.007 4.327 4.320 0.000 0.000 0.217 75 A C 2.342 179.930 177.584 0.007 0.000 1.181 75 A CA 1.887 54.016 52.037 0.155 0.000 0.623 75 A CB -1.179 17.922 19.000 0.167 0.000 0.818 75 A HN 0.330 nan 8.150 nan 0.000 0.443 76 G N -0.527 108.244 108.800 -0.049 0.000 2.440 76 G HA2 0.001 3.961 3.960 0.000 0.000 0.218 76 G HA3 0.001 3.961 3.960 0.000 0.000 0.218 76 G C 1.528 176.323 174.900 -0.175 0.000 1.154 76 G CA 1.315 46.341 45.100 -0.122 0.000 0.767 76 G HN 0.703 nan 8.290 nan 0.000 0.552 77 G N 0.034 108.682 108.800 -0.253 0.000 2.433 77 G HA2 -0.283 3.677 3.960 0.000 0.000 0.216 77 G HA3 -0.283 3.677 3.960 0.000 0.000 0.216 77 G C 1.623 176.535 174.900 0.021 0.000 1.186 77 G CA 1.444 46.303 45.100 -0.401 0.000 0.779 77 G HN 0.541 nan 8.290 nan 0.000 0.543 78 H N 1.435 120.501 119.070 -0.007 0.000 2.319 78 H HA 0.081 4.637 4.556 0.000 0.000 0.299 78 H C 2.658 177.958 175.328 -0.047 0.000 1.092 78 H CA 1.965 58.065 56.048 0.087 0.000 1.302 78 H CB -0.559 29.275 29.762 0.120 0.000 1.373 78 H HN 0.273 nan 8.280 nan 0.000 0.497 79 A N 0.577 123.239 122.820 -0.264 0.000 1.902 79 A HA -0.209 4.111 4.320 0.000 0.000 0.217 79 A C 2.311 179.705 177.584 -0.317 0.000 1.181 79 A CA 1.751 53.581 52.037 -0.346 0.000 0.623 79 A CB -0.455 18.381 19.000 -0.274 0.000 0.818 79 A HN 0.548 nan 8.150 nan 0.000 0.443 80 N N -0.545 117.942 118.700 -0.354 0.000 2.142 80 N HA -0.119 4.621 4.740 0.000 0.000 0.186 80 N C 1.532 176.673 175.510 -0.615 0.000 1.023 80 N CA 1.772 54.459 53.050 -0.605 0.000 0.852 80 N CB -0.638 37.202 38.487 -1.078 0.000 0.998 80 N HN 0.713 nan 8.380 nan 0.000 0.424 81 H N -0.028 118.733 119.070 -0.514 0.000 2.395 81 H HA 0.164 4.720 4.556 0.000 0.000 0.299 81 H C 2.123 177.017 175.328 -0.723 0.000 1.070 81 H CA 1.273 56.890 56.048 -0.719 0.000 1.356 81 H CB -0.114 29.101 29.762 -0.910 0.000 1.401 81 H HN 0.092 nan 8.280 nan 0.000 0.524 82 S N 0.341 115.916 115.700 -0.208 0.000 2.370 82 S HA -0.171 4.299 4.470 0.000 0.000 0.226 82 S C 2.167 176.766 174.600 -0.002 0.000 1.033 82 S CA 1.255 59.498 58.200 0.071 0.000 1.011 82 S CB -0.384 62.795 63.200 -0.035 0.000 0.852 82 S HN 0.338 nan 8.310 nan 0.000 0.457 83 L N 0.069 121.234 121.223 -0.097 0.000 2.027 83 L HA -0.066 4.274 4.340 0.000 0.000 0.206 83 L C 2.192 179.086 176.870 0.040 0.000 1.074 83 L CA 1.424 56.252 54.840 -0.021 0.000 0.745 83 L CB -0.321 41.719 42.059 -0.033 0.000 0.898 83 L HN 0.261 nan 8.230 nan 0.000 0.433 84 F N 0.017 119.816 119.950 -0.252 0.000 2.095 84 F HA -0.247 4.281 4.527 0.000 0.000 0.298 84 F C 1.897 177.718 175.800 0.034 0.000 1.104 84 F CA 1.650 59.544 58.000 -0.177 0.000 1.232 84 F CB -0.762 38.022 39.000 -0.361 0.000 0.987 84 F HN 0.149 nan 8.300 nan 0.000 0.475 85 W N 0.604 121.990 121.300 0.144 0.000 2.335 85 W HA -0.193 4.467 4.660 0.000 0.000 0.311 85 W C 2.435 178.985 176.519 0.051 0.000 1.213 85 W CA 1.011 58.395 57.345 0.065 0.000 1.274 85 W CB -0.630 28.880 29.460 0.083 0.000 1.148 85 W HN -0.140 nan 8.180 nan 0.000 0.498 86 K N -0.134 120.423 120.400 0.262 0.000 2.283 86 K HA -0.032 4.289 4.320 0.000 0.000 0.202 86 K C 2.057 178.731 176.600 0.123 0.000 1.048 86 K CA 1.079 57.466 56.287 0.165 0.000 0.948 86 K CB -0.514 32.062 32.500 0.127 0.000 0.742 86 K HN 0.203 nan 8.250 nan 0.000 0.458 87 G N 0.636 109.489 108.800 0.088 0.000 3.181 87 G HA2 0.129 4.089 3.960 0.000 0.000 0.219 87 G HA3 0.129 4.089 3.960 0.000 0.000 0.219 87 G C 0.047 174.916 174.900 -0.051 0.000 1.182 87 G CA -0.147 44.971 45.100 0.031 0.000 0.791 87 G HN 0.008 nan 8.290 nan 0.000 0.537 88 L N 0.266 121.479 121.223 -0.016 0.000 2.356 88 L HA 0.657 4.997 4.340 0.000 0.000 0.277 88 L C -0.317 176.506 176.870 -0.078 0.000 0.996 88 L CA -0.802 53.967 54.840 -0.119 0.000 0.822 88 L CB 2.382 44.353 42.059 -0.147 0.000 1.256 88 L HN -0.055 nan 8.230 nan 0.000 0.413 89 K N 3.065 123.343 120.400 -0.204 0.000 2.583 89 K HA 0.377 4.697 4.320 0.000 0.000 0.260 89 K C -1.479 175.000 176.600 -0.202 0.000 0.931 89 K CA -0.783 55.403 56.287 -0.169 0.000 0.849 89 K CB 2.333 34.808 32.500 -0.042 0.000 1.347 89 K HN 0.451 nan 8.250 nan 0.000 0.425 90 K N 0.418 120.709 120.400 -0.181 0.000 2.102 90 K HA 0.361 4.681 4.320 0.000 0.000 0.244 90 K C 0.617 177.174 176.600 -0.071 0.000 1.021 90 K CA 0.758 56.963 56.287 -0.137 0.000 0.913 90 K CB 0.801 33.247 32.500 -0.090 0.000 1.062 90 K HN 0.859 nan 8.250 nan 0.000 0.485 91 G N 0.653 109.426 108.800 -0.045 0.000 2.168 91 G HA2 -0.279 3.681 3.960 0.000 0.000 0.263 91 G HA3 -0.279 3.681 3.960 0.000 0.000 0.263 91 G C 0.169 175.073 174.900 0.007 0.000 0.977 91 G CA 0.813 45.906 45.100 -0.011 0.000 0.659 91 G HN 0.683 nan 8.290 nan 0.000 0.533 92 T N -0.839 113.722 114.554 0.013 0.000 2.913 92 T HA 0.683 5.033 4.350 0.000 0.000 0.287 92 T C 0.105 174.885 174.700 0.133 0.000 1.008 92 T CA 0.412 62.557 62.100 0.076 0.000 1.067 92 T CB 2.056 70.974 68.868 0.083 0.000 0.996 92 T HN 1.126 nan 8.240 nan 0.000 0.513 93 T N 0.913 115.542 114.554 0.124 0.000 2.881 93 T HA 0.514 4.864 4.350 0.000 0.000 0.290 93 T C -0.486 174.168 174.700 -0.078 0.000 1.000 93 T CA -1.037 61.087 62.100 0.040 0.000 0.978 93 T CB 1.305 70.159 68.868 -0.023 0.000 0.997 93 T HN 0.648 nan 8.240 nan 0.000 0.443 94 L N 3.706 124.674 121.223 -0.424 0.000 2.462 94 L HA 0.424 4.764 4.340 0.000 0.000 0.272 94 L C 0.208 176.845 176.870 -0.389 0.000 1.166 94 L CA 1.048 55.439 54.840 -0.749 0.000 0.880 94 L CB -0.372 40.875 42.059 -1.354 0.000 1.142 94 L HN 1.011 nan 8.230 nan 0.000 0.473 95 Q N 3.644 123.276 119.800 -0.280 0.000 2.832 95 Q HA 0.703 5.044 4.340 0.000 0.000 0.322 95 Q C 0.139 176.062 176.000 -0.128 0.000 0.842 95 Q CA -0.672 55.027 55.803 -0.173 0.000 0.780 95 Q CB 0.336 29.014 28.738 -0.101 0.000 1.411 95 Q HN 0.985 nan 8.270 nan 0.000 0.490 96 G N 0.953 109.704 108.800 -0.082 0.000 2.574 96 G HA2 -0.346 3.614 3.960 0.000 0.000 0.282 96 G HA3 -0.346 3.614 3.960 0.000 0.000 0.282 96 G C 0.073 174.947 174.900 -0.043 0.000 1.257 96 G CA 0.710 45.786 45.100 -0.040 0.000 0.956 96 G HN 0.813 nan 8.290 nan 0.000 0.560 97 D N -0.380 120.032 120.400 0.020 0.000 2.106 97 D HA -0.104 4.536 4.640 0.000 0.000 0.191 97 D C 2.535 178.793 176.300 -0.070 0.000 0.997 97 D CA 1.647 55.690 54.000 0.070 0.000 0.834 97 D CB -0.341 40.600 40.800 0.235 0.000 0.956 97 D HN 0.364 nan 8.370 nan 0.000 0.448 98 L N 1.179 122.296 121.223 -0.177 0.000 2.042 98 L HA -0.172 4.168 4.340 0.000 0.000 0.210 98 L C 2.098 178.713 176.870 -0.425 0.000 1.076 98 L CA 1.841 56.378 54.840 -0.505 0.000 0.749 98 L CB -0.601 41.263 42.059 -0.325 0.000 0.893 98 L HN -0.071 nan 8.230 nan 0.000 0.432 99 K N -0.806 119.401 120.400 -0.322 0.000 2.057 99 K HA -0.162 4.158 4.320 0.000 0.000 0.207 99 K C 1.961 178.424 176.600 -0.228 0.000 1.049 99 K CA 1.459 57.552 56.287 -0.323 0.000 0.931 99 K CB -0.247 32.086 32.500 -0.279 0.000 0.714 99 K HN 0.427 nan 8.250 nan 0.000 0.440 100 A N 0.878 123.601 122.820 -0.163 0.000 1.898 100 A HA -0.019 4.301 4.320 0.000 0.000 0.216 100 A C 2.336 179.864 177.584 -0.093 0.000 1.181 100 A CA 1.609 53.587 52.037 -0.099 0.000 0.620 100 A CB -0.809 18.161 19.000 -0.051 0.000 0.819 100 A HN 0.478 nan 8.150 nan 0.000 0.442 101 A N -0.084 122.651 122.820 -0.141 0.000 1.940 101 A HA -0.093 4.227 4.320 0.000 0.000 0.219 101 A C 2.090 179.608 177.584 -0.109 0.000 1.176 101 A CA 1.556 53.517 52.037 -0.126 0.000 0.631 101 A CB -0.557 18.265 19.000 -0.297 0.000 0.814 101 A HN 0.507 nan 8.150 nan 0.000 0.446 102 I N -0.949 119.524 120.570 -0.162 0.000 2.353 102 I HA -0.196 3.974 4.170 0.000 0.000 0.248 102 I C 2.438 178.614 176.117 0.099 0.000 1.119 102 I CA 1.273 62.555 61.300 -0.030 0.000 1.417 102 I CB -0.357 37.451 38.000 -0.321 0.000 1.078 102 I HN 0.426 nan 8.210 nan 0.000 0.421 103 E N 0.601 120.794 120.200 -0.012 0.000 2.047 103 E HA -0.237 4.113 4.350 0.000 0.000 0.191 103 E C 2.268 178.883 176.600 0.025 0.000 0.987 103 E CA 0.878 57.287 56.400 0.015 0.000 0.799 103 E CB -0.100 29.581 29.700 -0.032 0.000 0.752 103 E HN 0.281 nan 8.360 nan 0.000 0.449 104 R N 0.866 121.364 120.500 -0.005 0.000 2.094 104 R HA -0.199 4.141 4.340 0.000 0.000 0.239 104 R C 1.168 177.443 176.300 -0.041 0.000 1.137 104 R CA 2.050 58.140 56.100 -0.015 0.000 0.943 104 R CB -0.037 30.255 30.300 -0.015 0.000 0.850 104 R HN 0.116 nan 8.270 nan 0.000 0.433 105 D N -1.266 119.081 120.400 -0.088 0.000 2.305 105 D HA -0.035 4.605 4.640 0.000 0.000 0.206 105 D C 0.868 176.895 176.300 -0.455 0.000 0.974 105 D CA 0.874 54.703 54.000 -0.285 0.000 0.871 105 D CB 0.222 40.775 40.800 -0.411 0.000 0.947 105 D HN 0.258 nan 8.370 nan 0.000 0.516 106 F N -1.070 118.908 119.950 0.047 0.000 2.728 106 F HA 0.310 4.837 4.527 0.000 0.000 0.314 106 F C 1.940 177.775 175.800 0.058 0.000 1.094 106 F CA 0.231 58.284 58.000 0.088 0.000 1.217 106 F CB 1.057 40.159 39.000 0.169 0.000 1.056 106 F HN 0.015 nan 8.300 nan 0.000 0.577 107 G N 0.514 109.410 108.800 0.159 0.000 2.383 107 G HA2 -0.249 3.711 3.960 0.000 0.000 0.229 107 G HA3 -0.249 3.711 3.960 0.000 0.000 0.229 107 G C 0.360 175.307 174.900 0.079 0.000 1.089 107 G CA 0.271 45.428 45.100 0.095 0.000 0.640 107 G HN 0.768 nan 8.290 nan 0.000 0.510 108 S N -1.914 113.853 115.700 0.112 0.000 2.643 108 S HA 0.645 5.115 4.470 0.000 0.000 0.270 108 S C 0.768 175.405 174.600 0.062 0.000 1.166 108 S CA 0.319 58.550 58.200 0.051 0.000 0.815 108 S CB 1.497 64.707 63.200 0.017 0.000 1.139 108 S HN 1.017 nan 8.310 nan 0.000 0.472 109 V N 1.310 121.211 119.914 -0.021 0.000 2.343 109 V HA -0.131 3.990 4.120 0.000 0.000 0.247 109 V C 1.992 178.053 176.094 -0.054 0.000 1.051 109 V CA 2.277 64.546 62.300 -0.051 0.000 1.036 109 V CB -0.895 30.830 31.823 -0.164 0.000 0.654 109 V HN 0.882 nan 8.190 nan 0.000 0.451 110 D N 0.115 120.463 120.400 -0.087 0.000 2.178 110 D HA -0.114 4.526 4.640 0.000 0.000 0.202 110 D C 2.006 178.255 176.300 -0.086 0.000 0.974 110 D CA 0.948 54.873 54.000 -0.125 0.000 0.841 110 D CB -0.299 40.443 40.800 -0.096 0.000 0.953 110 D HN 0.396 nan 8.370 nan 0.000 0.478 111 N N 0.757 119.456 118.700 -0.001 0.000 2.106 111 N HA -0.138 4.602 4.740 0.000 0.000 0.188 111 N C 1.680 177.198 175.510 0.014 0.000 1.029 111 N CA 0.394 53.475 53.050 0.052 0.000 0.848 111 N CB -0.738 37.835 38.487 0.144 0.000 1.007 111 N HN 0.196 nan 8.380 nan 0.000 0.423 112 F N 2.333 122.174 119.950 -0.181 0.000 2.065 112 F HA -0.189 4.338 4.527 0.000 0.000 0.298 112 F C 1.971 177.588 175.800 -0.304 0.000 1.112 112 F CA 1.608 59.234 58.000 -0.623 0.000 1.212 112 F CB -0.356 38.148 39.000 -0.826 0.000 0.975 112 F HN -0.095 nan 8.300 nan 0.000 0.476 113 K N 0.425 120.360 120.400 -0.776 0.000 2.009 113 K HA -0.176 4.145 4.320 0.000 0.000 0.210 113 K C 2.395 178.846 176.600 -0.250 0.000 1.049 113 K CA 1.495 57.309 56.287 -0.788 0.000 0.929 113 K CB -0.812 31.203 32.500 -0.809 0.000 0.714 113 K HN 0.401 nan 8.250 nan 0.000 0.440 114 A N 1.527 124.250 122.820 -0.161 0.000 1.892 114 A HA -0.279 4.041 4.320 0.000 0.000 0.218 114 A C 2.073 179.651 177.584 -0.009 0.000 1.188 114 A CA 2.021 54.038 52.037 -0.035 0.000 0.631 114 A CB -0.579 18.409 19.000 -0.020 0.000 0.822 114 A HN 0.470 nan 8.150 nan 0.000 0.447 115 E N -1.693 118.483 120.200 -0.039 0.000 2.110 115 E HA -0.184 4.166 4.350 0.000 0.000 0.193 115 E C 1.718 178.335 176.600 0.028 0.000 0.988 115 E CA 1.154 57.572 56.400 0.031 0.000 0.804 115 E CB -0.229 29.548 29.700 0.128 0.000 0.745 115 E HN 0.636 nan 8.360 nan 0.000 0.458 116 F N 1.614 121.439 119.950 -0.208 0.000 2.146 116 F HA -0.076 4.451 4.527 0.000 0.000 0.298 116 F C 1.947 177.729 175.800 -0.030 0.000 1.096 116 F CA 1.518 59.452 58.000 -0.111 0.000 1.275 116 F CB 0.120 38.995 39.000 -0.207 0.000 1.008 116 F HN 0.003 nan 8.300 nan 0.000 0.480 117 E N 0.089 120.403 120.200 0.189 0.000 2.106 117 E HA -0.251 4.100 4.350 0.000 0.000 0.192 117 E C 2.116 178.689 176.600 -0.045 0.000 0.984 117 E CA 1.121 57.572 56.400 0.084 0.000 0.806 117 E CB -0.228 29.579 29.700 0.178 0.000 0.750 117 E HN 0.390 nan 8.360 nan 0.000 0.458 118 K N 1.062 121.447 120.400 -0.025 0.000 2.032 118 K HA -0.167 4.153 4.320 0.000 0.000 0.209 118 K C 2.151 178.703 176.600 -0.081 0.000 1.048 118 K CA 1.301 57.568 56.287 -0.034 0.000 0.927 118 K CB -0.109 32.391 32.500 -0.000 0.000 0.712 118 K HN 0.076 nan 8.250 nan 0.000 0.441 119 A N 0.912 123.652 122.820 -0.133 0.000 1.898 119 A HA -0.067 4.254 4.320 0.000 0.000 0.216 119 A C 2.317 179.752 177.584 -0.248 0.000 1.181 119 A CA 1.792 53.727 52.037 -0.171 0.000 0.620 119 A CB -0.765 18.113 19.000 -0.202 0.000 0.819 119 A HN 0.498 nan 8.150 nan 0.000 0.442 120 A N -0.228 122.366 122.820 -0.377 0.000 1.898 120 A HA 0.212 4.533 4.320 0.000 0.000 0.216 120 A C 2.473 179.914 177.584 -0.238 0.000 1.181 120 A CA 1.963 53.771 52.037 -0.382 0.000 0.620 120 A CB -0.920 17.802 19.000 -0.463 0.000 0.819 120 A HN 1.014 nan 8.150 nan 0.000 0.442 121 A N -0.915 121.802 122.820 -0.173 0.000 1.968 121 A HA 0.026 4.346 4.320 0.000 0.000 0.217 121 A C 2.316 179.854 177.584 -0.076 0.000 1.169 121 A CA 1.794 53.759 52.037 -0.119 0.000 0.638 121 A CB -0.560 18.393 19.000 -0.079 0.000 0.812 121 A HN 0.415 nan 8.150 nan 0.000 0.446 122 S N -0.722 114.939 115.700 -0.065 0.000 2.489 122 S HA 0.023 4.493 4.470 0.000 0.000 0.228 122 S C 1.146 175.749 174.600 0.006 0.000 0.995 122 S CA 0.149 58.338 58.200 -0.017 0.000 0.934 122 S CB -0.219 62.970 63.200 -0.018 0.000 0.771 122 S HN 0.538 nan 8.310 nan 0.000 0.522 123 R N 2.033 122.507 120.500 -0.043 0.000 2.457 123 R HA 0.085 4.425 4.340 0.000 0.000 0.335 123 R C -0.926 175.367 176.300 -0.011 0.000 1.003 123 R CA -0.359 55.719 56.100 -0.037 0.000 1.003 123 R CB -1.233 29.002 30.300 -0.108 0.000 0.950 123 R HN 0.093 nan 8.270 nan 0.000 0.428 124 F N 5.595 125.482 119.950 -0.104 0.000 2.424 124 F HA 0.499 5.026 4.527 0.000 0.000 0.356 124 F C 1.115 176.828 175.800 -0.145 0.000 1.110 124 F CA 1.308 59.244 58.000 -0.107 0.000 1.161 124 F CB 0.722 39.675 39.000 -0.080 0.000 1.115 124 F HN 0.894 nan 8.300 nan 0.000 0.507 125 G N 3.310 111.717 108.800 -0.654 0.000 2.527 125 G HA2 -0.164 3.796 3.960 0.000 0.000 0.227 125 G HA3 -0.164 3.796 3.960 0.000 0.000 0.227 125 G C -0.836 173.751 174.900 -0.522 0.000 1.291 125 G CA -0.472 44.302 45.100 -0.544 0.000 0.904 125 G HN 0.814 nan 8.290 nan 0.000 0.577 126 S N 0.372 115.676 115.700 -0.660 0.000 2.586 126 S HA 0.815 5.285 4.470 0.000 0.000 0.274 126 S C 0.720 174.875 174.600 -0.743 0.000 1.281 126 S CA 0.876 58.431 58.200 -1.075 0.000 1.035 126 S CB 1.181 63.178 63.200 -2.005 0.000 0.962 126 S HN 2.287 nan 8.310 nan 0.000 0.512 127 G N 0.514 108.927 108.800 -0.646 0.000 2.317 127 G HA2 0.412 4.372 3.960 0.000 0.000 0.293 127 G HA3 0.412 4.372 3.960 0.000 0.000 0.293 127 G C -2.623 172.170 174.900 -0.179 0.000 1.287 127 G CA -0.940 44.094 45.100 -0.110 0.000 0.850 127 G HN 0.550 nan 8.290 nan 0.000 0.515 128 W N -0.151 121.081 121.300 -0.114 0.000 2.936 128 W HA 0.759 5.419 4.660 0.000 0.000 0.338 128 W C 0.133 176.340 176.519 -0.520 0.000 1.121 128 W CA -0.210 56.882 57.345 -0.423 0.000 1.209 128 W CB 2.517 31.617 29.460 -0.601 0.000 1.420 128 W HN 0.930 nan 8.180 nan 0.000 0.516 129 A N 1.892 124.403 122.820 -0.516 0.000 2.317 129 A HA 0.889 5.209 4.320 0.000 0.000 0.327 129 A C -1.880 175.408 177.584 -0.494 0.000 1.178 129 A CA -0.490 51.222 52.037 -0.541 0.000 0.817 129 A CB 0.518 18.977 19.000 -0.901 0.000 1.189 129 A HN 0.652 nan 8.150 nan 0.000 0.489 130 W N 1.055 122.412 121.300 0.094 0.000 2.936 130 W HA 0.564 5.224 4.660 0.000 0.000 0.338 130 W C -0.749 176.071 176.519 0.502 0.000 1.121 130 W CA -0.630 56.908 57.345 0.322 0.000 1.209 130 W CB 1.870 31.429 29.460 0.164 0.000 1.420 130 W HN 0.545 nan 8.180 nan 0.000 0.516 131 L N 4.785 126.492 121.223 0.806 0.000 2.265 131 L HA 0.773 5.114 4.340 0.000 0.000 0.289 131 L C -0.471 176.674 176.870 0.458 0.000 1.033 131 L CA -0.803 54.426 54.840 0.649 0.000 0.814 131 L CB 0.429 42.826 42.059 0.564 0.000 1.203 131 L HN 0.315 nan 8.230 nan 0.000 0.423 132 V N 3.108 123.255 119.914 0.388 0.000 2.864 132 V HA 0.642 4.762 4.120 0.000 0.000 0.314 132 V C -0.856 175.403 176.094 0.275 0.000 1.073 132 V CA -1.032 61.425 62.300 0.262 0.000 0.956 132 V CB 1.835 33.759 31.823 0.169 0.000 1.023 132 V HN 0.752 nan 8.190 nan 0.000 0.435 133 L N 2.993 124.387 121.223 0.285 0.000 2.265 133 L HA 0.591 4.931 4.340 0.000 0.000 0.289 133 L C -0.053 176.934 176.870 0.195 0.000 1.033 133 L CA -0.041 54.965 54.840 0.277 0.000 0.814 133 L CB 0.825 43.091 42.059 0.346 0.000 1.203 133 L HN 0.792 nan 8.230 nan 0.000 0.423 134 K N 4.874 125.358 120.400 0.141 0.000 2.334 134 K HA 0.617 4.937 4.320 0.000 0.000 0.265 134 K C 0.750 177.389 176.600 0.066 0.000 1.039 134 K CA 0.039 56.382 56.287 0.092 0.000 0.920 134 K CB 1.144 33.688 32.500 0.074 0.000 1.160 134 K HN 0.884 nan 8.250 nan 0.000 0.451 135 G N 3.384 112.212 108.800 0.047 0.000 2.677 135 G HA2 -0.360 3.600 3.960 0.000 0.000 0.321 135 G HA3 -0.360 3.600 3.960 0.000 0.000 0.321 135 G C 0.369 175.286 174.900 0.029 0.000 1.181 135 G CA 0.581 45.695 45.100 0.023 0.000 0.965 135 G HN 0.679 nan 8.290 nan 0.000 0.548 136 D N 1.211 121.629 120.400 0.031 0.000 2.398 136 D HA 0.165 4.805 4.640 0.000 0.000 0.210 136 D C 0.941 177.281 176.300 0.066 0.000 1.094 136 D CA 0.421 54.446 54.000 0.041 0.000 0.839 136 D CB 0.700 41.514 40.800 0.022 0.000 0.963 136 D HN 0.420 nan 8.370 nan 0.000 0.506 137 K N 1.362 121.797 120.400 0.058 0.000 2.323 137 K HA 0.372 4.692 4.320 0.000 0.000 0.259 137 K C -0.511 176.128 176.600 0.065 0.000 0.947 137 K CA -0.515 55.792 56.287 0.034 0.000 0.819 137 K CB 1.566 34.063 32.500 -0.005 0.000 1.109 137 K HN -0.132 nan 8.250 nan 0.000 0.429 138 L N 3.043 124.294 121.223 0.047 0.000 2.371 138 L HA 0.512 4.852 4.340 0.000 0.000 0.272 138 L C 0.062 176.974 176.870 0.070 0.000 1.124 138 L CA -0.347 54.566 54.840 0.123 0.000 0.816 138 L CB 1.405 43.568 42.059 0.173 0.000 1.129 138 L HN 0.794 nan 8.230 nan 0.000 0.448 139 A N 2.790 125.777 122.820 0.278 0.000 2.566 139 A HA 0.781 5.101 4.320 0.000 0.000 0.292 139 A C -1.291 176.624 177.584 0.552 0.000 1.112 139 A CA -0.493 51.750 52.037 0.343 0.000 0.707 139 A CB 1.903 21.023 19.000 0.199 0.000 1.302 139 A HN 0.324 nan 8.150 nan 0.000 0.409 140 V N 1.292 121.541 119.914 0.557 0.000 2.417 140 V HA 0.634 4.754 4.120 0.000 0.000 0.291 140 V C -0.088 176.193 176.094 0.312 0.000 1.024 140 V CA -0.137 62.460 62.300 0.494 0.000 0.861 140 V CB 1.115 33.224 31.823 0.477 0.000 0.985 140 V HN 1.287 nan 8.190 nan 0.000 0.436 141 V N 2.280 122.376 119.914 0.302 0.000 3.160 141 V HA 1.026 5.146 4.120 0.000 0.000 0.310 141 V C -0.406 175.849 176.094 0.269 0.000 1.181 141 V CA -0.616 61.827 62.300 0.239 0.000 1.047 141 V CB 2.226 34.177 31.823 0.214 0.000 1.068 141 V HN 0.907 nan 8.190 nan 0.000 0.441 142 S N 0.376 116.213 115.700 0.228 0.000 2.595 142 S HA 0.945 5.415 4.470 0.000 0.000 0.281 142 S C -0.428 174.339 174.600 0.279 0.000 1.117 142 S CA -0.018 58.333 58.200 0.251 0.000 0.873 142 S CB 1.940 65.178 63.200 0.063 0.000 1.108 142 S HN 2.022 nan 8.310 nan 0.000 0.477 143 T N -1.168 113.604 114.554 0.364 0.000 2.906 143 T HA 0.850 5.200 4.350 0.000 0.000 0.295 143 T C -0.123 174.718 174.700 0.236 0.000 1.075 143 T CA -0.743 61.529 62.100 0.287 0.000 1.005 143 T CB 1.239 70.319 68.868 0.354 0.000 1.136 143 T HN 1.340 nan 8.240 nan 0.000 0.498 144 A N 2.310 125.222 122.820 0.154 0.000 2.316 144 A HA 0.702 5.022 4.320 0.000 0.000 0.284 144 A C 0.858 178.540 177.584 0.164 0.000 1.115 144 A CA -0.449 51.641 52.037 0.088 0.000 0.812 144 A CB -0.574 18.450 19.000 0.039 0.000 1.064 144 A HN 1.047 nan 8.150 nan 0.000 0.489 145 N N 0.075 118.822 118.700 0.077 0.000 1.188 145 N HA -0.187 4.553 4.740 0.000 0.000 0.128 145 N C 0.113 176.080 175.510 0.762 0.000 0.759 145 N CA 1.564 54.783 53.050 0.281 0.000 0.905 145 N CB -0.668 37.938 38.487 0.198 0.000 1.156 145 N HN 0.754 nan 8.380 nan 0.000 0.553 146 Q N 1.895 122.016 119.800 0.536 0.000 2.201 146 Q HA 0.241 4.581 4.340 0.000 0.000 0.217 146 Q C -0.810 175.261 176.000 0.119 0.000 0.860 146 Q CA 0.097 56.094 55.803 0.324 0.000 0.984 146 Q CB -0.238 28.505 28.738 0.009 0.000 1.095 146 Q HN 0.396 nan 8.270 nan 0.000 0.477 147 D N 1.002 121.499 120.400 0.162 0.000 2.382 147 D HA 0.101 4.741 4.640 0.000 0.000 0.240 147 D C -0.032 176.254 176.300 -0.023 0.000 1.146 147 D CA 0.398 54.429 54.000 0.052 0.000 0.897 147 D CB 0.954 41.796 40.800 0.071 0.000 1.197 147 D HN -0.066 nan 8.370 nan 0.000 0.432 148 S N 0.475 116.069 115.700 -0.176 0.000 2.548 148 S HA 0.492 4.962 4.470 0.000 0.000 0.286 148 S C -2.204 172.131 174.600 -0.442 0.000 1.098 148 S CA -1.651 56.280 58.200 -0.448 0.000 0.930 148 S CB 1.816 64.727 63.200 -0.481 0.000 1.070 148 S HN -0.022 nan 8.310 nan 0.000 0.480 149 P HA -0.018 nan 4.420 nan 0.000 0.219 149 P C 1.374 178.510 177.300 -0.274 0.000 1.146 149 P CA 0.885 63.734 63.100 -0.418 0.000 0.808 149 P CB -0.038 31.360 31.700 -0.503 0.000 0.779 150 L N -1.857 119.177 121.223 -0.314 0.000 2.187 150 L HA -0.163 4.177 4.340 0.000 0.000 0.213 150 L C 2.271 179.066 176.870 -0.124 0.000 1.100 150 L CA 1.454 56.186 54.840 -0.180 0.000 0.765 150 L CB -0.883 41.063 42.059 -0.188 0.000 0.904 150 L HN 0.034 nan 8.230 nan 0.000 0.437 151 M N -0.700 118.816 119.600 -0.140 0.000 2.630 151 M HA 0.133 4.613 4.480 0.000 0.000 0.254 151 M C 1.004 177.264 176.300 -0.066 0.000 1.092 151 M CA 0.632 55.877 55.300 -0.093 0.000 1.087 151 M CB -0.282 32.265 32.600 -0.089 0.000 1.453 151 M HN 0.348 nan 8.290 nan 0.000 0.509 152 G N 0.744 109.502 108.800 -0.070 0.000 2.663 152 G HA2 -0.199 3.761 3.960 0.000 0.000 0.686 152 G HA3 -0.199 3.761 3.960 0.000 0.000 0.686 152 G C -0.120 174.759 174.900 -0.036 0.000 1.288 152 G CA -0.245 44.828 45.100 -0.044 0.000 0.836 152 G HN 0.324 nan 8.290 nan 0.000 0.584 153 E N 0.012 120.200 120.200 -0.021 0.000 2.107 153 E HA 0.182 4.532 4.350 0.000 0.000 0.191 153 E C 2.862 179.458 176.600 -0.007 0.000 0.982 153 E CA 2.522 58.916 56.400 -0.010 0.000 0.809 153 E CB -0.360 29.339 29.700 -0.001 0.000 0.756 153 E HN 1.198 nan 8.360 nan 0.000 0.459 154 A N 0.409 123.225 122.820 -0.008 0.000 1.877 154 A HA -0.156 4.165 4.320 0.000 0.000 0.216 154 A C 2.234 179.815 177.584 -0.005 0.000 1.186 154 A CA 1.586 53.620 52.037 -0.004 0.000 0.620 154 A CB -0.592 18.405 19.000 -0.005 0.000 0.822 154 A HN 0.324 nan 8.150 nan 0.000 0.443 155 I N -0.274 120.289 120.570 -0.011 0.000 2.296 155 I HA -0.137 4.033 4.170 0.000 0.000 0.242 155 I C 2.724 178.838 176.117 -0.006 0.000 1.087 155 I CA 1.596 62.890 61.300 -0.011 0.000 1.393 155 I CB -0.251 37.737 38.000 -0.021 0.000 1.093 155 I HN 0.484 nan 8.210 nan 0.000 0.421 156 S N 0.049 115.740 115.700 -0.016 0.000 2.503 156 S HA 0.193 4.663 4.470 0.000 0.000 0.217 156 S C 1.711 176.317 174.600 0.011 0.000 0.999 156 S CA 0.501 58.696 58.200 -0.007 0.000 0.914 156 S CB 0.573 63.746 63.200 -0.046 0.000 0.782 156 S HN 0.621 nan 8.310 nan 0.000 0.520 157 G N 0.565 109.368 108.800 0.006 0.000 2.179 157 G HA2 0.003 3.963 3.960 0.000 0.000 0.260 157 G HA3 0.003 3.963 3.960 0.000 0.000 0.260 157 G C 0.199 175.111 174.900 0.020 0.000 0.977 157 G CA 0.056 45.167 45.100 0.017 0.000 0.641 157 G HN 1.461 nan 8.290 nan 0.000 0.533 158 A N -1.284 121.537 122.820 0.001 0.000 2.564 158 A HA 1.081 5.401 4.320 0.000 0.000 0.288 158 A C 0.049 177.608 177.584 -0.041 0.000 1.164 158 A CA 0.635 52.669 52.037 -0.004 0.000 0.712 158 A CB 1.375 20.379 19.000 0.007 0.000 1.303 158 A HN 2.030 nan 8.150 nan 0.000 0.418 159 S N -1.727 113.952 115.700 -0.035 0.000 2.672 159 S HA 0.931 5.401 4.470 0.000 0.000 0.271 159 S C -0.078 174.506 174.600 -0.026 0.000 1.171 159 S CA 0.076 58.248 58.200 -0.046 0.000 0.817 159 S CB 0.749 63.939 63.200 -0.015 0.000 1.150 159 S HN 2.871 nan 8.310 nan 0.000 0.478 160 G N -0.167 108.631 108.800 -0.004 0.000 2.570 160 G HA2 0.276 4.237 3.960 0.000 0.000 0.686 160 G HA3 0.276 4.237 3.960 0.000 0.000 0.686 160 G C -1.201 173.732 174.900 0.056 0.000 1.257 160 G CA -0.590 44.541 45.100 0.052 0.000 0.846 160 G HN 1.624 nan 8.290 nan 0.000 0.627 161 F N 2.757 122.696 119.950 -0.019 0.000 2.411 161 F HA 0.642 5.169 4.527 0.000 0.000 0.355 161 F C -1.872 173.939 175.800 0.019 0.000 1.117 161 F CA -2.576 55.409 58.000 -0.025 0.000 1.139 161 F CB 1.543 40.544 39.000 0.001 0.000 1.120 161 F HN 0.279 nan 8.300 nan 0.000 0.493 162 P HA 0.021 nan 4.420 nan 0.000 0.266 162 P C 0.485 177.532 177.300 -0.421 0.000 1.215 162 P CA 0.150 63.012 63.100 -0.396 0.000 0.763 162 P CB 0.563 32.006 31.700 -0.428 0.000 0.806 163 I N 2.444 123.016 120.570 0.003 0.000 2.628 163 I HA 0.178 4.348 4.170 0.000 0.000 0.255 163 I C 1.089 177.296 176.117 0.150 0.000 1.119 163 I CA 1.487 62.860 61.300 0.122 0.000 1.448 163 I CB -0.437 37.722 38.000 0.266 0.000 1.133 163 I HN 0.384 nan 8.210 nan 0.000 0.438 164 M N -0.042 119.699 119.600 0.236 0.000 2.643 164 M HA 0.541 5.022 4.480 0.000 0.000 0.276 164 M C -1.813 174.706 176.300 0.365 0.000 1.200 164 M CA -0.304 55.133 55.300 0.229 0.000 0.863 164 M CB 1.992 34.658 32.600 0.109 0.000 1.711 164 M HN 0.062 nan 8.290 nan 0.000 0.492 165 G N 2.009 110.983 108.800 0.290 0.000 2.720 165 G HA2 0.620 4.580 3.960 0.000 0.000 0.295 165 G HA3 0.620 4.580 3.960 0.000 0.000 0.295 165 G C -2.805 172.127 174.900 0.053 0.000 1.437 165 G CA -0.599 44.546 45.100 0.076 0.000 0.886 165 G HN 0.757 nan 8.290 nan 0.000 0.509 166 L N 1.065 122.153 121.223 -0.225 0.000 2.376 166 L HA 0.617 4.957 4.340 0.000 0.000 0.275 166 L C -0.935 175.461 176.870 -0.790 0.000 0.987 166 L CA -0.843 53.667 54.840 -0.548 0.000 0.828 166 L CB 1.923 43.462 42.059 -0.866 0.000 1.249 166 L HN 0.481 nan 8.230 nan 0.000 0.409 167 D N 3.299 122.897 120.400 -1.336 0.000 2.339 167 D HA 0.189 4.829 4.640 0.000 0.000 0.256 167 D C 0.609 176.417 176.300 -0.819 0.000 1.214 167 D CA 0.139 52.983 54.000 -1.925 0.000 0.877 167 D CB 1.193 40.644 40.800 -2.249 0.000 1.111 167 D HN 0.401 nan 8.370 nan 0.000 0.478 168 V N 1.607 121.116 119.914 -0.676 0.000 3.121 168 V HA 0.380 4.500 4.120 0.000 0.000 0.344 168 V C 0.206 176.157 176.094 -0.238 0.000 1.390 168 V CA -1.017 61.123 62.300 -0.267 0.000 1.177 168 V CB -1.143 30.529 31.823 -0.251 0.000 1.163 168 V HN 0.274 nan 8.190 nan 0.000 0.484 169 W N 1.650 122.532 121.300 -0.698 0.000 2.231 169 W HA 0.267 4.927 4.660 0.000 0.000 0.341 169 W C 1.581 177.574 176.519 -0.877 0.000 1.298 169 W CA 0.346 57.219 57.345 -0.787 0.000 1.266 169 W CB 0.315 29.053 29.460 -1.203 0.000 1.172 169 W HN 0.291 nan 8.180 nan 0.000 0.568 170 E N 0.614 120.419 120.200 -0.658 0.000 2.209 170 E HA -0.282 4.068 4.350 0.000 0.000 0.196 170 E C 1.974 178.126 176.600 -0.745 0.000 0.993 170 E CA 1.575 57.404 56.400 -0.952 0.000 0.819 170 E CB -0.246 29.041 29.700 -0.687 0.000 0.745 170 E HN 0.658 nan 8.360 nan 0.000 0.477 171 H N -0.765 118.048 119.070 -0.429 0.000 2.489 171 H HA 0.100 4.656 4.556 0.000 0.000 0.293 171 H C 1.856 176.889 175.328 -0.492 0.000 1.066 171 H CA 0.779 56.574 56.048 -0.421 0.000 1.305 171 H CB -0.022 29.406 29.762 -0.556 0.000 1.386 171 H HN 0.123 nan 8.280 nan 0.000 0.551 172 A N 1.042 123.581 122.820 -0.469 0.000 2.066 172 A HA -0.085 4.235 4.320 0.000 0.000 0.218 172 A C 1.457 178.811 177.584 -0.383 0.000 1.157 172 A CA 1.040 52.864 52.037 -0.354 0.000 0.670 172 A CB -0.574 18.222 19.000 -0.339 0.000 0.804 172 A HN 0.779 nan 8.150 nan 0.000 0.453 173 Y N -7.371 112.620 120.300 -0.514 0.000 2.648 173 Y HA 0.384 4.934 4.550 0.000 0.000 0.270 173 Y C 1.335 177.205 175.900 -0.050 0.000 1.043 173 Y CA -0.733 57.070 58.100 -0.495 0.000 1.238 173 Y CB -0.338 37.275 38.460 -1.411 0.000 1.385 173 Y HN 0.010 nan 8.280 nan 0.000 0.569 174 Y N 1.614 121.693 120.300 -0.369 0.000 2.242 174 Y HA -0.071 4.480 4.550 0.000 0.000 0.291 174 Y C 1.981 177.857 175.900 -0.040 0.000 1.137 174 Y CA 1.856 59.837 58.100 -0.197 0.000 1.181 174 Y CB -0.041 38.239 38.460 -0.300 0.000 0.989 174 Y HN 0.224 nan 8.280 nan 0.000 0.527 175 L N -0.240 121.011 121.223 0.046 0.000 2.083 175 L HA -0.227 4.113 4.340 0.000 0.000 0.209 175 L C 2.429 179.257 176.870 -0.071 0.000 1.083 175 L CA 1.862 56.707 54.840 0.008 0.000 0.752 175 L CB -0.391 41.687 42.059 0.032 0.000 0.899 175 L HN 0.114 nan 8.230 nan 0.000 0.433 176 K N -0.408 119.939 120.400 -0.088 0.000 2.202 176 K HA -0.002 4.318 4.320 0.000 0.000 0.201 176 K C 1.630 177.940 176.600 -0.483 0.000 1.051 176 K CA 0.732 56.826 56.287 -0.323 0.000 0.977 176 K CB 0.235 32.442 32.500 -0.488 0.000 0.792 176 K HN 0.110 nan 8.250 nan 0.000 0.469 177 F N 1.186 121.099 119.950 -0.062 0.000 2.720 177 F HA 0.209 4.737 4.527 0.000 0.000 0.301 177 F C 0.635 176.313 175.800 -0.204 0.000 1.103 177 F CA -0.568 57.397 58.000 -0.060 0.000 1.291 177 F CB 0.260 39.281 39.000 0.034 0.000 1.086 177 F HN -0.047 nan 8.300 nan 0.000 0.592 178 Q N 0.912 120.502 119.800 -0.350 0.000 1.922 178 Q HA -0.361 3.979 4.340 0.000 0.000 0.422 178 Q C 1.462 177.100 176.000 -0.604 0.000 0.813 178 Q CA 1.940 57.080 55.803 -1.106 0.000 0.816 178 Q CB -1.243 27.098 28.738 -0.662 0.000 3.720 178 Q HN 0.444 nan 8.270 nan 0.000 0.796 179 N N 1.006 119.555 118.700 -0.252 0.000 2.573 179 N HA -0.146 4.594 4.740 0.000 0.000 0.187 179 N C -0.119 175.454 175.510 0.104 0.000 1.107 179 N CA 1.072 54.191 53.050 0.116 0.000 0.918 179 N CB -0.115 38.436 38.487 0.107 0.000 0.966 179 N HN 0.351 nan 8.380 nan 0.000 0.448 180 R N 1.367 121.906 120.500 0.066 0.000 4.496 180 R HA 0.178 4.518 4.340 0.000 0.000 0.211 180 R C 1.277 177.520 176.300 -0.095 0.000 1.738 180 R CA -0.272 55.848 56.100 0.034 0.000 1.528 180 R CB 0.154 30.511 30.300 0.095 0.000 1.414 180 R HN 0.239 nan 8.270 nan 0.000 0.812 181 R N 1.587 121.937 120.500 -0.251 0.000 2.105 181 R HA -0.112 4.228 4.340 0.000 0.000 0.239 181 R C -0.884 175.187 176.300 -0.382 0.000 1.135 181 R CA 1.410 57.126 56.100 -0.640 0.000 0.967 181 R CB -0.516 29.413 30.300 -0.619 0.000 0.861 181 R HN 0.226 nan 8.270 nan 0.000 0.442 182 P HA -0.105 nan 4.420 nan 0.000 0.216 182 P C 0.291 177.530 177.300 -0.101 0.000 1.150 182 P CA 1.324 64.350 63.100 -0.124 0.000 0.837 182 P CB -0.030 31.639 31.700 -0.052 0.000 0.786 183 D N -1.812 118.550 120.400 -0.063 0.000 2.097 183 D HA -0.196 4.444 4.640 0.000 0.000 0.195 183 D C 1.849 178.051 176.300 -0.163 0.000 0.989 183 D CA 1.134 55.153 54.000 0.033 0.000 0.827 183 D CB -1.209 39.749 40.800 0.264 0.000 0.966 183 D HN 0.182 nan 8.370 nan 0.000 0.456 184 Y N 1.415 121.211 120.300 -0.840 0.000 2.114 184 Y HA -0.211 4.339 4.550 0.000 0.000 0.282 184 Y C 2.106 177.711 175.900 -0.492 0.000 1.165 184 Y CA 1.348 58.694 58.100 -1.257 0.000 1.148 184 Y CB -0.513 37.046 38.460 -1.501 0.000 0.972 184 Y HN -0.058 nan 8.280 nan 0.000 0.504 185 I N 0.127 120.407 120.570 -0.482 0.000 2.226 185 I HA -0.324 3.846 4.170 0.000 0.000 0.245 185 I C 2.345 178.281 176.117 -0.302 0.000 1.100 185 I CA 1.346 62.389 61.300 -0.427 0.000 1.374 185 I CB -0.384 37.455 38.000 -0.269 0.000 1.057 185 I HN 0.153 nan 8.210 nan 0.000 0.413 186 K N 0.498 120.829 120.400 -0.116 0.000 2.057 186 K HA -0.129 4.191 4.320 0.000 0.000 0.206 186 K C 1.929 178.557 176.600 0.047 0.000 1.050 186 K CA 1.098 57.422 56.287 0.062 0.000 0.935 186 K CB -0.387 32.192 32.500 0.133 0.000 0.715 186 K HN 0.286 nan 8.250 nan 0.000 0.439 187 E N 0.342 120.574 120.200 0.054 0.000 2.209 187 E HA -0.167 4.183 4.350 0.000 0.000 0.196 187 E C 1.756 178.359 176.600 0.004 0.000 0.993 187 E CA 0.515 57.010 56.400 0.159 0.000 0.819 187 E CB -0.292 29.658 29.700 0.416 0.000 0.745 187 E HN 0.211 nan 8.360 nan 0.000 0.477 188 F N 0.262 120.033 119.950 -0.297 0.000 2.126 188 F HA -0.209 4.318 4.527 0.000 0.000 0.299 188 F C 1.766 177.273 175.800 -0.488 0.000 1.096 188 F CA 1.387 59.099 58.000 -0.480 0.000 1.255 188 F CB -0.779 37.824 39.000 -0.661 0.000 0.997 188 F HN 0.024 nan 8.300 nan 0.000 0.479 189 W N 0.574 121.671 121.300 -0.339 0.000 2.359 189 W HA -0.226 4.434 4.660 0.000 0.000 0.275 189 W C 1.909 178.185 176.519 -0.405 0.000 1.217 189 W CA 0.626 57.733 57.345 -0.396 0.000 1.196 189 W CB -0.621 28.752 29.460 -0.145 0.000 1.129 189 W HN -0.006 nan 8.180 nan 0.000 0.566 190 N N -0.113 118.423 118.700 -0.274 0.000 2.463 190 N HA -0.061 4.679 4.740 0.000 0.000 0.181 190 N C 1.327 176.456 175.510 -0.635 0.000 1.078 190 N CA 1.484 54.236 53.050 -0.496 0.000 0.902 190 N CB 0.125 38.103 38.487 -0.848 0.000 0.970 190 N HN 0.246 nan 8.380 nan 0.000 0.451 191 V N -3.471 116.042 119.914 -0.667 0.000 3.337 191 V HA 0.304 4.424 4.120 0.000 0.000 0.307 191 V C 0.295 176.000 176.094 -0.648 0.000 1.505 191 V CA -0.398 61.520 62.300 -0.636 0.000 1.072 191 V CB -0.074 31.294 31.823 -0.758 0.000 0.929 191 V HN -0.247 nan 8.190 nan 0.000 0.455 192 V N 2.917 122.301 119.914 -0.883 0.000 2.529 192 V HA 0.200 4.320 4.120 0.000 0.000 0.292 192 V C 0.802 176.432 176.094 -0.773 0.000 1.028 192 V CA 0.330 62.019 62.300 -1.018 0.000 1.074 192 V CB 0.337 31.243 31.823 -1.528 0.000 0.958 192 V HN 0.583 nan 8.190 nan 0.000 0.481 193 N N 4.178 122.571 118.700 -0.511 0.000 2.605 193 N HA 0.090 4.830 4.740 0.000 0.000 0.258 193 N C 0.577 175.939 175.510 -0.248 0.000 1.156 193 N CA -0.097 52.784 53.050 -0.281 0.000 1.008 193 N CB 0.054 38.473 38.487 -0.112 0.000 1.354 193 N HN 0.742 nan 8.380 nan 0.000 0.509 194 W N 1.496 122.764 121.300 -0.054 0.000 2.425 194 W HA -0.078 4.582 4.660 0.000 0.000 0.277 194 W C 1.495 178.011 176.519 -0.005 0.000 1.231 194 W CA -0.158 57.164 57.345 -0.037 0.000 1.248 194 W CB 0.314 29.737 29.460 -0.061 0.000 1.117 194 W HN 0.395 nan 8.180 nan 0.000 0.568 195 D N 0.246 120.762 120.400 0.193 0.000 2.104 195 D HA -0.222 4.419 4.640 0.000 0.000 0.194 195 D C 1.816 178.193 176.300 0.129 0.000 0.994 195 D CA 1.723 55.805 54.000 0.137 0.000 0.830 195 D CB -0.475 40.380 40.800 0.092 0.000 0.959 195 D HN 0.173 nan 8.370 nan 0.000 0.452 196 E N 0.513 120.772 120.200 0.099 0.000 2.107 196 E HA 0.001 4.351 4.350 0.000 0.000 0.191 196 E C 1.873 178.555 176.600 0.136 0.000 0.982 196 E CA 1.124 57.584 56.400 0.102 0.000 0.809 196 E CB -0.223 29.521 29.700 0.074 0.000 0.756 196 E HN 0.148 nan 8.360 nan 0.000 0.459 197 A N 0.917 123.820 122.820 0.137 0.000 1.877 197 A HA -0.074 4.246 4.320 0.000 0.000 0.216 197 A C 2.452 180.201 177.584 0.275 0.000 1.186 197 A CA 2.071 54.227 52.037 0.197 0.000 0.620 197 A CB -1.098 18.025 19.000 0.204 0.000 0.822 197 A HN 0.380 nan 8.150 nan 0.000 0.443 198 A N -0.163 122.817 122.820 0.267 0.000 1.902 198 A HA 0.138 4.459 4.320 0.000 0.000 0.217 198 A C 2.507 180.255 177.584 0.274 0.000 1.181 198 A CA 2.176 54.373 52.037 0.267 0.000 0.623 198 A CB -1.028 18.087 19.000 0.192 0.000 0.818 198 A HN 1.088 nan 8.150 nan 0.000 0.443 199 A N -0.233 122.710 122.820 0.205 0.000 1.902 199 A HA -0.171 4.150 4.320 0.000 0.000 0.217 199 A C 2.259 179.959 177.584 0.193 0.000 1.181 199 A CA 1.562 53.699 52.037 0.167 0.000 0.623 199 A CB -0.448 18.631 19.000 0.130 0.000 0.818 199 A HN 0.565 nan 8.150 nan 0.000 0.443 200 R N -2.059 118.587 120.500 0.243 0.000 2.075 200 R HA -0.073 4.267 4.340 0.000 0.000 0.232 200 R C 2.026 178.561 176.300 0.391 0.000 1.126 200 R CA 1.466 57.760 56.100 0.323 0.000 0.963 200 R CB -0.517 29.964 30.300 0.302 0.000 0.858 200 R HN 0.575 nan 8.270 nan 0.000 0.435 201 F N 1.764 121.848 119.950 0.222 0.000 2.095 201 F HA -0.190 4.337 4.527 0.000 0.000 0.298 201 F C 2.279 178.149 175.800 0.116 0.000 1.104 201 F CA 1.372 59.484 58.000 0.186 0.000 1.232 201 F CB -0.488 38.600 39.000 0.146 0.000 0.987 201 F HN -0.007 nan 8.300 nan 0.000 0.475 202 A N 0.268 123.138 122.820 0.083 0.000 1.948 202 A HA -0.132 4.188 4.320 0.000 0.000 0.220 202 A C 2.379 179.891 177.584 -0.121 0.000 1.177 202 A CA 2.141 54.145 52.037 -0.054 0.000 0.636 202 A CB -1.549 17.487 19.000 0.060 0.000 0.815 202 A HN 0.538 nan 8.150 nan 0.000 0.449 203 A N -2.366 120.420 122.820 -0.058 0.000 1.975 203 A HA 0.161 4.481 4.320 0.000 0.000 0.215 203 A C 1.462 178.917 177.584 -0.215 0.000 1.170 203 A CA 1.516 53.495 52.037 -0.096 0.000 0.656 203 A CB -0.188 18.792 19.000 -0.033 0.000 0.821 203 A HN 0.498 nan 8.150 nan 0.000 0.449 204 K N -2.955 117.286 120.400 -0.265 0.000 3.606 204 K HA -0.218 4.102 4.320 0.000 0.000 0.289 204 K C -0.177 175.912 176.600 -0.852 0.000 1.221 204 K CA 1.952 57.994 56.287 -0.409 0.000 1.028 204 K CB -0.980 31.333 32.500 -0.311 0.000 1.299 204 K HN 0.537 nan 8.250 nan 0.000 0.454 205 K N 0.000 119.873 120.400 -0.879 0.000 2.780 205 K HA 0.000 4.320 4.320 0.000 0.000 0.191 205 K CA 0.000 55.719 56.287 -0.947 0.000 0.838 205 K CB 0.000 32.235 32.500 -0.442 0.000 1.064 205 K HN 0.000 nan 8.250 nan 0.000 0.543