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_C 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 0.000 174.652 174.600 0.086 0.000 1.055 1 S CA 0.000 58.178 58.200 -0.037 0.000 1.107 1 S CB 0.000 63.118 63.200 -0.136 0.000 0.593 2 Y N 3.295 123.603 120.300 0.013 0.000 2.326 2 Y HA 0.612 5.162 4.550 0.000 0.000 0.333 2 Y C 1.218 177.089 175.900 -0.049 0.000 1.240 2 Y CA -0.440 57.660 58.100 -0.001 0.000 1.365 2 Y CB 0.386 38.757 38.460 -0.149 0.000 1.289 2 Y HN 0.781 nan 8.280 nan 0.000 0.548 3 T N -0.118 114.531 114.554 0.159 0.000 2.907 3 T HA 0.534 4.884 4.350 0.000 0.000 0.292 3 T C -1.071 173.641 174.700 0.020 0.000 1.043 3 T CA -1.040 61.097 62.100 0.061 0.000 1.003 3 T CB 1.631 70.546 68.868 0.079 0.000 1.084 3 T HN 0.401 nan 8.240 nan 0.000 0.483 4 L N 4.072 125.260 121.223 -0.059 0.000 2.369 4 L HA 0.439 4.779 4.340 0.000 0.000 0.279 4 L C -2.029 174.843 176.870 0.004 0.000 1.108 4 L CA -1.496 53.254 54.840 -0.149 0.000 0.852 4 L CB 0.061 41.964 42.059 -0.261 0.000 1.169 4 L HN 0.540 nan 8.230 nan 0.000 0.452 5 P HA 0.170 nan 4.420 nan 0.000 0.275 5 P C -0.930 176.475 177.300 0.174 0.000 1.227 5 P CA -0.409 62.795 63.100 0.174 0.000 0.781 5 P CB 0.843 32.703 31.700 0.267 0.000 0.906 6 S N 2.850 118.585 115.700 0.059 0.000 2.580 6 S HA 0.294 4.764 4.470 0.000 0.000 0.274 6 S C 0.563 175.027 174.600 -0.226 0.000 1.329 6 S CA -0.845 57.326 58.200 -0.048 0.000 1.036 6 S CB 0.180 63.341 63.200 -0.064 0.000 0.919 6 S HN 0.334 nan 8.310 nan 0.000 0.515 7 L N 2.342 123.249 121.223 -0.527 0.000 2.439 7 L HA 0.279 4.620 4.340 0.000 0.000 0.269 7 L C -1.341 175.142 176.870 -0.646 0.000 1.179 7 L CA -1.731 52.645 54.840 -0.774 0.000 0.828 7 L CB 0.307 41.687 42.059 -1.133 0.000 1.106 7 L HN 0.589 nan 8.230 nan 0.000 0.467 8 P HA 0.086 nan 4.420 nan 0.000 0.255 8 P C -1.286 175.811 177.300 -0.339 0.000 1.357 8 P CA 0.419 63.270 63.100 -0.415 0.000 0.839 8 P CB -0.029 31.557 31.700 -0.189 0.000 1.356 9 Y N -3.745 116.465 120.300 -0.150 0.000 2.779 9 Y HA 0.697 5.247 4.550 0.000 0.000 0.340 9 Y C -0.697 175.063 175.900 -0.232 0.000 1.252 9 Y CA -2.594 55.422 58.100 -0.140 0.000 1.072 9 Y CB -0.088 38.318 38.460 -0.090 0.000 1.343 9 Y HN -0.121 nan 8.280 nan 0.000 0.450 10 A N 0.037 122.901 122.820 0.073 0.000 2.332 10 A HA 0.400 4.720 4.320 0.000 0.000 0.258 10 A C -0.162 177.432 177.584 0.017 0.000 1.087 10 A CA -0.360 51.640 52.037 -0.061 0.000 0.802 10 A CB -0.245 18.760 19.000 0.008 0.000 1.042 10 A HN 0.809 nan 8.150 nan 0.000 0.489 11 Y N 0.250 120.598 120.300 0.080 0.000 2.403 11 Y HA -0.150 4.401 4.550 0.000 0.000 0.291 11 Y C 1.583 177.553 175.900 0.118 0.000 1.143 11 Y CA 1.997 60.153 58.100 0.093 0.000 1.257 11 Y CB -0.122 38.371 38.460 0.055 0.000 0.984 11 Y HN 0.761 nan 8.280 nan 0.000 0.550 12 D N -1.713 118.815 120.400 0.212 0.000 2.402 12 D HA 0.194 4.834 4.640 0.000 0.000 0.216 12 D C 1.576 177.925 176.300 0.080 0.000 1.128 12 D CA 0.531 54.616 54.000 0.142 0.000 0.833 12 D CB -0.438 40.426 40.800 0.107 0.000 0.971 12 D HN 0.125 nan 8.370 nan 0.000 0.503 13 A N 0.320 123.182 122.820 0.070 0.000 2.119 13 A HA 0.085 4.405 4.320 0.000 0.000 0.217 13 A C 1.915 179.439 177.584 -0.100 0.000 1.153 13 A CA 0.497 52.525 52.037 -0.016 0.000 0.692 13 A CB -0.452 18.546 19.000 -0.002 0.000 0.799 13 A HN 0.354 nan 8.150 nan 0.000 0.458 14 L N -0.178 121.005 121.223 -0.067 0.000 2.607 14 L HA 0.123 4.463 4.340 0.000 0.000 0.228 14 L C 0.125 177.011 176.870 0.026 0.000 1.123 14 L CA -0.293 54.512 54.840 -0.058 0.000 0.890 14 L CB -0.134 41.897 42.059 -0.047 0.000 1.103 14 L HN 0.254 nan 8.230 nan 0.000 0.468 15 E N 2.068 122.270 120.200 0.003 0.000 2.404 15 E HA 0.058 4.408 4.350 0.000 0.000 0.261 15 E C -1.702 174.742 176.600 -0.261 0.000 1.074 15 E CA -1.322 55.042 56.400 -0.060 0.000 0.917 15 E CB 0.697 30.387 29.700 -0.017 0.000 0.965 15 E HN -0.028 nan 8.360 nan 0.000 0.433 16 P HA 0.094 nan 4.420 nan 0.000 0.249 16 P C 0.266 177.437 177.300 -0.214 0.000 1.583 16 P CA 0.318 63.258 63.100 -0.268 0.000 0.988 16 P CB 0.192 31.771 31.700 -0.200 0.000 1.530 17 H N -0.622 118.537 119.070 0.147 0.000 2.316 17 H HA 0.181 4.737 4.556 0.000 0.000 0.314 17 H C 0.312 176.008 175.328 0.614 0.000 1.057 17 H CA 0.564 56.767 56.048 0.258 0.000 1.402 17 H CB -0.401 29.372 29.762 0.019 0.000 1.443 17 H HN 0.086 nan 8.280 nan 0.000 0.559 18 F N 3.612 123.771 119.950 0.347 0.000 2.427 18 F HA 0.159 4.687 4.527 0.000 0.000 0.346 18 F C 0.506 176.456 175.800 0.250 0.000 1.120 18 F CA -2.131 56.098 58.000 0.382 0.000 1.033 18 F CB 0.777 40.004 39.000 0.379 0.000 1.126 18 F HN 0.130 nan 8.300 nan 0.000 0.462 19 D N 3.032 123.655 120.400 0.371 0.000 2.414 19 D HA 0.002 4.642 4.640 0.000 0.000 0.242 19 D C 0.917 177.348 176.300 0.219 0.000 1.129 19 D CA -0.254 53.870 54.000 0.208 0.000 0.885 19 D CB 1.464 42.323 40.800 0.098 0.000 1.198 19 D HN 0.674 nan 8.370 nan 0.000 0.437 20 K N 1.981 122.482 120.400 0.169 0.000 2.063 20 K HA -0.305 4.015 4.320 0.000 0.000 0.208 20 K C 1.899 178.577 176.600 0.130 0.000 1.048 20 K CA 1.361 57.754 56.287 0.177 0.000 0.928 20 K CB -0.071 32.511 32.500 0.138 0.000 0.713 20 K HN 0.592 nan 8.250 nan 0.000 0.442 21 Q N 0.106 119.956 119.800 0.084 0.000 2.061 21 Q HA -0.148 4.193 4.340 0.000 0.000 0.204 21 Q C 1.669 177.710 176.000 0.068 0.000 0.984 21 Q CA 2.309 58.137 55.803 0.043 0.000 0.846 21 Q CB -0.094 28.662 28.738 0.031 0.000 0.902 21 Q HN 0.372 nan 8.270 nan 0.000 0.421 22 T N 1.024 115.652 114.554 0.124 0.000 2.777 22 T HA -0.118 4.232 4.350 0.000 0.000 0.266 22 T C 1.819 176.691 174.700 0.288 0.000 1.040 22 T CA 1.326 63.531 62.100 0.174 0.000 1.141 22 T CB -0.080 68.887 68.868 0.166 0.000 0.868 22 T HN 0.276 nan 8.240 nan 0.000 0.444 23 M N 1.015 120.812 119.600 0.327 0.000 2.108 23 M HA -0.104 4.376 4.480 0.000 0.000 0.261 23 M C 2.291 178.733 176.300 0.236 0.000 1.066 23 M CA 1.556 57.111 55.300 0.424 0.000 1.107 23 M CB -1.040 31.843 32.600 0.471 0.000 1.356 23 M HN 0.348 nan 8.290 nan 0.000 0.406 24 E N 0.599 120.737 120.200 -0.104 0.000 2.047 24 E HA -0.121 4.229 4.350 0.000 0.000 0.191 24 E C 1.993 178.490 176.600 -0.173 0.000 0.987 24 E CA 1.118 57.151 56.400 -0.612 0.000 0.799 24 E CB -0.018 29.277 29.700 -0.676 0.000 0.752 24 E HN 0.476 nan 8.360 nan 0.000 0.449 25 I N 0.037 120.605 120.570 -0.003 0.000 2.252 25 I HA -0.269 3.901 4.170 0.000 0.000 0.245 25 I C 2.519 178.791 176.117 0.258 0.000 1.102 25 I CA 1.468 62.811 61.300 0.072 0.000 1.385 25 I CB -0.512 37.541 38.000 0.087 0.000 1.064 25 I HN 0.318 nan 8.210 nan 0.000 0.414 26 H N -0.198 119.040 119.070 0.279 0.000 2.319 26 H HA -0.273 4.283 4.556 0.000 0.000 0.297 26 H C 2.462 178.100 175.328 0.516 0.000 1.097 26 H CA 1.973 58.279 56.048 0.431 0.000 1.285 26 H CB 0.068 30.184 29.762 0.590 0.000 1.368 26 H HN 0.393 nan 8.280 nan 0.000 0.495 27 H N -0.519 118.766 119.070 0.359 0.000 2.294 27 H HA -0.097 4.459 4.556 0.000 0.000 0.306 27 H C 2.314 177.727 175.328 0.142 0.000 1.065 27 H CA 1.873 58.042 56.048 0.201 0.000 1.343 27 H CB 0.006 29.713 29.762 -0.092 0.000 1.396 27 H HN 0.501 nan 8.280 nan 0.000 0.506 28 T N -1.706 112.820 114.554 -0.047 0.000 3.055 28 T HA 0.028 4.379 4.350 0.000 0.000 0.265 28 T C 1.693 176.312 174.700 -0.134 0.000 1.111 28 T CA 0.779 62.782 62.100 -0.161 0.000 1.118 28 T CB 0.193 68.998 68.868 -0.104 0.000 0.909 28 T HN 0.278 nan 8.240 nan 0.000 0.501 29 K N -0.632 119.709 120.400 -0.098 0.000 2.313 29 K HA 0.234 4.554 4.320 0.000 0.000 0.215 29 K C 2.447 178.877 176.600 -0.284 0.000 1.109 29 K CA 0.084 56.247 56.287 -0.207 0.000 0.895 29 K CB -0.006 32.330 32.500 -0.273 0.000 1.234 29 K HN 0.264 nan 8.250 nan 0.000 0.463 30 H N 0.367 119.333 119.070 -0.173 0.000 2.299 30 H HA -0.124 4.432 4.556 0.000 0.000 0.302 30 H C 2.146 177.214 175.328 -0.434 0.000 1.078 30 H CA 1.801 57.624 56.048 -0.376 0.000 1.323 30 H CB -0.277 29.256 29.762 -0.382 0.000 1.381 30 H HN 0.359 nan 8.280 nan 0.000 0.498 31 H N 0.423 119.447 119.070 -0.075 0.000 2.353 31 H HA -0.171 4.385 4.556 0.000 0.000 0.300 31 H C 2.540 177.855 175.328 -0.022 0.000 1.090 31 H CA 1.273 57.345 56.048 0.040 0.000 1.327 31 H CB 0.405 30.359 29.762 0.321 0.000 1.383 31 H HN 0.164 nan 8.280 nan 0.000 0.508 32 Q N 0.217 120.008 119.800 -0.016 0.000 2.135 32 Q HA -0.130 4.210 4.340 0.000 0.000 0.204 32 Q C 2.199 178.137 176.000 -0.103 0.000 0.981 32 Q CA 2.386 58.118 55.803 -0.118 0.000 0.856 32 Q CB -0.413 28.228 28.738 -0.162 0.000 0.902 32 Q HN 0.385 nan 8.270 nan 0.000 0.425 33 T N -0.140 114.297 114.554 -0.195 0.000 2.788 33 T HA -0.134 4.216 4.350 0.000 0.000 0.268 33 T C 1.089 175.718 174.700 -0.119 0.000 1.044 33 T CA 1.424 63.394 62.100 -0.216 0.000 1.139 33 T CB -0.402 68.258 68.868 -0.347 0.000 0.867 33 T HN 0.338 nan 8.240 nan 0.000 0.454 34 Y N 1.039 121.369 120.300 0.049 0.000 2.181 34 Y HA -0.065 4.485 4.550 0.000 0.000 0.288 34 Y C 2.564 178.521 175.900 0.096 0.000 1.146 34 Y CA -0.241 57.914 58.100 0.091 0.000 1.164 34 Y CB -1.267 37.270 38.460 0.128 0.000 0.982 34 Y HN 0.014 nan 8.280 nan 0.000 0.515 35 V N 0.602 120.631 119.914 0.192 0.000 2.261 35 V HA -0.320 3.800 4.120 0.000 0.000 0.246 35 V C 2.052 178.177 176.094 0.050 0.000 1.047 35 V CA 2.098 64.423 62.300 0.042 0.000 1.015 35 V CB -0.665 31.099 31.823 -0.097 0.000 0.642 35 V HN 0.411 nan 8.190 nan 0.000 0.446 36 N N 1.038 119.746 118.700 0.013 0.000 2.036 36 N HA -0.164 4.576 4.740 0.000 0.000 0.195 36 N C 1.601 177.122 175.510 0.018 0.000 1.037 36 N CA 1.796 54.843 53.050 -0.004 0.000 0.855 36 N CB -0.719 37.750 38.487 -0.030 0.000 1.033 36 N HN 0.473 nan 8.380 nan 0.000 0.423 37 N N 0.634 119.363 118.700 0.049 0.000 2.244 37 N HA -0.003 4.737 4.740 0.000 0.000 0.183 37 N C 1.530 177.087 175.510 0.078 0.000 1.016 37 N CA 0.974 54.062 53.050 0.065 0.000 0.866 37 N CB -0.352 38.190 38.487 0.092 0.000 0.980 37 N HN 0.273 nan 8.380 nan 0.000 0.430 38 A N 1.227 124.120 122.820 0.121 0.000 1.872 38 A HA -0.054 4.266 4.320 0.000 0.000 0.214 38 A C 2.040 179.610 177.584 -0.023 0.000 1.187 38 A CA 1.069 53.180 52.037 0.123 0.000 0.614 38 A CB -0.417 18.779 19.000 0.327 0.000 0.826 38 A HN 0.154 nan 8.150 nan 0.000 0.442 39 N N 0.679 119.346 118.700 -0.054 0.000 2.149 39 N HA -0.126 4.614 4.740 0.000 0.000 0.188 39 N C 1.839 177.302 175.510 -0.077 0.000 1.019 39 N CA 1.586 54.557 53.050 -0.132 0.000 0.857 39 N CB -0.541 37.894 38.487 -0.086 0.000 0.997 39 N HN 0.467 nan 8.380 nan 0.000 0.426 40 A N 0.672 123.472 122.820 -0.034 0.000 1.902 40 A HA 0.042 4.362 4.320 0.000 0.000 0.217 40 A C 2.302 179.874 177.584 -0.020 0.000 1.181 40 A CA 1.897 53.921 52.037 -0.022 0.000 0.623 40 A CB -0.784 18.212 19.000 -0.007 0.000 0.818 40 A HN 0.315 nan 8.150 nan 0.000 0.443 41 A N -0.711 122.100 122.820 -0.015 0.000 1.968 41 A HA 0.126 4.447 4.320 0.000 0.000 0.217 41 A C 2.000 179.569 177.584 -0.026 0.000 1.169 41 A CA 1.202 53.231 52.037 -0.013 0.000 0.638 41 A CB -0.421 18.578 19.000 -0.001 0.000 0.812 41 A HN 0.450 nan 8.150 nan 0.000 0.446 42 L N -0.847 120.345 121.223 -0.051 0.000 2.492 42 L HA -0.024 4.316 4.340 0.000 0.000 0.223 42 L C 2.275 179.126 176.870 -0.031 0.000 1.132 42 L CA 0.782 55.591 54.840 -0.051 0.000 0.850 42 L CB -0.151 41.826 42.059 -0.137 0.000 0.966 42 L HN 0.424 nan 8.230 nan 0.000 0.454 43 E N 0.936 121.115 120.200 -0.035 0.000 2.130 43 E HA -0.241 4.110 4.350 0.000 0.000 0.196 43 E C 2.124 178.724 176.600 -0.001 0.000 0.998 43 E CA 1.798 58.185 56.400 -0.022 0.000 0.806 43 E CB -0.008 29.679 29.700 -0.021 0.000 0.738 43 E HN 0.421 nan 8.360 nan 0.000 0.459 44 S N -0.925 114.781 115.700 0.009 0.000 2.593 44 S HA 0.098 4.568 4.470 0.000 0.000 0.217 44 S C 0.712 175.342 174.600 0.049 0.000 0.966 44 S CA -0.182 58.031 58.200 0.022 0.000 0.914 44 S CB -0.015 63.196 63.200 0.018 0.000 0.776 44 S HN 0.209 nan 8.310 nan 0.000 0.523 45 L N 2.228 123.493 121.223 0.069 0.000 2.599 45 L HA 0.388 4.728 4.340 0.000 0.000 0.241 45 L C -1.833 175.118 176.870 0.134 0.000 1.207 45 L CA -2.013 52.919 54.840 0.154 0.000 0.987 45 L CB 1.067 43.265 42.059 0.232 0.000 1.318 45 L HN 0.021 nan 8.230 nan 0.000 0.458 46 P HA -0.212 nan 4.420 nan 0.000 0.216 46 P C 0.876 178.177 177.300 0.002 0.000 1.150 46 P CA 1.467 64.583 63.100 0.026 0.000 0.843 46 P CB 0.397 32.103 31.700 0.009 0.000 0.787 47 E N -0.684 119.495 120.200 -0.036 0.000 2.110 47 E HA -0.145 4.205 4.350 0.000 0.000 0.193 47 E C 1.753 178.191 176.600 -0.270 0.000 0.988 47 E CA 1.237 57.516 56.400 -0.201 0.000 0.804 47 E CB -1.006 28.475 29.700 -0.365 0.000 0.745 47 E HN 0.326 nan 8.360 nan 0.000 0.458 48 F N 0.441 120.397 119.950 0.010 0.000 2.446 48 F HA 0.303 4.831 4.527 0.000 0.000 0.292 48 F C 2.355 178.164 175.800 0.016 0.000 1.096 48 F CA 0.403 58.416 58.000 0.022 0.000 1.438 48 F CB -0.427 38.587 39.000 0.023 0.000 1.107 48 F HN 0.012 nan 8.300 nan 0.000 0.546 49 A N 1.378 124.293 122.820 0.158 0.000 1.997 49 A HA -0.264 4.056 4.320 0.000 0.000 0.221 49 A C 1.841 179.441 177.584 0.027 0.000 1.172 49 A CA 2.209 54.260 52.037 0.022 0.000 0.645 49 A CB -0.956 18.034 19.000 -0.017 0.000 0.813 49 A HN 0.532 nan 8.150 nan 0.000 0.454 50 N N -0.367 118.370 118.700 0.061 0.000 2.353 50 N HA 0.126 4.866 4.740 0.000 0.000 0.185 50 N C 0.256 175.835 175.510 0.116 0.000 1.098 50 N CA -0.042 53.054 53.050 0.076 0.000 0.872 50 N CB -0.570 37.941 38.487 0.040 0.000 0.970 50 N HN 0.451 nan 8.380 nan 0.000 0.467 51 L N 1.050 122.359 121.223 0.142 0.000 2.439 51 L HA 0.319 4.659 4.340 0.000 0.000 0.269 51 L C -1.988 175.009 176.870 0.211 0.000 1.179 51 L CA -1.820 53.111 54.840 0.150 0.000 0.828 51 L CB 0.020 42.173 42.059 0.157 0.000 1.106 51 L HN -0.142 nan 8.230 nan 0.000 0.467 52 P HA -0.048 nan 4.420 nan 0.000 0.268 52 P C 0.707 178.084 177.300 0.127 0.000 1.205 52 P CA -0.126 63.053 63.100 0.131 0.000 0.771 52 P CB 0.877 32.621 31.700 0.073 0.000 0.858 53 V N 2.867 122.805 119.914 0.040 0.000 2.380 53 V HA -0.294 3.826 4.120 0.000 0.000 0.251 53 V C 1.651 177.732 176.094 -0.020 0.000 1.063 53 V CA 2.195 64.474 62.300 -0.035 0.000 1.055 53 V CB -0.847 30.742 31.823 -0.390 0.000 0.657 53 V HN 0.508 nan 8.190 nan 0.000 0.455 54 E N -0.016 120.156 120.200 -0.047 0.000 2.204 54 E HA -0.221 4.129 4.350 0.000 0.000 0.195 54 E C 2.093 178.699 176.600 0.010 0.000 0.990 54 E CA 1.478 57.856 56.400 -0.037 0.000 0.821 54 E CB -0.164 29.519 29.700 -0.028 0.000 0.750 54 E HN 0.870 nan 8.360 nan 0.000 0.477 55 E N 0.164 120.392 120.200 0.046 0.000 2.086 55 E HA -0.121 4.230 4.350 0.000 0.000 0.190 55 E C 1.929 178.585 176.600 0.094 0.000 0.975 55 E CA 0.298 56.737 56.400 0.065 0.000 0.813 55 E CB -0.041 29.704 29.700 0.074 0.000 0.768 55 E HN 0.199 nan 8.360 nan 0.000 0.457 56 L N 2.016 123.319 121.223 0.132 0.000 2.042 56 L HA -0.146 4.194 4.340 0.000 0.000 0.210 56 L C 2.249 179.181 176.870 0.103 0.000 1.076 56 L CA 1.801 56.744 54.840 0.172 0.000 0.749 56 L CB -0.529 41.674 42.059 0.240 0.000 0.893 56 L HN 0.479 nan 8.230 nan 0.000 0.432 57 I N -3.179 117.426 120.570 0.058 0.000 3.334 57 I HA -0.060 4.110 4.170 0.000 0.000 0.282 57 I C 1.613 177.733 176.117 0.005 0.000 1.313 57 I CA 1.180 62.489 61.300 0.015 0.000 1.396 57 I CB -1.129 36.853 38.000 -0.029 0.000 1.054 57 I HN 0.419 nan 8.210 nan 0.000 0.495 58 T N -2.530 112.040 114.554 0.026 0.000 3.086 58 T HA 0.233 4.583 4.350 0.000 0.000 0.250 58 T C 1.076 175.802 174.700 0.043 0.000 1.074 58 T CA -0.246 61.868 62.100 0.022 0.000 0.988 58 T CB 0.020 68.903 68.868 0.025 0.000 0.988 58 T HN 0.412 nan 8.240 nan 0.000 0.530 59 K N 0.929 121.369 120.400 0.067 0.000 2.564 59 K HA 0.389 4.709 4.320 0.000 0.000 0.205 59 K C 1.132 177.763 176.600 0.053 0.000 1.053 59 K CA -0.207 56.138 56.287 0.096 0.000 1.072 59 K CB 0.357 32.974 32.500 0.194 0.000 0.822 59 K HN 0.288 nan 8.250 nan 0.000 0.497 60 L N 0.737 121.966 121.223 0.009 0.000 2.129 60 L HA -0.206 4.134 4.340 0.000 0.000 0.212 60 L C 1.085 177.930 176.870 -0.042 0.000 1.087 60 L CA 1.379 56.197 54.840 -0.037 0.000 0.757 60 L CB -0.300 41.746 42.059 -0.021 0.000 0.896 60 L HN 0.136 nan 8.230 nan 0.000 0.434 61 D N -0.815 119.582 120.400 -0.005 0.000 2.363 61 D HA -0.088 4.552 4.640 0.000 0.000 0.226 61 D C 1.942 178.253 176.300 0.019 0.000 1.020 61 D CA 0.512 54.514 54.000 0.002 0.000 0.892 61 D CB 0.192 41.001 40.800 0.013 0.000 0.900 61 D HN 0.358 nan 8.370 nan 0.000 0.531 62 Q N -0.651 119.170 119.800 0.035 0.000 2.384 62 Q HA 0.183 4.523 4.340 0.000 0.000 0.207 62 Q C 0.372 176.410 176.000 0.063 0.000 0.904 62 Q CA 0.000 55.874 55.803 0.118 0.000 0.933 62 Q CB 0.873 29.774 28.738 0.271 0.000 1.077 62 Q HN 0.272 nan 8.270 nan 0.000 0.522 63 L N 1.842 122.959 121.223 -0.175 0.000 2.453 63 L HA 0.216 4.556 4.340 0.000 0.000 0.261 63 L C -2.000 174.791 176.870 -0.132 0.000 1.179 63 L CA -2.011 52.614 54.840 -0.359 0.000 0.813 63 L CB -0.146 41.651 42.059 -0.436 0.000 1.110 63 L HN -0.096 nan 8.230 nan 0.000 0.466 64 P HA 0.001 nan 4.420 nan 0.000 0.267 64 P C 0.064 177.340 177.300 -0.041 0.000 1.200 64 P CA -0.058 63.022 63.100 -0.032 0.000 0.772 64 P CB 0.730 32.420 31.700 -0.017 0.000 0.855 65 A N 3.172 125.981 122.820 -0.017 0.000 1.917 65 A HA -0.239 4.081 4.320 0.000 0.000 0.219 65 A C 1.529 179.104 177.584 -0.015 0.000 1.182 65 A CA 2.259 54.288 52.037 -0.014 0.000 0.633 65 A CB -1.364 17.634 19.000 -0.003 0.000 0.819 65 A HN 0.682 nan 8.150 nan 0.000 0.448 66 D N -1.359 119.034 120.400 -0.013 0.000 2.363 66 D HA -0.036 4.604 4.640 0.000 0.000 0.226 66 D C 1.182 177.473 176.300 -0.015 0.000 1.020 66 D CA 0.684 54.679 54.000 -0.009 0.000 0.892 66 D CB 0.000 40.799 40.800 -0.003 0.000 0.900 66 D HN 0.368 nan 8.370 nan 0.000 0.531 67 K N -0.259 120.120 120.400 -0.035 0.000 2.412 67 K HA 0.102 4.422 4.320 0.000 0.000 0.202 67 K C 1.626 178.193 176.600 -0.055 0.000 1.102 67 K CA -0.295 55.963 56.287 -0.049 0.000 1.027 67 K CB 0.662 33.111 32.500 -0.085 0.000 0.931 67 K HN 0.014 nan 8.250 nan 0.000 0.557 68 K N 1.367 121.736 120.400 -0.051 0.000 2.009 68 K HA -0.097 4.223 4.320 0.000 0.000 0.210 68 K C 1.620 178.213 176.600 -0.012 0.000 1.049 68 K CA 1.728 57.989 56.287 -0.043 0.000 0.929 68 K CB 0.028 32.510 32.500 -0.031 0.000 0.714 68 K HN -0.008 nan 8.250 nan 0.000 0.440 69 T N 0.997 115.554 114.554 0.005 0.000 2.737 69 T HA -0.124 4.226 4.350 0.000 0.000 0.265 69 T C 1.819 176.545 174.700 0.044 0.000 1.038 69 T CA 1.305 63.422 62.100 0.028 0.000 1.144 69 T CB -0.324 68.564 68.868 0.033 0.000 0.866 69 T HN 0.068 nan 8.240 nan 0.000 0.434 70 V N 1.058 120.995 119.914 0.039 0.000 2.407 70 V HA -0.084 4.036 4.120 0.000 0.000 0.248 70 V C 2.183 178.317 176.094 0.067 0.000 1.055 70 V CA 1.595 63.929 62.300 0.058 0.000 1.049 70 V CB -0.428 31.421 31.823 0.043 0.000 0.662 70 V HN 0.467 nan 8.190 nan 0.000 0.455 71 L N -0.341 120.906 121.223 0.039 0.000 2.179 71 L HA -0.025 4.315 4.340 0.000 0.000 0.208 71 L C 2.702 179.606 176.870 0.057 0.000 1.096 71 L CA 1.577 56.448 54.840 0.051 0.000 0.779 71 L CB -0.590 41.471 42.059 0.003 0.000 0.922 71 L HN 0.322 nan 8.230 nan 0.000 0.443 72 R N 0.538 121.060 120.500 0.036 0.000 2.083 72 R HA -0.194 4.146 4.340 0.000 0.000 0.237 72 R C 2.000 178.330 176.300 0.049 0.000 1.137 72 R CA 2.000 58.120 56.100 0.033 0.000 0.951 72 R CB -0.159 30.159 30.300 0.030 0.000 0.851 72 R HN 0.349 nan 8.270 nan 0.000 0.434 73 N N 0.605 119.351 118.700 0.078 0.000 2.106 73 N HA -0.116 4.624 4.740 0.000 0.000 0.188 73 N C 1.340 176.893 175.510 0.070 0.000 1.029 73 N CA 1.466 54.579 53.050 0.104 0.000 0.848 73 N CB -0.425 38.158 38.487 0.159 0.000 1.007 73 N HN 0.378 nan 8.380 nan 0.000 0.423 74 N N 0.534 119.310 118.700 0.126 0.000 2.336 74 N HA 0.067 4.807 4.740 0.000 0.000 0.177 74 N C 1.573 177.187 175.510 0.173 0.000 1.018 74 N CA 0.678 53.839 53.050 0.186 0.000 0.878 74 N CB -0.003 38.633 38.487 0.249 0.000 0.997 74 N HN 0.154 nan 8.380 nan 0.000 0.433 75 A N 1.066 123.992 122.820 0.176 0.000 1.969 75 A HA 0.060 4.380 4.320 0.000 0.000 0.218 75 A C 2.316 179.935 177.584 0.058 0.000 1.169 75 A CA 1.698 53.862 52.037 0.212 0.000 0.635 75 A CB -1.005 18.127 19.000 0.220 0.000 0.810 75 A HN 0.330 nan 8.150 nan 0.000 0.445 76 G N -0.321 108.476 108.800 -0.006 0.000 2.421 76 G HA2 0.015 3.975 3.960 0.000 0.000 0.216 76 G HA3 0.015 3.975 3.960 0.000 0.000 0.216 76 G C 1.533 176.319 174.900 -0.191 0.000 1.171 76 G CA 1.221 46.264 45.100 -0.095 0.000 0.775 76 G HN 0.668 nan 8.290 nan 0.000 0.543 77 G N -0.138 108.487 108.800 -0.292 0.000 2.418 77 G HA2 -0.264 3.696 3.960 0.000 0.000 0.217 77 G HA3 -0.264 3.696 3.960 0.000 0.000 0.217 77 G C 1.645 176.450 174.900 -0.158 0.000 1.158 77 G CA 1.420 46.161 45.100 -0.599 0.000 0.771 77 G HN 0.535 nan 8.290 nan 0.000 0.545 78 H N 1.345 120.363 119.070 -0.086 0.000 2.321 78 H HA 0.148 4.704 4.556 0.000 0.000 0.300 78 H C 2.649 177.956 175.328 -0.035 0.000 1.087 78 H CA 1.733 57.825 56.048 0.073 0.000 1.319 78 H CB -0.489 29.310 29.762 0.061 0.000 1.379 78 H HN 0.262 nan 8.280 nan 0.000 0.501 79 A N 0.648 123.337 122.820 -0.219 0.000 1.877 79 A HA -0.191 4.130 4.320 0.000 0.000 0.216 79 A C 2.301 179.705 177.584 -0.301 0.000 1.186 79 A CA 1.647 53.502 52.037 -0.303 0.000 0.620 79 A CB -0.434 18.424 19.000 -0.236 0.000 0.822 79 A HN 0.525 nan 8.150 nan 0.000 0.443 80 N N -0.332 118.140 118.700 -0.381 0.000 2.084 80 N HA -0.140 4.600 4.740 0.000 0.000 0.190 80 N C 1.513 176.640 175.510 -0.638 0.000 1.030 80 N CA 1.861 54.515 53.050 -0.660 0.000 0.849 80 N CB -0.702 37.069 38.487 -1.192 0.000 1.012 80 N HN 0.722 nan 8.380 nan 0.000 0.423 81 H N -0.154 118.632 119.070 -0.473 0.000 2.428 81 H HA 0.169 4.725 4.556 0.000 0.000 0.296 81 H C 2.106 177.096 175.328 -0.563 0.000 1.062 81 H CA 1.171 56.858 56.048 -0.602 0.000 1.350 81 H CB 0.003 29.247 29.762 -0.865 0.000 1.403 81 H HN 0.099 nan 8.280 nan 0.000 0.533 82 S N 0.260 115.899 115.700 -0.101 0.000 2.368 82 S HA -0.139 4.331 4.470 0.000 0.000 0.225 82 S C 2.143 176.778 174.600 0.058 0.000 1.030 82 S CA 1.115 59.400 58.200 0.142 0.000 0.999 82 S CB -0.311 62.887 63.200 -0.004 0.000 0.844 82 S HN 0.366 nan 8.310 nan 0.000 0.459 83 L N 0.194 121.391 121.223 -0.043 0.000 2.056 83 L HA -0.067 4.273 4.340 0.000 0.000 0.207 83 L C 2.171 179.099 176.870 0.097 0.000 1.078 83 L CA 1.412 56.263 54.840 0.018 0.000 0.749 83 L CB -0.345 41.705 42.059 -0.015 0.000 0.901 83 L HN 0.234 nan 8.230 nan 0.000 0.433 84 F N 0.289 120.133 119.950 -0.177 0.000 2.065 84 F HA -0.265 4.262 4.527 0.000 0.000 0.298 84 F C 1.949 177.780 175.800 0.053 0.000 1.112 84 F CA 1.796 59.721 58.000 -0.124 0.000 1.212 84 F CB -0.943 37.854 39.000 -0.339 0.000 0.975 84 F HN 0.162 nan 8.300 nan 0.000 0.476 85 W N 0.452 121.873 121.300 0.202 0.000 2.338 85 W HA -0.211 4.449 4.660 0.000 0.000 0.304 85 W C 2.401 178.979 176.519 0.099 0.000 1.212 85 W CA 1.061 58.470 57.345 0.107 0.000 1.264 85 W CB -0.587 28.935 29.460 0.103 0.000 1.142 85 W HN -0.099 nan 8.180 nan 0.000 0.512 86 K N -0.228 120.345 120.400 0.289 0.000 2.365 86 K HA 0.009 4.329 4.320 0.000 0.000 0.199 86 K C 2.001 178.683 176.600 0.136 0.000 1.045 86 K CA 0.945 57.346 56.287 0.191 0.000 0.962 86 K CB -0.373 32.213 32.500 0.143 0.000 0.759 86 K HN 0.181 nan 8.250 nan 0.000 0.469 87 G N 0.525 109.388 108.800 0.104 0.000 3.233 87 G HA2 0.152 4.112 3.960 0.000 0.000 0.227 87 G HA3 0.152 4.112 3.960 0.000 0.000 0.227 87 G C 0.029 174.891 174.900 -0.064 0.000 1.175 87 G CA -0.128 44.995 45.100 0.038 0.000 0.781 87 G HN -0.001 nan 8.290 nan 0.000 0.542 88 L N -0.223 120.976 121.223 -0.041 0.000 2.362 88 L HA 0.742 5.082 4.340 0.000 0.000 0.271 88 L C -0.298 176.469 176.870 -0.172 0.000 1.002 88 L CA -0.958 53.775 54.840 -0.178 0.000 0.818 88 L CB 2.604 44.544 42.059 -0.199 0.000 1.298 88 L HN -0.024 nan 8.230 nan 0.000 0.420 89 K N 2.262 122.483 120.400 -0.298 0.000 2.688 89 K HA 0.252 4.572 4.320 0.000 0.000 0.270 89 K C -1.715 174.745 176.600 -0.234 0.000 1.013 89 K CA -0.742 55.396 56.287 -0.248 0.000 0.924 89 K CB 1.545 33.989 32.500 -0.094 0.000 1.378 89 K HN 0.462 nan 8.250 nan 0.000 0.402 90 K N 0.746 121.031 120.400 -0.192 0.000 2.126 90 K HA 0.403 4.723 4.320 0.000 0.000 0.257 90 K C 0.701 177.261 176.600 -0.067 0.000 1.007 90 K CA 0.694 56.908 56.287 -0.121 0.000 0.928 90 K CB 1.084 33.548 32.500 -0.059 0.000 1.013 90 K HN 0.861 nan 8.250 nan 0.000 0.473 91 G N 0.711 109.487 108.800 -0.040 0.000 2.179 91 G HA2 -0.288 3.672 3.960 0.000 0.000 0.260 91 G HA3 -0.288 3.672 3.960 0.000 0.000 0.260 91 G C 0.288 175.194 174.900 0.009 0.000 0.977 91 G CA 0.721 45.815 45.100 -0.009 0.000 0.641 91 G HN 0.724 nan 8.290 nan 0.000 0.533 92 T N -1.733 112.830 114.554 0.015 0.000 2.847 92 T HA 0.676 5.026 4.350 0.000 0.000 0.279 92 T C -0.033 174.753 174.700 0.144 0.000 0.984 92 T CA 0.487 62.634 62.100 0.078 0.000 0.988 92 T CB 2.225 71.148 68.868 0.093 0.000 1.040 92 T HN 0.470 nan 8.240 nan 0.000 0.528 93 T N 2.244 116.886 114.554 0.148 0.000 2.881 93 T HA 0.443 4.793 4.350 0.000 0.000 0.290 93 T C -0.701 173.967 174.700 -0.053 0.000 1.000 93 T CA -0.719 61.418 62.100 0.061 0.000 0.978 93 T CB 1.321 70.184 68.868 -0.009 0.000 0.997 93 T HN 0.752 nan 8.240 nan 0.000 0.443 94 L N 5.255 126.231 121.223 -0.412 0.000 2.418 94 L HA 0.443 4.783 4.340 0.000 0.000 0.274 94 L C 0.132 176.748 176.870 -0.424 0.000 1.135 94 L CA 0.823 55.161 54.840 -0.837 0.000 0.870 94 L CB -0.491 40.689 42.059 -1.465 0.000 1.154 94 L HN 0.857 nan 8.230 nan 0.000 0.462 95 Q N 3.710 123.335 119.800 -0.293 0.000 2.832 95 Q HA 0.700 5.041 4.340 0.000 0.000 0.322 95 Q C 0.182 176.102 176.000 -0.133 0.000 0.842 95 Q CA -0.733 54.959 55.803 -0.185 0.000 0.780 95 Q CB 0.309 28.982 28.738 -0.109 0.000 1.411 95 Q HN 0.976 nan 8.270 nan 0.000 0.490 96 G N 0.883 109.632 108.800 -0.085 0.000 2.578 96 G HA2 -0.334 3.626 3.960 0.000 0.000 0.275 96 G HA3 -0.334 3.626 3.960 0.000 0.000 0.275 96 G C 0.096 174.970 174.900 -0.043 0.000 1.271 96 G CA 0.660 45.736 45.100 -0.041 0.000 0.941 96 G HN 0.786 nan 8.290 nan 0.000 0.564 97 D N -0.483 119.934 120.400 0.028 0.000 2.116 97 D HA -0.106 4.534 4.640 0.000 0.000 0.193 97 D C 2.550 178.815 176.300 -0.058 0.000 0.998 97 D CA 1.678 55.734 54.000 0.093 0.000 0.836 97 D CB -0.247 40.716 40.800 0.271 0.000 0.951 97 D HN 0.379 nan 8.370 nan 0.000 0.449 98 L N 1.288 122.390 121.223 -0.202 0.000 2.012 98 L HA -0.173 4.167 4.340 0.000 0.000 0.210 98 L C 2.134 178.713 176.870 -0.486 0.000 1.073 98 L CA 1.912 56.376 54.840 -0.627 0.000 0.748 98 L CB -0.549 41.274 42.059 -0.394 0.000 0.891 98 L HN -0.104 nan 8.230 nan 0.000 0.431 99 K N -0.637 119.549 120.400 -0.357 0.000 2.032 99 K HA -0.179 4.141 4.320 0.000 0.000 0.209 99 K C 2.000 178.450 176.600 -0.249 0.000 1.048 99 K CA 1.482 57.556 56.287 -0.355 0.000 0.927 99 K CB -0.334 31.981 32.500 -0.308 0.000 0.712 99 K HN 0.447 nan 8.250 nan 0.000 0.441 100 A N 1.191 123.906 122.820 -0.175 0.000 1.865 100 A HA -0.167 4.153 4.320 0.000 0.000 0.217 100 A C 2.424 179.950 177.584 -0.098 0.000 1.191 100 A CA 2.218 54.193 52.037 -0.103 0.000 0.623 100 A CB -1.221 17.750 19.000 -0.049 0.000 0.826 100 A HN 0.524 nan 8.150 nan 0.000 0.444 101 A N -0.456 122.286 122.820 -0.131 0.000 1.940 101 A HA -0.136 4.184 4.320 0.000 0.000 0.219 101 A C 2.158 179.683 177.584 -0.099 0.000 1.176 101 A CA 1.681 53.659 52.037 -0.099 0.000 0.631 101 A CB -0.629 18.265 19.000 -0.177 0.000 0.814 101 A HN 0.530 nan 8.150 nan 0.000 0.446 102 I N -0.755 119.711 120.570 -0.174 0.000 2.202 102 I HA -0.249 3.921 4.170 0.000 0.000 0.242 102 I C 2.502 178.673 176.117 0.089 0.000 1.091 102 I CA 1.641 62.908 61.300 -0.056 0.000 1.368 102 I CB -0.337 37.438 38.000 -0.375 0.000 1.058 102 I HN 0.416 nan 8.210 nan 0.000 0.410 103 E N 0.159 120.346 120.200 -0.022 0.000 2.153 103 E HA -0.261 4.089 4.350 0.000 0.000 0.194 103 E C 2.242 178.857 176.600 0.025 0.000 0.988 103 E CA 0.842 57.248 56.400 0.011 0.000 0.811 103 E CB -0.090 29.586 29.700 -0.039 0.000 0.746 103 E HN 0.334 nan 8.360 nan 0.000 0.466 104 R N 0.682 121.181 120.500 -0.002 0.000 2.119 104 R HA -0.114 4.227 4.340 0.000 0.000 0.222 104 R C 0.848 177.122 176.300 -0.044 0.000 1.088 104 R CA 1.357 57.448 56.100 -0.014 0.000 0.984 104 R CB 0.256 30.549 30.300 -0.012 0.000 0.884 104 R HN 0.050 nan 8.270 nan 0.000 0.447 105 D N -0.891 119.458 120.400 -0.086 0.000 2.327 105 D HA -0.001 4.639 4.640 0.000 0.000 0.205 105 D C 0.562 176.573 176.300 -0.481 0.000 0.989 105 D CA 0.774 54.599 54.000 -0.293 0.000 0.873 105 D CB 0.286 40.839 40.800 -0.412 0.000 0.955 105 D HN 0.231 nan 8.370 nan 0.000 0.515 106 F N -0.978 119.002 119.950 0.050 0.000 2.706 106 F HA 0.327 4.854 4.527 0.000 0.000 0.313 106 F C 1.905 177.740 175.800 0.059 0.000 1.096 106 F CA 0.155 58.209 58.000 0.091 0.000 1.219 106 F CB 1.101 40.208 39.000 0.178 0.000 1.051 106 F HN 0.011 nan 8.300 nan 0.000 0.568 107 G N 0.641 109.530 108.800 0.149 0.000 2.454 107 G HA2 -0.256 3.704 3.960 0.000 0.000 0.225 107 G HA3 -0.256 3.704 3.960 0.000 0.000 0.225 107 G C 0.354 175.300 174.900 0.077 0.000 1.138 107 G CA 0.285 45.439 45.100 0.090 0.000 0.667 107 G HN 0.821 nan 8.290 nan 0.000 0.512 108 S N -1.946 113.822 115.700 0.114 0.000 2.587 108 S HA 0.647 5.117 4.470 0.000 0.000 0.269 108 S C 0.677 175.314 174.600 0.063 0.000 1.154 108 S CA 0.383 58.614 58.200 0.053 0.000 0.824 108 S CB 1.494 64.707 63.200 0.021 0.000 1.118 108 S HN 1.033 nan 8.310 nan 0.000 0.462 109 V N 1.327 121.229 119.914 -0.020 0.000 2.295 109 V HA -0.124 3.996 4.120 0.000 0.000 0.246 109 V C 2.073 178.141 176.094 -0.044 0.000 1.049 109 V CA 2.380 64.652 62.300 -0.046 0.000 1.024 109 V CB -0.868 30.856 31.823 -0.165 0.000 0.648 109 V HN 0.927 nan 8.190 nan 0.000 0.447 110 D N -0.157 120.190 120.400 -0.088 0.000 2.178 110 D HA -0.140 4.500 4.640 0.000 0.000 0.201 110 D C 2.031 178.289 176.300 -0.069 0.000 0.980 110 D CA 1.186 55.114 54.000 -0.119 0.000 0.842 110 D CB -0.425 40.318 40.800 -0.095 0.000 0.948 110 D HN 0.565 nan 8.370 nan 0.000 0.472 111 N N -0.445 118.262 118.700 0.012 0.000 2.106 111 N HA -0.137 4.603 4.740 0.000 0.000 0.188 111 N C 1.738 177.279 175.510 0.052 0.000 1.029 111 N CA 0.479 53.570 53.050 0.068 0.000 0.848 111 N CB -0.135 38.443 38.487 0.151 0.000 1.007 111 N HN 0.100 nan 8.380 nan 0.000 0.423 112 F N 2.506 122.375 119.950 -0.134 0.000 2.102 112 F HA -0.075 4.452 4.527 0.000 0.000 0.298 112 F C 2.020 177.692 175.800 -0.213 0.000 1.105 112 F CA 1.345 59.062 58.000 -0.472 0.000 1.239 112 F CB -0.186 38.395 39.000 -0.699 0.000 0.991 112 F HN -0.193 nan 8.300 nan 0.000 0.474 113 K N 0.465 120.486 120.400 -0.633 0.000 2.063 113 K HA -0.146 4.175 4.320 0.000 0.000 0.208 113 K C 2.367 178.876 176.600 -0.152 0.000 1.048 113 K CA 1.315 57.227 56.287 -0.626 0.000 0.928 113 K CB -0.605 31.454 32.500 -0.735 0.000 0.713 113 K HN 0.405 nan 8.250 nan 0.000 0.442 114 A N 1.395 124.143 122.820 -0.121 0.000 1.902 114 A HA -0.238 4.082 4.320 0.000 0.000 0.217 114 A C 2.073 179.659 177.584 0.003 0.000 1.181 114 A CA 1.753 53.780 52.037 -0.017 0.000 0.623 114 A CB -0.458 18.537 19.000 -0.009 0.000 0.818 114 A HN 0.420 nan 8.150 nan 0.000 0.443 115 E N -1.423 118.763 120.200 -0.024 0.000 2.077 115 E HA -0.199 4.151 4.350 0.000 0.000 0.193 115 E C 1.757 178.362 176.600 0.010 0.000 0.989 115 E CA 1.302 57.718 56.400 0.026 0.000 0.800 115 E CB -0.278 29.483 29.700 0.103 0.000 0.746 115 E HN 0.576 nan 8.360 nan 0.000 0.452 116 F N 1.692 121.517 119.950 -0.208 0.000 2.102 116 F HA -0.124 4.403 4.527 0.000 0.000 0.298 116 F C 2.007 177.765 175.800 -0.071 0.000 1.105 116 F CA 1.855 59.771 58.000 -0.140 0.000 1.239 116 F CB -0.020 38.846 39.000 -0.222 0.000 0.991 116 F HN 0.031 nan 8.300 nan 0.000 0.474 117 E N 0.070 120.362 120.200 0.155 0.000 2.118 117 E HA -0.237 4.114 4.350 0.000 0.000 0.195 117 E C 2.130 178.681 176.600 -0.082 0.000 0.992 117 E CA 1.474 57.905 56.400 0.052 0.000 0.804 117 E CB -0.123 29.674 29.700 0.161 0.000 0.741 117 E HN 0.450 nan 8.360 nan 0.000 0.458 118 K N 0.341 120.708 120.400 -0.055 0.000 2.025 118 K HA -0.091 4.229 4.320 0.000 0.000 0.207 118 K C 2.264 178.800 176.600 -0.107 0.000 1.049 118 K CA 1.070 57.322 56.287 -0.058 0.000 0.933 118 K CB -0.150 32.340 32.500 -0.016 0.000 0.714 118 K HN 0.050 nan 8.250 nan 0.000 0.438 119 A N 1.682 124.408 122.820 -0.156 0.000 1.902 119 A HA -0.109 4.211 4.320 0.000 0.000 0.217 119 A C 2.397 179.816 177.584 -0.276 0.000 1.181 119 A CA 1.844 53.770 52.037 -0.186 0.000 0.623 119 A CB -0.631 18.248 19.000 -0.201 0.000 0.818 119 A HN 0.337 nan 8.150 nan 0.000 0.443 120 A N -0.232 122.328 122.820 -0.434 0.000 1.902 120 A HA 0.181 4.501 4.320 0.000 0.000 0.217 120 A C 2.467 179.884 177.584 -0.278 0.000 1.181 120 A CA 2.057 53.823 52.037 -0.451 0.000 0.623 120 A CB -0.905 17.754 19.000 -0.569 0.000 0.818 120 A HN 1.037 nan 8.150 nan 0.000 0.443 121 A N -1.084 121.612 122.820 -0.206 0.000 1.970 121 A HA 0.062 4.382 4.320 0.000 0.000 0.216 121 A C 2.273 179.808 177.584 -0.082 0.000 1.170 121 A CA 1.654 53.608 52.037 -0.139 0.000 0.645 121 A CB -0.523 18.417 19.000 -0.100 0.000 0.816 121 A HN 0.404 nan 8.150 nan 0.000 0.447 122 S N -0.613 115.044 115.700 -0.073 0.000 2.522 122 S HA 0.016 4.487 4.470 0.000 0.000 0.227 122 S C 1.148 175.752 174.600 0.008 0.000 0.986 122 S CA 0.145 58.334 58.200 -0.019 0.000 0.929 122 S CB -0.238 62.949 63.200 -0.022 0.000 0.769 122 S HN 0.509 nan 8.310 nan 0.000 0.529 123 R N 2.025 122.497 120.500 -0.047 0.000 2.413 123 R HA 0.130 4.470 4.340 0.000 0.000 0.333 123 R C -0.932 175.359 176.300 -0.015 0.000 1.074 123 R CA -0.621 55.457 56.100 -0.037 0.000 0.982 123 R CB -1.464 28.771 30.300 -0.109 0.000 0.981 123 R HN 0.062 nan 8.270 nan 0.000 0.452 124 F N 5.056 124.949 119.950 -0.096 0.000 2.467 124 F HA 0.455 4.982 4.527 0.000 0.000 0.362 124 F C 1.228 176.949 175.800 -0.131 0.000 1.090 124 F CA 1.538 59.479 58.000 -0.099 0.000 1.202 124 F CB 0.549 39.505 39.000 -0.074 0.000 1.113 124 F HN 0.873 nan 8.300 nan 0.000 0.541 125 G N 3.327 111.716 108.800 -0.686 0.000 2.484 125 G HA2 -0.157 3.803 3.960 0.000 0.000 0.225 125 G HA3 -0.157 3.803 3.960 0.000 0.000 0.225 125 G C -0.841 173.750 174.900 -0.514 0.000 1.250 125 G CA -0.453 44.313 45.100 -0.557 0.000 0.926 125 G HN 0.808 nan 8.290 nan 0.000 0.581 126 S N 0.431 115.753 115.700 -0.631 0.000 2.585 126 S HA 0.825 5.295 4.470 0.000 0.000 0.277 126 S C 0.704 174.932 174.600 -0.619 0.000 1.241 126 S CA 0.816 58.405 58.200 -1.018 0.000 1.041 126 S CB 1.204 63.202 63.200 -2.004 0.000 0.987 126 S HN 2.241 nan 8.310 nan 0.000 0.512 127 G N 0.601 109.137 108.800 -0.441 0.000 2.325 127 G HA2 0.449 4.409 3.960 0.000 0.000 0.295 127 G HA3 0.449 4.409 3.960 0.000 0.000 0.295 127 G C -2.616 172.232 174.900 -0.087 0.000 1.274 127 G CA -0.880 44.236 45.100 0.025 0.000 0.857 127 G HN 0.549 nan 8.290 nan 0.000 0.499 128 W N -0.253 120.955 121.300 -0.152 0.000 3.033 128 W HA 0.757 5.417 4.660 0.000 0.000 0.336 128 W C 0.035 176.185 176.519 -0.615 0.000 1.173 128 W CA -0.255 56.779 57.345 -0.519 0.000 1.185 128 W CB 2.537 31.508 29.460 -0.816 0.000 1.425 128 W HN 0.927 nan 8.180 nan 0.000 0.536 129 A N 1.910 124.390 122.820 -0.568 0.000 2.318 129 A HA 0.883 5.203 4.320 0.000 0.000 0.324 129 A C -1.854 175.489 177.584 -0.401 0.000 1.170 129 A CA -0.514 51.207 52.037 -0.527 0.000 0.810 129 A CB 0.465 18.939 19.000 -0.877 0.000 1.198 129 A HN 0.646 nan 8.150 nan 0.000 0.484 130 W N 1.043 122.423 121.300 0.132 0.000 2.882 130 W HA 0.606 5.266 4.660 0.000 0.000 0.345 130 W C -0.733 176.060 176.519 0.458 0.000 1.125 130 W CA -0.738 56.793 57.345 0.310 0.000 1.167 130 W CB 1.884 31.439 29.460 0.158 0.000 1.431 130 W HN 0.526 nan 8.180 nan 0.000 0.543 131 L N 4.177 125.839 121.223 0.732 0.000 2.316 131 L HA 0.758 5.098 4.340 0.000 0.000 0.280 131 L C -0.563 176.564 176.870 0.427 0.000 1.006 131 L CA -0.870 54.334 54.840 0.607 0.000 0.836 131 L CB 0.447 42.832 42.059 0.544 0.000 1.221 131 L HN 0.339 nan 8.230 nan 0.000 0.418 132 V N 2.856 122.988 119.914 0.364 0.000 3.103 132 V HA 0.690 4.810 4.120 0.000 0.000 0.318 132 V C -1.010 175.243 176.094 0.265 0.000 1.114 132 V CA -0.992 61.450 62.300 0.236 0.000 1.020 132 V CB 1.938 33.844 31.823 0.137 0.000 1.085 132 V HN 0.743 nan 8.190 nan 0.000 0.446 133 L N 2.159 123.542 121.223 0.266 0.000 2.318 133 L HA 0.590 4.930 4.340 0.000 0.000 0.277 133 L C -0.144 176.847 176.870 0.202 0.000 1.008 133 L CA -0.182 54.826 54.840 0.280 0.000 0.846 133 L CB 0.921 43.204 42.059 0.373 0.000 1.220 133 L HN 0.773 nan 8.230 nan 0.000 0.423 134 K N 4.875 125.364 120.400 0.148 0.000 2.300 134 K HA 0.611 4.931 4.320 0.000 0.000 0.264 134 K C 0.823 177.466 176.600 0.072 0.000 1.083 134 K CA 0.208 56.554 56.287 0.098 0.000 0.958 134 K CB 0.849 33.398 32.500 0.082 0.000 1.318 134 K HN 0.897 nan 8.250 nan 0.000 0.448 135 G N 3.514 112.347 108.800 0.055 0.000 2.687 135 G HA2 -0.409 3.551 3.960 0.000 0.000 0.303 135 G HA3 -0.409 3.551 3.960 0.000 0.000 0.303 135 G C 0.420 175.338 174.900 0.030 0.000 1.209 135 G CA 0.672 45.788 45.100 0.026 0.000 0.968 135 G HN 0.743 nan 8.290 nan 0.000 0.549 136 D N 0.794 121.214 120.400 0.033 0.000 2.431 136 D HA 0.329 4.969 4.640 0.000 0.000 0.213 136 D C 0.648 176.991 176.300 0.073 0.000 1.130 136 D CA 0.681 54.706 54.000 0.042 0.000 0.834 136 D CB 0.353 41.164 40.800 0.019 0.000 0.985 136 D HN 0.656 nan 8.370 nan 0.000 0.504 137 K N 0.650 121.093 120.400 0.071 0.000 2.324 137 K HA 0.467 4.787 4.320 0.000 0.000 0.253 137 K C -0.785 175.872 176.600 0.096 0.000 0.932 137 K CA -0.773 55.546 56.287 0.055 0.000 0.799 137 K CB 1.642 34.144 32.500 0.003 0.000 1.154 137 K HN -0.048 nan 8.250 nan 0.000 0.425 138 L N 2.825 124.100 121.223 0.087 0.000 2.395 138 L HA 0.602 4.943 4.340 0.000 0.000 0.269 138 L C -0.149 176.818 176.870 0.163 0.000 1.133 138 L CA -0.331 54.621 54.840 0.187 0.000 0.812 138 L CB 1.489 43.695 42.059 0.244 0.000 1.125 138 L HN 0.836 nan 8.230 nan 0.000 0.452 139 A N 2.547 125.588 122.820 0.368 0.000 2.594 139 A HA 0.717 5.037 4.320 0.000 0.000 0.295 139 A C -1.406 176.515 177.584 0.561 0.000 1.071 139 A CA -0.472 51.821 52.037 0.427 0.000 0.685 139 A CB 1.780 20.918 19.000 0.231 0.000 1.285 139 A HN 0.305 nan 8.150 nan 0.000 0.405 140 V N 1.808 122.066 119.914 0.573 0.000 2.398 140 V HA 0.640 4.761 4.120 0.000 0.000 0.286 140 V C 0.049 176.332 176.094 0.315 0.000 1.026 140 V CA -0.026 62.564 62.300 0.483 0.000 0.868 140 V CB 1.012 33.099 31.823 0.439 0.000 0.982 140 V HN 1.394 nan 8.190 nan 0.000 0.443 141 V N 2.370 122.467 119.914 0.304 0.000 3.182 141 V HA 1.028 5.148 4.120 0.000 0.000 0.308 141 V C -0.455 175.804 176.094 0.275 0.000 1.240 141 V CA -0.536 61.908 62.300 0.239 0.000 1.063 141 V CB 2.225 34.177 31.823 0.216 0.000 1.076 141 V HN 0.905 nan 8.190 nan 0.000 0.446 142 S N 0.270 116.111 115.700 0.235 0.000 2.627 142 S HA 0.957 5.427 4.470 0.000 0.000 0.283 142 S C -0.461 174.312 174.600 0.287 0.000 1.127 142 S CA 0.012 58.359 58.200 0.244 0.000 0.863 142 S CB 1.967 65.195 63.200 0.047 0.000 1.121 142 S HN 2.167 nan 8.310 nan 0.000 0.479 143 T N -1.220 113.543 114.554 0.349 0.000 2.883 143 T HA 0.856 5.206 4.350 0.000 0.000 0.296 143 T C -0.184 174.664 174.700 0.247 0.000 1.117 143 T CA -0.703 61.578 62.100 0.302 0.000 1.006 143 T CB 1.195 70.298 68.868 0.393 0.000 1.191 143 T HN 1.384 nan 8.240 nan 0.000 0.508 144 A N 2.014 124.944 122.820 0.183 0.000 2.316 144 A HA 0.709 5.029 4.320 0.000 0.000 0.284 144 A C 0.944 178.663 177.584 0.225 0.000 1.115 144 A CA -0.513 51.604 52.037 0.133 0.000 0.812 144 A CB -0.451 18.595 19.000 0.076 0.000 1.064 144 A HN 1.032 nan 8.150 nan 0.000 0.489 145 N N 0.210 119.023 118.700 0.189 0.000 1.414 145 N HA -0.218 4.522 4.740 0.000 0.000 0.142 145 N C 0.218 176.225 175.510 0.828 0.000 0.587 145 N CA 1.882 55.211 53.050 0.465 0.000 1.068 145 N CB -0.642 38.039 38.487 0.325 0.000 1.317 145 N HN 0.751 nan 8.380 nan 0.000 0.463 146 Q N 1.984 122.096 119.800 0.520 0.000 2.172 146 Q HA 0.257 4.597 4.340 0.000 0.000 0.217 146 Q C -0.868 175.199 176.000 0.113 0.000 0.832 146 Q CA 0.057 56.029 55.803 0.281 0.000 1.010 146 Q CB -0.032 28.730 28.738 0.041 0.000 1.133 146 Q HN 0.413 nan 8.270 nan 0.000 0.489 147 D N 0.923 121.426 120.400 0.171 0.000 2.382 147 D HA 0.122 4.762 4.640 0.000 0.000 0.240 147 D C -0.081 176.235 176.300 0.027 0.000 1.146 147 D CA 0.371 54.419 54.000 0.079 0.000 0.897 147 D CB 1.092 41.952 40.800 0.100 0.000 1.197 147 D HN -0.091 nan 8.370 nan 0.000 0.432 148 S N 0.589 116.220 115.700 -0.115 0.000 2.542 148 S HA 0.473 4.943 4.470 0.000 0.000 0.293 148 S C -2.169 172.207 174.600 -0.373 0.000 1.089 148 S CA -1.687 56.301 58.200 -0.353 0.000 0.961 148 S CB 1.783 64.733 63.200 -0.417 0.000 1.062 148 S HN -0.031 nan 8.310 nan 0.000 0.483 149 P HA -0.028 nan 4.420 nan 0.000 0.219 149 P C 1.277 178.426 177.300 -0.250 0.000 1.146 149 P CA 0.931 63.804 63.100 -0.378 0.000 0.808 149 P CB -0.008 31.405 31.700 -0.479 0.000 0.779 150 L N -2.040 119.008 121.223 -0.292 0.000 2.353 150 L HA -0.098 4.242 4.340 0.000 0.000 0.220 150 L C 2.214 179.023 176.870 -0.103 0.000 1.133 150 L CA 1.179 55.921 54.840 -0.164 0.000 0.798 150 L CB -0.740 41.217 42.059 -0.171 0.000 0.922 150 L HN 0.048 nan 8.230 nan 0.000 0.445 151 M N -0.737 118.795 119.600 -0.113 0.000 2.562 151 M HA 0.132 4.612 4.480 0.000 0.000 0.257 151 M C 0.987 177.263 176.300 -0.040 0.000 1.099 151 M CA 0.574 55.836 55.300 -0.062 0.000 1.099 151 M CB -0.124 32.442 32.600 -0.056 0.000 1.427 151 M HN 0.329 nan 8.290 nan 0.000 0.489 152 G N 0.425 109.196 108.800 -0.048 0.000 2.707 152 G HA2 -0.151 3.809 3.960 0.000 0.000 0.686 152 G HA3 -0.151 3.809 3.960 0.000 0.000 0.686 152 G C 0.039 174.928 174.900 -0.017 0.000 1.315 152 G CA -0.638 44.447 45.100 -0.025 0.000 0.832 152 G HN 0.273 nan 8.290 nan 0.000 0.573 153 E N 0.099 120.296 120.200 -0.005 0.000 2.047 153 E HA -0.120 4.230 4.350 0.000 0.000 0.191 153 E C 3.006 179.611 176.600 0.008 0.000 0.987 153 E CA 1.766 58.169 56.400 0.004 0.000 0.799 153 E CB -0.457 29.250 29.700 0.010 0.000 0.752 153 E HN 1.008 nan 8.360 nan 0.000 0.449 154 A N 1.304 124.129 122.820 0.008 0.000 1.917 154 A HA -0.198 4.122 4.320 0.000 0.000 0.219 154 A C 2.285 179.876 177.584 0.011 0.000 1.182 154 A CA 1.498 53.541 52.037 0.010 0.000 0.633 154 A CB -0.611 18.394 19.000 0.009 0.000 0.819 154 A HN 0.171 nan 8.150 nan 0.000 0.448 155 I N -0.599 119.976 120.570 0.008 0.000 2.429 155 I HA -0.116 4.054 4.170 0.000 0.000 0.247 155 I C 2.658 178.785 176.117 0.016 0.000 1.099 155 I CA 1.452 62.758 61.300 0.010 0.000 1.422 155 I CB -0.088 37.915 38.000 0.004 0.000 1.112 155 I HN 0.478 nan 8.210 nan 0.000 0.430 156 S N -0.052 115.654 115.700 0.009 0.000 2.517 156 S HA 0.202 4.672 4.470 0.000 0.000 0.214 156 S C 1.689 176.309 174.600 0.033 0.000 0.991 156 S CA 0.472 58.684 58.200 0.020 0.000 0.906 156 S CB 0.603 63.797 63.200 -0.009 0.000 0.789 156 S HN 0.581 nan 8.310 nan 0.000 0.513 157 G N 0.605 109.420 108.800 0.025 0.000 2.162 157 G HA2 0.004 3.964 3.960 0.000 0.000 0.260 157 G HA3 0.004 3.964 3.960 0.000 0.000 0.260 157 G C 0.183 175.105 174.900 0.036 0.000 0.976 157 G CA 0.098 45.218 45.100 0.033 0.000 0.655 157 G HN 1.472 nan 8.290 nan 0.000 0.533 158 A N -1.621 121.211 122.820 0.020 0.000 2.569 158 A HA 0.989 5.309 4.320 0.000 0.000 0.290 158 A C -0.181 177.392 177.584 -0.019 0.000 1.136 158 A CA 0.509 52.556 52.037 0.016 0.000 0.710 158 A CB 1.680 20.694 19.000 0.024 0.000 1.303 158 A HN 1.388 nan 8.150 nan 0.000 0.413 159 S N -1.927 113.763 115.700 -0.016 0.000 2.625 159 S HA 0.875 5.345 4.470 0.000 0.000 0.271 159 S C -0.336 174.256 174.600 -0.014 0.000 1.161 159 S CA 0.561 58.747 58.200 -0.024 0.000 0.820 159 S CB 1.801 65.004 63.200 0.005 0.000 1.137 159 S HN 2.746 nan 8.310 nan 0.000 0.470 160 G N 0.921 109.720 108.800 -0.001 0.000 2.497 160 G HA2 0.116 4.076 3.960 0.000 0.000 0.686 160 G HA3 0.116 4.076 3.960 0.000 0.000 0.686 160 G C -1.453 173.478 174.900 0.052 0.000 1.288 160 G CA -0.688 44.441 45.100 0.050 0.000 0.899 160 G HN 0.942 nan 8.290 nan 0.000 0.608 161 F N 2.809 122.744 119.950 -0.025 0.000 2.404 161 F HA 0.635 5.162 4.527 0.000 0.000 0.358 161 F C -1.835 173.963 175.800 -0.002 0.000 1.120 161 F CA -2.631 55.350 58.000 -0.033 0.000 1.144 161 F CB 1.423 40.423 39.000 0.000 0.000 1.133 161 F HN 0.281 nan 8.300 nan 0.000 0.495 162 P HA 0.023 nan 4.420 nan 0.000 0.267 162 P C 0.470 177.466 177.300 -0.506 0.000 1.209 162 P CA 0.142 62.962 63.100 -0.466 0.000 0.763 162 P CB 0.632 32.026 31.700 -0.510 0.000 0.816 163 I N 2.727 123.260 120.570 -0.061 0.000 2.628 163 I HA 0.140 4.310 4.170 0.000 0.000 0.255 163 I C 1.072 177.265 176.117 0.127 0.000 1.119 163 I CA 1.314 62.659 61.300 0.075 0.000 1.448 163 I CB -0.693 37.449 38.000 0.237 0.000 1.133 163 I HN 0.391 nan 8.210 nan 0.000 0.438 164 M N -1.304 118.431 119.600 0.226 0.000 2.833 164 M HA 0.723 5.203 4.480 0.000 0.000 0.270 164 M C -0.773 175.779 176.300 0.420 0.000 1.209 164 M CA -0.516 54.938 55.300 0.257 0.000 0.826 164 M CB 1.810 34.491 32.600 0.135 0.000 1.657 164 M HN -0.115 nan 8.290 nan 0.000 0.492 165 G N 0.328 109.345 108.800 0.362 0.000 2.646 165 G HA2 0.674 4.634 3.960 0.000 0.000 0.291 165 G HA3 0.674 4.634 3.960 0.000 0.000 0.291 165 G C -2.834 172.086 174.900 0.034 0.000 1.445 165 G CA -0.829 44.363 45.100 0.152 0.000 0.814 165 G HN 1.086 nan 8.290 nan 0.000 0.495 166 L N 0.866 121.902 121.223 -0.312 0.000 2.381 166 L HA 0.648 4.988 4.340 0.000 0.000 0.274 166 L C -0.958 175.354 176.870 -0.929 0.000 0.988 166 L CA -0.833 53.596 54.840 -0.685 0.000 0.824 166 L CB 1.954 43.403 42.059 -1.017 0.000 1.263 166 L HN 0.494 nan 8.230 nan 0.000 0.410 167 D N 3.251 122.749 120.400 -1.502 0.000 2.339 167 D HA 0.194 4.834 4.640 0.000 0.000 0.256 167 D C 0.588 176.348 176.300 -0.900 0.000 1.214 167 D CA 0.067 52.827 54.000 -2.066 0.000 0.877 167 D CB 1.217 40.642 40.800 -2.290 0.000 1.111 167 D HN 0.397 nan 8.370 nan 0.000 0.478 168 V N 1.589 121.079 119.914 -0.707 0.000 3.121 168 V HA 0.388 4.508 4.120 0.000 0.000 0.344 168 V C 0.204 176.173 176.094 -0.207 0.000 1.390 168 V CA -1.008 61.126 62.300 -0.277 0.000 1.177 168 V CB -1.141 30.525 31.823 -0.262 0.000 1.163 168 V HN 0.270 nan 8.190 nan 0.000 0.484 169 W N 1.404 122.285 121.300 -0.698 0.000 2.158 169 W HA 0.343 5.003 4.660 0.000 0.000 0.339 169 W C 1.579 177.559 176.519 -0.898 0.000 1.294 169 W CA 0.079 56.968 57.345 -0.759 0.000 1.231 169 W CB 0.506 29.317 29.460 -1.083 0.000 1.143 169 W HN 0.245 nan 8.180 nan 0.000 0.571 170 E N 0.373 120.180 120.200 -0.655 0.000 2.204 170 E HA -0.271 4.080 4.350 0.000 0.000 0.195 170 E C 1.993 178.093 176.600 -0.833 0.000 0.990 170 E CA 1.493 57.297 56.400 -0.994 0.000 0.821 170 E CB -0.200 29.117 29.700 -0.637 0.000 0.750 170 E HN 0.609 nan 8.360 nan 0.000 0.477 171 H N -0.990 117.808 119.070 -0.452 0.000 2.518 171 H HA 0.092 4.648 4.556 0.000 0.000 0.289 171 H C 1.732 176.717 175.328 -0.572 0.000 1.051 171 H CA 0.848 56.627 56.048 -0.448 0.000 1.280 171 H CB -0.000 29.412 29.762 -0.583 0.000 1.380 171 H HN 0.112 nan 8.280 nan 0.000 0.566 172 A N 0.889 123.307 122.820 -0.669 0.000 2.167 172 A HA -0.038 4.282 4.320 0.000 0.000 0.214 172 A C 1.259 178.528 177.584 -0.524 0.000 1.151 172 A CA 0.757 52.466 52.037 -0.547 0.000 0.735 172 A CB -0.532 18.166 19.000 -0.504 0.000 0.802 172 A HN 0.756 nan 8.150 nan 0.000 0.467 173 Y N -7.301 112.649 120.300 -0.583 0.000 2.795 173 Y HA 0.385 4.936 4.550 0.000 0.000 0.274 173 Y C 1.181 177.030 175.900 -0.085 0.000 1.035 173 Y CA -0.891 56.917 58.100 -0.487 0.000 1.252 173 Y CB -0.464 37.248 38.460 -1.247 0.000 1.399 173 Y HN 0.003 nan 8.280 nan 0.000 0.579 174 Y N 1.565 121.647 120.300 -0.364 0.000 2.200 174 Y HA -0.085 4.465 4.550 0.000 0.000 0.290 174 Y C 2.039 177.911 175.900 -0.046 0.000 1.137 174 Y CA 2.028 60.020 58.100 -0.180 0.000 1.163 174 Y CB -0.080 38.216 38.460 -0.274 0.000 0.988 174 Y HN 0.226 nan 8.280 nan 0.000 0.518 175 L N -0.136 121.103 121.223 0.027 0.000 2.079 175 L HA -0.256 4.084 4.340 0.000 0.000 0.210 175 L C 2.400 179.209 176.870 -0.102 0.000 1.081 175 L CA 2.004 56.838 54.840 -0.010 0.000 0.752 175 L CB -0.402 41.668 42.059 0.018 0.000 0.896 175 L HN 0.152 nan 8.230 nan 0.000 0.433 176 K N -0.525 119.790 120.400 -0.141 0.000 2.244 176 K HA 0.010 4.330 4.320 0.000 0.000 0.200 176 K C 1.630 177.907 176.600 -0.539 0.000 1.052 176 K CA 0.601 56.663 56.287 -0.375 0.000 0.980 176 K CB 0.234 32.401 32.500 -0.554 0.000 0.838 176 K HN 0.108 nan 8.250 nan 0.000 0.481 177 F N 0.980 120.886 119.950 -0.073 0.000 2.720 177 F HA 0.238 4.765 4.527 0.000 0.000 0.301 177 F C 0.666 176.345 175.800 -0.202 0.000 1.103 177 F CA -0.562 57.395 58.000 -0.072 0.000 1.291 177 F CB 0.322 39.324 39.000 0.003 0.000 1.086 177 F HN -0.048 nan 8.300 nan 0.000 0.592 178 Q N 0.828 120.420 119.800 -0.345 0.000 1.802 178 Q HA -0.354 3.986 4.340 0.000 0.000 0.387 178 Q C 1.482 177.238 176.000 -0.406 0.000 0.822 178 Q CA 1.914 57.071 55.803 -1.077 0.000 0.840 178 Q CB -1.290 27.065 28.738 -0.639 0.000 3.553 178 Q HN 0.440 nan 8.270 nan 0.000 0.735 179 N N 0.714 119.342 118.700 -0.120 0.000 2.512 179 N HA -0.097 4.643 4.740 0.000 0.000 0.183 179 N C 0.192 175.748 175.510 0.077 0.000 1.073 179 N CA 0.946 54.076 53.050 0.134 0.000 0.911 179 N CB -0.047 38.506 38.487 0.110 0.000 0.964 179 N HN 0.284 nan 8.380 nan 0.000 0.447 180 R N 1.480 122.007 120.500 0.045 0.000 4.886 180 R HA 0.136 4.476 4.340 0.000 0.000 0.181 180 R C 1.612 177.825 176.300 -0.146 0.000 1.989 180 R CA -0.154 55.953 56.100 0.012 0.000 1.623 180 R CB -0.230 30.131 30.300 0.103 0.000 1.383 180 R HN 0.255 nan 8.270 nan 0.000 0.847 181 R N 0.990 121.301 120.500 -0.316 0.000 2.117 181 R HA -0.122 4.218 4.340 0.000 0.000 0.243 181 R C -0.882 175.188 176.300 -0.383 0.000 1.143 181 R CA 1.470 57.178 56.100 -0.655 0.000 0.968 181 R CB -0.556 29.374 30.300 -0.617 0.000 0.863 181 R HN 0.253 nan 8.270 nan 0.000 0.444 182 P HA -0.125 nan 4.420 nan 0.000 0.216 182 P C 0.346 177.569 177.300 -0.127 0.000 1.150 182 P CA 1.370 64.385 63.100 -0.141 0.000 0.837 182 P CB -0.052 31.607 31.700 -0.068 0.000 0.786 183 D N -2.011 118.327 120.400 -0.102 0.000 2.144 183 D HA -0.178 4.462 4.640 0.000 0.000 0.200 183 D C 1.842 178.000 176.300 -0.236 0.000 0.978 183 D CA 1.053 55.038 54.000 -0.025 0.000 0.833 183 D CB -0.987 39.928 40.800 0.192 0.000 0.961 183 D HN 0.210 nan 8.370 nan 0.000 0.470 184 Y N 1.358 121.151 120.300 -0.845 0.000 2.181 184 Y HA -0.111 4.439 4.550 0.000 0.000 0.288 184 Y C 2.052 177.666 175.900 -0.476 0.000 1.146 184 Y CA 1.127 58.501 58.100 -1.211 0.000 1.164 184 Y CB -0.451 37.161 38.460 -1.413 0.000 0.982 184 Y HN -0.092 nan 8.280 nan 0.000 0.515 185 I N 0.129 120.386 120.570 -0.521 0.000 2.286 185 I HA -0.291 3.879 4.170 0.000 0.000 0.248 185 I C 2.156 178.069 176.117 -0.339 0.000 1.115 185 I CA 1.155 62.166 61.300 -0.481 0.000 1.392 185 I CB -0.331 37.478 38.000 -0.318 0.000 1.065 185 I HN 0.112 nan 8.210 nan 0.000 0.418 186 K N 0.514 120.826 120.400 -0.146 0.000 2.103 186 K HA -0.097 4.224 4.320 0.000 0.000 0.204 186 K C 1.928 178.552 176.600 0.040 0.000 1.052 186 K CA 1.043 57.363 56.287 0.055 0.000 0.945 186 K CB -0.375 32.202 32.500 0.128 0.000 0.722 186 K HN 0.261 nan 8.250 nan 0.000 0.443 187 E N 0.246 120.460 120.200 0.023 0.000 2.153 187 E HA -0.154 4.196 4.350 0.000 0.000 0.194 187 E C 1.775 178.327 176.600 -0.079 0.000 0.988 187 E CA 0.490 56.947 56.400 0.095 0.000 0.811 187 E CB -0.309 29.617 29.700 0.376 0.000 0.746 187 E HN 0.218 nan 8.360 nan 0.000 0.466 188 F N 0.176 119.938 119.950 -0.314 0.000 2.154 188 F HA -0.214 4.313 4.527 0.000 0.000 0.301 188 F C 1.758 177.279 175.800 -0.464 0.000 1.087 188 F CA 1.370 59.091 58.000 -0.464 0.000 1.274 188 F CB -0.626 38.024 39.000 -0.583 0.000 1.009 188 F HN 0.029 nan 8.300 nan 0.000 0.485 189 W N 0.456 121.575 121.300 -0.302 0.000 2.421 189 W HA -0.189 4.471 4.660 0.000 0.000 0.270 189 W C 2.059 178.344 176.519 -0.390 0.000 1.233 189 W CA 0.559 57.692 57.345 -0.352 0.000 1.226 189 W CB -0.461 28.924 29.460 -0.126 0.000 1.121 189 W HN -0.033 nan 8.180 nan 0.000 0.579 190 N N -0.105 118.429 118.700 -0.276 0.000 2.416 190 N HA -0.076 4.664 4.740 0.000 0.000 0.177 190 N C 1.464 176.632 175.510 -0.570 0.000 1.036 190 N CA 1.627 54.384 53.050 -0.488 0.000 0.901 190 N CB 0.016 37.915 38.487 -0.980 0.000 0.976 190 N HN 0.206 nan 8.380 nan 0.000 0.444 191 V N -2.745 116.778 119.914 -0.651 0.000 3.432 191 V HA 0.301 4.421 4.120 0.000 0.000 0.298 191 V C 0.730 176.414 176.094 -0.683 0.000 1.464 191 V CA -0.443 61.480 62.300 -0.627 0.000 1.046 191 V CB 0.025 31.399 31.823 -0.749 0.000 0.887 191 V HN -0.146 nan 8.190 nan 0.000 0.441 192 V N 3.178 122.515 119.914 -0.962 0.000 2.585 192 V HA 0.317 4.437 4.120 0.000 0.000 0.296 192 V C 0.436 176.002 176.094 -0.879 0.000 1.035 192 V CA 0.233 61.850 62.300 -1.139 0.000 1.084 192 V CB 0.852 31.616 31.823 -1.764 0.000 0.953 192 V HN 0.651 nan 8.190 nan 0.000 0.483 193 N N 6.520 124.869 118.700 -0.586 0.000 2.508 193 N HA 0.138 4.878 4.740 0.000 0.000 0.253 193 N C 0.457 175.782 175.510 -0.309 0.000 1.145 193 N CA 0.051 52.894 53.050 -0.346 0.000 0.973 193 N CB 0.005 38.403 38.487 -0.148 0.000 1.305 193 N HN 0.833 nan 8.380 nan 0.000 0.506 194 W N 1.570 122.832 121.300 -0.063 0.000 2.425 194 W HA -0.074 4.587 4.660 0.000 0.000 0.277 194 W C 1.413 177.927 176.519 -0.009 0.000 1.231 194 W CA -0.162 57.157 57.345 -0.043 0.000 1.248 194 W CB 0.342 29.764 29.460 -0.064 0.000 1.117 194 W HN 0.422 nan 8.180 nan 0.000 0.568 195 D N 0.195 120.702 120.400 0.179 0.000 2.097 195 D HA -0.209 4.431 4.640 0.000 0.000 0.195 195 D C 1.833 178.208 176.300 0.125 0.000 0.989 195 D CA 1.624 55.704 54.000 0.134 0.000 0.827 195 D CB -0.525 40.328 40.800 0.089 0.000 0.966 195 D HN 0.130 nan 8.370 nan 0.000 0.456 196 E N 0.707 120.962 120.200 0.093 0.000 2.107 196 E HA -0.027 4.323 4.350 0.000 0.000 0.191 196 E C 1.842 178.523 176.600 0.134 0.000 0.982 196 E CA 1.150 57.609 56.400 0.099 0.000 0.809 196 E CB -0.260 29.483 29.700 0.071 0.000 0.756 196 E HN 0.151 nan 8.360 nan 0.000 0.459 197 A N 0.885 123.787 122.820 0.137 0.000 1.877 197 A HA -0.071 4.249 4.320 0.000 0.000 0.216 197 A C 2.460 180.205 177.584 0.268 0.000 1.186 197 A CA 2.105 54.262 52.037 0.199 0.000 0.620 197 A CB -1.094 18.055 19.000 0.249 0.000 0.822 197 A HN 0.382 nan 8.150 nan 0.000 0.443 198 A N -0.171 122.802 122.820 0.256 0.000 1.902 198 A HA 0.141 4.461 4.320 0.000 0.000 0.217 198 A C 2.509 180.254 177.584 0.268 0.000 1.181 198 A CA 2.174 54.365 52.037 0.257 0.000 0.623 198 A CB -1.028 18.085 19.000 0.187 0.000 0.818 198 A HN 1.078 nan 8.150 nan 0.000 0.443 199 A N -0.125 122.817 122.820 0.203 0.000 1.902 199 A HA -0.178 4.142 4.320 0.000 0.000 0.217 199 A C 2.255 179.960 177.584 0.203 0.000 1.181 199 A CA 1.579 53.717 52.037 0.170 0.000 0.623 199 A CB -0.468 18.612 19.000 0.133 0.000 0.818 199 A HN 0.563 nan 8.150 nan 0.000 0.443 200 R N -2.086 118.569 120.500 0.260 0.000 2.092 200 R HA -0.075 4.266 4.340 0.000 0.000 0.231 200 R C 1.995 178.558 176.300 0.438 0.000 1.119 200 R CA 1.436 57.758 56.100 0.370 0.000 0.970 200 R CB -0.476 30.023 30.300 0.333 0.000 0.864 200 R HN 0.581 nan 8.270 nan 0.000 0.440 201 F N 1.587 121.678 119.950 0.234 0.000 2.134 201 F HA -0.119 4.408 4.527 0.000 0.000 0.299 201 F C 2.220 178.090 175.800 0.116 0.000 1.097 201 F CA 1.224 59.338 58.000 0.190 0.000 1.264 201 F CB -0.326 38.760 39.000 0.144 0.000 1.001 201 F HN -0.035 nan 8.300 nan 0.000 0.479 202 A N 0.254 123.113 122.820 0.065 0.000 1.898 202 A HA 0.025 4.345 4.320 0.000 0.000 0.216 202 A C 2.400 179.919 177.584 -0.108 0.000 1.181 202 A CA 1.615 53.610 52.037 -0.069 0.000 0.620 202 A CB -1.501 17.528 19.000 0.049 0.000 0.819 202 A HN 0.464 nan 8.150 nan 0.000 0.442 203 A N -1.231 121.568 122.820 -0.035 0.000 1.929 203 A HA 0.003 4.324 4.320 0.000 0.000 0.216 203 A C 1.437 178.894 177.584 -0.213 0.000 1.176 203 A CA 1.618 53.607 52.037 -0.080 0.000 0.628 203 A CB -0.323 18.672 19.000 -0.009 0.000 0.816 203 A HN 0.503 nan 8.150 nan 0.000 0.444 204 K N -2.201 118.047 120.400 -0.252 0.000 3.495 204 K HA -0.232 4.088 4.320 0.000 0.000 0.315 204 K C 0.219 176.218 176.600 -1.001 0.000 1.301 204 K CA 1.827 57.836 56.287 -0.462 0.000 0.985 204 K CB -1.352 30.949 32.500 -0.332 0.000 1.244 204 K HN 0.643 nan 8.250 nan 0.000 0.433 205 K N 0.000 119.832 120.400 -0.947 0.000 2.780 205 K HA 0.000 4.320 4.320 0.000 0.000 0.191 205 K CA 0.000 55.769 56.287 -0.864 0.000 0.838 205 K CB 0.000 32.271 32.500 -0.382 0.000 1.064 205 K HN 0.000 nan 8.250 nan 0.000 0.543