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 1d5n_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 0.000 174.606 174.600 0.009 0.000 1.055 1 S CA 0.000 58.139 58.200 -0.103 0.000 1.107 1 S CB 0.000 63.182 63.200 -0.030 0.000 0.593 2 Y N 2.448 122.751 120.300 0.006 0.000 2.304 2 Y HA 0.497 5.047 4.550 0.000 0.000 0.328 2 Y C 1.249 177.110 175.900 -0.066 0.000 1.123 2 Y CA -0.561 57.528 58.100 -0.017 0.000 1.218 2 Y CB 1.268 39.632 38.460 -0.160 0.000 1.207 2 Y HN 0.498 nan 8.280 nan 0.000 0.495 3 T N 4.741 119.395 114.554 0.167 0.000 2.824 3 T HA 0.306 4.656 4.350 0.000 0.000 0.280 3 T C -0.633 174.094 174.700 0.044 0.000 0.995 3 T CA -0.686 61.460 62.100 0.076 0.000 1.009 3 T CB 0.950 69.876 68.868 0.096 0.000 0.955 3 T HN 0.394 nan 8.240 nan 0.000 0.452 4 L N 7.294 128.491 121.223 -0.043 0.000 2.433 4 L HA 0.325 4.665 4.340 0.000 0.000 0.275 4 L C -1.891 175.003 176.870 0.040 0.000 1.128 4 L CA -1.301 53.471 54.840 -0.114 0.000 0.875 4 L CB -0.112 41.821 42.059 -0.210 0.000 1.171 4 L HN 0.372 nan 8.230 nan 0.000 0.463 5 P HA 0.129 nan 4.420 nan 0.000 0.272 5 P C -0.564 176.848 177.300 0.187 0.000 1.230 5 P CA -0.416 62.797 63.100 0.188 0.000 0.788 5 P CB 0.816 32.674 31.700 0.264 0.000 0.949 6 S N 0.361 116.097 115.700 0.060 0.000 2.601 6 S HA 0.286 4.756 4.470 0.000 0.000 0.271 6 S C 0.521 174.966 174.600 -0.258 0.000 1.305 6 S CA -0.576 57.589 58.200 -0.059 0.000 1.022 6 S CB -0.017 63.139 63.200 -0.073 0.000 0.940 6 S HN 0.271 nan 8.310 nan 0.000 0.525 7 L N 3.269 124.160 121.223 -0.553 0.000 2.452 7 L HA 0.212 4.552 4.340 0.000 0.000 0.267 7 L C -1.400 175.090 176.870 -0.634 0.000 1.188 7 L CA -1.414 52.970 54.840 -0.760 0.000 0.821 7 L CB 0.247 41.750 42.059 -0.927 0.000 1.102 7 L HN 0.520 nan 8.230 nan 0.000 0.470 8 P HA 0.059 nan 4.420 nan 0.000 0.253 8 P C -1.329 175.699 177.300 -0.455 0.000 1.260 8 P CA 0.567 63.353 63.100 -0.524 0.000 0.800 8 P CB 0.093 31.602 31.700 -0.318 0.000 1.162 9 Y N -3.747 116.480 120.300 -0.122 0.000 2.788 9 Y HA 0.705 5.255 4.550 0.000 0.000 0.335 9 Y C -0.464 175.317 175.900 -0.198 0.000 1.287 9 Y CA -2.844 55.187 58.100 -0.115 0.000 1.068 9 Y CB -0.134 38.289 38.460 -0.061 0.000 1.340 9 Y HN -0.178 nan 8.280 nan 0.000 0.449 10 A N -0.000 122.879 122.820 0.099 0.000 2.346 10 A HA 0.352 4.672 4.320 0.000 0.000 0.252 10 A C -0.084 177.536 177.584 0.060 0.000 1.089 10 A CA -0.235 51.768 52.037 -0.056 0.000 0.797 10 A CB -0.296 18.699 19.000 -0.008 0.000 1.047 10 A HN 0.781 nan 8.150 nan 0.000 0.494 11 Y N 0.241 120.602 120.300 0.101 0.000 2.333 11 Y HA -0.120 4.430 4.550 0.000 0.000 0.290 11 Y C 1.700 177.665 175.900 0.110 0.000 1.144 11 Y CA 1.764 59.930 58.100 0.109 0.000 1.228 11 Y CB -0.243 38.260 38.460 0.072 0.000 0.985 11 Y HN 0.768 nan 8.280 nan 0.000 0.542 12 D N -1.393 119.132 120.400 0.208 0.000 2.342 12 D HA 0.168 4.808 4.640 0.000 0.000 0.221 12 D C 1.607 177.947 176.300 0.066 0.000 1.101 12 D CA 0.553 54.631 54.000 0.131 0.000 0.837 12 D CB -0.426 40.433 40.800 0.099 0.000 0.938 12 D HN 0.125 nan 8.370 nan 0.000 0.508 13 A N 0.228 123.073 122.820 0.042 0.000 2.119 13 A HA 0.098 4.418 4.320 0.000 0.000 0.217 13 A C 1.896 179.403 177.584 -0.128 0.000 1.153 13 A CA 0.479 52.482 52.037 -0.056 0.000 0.692 13 A CB -0.425 18.521 19.000 -0.089 0.000 0.799 13 A HN 0.363 nan 8.150 nan 0.000 0.458 14 L N -0.350 120.821 121.223 -0.088 0.000 2.640 14 L HA 0.145 4.485 4.340 0.000 0.000 0.230 14 L C 0.122 177.017 176.870 0.042 0.000 1.123 14 L CA -0.325 54.479 54.840 -0.060 0.000 0.900 14 L CB -0.068 41.958 42.059 -0.055 0.000 1.146 14 L HN 0.227 nan 8.230 nan 0.000 0.484 15 E N 2.172 122.383 120.200 0.018 0.000 2.404 15 E HA 0.048 4.398 4.350 0.000 0.000 0.261 15 E C -1.649 174.828 176.600 -0.205 0.000 1.074 15 E CA -1.213 55.167 56.400 -0.034 0.000 0.917 15 E CB 0.764 30.461 29.700 -0.005 0.000 0.965 15 E HN -0.024 nan 8.360 nan 0.000 0.433 16 P HA 0.073 nan 4.420 nan 0.000 0.258 16 P C 0.391 177.568 177.300 -0.205 0.000 1.416 16 P CA 0.380 63.328 63.100 -0.253 0.000 0.927 16 P CB 0.229 31.799 31.700 -0.216 0.000 1.444 17 H N -0.535 118.622 119.070 0.146 0.000 2.306 17 H HA 0.147 4.703 4.556 0.000 0.000 0.307 17 H C 0.285 175.979 175.328 0.610 0.000 1.061 17 H CA 0.699 56.900 56.048 0.254 0.000 1.359 17 H CB -0.348 29.431 29.762 0.028 0.000 1.407 17 H HN 0.099 nan 8.280 nan 0.000 0.517 18 F N 3.375 123.522 119.950 0.327 0.000 2.444 18 F HA 0.158 4.685 4.527 0.000 0.000 0.342 18 F C 0.363 176.307 175.800 0.240 0.000 1.121 18 F CA -2.215 56.002 58.000 0.362 0.000 0.997 18 F CB 0.877 40.084 39.000 0.345 0.000 1.130 18 F HN 0.105 nan 8.300 nan 0.000 0.454 19 D N 3.283 123.901 120.400 0.363 0.000 2.424 19 D HA 0.003 4.643 4.640 0.000 0.000 0.244 19 D C 0.821 177.245 176.300 0.206 0.000 1.134 19 D CA -0.239 53.883 54.000 0.203 0.000 0.881 19 D CB 1.251 42.114 40.800 0.104 0.000 1.191 19 D HN 0.733 nan 8.370 nan 0.000 0.445 20 K N 1.762 122.257 120.400 0.159 0.000 2.147 20 K HA -0.286 4.034 4.320 0.000 0.000 0.205 20 K C 1.878 178.540 176.600 0.103 0.000 1.049 20 K CA 0.991 57.377 56.287 0.166 0.000 0.936 20 K CB -0.205 32.384 32.500 0.149 0.000 0.722 20 K HN 0.551 nan 8.250 nan 0.000 0.446 21 Q N 1.076 120.917 119.800 0.069 0.000 2.061 21 Q HA -0.147 4.193 4.340 0.000 0.000 0.204 21 Q C 1.685 177.705 176.000 0.032 0.000 0.984 21 Q CA 2.339 58.158 55.803 0.025 0.000 0.846 21 Q CB -0.177 28.575 28.738 0.023 0.000 0.902 21 Q HN 0.406 nan 8.270 nan 0.000 0.421 22 T N 1.056 115.664 114.554 0.089 0.000 2.746 22 T HA -0.125 4.225 4.350 0.000 0.000 0.267 22 T C 1.806 176.638 174.700 0.219 0.000 1.039 22 T CA 1.367 63.547 62.100 0.134 0.000 1.142 22 T CB -0.089 68.862 68.868 0.138 0.000 0.866 22 T HN 0.275 nan 8.240 nan 0.000 0.444 23 M N 1.117 120.859 119.600 0.237 0.000 2.106 23 M HA -0.098 4.382 4.480 0.000 0.000 0.259 23 M C 2.259 178.561 176.300 0.004 0.000 1.068 23 M CA 1.487 56.956 55.300 0.282 0.000 1.100 23 M CB -1.069 31.744 32.600 0.355 0.000 1.351 23 M HN 0.400 nan 8.290 nan 0.000 0.404 24 E N 0.388 120.388 120.200 -0.333 0.000 2.046 24 E HA -0.126 4.224 4.350 0.000 0.000 0.190 24 E C 2.071 178.513 176.600 -0.263 0.000 0.982 24 E CA 0.908 56.814 56.400 -0.824 0.000 0.800 24 E CB 0.050 29.244 29.700 -0.844 0.000 0.756 24 E HN 0.470 nan 8.360 nan 0.000 0.449 25 I N 0.160 120.693 120.570 -0.062 0.000 2.252 25 I HA -0.248 3.922 4.170 0.000 0.000 0.245 25 I C 2.538 178.798 176.117 0.239 0.000 1.102 25 I CA 1.250 62.580 61.300 0.049 0.000 1.385 25 I CB -0.452 37.590 38.000 0.070 0.000 1.064 25 I HN 0.296 nan 8.210 nan 0.000 0.414 26 H N -0.281 118.920 119.070 0.217 0.000 2.352 26 H HA -0.264 4.292 4.556 0.000 0.000 0.299 26 H C 2.431 178.037 175.328 0.464 0.000 1.097 26 H CA 1.889 58.163 56.048 0.376 0.000 1.311 26 H CB 0.116 30.200 29.762 0.538 0.000 1.377 26 H HN 0.393 nan 8.280 nan 0.000 0.504 27 H N -0.460 118.759 119.070 0.249 0.000 2.294 27 H HA -0.088 4.468 4.556 0.000 0.000 0.306 27 H C 2.288 177.678 175.328 0.102 0.000 1.065 27 H CA 1.792 57.902 56.048 0.103 0.000 1.343 27 H CB -0.005 29.607 29.762 -0.251 0.000 1.396 27 H HN 0.489 nan 8.280 nan 0.000 0.506 28 T N -1.195 113.298 114.554 -0.103 0.000 3.035 28 T HA -0.002 4.348 4.350 0.000 0.000 0.268 28 T C 1.545 176.158 174.700 -0.145 0.000 1.109 28 T CA 0.593 62.582 62.100 -0.184 0.000 1.119 28 T CB 0.199 69.014 68.868 -0.089 0.000 0.900 28 T HN 0.152 nan 8.240 nan 0.000 0.503 29 K N 0.130 120.470 120.400 -0.101 0.000 2.313 29 K HA 0.239 4.559 4.320 0.000 0.000 0.215 29 K C 2.363 178.792 176.600 -0.286 0.000 1.109 29 K CA 0.628 56.794 56.287 -0.201 0.000 0.895 29 K CB -0.649 31.699 32.500 -0.253 0.000 1.234 29 K HN 0.402 nan 8.250 nan 0.000 0.463 30 H N 0.461 119.423 119.070 -0.179 0.000 2.299 30 H HA -0.079 4.477 4.556 0.000 0.000 0.302 30 H C 2.194 177.305 175.328 -0.363 0.000 1.078 30 H CA 1.699 57.521 56.048 -0.376 0.000 1.323 30 H CB -0.198 29.315 29.762 -0.415 0.000 1.381 30 H HN 0.416 nan 8.280 nan 0.000 0.498 31 H N 0.491 119.544 119.070 -0.028 0.000 2.353 31 H HA -0.167 4.389 4.556 0.000 0.000 0.300 31 H C 2.559 177.889 175.328 0.003 0.000 1.090 31 H CA 1.177 57.278 56.048 0.089 0.000 1.327 31 H CB 0.419 30.404 29.762 0.372 0.000 1.383 31 H HN 0.185 nan 8.280 nan 0.000 0.508 32 Q N 0.213 119.995 119.800 -0.029 0.000 2.096 32 Q HA -0.132 4.208 4.340 0.000 0.000 0.204 32 Q C 2.207 178.145 176.000 -0.104 0.000 0.982 32 Q CA 2.435 58.160 55.803 -0.129 0.000 0.850 32 Q CB -0.447 28.189 28.738 -0.170 0.000 0.901 32 Q HN 0.333 nan 8.270 nan 0.000 0.422 33 T N -0.149 114.296 114.554 -0.182 0.000 2.777 33 T HA -0.115 4.235 4.350 0.000 0.000 0.266 33 T C 1.089 175.728 174.700 -0.102 0.000 1.040 33 T CA 1.342 63.321 62.100 -0.203 0.000 1.141 33 T CB -0.393 68.272 68.868 -0.339 0.000 0.868 33 T HN 0.337 nan 8.240 nan 0.000 0.444 34 Y N 0.996 121.316 120.300 0.034 0.000 2.181 34 Y HA -0.073 4.477 4.550 0.000 0.000 0.288 34 Y C 2.540 178.492 175.900 0.087 0.000 1.146 34 Y CA -0.117 58.030 58.100 0.079 0.000 1.164 34 Y CB -1.177 37.352 38.460 0.114 0.000 0.982 34 Y HN 0.017 nan 8.280 nan 0.000 0.515 35 V N 0.450 120.480 119.914 0.192 0.000 2.295 35 V HA -0.293 3.827 4.120 0.000 0.000 0.246 35 V C 2.049 178.176 176.094 0.056 0.000 1.049 35 V CA 1.994 64.317 62.300 0.038 0.000 1.024 35 V CB -0.582 31.168 31.823 -0.123 0.000 0.648 35 V HN 0.418 nan 8.190 nan 0.000 0.447 36 N N 0.821 119.534 118.700 0.021 0.000 2.084 36 N HA -0.140 4.601 4.740 0.000 0.000 0.190 36 N C 1.656 177.186 175.510 0.032 0.000 1.030 36 N CA 1.533 54.586 53.050 0.005 0.000 0.849 36 N CB -0.613 37.858 38.487 -0.026 0.000 1.012 36 N HN 0.441 nan 8.380 nan 0.000 0.423 37 N N 0.773 119.509 118.700 0.059 0.000 2.244 37 N HA -0.011 4.729 4.740 0.000 0.000 0.183 37 N C 1.535 177.105 175.510 0.099 0.000 1.016 37 N CA 0.900 53.995 53.050 0.076 0.000 0.866 37 N CB -0.275 38.270 38.487 0.097 0.000 0.980 37 N HN 0.243 nan 8.380 nan 0.000 0.430 38 A N 1.319 124.229 122.820 0.150 0.000 1.872 38 A HA -0.071 4.249 4.320 0.000 0.000 0.214 38 A C 2.062 179.685 177.584 0.065 0.000 1.187 38 A CA 1.097 53.242 52.037 0.179 0.000 0.614 38 A CB -0.420 18.806 19.000 0.377 0.000 0.826 38 A HN 0.173 nan 8.150 nan 0.000 0.442 39 N N 0.635 119.356 118.700 0.034 0.000 2.104 39 N HA -0.134 4.606 4.740 0.000 0.000 0.190 39 N C 1.886 177.376 175.510 -0.033 0.000 1.024 39 N CA 1.595 54.612 53.050 -0.055 0.000 0.853 39 N CB -0.575 37.890 38.487 -0.037 0.000 1.008 39 N HN 0.463 nan 8.380 nan 0.000 0.424 40 A N 0.850 123.669 122.820 -0.002 0.000 1.908 40 A HA -0.012 4.308 4.320 0.000 0.000 0.218 40 A C 2.308 179.894 177.584 0.004 0.000 1.181 40 A CA 2.030 54.068 52.037 0.001 0.000 0.627 40 A CB -0.832 18.174 19.000 0.010 0.000 0.818 40 A HN 0.326 nan 8.150 nan 0.000 0.445 41 A N -0.845 121.984 122.820 0.015 0.000 2.066 41 A HA 0.141 4.461 4.320 0.000 0.000 0.218 41 A C 1.961 179.548 177.584 0.006 0.000 1.157 41 A CA 1.143 53.190 52.037 0.017 0.000 0.670 41 A CB -0.412 18.608 19.000 0.032 0.000 0.804 41 A HN 0.459 nan 8.150 nan 0.000 0.453 42 L N -0.837 120.376 121.223 -0.017 0.000 2.558 42 L HA -0.017 4.323 4.340 0.000 0.000 0.225 42 L C 2.236 179.097 176.870 -0.016 0.000 1.128 42 L CA 0.748 55.571 54.840 -0.027 0.000 0.868 42 L CB -0.211 41.776 42.059 -0.120 0.000 1.006 42 L HN 0.603 nan 8.230 nan 0.000 0.454 43 E N 0.858 121.048 120.200 -0.016 0.000 2.097 43 E HA -0.275 4.075 4.350 0.000 0.000 0.196 43 E C 2.007 178.611 176.600 0.005 0.000 1.000 43 E CA 1.827 58.221 56.400 -0.010 0.000 0.804 43 E CB 0.096 29.791 29.700 -0.008 0.000 0.740 43 E HN 0.451 nan 8.360 nan 0.000 0.454 44 S N -0.463 115.248 115.700 0.018 0.000 2.603 44 S HA 0.076 4.546 4.470 0.000 0.000 0.220 44 S C 0.764 175.396 174.600 0.054 0.000 0.967 44 S CA -0.140 58.078 58.200 0.030 0.000 0.920 44 S CB 0.055 63.274 63.200 0.030 0.000 0.773 44 S HN 0.238 nan 8.310 nan 0.000 0.529 45 L N 1.721 122.986 121.223 0.070 0.000 2.732 45 L HA 0.386 4.726 4.340 0.000 0.000 0.246 45 L C -1.900 175.022 176.870 0.086 0.000 1.407 45 L CA -1.777 53.145 54.840 0.136 0.000 0.861 45 L CB 1.269 43.488 42.059 0.267 0.000 1.161 45 L HN -0.000 nan 8.230 nan 0.000 0.510 46 P HA -0.238 nan 4.420 nan 0.000 0.217 46 P C 1.218 178.500 177.300 -0.030 0.000 1.148 46 P CA 1.434 64.530 63.100 -0.006 0.000 0.828 46 P CB 0.357 32.047 31.700 -0.016 0.000 0.783 47 E N -0.620 119.530 120.200 -0.084 0.000 2.072 47 E HA -0.174 4.176 4.350 0.000 0.000 0.191 47 E C 1.640 178.121 176.600 -0.198 0.000 0.985 47 E CA 1.016 57.298 56.400 -0.196 0.000 0.801 47 E CB -1.017 28.468 29.700 -0.357 0.000 0.750 47 E HN 0.110 nan 8.360 nan 0.000 0.452 48 F N 1.309 121.260 119.950 0.001 0.000 2.293 48 F HA 0.229 4.756 4.527 0.000 0.000 0.297 48 F C 2.520 178.319 175.800 -0.001 0.000 1.089 48 F CA 0.805 58.813 58.000 0.012 0.000 1.377 48 F CB -0.427 38.583 39.000 0.016 0.000 1.051 48 F HN 0.160 nan 8.300 nan 0.000 0.511 49 A N -0.435 122.458 122.820 0.122 0.000 2.121 49 A HA -0.198 4.122 4.320 0.000 0.000 0.218 49 A C 2.054 179.631 177.584 -0.011 0.000 1.154 49 A CA 1.607 53.624 52.037 -0.034 0.000 0.679 49 A CB -1.038 17.913 19.000 -0.081 0.000 0.795 49 A HN 0.509 nan 8.150 nan 0.000 0.458 50 N N -0.822 117.898 118.700 0.033 0.000 2.270 50 N HA -0.039 4.701 4.740 0.000 0.000 0.181 50 N C -0.331 175.232 175.510 0.089 0.000 1.016 50 N CA 0.063 53.137 53.050 0.040 0.000 0.870 50 N CB -0.105 38.386 38.487 0.008 0.000 0.979 50 N HN 0.270 nan 8.380 nan 0.000 0.431 51 L N 1.624 122.922 121.223 0.124 0.000 2.452 51 L HA 0.292 4.633 4.340 0.000 0.000 0.267 51 L C -2.001 174.998 176.870 0.215 0.000 1.188 51 L CA -1.659 53.273 54.840 0.152 0.000 0.821 51 L CB -0.541 41.620 42.059 0.170 0.000 1.102 51 L HN 0.000 nan 8.230 nan 0.000 0.470 52 P HA 0.023 nan 4.420 nan 0.000 0.269 52 P C 0.988 178.394 177.300 0.175 0.000 1.209 52 P CA -0.221 62.981 63.100 0.169 0.000 0.776 52 P CB 0.724 32.483 31.700 0.099 0.000 0.876 53 V N 2.549 122.532 119.914 0.115 0.000 2.392 53 V HA -0.262 3.858 4.120 0.000 0.000 0.249 53 V C 2.015 178.101 176.094 -0.013 0.000 1.059 53 V CA 2.135 64.430 62.300 -0.007 0.000 1.051 53 V CB -0.840 30.743 31.823 -0.399 0.000 0.658 53 V HN 0.664 nan 8.190 nan 0.000 0.455 54 E N -0.671 119.508 120.200 -0.034 0.000 2.204 54 E HA -0.241 4.109 4.350 0.000 0.000 0.195 54 E C 2.059 178.667 176.600 0.014 0.000 0.990 54 E CA 1.598 57.980 56.400 -0.029 0.000 0.821 54 E CB 0.002 29.694 29.700 -0.013 0.000 0.750 54 E HN 0.796 nan 8.360 nan 0.000 0.477 55 E N 0.185 120.415 120.200 0.051 0.000 2.086 55 E HA -0.133 4.217 4.350 0.000 0.000 0.190 55 E C 2.196 178.848 176.600 0.088 0.000 0.975 55 E CA 0.327 56.767 56.400 0.067 0.000 0.813 55 E CB -0.088 29.660 29.700 0.081 0.000 0.768 55 E HN 0.151 nan 8.360 nan 0.000 0.457 56 L N 2.237 123.535 121.223 0.125 0.000 2.043 56 L HA -0.155 4.185 4.340 0.000 0.000 0.212 56 L C 2.220 179.132 176.870 0.070 0.000 1.075 56 L CA 1.552 56.479 54.840 0.146 0.000 0.752 56 L CB -0.455 41.737 42.059 0.222 0.000 0.891 56 L HN 0.201 nan 8.230 nan 0.000 0.432 57 I N -3.019 117.574 120.570 0.038 0.000 3.334 57 I HA -0.064 4.107 4.170 0.000 0.000 0.282 57 I C 1.620 177.730 176.117 -0.012 0.000 1.313 57 I CA 1.200 62.498 61.300 -0.003 0.000 1.396 57 I CB -1.133 36.843 38.000 -0.041 0.000 1.054 57 I HN 0.447 nan 8.210 nan 0.000 0.495 58 T N -2.432 112.128 114.554 0.009 0.000 3.040 58 T HA 0.237 4.587 4.350 0.000 0.000 0.250 58 T C 1.127 175.842 174.700 0.024 0.000 1.058 58 T CA -0.190 61.915 62.100 0.009 0.000 0.988 58 T CB -0.057 68.820 68.868 0.016 0.000 0.993 58 T HN 0.448 nan 8.240 nan 0.000 0.519 59 K N 0.776 121.197 120.400 0.036 0.000 2.537 59 K HA 0.448 4.768 4.320 0.000 0.000 0.206 59 K C 1.130 177.719 176.600 -0.018 0.000 1.041 59 K CA -0.208 56.110 56.287 0.051 0.000 1.090 59 K CB 0.296 32.883 32.500 0.145 0.000 0.833 59 K HN 0.223 nan 8.250 nan 0.000 0.493 60 L N 0.882 122.081 121.223 -0.041 0.000 2.127 60 L HA -0.228 4.112 4.340 0.000 0.000 0.211 60 L C 1.284 178.108 176.870 -0.077 0.000 1.089 60 L CA 1.181 55.972 54.840 -0.081 0.000 0.757 60 L CB -0.299 41.733 42.059 -0.046 0.000 0.899 60 L HN 0.244 nan 8.230 nan 0.000 0.434 61 D N -0.249 120.133 120.400 -0.031 0.000 2.309 61 D HA -0.157 4.483 4.640 0.000 0.000 0.212 61 D C 2.150 178.449 176.300 -0.002 0.000 0.968 61 D CA 0.898 54.891 54.000 -0.012 0.000 0.882 61 D CB 0.014 40.818 40.800 0.007 0.000 0.918 61 D HN 0.489 nan 8.370 nan 0.000 0.503 62 Q N -0.404 119.396 119.800 0.000 0.000 2.424 62 Q HA 0.128 4.468 4.340 0.000 0.000 0.204 62 Q C 0.569 176.571 176.000 0.004 0.000 0.933 62 Q CA 0.054 55.906 55.803 0.082 0.000 0.929 62 Q CB 0.591 29.486 28.738 0.263 0.000 1.037 62 Q HN 0.270 nan 8.270 nan 0.000 0.511 63 L N 1.978 123.059 121.223 -0.237 0.000 2.453 63 L HA 0.217 4.557 4.340 0.000 0.000 0.261 63 L C -2.070 174.742 176.870 -0.096 0.000 1.179 63 L CA -2.158 52.485 54.840 -0.330 0.000 0.813 63 L CB -0.248 41.569 42.059 -0.404 0.000 1.110 63 L HN -0.147 nan 8.230 nan 0.000 0.466 64 P HA -0.009 nan 4.420 nan 0.000 0.268 64 P C 0.117 177.409 177.300 -0.014 0.000 1.208 64 P CA -0.042 63.060 63.100 0.004 0.000 0.777 64 P CB 0.706 32.421 31.700 0.025 0.000 0.875 65 A N 3.174 125.994 122.820 0.000 0.000 1.927 65 A HA -0.240 4.080 4.320 0.000 0.000 0.220 65 A C 1.532 179.115 177.584 -0.002 0.000 1.185 65 A CA 2.325 54.362 52.037 -0.001 0.000 0.639 65 A CB -1.407 17.597 19.000 0.007 0.000 0.820 65 A HN 0.680 nan 8.150 nan 0.000 0.451 66 D N -1.518 118.883 120.400 0.003 0.000 2.352 66 D HA -0.019 4.621 4.640 0.000 0.000 0.232 66 D C 1.165 177.466 176.300 0.002 0.000 1.055 66 D CA 0.583 54.586 54.000 0.006 0.000 0.891 66 D CB 0.007 40.813 40.800 0.011 0.000 0.897 66 D HN 0.377 nan 8.370 nan 0.000 0.529 67 K N 0.139 120.531 120.400 -0.013 0.000 2.435 67 K HA 0.145 4.465 4.320 0.000 0.000 0.199 67 K C 1.685 178.264 176.600 -0.035 0.000 1.153 67 K CA -0.100 56.173 56.287 -0.024 0.000 0.974 67 K CB 0.662 33.134 32.500 -0.047 0.000 0.997 67 K HN 0.065 nan 8.250 nan 0.000 0.547 68 K N 0.808 121.184 120.400 -0.039 0.000 2.020 68 K HA -0.122 4.198 4.320 0.000 0.000 0.212 68 K C 2.021 178.616 176.600 -0.008 0.000 1.050 68 K CA 2.130 58.393 56.287 -0.038 0.000 0.929 68 K CB -0.174 32.308 32.500 -0.030 0.000 0.714 68 K HN 0.003 nan 8.250 nan 0.000 0.443 69 T N 0.854 115.414 114.554 0.010 0.000 2.737 69 T HA -0.119 4.231 4.350 0.000 0.000 0.265 69 T C 1.889 176.618 174.700 0.048 0.000 1.038 69 T CA 1.234 63.353 62.100 0.031 0.000 1.144 69 T CB -0.281 68.608 68.868 0.036 0.000 0.866 69 T HN 0.063 nan 8.240 nan 0.000 0.434 70 V N 1.041 120.983 119.914 0.046 0.000 2.392 70 V HA -0.096 4.025 4.120 0.000 0.000 0.249 70 V C 2.185 178.324 176.094 0.075 0.000 1.059 70 V CA 1.623 63.962 62.300 0.065 0.000 1.051 70 V CB -0.429 31.426 31.823 0.054 0.000 0.658 70 V HN 0.467 nan 8.190 nan 0.000 0.455 71 L N -0.363 120.889 121.223 0.049 0.000 2.162 71 L HA -0.026 4.314 4.340 0.000 0.000 0.205 71 L C 2.718 179.622 176.870 0.057 0.000 1.086 71 L CA 1.637 56.513 54.840 0.060 0.000 0.778 71 L CB -0.593 41.476 42.059 0.015 0.000 0.928 71 L HN 0.316 nan 8.230 nan 0.000 0.446 72 R N 0.478 120.998 120.500 0.034 0.000 2.083 72 R HA -0.201 4.139 4.340 0.000 0.000 0.237 72 R C 2.002 178.329 176.300 0.046 0.000 1.137 72 R CA 2.025 58.142 56.100 0.028 0.000 0.951 72 R CB -0.146 30.170 30.300 0.026 0.000 0.851 72 R HN 0.356 nan 8.270 nan 0.000 0.434 73 N N 0.593 119.338 118.700 0.076 0.000 2.080 73 N HA -0.114 4.626 4.740 0.000 0.000 0.189 73 N C 1.349 176.897 175.510 0.064 0.000 1.036 73 N CA 1.489 54.601 53.050 0.103 0.000 0.846 73 N CB -0.466 38.116 38.487 0.158 0.000 1.015 73 N HN 0.361 nan 8.380 nan 0.000 0.423 74 N N 0.634 119.406 118.700 0.119 0.000 2.290 74 N HA 0.050 4.790 4.740 0.000 0.000 0.179 74 N C 1.581 177.174 175.510 0.138 0.000 1.016 74 N CA 0.752 53.903 53.050 0.168 0.000 0.871 74 N CB -0.045 38.587 38.487 0.242 0.000 0.987 74 N HN 0.169 nan 8.380 nan 0.000 0.431 75 A N 1.083 123.988 122.820 0.143 0.000 1.930 75 A HA 0.054 4.374 4.320 0.000 0.000 0.217 75 A C 2.346 179.936 177.584 0.009 0.000 1.175 75 A CA 1.723 53.847 52.037 0.145 0.000 0.627 75 A CB -1.071 18.034 19.000 0.175 0.000 0.815 75 A HN 0.328 nan 8.150 nan 0.000 0.443 76 G N -0.334 108.447 108.800 -0.032 0.000 2.421 76 G HA2 -0.004 3.956 3.960 0.000 0.000 0.216 76 G HA3 -0.004 3.956 3.960 0.000 0.000 0.216 76 G C 1.543 176.326 174.900 -0.194 0.000 1.171 76 G CA 1.265 46.300 45.100 -0.108 0.000 0.775 76 G HN 0.686 nan 8.290 nan 0.000 0.543 77 G N -0.078 108.546 108.800 -0.293 0.000 2.418 77 G HA2 -0.280 3.680 3.960 0.000 0.000 0.217 77 G HA3 -0.280 3.680 3.960 0.000 0.000 0.217 77 G C 1.643 176.453 174.900 -0.151 0.000 1.158 77 G CA 1.463 46.212 45.100 -0.585 0.000 0.771 77 G HN 0.551 nan 8.290 nan 0.000 0.545 78 H N 1.318 120.330 119.070 -0.096 0.000 2.326 78 H HA 0.167 4.723 4.556 0.000 0.000 0.301 78 H C 2.649 177.957 175.328 -0.035 0.000 1.081 78 H CA 1.748 57.842 56.048 0.076 0.000 1.334 78 H CB -0.519 29.254 29.762 0.019 0.000 1.385 78 H HN 0.260 nan 8.280 nan 0.000 0.504 79 A N 0.794 123.459 122.820 -0.259 0.000 1.877 79 A HA -0.216 4.104 4.320 0.000 0.000 0.216 79 A C 2.317 179.709 177.584 -0.321 0.000 1.186 79 A CA 1.738 53.577 52.037 -0.331 0.000 0.620 79 A CB -0.528 18.319 19.000 -0.255 0.000 0.822 79 A HN 0.546 nan 8.150 nan 0.000 0.443 80 N N -0.335 118.132 118.700 -0.389 0.000 2.069 80 N HA -0.158 4.582 4.740 0.000 0.000 0.191 80 N C 1.531 176.633 175.510 -0.680 0.000 1.031 80 N CA 1.943 54.593 53.050 -0.667 0.000 0.852 80 N CB -0.741 37.071 38.487 -1.125 0.000 1.018 80 N HN 0.726 nan 8.380 nan 0.000 0.423 81 H N -0.062 118.697 119.070 -0.518 0.000 2.423 81 H HA 0.153 4.710 4.556 0.000 0.000 0.297 81 H C 2.144 177.043 175.328 -0.715 0.000 1.075 81 H CA 1.240 56.864 56.048 -0.706 0.000 1.342 81 H CB -0.091 29.119 29.762 -0.920 0.000 1.395 81 H HN 0.108 nan 8.280 nan 0.000 0.530 82 S N 0.276 115.863 115.700 -0.188 0.000 2.368 82 S HA -0.143 4.327 4.470 0.000 0.000 0.225 82 S C 2.159 176.766 174.600 0.011 0.000 1.030 82 S CA 1.116 59.376 58.200 0.099 0.000 0.999 82 S CB -0.342 62.860 63.200 0.003 0.000 0.844 82 S HN 0.355 nan 8.310 nan 0.000 0.459 83 L N 0.177 121.348 121.223 -0.087 0.000 2.056 83 L HA -0.083 4.257 4.340 0.000 0.000 0.207 83 L C 2.192 179.096 176.870 0.057 0.000 1.078 83 L CA 1.452 56.282 54.840 -0.016 0.000 0.749 83 L CB -0.328 41.704 42.059 -0.044 0.000 0.901 83 L HN 0.242 nan 8.230 nan 0.000 0.433 84 F N 0.190 119.998 119.950 -0.237 0.000 2.069 84 F HA -0.249 4.278 4.527 0.000 0.000 0.298 84 F C 1.938 177.751 175.800 0.021 0.000 1.113 84 F CA 1.680 59.578 58.000 -0.170 0.000 1.214 84 F CB -0.902 37.876 39.000 -0.370 0.000 0.978 84 F HN 0.157 nan 8.300 nan 0.000 0.474 85 W N 0.572 121.959 121.300 0.144 0.000 2.335 85 W HA -0.208 4.452 4.660 0.000 0.000 0.311 85 W C 2.395 178.954 176.519 0.066 0.000 1.213 85 W CA 1.067 58.448 57.345 0.061 0.000 1.274 85 W CB -0.628 28.866 29.460 0.056 0.000 1.148 85 W HN -0.112 nan 8.180 nan 0.000 0.498 86 K N -0.157 120.403 120.400 0.266 0.000 2.365 86 K HA -0.006 4.314 4.320 0.000 0.000 0.199 86 K C 2.030 178.708 176.600 0.130 0.000 1.045 86 K CA 0.983 57.375 56.287 0.175 0.000 0.962 86 K CB -0.441 32.137 32.500 0.130 0.000 0.759 86 K HN 0.200 nan 8.250 nan 0.000 0.469 87 G N 0.700 109.560 108.800 0.099 0.000 3.181 87 G HA2 0.138 4.098 3.960 0.000 0.000 0.219 87 G HA3 0.138 4.098 3.960 0.000 0.000 0.219 87 G C 0.066 174.935 174.900 -0.051 0.000 1.182 87 G CA -0.113 45.011 45.100 0.040 0.000 0.791 87 G HN 0.002 nan 8.290 nan 0.000 0.537 88 L N -0.165 121.047 121.223 -0.018 0.000 2.362 88 L HA 0.724 5.064 4.340 0.000 0.000 0.271 88 L C -0.313 176.493 176.870 -0.107 0.000 1.002 88 L CA -0.929 53.831 54.840 -0.133 0.000 0.818 88 L CB 2.596 44.568 42.059 -0.146 0.000 1.298 88 L HN -0.048 nan 8.230 nan 0.000 0.420 89 K N 2.528 122.786 120.400 -0.238 0.000 2.688 89 K HA 0.255 4.575 4.320 0.000 0.000 0.270 89 K C -1.703 174.777 176.600 -0.201 0.000 1.013 89 K CA -0.762 55.407 56.287 -0.196 0.000 0.924 89 K CB 1.689 34.155 32.500 -0.057 0.000 1.378 89 K HN 0.491 nan 8.250 nan 0.000 0.402 90 K N 0.762 121.064 120.400 -0.164 0.000 2.126 90 K HA 0.367 4.687 4.320 0.000 0.000 0.257 90 K C 0.628 177.195 176.600 -0.055 0.000 1.007 90 K CA 0.249 56.470 56.287 -0.109 0.000 0.928 90 K CB 1.050 33.521 32.500 -0.048 0.000 1.013 90 K HN 0.887 nan 8.250 nan 0.000 0.473 91 G N 1.004 109.785 108.800 -0.032 0.000 2.153 91 G HA2 -0.276 3.684 3.960 0.000 0.000 0.252 91 G HA3 -0.276 3.684 3.960 0.000 0.000 0.252 91 G C 0.248 175.159 174.900 0.019 0.000 0.994 91 G CA 0.802 45.902 45.100 -0.000 0.000 0.698 91 G HN 0.751 nan 8.290 nan 0.000 0.521 92 T N -2.296 112.277 114.554 0.032 0.000 2.927 92 T HA 0.713 5.063 4.350 0.000 0.000 0.281 92 T C -0.084 174.712 174.700 0.160 0.000 0.998 92 T CA 0.233 62.389 62.100 0.093 0.000 1.019 92 T CB 2.382 71.314 68.868 0.107 0.000 1.061 92 T HN 0.409 nan 8.240 nan 0.000 0.518 93 T N 2.674 117.317 114.554 0.147 0.000 2.881 93 T HA 0.417 4.767 4.350 0.000 0.000 0.291 93 T C -0.453 174.209 174.700 -0.063 0.000 0.990 93 T CA -0.675 61.458 62.100 0.055 0.000 0.976 93 T CB 1.062 69.927 68.868 -0.006 0.000 0.970 93 T HN 0.760 nan 8.240 nan 0.000 0.438 94 L N 5.431 126.407 121.223 -0.413 0.000 2.513 94 L HA 0.371 4.711 4.340 0.000 0.000 0.272 94 L C 0.226 176.853 176.870 -0.405 0.000 1.187 94 L CA 0.993 55.348 54.840 -0.809 0.000 0.895 94 L CB -0.350 40.821 42.059 -1.481 0.000 1.147 94 L HN 0.865 nan 8.230 nan 0.000 0.483 95 Q N 3.826 123.457 119.800 -0.281 0.000 2.854 95 Q HA 0.607 4.947 4.340 0.000 0.000 0.328 95 Q C 0.140 176.071 176.000 -0.115 0.000 0.808 95 Q CA -0.653 55.046 55.803 -0.173 0.000 0.817 95 Q CB 0.229 28.907 28.738 -0.100 0.000 1.377 95 Q HN 1.114 nan 8.270 nan 0.000 0.497 96 G N 0.934 109.694 108.800 -0.067 0.000 2.578 96 G HA2 -0.324 3.637 3.960 0.000 0.000 0.275 96 G HA3 -0.324 3.637 3.960 0.000 0.000 0.275 96 G C 0.151 175.043 174.900 -0.014 0.000 1.271 96 G CA 0.621 45.709 45.100 -0.020 0.000 0.941 96 G HN 0.787 nan 8.290 nan 0.000 0.564 97 D N -0.470 119.969 120.400 0.065 0.000 2.158 97 D HA -0.100 4.540 4.640 0.000 0.000 0.197 97 D C 2.526 178.842 176.300 0.027 0.000 0.995 97 D CA 1.570 55.657 54.000 0.145 0.000 0.846 97 D CB -0.125 40.866 40.800 0.319 0.000 0.941 97 D HN 0.307 nan 8.370 nan 0.000 0.456 98 L N 1.248 122.405 121.223 -0.110 0.000 2.027 98 L HA -0.115 4.225 4.340 0.000 0.000 0.206 98 L C 2.138 178.753 176.870 -0.425 0.000 1.074 98 L CA 1.764 56.302 54.840 -0.504 0.000 0.745 98 L CB -0.478 41.399 42.059 -0.305 0.000 0.898 98 L HN -0.162 nan 8.230 nan 0.000 0.433 99 K N -0.758 119.454 120.400 -0.314 0.000 2.057 99 K HA -0.147 4.173 4.320 0.000 0.000 0.207 99 K C 1.983 178.448 176.600 -0.225 0.000 1.049 99 K CA 1.300 57.392 56.287 -0.325 0.000 0.931 99 K CB -0.224 32.105 32.500 -0.285 0.000 0.714 99 K HN 0.434 nan 8.250 nan 0.000 0.440 100 A N 0.939 123.668 122.820 -0.152 0.000 1.902 100 A HA -0.094 4.226 4.320 0.000 0.000 0.217 100 A C 2.298 179.832 177.584 -0.083 0.000 1.181 100 A CA 1.829 53.814 52.037 -0.087 0.000 0.623 100 A CB -0.747 18.233 19.000 -0.034 0.000 0.818 100 A HN 0.480 nan 8.150 nan 0.000 0.443 101 A N -0.261 122.480 122.820 -0.131 0.000 1.930 101 A HA -0.015 4.305 4.320 0.000 0.000 0.217 101 A C 2.115 179.632 177.584 -0.112 0.000 1.175 101 A CA 1.380 53.347 52.037 -0.117 0.000 0.627 101 A CB -0.524 18.321 19.000 -0.258 0.000 0.815 101 A HN 0.484 nan 8.150 nan 0.000 0.443 102 I N -0.463 120.003 120.570 -0.174 0.000 2.202 102 I HA -0.248 3.922 4.170 0.000 0.000 0.242 102 I C 2.461 178.631 176.117 0.089 0.000 1.091 102 I CA 1.561 62.834 61.300 -0.044 0.000 1.368 102 I CB -0.353 37.428 38.000 -0.366 0.000 1.058 102 I HN 0.424 nan 8.210 nan 0.000 0.410 103 E N 0.191 120.376 120.200 -0.024 0.000 2.150 103 E HA -0.239 4.111 4.350 0.000 0.000 0.193 103 E C 2.251 178.862 176.600 0.018 0.000 0.985 103 E CA 0.718 57.121 56.400 0.006 0.000 0.814 103 E CB -0.074 29.602 29.700 -0.041 0.000 0.752 103 E HN 0.353 nan 8.360 nan 0.000 0.466 104 R N 0.863 121.358 120.500 -0.009 0.000 2.073 104 R HA -0.126 4.214 4.340 0.000 0.000 0.229 104 R C 1.146 177.416 176.300 -0.050 0.000 1.120 104 R CA 1.519 57.607 56.100 -0.020 0.000 0.967 104 R CB 0.158 30.447 30.300 -0.019 0.000 0.862 104 R HN 0.045 nan 8.270 nan 0.000 0.436 105 D N -0.722 119.617 120.400 -0.102 0.000 2.249 105 D HA -0.051 4.589 4.640 0.000 0.000 0.205 105 D C 0.868 176.890 176.300 -0.464 0.000 0.962 105 D CA 0.974 54.792 54.000 -0.303 0.000 0.860 105 D CB 0.179 40.716 40.800 -0.439 0.000 0.955 105 D HN 0.249 nan 8.370 nan 0.000 0.505 106 F N -1.085 118.889 119.950 0.041 0.000 2.706 106 F HA 0.322 4.850 4.527 0.000 0.000 0.313 106 F C 1.935 177.766 175.800 0.051 0.000 1.096 106 F CA 0.199 58.246 58.000 0.079 0.000 1.219 106 F CB 0.994 40.089 39.000 0.158 0.000 1.051 106 F HN 0.013 nan 8.300 nan 0.000 0.568 107 G N 0.612 109.500 108.800 0.147 0.000 2.336 107 G HA2 -0.242 3.718 3.960 0.000 0.000 0.233 107 G HA3 -0.242 3.718 3.960 0.000 0.000 0.233 107 G C 0.339 175.283 174.900 0.074 0.000 1.053 107 G CA 0.288 45.441 45.100 0.088 0.000 0.625 107 G HN 0.850 nan 8.290 nan 0.000 0.511 108 S N -2.211 113.554 115.700 0.108 0.000 2.595 108 S HA 0.586 5.056 4.470 0.000 0.000 0.270 108 S C 0.602 175.236 174.600 0.056 0.000 1.145 108 S CA 0.407 58.635 58.200 0.047 0.000 0.825 108 S CB 1.322 64.533 63.200 0.019 0.000 1.107 108 S HN 1.055 nan 8.310 nan 0.000 0.461 109 V N 1.308 121.210 119.914 -0.021 0.000 2.407 109 V HA -0.107 4.013 4.120 0.000 0.000 0.248 109 V C 2.102 178.171 176.094 -0.041 0.000 1.055 109 V CA 2.369 64.643 62.300 -0.042 0.000 1.049 109 V CB -0.874 30.855 31.823 -0.157 0.000 0.662 109 V HN 0.922 nan 8.190 nan 0.000 0.455 110 D N -0.014 120.338 120.400 -0.080 0.000 2.144 110 D HA -0.121 4.519 4.640 0.000 0.000 0.199 110 D C 2.070 178.323 176.300 -0.078 0.000 0.984 110 D CA 0.951 54.882 54.000 -0.115 0.000 0.834 110 D CB -0.321 40.426 40.800 -0.088 0.000 0.955 110 D HN 0.357 nan 8.370 nan 0.000 0.465 111 N N 0.147 118.848 118.700 0.003 0.000 2.084 111 N HA -0.145 4.595 4.740 0.000 0.000 0.190 111 N C 1.652 177.173 175.510 0.018 0.000 1.030 111 N CA 0.469 53.551 53.050 0.052 0.000 0.849 111 N CB -0.631 37.940 38.487 0.140 0.000 1.012 111 N HN 0.225 nan 8.380 nan 0.000 0.423 112 F N 2.105 121.957 119.950 -0.164 0.000 2.095 112 F HA -0.134 4.393 4.527 0.000 0.000 0.298 112 F C 1.941 177.602 175.800 -0.231 0.000 1.104 112 F CA 1.520 59.220 58.000 -0.500 0.000 1.232 112 F CB -0.312 38.291 39.000 -0.661 0.000 0.987 112 F HN -0.103 nan 8.300 nan 0.000 0.475 113 K N 0.375 120.360 120.400 -0.692 0.000 2.103 113 K HA -0.141 4.179 4.320 0.000 0.000 0.207 113 K C 2.357 178.836 176.600 -0.201 0.000 1.048 113 K CA 1.308 57.175 56.287 -0.699 0.000 0.930 113 K CB -0.583 31.440 32.500 -0.795 0.000 0.716 113 K HN 0.417 nan 8.250 nan 0.000 0.444 114 A N 1.235 123.964 122.820 -0.152 0.000 1.898 114 A HA -0.210 4.110 4.320 0.000 0.000 0.216 114 A C 2.048 179.622 177.584 -0.016 0.000 1.181 114 A CA 1.512 53.526 52.037 -0.039 0.000 0.620 114 A CB -0.377 18.608 19.000 -0.025 0.000 0.819 114 A HN 0.358 nan 8.150 nan 0.000 0.442 115 E N -1.449 118.725 120.200 -0.044 0.000 2.072 115 E HA -0.176 4.174 4.350 0.000 0.000 0.191 115 E C 1.739 178.340 176.600 0.001 0.000 0.985 115 E CA 1.132 57.538 56.400 0.011 0.000 0.801 115 E CB -0.217 29.535 29.700 0.086 0.000 0.750 115 E HN 0.603 nan 8.360 nan 0.000 0.452 116 F N 1.830 121.652 119.950 -0.214 0.000 2.134 116 F HA -0.127 4.400 4.527 0.000 0.000 0.299 116 F C 1.974 177.738 175.800 -0.059 0.000 1.097 116 F CA 1.652 59.572 58.000 -0.133 0.000 1.264 116 F CB 0.048 38.912 39.000 -0.228 0.000 1.001 116 F HN 0.003 nan 8.300 nan 0.000 0.479 117 E N 0.045 120.324 120.200 0.131 0.000 2.110 117 E HA -0.261 4.089 4.350 0.000 0.000 0.193 117 E C 2.161 178.707 176.600 -0.089 0.000 0.988 117 E CA 1.217 57.640 56.400 0.039 0.000 0.804 117 E CB -0.224 29.573 29.700 0.162 0.000 0.745 117 E HN 0.389 nan 8.360 nan 0.000 0.458 118 K N 0.823 121.187 120.400 -0.061 0.000 2.057 118 K HA -0.139 4.181 4.320 0.000 0.000 0.207 118 K C 2.139 178.674 176.600 -0.108 0.000 1.049 118 K CA 1.171 57.421 56.287 -0.061 0.000 0.931 118 K CB -0.083 32.405 32.500 -0.020 0.000 0.714 118 K HN 0.074 nan 8.250 nan 0.000 0.440 119 A N 1.014 123.736 122.820 -0.163 0.000 1.898 119 A HA -0.073 4.247 4.320 0.000 0.000 0.216 119 A C 2.308 179.730 177.584 -0.270 0.000 1.181 119 A CA 1.800 53.723 52.037 -0.189 0.000 0.620 119 A CB -0.728 18.145 19.000 -0.213 0.000 0.819 119 A HN 0.481 nan 8.150 nan 0.000 0.442 120 A N -0.358 122.210 122.820 -0.420 0.000 1.930 120 A HA 0.234 4.554 4.320 0.000 0.000 0.217 120 A C 2.425 179.846 177.584 -0.272 0.000 1.175 120 A CA 1.890 53.669 52.037 -0.430 0.000 0.627 120 A CB -0.789 17.870 19.000 -0.568 0.000 0.815 120 A HN 0.985 nan 8.150 nan 0.000 0.443 121 A N 0.050 122.749 122.820 -0.202 0.000 1.970 121 A HA 0.034 4.354 4.320 0.000 0.000 0.216 121 A C 2.335 179.870 177.584 -0.082 0.000 1.170 121 A CA 1.812 53.768 52.037 -0.135 0.000 0.645 121 A CB -0.637 18.305 19.000 -0.096 0.000 0.816 121 A HN 0.912 nan 8.150 nan 0.000 0.447 122 S N -0.879 114.778 115.700 -0.072 0.000 2.558 122 S HA 0.094 4.564 4.470 0.000 0.000 0.217 122 S C 1.006 175.610 174.600 0.006 0.000 0.975 122 S CA 0.035 58.223 58.200 -0.020 0.000 0.912 122 S CB -0.283 62.904 63.200 -0.022 0.000 0.776 122 S HN 0.355 nan 8.310 nan 0.000 0.526 123 R N 2.028 122.500 120.500 -0.046 0.000 2.457 123 R HA 0.237 4.578 4.340 0.000 0.000 0.335 123 R C -1.052 175.247 176.300 -0.002 0.000 1.003 123 R CA -1.280 54.797 56.100 -0.039 0.000 1.003 123 R CB -1.558 28.671 30.300 -0.118 0.000 0.950 123 R HN 0.318 nan 8.270 nan 0.000 0.428 124 F N 5.344 125.234 119.950 -0.101 0.000 2.424 124 F HA 0.499 5.026 4.527 0.000 0.000 0.356 124 F C 1.141 176.860 175.800 -0.135 0.000 1.110 124 F CA 1.236 59.175 58.000 -0.102 0.000 1.161 124 F CB 0.720 39.674 39.000 -0.076 0.000 1.115 124 F HN 0.876 nan 8.300 nan 0.000 0.507 125 G N 3.272 111.663 108.800 -0.681 0.000 2.508 125 G HA2 -0.155 3.805 3.960 0.000 0.000 0.220 125 G HA3 -0.155 3.805 3.960 0.000 0.000 0.220 125 G C -0.859 173.732 174.900 -0.516 0.000 1.287 125 G CA -0.479 44.277 45.100 -0.574 0.000 0.916 125 G HN 0.802 nan 8.290 nan 0.000 0.574 126 S N 0.419 115.735 115.700 -0.639 0.000 2.586 126 S HA 0.808 5.278 4.470 0.000 0.000 0.274 126 S C 0.719 174.929 174.600 -0.651 0.000 1.281 126 S CA 0.823 58.412 58.200 -1.018 0.000 1.035 126 S CB 1.185 63.196 63.200 -1.982 0.000 0.962 126 S HN 2.227 nan 8.310 nan 0.000 0.512 127 G N 0.632 109.129 108.800 -0.505 0.000 2.325 127 G HA2 0.460 4.420 3.960 0.000 0.000 0.295 127 G HA3 0.460 4.420 3.960 0.000 0.000 0.295 127 G C -2.620 172.185 174.900 -0.157 0.000 1.274 127 G CA -0.885 44.191 45.100 -0.039 0.000 0.857 127 G HN 0.553 nan 8.290 nan 0.000 0.499 128 W N -0.293 120.900 121.300 -0.178 0.000 3.032 128 W HA 0.752 5.412 4.660 0.000 0.000 0.335 128 W C 0.035 176.169 176.519 -0.642 0.000 1.154 128 W CA -0.300 56.712 57.345 -0.555 0.000 1.204 128 W CB 2.523 31.441 29.460 -0.903 0.000 1.416 128 W HN 0.923 nan 8.180 nan 0.000 0.521 129 A N 1.936 124.404 122.820 -0.586 0.000 2.318 129 A HA 0.895 5.215 4.320 0.000 0.000 0.324 129 A C -1.851 175.487 177.584 -0.410 0.000 1.170 129 A CA -0.505 51.203 52.037 -0.548 0.000 0.810 129 A CB 0.453 18.904 19.000 -0.915 0.000 1.198 129 A HN 0.632 nan 8.150 nan 0.000 0.484 130 W N 1.071 122.441 121.300 0.115 0.000 2.882 130 W HA 0.601 5.261 4.660 0.000 0.000 0.345 130 W C -0.783 176.019 176.519 0.471 0.000 1.125 130 W CA -0.761 56.779 57.345 0.324 0.000 1.167 130 W CB 1.763 31.317 29.460 0.158 0.000 1.431 130 W HN 0.514 nan 8.180 nan 0.000 0.543 131 L N 4.182 125.851 121.223 0.742 0.000 2.298 131 L HA 0.783 5.123 4.340 0.000 0.000 0.284 131 L C -0.536 176.580 176.870 0.410 0.000 1.013 131 L CA -0.937 54.262 54.840 0.598 0.000 0.824 131 L CB 0.452 42.822 42.059 0.520 0.000 1.221 131 L HN 0.360 nan 8.230 nan 0.000 0.418 132 V N 3.013 123.137 119.914 0.349 0.000 3.113 132 V HA 0.701 4.821 4.120 0.000 0.000 0.316 132 V C -1.140 175.103 176.094 0.248 0.000 1.125 132 V CA -1.001 61.432 62.300 0.221 0.000 1.026 132 V CB 1.952 33.852 31.823 0.128 0.000 1.080 132 V HN 0.751 nan 8.190 nan 0.000 0.444 133 L N 2.329 123.702 121.223 0.251 0.000 2.316 133 L HA 0.601 4.941 4.340 0.000 0.000 0.280 133 L C -0.217 176.773 176.870 0.200 0.000 1.006 133 L CA -0.247 54.758 54.840 0.275 0.000 0.836 133 L CB 1.081 43.367 42.059 0.380 0.000 1.221 133 L HN 0.780 nan 8.230 nan 0.000 0.418 134 K N 5.075 125.562 120.400 0.145 0.000 2.347 134 K HA 0.617 4.938 4.320 0.000 0.000 0.262 134 K C 0.589 177.233 176.600 0.074 0.000 1.052 134 K CA 0.060 56.406 56.287 0.097 0.000 0.946 134 K CB 1.147 33.694 32.500 0.079 0.000 1.220 134 K HN 0.914 nan 8.250 nan 0.000 0.450 135 G N 3.410 112.245 108.800 0.058 0.000 2.609 135 G HA2 -0.358 3.602 3.960 0.000 0.000 0.288 135 G HA3 -0.358 3.602 3.960 0.000 0.000 0.288 135 G C 0.306 175.230 174.900 0.041 0.000 1.211 135 G CA 0.613 45.732 45.100 0.033 0.000 0.963 135 G HN 0.637 nan 8.290 nan 0.000 0.541 136 D N 0.942 121.368 120.400 0.043 0.000 2.479 136 D HA 0.274 4.914 4.640 0.000 0.000 0.218 136 D C 0.456 176.809 176.300 0.089 0.000 1.177 136 D CA 0.357 54.392 54.000 0.058 0.000 0.830 136 D CB 0.022 40.840 40.800 0.030 0.000 1.014 136 D HN 0.461 nan 8.370 nan 0.000 0.503 137 K N 0.824 121.272 120.400 0.080 0.000 2.323 137 K HA 0.383 4.703 4.320 0.000 0.000 0.259 137 K C -0.562 176.088 176.600 0.083 0.000 0.947 137 K CA -0.696 55.623 56.287 0.052 0.000 0.819 137 K CB 1.334 33.837 32.500 0.004 0.000 1.109 137 K HN 0.012 nan 8.250 nan 0.000 0.429 138 L N 2.783 124.044 121.223 0.062 0.000 2.417 138 L HA 0.506 4.846 4.340 0.000 0.000 0.268 138 L C 0.012 176.951 176.870 0.115 0.000 1.158 138 L CA -0.244 54.683 54.840 0.145 0.000 0.819 138 L CB 1.380 43.554 42.059 0.191 0.000 1.112 138 L HN 0.798 nan 8.230 nan 0.000 0.458 139 A N 2.544 125.560 122.820 0.328 0.000 2.587 139 A HA 0.728 5.048 4.320 0.000 0.000 0.293 139 A C -1.415 176.499 177.584 0.549 0.000 1.087 139 A CA -0.469 51.801 52.037 0.388 0.000 0.692 139 A CB 1.865 20.995 19.000 0.216 0.000 1.291 139 A HN 0.311 nan 8.150 nan 0.000 0.407 140 V N 1.797 122.044 119.914 0.555 0.000 2.384 140 V HA 0.614 4.734 4.120 0.000 0.000 0.287 140 V C -0.048 176.235 176.094 0.313 0.000 1.020 140 V CA -0.066 62.520 62.300 0.477 0.000 0.850 140 V CB 1.063 33.145 31.823 0.432 0.000 0.987 140 V HN 1.313 nan 8.190 nan 0.000 0.436 141 V N 2.608 122.706 119.914 0.306 0.000 3.158 141 V HA 1.031 5.151 4.120 0.000 0.000 0.311 141 V C -0.398 175.864 176.094 0.281 0.000 1.181 141 V CA -0.589 61.856 62.300 0.242 0.000 1.054 141 V CB 2.247 34.198 31.823 0.214 0.000 1.085 141 V HN 0.884 nan 8.190 nan 0.000 0.446 142 S N 0.362 116.205 115.700 0.239 0.000 2.588 142 S HA 0.936 5.406 4.470 0.000 0.000 0.275 142 S C -0.486 174.284 174.600 0.285 0.000 1.130 142 S CA 0.069 58.414 58.200 0.243 0.000 0.855 142 S CB 1.988 65.219 63.200 0.050 0.000 1.116 142 S HN 2.171 nan 8.310 nan 0.000 0.472 143 T N -0.917 113.849 114.554 0.354 0.000 2.901 143 T HA 0.862 5.212 4.350 0.000 0.000 0.293 143 T C -0.178 174.672 174.700 0.251 0.000 1.084 143 T CA -0.675 61.613 62.100 0.314 0.000 1.008 143 T CB 1.222 70.343 68.868 0.422 0.000 1.170 143 T HN 1.420 nan 8.240 nan 0.000 0.509 144 A N 2.006 124.938 122.820 0.187 0.000 2.304 144 A HA 0.753 5.073 4.320 0.000 0.000 0.301 144 A C 0.850 178.567 177.584 0.221 0.000 1.132 144 A CA -0.556 51.557 52.037 0.127 0.000 0.819 144 A CB -0.355 18.684 19.000 0.064 0.000 1.094 144 A HN 1.055 nan 8.150 nan 0.000 0.492 145 N N 0.090 118.891 118.700 0.168 0.000 1.194 145 N HA -0.204 4.536 4.740 0.000 0.000 0.131 145 N C 0.147 176.170 175.510 0.855 0.000 0.688 145 N CA 1.731 55.048 53.050 0.445 0.000 0.927 145 N CB -0.643 38.024 38.487 0.301 0.000 1.224 145 N HN 0.745 nan 8.380 nan 0.000 0.529 146 Q N 1.951 122.085 119.800 0.557 0.000 2.188 146 Q HA 0.253 4.593 4.340 0.000 0.000 0.212 146 Q C -0.846 175.233 176.000 0.132 0.000 0.846 146 Q CA 0.070 56.060 55.803 0.312 0.000 0.989 146 Q CB -0.103 28.664 28.738 0.047 0.000 1.114 146 Q HN 0.405 nan 8.270 nan 0.000 0.488 147 D N 0.936 121.449 120.400 0.188 0.000 2.382 147 D HA 0.117 4.757 4.640 0.000 0.000 0.240 147 D C -0.058 176.265 176.300 0.038 0.000 1.146 147 D CA 0.381 54.434 54.000 0.089 0.000 0.897 147 D CB 1.065 41.930 40.800 0.108 0.000 1.197 147 D HN -0.081 nan 8.370 nan 0.000 0.432 148 S N 0.421 116.055 115.700 -0.111 0.000 2.548 148 S HA 0.478 4.948 4.470 0.000 0.000 0.286 148 S C -2.207 172.169 174.600 -0.372 0.000 1.098 148 S CA -1.662 56.323 58.200 -0.358 0.000 0.930 148 S CB 1.802 64.752 63.200 -0.418 0.000 1.070 148 S HN -0.032 nan 8.310 nan 0.000 0.480 149 P HA -0.001 nan 4.420 nan 0.000 0.221 149 P C 1.255 178.408 177.300 -0.244 0.000 1.145 149 P CA 0.852 63.727 63.100 -0.374 0.000 0.795 149 P CB -0.003 31.413 31.700 -0.473 0.000 0.775 150 L N -2.060 118.995 121.223 -0.280 0.000 2.353 150 L HA -0.091 4.249 4.340 0.000 0.000 0.220 150 L C 2.212 179.023 176.870 -0.098 0.000 1.133 150 L CA 1.187 55.936 54.840 -0.151 0.000 0.798 150 L CB -0.702 41.266 42.059 -0.152 0.000 0.922 150 L HN 0.046 nan 8.230 nan 0.000 0.445 151 M N -0.864 118.669 119.600 -0.110 0.000 2.562 151 M HA 0.136 4.616 4.480 0.000 0.000 0.257 151 M C 0.975 177.250 176.300 -0.042 0.000 1.099 151 M CA 0.578 55.840 55.300 -0.064 0.000 1.099 151 M CB -0.027 32.538 32.600 -0.058 0.000 1.427 151 M HN 0.321 nan 8.290 nan 0.000 0.489 152 G N 0.340 109.111 108.800 -0.049 0.000 2.662 152 G HA2 -0.148 3.812 3.960 0.000 0.000 0.686 152 G HA3 -0.148 3.812 3.960 0.000 0.000 0.686 152 G C 0.023 174.913 174.900 -0.018 0.000 1.271 152 G CA -0.632 44.452 45.100 -0.026 0.000 0.816 152 G HN 0.262 nan 8.290 nan 0.000 0.608 153 E N 0.123 120.320 120.200 -0.005 0.000 2.051 153 E HA -0.138 4.212 4.350 0.000 0.000 0.192 153 E C 3.012 179.617 176.600 0.008 0.000 0.991 153 E CA 1.815 58.218 56.400 0.005 0.000 0.799 153 E CB -0.484 29.222 29.700 0.011 0.000 0.748 153 E HN 1.034 nan 8.360 nan 0.000 0.449 154 A N 1.477 124.301 122.820 0.007 0.000 1.903 154 A HA -0.216 4.104 4.320 0.000 0.000 0.219 154 A C 2.310 179.900 177.584 0.010 0.000 1.191 154 A CA 1.640 53.682 52.037 0.009 0.000 0.638 154 A CB -0.700 18.304 19.000 0.007 0.000 0.823 154 A HN 0.178 nan 8.150 nan 0.000 0.451 155 I N -0.512 120.062 120.570 0.006 0.000 2.296 155 I HA -0.134 4.036 4.170 0.000 0.000 0.242 155 I C 2.716 178.843 176.117 0.015 0.000 1.087 155 I CA 1.540 62.845 61.300 0.008 0.000 1.393 155 I CB -0.140 37.860 38.000 0.000 0.000 1.093 155 I HN 0.509 nan 8.210 nan 0.000 0.421 156 S N -0.173 115.532 115.700 0.009 0.000 2.503 156 S HA 0.199 4.669 4.470 0.000 0.000 0.215 156 S C 1.676 176.298 174.600 0.036 0.000 1.003 156 S CA 0.504 58.717 58.200 0.022 0.000 0.910 156 S CB 0.694 63.891 63.200 -0.006 0.000 0.790 156 S HN 0.588 nan 8.310 nan 0.000 0.514 157 G N 0.558 109.375 108.800 0.027 0.000 2.179 157 G HA2 0.039 3.999 3.960 0.000 0.000 0.260 157 G HA3 0.039 3.999 3.960 0.000 0.000 0.260 157 G C 0.168 175.091 174.900 0.039 0.000 0.977 157 G CA -0.021 45.100 45.100 0.035 0.000 0.641 157 G HN 1.496 nan 8.290 nan 0.000 0.533 158 A N -1.181 121.653 122.820 0.023 0.000 2.593 158 A HA 1.073 5.393 4.320 0.000 0.000 0.290 158 A C -0.038 177.533 177.584 -0.021 0.000 1.126 158 A CA 0.618 52.665 52.037 0.016 0.000 0.695 158 A CB 1.461 20.477 19.000 0.028 0.000 1.290 158 A HN 2.028 nan 8.150 nan 0.000 0.414 159 S N -1.204 114.484 115.700 -0.020 0.000 2.656 159 S HA 0.949 5.420 4.470 0.000 0.000 0.273 159 S C -0.097 174.493 174.600 -0.017 0.000 1.168 159 S CA 0.026 58.209 58.200 -0.030 0.000 0.817 159 S CB 0.895 64.094 63.200 -0.002 0.000 1.146 159 S HN 2.876 nan 8.310 nan 0.000 0.475 160 G N -0.084 108.715 108.800 -0.001 0.000 2.570 160 G HA2 0.263 4.223 3.960 0.000 0.000 0.686 160 G HA3 0.263 4.223 3.960 0.000 0.000 0.686 160 G C -1.173 173.763 174.900 0.061 0.000 1.257 160 G CA -0.639 44.492 45.100 0.052 0.000 0.846 160 G HN 1.594 nan 8.290 nan 0.000 0.627 161 F N 2.957 122.892 119.950 -0.025 0.000 2.421 161 F HA 0.611 5.138 4.527 0.000 0.000 0.358 161 F C -1.749 174.047 175.800 -0.006 0.000 1.115 161 F CA -2.568 55.412 58.000 -0.034 0.000 1.160 161 F CB 1.196 40.196 39.000 0.001 0.000 1.123 161 F HN 0.281 nan 8.300 nan 0.000 0.508 162 P HA 0.015 nan 4.420 nan 0.000 0.267 162 P C 0.453 177.431 177.300 -0.538 0.000 1.209 162 P CA 0.184 62.995 63.100 -0.482 0.000 0.763 162 P CB 0.614 31.994 31.700 -0.532 0.000 0.816 163 I N 2.260 122.771 120.570 -0.098 0.000 2.927 163 I HA 0.219 4.389 4.170 0.000 0.000 0.268 163 I C 1.038 177.215 176.117 0.101 0.000 1.153 163 I CA 1.338 62.655 61.300 0.028 0.000 1.459 163 I CB -0.363 37.752 38.000 0.193 0.000 1.149 163 I HN 0.391 nan 8.210 nan 0.000 0.443 164 M N 0.112 119.836 119.600 0.206 0.000 2.790 164 M HA 0.537 5.017 4.480 0.000 0.000 0.272 164 M C -1.897 174.649 176.300 0.411 0.000 1.168 164 M CA -0.276 55.169 55.300 0.242 0.000 0.829 164 M CB 1.867 34.541 32.600 0.123 0.000 1.675 164 M HN 0.048 nan 8.290 nan 0.000 0.505 165 G N 1.723 110.740 108.800 0.361 0.000 2.677 165 G HA2 0.624 4.584 3.960 0.000 0.000 0.291 165 G HA3 0.624 4.584 3.960 0.000 0.000 0.291 165 G C -2.791 172.133 174.900 0.040 0.000 1.435 165 G CA -0.654 44.552 45.100 0.178 0.000 0.826 165 G HN 0.840 nan 8.290 nan 0.000 0.491 166 L N 0.859 121.914 121.223 -0.281 0.000 2.376 166 L HA 0.629 4.969 4.340 0.000 0.000 0.275 166 L C -0.902 175.429 176.870 -0.898 0.000 0.987 166 L CA -0.796 53.644 54.840 -0.667 0.000 0.828 166 L CB 1.920 43.365 42.059 -1.023 0.000 1.249 166 L HN 0.478 nan 8.230 nan 0.000 0.409 167 D N 3.417 122.934 120.400 -1.471 0.000 2.358 167 D HA 0.170 4.810 4.640 0.000 0.000 0.258 167 D C 0.576 176.330 176.300 -0.909 0.000 1.223 167 D CA 0.137 52.904 54.000 -2.055 0.000 0.886 167 D CB 1.198 40.597 40.800 -2.335 0.000 1.120 167 D HN 0.410 nan 8.370 nan 0.000 0.482 168 V N 1.671 121.152 119.914 -0.721 0.000 3.121 168 V HA 0.387 4.507 4.120 0.000 0.000 0.344 168 V C 0.132 176.101 176.094 -0.208 0.000 1.390 168 V CA -1.040 61.091 62.300 -0.282 0.000 1.177 168 V CB -1.110 30.552 31.823 -0.268 0.000 1.163 168 V HN 0.266 nan 8.190 nan 0.000 0.484 169 W N 1.418 122.292 121.300 -0.710 0.000 2.158 169 W HA 0.363 5.023 4.660 0.000 0.000 0.339 169 W C 1.571 177.563 176.519 -0.878 0.000 1.294 169 W CA 0.020 56.914 57.345 -0.752 0.000 1.231 169 W CB 0.538 29.353 29.460 -1.075 0.000 1.143 169 W HN 0.263 nan 8.180 nan 0.000 0.571 170 E N 0.451 120.283 120.200 -0.615 0.000 2.209 170 E HA -0.283 4.067 4.350 0.000 0.000 0.196 170 E C 1.956 178.067 176.600 -0.815 0.000 0.993 170 E CA 1.555 57.385 56.400 -0.949 0.000 0.819 170 E CB -0.224 29.105 29.700 -0.618 0.000 0.745 170 E HN 0.622 nan 8.360 nan 0.000 0.477 171 H N -0.886 117.913 119.070 -0.452 0.000 2.521 171 H HA 0.119 4.675 4.556 0.000 0.000 0.286 171 H C 1.726 176.686 175.328 -0.613 0.000 1.034 171 H CA 0.823 56.589 56.048 -0.470 0.000 1.278 171 H CB 0.023 29.428 29.762 -0.595 0.000 1.386 171 H HN 0.111 nan 8.280 nan 0.000 0.567 172 A N 0.844 123.234 122.820 -0.716 0.000 2.167 172 A HA -0.030 4.290 4.320 0.000 0.000 0.214 172 A C 1.205 178.452 177.584 -0.562 0.000 1.151 172 A CA 0.730 52.413 52.037 -0.591 0.000 0.735 172 A CB -0.525 18.166 19.000 -0.515 0.000 0.802 172 A HN 0.759 nan 8.150 nan 0.000 0.467 173 Y N -7.479 112.456 120.300 -0.608 0.000 2.795 173 Y HA 0.375 4.925 4.550 0.000 0.000 0.274 173 Y C 1.152 176.983 175.900 -0.114 0.000 1.035 173 Y CA -0.869 56.904 58.100 -0.545 0.000 1.252 173 Y CB -0.460 37.198 38.460 -1.337 0.000 1.399 173 Y HN -0.003 nan 8.280 nan 0.000 0.579 174 Y N 1.519 121.582 120.300 -0.395 0.000 2.242 174 Y HA -0.071 4.479 4.550 0.000 0.000 0.291 174 Y C 2.026 177.896 175.900 -0.051 0.000 1.137 174 Y CA 1.891 59.873 58.100 -0.196 0.000 1.181 174 Y CB -0.057 38.230 38.460 -0.287 0.000 0.989 174 Y HN 0.240 nan 8.280 nan 0.000 0.527 175 L N -0.089 121.149 121.223 0.025 0.000 2.042 175 L HA -0.268 4.072 4.340 0.000 0.000 0.210 175 L C 2.461 179.283 176.870 -0.081 0.000 1.076 175 L CA 2.141 56.979 54.840 -0.004 0.000 0.749 175 L CB -0.423 41.646 42.059 0.017 0.000 0.893 175 L HN 0.142 nan 8.230 nan 0.000 0.432 176 K N -0.524 119.818 120.400 -0.097 0.000 2.214 176 K HA -0.016 4.304 4.320 0.000 0.000 0.201 176 K C 1.734 178.066 176.600 -0.446 0.000 1.049 176 K CA 0.716 56.823 56.287 -0.299 0.000 0.978 176 K CB 0.146 32.385 32.500 -0.435 0.000 0.842 176 K HN 0.094 nan 8.250 nan 0.000 0.474 177 F N 1.301 121.204 119.950 -0.079 0.000 2.731 177 F HA 0.227 4.754 4.527 0.000 0.000 0.298 177 F C 0.764 176.440 175.800 -0.207 0.000 1.106 177 F CA -0.419 57.536 58.000 -0.075 0.000 1.329 177 F CB 0.163 39.166 39.000 0.005 0.000 1.100 177 F HN 0.003 nan 8.300 nan 0.000 0.592 178 Q N 0.742 120.336 119.800 -0.343 0.000 1.802 178 Q HA -0.361 3.980 4.340 0.000 0.000 0.387 178 Q C 1.521 177.202 176.000 -0.531 0.000 0.822 178 Q CA 1.969 57.097 55.803 -1.126 0.000 0.840 178 Q CB -1.295 27.041 28.738 -0.671 0.000 3.553 178 Q HN 0.453 nan 8.270 nan 0.000 0.735 179 N N 0.996 119.581 118.700 -0.191 0.000 2.550 179 N HA -0.111 4.629 4.740 0.000 0.000 0.186 179 N C -0.125 175.442 175.510 0.094 0.000 1.110 179 N CA 0.893 54.023 53.050 0.133 0.000 0.912 179 N CB -0.054 38.505 38.487 0.120 0.000 0.968 179 N HN 0.349 nan 8.380 nan 0.000 0.448 180 R N 1.427 121.962 120.500 0.058 0.000 4.860 180 R HA 0.161 4.501 4.340 0.000 0.000 0.191 180 R C 1.356 177.603 176.300 -0.089 0.000 1.936 180 R CA -0.249 55.873 56.100 0.036 0.000 1.609 180 R CB -0.011 30.351 30.300 0.103 0.000 1.392 180 R HN 0.241 nan 8.270 nan 0.000 0.844 181 R N 1.582 121.920 120.500 -0.270 0.000 2.103 181 R HA -0.123 4.218 4.340 0.000 0.000 0.242 181 R C -0.843 175.239 176.300 -0.363 0.000 1.142 181 R CA 1.519 57.236 56.100 -0.638 0.000 0.960 181 R CB -0.636 29.289 30.300 -0.624 0.000 0.858 181 R HN 0.229 nan 8.270 nan 0.000 0.439 182 P HA -0.140 nan 4.420 nan 0.000 0.216 182 P C 0.334 177.580 177.300 -0.090 0.000 1.150 182 P CA 1.418 64.446 63.100 -0.119 0.000 0.843 182 P CB -0.068 31.602 31.700 -0.051 0.000 0.787 183 D N -2.165 118.208 120.400 -0.046 0.000 2.178 183 D HA -0.167 4.473 4.640 0.000 0.000 0.202 183 D C 1.826 178.061 176.300 -0.110 0.000 0.974 183 D CA 0.995 55.031 54.000 0.060 0.000 0.841 183 D CB -0.861 40.107 40.800 0.280 0.000 0.953 183 D HN 0.229 nan 8.370 nan 0.000 0.478 184 Y N 1.340 121.205 120.300 -0.726 0.000 2.200 184 Y HA -0.090 4.461 4.550 0.000 0.000 0.290 184 Y C 2.072 177.702 175.900 -0.451 0.000 1.137 184 Y CA 1.029 58.433 58.100 -1.159 0.000 1.163 184 Y CB -0.453 37.137 38.460 -1.450 0.000 0.988 184 Y HN -0.133 nan 8.280 nan 0.000 0.518 185 I N 0.246 120.517 120.570 -0.499 0.000 2.286 185 I HA -0.287 3.883 4.170 0.000 0.000 0.248 185 I C 2.314 178.264 176.117 -0.277 0.000 1.115 185 I CA 1.570 62.599 61.300 -0.451 0.000 1.392 185 I CB -0.297 37.529 38.000 -0.290 0.000 1.065 185 I HN 0.094 nan 8.210 nan 0.000 0.418 186 K N 0.477 120.820 120.400 -0.095 0.000 2.097 186 K HA -0.134 4.186 4.320 0.000 0.000 0.205 186 K C 2.051 178.697 176.600 0.077 0.000 1.050 186 K CA 1.015 57.358 56.287 0.094 0.000 0.938 186 K CB 0.040 32.622 32.500 0.136 0.000 0.718 186 K HN 0.136 nan 8.250 nan 0.000 0.442 187 E N -0.314 119.919 120.200 0.055 0.000 2.204 187 E HA -0.176 4.174 4.350 0.000 0.000 0.194 187 E C 1.715 178.271 176.600 -0.074 0.000 0.989 187 E CA 0.606 57.077 56.400 0.119 0.000 0.824 187 E CB -0.191 29.750 29.700 0.402 0.000 0.756 187 E HN 0.270 nan 8.360 nan 0.000 0.477 188 F N 0.303 120.052 119.950 -0.335 0.000 2.154 188 F HA -0.218 4.309 4.527 0.000 0.000 0.301 188 F C 1.693 177.179 175.800 -0.524 0.000 1.087 188 F CA 1.375 59.064 58.000 -0.518 0.000 1.274 188 F CB -0.625 37.985 39.000 -0.650 0.000 1.009 188 F HN 0.025 nan 8.300 nan 0.000 0.485 189 W N 0.474 121.588 121.300 -0.310 0.000 2.421 189 W HA -0.176 4.484 4.660 0.000 0.000 0.270 189 W C 1.980 178.261 176.519 -0.398 0.000 1.233 189 W CA 0.602 57.729 57.345 -0.362 0.000 1.226 189 W CB -0.507 28.879 29.460 -0.122 0.000 1.121 189 W HN -0.035 nan 8.180 nan 0.000 0.579 190 N N -0.082 118.441 118.700 -0.295 0.000 2.446 190 N HA -0.065 4.675 4.740 0.000 0.000 0.179 190 N C 1.407 176.574 175.510 -0.571 0.000 1.054 190 N CA 1.531 54.279 53.050 -0.503 0.000 0.905 190 N CB 0.070 37.943 38.487 -1.023 0.000 0.973 190 N HN 0.230 nan 8.380 nan 0.000 0.448 191 V N -2.976 116.547 119.914 -0.651 0.000 3.432 191 V HA 0.303 4.424 4.120 0.000 0.000 0.298 191 V C 0.642 176.336 176.094 -0.667 0.000 1.464 191 V CA -0.461 61.466 62.300 -0.622 0.000 1.046 191 V CB 0.063 31.430 31.823 -0.760 0.000 0.887 191 V HN -0.143 nan 8.190 nan 0.000 0.441 192 V N 3.197 122.546 119.914 -0.942 0.000 2.521 192 V HA 0.360 4.480 4.120 0.000 0.000 0.286 192 V C 0.406 175.986 176.094 -0.857 0.000 1.034 192 V CA 0.162 61.804 62.300 -1.097 0.000 1.045 192 V CB 0.862 31.654 31.823 -1.718 0.000 0.974 192 V HN 0.646 nan 8.190 nan 0.000 0.480 193 N N 6.592 124.960 118.700 -0.554 0.000 2.508 193 N HA 0.130 4.870 4.740 0.000 0.000 0.253 193 N C 0.465 175.805 175.510 -0.282 0.000 1.145 193 N CA 0.064 52.922 53.050 -0.319 0.000 0.973 193 N CB 0.020 38.430 38.487 -0.128 0.000 1.305 193 N HN 0.832 nan 8.380 nan 0.000 0.506 194 W N 1.634 122.901 121.300 -0.055 0.000 2.425 194 W HA -0.068 4.592 4.660 0.000 0.000 0.277 194 W C 1.446 177.963 176.519 -0.003 0.000 1.231 194 W CA -0.178 57.146 57.345 -0.036 0.000 1.248 194 W CB 0.331 29.759 29.460 -0.054 0.000 1.117 194 W HN 0.424 nan 8.180 nan 0.000 0.568 195 D N 0.229 120.742 120.400 0.187 0.000 2.097 195 D HA -0.211 4.429 4.640 0.000 0.000 0.195 195 D C 1.851 178.227 176.300 0.126 0.000 0.989 195 D CA 1.658 55.741 54.000 0.138 0.000 0.827 195 D CB -0.511 40.346 40.800 0.095 0.000 0.966 195 D HN 0.121 nan 8.370 nan 0.000 0.456 196 E N 0.717 120.974 120.200 0.095 0.000 2.106 196 E HA -0.043 4.307 4.350 0.000 0.000 0.192 196 E C 1.843 178.519 176.600 0.127 0.000 0.984 196 E CA 1.245 57.704 56.400 0.098 0.000 0.806 196 E CB -0.296 29.447 29.700 0.072 0.000 0.750 196 E HN 0.150 nan 8.360 nan 0.000 0.458 197 A N 0.808 123.704 122.820 0.128 0.000 1.902 197 A HA -0.072 4.249 4.320 0.000 0.000 0.217 197 A C 2.439 180.174 177.584 0.253 0.000 1.181 197 A CA 2.063 54.208 52.037 0.179 0.000 0.623 197 A CB -1.008 18.115 19.000 0.205 0.000 0.818 197 A HN 0.388 nan 8.150 nan 0.000 0.443 198 A N -0.201 122.768 122.820 0.248 0.000 1.898 198 A HA 0.189 4.509 4.320 0.000 0.000 0.216 198 A C 2.499 180.237 177.584 0.256 0.000 1.181 198 A CA 1.984 54.177 52.037 0.259 0.000 0.620 198 A CB -0.982 18.135 19.000 0.194 0.000 0.819 198 A HN 1.037 nan 8.150 nan 0.000 0.442 199 A N -0.002 122.934 122.820 0.194 0.000 1.877 199 A HA -0.185 4.135 4.320 0.000 0.000 0.216 199 A C 2.258 179.958 177.584 0.193 0.000 1.186 199 A CA 1.601 53.734 52.037 0.160 0.000 0.620 199 A CB -0.477 18.600 19.000 0.128 0.000 0.822 199 A HN 0.556 nan 8.150 nan 0.000 0.443 200 R N -2.115 118.531 120.500 0.243 0.000 2.092 200 R HA -0.080 4.260 4.340 0.000 0.000 0.231 200 R C 1.988 178.549 176.300 0.434 0.000 1.119 200 R CA 1.452 57.758 56.100 0.344 0.000 0.970 200 R CB -0.475 29.984 30.300 0.266 0.000 0.864 200 R HN 0.572 nan 8.270 nan 0.000 0.440 201 F N 1.535 121.618 119.950 0.223 0.000 2.216 201 F HA -0.090 4.437 4.527 0.000 0.000 0.300 201 F C 2.157 178.036 175.800 0.133 0.000 1.085 201 F CA 1.038 59.154 58.000 0.192 0.000 1.326 201 F CB -0.273 38.810 39.000 0.139 0.000 1.027 201 F HN -0.038 nan 8.300 nan 0.000 0.497 202 A N 0.154 123.002 122.820 0.047 0.000 1.897 202 A HA 0.072 4.392 4.320 0.000 0.000 0.215 202 A C 2.415 179.938 177.584 -0.102 0.000 1.181 202 A CA 1.485 53.474 52.037 -0.080 0.000 0.620 202 A CB -1.447 17.572 19.000 0.031 0.000 0.821 202 A HN 0.429 nan 8.150 nan 0.000 0.443 203 A N -0.956 121.852 122.820 -0.019 0.000 1.897 203 A HA 0.005 4.325 4.320 0.000 0.000 0.215 203 A C 1.406 178.871 177.584 -0.199 0.000 1.181 203 A CA 1.650 53.648 52.037 -0.065 0.000 0.620 203 A CB -0.373 18.633 19.000 0.010 0.000 0.821 203 A HN 0.532 nan 8.150 nan 0.000 0.443 204 K N -1.618 118.651 120.400 -0.218 0.000 3.349 204 K HA -0.250 4.070 4.320 0.000 0.000 0.310 204 K C 0.081 176.024 176.600 -1.095 0.000 1.267 204 K CA 1.635 57.643 56.287 -0.466 0.000 0.920 204 K CB -1.859 30.460 32.500 -0.301 0.000 1.240 204 K HN 0.900 nan 8.250 nan 0.000 0.453 205 K N 0.000 119.702 120.400 -1.164 0.000 2.780 205 K HA 0.000 4.320 4.320 0.000 0.000 0.191 205 K CA 0.000 55.705 56.287 -0.971 0.000 0.838 205 K CB 0.000 32.236 32.500 -0.440 0.000 1.064 205 K HN 0.000 nan 8.250 nan 0.000 0.543